REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vk8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGDFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTTIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIQKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 E N 0.857 121.071 120.200 0.022 0.000 2.277 3 E HA 0.684 4.971 4.350 -0.105 0.000 0.266 3 E C -1.355 175.266 176.600 0.035 0.000 0.901 3 E CA -0.645 55.770 56.400 0.024 0.000 0.782 3 E CB 2.815 32.522 29.700 0.012 0.000 1.228 3 E HN 0.431 nan 8.360 nan 0.000 0.424 4 I N 0.674 121.272 120.570 0.045 0.000 2.894 4 I HA 0.275 4.382 4.170 -0.105 0.000 0.302 4 I C -0.397 175.754 176.117 0.057 0.000 1.188 4 I CA -0.545 60.793 61.300 0.063 0.000 1.014 4 I CB 2.233 40.293 38.000 0.100 0.000 1.242 4 I HN 0.665 nan 8.210 nan 0.000 0.430 5 T N 3.205 117.794 114.554 0.059 0.000 2.900 5 T HA 0.088 4.375 4.350 -0.105 0.000 0.307 5 T C 0.970 175.706 174.700 0.060 0.000 1.065 5 T CA -0.426 61.702 62.100 0.046 0.000 1.105 5 T CB 1.142 70.041 68.868 0.050 0.000 0.979 5 T HN 0.592 nan 8.240 nan 0.000 0.544 6 L N 2.739 123.971 121.223 0.015 0.000 2.042 6 L HA 0.137 4.414 4.340 -0.105 0.000 0.210 6 L C 2.539 179.434 176.870 0.042 0.000 1.076 6 L CA 2.491 57.328 54.840 -0.005 0.000 0.749 6 L CB -1.386 40.639 42.059 -0.057 0.000 0.893 6 L HN 0.984 nan 8.230 nan 0.000 0.432 7 G N -0.930 107.892 108.800 0.036 0.000 2.446 7 G HA2 -0.347 3.550 3.960 -0.105 0.000 0.217 7 G HA3 -0.347 3.550 3.960 -0.105 0.000 0.217 7 G C 1.741 176.698 174.900 0.095 0.000 1.168 7 G CA 0.900 46.024 45.100 0.039 0.000 0.771 7 G HN 0.428 nan 8.290 nan 0.000 0.551 8 K N -0.739 119.756 120.400 0.158 0.000 2.097 8 K HA -0.130 4.128 4.320 -0.105 0.000 0.206 8 K C 2.145 178.829 176.600 0.139 0.000 1.049 8 K CA 1.032 57.435 56.287 0.195 0.000 0.933 8 K CB -0.328 32.257 32.500 0.142 0.000 0.717 8 K HN 0.385 nan 8.250 nan 0.000 0.442 9 Y N 1.351 121.645 120.300 -0.010 0.000 2.165 9 Y HA -0.295 4.191 4.550 -0.106 0.000 0.286 9 Y C 1.940 177.783 175.900 -0.095 0.000 1.155 9 Y CA 1.621 59.699 58.100 -0.038 0.000 1.164 9 Y CB -0.345 38.089 38.460 -0.044 0.000 0.978 9 Y HN 0.111 nan 8.280 nan 0.000 0.513 10 L N -0.386 120.810 121.223 -0.044 0.000 1.990 10 L HA -0.246 4.031 4.340 -0.105 0.000 0.213 10 L C 1.978 178.610 176.870 -0.396 0.000 1.072 10 L CA 2.063 56.722 54.840 -0.302 0.000 0.755 10 L CB -1.140 40.581 42.059 -0.563 0.000 0.889 10 L HN 0.226 nan 8.230 nan 0.000 0.432 11 F N -0.117 119.802 119.950 -0.052 0.000 2.259 11 F HA -0.066 4.389 4.527 -0.119 0.000 0.298 11 F C 2.500 178.239 175.800 -0.103 0.000 1.088 11 F CA 0.911 58.865 58.000 -0.076 0.000 1.358 11 F CB -0.761 38.194 39.000 -0.075 0.000 1.040 11 F HN 0.131 nan 8.300 nan 0.000 0.505 12 E N 0.258 120.464 120.200 0.009 0.000 2.077 12 E HA -0.155 4.133 4.350 -0.105 0.000 0.193 12 E C 2.384 178.894 176.600 -0.151 0.000 0.989 12 E CA 0.734 57.089 56.400 -0.075 0.000 0.800 12 E CB -0.239 29.393 29.700 -0.113 0.000 0.746 12 E HN 0.270 nan 8.360 nan 0.000 0.452 13 R N 0.623 120.964 120.500 -0.265 0.000 2.075 13 R HA -0.022 4.256 4.340 -0.105 0.000 0.232 13 R C 2.631 178.859 176.300 -0.120 0.000 1.126 13 R CA 0.581 56.535 56.100 -0.244 0.000 0.963 13 R CB -1.009 29.098 30.300 -0.321 0.000 0.858 13 R HN 0.244 nan 8.270 nan 0.000 0.435 14 L N 0.781 121.957 121.223 -0.079 0.000 2.042 14 L HA -0.192 4.085 4.340 -0.105 0.000 0.210 14 L C 2.669 179.536 176.870 -0.006 0.000 1.076 14 L CA 1.533 56.364 54.840 -0.015 0.000 0.749 14 L CB -0.477 41.607 42.059 0.043 0.000 0.893 14 L HN 0.189 nan 8.230 nan 0.000 0.432 15 K N 0.147 120.544 120.400 -0.004 0.000 2.063 15 K HA -0.251 4.006 4.320 -0.105 0.000 0.208 15 K C 2.119 178.701 176.600 -0.030 0.000 1.048 15 K CA 1.632 57.912 56.287 -0.012 0.000 0.928 15 K CB -0.052 32.441 32.500 -0.012 0.000 0.713 15 K HN 0.349 nan 8.250 nan 0.000 0.442 16 Q N -0.015 119.754 119.800 -0.052 0.000 2.170 16 Q HA -0.109 4.169 4.340 -0.105 0.000 0.203 16 Q C 1.644 177.603 176.000 -0.067 0.000 0.976 16 Q CA 1.543 57.309 55.803 -0.061 0.000 0.858 16 Q CB 0.145 28.835 28.738 -0.080 0.000 0.907 16 Q HN 0.377 nan 8.270 nan 0.000 0.433 17 V N -2.518 117.355 119.914 -0.069 0.000 3.342 17 V HA 0.260 4.317 4.120 -0.105 0.000 0.322 17 V C 0.106 176.160 176.094 -0.066 0.000 1.370 17 V CA 0.089 62.330 62.300 -0.099 0.000 1.170 17 V CB -0.145 31.608 31.823 -0.116 0.000 1.101 17 V HN 0.356 nan 8.190 nan 0.000 0.442 18 N N -0.346 118.337 118.700 -0.028 0.000 2.818 18 N HA -0.155 4.523 4.740 -0.105 0.000 0.250 18 N C -0.423 175.136 175.510 0.081 0.000 1.108 18 N CA 1.021 54.074 53.050 0.005 0.000 0.745 18 N CB -1.528 36.946 38.487 -0.023 0.000 1.104 18 N HN 0.528 nan 8.380 nan 0.000 0.557 19 V N 1.258 121.227 119.914 0.091 0.000 2.318 19 V HA 0.322 4.379 4.120 -0.105 0.000 0.271 19 V C 0.921 177.043 176.094 0.046 0.000 1.030 19 V CA -0.338 62.054 62.300 0.154 0.000 0.844 19 V CB 1.359 33.247 31.823 0.108 0.000 1.015 19 V HN 0.295 nan 8.190 nan 0.000 0.460 20 N N 1.919 120.645 118.700 0.043 0.000 2.210 20 N HA 0.110 4.787 4.740 -0.105 0.000 0.203 20 N C 0.093 175.434 175.510 -0.282 0.000 1.175 20 N CA 0.010 53.016 53.050 -0.074 0.000 0.894 20 N CB 0.932 39.412 38.487 -0.012 0.000 1.041 20 N HN 0.581 nan 8.380 nan 0.000 0.506 21 T N 0.709 114.954 114.554 -0.515 0.000 2.829 21 T HA 0.520 4.807 4.350 -0.105 0.000 0.280 21 T C -0.688 173.380 174.700 -1.053 0.000 0.999 21 T CA -0.509 60.997 62.100 -0.990 0.000 0.983 21 T CB 2.502 70.498 68.868 -1.454 0.000 0.968 21 T HN -0.323 nan 8.240 nan 0.000 0.446 22 V N 3.913 123.269 119.914 -0.930 0.000 2.495 22 V HA 0.575 4.632 4.120 -0.105 0.000 0.298 22 V C -0.784 174.764 176.094 -0.910 0.000 1.031 22 V CA -0.894 61.055 62.300 -0.586 0.000 0.871 22 V CB 1.044 32.845 31.823 -0.037 0.000 0.988 22 V HN 0.755 nan 8.190 nan 0.000 0.432 23 F N 1.992 121.700 119.950 -0.404 0.000 2.411 23 F HA 0.937 5.266 4.527 -0.329 0.000 0.324 23 F C 0.999 176.523 175.800 -0.461 0.000 1.086 23 F CA 0.585 58.281 58.000 -0.506 0.000 1.028 23 F CB 1.663 40.475 39.000 -0.314 0.000 1.284 23 F HN 0.839 nan 8.300 nan 0.000 0.501 24 G N 0.152 108.790 108.800 -0.270 0.000 2.343 24 G HA2 0.254 4.151 3.960 -0.105 0.000 0.562 24 G HA3 0.254 4.151 3.960 -0.105 0.000 0.562 24 G C -2.374 172.532 174.900 0.009 0.000 1.269 24 G CA -1.208 43.870 45.100 -0.037 0.000 1.011 24 G HN 0.547 nan 8.290 nan 0.000 0.498 25 L N 1.522 122.956 121.223 0.351 0.000 2.388 25 L HA 0.728 5.006 4.340 -0.105 0.000 0.264 25 L C -1.938 175.224 176.870 0.487 0.000 0.998 25 L CA -1.630 53.472 54.840 0.437 0.000 0.817 25 L CB 2.604 44.797 42.059 0.222 0.000 1.338 25 L HN 0.557 nan 8.230 nan 0.000 0.414 26 P HA 0.444 nan 4.420 nan 0.000 0.274 26 P C -0.762 176.641 177.300 0.171 0.000 1.237 26 P CA -0.246 62.971 63.100 0.195 0.000 0.793 26 P CB 1.425 33.191 31.700 0.110 0.000 0.977 27 G N 0.550 109.437 108.800 0.146 0.000 2.677 27 G HA2 0.279 4.176 3.960 -0.105 0.000 0.291 27 G HA3 0.279 4.176 3.960 -0.105 0.000 0.291 27 G C 0.454 175.407 174.900 0.088 0.000 1.435 27 G CA -0.527 44.671 45.100 0.163 0.000 0.826 27 G HN 0.461 nan 8.290 nan 0.000 0.491 28 D N -0.187 120.204 120.400 -0.014 0.000 2.158 28 D HA -0.189 4.388 4.640 -0.105 0.000 0.197 28 D C 1.422 177.644 176.300 -0.129 0.000 0.995 28 D CA 1.335 55.246 54.000 -0.149 0.000 0.846 28 D CB -0.175 40.459 40.800 -0.275 0.000 0.941 28 D HN 0.239 nan 8.370 nan 0.000 0.456 29 F N 1.290 121.338 119.950 0.163 0.000 2.699 29 F HA 0.046 4.506 4.527 -0.112 0.000 0.298 29 F C 1.469 177.318 175.800 0.082 0.000 1.154 29 F CA 0.839 58.905 58.000 0.111 0.000 1.457 29 F CB -0.546 38.537 39.000 0.138 0.000 1.106 29 F HN 0.148 nan 8.300 nan 0.000 0.585 30 N N -0.870 117.956 118.700 0.210 0.000 2.159 30 N HA 0.048 4.725 4.740 -0.105 0.000 0.217 30 N C 1.025 176.558 175.510 0.039 0.000 1.223 30 N CA 0.164 53.289 53.050 0.126 0.000 0.896 30 N CB -0.840 37.728 38.487 0.134 0.000 1.064 30 N HN 0.225 nan 8.380 nan 0.000 0.518 31 L N -0.385 120.851 121.223 0.021 0.000 2.017 31 L HA -0.068 4.209 4.340 -0.105 0.000 0.208 31 L C 2.334 179.191 176.870 -0.021 0.000 1.073 31 L CA 1.489 56.312 54.840 -0.028 0.000 0.745 31 L CB -0.666 41.377 42.059 -0.027 0.000 0.894 31 L HN 0.275 nan 8.230 nan 0.000 0.432 32 S N 0.058 115.764 115.700 0.010 0.000 2.382 32 S HA -0.163 4.244 4.470 -0.105 0.000 0.228 32 S C 1.893 176.519 174.600 0.043 0.000 1.027 32 S CA 1.089 59.302 58.200 0.021 0.000 0.991 32 S CB -0.192 63.025 63.200 0.028 0.000 0.823 32 S HN 0.278 nan 8.310 nan 0.000 0.469 33 L N 1.797 123.054 121.223 0.056 0.000 2.017 33 L HA 0.053 4.331 4.340 -0.105 0.000 0.208 33 L C 2.028 178.977 176.870 0.132 0.000 1.073 33 L CA 1.751 56.661 54.840 0.117 0.000 0.745 33 L CB -0.705 41.418 42.059 0.107 0.000 0.894 33 L HN 0.365 nan 8.230 nan 0.000 0.432 34 L N -0.708 120.491 121.223 -0.040 0.000 2.131 34 L HA -0.212 4.065 4.340 -0.105 0.000 0.210 34 L C 2.193 178.972 176.870 -0.152 0.000 1.092 34 L CA 1.093 55.780 54.840 -0.255 0.000 0.759 34 L CB -1.007 40.747 42.059 -0.507 0.000 0.903 34 L HN 0.290 nan 8.230 nan 0.000 0.435 35 D N 0.467 120.861 120.400 -0.010 0.000 2.172 35 D HA -0.180 4.397 4.640 -0.105 0.000 0.196 35 D C 2.079 178.431 176.300 0.087 0.000 0.999 35 D CA 1.127 55.179 54.000 0.087 0.000 0.856 35 D CB -0.063 40.762 40.800 0.043 0.000 0.934 35 D HN 0.242 nan 8.370 nan 0.000 0.453 36 K N 0.317 120.736 120.400 0.032 0.000 2.288 36 K HA 0.019 4.277 4.320 -0.105 0.000 0.201 36 K C 2.269 178.759 176.600 -0.184 0.000 1.048 36 K CA 0.041 56.362 56.287 0.057 0.000 0.956 36 K CB -0.075 32.588 32.500 0.271 0.000 0.746 36 K HN 0.317 nan 8.250 nan 0.000 0.461 37 I N 0.307 120.481 120.570 -0.661 0.000 2.208 37 I HA -0.293 3.814 4.170 -0.105 0.000 0.245 37 I C 1.573 177.326 176.117 -0.606 0.000 1.097 37 I CA 1.453 62.136 61.300 -1.027 0.000 1.363 37 I CB -0.352 36.889 38.000 -1.265 0.000 1.051 37 I HN 0.063 nan 8.210 nan 0.000 0.413 38 Y N 0.577 120.752 120.300 -0.208 0.000 2.583 38 Y HA -0.054 4.433 4.550 -0.105 0.000 0.293 38 Y C 2.020 177.879 175.900 -0.068 0.000 1.157 38 Y CA 0.426 58.461 58.100 -0.109 0.000 1.315 38 Y CB -0.464 37.944 38.460 -0.086 0.000 1.021 38 Y HN 0.232 nan 8.280 nan 0.000 0.536 39 E N -0.419 119.799 120.200 0.030 0.000 2.474 39 E HA 0.108 4.396 4.350 -0.105 0.000 0.194 39 E C -0.412 176.199 176.600 0.017 0.000 1.041 39 E CA 0.112 56.535 56.400 0.038 0.000 0.874 39 E CB 0.570 30.300 29.700 0.050 0.000 0.914 39 E HN 0.030 nan 8.360 nan 0.000 0.498 40 V N 2.214 122.115 119.914 -0.022 0.000 2.350 40 V HA 0.140 4.198 4.120 -0.105 0.000 0.285 40 V C -0.200 175.875 176.094 -0.031 0.000 1.014 40 V CA -0.842 61.449 62.300 -0.015 0.000 0.831 40 V CB 1.418 33.242 31.823 0.001 0.000 1.000 40 V HN 0.019 nan 8.190 nan 0.000 0.433 41 E N 3.238 123.434 120.200 -0.008 0.000 2.414 41 E HA 0.415 4.703 4.350 -0.105 0.000 0.263 41 E C 1.197 177.787 176.600 -0.016 0.000 1.000 41 E CA 1.574 57.972 56.400 -0.004 0.000 0.914 41 E CB 0.689 30.394 29.700 0.008 0.000 0.948 41 E HN 1.008 nan 8.360 nan 0.000 0.444 42 G N 3.634 112.424 108.800 -0.017 0.000 2.157 42 G HA2 -0.202 3.696 3.960 -0.105 0.000 0.248 42 G HA3 -0.202 3.696 3.960 -0.105 0.000 0.248 42 G C -0.150 174.712 174.900 -0.063 0.000 0.979 42 G CA 0.262 45.347 45.100 -0.025 0.000 0.650 42 G HN 0.331 nan 8.290 nan 0.000 0.529 43 M N 0.199 119.739 119.600 -0.100 0.000 2.364 43 M HA 0.617 5.034 4.480 -0.105 0.000 0.334 43 M C 0.462 176.620 176.300 -0.237 0.000 1.107 43 M CA -0.715 54.476 55.300 -0.182 0.000 0.988 43 M CB 1.693 34.165 32.600 -0.213 0.000 1.673 43 M HN 0.547 nan 8.290 nan 0.000 0.441 44 R N 1.111 121.421 120.500 -0.316 0.000 2.808 44 R HA 0.600 4.877 4.340 -0.105 0.000 0.272 44 R C -1.694 174.389 176.300 -0.362 0.000 0.995 44 R CA -0.883 55.038 56.100 -0.298 0.000 0.917 44 R CB 2.204 32.303 30.300 -0.334 0.000 1.217 44 R HN 0.825 nan 8.270 nan 0.000 0.471 45 W N 2.726 123.792 121.300 -0.389 0.000 2.376 45 W HA 0.415 5.205 4.660 0.216 0.000 0.312 45 W C -0.155 176.264 176.519 -0.167 0.000 1.060 45 W CA -0.358 56.786 57.345 -0.335 0.000 1.221 45 W CB 1.918 31.255 29.460 -0.206 0.000 1.281 45 W HN 0.949 nan 8.180 nan 0.000 0.456 46 A N 4.475 126.734 122.820 -0.935 0.000 1.902 46 A HA 0.095 4.352 4.320 -0.105 0.000 0.217 46 A C 1.493 179.009 177.584 -0.115 0.000 1.181 46 A CA 1.688 53.349 52.037 -0.627 0.000 0.623 46 A CB -1.203 17.342 19.000 -0.758 0.000 0.818 46 A HN 1.579 nan 8.150 nan 0.000 0.443 47 G N -0.220 108.167 108.800 -0.689 0.000 2.401 47 G HA2 -0.214 3.683 3.960 -0.105 0.000 0.283 47 G HA3 -0.214 3.683 3.960 -0.105 0.000 0.283 47 G C -0.356 174.513 174.900 -0.050 0.000 1.117 47 G CA 0.173 45.160 45.100 -0.189 0.000 1.051 47 G HN 0.704 nan 8.290 nan 0.000 0.510 48 N N -0.397 118.218 118.700 -0.141 0.000 2.415 48 N HA 0.516 5.193 4.740 -0.105 0.000 0.248 48 N C 1.542 177.061 175.510 0.015 0.000 1.271 48 N CA 0.384 53.425 53.050 -0.016 0.000 0.913 48 N CB 0.683 39.158 38.487 -0.019 0.000 1.129 48 N HN 0.544 nan 8.380 nan 0.000 0.444 49 A N 0.664 123.488 122.820 0.007 0.000 2.132 49 A HA 0.050 4.307 4.320 -0.105 0.000 0.213 49 A C 0.192 177.781 177.584 0.008 0.000 1.154 49 A CA 0.883 52.915 52.037 -0.009 0.000 0.753 49 A CB -0.611 18.346 19.000 -0.071 0.000 0.826 49 A HN 0.866 nan 8.150 nan 0.000 0.469 50 N N -2.837 115.871 118.700 0.013 0.000 3.046 50 N HA 0.289 4.966 4.740 -0.105 0.000 0.243 50 N C -0.465 175.043 175.510 -0.003 0.000 1.452 50 N CA -0.390 52.669 53.050 0.015 0.000 0.882 50 N CB 0.313 38.811 38.487 0.018 0.000 1.425 50 N HN -0.167 nan 8.380 nan 0.000 0.517 51 E N -0.356 119.837 120.200 -0.012 0.000 2.158 51 E HA 0.058 4.345 4.350 -0.105 0.000 0.191 51 E C 1.363 177.896 176.600 -0.112 0.000 0.982 51 E CA 0.562 56.941 56.400 -0.035 0.000 0.823 51 E CB -0.104 29.588 29.700 -0.013 0.000 0.766 51 E HN 0.508 nan 8.360 nan 0.000 0.468 52 L N 1.212 122.352 121.223 -0.138 0.000 2.017 52 L HA -0.158 4.119 4.340 -0.105 0.000 0.208 52 L C 1.343 177.964 176.870 -0.414 0.000 1.073 52 L CA 1.786 56.442 54.840 -0.307 0.000 0.745 52 L CB -0.578 41.330 42.059 -0.252 0.000 0.894 52 L HN 0.038 nan 8.230 nan 0.000 0.432 53 N N 0.384 118.991 118.700 -0.154 0.000 2.149 53 N HA -0.151 4.526 4.740 -0.105 0.000 0.188 53 N C 1.864 177.359 175.510 -0.025 0.000 1.019 53 N CA 1.595 54.649 53.050 0.006 0.000 0.857 53 N CB -0.662 37.865 38.487 0.066 0.000 0.997 53 N HN 0.538 nan 8.380 nan 0.000 0.426 54 A N 0.832 123.617 122.820 -0.059 0.000 1.908 54 A HA -0.027 4.230 4.320 -0.105 0.000 0.218 54 A C 2.343 179.838 177.584 -0.148 0.000 1.181 54 A CA 2.053 54.053 52.037 -0.060 0.000 0.627 54 A CB -0.858 18.128 19.000 -0.024 0.000 0.818 54 A HN 0.335 nan 8.150 nan 0.000 0.445 55 A N -1.486 121.233 122.820 -0.169 0.000 1.898 55 A HA 0.004 4.262 4.320 -0.105 0.000 0.216 55 A C 2.065 179.634 177.584 -0.024 0.000 1.181 55 A CA 1.443 53.382 52.037 -0.162 0.000 0.620 55 A CB -0.731 18.136 19.000 -0.222 0.000 0.819 55 A HN 0.528 nan 8.150 nan 0.000 0.442 56 Y N 0.039 120.336 120.300 -0.006 0.000 2.224 56 Y HA -0.097 4.395 4.550 -0.096 0.000 0.289 56 Y C 2.925 178.729 175.900 -0.159 0.000 1.146 56 Y CA 0.312 58.443 58.100 0.051 0.000 1.182 56 Y CB -1.110 37.376 38.460 0.044 0.000 0.983 56 Y HN 0.334 nan 8.280 nan 0.000 0.524 57 A N -0.042 122.699 122.820 -0.133 0.000 1.898 57 A HA -0.061 4.196 4.320 -0.105 0.000 0.216 57 A C 2.520 179.620 177.584 -0.807 0.000 1.181 57 A CA 1.747 53.514 52.037 -0.451 0.000 0.620 57 A CB -1.160 17.538 19.000 -0.505 0.000 0.819 57 A HN 0.362 nan 8.150 nan 0.000 0.442 58 A N -0.123 122.201 122.820 -0.826 0.000 1.940 58 A HA -0.229 4.028 4.320 -0.105 0.000 0.219 58 A C 1.953 179.465 177.584 -0.120 0.000 1.176 58 A CA 1.985 53.696 52.037 -0.543 0.000 0.631 58 A CB -0.560 18.315 19.000 -0.208 0.000 0.814 58 A HN 0.585 nan 8.150 nan 0.000 0.446 59 D N -0.275 120.115 120.400 -0.017 0.000 2.084 59 D HA -0.097 4.480 4.640 -0.105 0.000 0.194 59 D C 2.120 178.496 176.300 0.128 0.000 0.990 59 D CA 1.705 55.787 54.000 0.136 0.000 0.826 59 D CB -0.547 40.452 40.800 0.332 0.000 0.971 59 D HN 0.308 nan 8.370 nan 0.000 0.453 60 G N -0.646 108.185 108.800 0.053 0.000 2.440 60 G HA2 -0.325 3.572 3.960 -0.105 0.000 0.218 60 G HA3 -0.325 3.572 3.960 -0.105 0.000 0.218 60 G C 1.689 176.601 174.900 0.019 0.000 1.154 60 G CA 1.014 46.118 45.100 0.007 0.000 0.767 60 G HN 0.393 nan 8.290 nan 0.000 0.552 61 Y N 1.916 122.162 120.300 -0.090 0.000 2.145 61 Y HA -0.025 4.481 4.550 -0.074 0.000 0.286 61 Y C 2.968 178.872 175.900 0.007 0.000 1.145 61 Y CA 1.597 59.700 58.100 0.004 0.000 1.148 61 Y CB -0.319 38.209 38.460 0.113 0.000 0.981 61 Y HN 0.254 nan 8.280 nan 0.000 0.507 62 A N 0.513 123.458 122.820 0.209 0.000 1.940 62 A HA -0.217 4.040 4.320 -0.105 0.000 0.219 62 A C 2.264 179.853 177.584 0.009 0.000 1.176 62 A CA 1.869 53.985 52.037 0.133 0.000 0.631 62 A CB -0.636 18.451 19.000 0.145 0.000 0.814 62 A HN 0.550 nan 8.150 nan 0.000 0.446 63 R N -0.710 119.781 120.500 -0.014 0.000 2.081 63 R HA -0.092 4.186 4.340 -0.105 0.000 0.235 63 R C 1.800 177.903 176.300 -0.329 0.000 1.131 63 R CA 1.515 57.576 56.100 -0.066 0.000 0.960 63 R CB -0.304 30.010 30.300 0.024 0.000 0.856 63 R HN 0.462 nan 8.270 nan 0.000 0.436 64 I N 0.221 120.550 120.570 -0.401 0.000 2.494 64 I HA -0.087 4.020 4.170 -0.105 0.000 0.250 64 I C 1.983 177.896 176.117 -0.342 0.000 1.112 64 I CA 1.222 62.217 61.300 -0.509 0.000 1.438 64 I CB -0.504 37.240 38.000 -0.427 0.000 1.111 64 I HN -0.014 nan 8.210 nan 0.000 0.431 65 K N 0.161 120.349 120.400 -0.353 0.000 2.242 65 K HA 0.180 4.437 4.320 -0.105 0.000 0.200 65 K C 1.350 177.895 176.600 -0.091 0.000 1.050 65 K CA 1.222 57.321 56.287 -0.314 0.000 0.981 65 K CB 0.405 32.505 32.500 -0.666 0.000 0.795 65 K HN 0.328 nan 8.250 nan 0.000 0.477 66 G N -0.447 108.352 108.800 -0.001 0.000 3.033 66 G HA2 -0.110 3.787 3.960 -0.105 0.000 0.196 66 G HA3 -0.110 3.787 3.960 -0.105 0.000 0.196 66 G C 0.016 175.076 174.900 0.267 0.000 1.078 66 G CA 0.085 45.297 45.100 0.186 0.000 0.805 66 G HN 0.331 nan 8.290 nan 0.000 0.472 67 M N -0.626 119.118 119.600 0.240 0.000 3.084 67 M HA 0.783 5.200 4.480 -0.105 0.000 0.273 67 M C -0.670 175.816 176.300 0.309 0.000 1.242 67 M CA -0.080 55.375 55.300 0.257 0.000 0.819 67 M CB 1.803 34.588 32.600 0.307 0.000 1.625 67 M HN 1.131 nan 8.290 nan 0.000 0.493 68 S N -0.119 115.738 115.700 0.261 0.000 2.656 68 S HA 0.856 5.263 4.470 -0.105 0.000 0.273 68 S C -1.593 173.103 174.600 0.160 0.000 1.168 68 S CA -0.713 57.645 58.200 0.263 0.000 0.817 68 S CB 1.758 65.132 63.200 0.291 0.000 1.146 68 S HN 1.339 nan 8.310 nan 0.000 0.475 69 C N 1.485 120.864 119.300 0.132 0.000 2.608 69 C HA 0.801 5.199 4.460 -0.105 0.000 0.325 69 C C -0.903 174.191 174.990 0.174 0.000 1.147 69 C CA -0.546 58.550 59.018 0.131 0.000 1.359 69 C CB -0.052 27.750 27.740 0.104 0.000 1.912 69 C HN 0.983 nan 8.230 nan 0.000 0.466 70 I N 6.629 127.301 120.570 0.171 0.000 2.509 70 I HA 0.664 4.771 4.170 -0.105 0.000 0.293 70 I C -1.141 175.134 176.117 0.263 0.000 1.020 70 I CA -0.888 60.521 61.300 0.182 0.000 1.088 70 I CB 1.381 39.412 38.000 0.052 0.000 1.267 70 I HN 0.673 nan 8.210 nan 0.000 0.430 71 I N 6.880 127.646 120.570 0.326 0.000 2.389 71 I HA 0.386 4.493 4.170 -0.105 0.000 0.288 71 I C 0.016 176.355 176.117 0.371 0.000 0.999 71 I CA -0.319 61.195 61.300 0.358 0.000 1.129 71 I CB 1.983 40.227 38.000 0.408 0.000 1.288 71 I HN 0.603 nan 8.210 nan 0.000 0.444 72 T N 0.565 115.308 114.554 0.316 0.000 2.910 72 T HA 0.461 4.749 4.350 -0.105 0.000 0.287 72 T C -0.284 174.555 174.700 0.232 0.000 1.050 72 T CA -0.718 61.551 62.100 0.282 0.000 1.011 72 T CB 2.089 71.148 68.868 0.319 0.000 1.195 72 T HN 0.416 nan 8.240 nan 0.000 0.540 73 T N 0.481 115.169 114.554 0.223 0.000 2.902 73 T HA 0.500 4.787 4.350 -0.105 0.000 0.283 73 T C -0.551 174.308 174.700 0.266 0.000 1.009 73 T CA -0.734 61.545 62.100 0.298 0.000 1.051 73 T CB 0.035 69.111 68.868 0.346 0.000 0.999 73 T HN 0.518 nan 8.240 nan 0.000 0.474 74 F N 3.837 123.912 119.950 0.208 0.000 2.604 74 F HA 0.291 4.754 4.527 -0.108 0.000 0.390 74 F C 1.461 177.251 175.800 -0.017 0.000 1.053 74 F CA 1.908 59.965 58.000 0.096 0.000 1.256 74 F CB -0.305 38.674 39.000 -0.035 0.000 0.996 74 F HN 0.927 nan 8.300 nan 0.000 0.564 75 G N 3.850 112.070 108.800 -0.966 0.000 5.206 75 G HA2 -0.392 3.506 3.960 -0.105 0.000 0.328 75 G HA3 -0.392 3.506 3.960 -0.105 0.000 0.328 75 G C 1.045 175.491 174.900 -0.756 0.000 1.382 75 G CA 1.237 45.498 45.100 -1.399 0.000 0.994 75 G HN 1.591 nan 8.290 nan 0.000 0.800 76 V N -0.053 119.564 119.914 -0.495 0.000 2.427 76 V HA 0.329 4.386 4.120 -0.105 0.000 0.248 76 V C 2.691 178.653 176.094 -0.220 0.000 1.051 76 V CA 2.610 64.694 62.300 -0.360 0.000 1.048 76 V CB -1.288 30.268 31.823 -0.444 0.000 0.666 76 V HN 1.507 nan 8.190 nan 0.000 0.456 77 G N 1.463 110.169 108.800 -0.158 0.000 2.404 77 G HA2 -0.166 3.731 3.960 -0.105 0.000 0.213 77 G HA3 -0.166 3.731 3.960 -0.105 0.000 0.213 77 G C 1.486 176.396 174.900 0.017 0.000 1.189 77 G CA 0.818 45.906 45.100 -0.021 0.000 0.796 77 G HN 0.752 nan 8.290 nan 0.000 0.532 78 E N 0.523 120.738 120.200 0.026 0.000 2.077 78 E HA -0.090 4.197 4.350 -0.105 0.000 0.193 78 E C 2.391 179.037 176.600 0.077 0.000 0.989 78 E CA 0.841 57.341 56.400 0.167 0.000 0.800 78 E CB -0.529 29.248 29.700 0.129 0.000 0.746 78 E HN 0.418 nan 8.360 nan 0.000 0.452 79 L N 1.218 122.379 121.223 -0.103 0.000 2.141 79 L HA -0.095 4.183 4.340 -0.105 0.000 0.209 79 L C 2.575 179.420 176.870 -0.042 0.000 1.094 79 L CA 0.995 55.785 54.840 -0.082 0.000 0.763 79 L CB -0.323 41.630 42.059 -0.177 0.000 0.908 79 L HN 0.159 nan 8.230 nan 0.000 0.437 80 S N 0.131 115.798 115.700 -0.055 0.000 2.399 80 S HA -0.130 4.277 4.470 -0.105 0.000 0.231 80 S C 2.030 176.596 174.600 -0.056 0.000 1.022 80 S CA 1.196 59.369 58.200 -0.043 0.000 0.983 80 S CB -0.146 63.029 63.200 -0.042 0.000 0.803 80 S HN 0.506 nan 8.310 nan 0.000 0.480 81 A N 0.805 123.593 122.820 -0.054 0.000 2.169 81 A HA 0.255 4.512 4.320 -0.105 0.000 0.212 81 A C 1.857 179.385 177.584 -0.093 0.000 1.153 81 A CA 0.292 52.255 52.037 -0.123 0.000 0.756 81 A CB -0.411 18.462 19.000 -0.212 0.000 0.813 81 A HN 0.433 nan 8.150 nan 0.000 0.471 82 L N -0.345 120.870 121.223 -0.012 0.000 2.131 82 L HA -0.195 4.082 4.340 -0.105 0.000 0.210 82 L C 2.427 179.317 176.870 0.034 0.000 1.092 82 L CA 1.724 56.580 54.840 0.026 0.000 0.759 82 L CB -0.573 41.520 42.059 0.055 0.000 0.903 82 L HN 0.517 nan 8.230 nan 0.000 0.435 83 N N 0.528 119.271 118.700 0.073 0.000 2.244 83 N HA -0.119 4.559 4.740 -0.105 0.000 0.183 83 N C 1.787 177.421 175.510 0.207 0.000 1.016 83 N CA 1.340 54.525 53.050 0.225 0.000 0.866 83 N CB -0.077 38.582 38.487 0.286 0.000 0.980 83 N HN 0.207 nan 8.380 nan 0.000 0.430 84 G N 0.697 109.500 108.800 0.006 0.000 2.404 84 G HA2 -0.126 3.771 3.960 -0.105 0.000 0.215 84 G HA3 -0.126 3.771 3.960 -0.105 0.000 0.215 84 G C 1.388 176.281 174.900 -0.012 0.000 1.174 84 G CA 0.611 45.724 45.100 0.022 0.000 0.780 84 G HN 0.248 nan 8.290 nan 0.000 0.537 85 I N 2.056 122.586 120.570 -0.067 0.000 2.208 85 I HA -0.156 3.952 4.170 -0.105 0.000 0.245 85 I C 3.258 179.296 176.117 -0.132 0.000 1.097 85 I CA 1.258 62.523 61.300 -0.058 0.000 1.363 85 I CB -1.368 36.632 38.000 -0.001 0.000 1.051 85 I HN 0.260 nan 8.210 nan 0.000 0.413 86 A N 1.002 123.682 122.820 -0.234 0.000 1.902 86 A HA -0.103 4.154 4.320 -0.105 0.000 0.217 86 A C 2.519 179.501 177.584 -1.003 0.000 1.181 86 A CA 1.878 53.606 52.037 -0.515 0.000 0.623 86 A CB -1.330 17.370 19.000 -0.501 0.000 0.818 86 A HN 0.436 nan 8.150 nan 0.000 0.443 87 G N -0.858 107.224 108.800 -1.197 0.000 2.422 87 G HA2 -0.111 3.786 3.960 -0.105 0.000 0.218 87 G HA3 -0.111 3.786 3.960 -0.105 0.000 0.218 87 G C 1.760 176.388 174.900 -0.453 0.000 1.146 87 G CA 1.260 45.617 45.100 -1.239 0.000 0.769 87 G HN 0.496 nan 8.290 nan 0.000 0.547 88 S N -0.503 115.055 115.700 -0.237 0.000 2.383 88 S HA -0.102 4.305 4.470 -0.105 0.000 0.227 88 S C 1.901 176.443 174.600 -0.096 0.000 1.026 88 S CA 0.952 59.097 58.200 -0.092 0.000 0.981 88 S CB -0.377 62.817 63.200 -0.011 0.000 0.818 88 S HN 0.541 nan 8.310 nan 0.000 0.472 89 Y N 2.317 122.476 120.300 -0.235 0.000 2.163 89 Y HA -0.098 4.387 4.550 -0.108 0.000 0.288 89 Y C 2.470 178.248 175.900 -0.203 0.000 1.136 89 Y CA 1.126 59.098 58.100 -0.213 0.000 1.147 89 Y CB -0.672 37.662 38.460 -0.210 0.000 0.987 89 Y HN 0.221 nan 8.280 nan 0.000 0.509 90 A N 0.202 122.972 122.820 -0.083 0.000 1.908 90 A HA -0.187 4.070 4.320 -0.105 0.000 0.218 90 A C 1.864 179.498 177.584 0.085 0.000 1.181 90 A CA 2.012 54.051 52.037 0.003 0.000 0.627 90 A CB -0.519 18.488 19.000 0.011 0.000 0.818 90 A HN 0.625 nan 8.150 nan 0.000 0.445 91 E N -1.066 119.153 120.200 0.032 0.000 2.463 91 E HA 0.075 4.362 4.350 -0.105 0.000 0.193 91 E C -0.888 175.811 176.600 0.164 0.000 1.041 91 E CA -0.148 56.311 56.400 0.098 0.000 0.879 91 E CB -0.144 29.564 29.700 0.013 0.000 0.997 91 E HN 0.750 nan 8.360 nan 0.000 0.478 92 H N -0.480 118.503 119.070 -0.144 0.000 2.827 92 H HA -0.107 4.386 4.556 -0.105 0.000 0.330 92 H C -0.786 174.439 175.328 -0.172 0.000 1.236 92 H CA -0.007 55.935 56.048 -0.177 0.000 1.165 92 H CB -1.811 27.858 29.762 -0.156 0.000 1.532 92 H HN -0.061 nan 8.280 nan 0.000 0.434 93 V N 0.330 120.222 119.914 -0.037 0.000 2.448 93 V HA 0.390 4.447 4.120 -0.105 0.000 0.295 93 V C 1.075 177.166 176.094 -0.005 0.000 1.025 93 V CA -0.104 62.189 62.300 -0.011 0.000 0.859 93 V CB 2.015 33.861 31.823 0.038 0.000 0.988 93 V HN 0.564 nan 8.190 nan 0.000 0.431 94 G N 3.993 112.797 108.800 0.007 0.000 2.621 94 G HA2 0.447 4.344 3.960 -0.105 0.000 0.306 94 G HA3 0.447 4.344 3.960 -0.105 0.000 0.306 94 G C -0.482 174.475 174.900 0.095 0.000 0.893 94 G CA -0.050 45.077 45.100 0.045 0.000 1.486 94 G HN 0.520 nan 8.290 nan 0.000 0.477 95 V N 4.205 124.173 119.914 0.089 0.000 2.384 95 V HA 0.268 4.325 4.120 -0.105 0.000 0.287 95 V C -0.112 176.054 176.094 0.121 0.000 1.020 95 V CA -0.945 61.417 62.300 0.103 0.000 0.850 95 V CB 1.589 33.456 31.823 0.072 0.000 0.987 95 V HN 0.594 nan 8.190 nan 0.000 0.436 96 L N 5.463 126.763 121.223 0.128 0.000 2.283 96 L HA 0.392 4.670 4.340 -0.105 0.000 0.287 96 L C 0.012 176.980 176.870 0.163 0.000 1.073 96 L CA 0.334 55.251 54.840 0.128 0.000 0.822 96 L CB 0.187 42.305 42.059 0.098 0.000 1.186 96 L HN 0.733 nan 8.230 nan 0.000 0.436 97 H N 4.842 123.932 119.070 0.033 0.000 2.690 97 H HA 0.448 4.947 4.556 -0.096 0.000 0.289 97 H C -1.165 174.091 175.328 -0.121 0.000 1.089 97 H CA -0.945 55.101 56.048 -0.003 0.000 1.299 97 H CB 0.924 30.710 29.762 0.040 0.000 1.405 97 H HN 0.484 nan 8.280 nan 0.000 0.463 98 V N 6.726 126.665 119.914 0.043 0.000 2.407 98 V HA 0.152 4.210 4.120 -0.105 0.000 0.278 98 V C -0.144 175.844 176.094 -0.176 0.000 1.037 98 V CA -0.637 61.585 62.300 -0.131 0.000 0.900 98 V CB 1.425 33.234 31.823 -0.023 0.000 0.983 98 V HN 0.489 nan 8.190 nan 0.000 0.459 99 V N 3.755 123.463 119.914 -0.343 0.000 2.409 99 V HA 0.579 4.636 4.120 -0.105 0.000 0.291 99 V C 0.763 176.834 176.094 -0.038 0.000 1.020 99 V CA -0.573 61.609 62.300 -0.196 0.000 0.848 99 V CB 1.717 33.350 31.823 -0.316 0.000 0.990 99 V HN 0.956 nan 8.190 nan 0.000 0.430 100 G N 3.808 112.660 108.800 0.088 0.000 2.354 100 G HA2 0.492 4.389 3.960 -0.105 0.000 0.266 100 G HA3 0.492 4.389 3.960 -0.105 0.000 0.266 100 G C -0.205 174.797 174.900 0.170 0.000 1.242 100 G CA 0.059 45.242 45.100 0.138 0.000 0.923 100 G HN 0.976 nan 8.290 nan 0.000 0.476 101 V N 0.948 120.878 119.914 0.026 0.000 3.019 101 V HA 0.800 4.858 4.120 -0.105 0.000 0.317 101 V C -2.585 173.230 176.094 -0.464 0.000 1.094 101 V CA -2.993 59.175 62.300 -0.219 0.000 1.000 101 V CB 2.167 33.938 31.823 -0.087 0.000 1.060 101 V HN 0.471 nan 8.190 nan 0.000 0.443 102 P HA 0.143 nan 4.420 nan 0.000 0.268 102 P C 0.062 177.159 177.300 -0.337 0.000 1.208 102 P CA 0.306 63.001 63.100 -0.675 0.000 0.777 102 P CB 0.257 31.477 31.700 -0.799 0.000 0.875 103 S N 2.466 118.071 115.700 -0.158 0.000 2.569 103 S HA 0.009 4.416 4.470 -0.105 0.000 0.274 103 S C 1.503 175.980 174.600 -0.206 0.000 1.353 103 S CA -0.343 57.780 58.200 -0.127 0.000 1.023 103 S CB -0.141 63.025 63.200 -0.056 0.000 0.876 103 S HN 0.222 nan 8.310 nan 0.000 0.540 104 I N 2.267 122.743 120.570 -0.157 0.000 2.194 104 I HA -0.192 3.915 4.170 -0.105 0.000 0.246 104 I C 2.849 178.862 176.117 -0.173 0.000 1.093 104 I CA 2.051 63.252 61.300 -0.164 0.000 1.355 104 I CB -2.253 35.682 38.000 -0.108 0.000 1.046 104 I HN 0.967 nan 8.210 nan 0.000 0.413 105 S N 1.402 117.023 115.700 -0.132 0.000 2.383 105 S HA -0.077 4.330 4.470 -0.105 0.000 0.227 105 S C 2.256 176.766 174.600 -0.149 0.000 1.026 105 S CA 0.935 59.066 58.200 -0.114 0.000 0.981 105 S CB -0.616 62.542 63.200 -0.069 0.000 0.818 105 S HN 0.404 nan 8.310 nan 0.000 0.472 106 A N 1.696 124.405 122.820 -0.185 0.000 1.933 106 A HA -0.094 4.163 4.320 -0.105 0.000 0.218 106 A C 2.355 179.662 177.584 -0.463 0.000 1.175 106 A CA 1.438 53.341 52.037 -0.223 0.000 0.628 106 A CB -0.718 18.177 19.000 -0.173 0.000 0.814 106 A HN 0.661 nan 8.150 nan 0.000 0.444 107 Q N -0.726 118.667 119.800 -0.679 0.000 2.083 107 Q HA -0.036 4.242 4.340 -0.105 0.000 0.198 107 Q C 2.430 178.151 176.000 -0.465 0.000 0.969 107 Q CA 1.215 56.405 55.803 -1.021 0.000 0.838 107 Q CB -0.352 27.889 28.738 -0.828 0.000 0.900 107 Q HN 0.666 nan 8.270 nan 0.000 0.436 108 A N 1.621 124.278 122.820 -0.272 0.000 1.933 108 A HA -0.179 4.078 4.320 -0.105 0.000 0.218 108 A C 1.795 179.328 177.584 -0.085 0.000 1.175 108 A CA 1.334 53.289 52.037 -0.138 0.000 0.628 108 A CB -0.208 18.729 19.000 -0.106 0.000 0.814 108 A HN 0.165 nan 8.150 nan 0.000 0.444 109 K N -0.668 119.677 120.400 -0.090 0.000 2.486 109 K HA 0.033 4.290 4.320 -0.105 0.000 0.194 109 K C -0.169 176.445 176.600 0.024 0.000 1.033 109 K CA 0.392 56.661 56.287 -0.029 0.000 1.004 109 K CB 0.025 32.511 32.500 -0.024 0.000 0.798 109 K HN 0.551 nan 8.250 nan 0.000 0.495 110 Q N 1.005 120.827 119.800 0.037 0.000 2.435 110 Q HA -0.187 4.090 4.340 -0.105 0.000 0.312 110 Q C -0.836 175.314 176.000 0.251 0.000 1.333 110 Q CA 0.177 56.129 55.803 0.249 0.000 0.883 110 Q CB -1.847 27.014 28.738 0.205 0.000 1.170 110 Q HN 0.402 nan 8.270 nan 0.000 0.443 111 L N 0.387 121.736 121.223 0.210 0.000 2.514 111 L HA -0.013 4.264 4.340 -0.105 0.000 0.280 111 L C 1.040 178.057 176.870 0.245 0.000 1.223 111 L CA 0.191 55.145 54.840 0.189 0.000 0.864 111 L CB 0.126 42.266 42.059 0.134 0.000 1.118 111 L HN 0.352 nan 8.230 nan 0.000 0.494 112 L N 5.305 126.619 121.223 0.153 0.000 2.384 112 L HA 0.249 4.527 4.340 -0.105 0.000 0.258 112 L C -0.081 176.872 176.870 0.140 0.000 1.266 112 L CA -0.136 54.776 54.840 0.120 0.000 1.162 112 L CB -0.273 41.837 42.059 0.086 0.000 1.375 112 L HN 0.481 nan 8.230 nan 0.000 0.420 113 L N 2.563 123.887 121.223 0.168 0.000 2.421 113 L HA 0.296 4.573 4.340 -0.105 0.000 0.263 113 L C 0.595 177.556 176.870 0.150 0.000 1.122 113 L CA -1.019 53.927 54.840 0.178 0.000 0.804 113 L CB 0.675 42.851 42.059 0.194 0.000 1.150 113 L HN 0.469 nan 8.230 nan 0.000 0.457 114 H N 1.104 120.252 119.070 0.130 0.000 2.998 114 H HA -0.076 4.416 4.556 -0.108 0.000 0.353 114 H C -0.040 175.411 175.328 0.205 0.000 1.099 114 H CA 0.173 56.257 56.048 0.060 0.000 1.393 114 H CB 0.118 29.785 29.762 -0.158 0.000 1.343 114 H HN 0.726 nan 8.280 nan 0.000 0.609 115 H N -1.663 117.590 119.070 0.304 0.000 3.237 115 H HA -0.186 4.310 4.556 -0.100 0.000 0.231 115 H C 0.406 175.915 175.328 0.302 0.000 1.148 115 H CA 1.082 57.292 56.048 0.270 0.000 1.155 115 H CB -2.473 27.523 29.762 0.390 0.000 1.210 115 H HN 0.953 nan 8.280 nan 0.000 0.317 116 T N -2.527 112.251 114.554 0.373 0.000 2.936 116 T HA 0.630 4.917 4.350 -0.105 0.000 0.282 116 T C 1.618 176.434 174.700 0.193 0.000 1.003 116 T CA -0.816 61.459 62.100 0.292 0.000 1.005 116 T CB 1.526 70.416 68.868 0.036 0.000 1.097 116 T HN 0.126 nan 8.240 nan 0.000 0.532 117 L N 0.769 122.057 121.223 0.108 0.000 2.610 117 L HA 0.262 4.539 4.340 -0.105 0.000 0.232 117 L C 2.091 178.975 176.870 0.023 0.000 1.149 117 L CA 0.554 55.431 54.840 0.063 0.000 0.872 117 L CB -1.037 41.022 42.059 -0.000 0.000 0.992 117 L HN 1.211 nan 8.230 nan 0.000 0.447 118 G N 1.365 110.169 108.800 0.008 0.000 2.159 118 G HA2 -0.325 3.572 3.960 -0.105 0.000 0.256 118 G HA3 -0.325 3.572 3.960 -0.105 0.000 0.256 118 G C 0.509 175.401 174.900 -0.013 0.000 0.977 118 G CA 0.603 45.709 45.100 0.011 0.000 0.652 118 G HN 0.613 nan 8.290 nan 0.000 0.531 119 N N -0.138 118.530 118.700 -0.052 0.000 2.187 119 N HA 0.407 5.084 4.740 -0.105 0.000 0.212 119 N C 1.576 177.050 175.510 -0.061 0.000 1.152 119 N CA 0.717 53.738 53.050 -0.049 0.000 0.872 119 N CB -0.007 38.448 38.487 -0.053 0.000 1.025 119 N HN 1.533 nan 8.380 nan 0.000 0.514 120 G N 0.278 109.013 108.800 -0.109 0.000 2.162 120 G HA2 -0.295 3.603 3.960 -0.105 0.000 0.260 120 G HA3 -0.295 3.603 3.960 -0.105 0.000 0.260 120 G C -0.575 174.274 174.900 -0.085 0.000 0.976 120 G CA 0.353 45.417 45.100 -0.060 0.000 0.655 120 G HN 0.614 nan 8.290 nan 0.000 0.533 121 D N -0.300 119.972 120.400 -0.212 0.000 2.411 121 D HA 0.519 5.096 4.640 -0.105 0.000 0.225 121 D C 0.827 176.981 176.300 -0.243 0.000 1.156 121 D CA -0.895 53.020 54.000 -0.142 0.000 0.874 121 D CB -0.236 40.474 40.800 -0.151 0.000 1.034 121 D HN 0.099 nan 8.370 nan 0.000 0.502 122 F N 1.227 121.185 119.950 0.015 0.000 2.732 122 F HA 0.055 4.518 4.527 -0.107 0.000 0.303 122 F C 2.365 178.245 175.800 0.135 0.000 1.110 122 F CA 0.233 58.306 58.000 0.121 0.000 1.355 122 F CB 0.359 39.355 39.000 -0.008 0.000 1.081 122 F HN 0.380 nan 8.300 nan 0.000 0.565 123 T N -4.402 110.227 114.554 0.126 0.000 3.044 123 T HA 0.003 4.290 4.350 -0.105 0.000 0.250 123 T C 1.951 176.603 174.700 -0.080 0.000 1.081 123 T CA 0.732 62.882 62.100 0.082 0.000 1.040 123 T CB -0.396 68.492 68.868 0.032 0.000 0.962 123 T HN 0.114 nan 8.240 nan 0.000 0.506 124 V N 0.809 120.538 119.914 -0.309 0.000 2.343 124 V HA -0.045 4.012 4.120 -0.105 0.000 0.247 124 V C 1.994 177.872 176.094 -0.360 0.000 1.051 124 V CA 1.746 63.787 62.300 -0.432 0.000 1.036 124 V CB -0.855 30.594 31.823 -0.623 0.000 0.654 124 V HN 0.513 nan 8.190 nan 0.000 0.451 125 F N 0.081 119.992 119.950 -0.065 0.000 2.206 125 F HA 0.018 4.488 4.527 -0.096 0.000 0.298 125 F C 2.374 178.114 175.800 -0.100 0.000 1.090 125 F CA 1.531 59.472 58.000 -0.097 0.000 1.323 125 F CB -1.412 37.475 39.000 -0.189 0.000 1.028 125 F HN 0.376 nan 8.300 nan 0.000 0.492 126 H N 0.864 119.893 119.070 -0.068 0.000 2.319 126 H HA -0.119 4.374 4.556 -0.104 0.000 0.299 126 H C 2.368 177.480 175.328 -0.360 0.000 1.092 126 H CA 1.541 57.348 56.048 -0.402 0.000 1.302 126 H CB 0.077 29.768 29.762 -0.118 0.000 1.373 126 H HN 0.134 nan 8.280 nan 0.000 0.497 127 R N -0.176 120.159 120.500 -0.276 0.000 2.096 127 R HA -0.138 4.139 4.340 -0.105 0.000 0.235 127 R C 2.623 178.806 176.300 -0.196 0.000 1.127 127 R CA 1.685 57.609 56.100 -0.293 0.000 0.968 127 R CB -0.133 30.033 30.300 -0.224 0.000 0.861 127 R HN 0.438 nan 8.270 nan 0.000 0.440 128 M N -0.263 119.262 119.600 -0.124 0.000 2.086 128 M HA -0.140 4.278 4.480 -0.105 0.000 0.261 128 M C 2.309 178.554 176.300 -0.092 0.000 1.067 128 M CA 1.543 56.801 55.300 -0.070 0.000 1.116 128 M CB -0.130 32.481 32.600 0.018 0.000 1.348 128 M HN 0.014 nan 8.290 nan 0.000 0.407 129 S N 0.286 115.908 115.700 -0.130 0.000 2.419 129 S HA -0.042 4.365 4.470 -0.105 0.000 0.233 129 S C 1.948 176.459 174.600 -0.147 0.000 1.016 129 S CA 1.068 59.192 58.200 -0.126 0.000 0.974 129 S CB -0.301 62.765 63.200 -0.222 0.000 0.786 129 S HN 0.534 nan 8.310 nan 0.000 0.492 130 A N 2.277 124.979 122.820 -0.197 0.000 2.070 130 A HA -0.104 4.153 4.320 -0.105 0.000 0.220 130 A C 1.794 179.290 177.584 -0.147 0.000 1.159 130 A CA 1.135 53.083 52.037 -0.149 0.000 0.656 130 A CB -0.470 18.415 19.000 -0.192 0.000 0.800 130 A HN 0.498 nan 8.150 nan 0.000 0.453 131 N N 0.055 118.657 118.700 -0.163 0.000 2.453 131 N HA -0.062 4.615 4.740 -0.105 0.000 0.183 131 N C 1.085 176.390 175.510 -0.340 0.000 1.041 131 N CA 1.617 54.549 53.050 -0.197 0.000 0.900 131 N CB -0.074 38.325 38.487 -0.147 0.000 0.961 131 N HN 0.820 nan 8.380 nan 0.000 0.443 132 I N -3.220 117.152 120.570 -0.329 0.000 3.621 132 I HA 0.352 4.459 4.170 -0.105 0.000 0.325 132 I C -0.608 175.342 176.117 -0.278 0.000 1.554 132 I CA -0.411 60.582 61.300 -0.511 0.000 1.053 132 I CB 0.495 38.320 38.000 -0.292 0.000 1.302 132 I HN -0.291 nan 8.210 nan 0.000 0.518 133 S N 0.807 116.421 115.700 -0.144 0.000 2.542 133 S HA 0.297 4.704 4.470 -0.105 0.000 0.293 133 S C 0.607 175.314 174.600 0.178 0.000 1.089 133 S CA -0.437 57.829 58.200 0.110 0.000 0.961 133 S CB 2.736 66.013 63.200 0.128 0.000 1.062 133 S HN 0.342 nan 8.310 nan 0.000 0.483 134 E N 1.761 122.110 120.200 0.248 0.000 2.077 134 E HA -0.049 4.238 4.350 -0.105 0.000 0.193 134 E C 0.687 177.366 176.600 0.131 0.000 0.989 134 E CA 1.479 57.996 56.400 0.194 0.000 0.800 134 E CB 0.208 29.983 29.700 0.126 0.000 0.746 134 E HN 0.579 nan 8.360 nan 0.000 0.452 135 T N -1.909 112.724 114.554 0.130 0.000 2.792 135 T HA 0.530 4.818 4.350 -0.105 0.000 0.303 135 T C -1.427 173.367 174.700 0.157 0.000 1.310 135 T CA -0.173 61.998 62.100 0.119 0.000 1.007 135 T CB 1.226 70.156 68.868 0.103 0.000 1.335 135 T HN 0.193 nan 8.240 nan 0.000 0.504 136 T N -0.508 114.151 114.554 0.174 0.000 2.896 136 T HA 0.877 5.165 4.350 -0.105 0.000 0.297 136 T C -1.180 173.640 174.700 0.200 0.000 1.108 136 T CA -0.567 61.686 62.100 0.255 0.000 1.004 136 T CB 1.634 70.731 68.868 0.382 0.000 1.159 136 T HN 1.149 nan 8.240 nan 0.000 0.499 137 A N 1.979 124.894 122.820 0.159 0.000 2.437 137 A HA 0.743 5.000 4.320 -0.105 0.000 0.293 137 A C -0.932 176.637 177.584 -0.026 0.000 1.038 137 A CA -0.813 51.267 52.037 0.070 0.000 0.708 137 A CB 1.727 20.753 19.000 0.043 0.000 1.251 137 A HN 0.967 nan 8.150 nan 0.000 0.409 138 M N 4.411 123.981 119.600 -0.050 0.000 2.044 138 M HA 0.487 4.904 4.480 -0.105 0.000 0.333 138 M C -1.129 175.152 176.300 -0.032 0.000 1.004 138 M CA -0.987 54.260 55.300 -0.088 0.000 0.954 138 M CB 0.228 32.769 32.600 -0.099 0.000 1.468 138 M HN 0.524 nan 8.290 nan 0.000 0.414 139 I N 4.903 125.445 120.570 -0.047 0.000 2.533 139 I HA 0.162 4.270 4.170 -0.105 0.000 0.284 139 I C 1.130 177.221 176.117 -0.042 0.000 1.109 139 I CA 0.439 61.714 61.300 -0.042 0.000 1.412 139 I CB 0.195 38.162 38.000 -0.055 0.000 1.396 139 I HN 0.914 nan 8.210 nan 0.000 0.543 140 T N 0.023 114.556 114.554 -0.036 0.000 2.966 140 T HA 0.136 4.423 4.350 -0.105 0.000 0.254 140 T C 0.184 174.859 174.700 -0.042 0.000 0.961 140 T CA -0.212 61.864 62.100 -0.040 0.000 0.915 140 T CB 0.377 69.229 68.868 -0.028 0.000 1.186 140 T HN 0.439 nan 8.240 nan 0.000 0.505 141 D N 0.296 120.672 120.400 -0.040 0.000 2.549 141 D HA 0.409 4.986 4.640 -0.105 0.000 0.251 141 D C 0.698 176.967 176.300 -0.052 0.000 1.153 141 D CA -0.893 53.082 54.000 -0.042 0.000 0.861 141 D CB 1.518 42.298 40.800 -0.033 0.000 1.207 141 D HN -0.042 nan 8.370 nan 0.000 0.543 142 I N 4.065 124.601 120.570 -0.056 0.000 2.335 142 I HA -0.112 3.995 4.170 -0.105 0.000 0.251 142 I C 1.878 177.947 176.117 -0.080 0.000 1.129 142 I CA 1.742 62.999 61.300 -0.070 0.000 1.402 142 I CB -0.137 37.826 38.000 -0.062 0.000 1.069 142 I HN 0.564 nan 8.210 nan 0.000 0.424 143 A N -0.848 121.935 122.820 -0.062 0.000 1.969 143 A HA -0.174 4.083 4.320 -0.105 0.000 0.218 143 A C 2.223 179.768 177.584 -0.065 0.000 1.169 143 A CA 2.117 54.118 52.037 -0.060 0.000 0.635 143 A CB -1.154 17.821 19.000 -0.042 0.000 0.810 143 A HN 0.546 nan 8.150 nan 0.000 0.445 144 T N -4.009 110.510 114.554 -0.060 0.000 3.054 144 T HA 0.533 4.820 4.350 -0.105 0.000 0.255 144 T C 1.634 176.293 174.700 -0.070 0.000 1.035 144 T CA 0.796 62.865 62.100 -0.053 0.000 0.941 144 T CB 0.270 69.120 68.868 -0.031 0.000 1.026 144 T HN 0.417 nan 8.240 nan 0.000 0.533 145 A N 3.102 125.864 122.820 -0.097 0.000 1.883 145 A HA 0.108 4.365 4.320 -0.105 0.000 0.217 145 A C 0.141 177.631 177.584 -0.156 0.000 1.186 145 A CA 1.183 53.153 52.037 -0.112 0.000 0.624 145 A CB -1.597 17.329 19.000 -0.122 0.000 0.822 145 A HN 0.449 nan 8.150 nan 0.000 0.444 146 P HA -0.140 nan 4.420 nan 0.000 0.215 146 P C 1.724 178.981 177.300 -0.072 0.000 1.153 146 P CA 1.995 64.844 63.100 -0.419 0.000 0.853 146 P CB -0.132 31.166 31.700 -0.671 0.000 0.788 147 A N -0.143 122.648 122.820 -0.049 0.000 1.933 147 A HA -0.210 4.048 4.320 -0.105 0.000 0.218 147 A C 2.215 179.815 177.584 0.027 0.000 1.175 147 A CA 1.499 53.543 52.037 0.012 0.000 0.628 147 A CB -1.041 17.960 19.000 0.001 0.000 0.814 147 A HN 0.075 nan 8.150 nan 0.000 0.444 148 E N -0.056 120.147 120.200 0.006 0.000 2.072 148 E HA -0.114 4.173 4.350 -0.105 0.000 0.191 148 E C 2.001 178.621 176.600 0.034 0.000 0.985 148 E CA 0.900 57.310 56.400 0.018 0.000 0.801 148 E CB -0.353 29.347 29.700 0.000 0.000 0.750 148 E HN 0.727 nan 8.360 nan 0.000 0.452 149 I N 1.612 122.207 120.570 0.042 0.000 2.163 149 I HA -0.287 3.820 4.170 -0.105 0.000 0.243 149 I C 1.853 178.025 176.117 0.092 0.000 1.085 149 I CA 1.282 62.627 61.300 0.075 0.000 1.347 149 I CB -0.276 37.814 38.000 0.150 0.000 1.044 149 I HN -0.031 nan 8.210 nan 0.000 0.408 150 D N 0.372 120.846 120.400 0.123 0.000 2.123 150 D HA -0.208 4.370 4.640 -0.105 0.000 0.196 150 D C 2.170 178.514 176.300 0.074 0.000 0.992 150 D CA 1.064 55.122 54.000 0.097 0.000 0.833 150 D CB -0.347 40.519 40.800 0.110 0.000 0.954 150 D HN 0.252 nan 8.370 nan 0.000 0.455 151 R N 0.225 120.766 120.500 0.069 0.000 2.081 151 R HA -0.110 4.167 4.340 -0.105 0.000 0.235 151 R C 2.095 178.439 176.300 0.073 0.000 1.131 151 R CA 1.395 57.535 56.100 0.067 0.000 0.960 151 R CB -0.472 29.863 30.300 0.058 0.000 0.856 151 R HN 0.174 nan 8.270 nan 0.000 0.436 152 C N 0.308 119.649 119.300 0.068 0.000 2.429 152 C HA -0.026 4.371 4.460 -0.105 0.000 0.277 152 C C 2.574 177.613 174.990 0.081 0.000 1.262 152 C CA 0.493 59.555 59.018 0.073 0.000 1.733 152 C CB -0.747 27.026 27.740 0.055 0.000 2.010 152 C HN 0.527 nan 8.230 nan 0.000 0.483 153 I N 0.503 121.115 120.570 0.071 0.000 2.179 153 I HA -0.213 3.894 4.170 -0.105 0.000 0.242 153 I C 2.846 179.028 176.117 0.108 0.000 1.088 153 I CA 1.545 62.891 61.300 0.076 0.000 1.357 153 I CB -0.612 37.412 38.000 0.039 0.000 1.051 153 I HN 0.337 nan 8.210 nan 0.000 0.409 154 R N 0.708 121.268 120.500 0.100 0.000 2.094 154 R HA -0.196 4.082 4.340 -0.105 0.000 0.239 154 R C 2.259 178.650 176.300 0.152 0.000 1.137 154 R CA 2.423 58.601 56.100 0.129 0.000 0.943 154 R CB -0.471 29.891 30.300 0.103 0.000 0.850 154 R HN 0.249 nan 8.270 nan 0.000 0.433 155 T N 0.239 114.865 114.554 0.120 0.000 2.720 155 T HA -0.124 4.163 4.350 -0.105 0.000 0.268 155 T C 1.753 176.521 174.700 0.113 0.000 1.037 155 T CA 1.934 64.099 62.100 0.109 0.000 1.144 155 T CB -0.444 68.481 68.868 0.096 0.000 0.864 155 T HN 0.431 nan 8.240 nan 0.000 0.444 156 T N 0.882 115.511 114.554 0.126 0.000 2.665 156 T HA -0.167 4.120 4.350 -0.105 0.000 0.268 156 T C 1.626 176.406 174.700 0.133 0.000 1.035 156 T CA 1.595 63.770 62.100 0.125 0.000 1.151 156 T CB -0.507 68.444 68.868 0.138 0.000 0.862 156 T HN 0.471 nan 8.240 nan 0.000 0.438 157 Y N 1.828 122.162 120.300 0.057 0.000 2.206 157 Y HA -0.055 4.430 4.550 -0.108 0.000 0.292 157 Y C 2.443 178.381 175.900 0.062 0.000 1.123 157 Y CA 0.985 59.117 58.100 0.053 0.000 1.142 157 Y CB -0.366 38.124 38.460 0.051 0.000 1.006 157 Y HN 0.103 nan 8.280 nan 0.000 0.518 158 V N -2.190 117.768 119.914 0.074 0.000 2.719 158 V HA -0.086 3.971 4.120 -0.105 0.000 0.252 158 V C 1.921 178.026 176.094 0.018 0.000 1.065 158 V CA 2.111 64.422 62.300 0.018 0.000 1.086 158 V CB -1.364 30.532 31.823 0.121 0.000 0.700 158 V HN 0.557 nan 8.190 nan 0.000 0.467 159 T N -4.153 110.426 114.554 0.042 0.000 3.057 159 T HA 0.046 4.334 4.350 -0.105 0.000 0.254 159 T C 1.007 175.753 174.700 0.078 0.000 1.094 159 T CA 0.430 62.576 62.100 0.077 0.000 1.088 159 T CB -0.285 68.612 68.868 0.049 0.000 0.934 159 T HN 0.463 nan 8.240 nan 0.000 0.497 160 Q N 1.328 121.105 119.800 -0.038 0.000 2.452 160 Q HA -0.132 4.146 4.340 -0.105 0.000 0.318 160 Q C -0.719 175.214 176.000 -0.111 0.000 1.386 160 Q CA 0.805 56.539 55.803 -0.114 0.000 0.872 160 Q CB -1.046 27.516 28.738 -0.293 0.000 1.151 160 Q HN 0.660 nan 8.270 nan 0.000 0.417 161 R N -0.842 119.615 120.500 -0.072 0.000 2.808 161 R HA 0.575 4.852 4.340 -0.105 0.000 0.272 161 R C -2.613 173.708 176.300 0.035 0.000 0.995 161 R CA -2.144 53.897 56.100 -0.099 0.000 0.917 161 R CB 1.110 31.308 30.300 -0.170 0.000 1.217 161 R HN -0.133 nan 8.270 nan 0.000 0.471 162 P HA 0.148 nan 4.420 nan 0.000 0.269 162 P C -0.600 176.803 177.300 0.171 0.000 1.209 162 P CA -0.244 62.939 63.100 0.139 0.000 0.776 162 P CB 0.623 32.415 31.700 0.153 0.000 0.876 163 V N 2.889 122.907 119.914 0.173 0.000 2.735 163 V HA 0.320 4.377 4.120 -0.105 0.000 0.310 163 V C -0.975 175.251 176.094 0.220 0.000 1.061 163 V CA -0.665 61.744 62.300 0.182 0.000 0.913 163 V CB 1.878 33.784 31.823 0.137 0.000 1.005 163 V HN 0.402 nan 8.190 nan 0.000 0.428 164 Y N 4.935 125.286 120.300 0.084 0.000 2.328 164 Y HA 0.738 5.228 4.550 -0.100 0.000 0.337 164 Y C -0.777 175.111 175.900 -0.020 0.000 1.008 164 Y CA -0.714 57.406 58.100 0.034 0.000 1.129 164 Y CB 1.599 40.089 38.460 0.050 0.000 1.185 164 Y HN 0.564 nan 8.280 nan 0.000 0.476 165 L N 6.744 127.745 121.223 -0.371 0.000 2.415 165 L HA 0.690 4.967 4.340 -0.105 0.000 0.268 165 L C -0.527 176.086 176.870 -0.428 0.000 0.984 165 L CA -0.268 54.416 54.840 -0.260 0.000 0.853 165 L CB 1.280 43.262 42.059 -0.129 0.000 1.215 165 L HN 0.745 nan 8.230 nan 0.000 0.419 166 G N 5.697 114.302 108.800 -0.326 0.000 2.325 166 G HA2 0.570 4.468 3.960 -0.105 0.000 0.298 166 G HA3 0.570 4.468 3.960 -0.105 0.000 0.298 166 G C -1.048 173.776 174.900 -0.128 0.000 1.134 166 G CA -0.441 44.516 45.100 -0.238 0.000 0.876 166 G HN 0.564 nan 8.290 nan 0.000 0.452 167 L N 4.308 125.472 121.223 -0.099 0.000 2.353 167 L HA 0.289 4.566 4.340 -0.105 0.000 0.270 167 L C -2.334 174.509 176.870 -0.043 0.000 1.003 167 L CA -1.949 52.852 54.840 -0.066 0.000 0.862 167 L CB 2.698 44.721 42.059 -0.061 0.000 1.221 167 L HN 0.312 nan 8.230 nan 0.000 0.430 168 P HA 0.001 nan 4.420 nan 0.000 0.265 168 P C 0.527 177.813 177.300 -0.023 0.000 1.193 168 P CA 0.097 63.157 63.100 -0.067 0.000 0.765 168 P CB 1.158 32.804 31.700 -0.090 0.000 0.823 169 A N 4.633 127.462 122.820 0.015 0.000 1.940 169 A HA -0.243 4.015 4.320 -0.105 0.000 0.219 169 A C 1.890 179.491 177.584 0.029 0.000 1.176 169 A CA 1.975 54.051 52.037 0.064 0.000 0.631 169 A CB -1.195 17.894 19.000 0.149 0.000 0.814 169 A HN 0.718 nan 8.150 nan 0.000 0.446 170 N N 0.442 119.144 118.700 0.005 0.000 2.270 170 N HA -0.088 4.589 4.740 -0.105 0.000 0.181 170 N C 1.573 177.076 175.510 -0.013 0.000 1.016 170 N CA 1.488 54.535 53.050 -0.006 0.000 0.870 170 N CB -0.548 37.927 38.487 -0.020 0.000 0.979 170 N HN 0.513 nan 8.380 nan 0.000 0.431 171 L N 1.418 122.627 121.223 -0.023 0.000 2.313 171 L HA -0.005 4.272 4.340 -0.105 0.000 0.214 171 L C 2.495 179.351 176.870 -0.024 0.000 1.119 171 L CA 0.442 55.264 54.840 -0.031 0.000 0.809 171 L CB -0.300 41.733 42.059 -0.044 0.000 0.933 171 L HN 0.082 nan 8.230 nan 0.000 0.449 172 V N -3.780 116.128 119.914 -0.010 0.000 2.759 172 V HA -0.159 3.898 4.120 -0.105 0.000 0.256 172 V C 1.350 177.452 176.094 0.012 0.000 1.080 172 V CA 1.643 63.943 62.300 0.001 0.000 1.101 172 V CB -0.451 31.383 31.823 0.018 0.000 0.698 172 V HN 0.355 nan 8.190 nan 0.000 0.477 173 D N 0.272 120.677 120.400 0.008 0.000 2.349 173 D HA 0.304 4.881 4.640 -0.105 0.000 0.214 173 D C 0.685 176.986 176.300 0.002 0.000 1.063 173 D CA 0.085 54.092 54.000 0.011 0.000 0.847 173 D CB 0.428 41.235 40.800 0.012 0.000 0.933 173 D HN 0.440 nan 8.370 nan 0.000 0.513 174 L N 1.158 122.375 121.223 -0.010 0.000 2.395 174 L HA 0.186 4.464 4.340 -0.105 0.000 0.269 174 L C 0.737 177.595 176.870 -0.020 0.000 1.133 174 L CA -0.518 54.311 54.840 -0.018 0.000 0.812 174 L CB 0.648 42.690 42.059 -0.029 0.000 1.125 174 L HN -0.243 nan 8.230 nan 0.000 0.452 175 N N 1.154 119.842 118.700 -0.019 0.000 2.529 175 N HA 0.425 5.102 4.740 -0.105 0.000 0.278 175 N C -0.591 174.895 175.510 -0.040 0.000 1.146 175 N CA -0.206 52.833 53.050 -0.017 0.000 0.980 175 N CB 1.953 40.435 38.487 -0.007 0.000 1.124 175 N HN 0.385 nan 8.380 nan 0.000 0.458 176 V N -0.556 119.332 119.914 -0.045 0.000 3.102 176 V HA 0.721 4.778 4.120 -0.105 0.000 0.312 176 V C -2.746 173.327 176.094 -0.035 0.000 1.135 176 V CA -2.571 59.680 62.300 -0.082 0.000 1.022 176 V CB 2.019 33.722 31.823 -0.201 0.000 1.056 176 V HN 0.391 nan 8.190 nan 0.000 0.436 177 P HA 0.342 nan 4.420 nan 0.000 0.271 177 P C 0.597 177.929 177.300 0.054 0.000 1.233 177 P CA 0.302 63.406 63.100 0.006 0.000 0.764 177 P CB 1.200 32.900 31.700 -0.001 0.000 0.825 178 A N 5.672 128.530 122.820 0.064 0.000 2.019 178 A HA -0.196 4.062 4.320 -0.105 0.000 0.219 178 A C 1.953 179.588 177.584 0.084 0.000 1.164 178 A CA 1.298 53.389 52.037 0.091 0.000 0.644 178 A CB -0.880 18.157 19.000 0.062 0.000 0.805 178 A HN 0.524 nan 8.150 nan 0.000 0.449 179 K N 0.833 121.269 120.400 0.060 0.000 2.280 179 K HA -0.084 4.174 4.320 -0.105 0.000 0.202 179 K C 1.549 178.188 176.600 0.066 0.000 1.047 179 K CA 1.531 57.848 56.287 0.050 0.000 0.942 179 K CB -0.819 31.701 32.500 0.033 0.000 0.739 179 K HN 0.504 nan 8.250 nan 0.000 0.457 180 L N 0.893 122.177 121.223 0.102 0.000 2.127 180 L HA -0.118 4.159 4.340 -0.105 0.000 0.211 180 L C 2.490 179.445 176.870 0.141 0.000 1.089 180 L CA 0.866 55.790 54.840 0.140 0.000 0.757 180 L CB -0.452 41.728 42.059 0.202 0.000 0.899 180 L HN 0.086 nan 8.230 nan 0.000 0.434 181 L N -0.798 120.495 121.223 0.117 0.000 2.362 181 L HA -0.166 4.111 4.340 -0.105 0.000 0.219 181 L C 2.332 179.202 176.870 0.000 0.000 1.134 181 L CA 0.755 55.600 54.840 0.008 0.000 0.807 181 L CB -0.355 41.684 42.059 -0.034 0.000 0.927 181 L HN 0.368 nan 8.230 nan 0.000 0.447 182 Q N -0.874 118.940 119.800 0.022 0.000 2.435 182 Q HA 0.002 4.279 4.340 -0.105 0.000 0.207 182 Q C 0.066 176.073 176.000 0.012 0.000 0.956 182 Q CA 0.515 56.326 55.803 0.013 0.000 0.917 182 Q CB 0.171 28.919 28.738 0.017 0.000 0.997 182 Q HN 0.325 nan 8.270 nan 0.000 0.497 183 T N 2.823 117.389 114.554 0.019 0.000 2.770 183 T HA 0.340 4.627 4.350 -0.105 0.000 0.283 183 T C -2.442 172.265 174.700 0.012 0.000 0.988 183 T CA -1.526 60.585 62.100 0.018 0.000 0.957 183 T CB 1.504 70.389 68.868 0.029 0.000 0.930 183 T HN -0.054 nan 8.240 nan 0.000 0.443 184 P HA 0.268 nan 4.420 nan 0.000 0.272 184 P C -0.066 177.236 177.300 0.003 0.000 1.223 184 P CA -0.587 62.508 63.100 -0.008 0.000 0.784 184 P CB 0.449 32.143 31.700 -0.011 0.000 0.923 185 I N 1.258 121.824 120.570 -0.006 0.000 2.648 185 I HA -0.016 4.091 4.170 -0.105 0.000 0.284 185 I C 0.973 177.100 176.117 0.016 0.000 1.153 185 I CA 0.104 61.411 61.300 0.011 0.000 1.426 185 I CB 0.002 38.004 38.000 0.002 0.000 1.381 185 I HN 0.310 nan 8.210 nan 0.000 0.571 186 D N 7.639 128.061 120.400 0.037 0.000 2.358 186 D HA 0.090 4.667 4.640 -0.105 0.000 0.258 186 D C 0.206 176.549 176.300 0.072 0.000 1.223 186 D CA 0.120 54.151 54.000 0.052 0.000 0.886 186 D CB 0.791 41.628 40.800 0.061 0.000 1.120 186 D HN 0.295 nan 8.370 nan 0.000 0.482 187 M N 2.123 121.767 119.600 0.073 0.000 2.496 187 M HA 0.075 4.492 4.480 -0.105 0.000 0.330 187 M C 0.068 176.498 176.300 0.217 0.000 1.133 187 M CA -0.259 55.111 55.300 0.117 0.000 0.964 187 M CB -0.581 31.988 32.600 -0.051 0.000 1.401 187 M HN 0.333 nan 8.290 nan 0.000 0.520 188 S N 0.404 116.210 115.700 0.177 0.000 2.578 188 S HA 0.775 5.183 4.470 -0.105 0.000 0.301 188 S C -0.060 174.664 174.600 0.207 0.000 1.091 188 S CA -0.879 57.443 58.200 0.204 0.000 1.032 188 S CB 1.894 65.205 63.200 0.185 0.000 1.064 188 S HN 0.339 nan 8.310 nan 0.000 0.508 189 L N 2.053 123.418 121.223 0.237 0.000 2.483 189 L HA 0.223 4.500 4.340 -0.105 0.000 0.275 189 L C 0.833 177.896 176.870 0.321 0.000 1.220 189 L CA -0.322 54.670 54.840 0.253 0.000 0.833 189 L CB 0.134 42.309 42.059 0.194 0.000 1.102 189 L HN 0.634 nan 8.230 nan 0.000 0.490 190 K N 2.099 122.643 120.400 0.240 0.000 2.326 190 K HA 0.266 4.524 4.320 -0.105 0.000 0.275 190 K C -2.270 174.453 176.600 0.205 0.000 1.018 190 K CA -1.691 54.699 56.287 0.171 0.000 0.962 190 K CB 0.034 32.606 32.500 0.119 0.000 0.953 190 K HN 0.264 nan 8.250 nan 0.000 0.475 191 P HA -0.017 nan 4.420 nan 0.000 0.267 191 P C -0.477 176.827 177.300 0.007 0.000 1.200 191 P CA -0.067 62.920 63.100 -0.187 0.000 0.772 191 P CB 0.407 31.972 31.700 -0.225 0.000 0.855 192 N N 1.178 119.902 118.700 0.040 0.000 2.415 192 N HA 0.006 4.683 4.740 -0.105 0.000 0.248 192 N C -0.087 175.447 175.510 0.039 0.000 1.271 192 N CA 0.011 53.120 53.050 0.099 0.000 0.913 192 N CB -0.127 38.444 38.487 0.138 0.000 1.129 192 N HN 0.492 nan 8.380 nan 0.000 0.444 193 D N 0.053 120.487 120.400 0.056 0.000 2.520 193 D HA 0.069 4.646 4.640 -0.105 0.000 0.243 193 D C 0.866 177.183 176.300 0.028 0.000 1.160 193 D CA -0.047 53.978 54.000 0.041 0.000 0.877 193 D CB 0.585 41.419 40.800 0.057 0.000 1.150 193 D HN 0.493 nan 8.370 nan 0.000 0.494 194 A N 4.513 127.340 122.820 0.011 0.000 1.902 194 A HA -0.186 4.072 4.320 -0.105 0.000 0.217 194 A C 2.000 179.588 177.584 0.008 0.000 1.181 194 A CA 1.057 53.094 52.037 -0.000 0.000 0.623 194 A CB -0.392 18.603 19.000 -0.009 0.000 0.818 194 A HN 0.694 nan 8.150 nan 0.000 0.443 195 E N 0.129 120.340 120.200 0.019 0.000 2.072 195 E HA -0.081 4.207 4.350 -0.105 0.000 0.191 195 E C 2.415 179.036 176.600 0.035 0.000 0.985 195 E CA 1.296 57.711 56.400 0.025 0.000 0.801 195 E CB -0.327 29.392 29.700 0.031 0.000 0.750 195 E HN 0.571 nan 8.360 nan 0.000 0.452 196 S N 0.994 116.728 115.700 0.056 0.000 2.355 196 S HA -0.164 4.244 4.470 -0.105 0.000 0.222 196 S C 1.929 176.521 174.600 -0.014 0.000 1.031 196 S CA 1.141 59.393 58.200 0.086 0.000 0.993 196 S CB -0.146 63.141 63.200 0.146 0.000 0.859 196 S HN 0.325 nan 8.310 nan 0.000 0.453 197 E N 1.360 121.555 120.200 -0.008 0.000 2.058 197 E HA -0.219 4.069 4.350 -0.105 0.000 0.194 197 E C 2.137 178.698 176.600 -0.065 0.000 0.997 197 E CA 1.127 57.505 56.400 -0.037 0.000 0.801 197 E CB -0.091 29.616 29.700 0.011 0.000 0.746 197 E HN 0.385 nan 8.360 nan 0.000 0.450 198 K N 0.697 121.075 120.400 -0.037 0.000 2.063 198 K HA -0.246 4.011 4.320 -0.105 0.000 0.208 198 K C 2.185 178.749 176.600 -0.060 0.000 1.048 198 K CA 1.790 58.056 56.287 -0.036 0.000 0.928 198 K CB -0.125 32.366 32.500 -0.015 0.000 0.713 198 K HN 0.135 nan 8.250 nan 0.000 0.442 199 E N 0.099 120.261 120.200 -0.064 0.000 2.051 199 E HA -0.179 4.108 4.350 -0.105 0.000 0.192 199 E C 1.881 178.359 176.600 -0.202 0.000 0.991 199 E CA 1.470 57.825 56.400 -0.075 0.000 0.799 199 E CB 0.064 29.770 29.700 0.011 0.000 0.748 199 E HN 0.139 nan 8.360 nan 0.000 0.449 200 V N 1.312 120.997 119.914 -0.381 0.000 2.255 200 V HA -0.300 3.757 4.120 -0.105 0.000 0.247 200 V C 2.440 178.373 176.094 -0.268 0.000 1.051 200 V CA 1.996 63.978 62.300 -0.530 0.000 1.018 200 V CB -0.445 31.006 31.823 -0.619 0.000 0.641 200 V HN 0.352 nan 8.190 nan 0.000 0.445 201 I N -0.017 120.457 120.570 -0.160 0.000 2.179 201 I HA -0.246 3.862 4.170 -0.105 0.000 0.242 201 I C 2.294 178.376 176.117 -0.059 0.000 1.088 201 I CA 1.721 62.976 61.300 -0.076 0.000 1.357 201 I CB -0.512 37.468 38.000 -0.033 0.000 1.051 201 I HN 0.324 nan 8.210 nan 0.000 0.409 202 D N -0.039 120.325 120.400 -0.059 0.000 2.117 202 D HA -0.178 4.399 4.640 -0.105 0.000 0.198 202 D C 2.204 178.484 176.300 -0.034 0.000 0.982 202 D CA 1.694 55.673 54.000 -0.035 0.000 0.828 202 D CB -0.428 40.357 40.800 -0.025 0.000 0.967 202 D HN 0.229 nan 8.370 nan 0.000 0.464 203 T N 0.198 114.718 114.554 -0.058 0.000 2.746 203 T HA -0.112 4.175 4.350 -0.105 0.000 0.267 203 T C 2.169 176.844 174.700 -0.041 0.000 1.039 203 T CA 0.843 62.916 62.100 -0.044 0.000 1.142 203 T CB -0.267 68.569 68.868 -0.054 0.000 0.866 203 T HN 0.075 nan 8.240 nan 0.000 0.444 204 I N 0.498 121.030 120.570 -0.063 0.000 2.179 204 I HA -0.113 3.994 4.170 -0.105 0.000 0.242 204 I C 2.458 178.579 176.117 0.007 0.000 1.088 204 I CA 1.127 62.407 61.300 -0.034 0.000 1.357 204 I CB -0.372 37.606 38.000 -0.037 0.000 1.051 204 I HN 0.267 nan 8.210 nan 0.000 0.409 205 L N 0.207 121.433 121.223 0.006 0.000 2.042 205 L HA -0.221 4.056 4.340 -0.105 0.000 0.210 205 L C 2.710 179.593 176.870 0.022 0.000 1.076 205 L CA 1.325 56.178 54.840 0.020 0.000 0.749 205 L CB -0.683 41.383 42.059 0.012 0.000 0.893 205 L HN 0.257 nan 8.230 nan 0.000 0.432 206 V N -0.287 119.633 119.914 0.010 0.000 2.427 206 V HA -0.217 3.840 4.120 -0.105 0.000 0.248 206 V C 2.239 178.340 176.094 0.011 0.000 1.051 206 V CA 1.472 63.779 62.300 0.011 0.000 1.048 206 V CB -0.107 31.720 31.823 0.007 0.000 0.666 206 V HN 0.339 nan 8.190 nan 0.000 0.456 207 L N 0.075 121.301 121.223 0.005 0.000 2.056 207 L HA -0.146 4.131 4.340 -0.105 0.000 0.207 207 L C 2.429 179.300 176.870 0.001 0.000 1.078 207 L CA 2.294 57.131 54.840 -0.004 0.000 0.749 207 L CB -0.762 41.289 42.059 -0.014 0.000 0.901 207 L HN 0.376 nan 8.230 nan 0.000 0.433 208 D N -0.014 120.403 120.400 0.029 0.000 2.117 208 D HA -0.226 4.351 4.640 -0.105 0.000 0.197 208 D C 2.242 178.584 176.300 0.070 0.000 0.987 208 D CA 1.105 55.145 54.000 0.067 0.000 0.829 208 D CB 0.103 40.969 40.800 0.110 0.000 0.961 208 D HN 0.071 nan 8.370 nan 0.000 0.460 209 K N 0.174 120.609 120.400 0.059 0.000 2.147 209 K HA -0.153 4.104 4.320 -0.105 0.000 0.205 209 K C 0.882 177.509 176.600 0.045 0.000 1.049 209 K CA 1.226 57.548 56.287 0.059 0.000 0.936 209 K CB 0.163 32.690 32.500 0.044 0.000 0.722 209 K HN 0.122 nan 8.250 nan 0.000 0.446 210 D N 0.000 120.414 120.400 0.022 0.000 2.349 210 D HA 0.055 4.632 4.640 -0.105 0.000 0.215 210 D C -0.224 176.073 176.300 -0.005 0.000 1.016 210 D CA 0.188 54.194 54.000 0.010 0.000 0.870 210 D CB 0.398 41.199 40.800 0.002 0.000 0.917 210 D HN 0.209 nan 8.370 nan 0.000 0.524 211 A N 0.572 123.376 122.820 -0.028 0.000 2.366 211 A HA 0.258 4.515 4.320 -0.105 0.000 0.272 211 A C 0.984 178.544 177.584 -0.040 0.000 1.135 211 A CA -0.188 51.801 52.037 -0.080 0.000 0.804 211 A CB 0.822 19.709 19.000 -0.188 0.000 1.064 211 A HN -0.182 nan 8.150 nan 0.000 0.499 212 K N 0.656 121.043 120.400 -0.022 0.000 2.308 212 K HA 0.089 4.346 4.320 -0.105 0.000 0.197 212 K C 0.384 177.032 176.600 0.080 0.000 1.049 212 K CA 0.797 57.112 56.287 0.048 0.000 0.991 212 K CB 0.339 32.851 32.500 0.020 0.000 0.836 212 K HN 0.634 nan 8.250 nan 0.000 0.500 213 N N 0.569 119.249 118.700 -0.033 0.000 2.687 213 N HA 0.150 4.828 4.740 -0.105 0.000 0.275 213 N C -3.015 172.370 175.510 -0.210 0.000 1.789 213 N CA -2.008 51.015 53.050 -0.045 0.000 0.806 213 N CB 0.798 39.269 38.487 -0.027 0.000 1.256 213 N HN -0.137 nan 8.380 nan 0.000 0.500 214 P HA 0.217 nan 4.420 nan 0.000 0.278 214 P C -0.504 176.527 177.300 -0.448 0.000 1.238 214 P CA -0.329 62.419 63.100 -0.588 0.000 0.794 214 P CB 1.598 32.593 31.700 -1.175 0.000 0.955 215 V N 0.431 120.200 119.914 -0.241 0.000 3.007 215 V HA 0.619 4.676 4.120 -0.105 0.000 0.311 215 V C -0.522 175.571 176.094 -0.003 0.000 1.120 215 V CA -1.164 61.106 62.300 -0.050 0.000 0.980 215 V CB 1.973 33.802 31.823 0.011 0.000 1.033 215 V HN 0.301 nan 8.190 nan 0.000 0.429 216 I N 3.581 124.201 120.570 0.084 0.000 2.377 216 I HA 0.546 4.653 4.170 -0.105 0.000 0.293 216 I C -0.925 175.245 176.117 0.089 0.000 0.987 216 I CA -0.630 60.702 61.300 0.054 0.000 1.185 216 I CB 1.790 39.801 38.000 0.018 0.000 1.341 216 I HN 0.563 nan 8.210 nan 0.000 0.455 217 L N 7.143 128.396 121.223 0.051 0.000 2.345 217 L HA 0.690 4.967 4.340 -0.105 0.000 0.274 217 L C -0.288 176.627 176.870 0.076 0.000 0.999 217 L CA -0.286 54.607 54.840 0.089 0.000 0.849 217 L CB 1.174 43.266 42.059 0.055 0.000 1.220 217 L HN 0.644 nan 8.230 nan 0.000 0.422 218 A N 3.511 126.376 122.820 0.074 0.000 2.289 218 A HA 0.660 4.917 4.320 -0.105 0.000 0.298 218 A C -0.568 177.054 177.584 0.064 0.000 1.208 218 A CA -0.371 51.686 52.037 0.033 0.000 0.845 218 A CB 0.421 19.423 19.000 0.002 0.000 1.125 218 A HN 0.723 nan 8.150 nan 0.000 0.517 219 D N 1.257 121.687 120.400 0.050 0.000 2.727 219 D HA 0.638 5.216 4.640 -0.105 0.000 0.264 219 D C 1.427 177.741 176.300 0.024 0.000 1.101 219 D CA 0.233 54.274 54.000 0.067 0.000 1.122 219 D CB 1.662 42.531 40.800 0.115 0.000 1.390 219 D HN 0.404 nan 8.370 nan 0.000 0.606 220 A N -0.206 122.627 122.820 0.021 0.000 1.903 220 A HA -0.223 4.034 4.320 -0.105 0.000 0.219 220 A C 2.269 179.837 177.584 -0.026 0.000 1.191 220 A CA 2.222 54.253 52.037 -0.010 0.000 0.638 220 A CB -1.150 17.839 19.000 -0.019 0.000 0.823 220 A HN 0.640 nan 8.150 nan 0.000 0.451 221 C N -1.728 117.565 119.300 -0.011 0.000 2.500 221 C HA -0.002 4.396 4.460 -0.105 0.000 0.273 221 C C 2.767 177.778 174.990 0.035 0.000 1.428 221 C CA -0.103 58.935 59.018 0.033 0.000 1.766 221 C CB -2.254 25.546 27.740 0.100 0.000 1.817 221 C HN 0.802 nan 8.230 nan 0.000 0.543 222 C N 0.608 119.902 119.300 -0.010 0.000 2.413 222 C HA -0.127 4.270 4.460 -0.105 0.000 0.276 222 C C 3.170 178.138 174.990 -0.036 0.000 1.236 222 C CA 2.174 61.169 59.018 -0.039 0.000 1.735 222 C CB -1.277 26.428 27.740 -0.058 0.000 2.031 222 C HN 0.647 nan 8.230 nan 0.000 0.474 223 S N -0.391 115.284 115.700 -0.042 0.000 2.348 223 S HA -0.026 4.381 4.470 -0.105 0.000 0.219 223 S C 2.193 176.779 174.600 -0.024 0.000 1.033 223 S CA 0.746 58.920 58.200 -0.043 0.000 0.974 223 S CB -0.403 62.743 63.200 -0.090 0.000 0.868 223 S HN 0.646 nan 8.310 nan 0.000 0.459 224 R N 0.545 121.010 120.500 -0.059 0.000 2.115 224 R HA 0.042 4.319 4.340 -0.105 0.000 0.230 224 R C 0.914 177.013 176.300 -0.335 0.000 1.111 224 R CA 1.035 57.035 56.100 -0.167 0.000 0.976 224 R CB -0.802 29.374 30.300 -0.207 0.000 0.870 224 R HN 0.594 nan 8.270 nan 0.000 0.445 225 H N 0.163 119.208 119.070 -0.043 0.000 2.488 225 H HA 0.058 4.552 4.556 -0.102 0.000 0.294 225 H C -0.376 174.900 175.328 -0.086 0.000 1.088 225 H CA -0.368 55.640 56.048 -0.068 0.000 1.086 225 H CB 0.017 29.749 29.762 -0.049 0.000 1.569 225 H HN 0.102 nan 8.280 nan 0.000 0.548 226 D N 0.964 121.355 120.400 -0.014 0.000 2.699 226 D HA -0.163 4.415 4.640 -0.105 0.000 0.239 226 D C 0.475 176.760 176.300 -0.024 0.000 1.136 226 D CA 0.803 54.794 54.000 -0.016 0.000 0.668 226 D CB -1.307 39.476 40.800 -0.029 0.000 1.060 226 D HN 0.322 nan 8.370 nan 0.000 0.429 227 V N -2.484 117.409 119.914 -0.035 0.000 3.070 227 V HA 0.334 4.391 4.120 -0.105 0.000 0.345 227 V C 1.817 177.865 176.094 -0.076 0.000 1.403 227 V CA 0.043 62.303 62.300 -0.067 0.000 1.155 227 V CB 0.384 32.148 31.823 -0.098 0.000 1.140 227 V HN 0.125 nan 8.190 nan 0.000 0.505 228 K N 1.675 122.044 120.400 -0.053 0.000 2.057 228 K HA 0.030 4.287 4.320 -0.105 0.000 0.207 228 K C 2.335 178.899 176.600 -0.061 0.000 1.049 228 K CA 1.817 58.069 56.287 -0.059 0.000 0.931 228 K CB -0.255 32.222 32.500 -0.038 0.000 0.714 228 K HN 0.612 nan 8.250 nan 0.000 0.440 229 A N 1.425 124.220 122.820 -0.043 0.000 1.898 229 A HA -0.189 4.068 4.320 -0.105 0.000 0.216 229 A C 1.893 179.442 177.584 -0.059 0.000 1.181 229 A CA 1.574 53.587 52.037 -0.040 0.000 0.620 229 A CB -0.352 18.637 19.000 -0.018 0.000 0.819 229 A HN 0.200 nan 8.150 nan 0.000 0.442 230 E N -1.019 119.140 120.200 -0.069 0.000 2.077 230 E HA -0.121 4.167 4.350 -0.105 0.000 0.193 230 E C 2.130 178.651 176.600 -0.131 0.000 0.989 230 E CA 1.593 57.939 56.400 -0.090 0.000 0.800 230 E CB -0.555 29.088 29.700 -0.094 0.000 0.746 230 E HN 0.563 nan 8.360 nan 0.000 0.452 231 T N -0.003 114.461 114.554 -0.149 0.000 2.821 231 T HA -0.184 4.103 4.350 -0.105 0.000 0.267 231 T C 1.816 176.420 174.700 -0.160 0.000 1.046 231 T CA 1.618 63.611 62.100 -0.179 0.000 1.139 231 T CB -0.136 68.628 68.868 -0.173 0.000 0.871 231 T HN 0.080 nan 8.240 nan 0.000 0.454 232 K N 0.215 120.537 120.400 -0.129 0.000 2.063 232 K HA -0.124 4.133 4.320 -0.105 0.000 0.208 232 K C 2.300 178.825 176.600 -0.124 0.000 1.048 232 K CA 1.454 57.665 56.287 -0.126 0.000 0.928 232 K CB -0.069 32.381 32.500 -0.083 0.000 0.713 232 K HN 0.310 nan 8.250 nan 0.000 0.442 233 K N 0.428 120.767 120.400 -0.103 0.000 2.097 233 K HA -0.129 4.128 4.320 -0.105 0.000 0.205 233 K C 2.111 178.635 176.600 -0.126 0.000 1.050 233 K CA 1.009 57.241 56.287 -0.092 0.000 0.938 233 K CB -0.169 32.291 32.500 -0.068 0.000 0.718 233 K HN 0.095 nan 8.250 nan 0.000 0.442 234 L N 1.678 122.808 121.223 -0.154 0.000 2.012 234 L HA -0.169 4.108 4.340 -0.105 0.000 0.210 234 L C 1.905 178.634 176.870 -0.236 0.000 1.073 234 L CA 1.583 56.306 54.840 -0.194 0.000 0.748 234 L CB -0.239 41.692 42.059 -0.213 0.000 0.891 234 L HN 0.128 nan 8.230 nan 0.000 0.431 235 I N -0.307 120.127 120.570 -0.227 0.000 2.163 235 I HA -0.317 3.790 4.170 -0.105 0.000 0.243 235 I C 2.244 178.233 176.117 -0.214 0.000 1.085 235 I CA 1.855 62.999 61.300 -0.261 0.000 1.347 235 I CB -0.470 37.321 38.000 -0.349 0.000 1.044 235 I HN 0.408 nan 8.210 nan 0.000 0.408 236 D N 0.934 121.245 120.400 -0.147 0.000 2.097 236 D HA -0.174 4.403 4.640 -0.105 0.000 0.195 236 D C 2.194 178.455 176.300 -0.064 0.000 0.989 236 D CA 1.369 55.352 54.000 -0.029 0.000 0.827 236 D CB -0.038 40.763 40.800 0.001 0.000 0.966 236 D HN 0.239 nan 8.370 nan 0.000 0.456 237 L N -0.522 120.629 121.223 -0.119 0.000 2.217 237 L HA -0.028 4.250 4.340 -0.105 0.000 0.211 237 L C 2.194 178.940 176.870 -0.206 0.000 1.107 237 L CA 1.073 55.837 54.840 -0.128 0.000 0.783 237 L CB -0.251 41.734 42.059 -0.123 0.000 0.919 237 L HN 0.119 nan 8.230 nan 0.000 0.442 238 T N -2.255 112.078 114.554 -0.368 0.000 3.031 238 T HA -0.009 4.278 4.350 -0.105 0.000 0.254 238 T C 0.757 175.189 174.700 -0.446 0.000 1.060 238 T CA 0.041 61.715 62.100 -0.710 0.000 1.135 238 T CB 0.223 68.118 68.868 -1.621 0.000 0.896 238 T HN 0.211 nan 8.240 nan 0.000 0.472 239 Q N -0.191 119.494 119.800 -0.192 0.000 2.452 239 Q HA -0.141 4.136 4.340 -0.105 0.000 0.248 239 Q C -0.721 175.429 176.000 0.250 0.000 0.874 239 Q CA 0.547 56.401 55.803 0.084 0.000 1.208 239 Q CB -2.206 26.651 28.738 0.198 0.000 1.569 239 Q HN 0.448 nan 8.270 nan 0.000 0.579 240 F N 0.986 120.884 119.950 -0.088 0.000 2.459 240 F HA 0.290 4.754 4.527 -0.105 0.000 0.346 240 F C -1.300 174.457 175.800 -0.070 0.000 1.128 240 F CA -2.720 55.175 58.000 -0.175 0.000 1.268 240 F CB -0.646 38.186 39.000 -0.279 0.000 1.161 240 F HN -0.183 nan 8.300 nan 0.000 0.583 241 P HA 0.210 nan 4.420 nan 0.000 0.265 241 P C -1.098 176.130 177.300 -0.120 0.000 1.193 241 P CA 0.126 63.208 63.100 -0.029 0.000 0.765 241 P CB 0.484 32.233 31.700 0.081 0.000 0.823 242 A N 3.511 126.109 122.820 -0.371 0.000 2.343 242 A HA 0.749 5.006 4.320 -0.105 0.000 0.308 242 A C -1.152 176.082 177.584 -0.584 0.000 1.092 242 A CA -0.383 51.491 52.037 -0.272 0.000 0.751 242 A CB 0.481 19.396 19.000 -0.142 0.000 1.203 242 A HN 0.349 nan 8.150 nan 0.000 0.452 243 F N 0.918 120.820 119.950 -0.079 0.000 2.579 243 F HA 0.745 5.209 4.527 -0.105 0.000 0.324 243 F C 0.213 176.030 175.800 0.028 0.000 1.058 243 F CA -0.854 57.083 58.000 -0.105 0.000 0.944 243 F CB 2.246 41.167 39.000 -0.132 0.000 1.245 243 F HN 0.439 nan 8.300 nan 0.000 0.477 244 V N 0.525 120.601 119.914 0.270 0.000 3.001 244 V HA 0.689 4.746 4.120 -0.105 0.000 0.314 244 V C -0.568 175.634 176.094 0.179 0.000 1.099 244 V CA -0.461 61.960 62.300 0.202 0.000 0.989 244 V CB 2.487 34.422 31.823 0.185 0.000 1.040 244 V HN 0.934 nan 8.190 nan 0.000 0.434 245 T N 2.510 117.146 114.554 0.136 0.000 2.912 245 T HA 0.509 4.796 4.350 -0.105 0.000 0.280 245 T C -2.076 172.640 174.700 0.027 0.000 0.989 245 T CA -1.644 60.523 62.100 0.111 0.000 0.995 245 T CB 1.432 70.384 68.868 0.141 0.000 1.077 245 T HN 0.465 nan 8.240 nan 0.000 0.531 246 P HA -0.084 nan 4.420 nan 0.000 0.215 246 P C 1.722 178.987 177.300 -0.059 0.000 1.157 246 P CA 1.185 64.235 63.100 -0.084 0.000 0.874 246 P CB -0.026 31.587 31.700 -0.146 0.000 0.790 247 M N -1.346 118.237 119.600 -0.029 0.000 2.394 247 M HA 0.014 4.431 4.480 -0.105 0.000 0.264 247 M C 1.593 177.889 176.300 -0.006 0.000 1.073 247 M CA 1.739 57.031 55.300 -0.013 0.000 1.111 247 M CB -0.431 32.170 32.600 0.001 0.000 1.401 247 M HN -0.089 nan 8.290 nan 0.000 0.448 248 G N -0.152 108.648 108.800 -0.000 0.000 3.088 248 G HA2 0.014 3.911 3.960 -0.105 0.000 0.217 248 G HA3 0.014 3.911 3.960 -0.105 0.000 0.217 248 G C 0.340 175.223 174.900 -0.027 0.000 1.159 248 G CA -0.380 44.713 45.100 -0.012 0.000 0.760 248 G HN 0.291 nan 8.290 nan 0.000 0.550 249 K N 0.568 120.955 120.400 -0.023 0.000 2.484 249 K HA 0.330 4.587 4.320 -0.105 0.000 0.280 249 K C 1.410 178.039 176.600 0.049 0.000 1.013 249 K CA 0.998 57.265 56.287 -0.033 0.000 1.029 249 K CB 0.114 32.544 32.500 -0.117 0.000 0.902 249 K HN 0.235 nan 8.250 nan 0.000 0.481 250 G N 1.623 110.466 108.800 0.072 0.000 2.234 250 G HA2 -0.338 3.560 3.960 -0.105 0.000 0.235 250 G HA3 -0.338 3.560 3.960 -0.105 0.000 0.235 250 G C 0.837 175.682 174.900 -0.092 0.000 0.997 250 G CA 0.581 45.733 45.100 0.086 0.000 0.623 250 G HN 0.729 nan 8.290 nan 0.000 0.514 251 S N 0.115 115.750 115.700 -0.108 0.000 2.428 251 S HA 0.361 4.768 4.470 -0.105 0.000 0.230 251 S C 1.218 175.766 174.600 -0.086 0.000 1.014 251 S CA 1.072 59.202 58.200 -0.117 0.000 0.957 251 S CB -0.320 62.824 63.200 -0.094 0.000 0.784 251 S HN 1.662 nan 8.310 nan 0.000 0.499 252 I N -1.580 118.945 120.570 -0.074 0.000 2.740 252 I HA 0.604 4.711 4.170 -0.105 0.000 0.303 252 I C -1.657 174.379 176.117 -0.136 0.000 1.044 252 I CA -1.139 60.108 61.300 -0.088 0.000 1.064 252 I CB 1.507 39.473 38.000 -0.057 0.000 1.249 252 I HN -0.293 nan 8.210 nan 0.000 0.433 253 D N 4.116 124.437 120.400 -0.131 0.000 2.339 253 D HA 0.112 4.689 4.640 -0.105 0.000 0.256 253 D C 0.544 176.669 176.300 -0.292 0.000 1.214 253 D CA 0.251 54.167 54.000 -0.139 0.000 0.877 253 D CB 1.460 42.234 40.800 -0.043 0.000 1.111 253 D HN 0.613 nan 8.370 nan 0.000 0.478 254 E N 1.106 121.041 120.200 -0.443 0.000 2.481 254 E HA -0.083 4.205 4.350 -0.105 0.000 0.195 254 E C 0.951 177.340 176.600 -0.351 0.000 1.047 254 E CA 0.360 56.232 56.400 -0.879 0.000 0.867 254 E CB 0.366 29.592 29.700 -0.790 0.000 0.858 254 E HN 0.325 nan 8.360 nan 0.000 0.513 255 Q N 0.001 119.718 119.800 -0.139 0.000 2.360 255 Q HA 0.009 4.287 4.340 -0.105 0.000 0.202 255 Q C 0.411 176.418 176.000 0.011 0.000 0.915 255 Q CA 0.242 56.023 55.803 -0.037 0.000 0.943 255 Q CB 0.040 28.760 28.738 -0.030 0.000 1.064 255 Q HN 0.359 nan 8.270 nan 0.000 0.511 256 H N 2.373 121.413 119.070 -0.051 0.000 2.848 256 H HA 0.012 4.505 4.556 -0.105 0.000 0.341 256 H C -1.575 173.768 175.328 0.024 0.000 1.060 256 H CA -1.200 54.841 56.048 -0.013 0.000 1.444 256 H CB 1.389 31.142 29.762 -0.015 0.000 1.446 256 H HN -0.141 nan 8.280 nan 0.000 0.583 257 P HA -0.088 nan 4.420 nan 0.000 0.221 257 P C 0.863 178.206 177.300 0.072 0.000 1.145 257 P CA 1.013 64.058 63.100 -0.092 0.000 0.795 257 P CB 0.351 31.943 31.700 -0.179 0.000 0.775 258 R N -2.270 118.421 120.500 0.319 0.000 2.393 258 R HA 0.147 4.424 4.340 -0.105 0.000 0.244 258 R C 0.196 176.531 176.300 0.057 0.000 0.920 258 R CA -0.496 55.730 56.100 0.209 0.000 1.076 258 R CB -0.951 29.500 30.300 0.253 0.000 1.119 258 R HN 0.299 nan 8.270 nan 0.000 0.524 259 Y N 0.495 120.783 120.300 -0.020 0.000 2.465 259 Y HA 0.286 4.773 4.550 -0.104 0.000 0.331 259 Y C 1.319 177.045 175.900 -0.290 0.000 1.102 259 Y CA 0.014 58.000 58.100 -0.189 0.000 1.358 259 Y CB 1.000 39.406 38.460 -0.091 0.000 1.213 259 Y HN 0.087 nan 8.280 nan 0.000 0.525 260 G N 2.776 110.812 108.800 -1.274 0.000 2.939 260 G HA2 0.458 4.355 3.960 -0.105 0.000 0.216 260 G HA3 0.458 4.355 3.960 -0.105 0.000 0.216 260 G C 0.371 174.814 174.900 -0.761 0.000 1.125 260 G CA 0.293 44.731 45.100 -1.103 0.000 0.766 260 G HN 1.348 nan 8.290 nan 0.000 0.541 261 G N -1.205 106.798 108.800 -1.328 0.000 2.343 261 G HA2 0.134 4.031 3.960 -0.105 0.000 0.562 261 G HA3 0.134 4.031 3.960 -0.105 0.000 0.562 261 G C -1.184 173.670 174.900 -0.077 0.000 1.269 261 G CA -0.366 44.427 45.100 -0.512 0.000 1.011 261 G HN 0.656 nan 8.290 nan 0.000 0.498 262 V N 1.058 121.017 119.914 0.076 0.000 2.364 262 V HA 0.487 4.544 4.120 -0.105 0.000 0.272 262 V C -0.228 175.940 176.094 0.124 0.000 1.036 262 V CA -0.425 61.939 62.300 0.106 0.000 0.880 262 V CB 0.946 32.781 31.823 0.020 0.000 0.991 262 V HN 0.808 nan 8.190 nan 0.000 0.460 263 Y N 5.347 125.655 120.300 0.014 0.000 2.350 263 Y HA 0.535 5.022 4.550 -0.105 0.000 0.340 263 Y C 0.263 176.147 175.900 -0.026 0.000 1.006 263 Y CA -0.614 57.441 58.100 -0.075 0.000 1.166 263 Y CB 1.504 39.853 38.460 -0.186 0.000 1.168 263 Y HN 0.362 nan 8.280 nan 0.000 0.502 264 V N 6.774 126.349 119.914 -0.565 0.000 2.792 264 V HA 0.358 4.415 4.120 -0.105 0.000 0.360 264 V C 0.933 176.737 176.094 -0.482 0.000 1.306 264 V CA -0.072 61.997 62.300 -0.384 0.000 1.245 264 V CB -0.319 31.401 31.823 -0.172 0.000 1.382 264 V HN 1.248 nan 8.190 nan 0.000 0.636 265 G N 2.636 110.806 108.800 -1.050 0.000 2.611 265 G HA2 -0.427 3.471 3.960 -0.105 0.000 0.301 265 G HA3 -0.427 3.471 3.960 -0.105 0.000 0.301 265 G C 1.258 175.994 174.900 -0.273 0.000 1.233 265 G CA 1.403 46.185 45.100 -0.530 0.000 0.993 265 G HN 1.058 nan 8.290 nan 0.000 0.553 266 T N -0.298 114.188 114.554 -0.113 0.000 3.007 266 T HA 0.188 4.475 4.350 -0.105 0.000 0.270 266 T C 2.291 176.949 174.700 -0.070 0.000 1.107 266 T CA 1.813 63.875 62.100 -0.063 0.000 1.118 266 T CB -0.132 68.719 68.868 -0.030 0.000 0.889 266 T HN 0.585 nan 8.240 nan 0.000 0.506 267 L N 1.323 122.488 121.223 -0.096 0.000 2.591 267 L HA 0.229 4.506 4.340 -0.105 0.000 0.228 267 L C 0.913 177.735 176.870 -0.080 0.000 1.133 267 L CA -0.371 54.425 54.840 -0.073 0.000 0.880 267 L CB -0.379 41.646 42.059 -0.057 0.000 1.033 267 L HN 0.179 nan 8.230 nan 0.000 0.450 268 S N 0.327 115.959 115.700 -0.113 0.000 2.584 268 S HA 0.121 4.529 4.470 -0.105 0.000 0.270 268 S C 0.349 174.930 174.600 -0.031 0.000 1.346 268 S CA -0.461 57.694 58.200 -0.075 0.000 1.018 268 S CB 0.585 63.749 63.200 -0.061 0.000 0.899 268 S HN 0.169 nan 8.310 nan 0.000 0.542 269 K N 2.060 122.454 120.400 -0.010 0.000 2.485 269 K HA 0.014 4.271 4.320 -0.105 0.000 0.277 269 K C -1.722 174.881 176.600 0.005 0.000 0.990 269 K CA -1.075 55.212 56.287 -0.000 0.000 0.994 269 K CB -0.220 32.286 32.500 0.009 0.000 0.906 269 K HN 0.304 nan 8.250 nan 0.000 0.488 270 P HA -0.212 nan 4.420 nan 0.000 0.216 270 P C 0.721 178.024 177.300 0.006 0.000 1.153 270 P CA 1.300 64.402 63.100 0.004 0.000 0.858 270 P CB 0.257 31.958 31.700 0.003 0.000 0.789 271 E N -0.758 119.450 120.200 0.012 0.000 2.150 271 E HA -0.074 4.213 4.350 -0.105 0.000 0.193 271 E C 2.080 178.693 176.600 0.022 0.000 0.985 271 E CA 0.742 57.153 56.400 0.018 0.000 0.814 271 E CB -0.881 28.834 29.700 0.025 0.000 0.752 271 E HN 0.113 nan 8.360 nan 0.000 0.466 272 V N 1.448 121.381 119.914 0.031 0.000 2.323 272 V HA -0.199 3.858 4.120 -0.105 0.000 0.244 272 V C 2.530 178.583 176.094 -0.069 0.000 1.041 272 V CA 1.643 63.958 62.300 0.024 0.000 1.025 272 V CB -0.400 31.474 31.823 0.084 0.000 0.656 272 V HN 0.214 nan 8.190 nan 0.000 0.451 273 K N 0.296 120.707 120.400 0.018 0.000 2.044 273 K HA -0.309 3.948 4.320 -0.105 0.000 0.210 273 K C 2.195 178.772 176.600 -0.038 0.000 1.049 273 K CA 2.325 58.651 56.287 0.065 0.000 0.927 273 K CB -0.136 32.395 32.500 0.051 0.000 0.713 273 K HN 0.444 nan 8.250 nan 0.000 0.443 274 E N 0.453 120.627 120.200 -0.043 0.000 2.077 274 E HA -0.128 4.159 4.350 -0.105 0.000 0.193 274 E C 1.625 178.163 176.600 -0.103 0.000 0.989 274 E CA 1.656 58.024 56.400 -0.052 0.000 0.800 274 E CB -0.292 29.394 29.700 -0.024 0.000 0.746 274 E HN 0.392 nan 8.360 nan 0.000 0.452 275 A N 0.024 122.767 122.820 -0.128 0.000 1.930 275 A HA -0.090 4.167 4.320 -0.105 0.000 0.217 275 A C 2.482 179.864 177.584 -0.337 0.000 1.175 275 A CA 1.557 53.514 52.037 -0.134 0.000 0.627 275 A CB -0.607 18.415 19.000 0.035 0.000 0.815 275 A HN 0.204 nan 8.150 nan 0.000 0.443 276 V N 0.066 119.594 119.914 -0.644 0.000 2.323 276 V HA -0.201 3.856 4.120 -0.105 0.000 0.244 276 V C 2.227 178.044 176.094 -0.462 0.000 1.041 276 V CA 2.094 63.903 62.300 -0.818 0.000 1.025 276 V CB -0.761 30.258 31.823 -1.340 0.000 0.656 276 V HN 0.630 nan 8.190 nan 0.000 0.451 277 E N 0.634 120.659 120.200 -0.293 0.000 2.427 277 E HA -0.094 4.193 4.350 -0.105 0.000 0.196 277 E C 2.089 178.638 176.600 -0.085 0.000 1.028 277 E CA 1.069 57.406 56.400 -0.106 0.000 0.864 277 E CB -0.093 29.603 29.700 -0.007 0.000 0.813 277 E HN 0.718 nan 8.360 nan 0.000 0.514 278 S N 0.455 116.088 115.700 -0.112 0.000 2.603 278 S HA 0.194 4.601 4.470 -0.105 0.000 0.220 278 S C 1.009 175.551 174.600 -0.096 0.000 0.967 278 S CA -0.135 58.018 58.200 -0.079 0.000 0.920 278 S CB 0.085 63.249 63.200 -0.061 0.000 0.773 278 S HN 0.185 nan 8.310 nan 0.000 0.529 279 A N 2.633 125.364 122.820 -0.149 0.000 2.483 279 A HA 0.320 4.577 4.320 -0.105 0.000 0.238 279 A C 0.984 178.482 177.584 -0.143 0.000 1.070 279 A CA 0.223 52.160 52.037 -0.167 0.000 0.770 279 A CB 0.119 18.972 19.000 -0.246 0.000 1.008 279 A HN 0.557 nan 8.150 nan 0.000 0.497 280 D N 0.038 120.358 120.400 -0.133 0.000 2.369 280 D HA 0.277 4.854 4.640 -0.105 0.000 0.211 280 D C -0.222 175.999 176.300 -0.132 0.000 1.077 280 D CA 0.026 53.959 54.000 -0.111 0.000 0.842 280 D CB 0.077 40.830 40.800 -0.078 0.000 0.947 280 D HN 0.278 nan 8.370 nan 0.000 0.509 281 L N 0.019 121.134 121.223 -0.179 0.000 2.565 281 L HA 0.477 4.754 4.340 -0.105 0.000 0.261 281 L C -2.111 174.628 176.870 -0.218 0.000 0.932 281 L CA -0.742 53.991 54.840 -0.177 0.000 0.878 281 L CB 2.002 43.958 42.059 -0.172 0.000 1.333 281 L HN -0.079 nan 8.230 nan 0.000 0.409 282 I N 5.709 126.146 120.570 -0.221 0.000 2.389 282 I HA 0.405 4.512 4.170 -0.105 0.000 0.288 282 I C -0.722 175.334 176.117 -0.101 0.000 0.999 282 I CA -0.425 60.725 61.300 -0.250 0.000 1.129 282 I CB 1.678 39.372 38.000 -0.510 0.000 1.288 282 I HN 0.450 nan 8.210 nan 0.000 0.444 283 L N 5.786 127.002 121.223 -0.013 0.000 2.288 283 L HA 0.332 4.609 4.340 -0.105 0.000 0.283 283 L C 0.361 177.303 176.870 0.121 0.000 1.072 283 L CA -0.145 54.786 54.840 0.152 0.000 0.862 283 L CB 0.846 43.014 42.059 0.183 0.000 1.245 283 L HN 0.554 nan 8.230 nan 0.000 0.432 284 S N 3.425 119.228 115.700 0.172 0.000 2.410 284 S HA 0.436 4.843 4.470 -0.105 0.000 0.304 284 S C -0.284 174.403 174.600 0.145 0.000 1.095 284 S CA -0.584 57.691 58.200 0.125 0.000 1.089 284 S CB 0.756 64.031 63.200 0.124 0.000 0.968 284 S HN 0.289 nan 8.310 nan 0.000 0.480 285 V N 5.199 125.128 119.914 0.025 0.000 2.304 285 V HA 0.608 4.665 4.120 -0.105 0.000 0.269 285 V C 1.133 177.193 176.094 -0.057 0.000 1.036 285 V CA 0.095 62.352 62.300 -0.073 0.000 0.840 285 V CB 0.041 31.731 31.823 -0.221 0.000 1.036 285 V HN 1.251 nan 8.190 nan 0.000 0.466 286 G N 4.126 112.857 108.800 -0.115 0.000 2.248 286 G HA2 -0.023 3.875 3.960 -0.105 0.000 0.263 286 G HA3 -0.023 3.875 3.960 -0.105 0.000 0.263 286 G C 0.311 175.235 174.900 0.039 0.000 1.082 286 G CA -0.078 44.988 45.100 -0.056 0.000 0.863 286 G HN 1.430 nan 8.290 nan 0.000 0.495 287 A N -0.378 122.480 122.820 0.064 0.000 2.498 287 A HA 0.606 4.863 4.320 -0.105 0.000 0.239 287 A C 0.493 178.211 177.584 0.223 0.000 1.068 287 A CA 0.802 52.958 52.037 0.200 0.000 0.766 287 A CB 0.641 19.798 19.000 0.262 0.000 1.003 287 A HN 1.581 nan 8.150 nan 0.000 0.497 288 L N 3.544 124.849 121.223 0.138 0.000 2.529 288 L HA 0.331 4.608 4.340 -0.105 0.000 0.258 288 L C -0.911 176.001 176.870 0.069 0.000 1.032 288 L CA -0.409 54.485 54.840 0.091 0.000 0.899 288 L CB 0.780 42.862 42.059 0.038 0.000 1.174 288 L HN 0.716 nan 8.230 nan 0.000 0.458 289 L N 3.627 124.888 121.223 0.063 0.000 2.583 289 L HA 0.219 4.496 4.340 -0.105 0.000 0.239 289 L C 0.938 177.879 176.870 0.118 0.000 1.347 289 L CA -0.143 54.705 54.840 0.013 0.000 1.246 289 L CB -0.152 41.877 42.059 -0.050 0.000 1.496 289 L HN 0.623 nan 8.230 nan 0.000 0.413 290 S N -1.819 113.920 115.700 0.065 0.000 2.614 290 S HA 0.062 4.469 4.470 -0.105 0.000 0.265 290 S C 1.166 175.680 174.600 -0.144 0.000 1.303 290 S CA -0.396 57.845 58.200 0.068 0.000 1.000 290 S CB 1.323 64.526 63.200 0.005 0.000 0.935 290 S HN 0.549 nan 8.310 nan 0.000 0.551 291 D N 1.650 121.863 120.400 -0.312 0.000 2.106 291 D HA -0.226 4.351 4.640 -0.105 0.000 0.191 291 D C 1.417 177.595 176.300 -0.203 0.000 0.997 291 D CA 1.502 55.091 54.000 -0.684 0.000 0.834 291 D CB -0.691 39.812 40.800 -0.496 0.000 0.956 291 D HN 0.511 nan 8.370 nan 0.000 0.448 292 F N 0.543 120.387 119.950 -0.177 0.000 2.407 292 F HA 0.056 4.519 4.527 -0.106 0.000 0.299 292 F C 2.112 177.810 175.800 -0.170 0.000 1.097 292 F CA 0.308 58.248 58.000 -0.101 0.000 1.422 292 F CB -1.394 37.562 39.000 -0.073 0.000 1.067 292 F HN 0.019 nan 8.300 nan 0.000 0.539 293 N N -0.542 118.164 118.700 0.010 0.000 2.457 293 N HA -0.087 4.591 4.740 -0.105 0.000 0.180 293 N C 0.857 176.337 175.510 -0.050 0.000 1.050 293 N CA 1.163 54.192 53.050 -0.034 0.000 0.906 293 N CB 0.006 38.485 38.487 -0.014 0.000 0.968 293 N HN 0.042 nan 8.380 nan 0.000 0.445 294 T N -1.787 112.694 114.554 -0.122 0.000 3.192 294 T HA 0.277 4.565 4.350 -0.105 0.000 0.295 294 T C 0.374 174.977 174.700 -0.161 0.000 0.947 294 T CA 0.086 62.091 62.100 -0.159 0.000 0.916 294 T CB 0.520 69.162 68.868 -0.377 0.000 1.169 294 T HN 0.184 nan 8.240 nan 0.000 0.540 295 G N 2.314 111.036 108.800 -0.130 0.000 2.338 295 G HA2 -0.252 3.645 3.960 -0.105 0.000 0.296 295 G HA3 -0.252 3.645 3.960 -0.105 0.000 0.296 295 G C 0.381 175.173 174.900 -0.180 0.000 1.040 295 G CA 0.287 45.323 45.100 -0.107 0.000 1.004 295 G HN 0.682 nan 8.290 nan 0.000 0.509 296 S N -1.662 113.820 115.700 -0.364 0.000 3.711 296 S HA -0.231 4.177 4.470 -0.105 0.000 0.374 296 S C 1.029 175.343 174.600 -0.476 0.000 0.969 296 S CA 1.236 59.060 58.200 -0.626 0.000 1.198 296 S CB -1.882 61.195 63.200 -0.204 0.000 0.903 296 S HN 2.055 nan 8.310 nan 0.000 0.493 297 F N -1.822 118.078 119.950 -0.083 0.000 3.056 297 F HA -0.253 4.210 4.527 -0.105 0.000 0.301 297 F C 1.171 176.913 175.800 -0.098 0.000 0.907 297 F CA 0.532 58.447 58.000 -0.141 0.000 1.113 297 F CB -2.474 36.461 39.000 -0.107 0.000 1.123 297 F HN 0.565 nan 8.300 nan 0.000 0.661 298 S N -2.566 113.136 115.700 0.003 0.000 2.577 298 S HA 0.188 4.595 4.470 -0.105 0.000 0.219 298 S C 0.398 175.069 174.600 0.119 0.000 0.962 298 S CA -0.425 57.802 58.200 0.046 0.000 0.921 298 S CB -0.058 63.142 63.200 -0.001 0.000 0.789 298 S HN 0.269 nan 8.310 nan 0.000 0.497 299 Y N 2.398 122.633 120.300 -0.108 0.000 2.702 299 Y HA 0.329 4.816 4.550 -0.105 0.000 0.336 299 Y C 1.119 176.933 175.900 -0.144 0.000 1.235 299 Y CA -0.930 57.074 58.100 -0.161 0.000 1.492 299 Y CB 0.397 38.647 38.460 -0.351 0.000 1.308 299 Y HN 0.301 nan 8.280 nan 0.000 0.589 300 S N 4.291 120.013 115.700 0.037 0.000 2.399 300 S HA 0.324 4.731 4.470 -0.105 0.000 0.198 300 S C -0.991 173.664 174.600 0.091 0.000 1.294 300 S CA -0.506 57.721 58.200 0.045 0.000 1.237 300 S CB -0.758 62.476 63.200 0.056 0.000 1.286 300 S HN 0.501 nan 8.310 nan 0.000 0.404 301 Y N 1.932 122.271 120.300 0.066 0.000 2.717 301 Y HA 0.052 4.539 4.550 -0.105 0.000 0.330 301 Y C 1.614 177.511 175.900 -0.005 0.000 1.217 301 Y CA -0.551 57.543 58.100 -0.011 0.000 1.506 301 Y CB 0.645 39.106 38.460 0.002 0.000 1.268 301 Y HN 0.256 nan 8.280 nan 0.000 0.561 302 K N 1.136 121.614 120.400 0.131 0.000 2.361 302 K HA 0.022 4.279 4.320 -0.105 0.000 0.196 302 K C 0.714 177.341 176.600 0.045 0.000 1.039 302 K CA 0.378 56.704 56.287 0.065 0.000 1.001 302 K CB -0.139 32.375 32.500 0.025 0.000 0.795 302 K HN 0.675 nan 8.250 nan 0.000 0.495 303 T N -1.243 113.330 114.554 0.032 0.000 2.929 303 T HA 0.366 4.653 4.350 -0.105 0.000 0.284 303 T C 0.784 175.500 174.700 0.028 0.000 1.014 303 T CA -0.784 61.314 62.100 -0.004 0.000 1.051 303 T CB 1.847 70.674 68.868 -0.067 0.000 1.028 303 T HN -0.235 nan 8.240 nan 0.000 0.485 304 K N 0.840 121.251 120.400 0.017 0.000 2.361 304 K HA 0.139 4.396 4.320 -0.105 0.000 0.194 304 K C 0.165 176.768 176.600 0.006 0.000 1.032 304 K CA -0.034 56.271 56.287 0.030 0.000 1.048 304 K CB -0.004 32.513 32.500 0.028 0.000 0.842 304 K HN 0.507 nan 8.250 nan 0.000 0.526 305 N N 1.971 120.655 118.700 -0.027 0.000 2.819 305 N HA 0.098 4.775 4.740 -0.105 0.000 0.284 305 N C -0.507 174.960 175.510 -0.072 0.000 1.196 305 N CA 0.340 53.364 53.050 -0.043 0.000 1.114 305 N CB -0.162 38.291 38.487 -0.056 0.000 1.437 305 N HN 0.153 nan 8.380 nan 0.000 0.518 306 I N 0.691 121.235 120.570 -0.042 0.000 2.378 306 I HA 0.264 4.371 4.170 -0.105 0.000 0.291 306 I C -0.089 176.010 176.117 -0.029 0.000 0.992 306 I CA -0.966 60.303 61.300 -0.053 0.000 1.154 306 I CB 1.957 39.961 38.000 0.006 0.000 1.315 306 I HN -0.177 nan 8.210 nan 0.000 0.448 307 V N 6.035 125.917 119.914 -0.053 0.000 2.328 307 V HA 0.254 4.311 4.120 -0.105 0.000 0.278 307 V C -0.007 176.017 176.094 -0.116 0.000 1.021 307 V CA -0.633 61.591 62.300 -0.126 0.000 0.838 307 V CB 1.131 32.843 31.823 -0.186 0.000 0.999 307 V HN 0.675 nan 8.190 nan 0.000 0.447 308 E N 4.881 125.005 120.200 -0.127 0.000 2.081 308 E HA 0.387 4.674 4.350 -0.105 0.000 0.281 308 E C -1.164 175.243 176.600 -0.321 0.000 0.986 308 E CA -0.270 56.056 56.400 -0.124 0.000 0.796 308 E CB 1.154 30.885 29.700 0.052 0.000 1.085 308 E HN 0.527 nan 8.360 nan 0.000 0.398 309 F N 3.138 122.893 119.950 -0.326 0.000 2.411 309 F HA 0.244 4.708 4.527 -0.105 0.000 0.350 309 F C 0.955 176.405 175.800 -0.583 0.000 1.114 309 F CA -0.238 57.568 58.000 -0.322 0.000 1.135 309 F CB 0.678 39.551 39.000 -0.212 0.000 1.120 309 F HN 0.384 nan 8.300 nan 0.000 0.495 310 H N 0.074 119.074 119.070 -0.116 0.000 2.894 310 H HA 0.178 4.671 4.556 -0.105 0.000 0.368 310 H C 0.786 176.017 175.328 -0.163 0.000 1.181 310 H CA -0.227 55.705 56.048 -0.194 0.000 1.146 310 H CB 2.012 31.499 29.762 -0.458 0.000 1.839 310 H HN 0.548 nan 8.280 nan 0.000 0.557 311 S N 0.115 115.772 115.700 -0.072 0.000 2.383 311 S HA -0.187 4.220 4.470 -0.105 0.000 0.229 311 S C 0.931 175.462 174.600 -0.115 0.000 1.030 311 S CA 1.856 59.904 58.200 -0.253 0.000 1.002 311 S CB -0.085 62.603 63.200 -0.853 0.000 0.829 311 S HN 0.753 nan 8.310 nan 0.000 0.467 312 D N 0.407 120.809 120.400 0.003 0.000 2.500 312 D HA 0.103 4.680 4.640 -0.105 0.000 0.217 312 D C 0.499 176.927 176.300 0.213 0.000 1.159 312 D CA -0.119 53.934 54.000 0.089 0.000 0.828 312 D CB -0.253 40.601 40.800 0.091 0.000 1.039 312 D HN 0.751 nan 8.370 nan 0.000 0.512 313 H N -2.192 116.927 119.070 0.082 0.000 2.950 313 H HA 0.466 4.959 4.556 -0.105 0.000 0.307 313 H C -1.629 173.789 175.328 0.150 0.000 1.403 313 H CA -0.900 55.215 56.048 0.111 0.000 1.145 313 H CB 0.581 30.394 29.762 0.085 0.000 1.844 313 H HN -0.229 nan 8.280 nan 0.000 0.515 314 M N 1.371 121.055 119.600 0.140 0.000 2.602 314 M HA 0.457 4.874 4.480 -0.105 0.000 0.312 314 M C -0.527 175.940 176.300 0.277 0.000 1.181 314 M CA -0.632 54.688 55.300 0.034 0.000 0.910 314 M CB 2.602 35.159 32.600 -0.071 0.000 1.723 314 M HN 0.702 nan 8.290 nan 0.000 0.459 315 K N 1.984 122.480 120.400 0.160 0.000 2.427 315 K HA 0.771 5.028 4.320 -0.105 0.000 0.252 315 K C -1.821 174.852 176.600 0.122 0.000 0.931 315 K CA -0.445 55.978 56.287 0.226 0.000 0.793 315 K CB 1.999 34.632 32.500 0.222 0.000 1.211 315 K HN 0.715 nan 8.250 nan 0.000 0.426 316 I N 5.228 125.916 120.570 0.197 0.000 2.468 316 I HA 0.351 4.459 4.170 -0.105 0.000 0.285 316 I C 0.600 176.775 176.117 0.098 0.000 1.039 316 I CA -0.820 60.545 61.300 0.108 0.000 1.074 316 I CB 1.553 39.628 38.000 0.124 0.000 1.228 316 I HN 0.831 nan 8.210 nan 0.000 0.436 317 R N 3.456 123.990 120.500 0.055 0.000 3.934 317 R HA -0.255 4.022 4.340 -0.105 0.000 0.384 317 R C 0.558 176.889 176.300 0.052 0.000 0.241 317 R CA 1.912 58.041 56.100 0.048 0.000 1.241 317 R CB -0.822 29.501 30.300 0.038 0.000 0.999 317 R HN 0.703 nan 8.270 nan 0.000 0.562 318 N N 1.318 120.037 118.700 0.032 0.000 2.336 318 N HA 0.129 4.806 4.740 -0.105 0.000 0.189 318 N C 0.002 175.501 175.510 -0.019 0.000 1.113 318 N CA 0.727 53.785 53.050 0.013 0.000 0.858 318 N CB 0.429 38.917 38.487 0.002 0.000 0.970 318 N HN 0.434 nan 8.380 nan 0.000 0.471 319 A N 1.056 123.863 122.820 -0.022 0.000 2.362 319 A HA 0.429 4.687 4.320 -0.105 0.000 0.276 319 A C 0.230 177.696 177.584 -0.198 0.000 1.153 319 A CA 0.004 51.949 52.037 -0.155 0.000 0.813 319 A CB 0.353 19.270 19.000 -0.138 0.000 1.081 319 A HN -0.026 nan 8.150 nan 0.000 0.507 320 T N 2.190 116.548 114.554 -0.326 0.000 2.859 320 T HA 0.574 4.861 4.350 -0.105 0.000 0.281 320 T C -0.870 173.544 174.700 -0.476 0.000 1.005 320 T CA 0.187 62.170 62.100 -0.194 0.000 1.025 320 T CB 0.385 69.204 68.868 -0.081 0.000 0.977 320 T HN 0.343 nan 8.240 nan 0.000 0.458 321 F N 3.029 123.023 119.950 0.074 0.000 2.453 321 F HA 0.350 4.814 4.527 -0.105 0.000 0.358 321 F C -2.359 173.495 175.800 0.090 0.000 1.129 321 F CA -2.560 55.475 58.000 0.058 0.000 1.200 321 F CB 0.754 39.775 39.000 0.034 0.000 1.431 321 F HN 0.260 nan 8.300 nan 0.000 0.503 322 P HA 0.168 nan 4.420 nan 0.000 0.265 322 P C 0.982 178.368 177.300 0.144 0.000 1.193 322 P CA 0.980 64.150 63.100 0.117 0.000 0.765 322 P CB 0.915 32.633 31.700 0.029 0.000 0.823 323 G N 1.359 110.248 108.800 0.149 0.000 2.205 323 G HA2 -0.238 3.659 3.960 -0.105 0.000 0.261 323 G HA3 -0.238 3.659 3.960 -0.105 0.000 0.261 323 G C 0.086 175.070 174.900 0.140 0.000 0.980 323 G CA -0.036 45.140 45.100 0.127 0.000 0.632 323 G HN 0.527 nan 8.290 nan 0.000 0.533 324 V N 2.325 122.338 119.914 0.165 0.000 2.387 324 V HA 0.316 4.373 4.120 -0.105 0.000 0.260 324 V C 0.734 176.891 176.094 0.104 0.000 1.054 324 V CA 0.144 62.523 62.300 0.132 0.000 0.967 324 V CB 1.001 32.889 31.823 0.107 0.000 1.036 324 V HN 0.476 nan 8.190 nan 0.000 0.481 325 Q N 4.689 124.554 119.800 0.108 0.000 2.288 325 Q HA 0.269 4.546 4.340 -0.105 0.000 0.258 325 Q C 1.346 177.356 176.000 0.018 0.000 0.957 325 Q CA -0.258 55.571 55.803 0.044 0.000 0.919 325 Q CB 1.442 30.194 28.738 0.023 0.000 1.185 325 Q HN 0.873 nan 8.270 nan 0.000 0.408 326 M N 1.242 120.842 119.600 -0.001 0.000 2.279 326 M HA -0.144 4.273 4.480 -0.105 0.000 0.264 326 M C 1.614 177.906 176.300 -0.013 0.000 1.062 326 M CA 1.543 56.885 55.300 0.070 0.000 1.099 326 M CB -0.214 32.462 32.600 0.127 0.000 1.394 326 M HN 0.372 nan 8.290 nan 0.000 0.426 327 K N 1.294 121.585 120.400 -0.182 0.000 2.020 327 K HA -0.140 4.118 4.320 -0.105 0.000 0.212 327 K C 1.296 177.758 176.600 -0.230 0.000 1.050 327 K CA 2.237 58.336 56.287 -0.314 0.000 0.929 327 K CB -0.530 31.608 32.500 -0.604 0.000 0.714 327 K HN 0.457 nan 8.250 nan 0.000 0.443 328 F N -0.203 119.769 119.950 0.036 0.000 2.293 328 F HA 0.024 4.489 4.527 -0.104 0.000 0.297 328 F C 2.174 177.993 175.800 0.031 0.000 1.089 328 F CA 0.369 58.386 58.000 0.029 0.000 1.377 328 F CB -0.764 38.251 39.000 0.026 0.000 1.051 328 F HN -0.168 nan 8.300 nan 0.000 0.511 329 V N 0.404 120.436 119.914 0.197 0.000 2.287 329 V HA -0.294 3.763 4.120 -0.105 0.000 0.248 329 V C 2.472 178.659 176.094 0.156 0.000 1.053 329 V CA 1.702 64.094 62.300 0.153 0.000 1.027 329 V CB -0.812 31.095 31.823 0.140 0.000 0.646 329 V HN 0.283 nan 8.190 nan 0.000 0.447 330 L N -0.654 120.644 121.223 0.126 0.000 2.017 330 L HA -0.252 4.025 4.340 -0.105 0.000 0.208 330 L C 2.746 179.625 176.870 0.016 0.000 1.073 330 L CA 1.755 56.605 54.840 0.017 0.000 0.745 330 L CB -0.610 41.378 42.059 -0.118 0.000 0.894 330 L HN 0.372 nan 8.230 nan 0.000 0.432 331 Q N -0.104 119.726 119.800 0.050 0.000 2.061 331 Q HA -0.246 4.031 4.340 -0.105 0.000 0.204 331 Q C 2.231 178.266 176.000 0.058 0.000 0.984 331 Q CA 1.631 57.471 55.803 0.062 0.000 0.846 331 Q CB -0.074 28.742 28.738 0.129 0.000 0.902 331 Q HN 0.467 nan 8.270 nan 0.000 0.421 332 K N 0.375 120.823 120.400 0.080 0.000 2.155 332 K HA -0.036 4.221 4.320 -0.105 0.000 0.203 332 K C 2.071 178.692 176.600 0.034 0.000 1.052 332 K CA 0.534 56.853 56.287 0.053 0.000 0.948 332 K CB -0.005 32.529 32.500 0.056 0.000 0.728 332 K HN 0.163 nan 8.250 nan 0.000 0.448 333 L N 1.114 122.362 121.223 0.042 0.000 2.127 333 L HA -0.192 4.086 4.340 -0.105 0.000 0.211 333 L C 2.081 178.952 176.870 0.001 0.000 1.089 333 L CA 1.040 55.898 54.840 0.030 0.000 0.757 333 L CB -0.350 41.742 42.059 0.056 0.000 0.899 333 L HN 0.210 nan 8.230 nan 0.000 0.434 334 L N -1.078 120.140 121.223 -0.008 0.000 2.265 334 L HA -0.192 4.085 4.340 -0.105 0.000 0.215 334 L C 2.419 179.278 176.870 -0.018 0.000 1.117 334 L CA 1.028 55.853 54.840 -0.026 0.000 0.782 334 L CB -0.917 41.125 42.059 -0.028 0.000 0.914 334 L HN 0.267 nan 8.230 nan 0.000 0.441 335 T N -1.012 113.539 114.554 -0.005 0.000 2.788 335 T HA -0.140 4.147 4.350 -0.105 0.000 0.268 335 T C 1.738 176.434 174.700 -0.006 0.000 1.044 335 T CA 2.017 64.115 62.100 -0.003 0.000 1.139 335 T CB -0.227 68.643 68.868 0.003 0.000 0.867 335 T HN 0.626 nan 8.240 nan 0.000 0.454 336 T N -0.603 113.947 114.554 -0.006 0.000 3.043 336 T HA 0.469 4.756 4.350 -0.105 0.000 0.272 336 T C 1.581 176.276 174.700 -0.009 0.000 0.990 336 T CA -0.310 61.787 62.100 -0.005 0.000 0.897 336 T CB -0.227 68.642 68.868 0.001 0.000 1.111 336 T HN 0.260 nan 8.240 nan 0.000 0.529 337 I N 0.930 121.487 120.570 -0.022 0.000 2.394 337 I HA 0.024 4.131 4.170 -0.105 0.000 0.251 337 I C 2.777 178.861 176.117 -0.055 0.000 1.136 337 I CA 1.133 62.411 61.300 -0.038 0.000 1.425 337 I CB 0.128 38.089 38.000 -0.064 0.000 1.079 337 I HN 0.299 nan 8.210 nan 0.000 0.425 338 A N 0.105 122.894 122.820 -0.052 0.000 1.902 338 A HA -0.320 3.937 4.320 -0.105 0.000 0.217 338 A C 1.980 179.556 177.584 -0.012 0.000 1.181 338 A CA 2.329 54.339 52.037 -0.046 0.000 0.623 338 A CB -0.878 18.101 19.000 -0.036 0.000 0.818 338 A HN 0.553 nan 8.150 nan 0.000 0.443 339 D N -0.490 119.908 120.400 -0.003 0.000 2.117 339 D HA -0.013 4.564 4.640 -0.105 0.000 0.197 339 D C 2.018 178.333 176.300 0.026 0.000 0.987 339 D CA 1.507 55.515 54.000 0.012 0.000 0.829 339 D CB -0.181 40.624 40.800 0.009 0.000 0.961 339 D HN 0.343 nan 8.370 nan 0.000 0.460 340 A N 0.194 123.028 122.820 0.024 0.000 1.978 340 A HA 0.035 4.292 4.320 -0.105 0.000 0.220 340 A C 2.166 179.798 177.584 0.080 0.000 1.170 340 A CA 1.880 53.943 52.037 0.044 0.000 0.636 340 A CB -0.693 18.331 19.000 0.039 0.000 0.810 340 A HN 0.335 nan 8.150 nan 0.000 0.448 341 A N -1.383 121.482 122.820 0.074 0.000 2.345 341 A HA 0.243 4.500 4.320 -0.105 0.000 0.225 341 A C 1.716 179.399 177.584 0.164 0.000 1.243 341 A CA 0.630 52.754 52.037 0.146 0.000 0.875 341 A CB -0.270 18.733 19.000 0.006 0.000 0.929 341 A HN 0.457 nan 8.150 nan 0.000 0.502 342 K N 0.015 120.476 120.400 0.102 0.000 2.152 342 K HA -0.150 4.107 4.320 -0.105 0.000 0.206 342 K C 1.631 178.294 176.600 0.106 0.000 1.048 342 K CA 1.391 57.731 56.287 0.087 0.000 0.933 342 K CB -0.224 32.307 32.500 0.052 0.000 0.721 342 K HN 0.466 nan 8.250 nan 0.000 0.447 343 G N -0.410 108.463 108.800 0.122 0.000 2.985 343 G HA2 -0.148 3.749 3.960 -0.105 0.000 0.209 343 G HA3 -0.148 3.749 3.960 -0.105 0.000 0.209 343 G C -0.067 174.920 174.900 0.144 0.000 1.165 343 G CA -0.320 44.843 45.100 0.105 0.000 0.776 343 G HN 0.259 nan 8.290 nan 0.000 0.541 344 Y N 1.972 122.321 120.300 0.083 0.000 2.436 344 Y HA 0.406 4.893 4.550 -0.104 0.000 0.336 344 Y C 0.250 176.194 175.900 0.074 0.000 1.049 344 Y CA -0.964 57.197 58.100 0.101 0.000 1.294 344 Y CB 0.464 39.066 38.460 0.235 0.000 1.179 344 Y HN -0.117 nan 8.280 nan 0.000 0.520 345 K N 9.051 129.144 120.400 -0.511 0.000 2.267 345 K HA 0.290 4.547 4.320 -0.105 0.000 0.282 345 K C -2.522 173.535 176.600 -0.905 0.000 1.078 345 K CA -1.783 54.200 56.287 -0.507 0.000 0.903 345 K CB 0.626 32.977 32.500 -0.249 0.000 1.111 345 K HN 0.496 nan 8.250 nan 0.000 0.475 346 P HA -0.062 nan 4.420 nan 0.000 0.263 346 P C -0.612 176.548 177.300 -0.233 0.000 1.195 346 P CA -0.146 62.650 63.100 -0.505 0.000 0.762 346 P CB 0.520 32.148 31.700 -0.121 0.000 0.799 347 V N 3.335 123.222 119.914 -0.045 0.000 2.607 347 V HA 0.410 4.467 4.120 -0.105 0.000 0.289 347 V C 0.823 176.954 176.094 0.061 0.000 1.053 347 V CA -0.706 61.614 62.300 0.034 0.000 0.996 347 V CB 0.978 32.869 31.823 0.113 0.000 0.995 347 V HN 0.677 nan 8.190 nan 0.000 0.476 348 A N 4.451 127.291 122.820 0.032 0.000 2.483 348 A HA 0.501 4.758 4.320 -0.105 0.000 0.238 348 A C 0.074 177.688 177.584 0.051 0.000 1.070 348 A CA -0.001 52.055 52.037 0.032 0.000 0.770 348 A CB 0.291 19.302 19.000 0.018 0.000 1.008 348 A HN 1.353 nan 8.150 nan 0.000 0.497 349 V N -0.027 119.906 119.914 0.031 0.000 2.713 349 V HA 0.678 4.735 4.120 -0.105 0.000 0.307 349 V C -2.555 173.550 176.094 0.019 0.000 1.052 349 V CA -2.311 59.999 62.300 0.016 0.000 0.967 349 V CB 0.622 32.393 31.823 -0.087 0.000 1.019 349 V HN 0.750 nan 8.190 nan 0.000 0.459 350 P HA 0.335 nan 4.420 nan 0.000 0.266 350 P C -0.051 177.253 177.300 0.008 0.000 1.195 350 P CA 0.336 63.459 63.100 0.038 0.000 0.768 350 P CB 0.317 32.062 31.700 0.074 0.000 0.838 351 A N 3.176 126.004 122.820 0.013 0.000 2.425 351 A HA 0.172 4.430 4.320 -0.105 0.000 0.242 351 A C 0.610 178.203 177.584 0.016 0.000 1.077 351 A CA -0.338 51.707 52.037 0.012 0.000 0.781 351 A CB 0.013 19.021 19.000 0.013 0.000 1.020 351 A HN 0.606 nan 8.150 nan 0.000 0.494 352 R N 0.774 121.289 120.500 0.025 0.000 2.698 352 R HA 0.104 4.381 4.340 -0.105 0.000 0.266 352 R C -0.270 176.042 176.300 0.020 0.000 1.026 352 R CA 0.281 56.401 56.100 0.033 0.000 1.102 352 R CB 0.075 30.400 30.300 0.042 0.000 0.978 352 R HN 0.747 nan 8.270 nan 0.000 0.436 353 T N 6.803 121.367 114.554 0.017 0.000 2.905 353 T HA 0.038 4.325 4.350 -0.105 0.000 0.299 353 T C -2.114 172.587 174.700 0.001 0.000 1.024 353 T CA -0.516 61.588 62.100 0.007 0.000 1.151 353 T CB 0.360 69.229 68.868 0.001 0.000 0.987 353 T HN 0.500 nan 8.240 nan 0.000 0.535 354 P HA 0.255 nan 4.420 nan 0.000 0.266 354 P C -0.446 176.845 177.300 -0.015 0.000 1.195 354 P CA -0.346 62.753 63.100 -0.001 0.000 0.768 354 P CB 0.321 32.024 31.700 0.005 0.000 0.838 355 A N 3.224 126.034 122.820 -0.017 0.000 2.507 355 A HA 0.045 4.302 4.320 -0.105 0.000 0.235 355 A C 0.510 178.072 177.584 -0.036 0.000 1.070 355 A CA -0.120 51.894 52.037 -0.037 0.000 0.768 355 A CB -0.340 18.648 19.000 -0.021 0.000 1.011 355 A HN 0.548 nan 8.150 nan 0.000 0.502 356 N N 0.557 119.207 118.700 -0.085 0.000 2.458 356 N HA 0.290 4.968 4.740 -0.105 0.000 0.258 356 N C 0.384 175.929 175.510 0.058 0.000 1.219 356 N CA 0.874 53.904 53.050 -0.033 0.000 0.902 356 N CB 0.708 39.091 38.487 -0.174 0.000 1.076 356 N HN 0.802 nan 8.380 nan 0.000 0.455 357 A N 1.550 124.427 122.820 0.094 0.000 2.425 357 A HA 0.480 4.737 4.320 -0.105 0.000 0.242 357 A C 0.476 178.143 177.584 0.138 0.000 1.077 357 A CA -0.475 51.618 52.037 0.094 0.000 0.781 357 A CB 0.062 19.106 19.000 0.074 0.000 1.020 357 A HN 0.740 nan 8.150 nan 0.000 0.494 358 A N 0.732 123.615 122.820 0.106 0.000 2.511 358 A HA 0.478 4.735 4.320 -0.105 0.000 0.242 358 A C 0.375 178.011 177.584 0.087 0.000 1.069 358 A CA 0.553 52.655 52.037 0.109 0.000 0.763 358 A CB -0.634 18.411 19.000 0.075 0.000 1.001 358 A HN 2.168 nan 8.150 nan 0.000 0.498 359 V N 0.083 120.044 119.914 0.077 0.000 3.078 359 V HA 0.753 4.810 4.120 -0.105 0.000 0.311 359 V C -2.854 173.231 176.094 -0.015 0.000 1.138 359 V CA -2.388 59.920 62.300 0.013 0.000 1.007 359 V CB 0.963 32.763 31.823 -0.039 0.000 1.045 359 V HN 0.727 nan 8.190 nan 0.000 0.432 360 P HA 0.301 nan 4.420 nan 0.000 0.267 360 P C 0.932 178.196 177.300 -0.059 0.000 1.200 360 P CA 0.501 63.580 63.100 -0.036 0.000 0.772 360 P CB 0.757 32.434 31.700 -0.039 0.000 0.855 361 A N 2.096 124.893 122.820 -0.038 0.000 1.978 361 A HA -0.192 4.065 4.320 -0.105 0.000 0.220 361 A C 1.996 179.537 177.584 -0.071 0.000 1.170 361 A CA 2.116 54.128 52.037 -0.043 0.000 0.636 361 A CB -1.424 17.567 19.000 -0.016 0.000 0.810 361 A HN 0.626 nan 8.150 nan 0.000 0.448 362 S N -1.228 114.431 115.700 -0.067 0.000 2.607 362 S HA 0.025 4.433 4.470 -0.105 0.000 0.224 362 S C 0.950 175.488 174.600 -0.104 0.000 0.969 362 S CA 0.771 58.929 58.200 -0.070 0.000 0.927 362 S CB -1.078 62.093 63.200 -0.049 0.000 0.772 362 S HN 0.484 nan 8.310 nan 0.000 0.533 363 T N 4.616 119.081 114.554 -0.150 0.000 2.831 363 T HA 0.218 4.505 4.350 -0.105 0.000 0.291 363 T C -2.717 171.843 174.700 -0.234 0.000 0.981 363 T CA -1.524 60.456 62.100 -0.200 0.000 1.174 363 T CB -0.053 68.646 68.868 -0.282 0.000 0.929 363 T HN 0.149 nan 8.240 nan 0.000 0.532 364 P HA 0.112 nan 4.420 nan 0.000 0.266 364 P C -0.155 177.011 177.300 -0.224 0.000 1.195 364 P CA -0.201 62.807 63.100 -0.154 0.000 0.768 364 P CB 0.358 32.000 31.700 -0.097 0.000 0.838 365 L N 3.649 124.755 121.223 -0.195 0.000 2.453 365 L HA 0.116 4.394 4.340 -0.105 0.000 0.272 365 L C 1.009 177.798 176.870 -0.135 0.000 1.182 365 L CA 0.514 55.224 54.840 -0.217 0.000 0.858 365 L CB 0.073 42.064 42.059 -0.112 0.000 1.120 365 L HN 0.253 nan 8.230 nan 0.000 0.474 366 K N 2.825 123.156 120.400 -0.116 0.000 2.385 366 K HA 0.260 4.517 4.320 -0.105 0.000 0.248 366 K C 0.332 176.914 176.600 -0.031 0.000 0.955 366 K CA -0.828 55.436 56.287 -0.037 0.000 0.816 366 K CB 2.011 34.508 32.500 -0.005 0.000 1.250 366 K HN 0.476 nan 8.250 nan 0.000 0.434 367 Q N 1.053 120.846 119.800 -0.011 0.000 2.030 367 Q HA -0.235 4.042 4.340 -0.105 0.000 0.204 367 Q C 1.604 177.615 176.000 0.018 0.000 0.986 367 Q CA 1.868 57.655 55.803 -0.027 0.000 0.843 367 Q CB 0.160 29.015 28.738 0.196 0.000 0.904 367 Q HN 0.672 nan 8.270 nan 0.000 0.420 368 E N -0.139 120.135 120.200 0.124 0.000 2.077 368 E HA -0.213 4.074 4.350 -0.105 0.000 0.193 368 E C 1.755 178.397 176.600 0.069 0.000 0.989 368 E CA 1.094 57.581 56.400 0.145 0.000 0.800 368 E CB -0.242 29.526 29.700 0.113 0.000 0.746 368 E HN 0.394 nan 8.360 nan 0.000 0.452 369 W N 1.103 122.324 121.300 -0.132 0.000 2.335 369 W HA -0.248 4.349 4.660 -0.105 0.000 0.311 369 W C 2.338 178.654 176.519 -0.339 0.000 1.213 369 W CA 2.329 59.559 57.345 -0.191 0.000 1.274 369 W CB -0.266 29.078 29.460 -0.192 0.000 1.148 369 W HN 0.103 nan 8.180 nan 0.000 0.498 370 M N -0.646 118.805 119.600 -0.248 0.000 2.086 370 M HA -0.214 4.203 4.480 -0.105 0.000 0.261 370 M C 1.898 177.700 176.300 -0.830 0.000 1.067 370 M CA 2.563 57.384 55.300 -0.798 0.000 1.116 370 M CB -0.759 31.261 32.600 -0.968 0.000 1.348 370 M HN 0.177 nan 8.290 nan 0.000 0.407 371 W N 0.176 121.278 121.300 -0.330 0.000 2.374 371 W HA -0.150 4.446 4.660 -0.106 0.000 0.288 371 W C 2.028 178.387 176.519 -0.268 0.000 1.218 371 W CA 0.767 57.941 57.345 -0.285 0.000 1.245 371 W CB -0.692 28.651 29.460 -0.196 0.000 1.126 371 W HN 0.354 nan 8.180 nan 0.000 0.545 372 N N 0.257 118.877 118.700 -0.134 0.000 2.457 372 N HA -0.145 4.532 4.740 -0.105 0.000 0.180 372 N C 1.602 176.914 175.510 -0.330 0.000 1.050 372 N CA 1.035 53.969 53.050 -0.193 0.000 0.906 372 N CB -0.094 38.273 38.487 -0.199 0.000 0.968 372 N HN 0.074 nan 8.380 nan 0.000 0.445 373 Q N -0.473 118.981 119.800 -0.578 0.000 2.302 373 Q HA 0.163 4.440 4.340 -0.105 0.000 0.202 373 Q C 1.626 177.529 176.000 -0.162 0.000 0.936 373 Q CA 0.333 55.782 55.803 -0.589 0.000 0.886 373 Q CB -0.197 27.765 28.738 -1.294 0.000 0.986 373 Q HN 0.325 nan 8.270 nan 0.000 0.487 374 L N -0.131 121.031 121.223 -0.102 0.000 2.127 374 L HA -0.014 4.263 4.340 -0.105 0.000 0.211 374 L C 1.835 178.834 176.870 0.214 0.000 1.089 374 L CA 2.279 57.224 54.840 0.175 0.000 0.757 374 L CB -0.983 41.125 42.059 0.081 0.000 0.899 374 L HN 0.299 nan 8.230 nan 0.000 0.434 375 G N -0.822 108.048 108.800 0.117 0.000 2.462 375 G HA2 -0.307 3.590 3.960 -0.105 0.000 0.220 375 G HA3 -0.307 3.590 3.960 -0.105 0.000 0.220 375 G C 1.378 176.342 174.900 0.107 0.000 1.121 375 G CA 0.812 45.983 45.100 0.117 0.000 0.758 375 G HN 0.484 nan 8.290 nan 0.000 0.559 376 N N 0.021 118.794 118.700 0.121 0.000 2.244 376 N HA -0.083 4.594 4.740 -0.105 0.000 0.183 376 N C 1.611 177.231 175.510 0.183 0.000 1.016 376 N CA 0.715 53.843 53.050 0.130 0.000 0.866 376 N CB -0.386 38.182 38.487 0.136 0.000 0.980 376 N HN 0.424 nan 8.380 nan 0.000 0.430 377 F N 1.541 121.545 119.950 0.091 0.000 2.270 377 F HA 0.218 4.682 4.527 -0.106 0.000 0.295 377 F C 0.644 176.464 175.800 0.033 0.000 1.087 377 F CA -0.028 58.019 58.000 0.078 0.000 1.365 377 F CB -0.201 38.867 39.000 0.113 0.000 1.056 377 F HN -0.180 nan 8.300 nan 0.000 0.506 378 L N 2.171 123.295 121.223 -0.166 0.000 2.483 378 L HA 0.125 4.402 4.340 -0.105 0.000 0.275 378 L C 0.061 176.778 176.870 -0.256 0.000 1.220 378 L CA 0.058 54.714 54.840 -0.306 0.000 0.833 378 L CB 0.347 42.348 42.059 -0.097 0.000 1.102 378 L HN 0.284 nan 8.230 nan 0.000 0.490 379 Q N 0.741 120.378 119.800 -0.272 0.000 2.495 379 Q HA 0.418 4.696 4.340 -0.105 0.000 0.287 379 Q C -1.212 174.705 176.000 -0.138 0.000 1.078 379 Q CA -1.032 54.665 55.803 -0.177 0.000 0.793 379 Q CB 1.823 30.451 28.738 -0.183 0.000 1.459 379 Q HN 0.465 nan 8.270 nan 0.000 0.422 380 E N -0.111 120.034 120.200 -0.092 0.000 2.452 380 E HA 0.159 4.446 4.350 -0.105 0.000 0.261 380 E C 0.468 177.024 176.600 -0.073 0.000 0.987 380 E CA 1.488 57.845 56.400 -0.072 0.000 0.926 380 E CB 0.271 29.943 29.700 -0.047 0.000 0.934 380 E HN 0.952 nan 8.360 nan 0.000 0.452 381 G N 3.225 111.987 108.800 -0.064 0.000 2.217 381 G HA2 -0.224 3.673 3.960 -0.105 0.000 0.246 381 G HA3 -0.224 3.673 3.960 -0.105 0.000 0.246 381 G C -0.013 174.851 174.900 -0.061 0.000 0.990 381 G CA 0.023 45.094 45.100 -0.049 0.000 0.627 381 G HN 0.574 nan 8.290 nan 0.000 0.522 382 D N 0.343 120.681 120.400 -0.105 0.000 2.423 382 D HA 0.404 4.981 4.640 -0.105 0.000 0.238 382 D C 0.644 176.893 176.300 -0.085 0.000 1.142 382 D CA 0.251 54.182 54.000 -0.115 0.000 0.884 382 D CB 1.540 42.225 40.800 -0.191 0.000 1.199 382 D HN 0.204 nan 8.370 nan 0.000 0.438 383 V N 2.515 122.407 119.914 -0.036 0.000 2.370 383 V HA 0.275 4.333 4.120 -0.105 0.000 0.279 383 V C 0.179 176.279 176.094 0.011 0.000 1.029 383 V CA -0.664 61.643 62.300 0.012 0.000 0.870 383 V CB 1.677 33.512 31.823 0.020 0.000 0.984 383 V HN 0.208 nan 8.190 nan 0.000 0.451 384 V N 6.931 126.833 119.914 -0.020 0.000 2.407 384 V HA 0.524 4.581 4.120 -0.105 0.000 0.291 384 V C -0.254 175.920 176.094 0.134 0.000 1.018 384 V CA -0.332 61.981 62.300 0.022 0.000 0.842 384 V CB 1.604 33.302 31.823 -0.209 0.000 0.996 384 V HN 0.683 nan 8.190 nan 0.000 0.426 385 I N 4.048 124.745 120.570 0.212 0.000 2.406 385 I HA 0.821 4.929 4.170 -0.105 0.000 0.290 385 I C 0.116 176.399 176.117 0.277 0.000 0.999 385 I CA -0.625 60.802 61.300 0.212 0.000 1.124 385 I CB 1.986 40.074 38.000 0.146 0.000 1.289 385 I HN 0.648 nan 8.210 nan 0.000 0.441 386 A N 4.670 127.633 122.820 0.238 0.000 2.343 386 A HA 0.635 4.892 4.320 -0.105 0.000 0.308 386 A C -0.705 176.996 177.584 0.194 0.000 1.092 386 A CA -0.546 51.632 52.037 0.236 0.000 0.751 386 A CB 1.509 20.579 19.000 0.117 0.000 1.203 386 A HN 0.666 nan 8.150 nan 0.000 0.452 387 E N 1.372 121.702 120.200 0.216 0.000 2.343 387 E HA 0.420 4.707 4.350 -0.105 0.000 0.269 387 E C 0.103 176.793 176.600 0.150 0.000 1.047 387 E CA 0.155 56.667 56.400 0.187 0.000 0.874 387 E CB 0.602 30.410 29.700 0.180 0.000 1.033 387 E HN 0.573 nan 8.360 nan 0.000 0.409 388 T N 2.953 117.589 114.554 0.136 0.000 2.891 388 T HA 0.433 4.720 4.350 -0.105 0.000 0.296 388 T C 0.332 175.118 174.700 0.143 0.000 1.025 388 T CA 1.006 63.184 62.100 0.130 0.000 1.149 388 T CB -0.157 68.783 68.868 0.120 0.000 1.007 388 T HN 0.762 nan 8.240 nan 0.000 0.528 389 G N 2.555 111.465 108.800 0.184 0.000 2.298 389 G HA2 -0.035 3.862 3.960 -0.105 0.000 0.309 389 G HA3 -0.035 3.862 3.960 -0.105 0.000 0.309 389 G C 0.916 175.938 174.900 0.203 0.000 1.279 389 G CA 0.362 45.557 45.100 0.158 0.000 1.042 389 G HN 0.878 nan 8.290 nan 0.000 0.480 390 T N -1.628 113.026 114.554 0.167 0.000 2.803 390 T HA -0.081 4.206 4.350 -0.105 0.000 0.269 390 T C 2.394 177.197 174.700 0.171 0.000 1.052 390 T CA 2.852 65.061 62.100 0.183 0.000 1.136 390 T CB -0.498 68.508 68.868 0.231 0.000 0.864 390 T HN 0.877 nan 8.240 nan 0.000 0.467 391 S N 2.014 117.848 115.700 0.224 0.000 2.359 391 S HA 0.050 4.458 4.470 -0.105 0.000 0.224 391 S C 2.670 177.126 174.600 -0.240 0.000 1.035 391 S CA 1.134 59.404 58.200 0.116 0.000 1.018 391 S CB -0.959 62.465 63.200 0.373 0.000 0.876 391 S HN 0.806 nan 8.310 nan 0.000 0.448 392 A N 0.531 123.306 122.820 -0.075 0.000 1.933 392 A HA -0.026 4.232 4.320 -0.105 0.000 0.218 392 A C 1.860 179.204 177.584 -0.401 0.000 1.175 392 A CA 1.314 53.228 52.037 -0.205 0.000 0.628 392 A CB -0.811 18.089 19.000 -0.166 0.000 0.814 392 A HN 0.489 nan 8.150 nan 0.000 0.444 393 F N -0.052 119.709 119.950 -0.315 0.000 2.206 393 F HA 0.062 4.526 4.527 -0.105 0.000 0.298 393 F C 2.609 178.102 175.800 -0.513 0.000 1.090 393 F CA 1.017 58.812 58.000 -0.341 0.000 1.323 393 F CB -0.532 38.304 39.000 -0.274 0.000 1.028 393 F HN 0.295 nan 8.300 nan 0.000 0.492 394 G N -0.239 108.134 108.800 -0.711 0.000 2.403 394 G HA2 -0.225 3.672 3.960 -0.105 0.000 0.216 394 G HA3 -0.225 3.672 3.960 -0.105 0.000 0.216 394 G C 1.589 175.614 174.900 -1.459 0.000 1.154 394 G CA 0.535 44.695 45.100 -1.567 0.000 0.784 394 G HN 0.284 nan 8.290 nan 0.000 0.538 395 I N 1.536 121.370 120.570 -1.227 0.000 2.567 395 I HA -0.106 4.001 4.170 -0.105 0.000 0.257 395 I C 1.949 177.839 176.117 -0.377 0.000 1.184 395 I CA 0.646 61.575 61.300 -0.619 0.000 1.451 395 I CB -0.182 37.620 38.000 -0.330 0.000 1.089 395 I HN 0.002 nan 8.210 nan 0.000 0.441 396 N N 0.369 118.839 118.700 -0.382 0.000 2.272 396 N HA -0.211 4.466 4.740 -0.105 0.000 0.185 396 N C 1.554 176.933 175.510 -0.219 0.000 1.014 396 N CA 1.009 53.892 53.050 -0.279 0.000 0.870 396 N CB -0.203 38.147 38.487 -0.228 0.000 0.975 396 N HN 0.479 nan 8.380 nan 0.000 0.433 397 Q N -0.661 119.020 119.800 -0.199 0.000 2.360 397 Q HA 0.184 4.461 4.340 -0.105 0.000 0.202 397 Q C -0.206 175.763 176.000 -0.052 0.000 0.915 397 Q CA 0.260 56.008 55.803 -0.091 0.000 0.943 397 Q CB 0.464 29.185 28.738 -0.028 0.000 1.064 397 Q HN 0.090 nan 8.270 nan 0.000 0.511 398 T N 0.861 115.367 114.554 -0.081 0.000 2.817 398 T HA 0.269 4.556 4.350 -0.105 0.000 0.293 398 T C -0.067 174.569 174.700 -0.106 0.000 0.964 398 T CA -0.269 61.827 62.100 -0.007 0.000 1.085 398 T CB 1.231 70.179 68.868 0.133 0.000 0.921 398 T HN -0.043 nan 8.240 nan 0.000 0.502 399 T N 4.821 119.368 114.554 -0.012 0.000 2.780 399 T HA 0.386 4.673 4.350 -0.105 0.000 0.294 399 T C -0.230 174.557 174.700 0.145 0.000 0.949 399 T CA -0.321 61.768 62.100 -0.018 0.000 1.074 399 T CB -0.092 68.785 68.868 0.014 0.000 0.910 399 T HN 0.237 nan 8.240 nan 0.000 0.501 400 F N 4.226 124.129 119.950 -0.078 0.000 2.379 400 F HA 0.424 4.889 4.527 -0.104 0.000 0.332 400 F C -1.796 173.944 175.800 -0.101 0.000 1.096 400 F CA -3.314 54.636 58.000 -0.085 0.000 1.105 400 F CB 0.187 39.123 39.000 -0.107 0.000 1.189 400 F HN 0.321 nan 8.300 nan 0.000 0.515 401 P HA 0.035 nan 4.420 nan 0.000 0.271 401 P C -0.327 176.972 177.300 -0.001 0.000 1.244 401 P CA -0.306 62.800 63.100 0.011 0.000 0.793 401 P CB 0.470 32.150 31.700 -0.034 0.000 0.984 402 N N 1.595 120.282 118.700 -0.022 0.000 2.344 402 N HA -0.058 4.620 4.740 -0.105 0.000 0.236 402 N C 0.627 176.120 175.510 -0.029 0.000 1.279 402 N CA 0.517 53.551 53.050 -0.027 0.000 0.882 402 N CB -0.843 37.631 38.487 -0.021 0.000 1.110 402 N HN 0.508 nan 8.380 nan 0.000 0.436 403 N N -0.819 117.866 118.700 -0.025 0.000 2.740 403 N HA -0.190 4.487 4.740 -0.105 0.000 0.248 403 N C -1.412 174.078 175.510 -0.034 0.000 1.062 403 N CA 0.719 53.758 53.050 -0.019 0.000 0.704 403 N CB -1.169 37.309 38.487 -0.015 0.000 0.968 403 N HN 0.476 nan 8.380 nan 0.000 0.547 404 T N 1.519 116.039 114.554 -0.057 0.000 2.794 404 T HA 0.245 4.532 4.350 -0.105 0.000 0.280 404 T C -0.518 174.120 174.700 -0.104 0.000 0.987 404 T CA -0.310 61.701 62.100 -0.148 0.000 0.993 404 T CB 0.800 69.454 68.868 -0.356 0.000 0.939 404 T HN 0.220 nan 8.240 nan 0.000 0.449 405 Y N 2.432 122.641 120.300 -0.152 0.000 2.454 405 Y HA 0.515 5.005 4.550 -0.100 0.000 0.345 405 Y C 0.690 176.536 175.900 -0.090 0.000 0.970 405 Y CA -0.548 57.505 58.100 -0.078 0.000 1.204 405 Y CB 0.478 38.907 38.460 -0.051 0.000 1.122 405 Y HN 0.791 nan 8.280 nan 0.000 0.514 406 G N 6.510 115.241 108.800 -0.115 0.000 2.377 406 G HA2 0.519 4.416 3.960 -0.105 0.000 0.299 406 G HA3 0.519 4.416 3.960 -0.105 0.000 0.299 406 G C -1.034 173.968 174.900 0.169 0.000 1.150 406 G CA -0.614 44.535 45.100 0.081 0.000 0.847 406 G HN 0.692 nan 8.290 nan 0.000 0.501 407 I N 1.405 122.118 120.570 0.238 0.000 2.410 407 I HA 0.386 4.493 4.170 -0.105 0.000 0.286 407 I C -0.196 176.059 176.117 0.229 0.000 1.009 407 I CA -0.473 60.990 61.300 0.271 0.000 1.111 407 I CB 2.090 40.270 38.000 0.301 0.000 1.262 407 I HN 0.446 nan 8.210 nan 0.000 0.443 408 S N 5.449 121.258 115.700 0.182 0.000 2.668 408 S HA 0.214 4.621 4.470 -0.105 0.000 0.277 408 S C -0.578 174.074 174.600 0.088 0.000 1.170 408 S CA -0.539 57.740 58.200 0.130 0.000 0.994 408 S CB 1.537 64.759 63.200 0.036 0.000 1.051 408 S HN 0.672 nan 8.310 nan 0.000 0.484 409 Q N 4.700 124.546 119.800 0.076 0.000 3.184 409 Q HA 0.206 4.483 4.340 -0.105 0.000 0.288 409 Q C 0.847 176.849 176.000 0.005 0.000 1.412 409 Q CA -0.208 55.567 55.803 -0.046 0.000 0.991 409 Q CB -0.132 28.423 28.738 -0.304 0.000 1.688 409 Q HN 0.751 nan 8.270 nan 0.000 0.554 410 V N 1.825 121.746 119.914 0.012 0.000 2.343 410 V HA -0.266 3.791 4.120 -0.105 0.000 0.247 410 V C 1.819 177.942 176.094 0.048 0.000 1.051 410 V CA 1.477 63.791 62.300 0.023 0.000 1.036 410 V CB -0.382 31.428 31.823 -0.022 0.000 0.654 410 V HN 0.584 nan 8.190 nan 0.000 0.451 411 L N -0.712 120.538 121.223 0.045 0.000 2.034 411 L HA -0.044 4.234 4.340 -0.105 0.000 0.203 411 L C 2.151 179.084 176.870 0.106 0.000 1.074 411 L CA 1.981 56.854 54.840 0.055 0.000 0.748 411 L CB -0.798 41.322 42.059 0.101 0.000 0.905 411 L HN 0.461 nan 8.230 nan 0.000 0.439 412 W N 0.821 122.075 121.300 -0.077 0.000 2.379 412 W HA 0.001 4.597 4.660 -0.107 0.000 0.307 412 W C 1.266 177.747 176.519 -0.064 0.000 1.200 412 W CA 1.264 58.566 57.345 -0.073 0.000 1.297 412 W CB -0.075 29.325 29.460 -0.100 0.000 1.140 412 W HN 0.452 nan 8.180 nan 0.000 0.507 413 G N 1.558 110.335 108.800 -0.038 0.000 2.246 413 G HA2 -0.292 3.605 3.960 -0.105 0.000 0.273 413 G HA3 -0.292 3.605 3.960 -0.105 0.000 0.273 413 G C -0.083 174.722 174.900 -0.160 0.000 1.055 413 G CA 0.530 45.587 45.100 -0.072 0.000 0.851 413 G HN 0.305 nan 8.290 nan 0.000 0.500 414 S N 0.116 115.724 115.700 -0.154 0.000 2.400 414 S HA 0.562 4.970 4.470 -0.105 0.000 0.295 414 S C 1.104 175.715 174.600 0.019 0.000 1.113 414 S CA -0.396 57.755 58.200 -0.082 0.000 1.064 414 S CB -0.222 63.055 63.200 0.127 0.000 0.990 414 S HN 1.151 nan 8.310 nan 0.000 0.502 415 I N 2.844 123.422 120.570 0.014 0.000 2.752 415 I HA 0.564 4.672 4.170 -0.105 0.000 0.287 415 I C 1.328 177.488 176.117 0.072 0.000 1.188 415 I CA 0.565 61.891 61.300 0.043 0.000 1.427 415 I CB 0.085 38.089 38.000 0.007 0.000 1.365 415 I HN 0.786 nan 8.210 nan 0.000 0.585 416 G N 4.493 113.331 108.800 0.063 0.000 2.284 416 G HA2 -0.376 3.521 3.960 -0.105 0.000 0.230 416 G HA3 -0.376 3.521 3.960 -0.105 0.000 0.230 416 G C 0.564 175.380 174.900 -0.141 0.000 1.021 416 G CA 0.521 45.662 45.100 0.069 0.000 0.619 416 G HN 0.923 nan 8.290 nan 0.000 0.510 417 F N 3.155 122.721 119.950 -0.640 0.000 2.085 417 F HA -0.215 4.249 4.527 -0.106 0.000 0.299 417 F C 2.808 178.350 175.800 -0.431 0.000 1.096 417 F CA 3.604 60.928 58.000 -1.128 0.000 1.227 417 F CB -0.705 37.919 39.000 -0.627 0.000 0.983 417 F HN 0.498 nan 8.300 nan 0.000 0.482 418 T N -3.362 110.988 114.554 -0.341 0.000 2.915 418 T HA -0.120 4.167 4.350 -0.105 0.000 0.269 418 T C 1.801 176.366 174.700 -0.226 0.000 1.071 418 T CA 1.514 63.401 62.100 -0.355 0.000 1.132 418 T CB -1.123 67.721 68.868 -0.039 0.000 0.878 418 T HN 0.368 nan 8.240 nan 0.000 0.479 419 T N 1.487 115.977 114.554 -0.108 0.000 2.746 419 T HA 0.069 4.356 4.350 -0.105 0.000 0.267 419 T C 2.293 176.964 174.700 -0.048 0.000 1.039 419 T CA 1.287 63.374 62.100 -0.021 0.000 1.142 419 T CB -0.999 67.908 68.868 0.065 0.000 0.866 419 T HN 0.595 nan 8.240 nan 0.000 0.444 420 G N 1.065 109.834 108.800 -0.052 0.000 2.394 420 G HA2 0.051 3.948 3.960 -0.105 0.000 0.215 420 G HA3 0.051 3.948 3.960 -0.105 0.000 0.215 420 G C 1.861 176.663 174.900 -0.163 0.000 1.165 420 G CA 0.729 45.819 45.100 -0.017 0.000 0.784 420 G HN 0.570 nan 8.290 nan 0.000 0.535 421 A N 0.365 122.936 122.820 -0.415 0.000 1.978 421 A HA -0.029 4.228 4.320 -0.105 0.000 0.220 421 A C 2.496 179.950 177.584 -0.216 0.000 1.170 421 A CA 2.427 54.188 52.037 -0.460 0.000 0.636 421 A CB -0.886 17.517 19.000 -0.994 0.000 0.810 421 A HN 0.294 nan 8.150 nan 0.000 0.448 422 T N -0.021 114.435 114.554 -0.164 0.000 2.746 422 T HA -0.130 4.157 4.350 -0.105 0.000 0.267 422 T C 1.836 176.509 174.700 -0.045 0.000 1.039 422 T CA 1.486 63.547 62.100 -0.065 0.000 1.142 422 T CB -0.365 68.488 68.868 -0.025 0.000 0.866 422 T HN 0.375 nan 8.240 nan 0.000 0.444 423 L N 1.288 122.486 121.223 -0.042 0.000 1.989 423 L HA 0.047 4.325 4.340 -0.105 0.000 0.211 423 L C 2.567 179.498 176.870 0.101 0.000 1.071 423 L CA 2.194 57.020 54.840 -0.024 0.000 0.749 423 L CB -1.119 40.970 42.059 0.050 0.000 0.890 423 L HN 0.280 nan 8.230 nan 0.000 0.431 424 G N -1.258 107.609 108.800 0.112 0.000 2.418 424 G HA2 -0.231 3.666 3.960 -0.105 0.000 0.217 424 G HA3 -0.231 3.666 3.960 -0.105 0.000 0.217 424 G C 1.602 176.668 174.900 0.277 0.000 1.158 424 G CA 0.761 46.012 45.100 0.252 0.000 0.771 424 G HN 0.652 nan 8.290 nan 0.000 0.545 425 A N 1.127 123.989 122.820 0.069 0.000 1.933 425 A HA 0.251 4.508 4.320 -0.105 0.000 0.218 425 A C 2.783 180.377 177.584 0.017 0.000 1.175 425 A CA 2.252 54.288 52.037 -0.002 0.000 0.628 425 A CB -0.690 18.285 19.000 -0.041 0.000 0.814 425 A HN 0.761 nan 8.150 nan 0.000 0.444 426 A N -1.286 121.543 122.820 0.015 0.000 1.930 426 A HA 0.071 4.328 4.320 -0.105 0.000 0.217 426 A C 1.910 179.496 177.584 0.004 0.000 1.175 426 A CA 1.378 53.394 52.037 -0.034 0.000 0.627 426 A CB -0.669 18.262 19.000 -0.117 0.000 0.815 426 A HN 0.423 nan 8.150 nan 0.000 0.443 427 F N 0.294 120.297 119.950 0.089 0.000 2.102 427 F HA -0.103 4.355 4.527 -0.115 0.000 0.298 427 F C 2.811 178.669 175.800 0.096 0.000 1.105 427 F CA 0.999 59.056 58.000 0.095 0.000 1.239 427 F CB -0.714 38.396 39.000 0.184 0.000 0.991 427 F HN 0.258 nan 8.300 nan 0.000 0.474 428 A N -0.189 122.777 122.820 0.243 0.000 1.898 428 A HA -0.044 4.213 4.320 -0.105 0.000 0.216 428 A C 2.411 179.946 177.584 -0.082 0.000 1.181 428 A CA 1.747 53.694 52.037 -0.150 0.000 0.620 428 A CB -1.355 17.331 19.000 -0.523 0.000 0.819 428 A HN 0.303 nan 8.150 nan 0.000 0.442 429 A N -0.357 122.435 122.820 -0.047 0.000 1.933 429 A HA -0.207 4.050 4.320 -0.105 0.000 0.218 429 A C 2.042 179.622 177.584 -0.007 0.000 1.175 429 A CA 1.837 53.849 52.037 -0.041 0.000 0.628 429 A CB -0.560 18.421 19.000 -0.032 0.000 0.814 429 A HN 0.684 nan 8.150 nan 0.000 0.444 430 E N -0.074 120.141 120.200 0.025 0.000 2.110 430 E HA -0.237 4.050 4.350 -0.105 0.000 0.193 430 E C 1.833 178.457 176.600 0.040 0.000 0.988 430 E CA 1.456 57.880 56.400 0.040 0.000 0.804 430 E CB -0.133 29.607 29.700 0.067 0.000 0.745 430 E HN 0.770 nan 8.360 nan 0.000 0.458 431 E N 0.060 120.287 120.200 0.045 0.000 2.150 431 E HA -0.137 4.150 4.350 -0.105 0.000 0.193 431 E C 2.118 178.719 176.600 0.002 0.000 0.985 431 E CA 0.953 57.371 56.400 0.030 0.000 0.814 431 E CB 0.046 29.770 29.700 0.040 0.000 0.752 431 E HN 0.377 nan 8.360 nan 0.000 0.466 432 I N 0.327 120.886 120.570 -0.019 0.000 2.235 432 I HA -0.083 4.024 4.170 -0.105 0.000 0.241 432 I C 0.552 176.662 176.117 -0.012 0.000 1.085 432 I CA 0.649 61.933 61.300 -0.026 0.000 1.378 432 I CB 0.452 38.422 38.000 -0.049 0.000 1.076 432 I HN -0.015 nan 8.210 nan 0.000 0.415 433 D N -1.007 119.388 120.400 -0.008 0.000 2.484 433 D HA 0.133 4.710 4.640 -0.105 0.000 0.206 433 D C -2.276 174.026 176.300 0.002 0.000 1.322 433 D CA -1.349 52.649 54.000 -0.003 0.000 0.913 433 D CB 1.469 42.265 40.800 -0.008 0.000 1.559 433 D HN -0.235 nan 8.370 nan 0.000 0.565 434 P HA -0.075 nan 4.420 nan 0.000 0.223 434 P C 0.715 178.021 177.300 0.011 0.000 1.144 434 P CA 1.031 64.139 63.100 0.014 0.000 0.783 434 P CB 0.320 32.031 31.700 0.019 0.000 0.771 435 K N -0.865 119.538 120.400 0.006 0.000 2.418 435 K HA 0.027 4.284 4.320 -0.105 0.000 0.195 435 K C 0.512 177.113 176.600 0.001 0.000 1.035 435 K CA 0.291 56.581 56.287 0.004 0.000 1.003 435 K CB -0.002 32.497 32.500 -0.000 0.000 0.793 435 K HN 0.193 nan 8.250 nan 0.000 0.494 436 K N 1.907 122.306 120.400 -0.002 0.000 2.379 436 K HA 0.097 4.354 4.320 -0.105 0.000 0.284 436 K C -0.215 176.391 176.600 0.011 0.000 1.044 436 K CA 0.135 56.417 56.287 -0.009 0.000 0.974 436 K CB 0.716 33.206 32.500 -0.016 0.000 0.962 436 K HN 0.040 nan 8.250 nan 0.000 0.474 437 R N 1.464 121.970 120.500 0.010 0.000 2.457 437 R HA 0.368 4.645 4.340 -0.105 0.000 0.284 437 R C -0.582 175.759 176.300 0.068 0.000 1.024 437 R CA -0.802 55.342 56.100 0.072 0.000 1.025 437 R CB 1.120 31.446 30.300 0.043 0.000 1.063 437 R HN 0.221 nan 8.270 nan 0.000 0.493 438 V N 4.418 124.418 119.914 0.144 0.000 2.444 438 V HA 0.409 4.466 4.120 -0.105 0.000 0.294 438 V C -0.298 175.941 176.094 0.241 0.000 1.022 438 V CA -0.601 61.776 62.300 0.129 0.000 0.850 438 V CB 1.518 33.386 31.823 0.075 0.000 0.992 438 V HN 0.598 nan 8.190 nan 0.000 0.426 439 I N 5.941 126.645 120.570 0.223 0.000 2.418 439 I HA 0.476 4.584 4.170 -0.105 0.000 0.287 439 I C -0.861 175.453 176.117 0.329 0.000 1.008 439 I CA -0.609 60.895 61.300 0.339 0.000 1.104 439 I CB 1.883 40.083 38.000 0.334 0.000 1.264 439 I HN 0.430 nan 8.210 nan 0.000 0.438 440 L N 7.286 128.699 121.223 0.316 0.000 2.322 440 L HA 0.612 4.889 4.340 -0.105 0.000 0.281 440 L C -1.608 175.372 176.870 0.184 0.000 1.014 440 L CA 0.037 55.033 54.840 0.259 0.000 0.815 440 L CB 1.074 43.232 42.059 0.164 0.000 1.247 440 L HN 0.271 nan 8.230 nan 0.000 0.421 441 F N 6.477 126.613 119.950 0.310 0.000 2.375 441 F HA 0.569 5.033 4.527 -0.105 0.000 0.361 441 F C -0.066 175.898 175.800 0.273 0.000 1.117 441 F CA -0.283 57.924 58.000 0.345 0.000 1.037 441 F CB 1.420 40.683 39.000 0.437 0.000 1.192 441 F HN 0.371 nan 8.300 nan 0.000 0.452 442 I N 2.205 122.959 120.570 0.307 0.000 2.647 442 I HA 0.699 4.806 4.170 -0.105 0.000 0.295 442 I C 0.163 176.396 176.117 0.193 0.000 1.078 442 I CA -0.542 60.891 61.300 0.222 0.000 1.048 442 I CB 1.596 39.681 38.000 0.143 0.000 1.239 442 I HN 0.591 nan 8.210 nan 0.000 0.421 443 G N 3.829 112.737 108.800 0.180 0.000 2.569 443 G HA2 0.081 3.979 3.960 -0.105 0.000 0.249 443 G HA3 0.081 3.979 3.960 -0.105 0.000 0.249 443 G C 0.663 175.607 174.900 0.074 0.000 1.216 443 G CA 0.152 45.340 45.100 0.146 0.000 0.845 443 G HN 0.819 nan 8.290 nan 0.000 0.568 444 D N 0.692 121.112 120.400 0.033 0.000 2.149 444 D HA -0.131 4.446 4.640 -0.105 0.000 0.198 444 D C 2.155 178.455 176.300 -0.000 0.000 0.990 444 D CA 1.595 55.584 54.000 -0.018 0.000 0.839 444 D CB -0.913 39.904 40.800 0.028 0.000 0.948 444 D HN 0.468 nan 8.370 nan 0.000 0.460 445 G N 0.110 108.968 108.800 0.097 0.000 2.404 445 G HA2 -0.221 3.677 3.960 -0.105 0.000 0.215 445 G HA3 -0.221 3.677 3.960 -0.105 0.000 0.215 445 G C 1.867 176.880 174.900 0.188 0.000 1.174 445 G CA 1.081 46.326 45.100 0.242 0.000 0.780 445 G HN 0.372 nan 8.290 nan 0.000 0.537 446 S N 0.393 116.179 115.700 0.142 0.000 2.382 446 S HA -0.100 4.307 4.470 -0.105 0.000 0.228 446 S C 2.154 176.817 174.600 0.105 0.000 1.027 446 S CA 1.029 59.292 58.200 0.106 0.000 0.991 446 S CB -0.270 62.992 63.200 0.102 0.000 0.823 446 S HN 0.254 nan 8.310 nan 0.000 0.469 447 L N 2.173 123.450 121.223 0.089 0.000 2.127 447 L HA -0.160 4.117 4.340 -0.105 0.000 0.211 447 L C 2.159 179.129 176.870 0.168 0.000 1.089 447 L CA 1.730 56.645 54.840 0.125 0.000 0.757 447 L CB -0.668 41.460 42.059 0.114 0.000 0.899 447 L HN 0.299 nan 8.230 nan 0.000 0.434 448 Q N -1.096 118.715 119.800 0.019 0.000 2.226 448 Q HA -0.192 4.085 4.340 -0.105 0.000 0.204 448 Q C 2.099 178.253 176.000 0.256 0.000 0.975 448 Q CA 1.356 57.166 55.803 0.012 0.000 0.866 448 Q CB -0.222 28.314 28.738 -0.336 0.000 0.915 448 Q HN 0.437 nan 8.270 nan 0.000 0.440 449 L N -0.103 121.238 121.223 0.197 0.000 2.217 449 L HA -0.081 4.196 4.340 -0.105 0.000 0.211 449 L C 1.841 178.855 176.870 0.240 0.000 1.107 449 L CA 1.671 56.639 54.840 0.214 0.000 0.783 449 L CB -0.060 42.114 42.059 0.191 0.000 0.919 449 L HN 0.291 nan 8.230 nan 0.000 0.442 450 T N -6.781 107.920 114.554 0.245 0.000 3.399 450 T HA 0.118 4.405 4.350 -0.105 0.000 0.305 450 T C 1.195 176.021 174.700 0.211 0.000 0.983 450 T CA 0.226 62.464 62.100 0.230 0.000 0.967 450 T CB -0.339 68.682 68.868 0.256 0.000 1.186 450 T HN -0.128 nan 8.240 nan 0.000 0.504 451 V N 2.579 122.664 119.914 0.286 0.000 2.469 451 V HA -0.221 3.836 4.120 -0.105 0.000 0.251 451 V C 2.736 178.967 176.094 0.229 0.000 1.064 451 V CA 2.576 65.083 62.300 0.345 0.000 1.066 451 V CB -0.359 31.803 31.823 0.564 0.000 0.667 451 V HN 0.750 nan 8.190 nan 0.000 0.461 452 Q N -0.641 119.210 119.800 0.085 0.000 2.364 452 Q HA -0.235 4.042 4.340 -0.105 0.000 0.207 452 Q C 1.727 177.550 176.000 -0.294 0.000 0.970 452 Q CA 1.729 57.367 55.803 -0.275 0.000 0.888 452 Q CB -0.478 28.148 28.738 -0.187 0.000 0.951 452 Q HN 0.612 nan 8.270 nan 0.000 0.469 453 E N 1.197 121.353 120.200 -0.073 0.000 2.418 453 E HA 0.041 4.328 4.350 -0.105 0.000 0.197 453 E C 1.737 178.309 176.600 -0.047 0.000 1.026 453 E CA 0.291 56.666 56.400 -0.041 0.000 0.862 453 E CB -0.329 29.392 29.700 0.035 0.000 0.799 453 E HN 0.490 nan 8.360 nan 0.000 0.518 454 I N -0.320 120.227 120.570 -0.038 0.000 2.335 454 I HA -0.315 3.793 4.170 -0.105 0.000 0.251 454 I C 2.353 178.442 176.117 -0.048 0.000 1.129 454 I CA 1.166 62.479 61.300 0.022 0.000 1.402 454 I CB -0.383 37.736 38.000 0.198 0.000 1.069 454 I HN 0.121 nan 8.210 nan 0.000 0.424 455 S N 0.412 115.943 115.700 -0.281 0.000 2.374 455 S HA -0.225 4.182 4.470 -0.105 0.000 0.227 455 S C 2.037 176.596 174.600 -0.069 0.000 1.037 455 S CA 2.431 60.481 58.200 -0.250 0.000 1.024 455 S CB -0.354 62.565 63.200 -0.468 0.000 0.861 455 S HN 0.483 nan 8.310 nan 0.000 0.456 456 T N 2.123 116.662 114.554 -0.026 0.000 2.904 456 T HA 0.064 4.351 4.350 -0.105 0.000 0.267 456 T C 1.816 176.599 174.700 0.139 0.000 1.059 456 T CA 1.362 63.529 62.100 0.112 0.000 1.137 456 T CB -0.267 68.695 68.868 0.156 0.000 0.879 456 T HN 0.426 nan 8.240 nan 0.000 0.467 457 M N 0.519 120.138 119.600 0.031 0.000 2.086 457 M HA 0.002 4.420 4.480 -0.105 0.000 0.261 457 M C 2.175 178.487 176.300 0.019 0.000 1.067 457 M CA 1.703 56.990 55.300 -0.022 0.000 1.116 457 M CB -0.669 31.908 32.600 -0.038 0.000 1.348 457 M HN 0.185 nan 8.290 nan 0.000 0.407 458 I N 0.320 120.903 120.570 0.022 0.000 2.179 458 I HA -0.307 3.800 4.170 -0.105 0.000 0.242 458 I C 2.712 178.834 176.117 0.009 0.000 1.088 458 I CA 1.474 62.784 61.300 0.018 0.000 1.357 458 I CB -0.536 37.475 38.000 0.019 0.000 1.051 458 I HN 0.341 nan 8.210 nan 0.000 0.409 459 R N 0.297 120.797 120.500 -0.001 0.000 2.152 459 R HA -0.175 4.102 4.340 -0.105 0.000 0.232 459 R C 1.393 177.558 176.300 -0.224 0.000 1.117 459 R CA 1.436 57.468 56.100 -0.113 0.000 0.981 459 R CB -0.606 29.609 30.300 -0.142 0.000 0.870 459 R HN 0.383 nan 8.270 nan 0.000 0.451 460 W N 0.606 121.908 121.300 0.004 0.000 3.278 460 W HA 0.374 4.963 4.660 -0.118 0.000 0.308 460 W C 0.753 177.259 176.519 -0.023 0.000 1.253 460 W CA 0.337 57.694 57.345 0.020 0.000 1.759 460 W CB 0.728 30.215 29.460 0.045 0.000 1.093 460 W HN 0.394 nan 8.180 nan 0.000 0.648 461 G N 1.456 110.325 108.800 0.114 0.000 2.225 461 G HA2 -0.327 3.571 3.960 -0.105 0.000 0.267 461 G HA3 -0.327 3.571 3.960 -0.105 0.000 0.267 461 G C 0.071 174.995 174.900 0.040 0.000 1.024 461 G CA -0.129 45.009 45.100 0.063 0.000 0.784 461 G HN 0.187 nan 8.290 nan 0.000 0.507 462 L N -1.074 120.152 121.223 0.005 0.000 2.417 462 L HA 0.426 4.704 4.340 -0.105 0.000 0.268 462 L C 1.156 177.989 176.870 -0.062 0.000 1.158 462 L CA -0.028 54.772 54.840 -0.066 0.000 0.819 462 L CB 0.847 42.791 42.059 -0.193 0.000 1.112 462 L HN 0.091 nan 8.230 nan 0.000 0.458 463 K N 2.167 122.524 120.400 -0.071 0.000 3.167 463 K HA 0.266 4.523 4.320 -0.105 0.000 0.208 463 K C -2.401 174.111 176.600 -0.147 0.000 1.159 463 K CA -1.306 54.915 56.287 -0.110 0.000 1.018 463 K CB 0.332 32.769 32.500 -0.106 0.000 0.927 463 K HN 0.346 nan 8.250 nan 0.000 0.476 464 P HA -0.040 nan 4.420 nan 0.000 0.272 464 P C -0.812 176.424 177.300 -0.108 0.000 1.240 464 P CA -0.080 63.014 63.100 -0.010 0.000 0.791 464 P CB 0.509 32.221 31.700 0.020 0.000 0.978 465 Y N 0.509 120.813 120.300 0.007 0.000 2.383 465 Y HA 0.297 4.783 4.550 -0.105 0.000 0.344 465 Y C 0.613 176.497 175.900 -0.027 0.000 0.986 465 Y CA -0.241 57.834 58.100 -0.042 0.000 1.175 465 Y CB 0.383 38.911 38.460 0.114 0.000 1.152 465 Y HN 0.033 nan 8.280 nan 0.000 0.511 466 L N 5.667 126.872 121.223 -0.030 0.000 2.314 466 L HA 0.373 4.650 4.340 -0.105 0.000 0.275 466 L C -0.962 175.831 176.870 -0.128 0.000 1.068 466 L CA -0.318 54.513 54.840 -0.015 0.000 0.894 466 L CB -0.073 41.983 42.059 -0.006 0.000 1.275 466 L HN 0.502 nan 8.230 nan 0.000 0.432 467 F N 2.331 122.159 119.950 -0.204 0.000 2.421 467 F HA 0.310 4.774 4.527 -0.106 0.000 0.358 467 F C 0.373 176.073 175.800 -0.166 0.000 1.115 467 F CA -0.516 57.299 58.000 -0.308 0.000 1.160 467 F CB 1.337 39.781 39.000 -0.927 0.000 1.123 467 F HN 0.055 nan 8.300 nan 0.000 0.508 468 V N 5.742 125.691 119.914 0.058 0.000 2.347 468 V HA 0.259 4.316 4.120 -0.105 0.000 0.280 468 V C 0.027 176.155 176.094 0.057 0.000 1.021 468 V CA -0.818 61.485 62.300 0.004 0.000 0.847 468 V CB 1.509 33.224 31.823 -0.180 0.000 0.990 468 V HN 0.516 nan 8.190 nan 0.000 0.444 469 L N 4.851 126.146 121.223 0.121 0.000 2.312 469 L HA 0.371 4.648 4.340 -0.105 0.000 0.287 469 L C 0.458 177.377 176.870 0.081 0.000 1.091 469 L CA -0.169 54.764 54.840 0.154 0.000 0.846 469 L CB 0.291 42.495 42.059 0.240 0.000 1.219 469 L HN 0.574 nan 8.230 nan 0.000 0.439 470 N N 3.717 122.457 118.700 0.068 0.000 2.482 470 N HA 0.036 4.713 4.740 -0.105 0.000 0.242 470 N C 0.093 175.635 175.510 0.053 0.000 1.100 470 N CA -0.261 52.832 53.050 0.072 0.000 0.946 470 N CB 0.443 39.006 38.487 0.126 0.000 1.227 470 N HN 0.536 nan 8.380 nan 0.000 0.508 471 N N 1.632 120.350 118.700 0.029 0.000 2.351 471 N HA 0.103 4.780 4.740 -0.105 0.000 0.254 471 N C -0.580 174.886 175.510 -0.074 0.000 1.241 471 N CA -0.455 52.583 53.050 -0.020 0.000 0.883 471 N CB 0.107 38.587 38.487 -0.012 0.000 1.202 471 N HN 0.262 nan 8.380 nan 0.000 0.512 472 D N -0.402 119.968 120.400 -0.050 0.000 2.697 472 D HA -0.074 4.503 4.640 -0.105 0.000 0.238 472 D C 0.487 176.700 176.300 -0.144 0.000 1.152 472 D CA 1.889 55.835 54.000 -0.090 0.000 0.666 472 D CB -1.245 39.495 40.800 -0.100 0.000 1.037 472 D HN 0.873 nan 8.370 nan 0.000 0.423 473 G N -0.407 108.311 108.800 -0.137 0.000 2.298 473 G HA2 0.012 3.909 3.960 -0.105 0.000 0.309 473 G HA3 0.012 3.909 3.960 -0.105 0.000 0.309 473 G C -1.188 173.672 174.900 -0.066 0.000 1.279 473 G CA -0.453 44.511 45.100 -0.226 0.000 1.042 473 G HN 0.149 nan 8.290 nan 0.000 0.480 474 Y N 1.684 121.975 120.300 -0.016 0.000 2.714 474 Y HA 0.486 4.973 4.550 -0.105 0.000 0.333 474 Y C 2.013 177.922 175.900 0.016 0.000 1.220 474 Y CA -0.014 58.096 58.100 0.017 0.000 1.513 474 Y CB 0.376 38.867 38.460 0.052 0.000 1.435 474 Y HN 0.689 nan 8.280 nan 0.000 0.489 475 T N 1.416 116.050 114.554 0.134 0.000 2.746 475 T HA -0.210 4.077 4.350 -0.105 0.000 0.267 475 T C 2.124 176.876 174.700 0.086 0.000 1.039 475 T CA 1.648 63.792 62.100 0.074 0.000 1.142 475 T CB -0.196 68.692 68.868 0.034 0.000 0.866 475 T HN 0.711 nan 8.240 nan 0.000 0.444 476 I N 0.317 120.926 120.570 0.064 0.000 2.194 476 I HA -0.268 3.840 4.170 -0.105 0.000 0.246 476 I C 2.537 178.672 176.117 0.031 0.000 1.093 476 I CA 1.888 63.183 61.300 -0.008 0.000 1.355 476 I CB -0.214 37.760 38.000 -0.044 0.000 1.046 476 I HN 0.433 nan 8.210 nan 0.000 0.413 477 Q N 0.219 120.081 119.800 0.103 0.000 2.172 477 Q HA -0.190 4.087 4.340 -0.105 0.000 0.200 477 Q C 2.140 178.249 176.000 0.181 0.000 0.964 477 Q CA 1.160 57.054 55.803 0.151 0.000 0.855 477 Q CB -0.054 28.808 28.738 0.208 0.000 0.918 477 Q HN 0.533 nan 8.270 nan 0.000 0.444 478 K N 0.518 121.027 120.400 0.181 0.000 2.211 478 K HA -0.113 4.144 4.320 -0.105 0.000 0.204 478 K C 1.941 178.638 176.600 0.162 0.000 1.047 478 K CA 0.896 57.303 56.287 0.199 0.000 0.935 478 K CB 0.012 32.672 32.500 0.267 0.000 0.728 478 K HN 0.206 nan 8.250 nan 0.000 0.452 479 L N 0.243 121.536 121.223 0.118 0.000 2.162 479 L HA -0.053 4.225 4.340 -0.105 0.000 0.205 479 L C 2.222 179.113 176.870 0.034 0.000 1.086 479 L CA 0.629 55.501 54.840 0.053 0.000 0.778 479 L CB -0.274 41.792 42.059 0.012 0.000 0.928 479 L HN 0.123 nan 8.230 nan 0.000 0.446 480 I N -1.250 119.354 120.570 0.056 0.000 2.142 480 I HA -0.227 3.880 4.170 -0.105 0.000 0.240 480 I C 0.754 176.976 176.117 0.174 0.000 1.078 480 I CA 1.242 62.593 61.300 0.086 0.000 1.343 480 I CB 0.026 38.081 38.000 0.091 0.000 1.046 480 I HN 0.287 nan 8.210 nan 0.000 0.405 481 H N -0.859 118.260 119.070 0.083 0.000 3.163 481 H HA 0.417 4.911 4.556 -0.105 0.000 0.322 481 H C -0.287 175.132 175.328 0.152 0.000 1.047 481 H CA 0.003 56.114 56.048 0.104 0.000 1.418 481 H CB 1.072 30.901 29.762 0.112 0.000 2.016 481 H HN 0.234 nan 8.280 nan 0.000 0.454 482 G N 5.655 114.343 108.800 -0.188 0.000 2.638 482 G HA2 -0.178 3.719 3.960 -0.105 0.000 0.269 482 G HA3 -0.178 3.719 3.960 -0.105 0.000 0.269 482 G C -1.901 172.979 174.900 -0.033 0.000 1.141 482 G CA -0.158 44.881 45.100 -0.102 0.000 1.081 482 G HN 0.558 nan 8.290 nan 0.000 0.527 483 P HA -0.073 nan 4.420 nan 0.000 0.219 483 P C 1.122 178.531 177.300 0.182 0.000 1.146 483 P CA 1.302 64.480 63.100 0.130 0.000 0.808 483 P CB 0.169 31.824 31.700 -0.075 0.000 0.779 484 K N -1.166 119.249 120.400 0.025 0.000 2.438 484 K HA 0.340 4.598 4.320 -0.105 0.000 0.205 484 K C 0.458 176.994 176.600 -0.107 0.000 1.033 484 K CA -0.370 55.921 56.287 0.007 0.000 1.089 484 K CB 0.782 33.289 32.500 0.012 0.000 0.857 484 K HN -0.003 nan 8.250 nan 0.000 0.522 485 A N 1.330 124.016 122.820 -0.223 0.000 2.477 485 A HA 0.007 4.265 4.320 -0.105 0.000 0.246 485 A C 0.958 178.272 177.584 -0.450 0.000 1.078 485 A CA 0.001 51.757 52.037 -0.469 0.000 0.770 485 A CB 0.380 18.780 19.000 -1.000 0.000 1.011 485 A HN 0.319 nan 8.150 nan 0.000 0.494 486 Q N 0.878 120.489 119.800 -0.316 0.000 2.170 486 Q HA -0.218 4.059 4.340 -0.105 0.000 0.203 486 Q C 1.262 177.204 176.000 -0.095 0.000 0.976 486 Q CA 2.131 57.843 55.803 -0.152 0.000 0.858 486 Q CB -0.396 28.312 28.738 -0.050 0.000 0.907 486 Q HN 1.078 nan 8.270 nan 0.000 0.433 487 Y N -0.650 119.686 120.300 0.060 0.000 2.497 487 Y HA 0.010 4.497 4.550 -0.105 0.000 0.292 487 Y C 1.189 177.166 175.900 0.129 0.000 1.137 487 Y CA 0.475 58.629 58.100 0.091 0.000 1.285 487 Y CB -0.386 38.140 38.460 0.110 0.000 0.991 487 Y HN 0.012 nan 8.280 nan 0.000 0.556 488 N N 0.340 119.067 118.700 0.045 0.000 2.336 488 N HA -0.002 4.675 4.740 -0.105 0.000 0.189 488 N C -0.280 175.124 175.510 -0.176 0.000 1.113 488 N CA 0.316 53.444 53.050 0.129 0.000 0.858 488 N CB 0.082 38.638 38.487 0.114 0.000 0.970 488 N HN 0.470 nan 8.380 nan 0.000 0.471 489 E N 0.567 120.640 120.200 -0.212 0.000 2.227 489 E HA 0.413 4.700 4.350 -0.105 0.000 0.268 489 E C 0.396 176.791 176.600 -0.341 0.000 0.990 489 E CA -0.633 55.610 56.400 -0.262 0.000 0.856 489 E CB 2.225 31.834 29.700 -0.152 0.000 1.159 489 E HN 0.161 nan 8.360 nan 0.000 0.401 490 I N -1.873 118.501 120.570 -0.326 0.000 2.934 490 I HA 0.409 4.516 4.170 -0.105 0.000 0.306 490 I C -0.273 175.738 176.117 -0.177 0.000 1.110 490 I CA -1.432 59.688 61.300 -0.300 0.000 1.019 490 I CB 1.966 39.715 38.000 -0.418 0.000 1.227 490 I HN 0.135 nan 8.210 nan 0.000 0.434 491 Q N 2.702 122.433 119.800 -0.115 0.000 2.300 491 Q HA 0.380 4.658 4.340 -0.105 0.000 0.280 491 Q C -0.073 175.892 176.000 -0.058 0.000 1.033 491 Q CA 0.433 56.230 55.803 -0.009 0.000 0.903 491 Q CB 1.119 29.947 28.738 0.150 0.000 1.195 491 Q HN 0.905 nan 8.270 nan 0.000 0.386 492 G N 4.095 112.908 108.800 0.022 0.000 2.351 492 G HA2 0.321 4.218 3.960 -0.105 0.000 0.287 492 G HA3 0.321 4.218 3.960 -0.105 0.000 0.287 492 G C -1.205 173.800 174.900 0.175 0.000 1.159 492 G CA -0.560 44.546 45.100 0.010 0.000 0.929 492 G HN 0.495 nan 8.290 nan 0.000 0.435 493 W N 0.783 121.937 121.300 -0.243 0.000 2.436 493 W HA 0.355 4.949 4.660 -0.110 0.000 0.347 493 W C -0.050 176.206 176.519 -0.438 0.000 1.136 493 W CA -1.485 55.668 57.345 -0.319 0.000 1.286 493 W CB 1.258 30.521 29.460 -0.329 0.000 1.253 493 W HN 0.410 nan 8.180 nan 0.000 0.617 494 D N 0.735 121.090 120.400 -0.075 0.000 2.483 494 D HA 0.062 4.639 4.640 -0.105 0.000 0.220 494 D C 1.086 177.346 176.300 -0.067 0.000 1.173 494 D CA 0.165 54.107 54.000 -0.097 0.000 0.964 494 D CB -0.144 40.609 40.800 -0.077 0.000 1.046 494 D HN 0.388 nan 8.370 nan 0.000 0.517 495 H N 1.969 121.107 119.070 0.112 0.000 2.352 495 H HA -0.085 4.408 4.556 -0.106 0.000 0.299 495 H C 1.766 177.108 175.328 0.024 0.000 1.097 495 H CA 1.187 57.299 56.048 0.106 0.000 1.311 495 H CB 0.360 30.190 29.762 0.114 0.000 1.377 495 H HN 0.366 nan 8.280 nan 0.000 0.504 496 L N 0.570 121.868 121.223 0.124 0.000 2.376 496 L HA -0.089 4.188 4.340 -0.105 0.000 0.219 496 L C 2.188 179.046 176.870 -0.020 0.000 1.133 496 L CA 0.924 55.795 54.840 0.051 0.000 0.816 496 L CB -0.320 41.768 42.059 0.048 0.000 0.933 496 L HN 0.377 nan 8.230 nan 0.000 0.449 497 S N -0.667 114.999 115.700 -0.056 0.000 2.562 497 S HA 0.001 4.408 4.470 -0.105 0.000 0.221 497 S C 1.782 176.237 174.600 -0.241 0.000 0.975 497 S CA 0.099 58.221 58.200 -0.130 0.000 0.918 497 S CB -0.236 62.885 63.200 -0.131 0.000 0.772 497 S HN 0.361 nan 8.310 nan 0.000 0.531 498 L N 0.645 121.730 121.223 -0.230 0.000 2.017 498 L HA -0.078 4.200 4.340 -0.105 0.000 0.208 498 L C 2.594 179.193 176.870 -0.450 0.000 1.073 498 L CA 1.374 55.972 54.840 -0.403 0.000 0.745 498 L CB -0.678 41.279 42.059 -0.170 0.000 0.894 498 L HN 0.321 nan 8.230 nan 0.000 0.432 499 L N -0.225 120.808 121.223 -0.317 0.000 1.970 499 L HA -0.171 4.106 4.340 -0.105 0.000 0.212 499 L C -0.158 176.430 176.870 -0.471 0.000 1.071 499 L CA 1.650 56.252 54.840 -0.397 0.000 0.751 499 L CB -1.864 39.818 42.059 -0.628 0.000 0.889 499 L HN 0.247 nan 8.230 nan 0.000 0.432 500 P HA -0.119 nan 4.420 nan 0.000 0.218 500 P C 1.497 178.674 177.300 -0.205 0.000 1.149 500 P CA 1.432 64.350 63.100 -0.302 0.000 0.817 500 P CB -0.164 31.443 31.700 -0.155 0.000 0.785 501 T N -0.396 113.980 114.554 -0.296 0.000 2.833 501 T HA -0.081 4.206 4.350 -0.105 0.000 0.269 501 T C 0.951 175.531 174.700 -0.199 0.000 1.054 501 T CA 1.119 63.032 62.100 -0.312 0.000 1.135 501 T CB -0.635 67.942 68.868 -0.484 0.000 0.869 501 T HN 0.002 nan 8.240 nan 0.000 0.466 502 F N 0.656 120.540 119.950 -0.110 0.000 2.692 502 F HA 0.414 4.891 4.527 -0.085 0.000 0.303 502 F C 1.854 177.605 175.800 -0.080 0.000 1.114 502 F CA -0.769 57.181 58.000 -0.084 0.000 1.361 502 F CB -0.743 38.213 39.000 -0.073 0.000 1.063 502 F HN 0.260 nan 8.300 nan 0.000 0.550 503 G N 0.105 108.935 108.800 0.050 0.000 2.132 503 G HA2 -0.095 3.802 3.960 -0.105 0.000 0.234 503 G HA3 -0.095 3.802 3.960 -0.105 0.000 0.234 503 G C 0.444 175.348 174.900 0.006 0.000 0.989 503 G CA -0.145 44.967 45.100 0.021 0.000 0.676 503 G HN 0.646 nan 8.290 nan 0.000 0.522 504 A N -0.353 122.437 122.820 -0.050 0.000 2.477 504 A HA 0.641 4.899 4.320 -0.105 0.000 0.246 504 A C 1.230 178.888 177.584 0.123 0.000 1.078 504 A CA 1.200 53.218 52.037 -0.032 0.000 0.770 504 A CB 0.351 19.204 19.000 -0.245 0.000 1.011 504 A HN 0.445 nan 8.150 nan 0.000 0.494 505 K N 0.463 120.971 120.400 0.180 0.000 2.367 505 K HA 0.071 4.329 4.320 -0.105 0.000 0.198 505 K C -0.502 176.203 176.600 0.174 0.000 1.132 505 K CA 0.236 56.630 56.287 0.179 0.000 0.941 505 K CB 0.410 32.955 32.500 0.074 0.000 1.052 505 K HN 0.705 nan 8.250 nan 0.000 0.507 506 D N 0.655 121.153 120.400 0.163 0.000 2.460 506 D HA 0.200 4.778 4.640 -0.105 0.000 0.232 506 D C -1.391 174.992 176.300 0.138 0.000 1.079 506 D CA -0.445 53.593 54.000 0.063 0.000 0.864 506 D CB 0.337 41.149 40.800 0.020 0.000 1.048 506 D HN 0.061 nan 8.370 nan 0.000 0.523 507 Y N -0.235 120.032 120.300 -0.053 0.000 2.713 507 Y HA 0.601 5.090 4.550 -0.102 0.000 0.335 507 Y C -1.409 174.443 175.900 -0.080 0.000 1.222 507 Y CA -1.124 56.934 58.100 -0.070 0.000 1.061 507 Y CB 0.882 39.305 38.460 -0.062 0.000 1.314 507 Y HN 0.059 nan 8.280 nan 0.000 0.453 508 E N 0.803 120.995 120.200 -0.013 0.000 2.317 508 E HA 0.615 4.902 4.350 -0.105 0.000 0.270 508 E C -1.367 175.207 176.600 -0.042 0.000 0.885 508 E CA -1.225 55.090 56.400 -0.140 0.000 0.760 508 E CB 2.718 32.374 29.700 -0.073 0.000 1.227 508 E HN 0.760 nan 8.360 nan 0.000 0.434 509 T N -0.743 113.679 114.554 -0.220 0.000 2.887 509 T HA 0.569 4.857 4.350 -0.105 0.000 0.288 509 T C -0.612 173.791 174.700 -0.495 0.000 1.021 509 T CA -0.880 61.111 62.100 -0.181 0.000 1.000 509 T CB 1.432 70.302 68.868 0.003 0.000 1.034 509 T HN 0.386 nan 8.240 nan 0.000 0.467 510 H N 0.701 119.767 119.070 -0.008 0.000 3.012 510 H HA 0.584 5.077 4.556 -0.105 0.000 0.367 510 H C -0.847 174.459 175.328 -0.036 0.000 1.211 510 H CA -0.768 55.254 56.048 -0.043 0.000 1.139 510 H CB 2.603 32.303 29.762 -0.102 0.000 1.838 510 H HN 0.702 nan 8.280 nan 0.000 0.550 511 R N 1.529 122.089 120.500 0.100 0.000 2.621 511 R HA 0.542 4.820 4.340 -0.105 0.000 0.292 511 R C -1.387 174.949 176.300 0.060 0.000 0.969 511 R CA -0.843 55.301 56.100 0.073 0.000 0.887 511 R CB 1.574 31.910 30.300 0.061 0.000 1.180 511 R HN 0.420 nan 8.270 nan 0.000 0.450 512 V N 0.828 120.791 119.914 0.082 0.000 2.638 512 V HA 0.867 4.924 4.120 -0.105 0.000 0.306 512 V C -0.325 175.839 176.094 0.117 0.000 1.052 512 V CA -0.101 62.259 62.300 0.101 0.000 0.885 512 V CB 1.566 33.481 31.823 0.153 0.000 0.999 512 V HN 0.922 nan 8.190 nan 0.000 0.424 513 A N 3.147 126.011 122.820 0.073 0.000 2.474 513 A HA 0.637 4.894 4.320 -0.105 0.000 0.221 513 A C 0.885 178.461 177.584 -0.013 0.000 1.298 513 A CA 0.713 52.772 52.037 0.036 0.000 1.008 513 A CB 0.224 19.236 19.000 0.020 0.000 1.217 513 A HN 1.448 nan 8.150 nan 0.000 0.553 514 T N -4.691 109.853 114.554 -0.017 0.000 2.901 514 T HA 0.454 4.741 4.350 -0.105 0.000 0.293 514 T C 0.802 175.425 174.700 -0.128 0.000 1.084 514 T CA 0.473 62.513 62.100 -0.101 0.000 1.008 514 T CB 1.250 70.068 68.868 -0.083 0.000 1.170 514 T HN -0.121 nan 8.240 nan 0.000 0.509 515 T N 1.174 115.517 114.554 -0.352 0.000 2.788 515 T HA 0.033 4.320 4.350 -0.105 0.000 0.268 515 T C 2.228 176.899 174.700 -0.048 0.000 1.044 515 T CA 1.852 63.642 62.100 -0.516 0.000 1.139 515 T CB -0.944 67.350 68.868 -0.957 0.000 0.867 515 T HN 0.872 nan 8.240 nan 0.000 0.454 516 G N 1.212 109.982 108.800 -0.048 0.000 2.418 516 G HA2 -0.195 3.702 3.960 -0.105 0.000 0.217 516 G HA3 -0.195 3.702 3.960 -0.105 0.000 0.217 516 G C 1.454 176.386 174.900 0.052 0.000 1.158 516 G CA 0.700 45.815 45.100 0.025 0.000 0.771 516 G HN 0.509 nan 8.290 nan 0.000 0.545 517 E N -0.764 119.459 120.200 0.039 0.000 2.106 517 E HA -0.105 4.182 4.350 -0.105 0.000 0.192 517 E C 2.012 178.637 176.600 0.042 0.000 0.984 517 E CA 0.566 56.981 56.400 0.025 0.000 0.806 517 E CB -0.223 29.490 29.700 0.022 0.000 0.750 517 E HN 0.601 nan 8.360 nan 0.000 0.458 518 W N 2.360 123.647 121.300 -0.020 0.000 2.354 518 W HA -0.213 4.384 4.660 -0.106 0.000 0.315 518 W C 1.160 177.694 176.519 0.026 0.000 1.206 518 W CA 1.643 59.009 57.345 0.035 0.000 1.290 518 W CB -0.249 29.336 29.460 0.207 0.000 1.152 518 W HN 0.055 nan 8.180 nan 0.000 0.489 519 D N 0.139 120.753 120.400 0.358 0.000 2.117 519 D HA -0.190 4.387 4.640 -0.105 0.000 0.198 519 D C 2.072 178.382 176.300 0.017 0.000 0.982 519 D CA 1.682 55.822 54.000 0.233 0.000 0.828 519 D CB -0.458 40.515 40.800 0.288 0.000 0.967 519 D HN 0.197 nan 8.370 nan 0.000 0.464 520 K N 0.147 120.538 120.400 -0.015 0.000 2.057 520 K HA -0.157 4.100 4.320 -0.105 0.000 0.207 520 K C 2.070 178.561 176.600 -0.182 0.000 1.049 520 K CA 0.733 56.981 56.287 -0.066 0.000 0.931 520 K CB -0.113 32.357 32.500 -0.049 0.000 0.714 520 K HN 0.031 nan 8.250 nan 0.000 0.440 521 L N 0.887 121.901 121.223 -0.348 0.000 2.049 521 L HA -0.102 4.175 4.340 -0.105 0.000 0.203 521 L C 2.330 178.719 176.870 -0.801 0.000 1.074 521 L CA 2.396 56.829 54.840 -0.677 0.000 0.749 521 L CB -0.847 40.649 42.059 -0.937 0.000 0.907 521 L HN 0.363 nan 8.230 nan 0.000 0.439 522 T N -3.737 110.379 114.554 -0.730 0.000 3.055 522 T HA -0.118 4.169 4.350 -0.105 0.000 0.265 522 T C 1.633 176.342 174.700 0.016 0.000 1.111 522 T CA 1.066 62.852 62.100 -0.523 0.000 1.118 522 T CB -0.320 68.104 68.868 -0.740 0.000 0.909 522 T HN 0.511 nan 8.240 nan 0.000 0.501 523 Q N 0.815 120.609 119.800 -0.011 0.000 2.424 523 Q HA 0.156 4.433 4.340 -0.105 0.000 0.204 523 Q C 0.224 176.284 176.000 0.099 0.000 0.933 523 Q CA -0.011 55.847 55.803 0.092 0.000 0.929 523 Q CB 0.069 28.851 28.738 0.073 0.000 1.037 523 Q HN 0.618 nan 8.270 nan 0.000 0.511 524 D N 0.757 121.198 120.400 0.067 0.000 2.417 524 D HA -0.026 4.551 4.640 -0.105 0.000 0.250 524 D C 0.622 177.022 176.300 0.167 0.000 1.166 524 D CA 0.270 54.323 54.000 0.089 0.000 0.881 524 D CB 0.859 41.685 40.800 0.043 0.000 1.164 524 D HN -0.107 nan 8.370 nan 0.000 0.467 525 K N 1.751 122.224 120.400 0.121 0.000 2.063 525 K HA -0.162 4.096 4.320 -0.105 0.000 0.208 525 K C 1.920 178.600 176.600 0.134 0.000 1.048 525 K CA 0.977 57.334 56.287 0.117 0.000 0.928 525 K CB -0.139 32.407 32.500 0.077 0.000 0.713 525 K HN 0.339 nan 8.250 nan 0.000 0.442 526 S N 0.633 116.412 115.700 0.131 0.000 2.368 526 S HA -0.168 4.239 4.470 -0.105 0.000 0.225 526 S C 1.740 176.449 174.600 0.181 0.000 1.030 526 S CA 1.008 59.284 58.200 0.127 0.000 0.999 526 S CB -0.298 62.967 63.200 0.109 0.000 0.844 526 S HN 0.354 nan 8.310 nan 0.000 0.459 527 F N 2.747 122.746 119.950 0.082 0.000 2.216 527 F HA 0.051 4.516 4.527 -0.103 0.000 0.300 527 F C 2.014 177.994 175.800 0.301 0.000 1.085 527 F CA 1.407 59.486 58.000 0.131 0.000 1.326 527 F CB -0.411 38.600 39.000 0.018 0.000 1.027 527 F HN 0.276 nan 8.300 nan 0.000 0.497 528 N N 0.163 119.045 118.700 0.304 0.000 2.494 528 N HA -0.117 4.560 4.740 -0.105 0.000 0.182 528 N C -0.205 175.384 175.510 0.131 0.000 1.076 528 N CA 0.516 53.701 53.050 0.225 0.000 0.908 528 N CB -0.321 38.283 38.487 0.196 0.000 0.967 528 N HN 0.290 nan 8.380 nan 0.000 0.449 529 D N 1.326 121.793 120.400 0.111 0.000 2.264 529 D HA 0.011 4.588 4.640 -0.105 0.000 0.250 529 D C 0.030 176.369 176.300 0.065 0.000 1.113 529 D CA -0.532 53.512 54.000 0.073 0.000 0.871 529 D CB 0.436 41.263 40.800 0.046 0.000 1.167 529 D HN 0.091 nan 8.370 nan 0.000 0.447 530 N N 2.216 120.958 118.700 0.069 0.000 3.254 530 N HA -0.060 4.617 4.740 -0.105 0.000 0.308 530 N C 0.271 175.747 175.510 -0.056 0.000 1.281 530 N CA -0.196 52.857 53.050 0.005 0.000 1.212 530 N CB -0.044 38.492 38.487 0.082 0.000 1.478 530 N HN 0.231 nan 8.380 nan 0.000 0.548 531 S N -0.638 115.018 115.700 -0.073 0.000 2.501 531 S HA 0.017 4.425 4.470 -0.105 0.000 0.220 531 S C 0.562 175.122 174.600 -0.067 0.000 0.997 531 S CA -0.012 58.158 58.200 -0.050 0.000 0.919 531 S CB -0.011 63.172 63.200 -0.029 0.000 0.778 531 S HN 0.682 nan 8.310 nan 0.000 0.523 532 K N -0.186 120.142 120.400 -0.119 0.000 2.607 532 K HA 0.479 4.736 4.320 -0.105 0.000 0.287 532 K C -1.301 175.197 176.600 -0.169 0.000 0.996 532 K CA -0.994 55.233 56.287 -0.100 0.000 0.876 532 K CB 0.886 33.350 32.500 -0.060 0.000 1.496 532 K HN 0.122 nan 8.250 nan 0.000 0.415 533 I N 1.405 121.915 120.570 -0.101 0.000 2.692 533 I HA 0.090 4.197 4.170 -0.105 0.000 0.284 533 I C -0.580 175.474 176.117 -0.105 0.000 1.159 533 I CA 0.070 61.298 61.300 -0.121 0.000 1.423 533 I CB 0.342 38.314 38.000 -0.045 0.000 1.380 533 I HN 0.547 nan 8.210 nan 0.000 0.580 534 R N 7.468 127.857 120.500 -0.186 0.000 2.673 534 R HA 0.539 4.816 4.340 -0.105 0.000 0.281 534 R C -1.198 175.049 176.300 -0.089 0.000 0.991 534 R CA -0.896 55.136 56.100 -0.114 0.000 0.896 534 R CB 2.271 32.452 30.300 -0.198 0.000 1.201 534 R HN 0.611 nan 8.270 nan 0.000 0.457 535 M N 3.165 122.750 119.600 -0.025 0.000 2.311 535 M HA 0.486 4.903 4.480 -0.105 0.000 0.325 535 M C -1.618 174.650 176.300 -0.053 0.000 1.061 535 M CA -0.823 54.444 55.300 -0.055 0.000 0.957 535 M CB 1.387 33.981 32.600 -0.011 0.000 1.646 535 M HN 0.531 nan 8.290 nan 0.000 0.434 536 I N 3.824 124.288 120.570 -0.175 0.000 2.411 536 I HA 0.307 4.414 4.170 -0.105 0.000 0.284 536 I C -0.415 175.672 176.117 -0.050 0.000 1.012 536 I CA -0.229 60.974 61.300 -0.162 0.000 1.119 536 I CB 1.745 39.426 38.000 -0.531 0.000 1.261 536 I HN 0.628 nan 8.210 nan 0.000 0.448 537 E N 5.952 126.171 120.200 0.033 0.000 2.152 537 E HA 0.421 4.709 4.350 -0.105 0.000 0.285 537 E C -1.214 175.457 176.600 0.118 0.000 1.043 537 E CA -0.471 55.972 56.400 0.072 0.000 0.839 537 E CB 0.981 30.747 29.700 0.109 0.000 1.069 537 E HN 0.408 nan 8.360 nan 0.000 0.399 538 V N 6.310 126.319 119.914 0.158 0.000 2.350 538 V HA 0.214 4.272 4.120 -0.105 0.000 0.276 538 V C 0.109 176.288 176.094 0.142 0.000 1.028 538 V CA -0.705 61.722 62.300 0.212 0.000 0.860 538 V CB 1.176 33.198 31.823 0.333 0.000 0.990 538 V HN 0.765 nan 8.190 nan 0.000 0.453 539 M N 6.829 126.496 119.600 0.113 0.000 2.105 539 M HA 0.529 4.946 4.480 -0.105 0.000 0.350 539 M C -0.685 175.643 176.300 0.047 0.000 1.308 539 M CA 0.093 55.436 55.300 0.072 0.000 1.108 539 M CB 0.433 33.066 32.600 0.054 0.000 1.622 539 M HN 0.432 nan 8.290 nan 0.000 0.468 540 L N 4.724 125.968 121.223 0.036 0.000 2.350 540 L HA 0.628 4.905 4.340 -0.105 0.000 0.260 540 L C -2.180 174.689 176.870 -0.003 0.000 1.015 540 L CA -1.972 52.878 54.840 0.017 0.000 0.821 540 L CB 2.518 44.597 42.059 0.034 0.000 1.370 540 L HN 0.410 nan 8.230 nan 0.000 0.416 541 P HA 0.066 nan 4.420 nan 0.000 0.272 541 P C 0.772 178.030 177.300 -0.071 0.000 1.223 541 P CA -0.411 62.675 63.100 -0.023 0.000 0.784 541 P CB 0.782 32.489 31.700 0.011 0.000 0.923 542 V N 1.074 120.882 119.914 -0.176 0.000 2.392 542 V HA -0.219 3.838 4.120 -0.105 0.000 0.249 542 V C 1.223 177.010 176.094 -0.511 0.000 1.059 542 V CA 1.998 64.044 62.300 -0.423 0.000 1.051 542 V CB -1.046 30.356 31.823 -0.702 0.000 0.658 542 V HN 0.515 nan 8.190 nan 0.000 0.455 543 F N -0.861 119.093 119.950 0.007 0.000 2.639 543 F HA 0.360 4.825 4.527 -0.104 0.000 0.302 543 F C 0.556 176.360 175.800 0.006 0.000 1.097 543 F CA -1.123 56.879 58.000 0.002 0.000 1.294 543 F CB -0.017 38.978 39.000 -0.009 0.000 1.027 543 F HN 0.059 nan 8.300 nan 0.000 0.550 544 D N 1.634 122.105 120.400 0.118 0.000 2.312 544 D HA 0.573 5.151 4.640 -0.105 0.000 0.252 544 D C -0.437 175.920 176.300 0.095 0.000 1.150 544 D CA 0.222 54.279 54.000 0.095 0.000 0.870 544 D CB 1.057 41.897 40.800 0.065 0.000 1.153 544 D HN 0.200 nan 8.370 nan 0.000 0.457 545 A N 3.822 126.695 122.820 0.089 0.000 2.594 545 A HA 0.654 4.912 4.320 -0.105 0.000 0.295 545 A C -2.753 174.879 177.584 0.080 0.000 1.071 545 A CA -1.376 50.711 52.037 0.083 0.000 0.685 545 A CB 1.181 20.192 19.000 0.020 0.000 1.285 545 A HN 0.461 nan 8.150 nan 0.000 0.405 546 P HA 0.150 nan 4.420 nan 0.000 0.267 546 P C 0.363 177.664 177.300 0.001 0.000 1.200 546 P CA 0.104 63.247 63.100 0.071 0.000 0.772 546 P CB 0.476 32.195 31.700 0.032 0.000 0.855 547 Q N 1.539 121.344 119.800 0.007 0.000 2.170 547 Q HA -0.178 4.099 4.340 -0.105 0.000 0.203 547 Q C 1.751 177.726 176.000 -0.042 0.000 0.976 547 Q CA 1.341 57.135 55.803 -0.016 0.000 0.858 547 Q CB -0.341 28.395 28.738 -0.003 0.000 0.907 547 Q HN 0.576 nan 8.270 nan 0.000 0.433 548 N N 1.048 119.730 118.700 -0.030 0.000 2.166 548 N HA -0.187 4.491 4.740 -0.105 0.000 0.186 548 N C 1.757 177.205 175.510 -0.103 0.000 1.019 548 N CA 1.003 54.040 53.050 -0.022 0.000 0.856 548 N CB -0.437 38.072 38.487 0.037 0.000 0.993 548 N HN 0.191 nan 8.380 nan 0.000 0.426 549 L N 1.189 122.275 121.223 -0.229 0.000 2.109 549 L HA 0.035 4.312 4.340 -0.105 0.000 0.207 549 L C 2.256 178.890 176.870 -0.394 0.000 1.086 549 L CA 0.927 55.381 54.840 -0.643 0.000 0.760 549 L CB -0.634 40.993 42.059 -0.721 0.000 0.910 549 L HN -0.043 nan 8.230 nan 0.000 0.437 550 V N 0.022 119.812 119.914 -0.207 0.000 2.332 550 V HA -0.267 3.790 4.120 -0.105 0.000 0.248 550 V C 2.673 178.693 176.094 -0.123 0.000 1.055 550 V CA 1.937 64.158 62.300 -0.132 0.000 1.038 550 V CB -0.686 31.096 31.823 -0.070 0.000 0.651 550 V HN 0.463 nan 8.190 nan 0.000 0.450 551 E N -0.304 119.829 120.200 -0.112 0.000 2.072 551 E HA -0.221 4.067 4.350 -0.105 0.000 0.190 551 E C 2.201 178.744 176.600 -0.096 0.000 0.982 551 E CA 1.226 57.576 56.400 -0.083 0.000 0.803 551 E CB -0.351 29.314 29.700 -0.058 0.000 0.755 551 E HN 0.605 nan 8.360 nan 0.000 0.453 552 Q N 1.095 120.807 119.800 -0.147 0.000 2.096 552 Q HA -0.087 4.191 4.340 -0.105 0.000 0.204 552 Q C 1.965 177.881 176.000 -0.140 0.000 0.982 552 Q CA 1.952 57.670 55.803 -0.141 0.000 0.850 552 Q CB -0.476 28.126 28.738 -0.227 0.000 0.901 552 Q HN 0.221 nan 8.270 nan 0.000 0.422 553 A N 0.562 123.256 122.820 -0.210 0.000 1.908 553 A HA -0.253 4.004 4.320 -0.105 0.000 0.218 553 A C 2.086 179.643 177.584 -0.045 0.000 1.181 553 A CA 1.913 53.870 52.037 -0.134 0.000 0.627 553 A CB -0.678 18.234 19.000 -0.146 0.000 0.818 553 A HN 0.444 nan 8.150 nan 0.000 0.445 554 K N -0.340 120.033 120.400 -0.046 0.000 2.026 554 K HA -0.082 4.175 4.320 -0.105 0.000 0.208 554 K C 1.910 178.511 176.600 0.002 0.000 1.048 554 K CA 1.456 57.733 56.287 -0.016 0.000 0.929 554 K CB -0.332 32.153 32.500 -0.024 0.000 0.713 554 K HN 0.478 nan 8.250 nan 0.000 0.439 555 L N 0.315 121.536 121.223 -0.003 0.000 2.017 555 L HA -0.189 4.089 4.340 -0.105 0.000 0.208 555 L C 2.488 179.381 176.870 0.039 0.000 1.073 555 L CA 1.655 56.504 54.840 0.015 0.000 0.745 555 L CB -0.685 41.376 42.059 0.005 0.000 0.894 555 L HN 0.277 nan 8.230 nan 0.000 0.432 556 T N -0.190 114.399 114.554 0.057 0.000 2.777 556 T HA -0.138 4.149 4.350 -0.105 0.000 0.266 556 T C 2.029 176.766 174.700 0.061 0.000 1.040 556 T CA 1.255 63.408 62.100 0.089 0.000 1.141 556 T CB -0.228 68.740 68.868 0.168 0.000 0.868 556 T HN 0.438 nan 8.240 nan 0.000 0.444 557 A N 1.506 124.358 122.820 0.053 0.000 1.908 557 A HA 0.063 4.320 4.320 -0.105 0.000 0.218 557 A C 2.622 180.231 177.584 0.043 0.000 1.181 557 A CA 1.992 54.062 52.037 0.055 0.000 0.627 557 A CB -1.108 17.938 19.000 0.077 0.000 0.818 557 A HN 0.515 nan 8.150 nan 0.000 0.445 558 A N -1.290 121.554 122.820 0.039 0.000 1.898 558 A HA -0.046 4.211 4.320 -0.105 0.000 0.216 558 A C 2.288 179.892 177.584 0.032 0.000 1.181 558 A CA 2.187 54.244 52.037 0.033 0.000 0.620 558 A CB -1.252 17.765 19.000 0.029 0.000 0.819 558 A HN 0.426 nan 8.150 nan 0.000 0.442 559 T N 1.038 115.616 114.554 0.040 0.000 2.720 559 T HA -0.151 4.137 4.350 -0.105 0.000 0.268 559 T C 1.763 176.478 174.700 0.026 0.000 1.037 559 T CA 1.698 63.824 62.100 0.044 0.000 1.144 559 T CB -0.402 68.505 68.868 0.065 0.000 0.864 559 T HN 0.520 nan 8.240 nan 0.000 0.444 560 N N 1.211 119.922 118.700 0.017 0.000 2.270 560 N HA 0.093 4.770 4.740 -0.105 0.000 0.181 560 N C 1.821 177.325 175.510 -0.011 0.000 1.016 560 N CA 0.989 54.037 53.050 -0.003 0.000 0.870 560 N CB -0.343 38.134 38.487 -0.017 0.000 0.979 560 N HN 0.429 nan 8.380 nan 0.000 0.431 561 A N 0.487 123.307 122.820 -0.001 0.000 2.178 561 A HA 0.017 4.274 4.320 -0.105 0.000 0.211 561 A C 1.091 178.677 177.584 0.005 0.000 1.157 561 A CA -0.053 51.984 52.037 -0.001 0.000 0.780 561 A CB -0.109 18.899 19.000 0.014 0.000 0.828 561 A HN 0.132 nan 8.150 nan 0.000 0.476 562 K N 1.224 121.629 120.400 0.008 0.000 2.448 562 K HA 0.087 4.344 4.320 -0.105 0.000 0.278 562 K C -0.068 176.534 176.600 0.003 0.000 1.009 562 K CA 0.072 56.364 56.287 0.009 0.000 0.995 562 K CB 0.300 32.807 32.500 0.013 0.000 0.917 562 K HN 0.307 nan 8.250 nan 0.000 0.481 563 Q N 0.000 119.802 119.800 0.003 0.000 2.315 563 Q HA 0.000 4.277 4.340 -0.105 0.000 0.214 563 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 563 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481