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 1qpb_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 DTILVLIKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTAIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIEKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLT 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 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 E N 0.397 120.610 120.200 0.023 0.000 2.339 3 E HA 0.787 5.138 4.350 0.000 0.000 0.262 3 E C -1.120 175.504 176.600 0.041 0.000 0.934 3 E CA -1.013 55.404 56.400 0.029 0.000 0.802 3 E CB 2.517 32.227 29.700 0.018 0.000 1.275 3 E HN 0.651 nan 8.360 nan 0.000 0.427 4 I N 0.624 121.227 120.570 0.055 0.000 2.827 4 I HA 0.233 4.403 4.170 0.000 0.000 0.298 4 I C -0.908 175.251 176.117 0.070 0.000 1.235 4 I CA -0.525 60.819 61.300 0.074 0.000 1.021 4 I CB 2.223 40.291 38.000 0.113 0.000 1.259 4 I HN 0.647 nan 8.210 nan 0.000 0.427 5 T N 3.993 118.587 114.554 0.068 0.000 2.884 5 T HA 0.153 4.503 4.350 0.000 0.000 0.298 5 T C 1.077 175.821 174.700 0.073 0.000 0.998 5 T CA -0.585 61.546 62.100 0.052 0.000 1.124 5 T CB 1.398 70.295 68.868 0.047 0.000 0.931 5 T HN 0.582 nan 8.240 nan 0.000 0.531 6 L N 3.780 125.013 121.223 0.015 0.000 2.064 6 L HA -0.017 4.323 4.340 0.000 0.000 0.216 6 L C 2.525 179.432 176.870 0.061 0.000 1.077 6 L CA 2.646 57.477 54.840 -0.015 0.000 0.766 6 L CB -1.339 40.674 42.059 -0.077 0.000 0.890 6 L HN 0.998 nan 8.230 nan 0.000 0.435 7 G N -1.268 107.573 108.800 0.069 0.000 2.446 7 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 7 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 7 G C 1.753 176.788 174.900 0.224 0.000 1.168 7 G CA 0.960 46.133 45.100 0.120 0.000 0.771 7 G HN 0.442 nan 8.290 nan 0.000 0.551 8 K N -0.785 119.742 120.400 0.212 0.000 2.155 8 K HA -0.076 4.245 4.320 0.000 0.000 0.203 8 K C 2.152 178.885 176.600 0.221 0.000 1.052 8 K CA 0.752 57.182 56.287 0.239 0.000 0.948 8 K CB -0.257 32.332 32.500 0.148 0.000 0.728 8 K HN 0.384 nan 8.250 nan 0.000 0.448 9 Y N 1.518 121.844 120.300 0.044 0.000 2.224 9 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 9 Y C 1.843 177.724 175.900 -0.032 0.000 1.146 9 Y CA 1.238 59.342 58.100 0.007 0.000 1.182 9 Y CB -0.298 38.156 38.460 -0.010 0.000 0.983 9 Y HN 0.080 nan 8.280 nan 0.000 0.524 10 L N -0.252 121.079 121.223 0.181 0.000 1.955 10 L HA -0.199 4.141 4.340 0.000 0.000 0.213 10 L C 2.086 178.836 176.870 -0.201 0.000 1.072 10 L CA 2.088 56.889 54.840 -0.066 0.000 0.755 10 L CB -1.461 40.405 42.059 -0.322 0.000 0.888 10 L HN 0.182 nan 8.230 nan 0.000 0.432 11 F N 0.243 120.192 119.950 -0.002 0.000 2.154 11 F HA -0.226 4.302 4.527 0.001 0.000 0.301 11 F C 2.571 178.324 175.800 -0.078 0.000 1.087 11 F CA 1.641 59.614 58.000 -0.045 0.000 1.274 11 F CB -0.845 38.126 39.000 -0.048 0.000 1.009 11 F HN 0.253 nan 8.300 nan 0.000 0.485 12 E N 0.315 120.550 120.200 0.058 0.000 2.031 12 E HA -0.195 4.156 4.350 0.000 0.000 0.193 12 E C 2.312 178.835 176.600 -0.129 0.000 0.994 12 E CA 1.114 57.484 56.400 -0.050 0.000 0.800 12 E CB -0.151 29.481 29.700 -0.113 0.000 0.752 12 E HN -0.042 nan 8.360 nan 0.000 0.447 13 R N -0.332 120.032 120.500 -0.227 0.000 2.091 13 R HA -0.085 4.255 4.340 0.000 0.000 0.238 13 R C 2.115 178.345 176.300 -0.115 0.000 1.136 13 R CA 0.849 56.816 56.100 -0.221 0.000 0.959 13 R CB -0.864 29.286 30.300 -0.251 0.000 0.856 13 R HN 0.201 nan 8.270 nan 0.000 0.437 14 L N 0.542 121.718 121.223 -0.079 0.000 2.012 14 L HA -0.156 4.184 4.340 0.000 0.000 0.210 14 L C 2.132 178.985 176.870 -0.029 0.000 1.073 14 L CA 1.868 56.685 54.840 -0.039 0.000 0.748 14 L CB -0.948 41.105 42.059 -0.011 0.000 0.891 14 L HN 0.094 nan 8.230 nan 0.000 0.431 15 K N -0.363 120.025 120.400 -0.019 0.000 2.113 15 K HA -0.210 4.110 4.320 0.000 0.000 0.208 15 K C 2.072 178.644 176.600 -0.047 0.000 1.047 15 K CA 1.540 57.810 56.287 -0.027 0.000 0.928 15 K CB -0.157 32.330 32.500 -0.023 0.000 0.716 15 K HN 0.423 nan 8.250 nan 0.000 0.446 16 Q N -0.367 119.393 119.800 -0.067 0.000 2.124 16 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 16 Q C 1.716 177.665 176.000 -0.086 0.000 0.977 16 Q CA 1.691 57.447 55.803 -0.078 0.000 0.850 16 Q CB -0.047 28.633 28.738 -0.098 0.000 0.901 16 Q HN 0.411 nan 8.270 nan 0.000 0.429 17 V N -2.217 117.642 119.914 -0.092 0.000 3.620 17 V HA 0.143 4.263 4.120 0.000 0.000 0.286 17 V C 0.402 176.444 176.094 -0.087 0.000 1.288 17 V CA 0.170 62.394 62.300 -0.126 0.000 1.178 17 V CB -0.270 31.469 31.823 -0.141 0.000 0.986 17 V HN 0.408 nan 8.190 nan 0.000 0.431 18 N N -0.244 118.427 118.700 -0.050 0.000 2.818 18 N HA -0.148 4.593 4.740 0.000 0.000 0.250 18 N C -0.075 175.461 175.510 0.043 0.000 1.108 18 N CA 1.030 54.070 53.050 -0.017 0.000 0.745 18 N CB -1.171 37.298 38.487 -0.031 0.000 1.104 18 N HN 0.518 nan 8.380 nan 0.000 0.557 19 V N 2.142 122.088 119.914 0.053 0.000 2.258 19 V HA 0.183 4.303 4.120 0.000 0.000 0.258 19 V C 1.202 177.297 176.094 0.001 0.000 1.121 19 V CA -0.408 61.961 62.300 0.114 0.000 0.942 19 V CB 0.906 32.776 31.823 0.078 0.000 1.170 19 V HN 0.179 nan 8.190 nan 0.000 0.487 20 N N 2.291 120.998 118.700 0.012 0.000 2.398 20 N HA 0.029 4.770 4.740 0.000 0.000 0.188 20 N C 0.467 175.793 175.510 -0.307 0.000 1.122 20 N CA 0.241 53.226 53.050 -0.109 0.000 0.866 20 N CB 0.757 39.201 38.487 -0.073 0.000 0.970 20 N HN 0.499 nan 8.380 nan 0.000 0.462 21 T N 0.767 115.005 114.554 -0.526 0.000 2.881 21 T HA 0.421 4.771 4.350 0.000 0.000 0.290 21 T C -0.288 173.764 174.700 -1.080 0.000 1.000 21 T CA -0.456 61.080 62.100 -0.940 0.000 0.978 21 T CB 2.780 70.842 68.868 -1.344 0.000 0.997 21 T HN -0.330 nan 8.240 nan 0.000 0.443 22 V N 3.852 123.249 119.914 -0.862 0.000 2.547 22 V HA 0.657 4.777 4.120 0.000 0.000 0.299 22 V C -0.848 174.669 176.094 -0.961 0.000 1.040 22 V CA -0.810 61.120 62.300 -0.616 0.000 0.913 22 V CB 1.257 33.105 31.823 0.042 0.000 0.992 22 V HN 0.736 nan 8.190 nan 0.000 0.449 23 F N 1.426 121.184 119.950 -0.320 0.000 2.523 23 F HA 0.961 5.488 4.527 0.000 0.000 0.329 23 F C 0.826 176.363 175.800 -0.439 0.000 1.061 23 F CA 0.261 57.999 58.000 -0.436 0.000 0.967 23 F CB 1.947 40.801 39.000 -0.243 0.000 1.218 23 F HN 0.858 nan 8.300 nan 0.000 0.480 24 G N 0.459 109.099 108.800 -0.267 0.000 2.293 24 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 24 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 24 G C -2.464 172.470 174.900 0.057 0.000 1.299 24 G CA -1.120 43.956 45.100 -0.040 0.000 1.018 24 G HN 0.563 nan 8.290 nan 0.000 0.478 25 L N 1.456 122.925 121.223 0.410 0.000 2.472 25 L HA 0.638 4.978 4.340 0.000 0.000 0.260 25 L C -1.999 175.132 176.870 0.434 0.000 0.963 25 L CA -1.393 53.723 54.840 0.460 0.000 0.829 25 L CB 2.546 44.729 42.059 0.206 0.000 1.348 25 L HN 0.606 nan 8.230 nan 0.000 0.408 26 P HA 0.468 nan 4.420 nan 0.000 0.271 26 P C -0.309 177.032 177.300 0.068 0.000 1.233 26 P CA 0.116 63.281 63.100 0.109 0.000 0.789 26 P CB 1.515 33.244 31.700 0.048 0.000 0.951 27 G N 0.132 108.940 108.800 0.014 0.000 2.360 27 G HA2 0.070 4.031 3.960 0.000 0.000 0.276 27 G HA3 0.070 4.031 3.960 0.000 0.000 0.276 27 G C -1.542 173.314 174.900 -0.073 0.000 1.256 27 G CA -0.570 44.515 45.100 -0.026 0.000 0.890 27 G HN 0.426 nan 8.290 nan 0.000 0.486 28 D N 0.424 120.716 120.400 -0.181 0.000 2.458 28 D HA 0.404 5.044 4.640 0.000 0.000 0.243 28 D C 0.722 176.796 176.300 -0.377 0.000 1.146 28 D CA 0.474 54.203 54.000 -0.452 0.000 0.877 28 D CB 0.075 40.403 40.800 -0.786 0.000 1.176 28 D HN 0.384 nan 8.370 nan 0.000 0.461 29 F N 0.352 120.336 119.950 0.057 0.000 2.935 29 F HA -0.314 4.214 4.527 0.001 0.000 0.317 29 F C 1.337 177.146 175.800 0.016 0.000 0.699 29 F CA 1.020 59.030 58.000 0.018 0.000 1.127 29 F CB -2.413 36.585 39.000 -0.004 0.000 1.491 29 F HN 0.653 nan 8.300 nan 0.000 0.337 30 N N -1.301 117.478 118.700 0.132 0.000 2.160 30 N HA 0.225 4.965 4.740 0.000 0.000 0.226 30 N C 1.146 176.667 175.510 0.019 0.000 1.256 30 N CA -0.239 52.859 53.050 0.081 0.000 0.890 30 N CB -0.004 38.530 38.487 0.078 0.000 1.116 30 N HN 0.237 nan 8.380 nan 0.000 0.517 31 L N 1.524 122.757 121.223 0.016 0.000 2.027 31 L HA -0.009 4.331 4.340 0.000 0.000 0.206 31 L C 2.765 179.625 176.870 -0.018 0.000 1.074 31 L CA 1.553 56.379 54.840 -0.023 0.000 0.745 31 L CB -0.678 41.376 42.059 -0.009 0.000 0.898 31 L HN 0.277 nan 8.230 nan 0.000 0.433 32 S N -0.943 114.768 115.700 0.017 0.000 2.368 32 S HA -0.149 4.321 4.470 0.000 0.000 0.224 32 S C 2.071 176.693 174.600 0.037 0.000 1.029 32 S CA 1.038 59.250 58.200 0.020 0.000 0.988 32 S CB -0.367 62.851 63.200 0.029 0.000 0.838 32 S HN 0.402 nan 8.310 nan 0.000 0.462 33 L N 0.572 121.829 121.223 0.058 0.000 2.042 33 L HA -0.095 4.245 4.340 0.000 0.000 0.210 33 L C 2.134 179.098 176.870 0.156 0.000 1.076 33 L CA 1.583 56.495 54.840 0.121 0.000 0.749 33 L CB -0.523 41.601 42.059 0.110 0.000 0.893 33 L HN 0.370 nan 8.230 nan 0.000 0.432 34 L N 0.093 121.319 121.223 0.004 0.000 2.275 34 L HA -0.210 4.130 4.340 0.000 0.000 0.215 34 L C 2.184 178.964 176.870 -0.150 0.000 1.119 34 L CA 1.365 56.097 54.840 -0.180 0.000 0.790 34 L CB -0.751 41.070 42.059 -0.397 0.000 0.919 34 L HN 0.271 nan 8.230 nan 0.000 0.443 35 D N -0.535 119.841 120.400 -0.040 0.000 2.144 35 D HA -0.182 4.458 4.640 0.000 0.000 0.199 35 D C 2.102 178.398 176.300 -0.007 0.000 0.984 35 D CA 0.866 54.875 54.000 0.014 0.000 0.834 35 D CB 0.117 40.916 40.800 -0.001 0.000 0.955 35 D HN 0.137 nan 8.370 nan 0.000 0.465 36 K N 1.332 121.714 120.400 -0.030 0.000 2.020 36 K HA -0.129 4.191 4.320 0.000 0.000 0.212 36 K C 2.168 178.582 176.600 -0.311 0.000 1.050 36 K CA 0.412 56.681 56.287 -0.030 0.000 0.929 36 K CB -0.868 31.768 32.500 0.227 0.000 0.714 36 K HN 0.279 nan 8.250 nan 0.000 0.443 37 I N -0.505 119.452 120.570 -1.022 0.000 2.185 37 I HA -0.366 3.805 4.170 0.000 0.000 0.246 37 I C 1.341 177.090 176.117 -0.612 0.000 1.088 37 I CA 1.711 62.203 61.300 -1.347 0.000 1.347 37 I CB -0.116 36.828 38.000 -1.759 0.000 1.041 37 I HN 0.173 nan 8.210 nan 0.000 0.415 38 Y N 1.496 121.592 120.300 -0.341 0.000 2.651 38 Y HA -0.131 4.420 4.550 0.000 0.000 0.296 38 Y C 2.374 178.199 175.900 -0.125 0.000 1.150 38 Y CA 1.215 59.208 58.100 -0.179 0.000 1.348 38 Y CB -0.364 38.011 38.460 -0.143 0.000 0.983 38 Y HN 0.375 nan 8.280 nan 0.000 0.555 39 E N -0.815 119.373 120.200 -0.020 0.000 2.318 39 E HA 0.033 4.383 4.350 0.000 0.000 0.193 39 E C -0.067 176.525 176.600 -0.013 0.000 0.998 39 E CA 0.122 56.522 56.400 0.000 0.000 0.859 39 E CB 0.368 30.073 29.700 0.009 0.000 0.812 39 E HN -0.006 nan 8.360 nan 0.000 0.492 40 V N 3.780 123.663 119.914 -0.051 0.000 2.432 40 V HA 0.000 4.120 4.120 0.000 0.000 0.275 40 V C 0.264 176.333 176.094 -0.041 0.000 1.043 40 V CA -0.704 61.576 62.300 -0.033 0.000 0.925 40 V CB 1.264 33.077 31.823 -0.017 0.000 0.985 40 V HN 0.178 nan 8.190 nan 0.000 0.466 41 E N 4.390 124.577 120.200 -0.022 0.000 2.480 41 E HA 0.120 4.471 4.350 0.000 0.000 0.258 41 E C 0.952 177.533 176.600 -0.032 0.000 0.984 41 E CA 0.626 57.014 56.400 -0.019 0.000 0.930 41 E CB 0.507 30.200 29.700 -0.011 0.000 0.936 41 E HN 1.132 nan 8.360 nan 0.000 0.466 42 G N 3.463 112.243 108.800 -0.033 0.000 2.179 42 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 42 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 42 G C 0.149 174.995 174.900 -0.090 0.000 0.977 42 G CA 0.454 45.525 45.100 -0.048 0.000 0.641 42 G HN 0.469 nan 8.290 nan 0.000 0.533 43 M N 0.303 119.836 119.600 -0.111 0.000 2.314 43 M HA 0.596 5.076 4.480 0.000 0.000 0.342 43 M C 0.756 176.922 176.300 -0.223 0.000 1.171 43 M CA -0.468 54.725 55.300 -0.178 0.000 1.098 43 M CB 1.319 33.801 32.600 -0.196 0.000 1.559 43 M HN 0.581 nan 8.290 nan 0.000 0.459 44 R N 1.068 121.391 120.500 -0.296 0.000 2.836 44 R HA 0.589 4.929 4.340 0.000 0.000 0.269 44 R C -1.652 174.490 176.300 -0.264 0.000 1.010 44 R CA -0.932 55.013 56.100 -0.257 0.000 0.930 44 R CB 1.990 32.092 30.300 -0.330 0.000 1.218 44 R HN 0.821 nan 8.270 nan 0.000 0.473 45 W N 2.622 123.757 121.300 -0.275 0.000 2.336 45 W HA 0.394 5.054 4.660 0.000 0.000 0.315 45 W C 0.067 176.654 176.519 0.113 0.000 1.016 45 W CA -0.320 56.912 57.345 -0.189 0.000 1.318 45 W CB 1.716 31.064 29.460 -0.187 0.000 1.247 45 W HN 0.989 nan 8.180 nan 0.000 0.414 46 A N 4.606 127.122 122.820 -0.505 0.000 1.915 46 A HA -0.073 4.247 4.320 0.000 0.000 0.220 46 A C 1.624 179.307 177.584 0.166 0.000 1.198 46 A CA 2.336 54.301 52.037 -0.121 0.000 0.647 46 A CB -1.336 17.630 19.000 -0.056 0.000 0.825 46 A HN 1.691 nan 8.150 nan 0.000 0.456 47 G N -0.722 107.804 108.800 -0.457 0.000 2.401 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.283 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.283 47 G C -0.298 174.623 174.900 0.036 0.000 1.117 47 G CA 0.277 45.353 45.100 -0.040 0.000 1.051 47 G HN 0.760 nan 8.290 nan 0.000 0.510 48 N N -0.359 118.305 118.700 -0.060 0.000 2.354 48 N HA 0.554 5.294 4.740 0.000 0.000 0.246 48 N C 1.204 176.724 175.510 0.016 0.000 1.285 48 N CA 0.595 53.644 53.050 -0.002 0.000 0.925 48 N CB 0.616 39.088 38.487 -0.025 0.000 1.174 48 N HN 0.685 nan 8.380 nan 0.000 0.478 49 A N 0.424 123.236 122.820 -0.013 0.000 2.535 49 A HA 0.266 4.586 4.320 0.000 0.000 0.273 49 A C 0.051 177.627 177.584 -0.015 0.000 1.267 49 A CA 0.028 52.053 52.037 -0.020 0.000 0.940 49 A CB -0.434 18.523 19.000 -0.072 0.000 1.101 49 A HN 0.606 nan 8.150 nan 0.000 0.521 50 N N -0.449 118.243 118.700 -0.014 0.000 3.270 50 N HA 0.046 4.786 4.740 0.000 0.000 0.227 50 N C -0.365 175.120 175.510 -0.043 0.000 1.071 50 N CA -0.108 52.929 53.050 -0.021 0.000 1.073 50 N CB 1.132 39.607 38.487 -0.020 0.000 1.633 50 N HN -0.030 nan 8.380 nan 0.000 0.664 51 E N 1.873 122.048 120.200 -0.041 0.000 2.209 51 E HA -0.066 4.284 4.350 0.000 0.000 0.196 51 E C 1.554 178.073 176.600 -0.135 0.000 0.993 51 E CA 0.882 57.247 56.400 -0.059 0.000 0.819 51 E CB 0.303 29.979 29.700 -0.041 0.000 0.745 51 E HN 0.545 nan 8.360 nan 0.000 0.477 52 L N 0.387 121.511 121.223 -0.166 0.000 2.022 52 L HA -0.151 4.190 4.340 0.000 0.000 0.204 52 L C 1.514 178.135 176.870 -0.414 0.000 1.076 52 L CA 1.138 55.776 54.840 -0.337 0.000 0.749 52 L CB -0.226 41.663 42.059 -0.283 0.000 0.903 52 L HN 0.141 nan 8.230 nan 0.000 0.439 53 N N 0.676 119.269 118.700 -0.178 0.000 2.132 53 N HA -0.212 4.529 4.740 0.000 0.000 0.191 53 N C 1.666 177.115 175.510 -0.101 0.000 1.015 53 N CA 1.599 54.630 53.050 -0.031 0.000 0.864 53 N CB -0.456 38.032 38.487 0.001 0.000 1.006 53 N HN 0.445 nan 8.380 nan 0.000 0.430 54 A N 0.627 123.367 122.820 -0.133 0.000 1.898 54 A HA 0.100 4.420 4.320 0.000 0.000 0.216 54 A C 2.341 179.803 177.584 -0.202 0.000 1.181 54 A CA 1.801 53.748 52.037 -0.151 0.000 0.620 54 A CB -0.885 18.078 19.000 -0.063 0.000 0.819 54 A HN 0.311 nan 8.150 nan 0.000 0.442 55 A N -1.313 121.388 122.820 -0.198 0.000 1.933 55 A HA -0.052 4.269 4.320 0.000 0.000 0.218 55 A C 2.080 179.633 177.584 -0.051 0.000 1.175 55 A CA 1.580 53.511 52.037 -0.176 0.000 0.628 55 A CB -0.724 18.128 19.000 -0.247 0.000 0.814 55 A HN 0.542 nan 8.150 nan 0.000 0.444 56 Y N -0.182 120.081 120.300 -0.062 0.000 2.133 56 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 56 Y C 3.007 178.776 175.900 -0.218 0.000 1.134 56 Y CA 0.301 58.382 58.100 -0.032 0.000 1.133 56 Y CB -1.274 37.155 38.460 -0.052 0.000 0.987 56 Y HN 0.315 nan 8.280 nan 0.000 0.502 57 A N 0.254 122.949 122.820 -0.207 0.000 1.917 57 A HA -0.203 4.117 4.320 0.000 0.000 0.219 57 A C 2.502 179.669 177.584 -0.694 0.000 1.182 57 A CA 2.306 54.025 52.037 -0.530 0.000 0.633 57 A CB -1.294 17.217 19.000 -0.815 0.000 0.819 57 A HN 0.407 nan 8.150 nan 0.000 0.448 58 A N -0.598 121.804 122.820 -0.696 0.000 2.019 58 A HA -0.205 4.115 4.320 0.000 0.000 0.219 58 A C 1.936 179.557 177.584 0.061 0.000 1.164 58 A CA 1.923 53.806 52.037 -0.255 0.000 0.644 58 A CB -0.487 18.519 19.000 0.010 0.000 0.805 58 A HN 0.614 nan 8.150 nan 0.000 0.449 59 D N -0.365 120.078 120.400 0.072 0.000 2.103 59 D HA -0.062 4.579 4.640 0.000 0.000 0.199 59 D C 2.123 178.528 176.300 0.176 0.000 0.978 59 D CA 1.487 55.603 54.000 0.193 0.000 0.829 59 D CB -0.432 40.587 40.800 0.366 0.000 0.981 59 D HN 0.308 nan 8.370 nan 0.000 0.464 60 G N -0.475 108.371 108.800 0.077 0.000 2.440 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 60 G C 1.667 176.611 174.900 0.074 0.000 1.154 60 G CA 0.939 46.057 45.100 0.030 0.000 0.767 60 G HN 0.364 nan 8.290 nan 0.000 0.552 61 Y N 1.915 122.219 120.300 0.008 0.000 2.165 61 Y HA -0.048 4.502 4.550 0.000 0.000 0.286 61 Y C 2.980 178.931 175.900 0.085 0.000 1.155 61 Y CA 1.592 59.756 58.100 0.106 0.000 1.164 61 Y CB -0.283 38.369 38.460 0.320 0.000 0.978 61 Y HN 0.264 nan 8.280 nan 0.000 0.513 62 A N 0.581 123.570 122.820 0.281 0.000 1.858 62 A HA -0.228 4.093 4.320 0.000 0.000 0.216 62 A C 2.261 179.881 177.584 0.060 0.000 1.190 62 A CA 1.954 54.105 52.037 0.190 0.000 0.617 62 A CB -0.725 18.390 19.000 0.192 0.000 0.827 62 A HN 0.533 nan 8.150 nan 0.000 0.443 63 R N -0.711 119.825 120.500 0.059 0.000 2.119 63 R HA -0.159 4.181 4.340 0.000 0.000 0.246 63 R C 1.846 178.024 176.300 -0.203 0.000 1.146 63 R CA 1.663 57.773 56.100 0.016 0.000 0.962 63 R CB -0.420 29.933 30.300 0.087 0.000 0.863 63 R HN 0.484 nan 8.270 nan 0.000 0.442 64 I N 0.068 120.471 120.570 -0.278 0.000 2.429 64 I HA -0.084 4.087 4.170 0.000 0.000 0.247 64 I C 1.980 177.916 176.117 -0.300 0.000 1.099 64 I CA 1.114 62.174 61.300 -0.399 0.000 1.422 64 I CB -0.545 37.239 38.000 -0.359 0.000 1.112 64 I HN -0.024 nan 8.210 nan 0.000 0.430 65 K N 0.274 120.471 120.400 -0.338 0.000 2.361 65 K HA 0.144 4.464 4.320 0.000 0.000 0.196 65 K C 1.274 177.827 176.600 -0.078 0.000 1.039 65 K CA 1.043 57.152 56.287 -0.297 0.000 1.001 65 K CB 0.338 32.470 32.500 -0.613 0.000 0.795 65 K HN 0.393 nan 8.250 nan 0.000 0.495 66 G N -0.281 108.518 108.800 -0.002 0.000 2.909 66 G HA2 -0.151 3.810 3.960 0.000 0.000 0.198 66 G HA3 -0.151 3.810 3.960 0.000 0.000 0.198 66 G C -0.039 174.975 174.900 0.189 0.000 1.124 66 G CA 0.039 45.224 45.100 0.141 0.000 0.796 66 G HN 0.337 nan 8.290 nan 0.000 0.489 67 M N -0.525 119.210 119.600 0.225 0.000 2.833 67 M HA 0.772 5.253 4.480 0.000 0.000 0.270 67 M C -0.554 175.931 176.300 0.308 0.000 1.209 67 M CA -0.038 55.410 55.300 0.246 0.000 0.826 67 M CB 1.865 34.650 32.600 0.308 0.000 1.657 67 M HN 1.166 nan 8.290 nan 0.000 0.492 68 S N 0.106 115.975 115.700 0.282 0.000 2.794 68 S HA 0.905 5.376 4.470 0.000 0.000 0.299 68 S C -1.390 173.315 174.600 0.175 0.000 1.179 68 S CA -0.563 57.816 58.200 0.299 0.000 0.838 68 S CB 1.740 65.189 63.200 0.415 0.000 1.206 68 S HN 1.540 nan 8.310 nan 0.000 0.523 69 C N 1.184 120.562 119.300 0.131 0.000 2.931 69 C HA 0.756 5.217 4.460 0.000 0.000 0.370 69 C C -1.154 173.915 174.990 0.131 0.000 1.071 69 C CA -0.538 58.543 59.018 0.105 0.000 1.266 69 C CB -0.121 27.645 27.740 0.045 0.000 1.691 69 C HN 1.034 nan 8.230 nan 0.000 0.511 70 I N 6.451 127.120 120.570 0.165 0.000 2.569 70 I HA 0.708 4.878 4.170 0.000 0.000 0.296 70 I C -1.234 175.033 176.117 0.251 0.000 1.028 70 I CA -1.034 60.378 61.300 0.186 0.000 1.082 70 I CB 1.578 39.641 38.000 0.106 0.000 1.264 70 I HN 0.705 nan 8.210 nan 0.000 0.429 71 I N 6.901 127.651 120.570 0.301 0.000 2.382 71 I HA 0.355 4.525 4.170 0.000 0.000 0.286 71 I C 0.049 176.365 176.117 0.333 0.000 1.002 71 I CA -0.330 61.167 61.300 0.330 0.000 1.135 71 I CB 1.862 40.101 38.000 0.398 0.000 1.288 71 I HN 0.625 nan 8.210 nan 0.000 0.448 72 T N 0.639 115.362 114.554 0.282 0.000 2.905 72 T HA 0.483 4.834 4.350 0.000 0.000 0.283 72 T C -0.146 174.640 174.700 0.142 0.000 1.031 72 T CA -0.727 61.510 62.100 0.229 0.000 1.002 72 T CB 2.093 71.132 68.868 0.284 0.000 1.200 72 T HN 0.451 nan 8.240 nan 0.000 0.560 73 T N 0.104 114.701 114.554 0.072 0.000 2.929 73 T HA 0.494 4.845 4.350 0.000 0.000 0.284 73 T C -0.487 174.224 174.700 0.019 0.000 1.014 73 T CA -0.879 61.238 62.100 0.027 0.000 1.051 73 T CB 0.128 68.946 68.868 -0.082 0.000 1.028 73 T HN 0.535 nan 8.240 nan 0.000 0.485 74 F N 4.019 123.951 119.950 -0.031 0.000 2.604 74 F HA 0.336 4.863 4.527 0.000 0.000 0.393 74 F C 1.401 177.117 175.800 -0.141 0.000 1.043 74 F CA 1.589 59.622 58.000 0.054 0.000 1.227 74 F CB -0.518 38.669 39.000 0.311 0.000 1.016 74 F HN 1.012 nan 8.300 nan 0.000 0.556 75 G N 4.132 112.293 108.800 -1.066 0.000 5.206 75 G HA2 -0.392 3.568 3.960 0.000 0.000 0.328 75 G HA3 -0.392 3.568 3.960 0.000 0.000 0.328 75 G C 1.056 175.454 174.900 -0.836 0.000 1.382 75 G CA 1.253 45.458 45.100 -1.492 0.000 0.994 75 G HN 1.583 nan 8.290 nan 0.000 0.800 76 V N 0.020 119.585 119.914 -0.582 0.000 2.490 76 V HA 0.299 4.419 4.120 0.000 0.000 0.250 76 V C 2.668 178.601 176.094 -0.268 0.000 1.061 76 V CA 2.643 64.712 62.300 -0.385 0.000 1.064 76 V CB -1.332 30.256 31.823 -0.392 0.000 0.670 76 V HN 1.477 nan 8.190 nan 0.000 0.461 77 G N 1.459 110.112 108.800 -0.246 0.000 2.439 77 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 77 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 77 G C 1.458 176.340 174.900 -0.030 0.000 1.199 77 G CA 0.765 45.804 45.100 -0.103 0.000 0.807 77 G HN 0.728 nan 8.290 nan 0.000 0.537 78 E N 0.579 120.774 120.200 -0.008 0.000 2.097 78 E HA -0.132 4.219 4.350 0.000 0.000 0.196 78 E C 2.363 179.019 176.600 0.094 0.000 1.000 78 E CA 0.961 57.459 56.400 0.162 0.000 0.804 78 E CB -0.573 29.219 29.700 0.152 0.000 0.740 78 E HN 0.411 nan 8.360 nan 0.000 0.454 79 L N 1.245 122.422 121.223 -0.077 0.000 2.191 79 L HA -0.106 4.235 4.340 0.000 0.000 0.212 79 L C 2.469 179.317 176.870 -0.036 0.000 1.103 79 L CA 1.057 55.862 54.840 -0.059 0.000 0.769 79 L CB -0.293 41.683 42.059 -0.140 0.000 0.908 79 L HN 0.182 nan 8.230 nan 0.000 0.438 80 S N 0.057 115.724 115.700 -0.054 0.000 2.406 80 S HA -0.059 4.412 4.470 0.000 0.000 0.228 80 S C 2.033 176.591 174.600 -0.071 0.000 1.020 80 S CA 1.046 59.213 58.200 -0.054 0.000 0.965 80 S CB -0.072 63.092 63.200 -0.061 0.000 0.798 80 S HN 0.491 nan 8.310 nan 0.000 0.488 81 A N 0.824 123.601 122.820 -0.071 0.000 2.169 81 A HA 0.227 4.547 4.320 0.000 0.000 0.212 81 A C 1.770 179.286 177.584 -0.113 0.000 1.153 81 A CA 0.239 52.191 52.037 -0.142 0.000 0.756 81 A CB -0.380 18.491 19.000 -0.214 0.000 0.813 81 A HN 0.315 nan 8.150 nan 0.000 0.471 82 L N 0.904 122.110 121.223 -0.029 0.000 2.021 82 L HA -0.282 4.058 4.340 0.000 0.000 0.215 82 L C 2.323 179.195 176.870 0.004 0.000 1.074 82 L CA 2.237 57.081 54.840 0.006 0.000 0.760 82 L CB -1.063 41.018 42.059 0.037 0.000 0.889 82 L HN 0.667 nan 8.230 nan 0.000 0.433 83 N N -0.763 117.962 118.700 0.042 0.000 2.149 83 N HA -0.179 4.561 4.740 0.000 0.000 0.188 83 N C 1.796 177.393 175.510 0.146 0.000 1.019 83 N CA 1.247 54.396 53.050 0.165 0.000 0.857 83 N CB -0.121 38.492 38.487 0.210 0.000 0.997 83 N HN 0.439 nan 8.380 nan 0.000 0.426 84 G N 0.896 109.693 108.800 -0.006 0.000 2.448 84 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 84 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 84 G C 1.554 176.452 174.900 -0.004 0.000 1.135 84 G CA 0.104 45.221 45.100 0.029 0.000 0.784 84 G HN 0.228 nan 8.290 nan 0.000 0.543 85 I N 1.654 122.184 120.570 -0.068 0.000 2.235 85 I HA -0.010 4.160 4.170 0.000 0.000 0.241 85 I C 3.272 179.306 176.117 -0.139 0.000 1.085 85 I CA 1.103 62.364 61.300 -0.065 0.000 1.378 85 I CB -1.421 36.562 38.000 -0.029 0.000 1.076 85 I HN 0.237 nan 8.210 nan 0.000 0.415 86 A N 1.354 124.040 122.820 -0.224 0.000 1.903 86 A HA -0.228 4.092 4.320 0.000 0.000 0.219 86 A C 2.479 179.518 177.584 -0.909 0.000 1.191 86 A CA 2.400 54.147 52.037 -0.484 0.000 0.638 86 A CB -1.511 17.204 19.000 -0.475 0.000 0.823 86 A HN 0.466 nan 8.150 nan 0.000 0.451 87 G N -1.180 106.987 108.800 -1.055 0.000 2.418 87 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 87 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 87 G C 1.774 176.427 174.900 -0.412 0.000 1.158 87 G CA 1.329 45.761 45.100 -1.113 0.000 0.771 87 G HN 0.533 nan 8.290 nan 0.000 0.545 88 S N -0.622 114.961 115.700 -0.195 0.000 2.428 88 S HA -0.055 4.416 4.470 0.000 0.000 0.230 88 S C 1.871 176.424 174.600 -0.080 0.000 1.014 88 S CA 0.785 58.951 58.200 -0.058 0.000 0.957 88 S CB -0.304 62.912 63.200 0.027 0.000 0.784 88 S HN 0.545 nan 8.310 nan 0.000 0.499 89 Y N 2.355 122.514 120.300 -0.235 0.000 2.220 89 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 89 Y C 2.366 178.116 175.900 -0.250 0.000 1.129 89 Y CA 0.826 58.789 58.100 -0.229 0.000 1.161 89 Y CB -0.666 37.657 38.460 -0.228 0.000 0.997 89 Y HN 0.206 nan 8.280 nan 0.000 0.522 90 A N 0.189 122.887 122.820 -0.204 0.000 1.898 90 A HA -0.154 4.167 4.320 0.000 0.000 0.216 90 A C 1.801 179.382 177.584 -0.006 0.000 1.181 90 A CA 1.792 53.756 52.037 -0.122 0.000 0.620 90 A CB -0.537 18.407 19.000 -0.093 0.000 0.819 90 A HN 0.582 nan 8.150 nan 0.000 0.442 91 E N -0.580 119.622 120.200 0.002 0.000 2.394 91 E HA 0.099 4.450 4.350 0.000 0.000 0.191 91 E C -0.949 175.775 176.600 0.207 0.000 1.044 91 E CA -0.331 56.145 56.400 0.127 0.000 0.939 91 E CB -0.177 29.571 29.700 0.079 0.000 1.089 91 E HN 0.620 nan 8.360 nan 0.000 0.456 92 H N -0.849 118.186 119.070 -0.057 0.000 2.680 92 H HA -0.135 4.422 4.556 0.000 0.000 0.328 92 H C -0.885 174.455 175.328 0.019 0.000 1.139 92 H CA 0.183 56.216 56.048 -0.024 0.000 1.124 92 H CB -1.614 28.189 29.762 0.068 0.000 1.584 92 H HN -0.018 nan 8.280 nan 0.000 0.410 93 V N 0.275 120.215 119.914 0.044 0.000 2.448 93 V HA 0.404 4.524 4.120 0.000 0.000 0.295 93 V C 1.108 177.229 176.094 0.044 0.000 1.025 93 V CA -0.214 62.127 62.300 0.068 0.000 0.859 93 V CB 2.089 33.972 31.823 0.099 0.000 0.988 93 V HN 0.588 nan 8.190 nan 0.000 0.431 94 G N 3.585 112.411 108.800 0.042 0.000 2.396 94 G HA2 0.469 4.430 3.960 0.000 0.000 0.292 94 G HA3 0.469 4.430 3.960 0.000 0.000 0.292 94 G C -0.662 174.304 174.900 0.110 0.000 1.106 94 G CA -0.006 45.128 45.100 0.056 0.000 1.055 94 G HN 0.537 nan 8.290 nan 0.000 0.424 95 V N 4.396 124.376 119.914 0.111 0.000 2.525 95 V HA 0.255 4.376 4.120 0.000 0.000 0.299 95 V C -0.567 175.608 176.094 0.134 0.000 1.034 95 V CA -0.888 61.489 62.300 0.128 0.000 0.863 95 V CB 1.850 33.739 31.823 0.111 0.000 0.999 95 V HN 0.640 nan 8.190 nan 0.000 0.423 96 L N 5.438 126.742 121.223 0.135 0.000 2.268 96 L HA 0.431 4.772 4.340 0.000 0.000 0.289 96 L C 0.015 176.982 176.870 0.160 0.000 1.064 96 L CA 0.235 55.152 54.840 0.128 0.000 0.824 96 L CB 0.190 42.302 42.059 0.088 0.000 1.202 96 L HN 0.726 nan 8.230 nan 0.000 0.433 97 H N 4.614 123.708 119.070 0.040 0.000 2.782 97 H HA 0.472 5.028 4.556 0.000 0.000 0.285 97 H C -1.175 174.078 175.328 -0.125 0.000 1.093 97 H CA -0.806 55.244 56.048 0.003 0.000 1.410 97 H CB 0.834 30.630 29.762 0.058 0.000 1.439 97 H HN 0.454 nan 8.280 nan 0.000 0.469 98 V N 7.167 127.092 119.914 0.018 0.000 2.384 98 V HA 0.150 4.270 4.120 0.000 0.000 0.287 98 V C -0.161 175.819 176.094 -0.191 0.000 1.020 98 V CA -0.722 61.473 62.300 -0.174 0.000 0.850 98 V CB 1.286 33.068 31.823 -0.068 0.000 0.987 98 V HN 0.524 nan 8.190 nan 0.000 0.436 99 V N 4.338 124.040 119.914 -0.354 0.000 2.513 99 V HA 0.883 5.004 4.120 0.000 0.000 0.299 99 V C 0.615 176.704 176.094 -0.008 0.000 1.035 99 V CA -0.061 62.145 62.300 -0.155 0.000 0.889 99 V CB 1.755 33.476 31.823 -0.170 0.000 0.988 99 V HN 0.953 nan 8.190 nan 0.000 0.440 100 G N 5.694 114.557 108.800 0.105 0.000 2.372 100 G HA2 0.496 4.456 3.960 0.000 0.000 0.286 100 G HA3 0.496 4.456 3.960 0.000 0.000 0.286 100 G C -0.511 174.567 174.900 0.296 0.000 1.153 100 G CA -0.162 45.037 45.100 0.165 0.000 0.985 100 G HN 0.870 nan 8.290 nan 0.000 0.429 101 V N 5.556 125.562 119.914 0.154 0.000 2.713 101 V HA 0.414 4.535 4.120 0.000 0.000 0.307 101 V C -1.551 174.319 176.094 -0.374 0.000 1.052 101 V CA -1.648 60.673 62.300 0.036 0.000 0.967 101 V CB 2.196 34.016 31.823 -0.005 0.000 1.019 101 V HN 0.627 nan 8.190 nan 0.000 0.459 102 P HA 0.045 nan 4.420 nan 0.000 0.269 102 P C -0.295 176.543 177.300 -0.771 0.000 1.217 102 P CA -0.083 62.085 63.100 -1.553 0.000 0.783 102 P CB 0.272 31.115 31.700 -1.428 0.000 0.898 103 S N 1.106 116.417 115.700 -0.649 0.000 2.558 103 S HA 0.046 4.516 4.470 0.000 0.000 0.288 103 S C 0.455 174.877 174.600 -0.298 0.000 1.318 103 S CA -0.581 57.402 58.200 -0.362 0.000 1.056 103 S CB -0.338 62.699 63.200 -0.271 0.000 0.853 103 S HN 0.462 nan 8.310 nan 0.000 0.505 104 I N 3.171 123.617 120.570 -0.206 0.000 2.322 104 I HA 0.330 4.500 4.170 0.000 0.000 0.292 104 I C 0.247 176.291 176.117 -0.121 0.000 1.060 104 I CA 0.231 61.438 61.300 -0.154 0.000 1.309 104 I CB 0.239 38.170 38.000 -0.115 0.000 1.415 104 I HN 0.833 nan 8.210 nan 0.000 0.492 105 S N 5.513 121.145 115.700 -0.113 0.000 2.638 105 S HA 0.743 5.213 4.470 0.000 0.000 0.298 105 S C 0.997 175.565 174.600 -0.053 0.000 1.111 105 S CA -0.272 57.879 58.200 -0.082 0.000 1.027 105 S CB 1.716 64.864 63.200 -0.087 0.000 1.064 105 S HN 0.778 nan 8.310 nan 0.000 0.525 106 A N 0.820 123.615 122.820 -0.041 0.000 2.119 106 A HA 0.146 4.466 4.320 0.000 0.000 0.217 106 A C 1.007 178.581 177.584 -0.018 0.000 1.153 106 A CA 0.719 52.739 52.037 -0.028 0.000 0.692 106 A CB -0.443 18.542 19.000 -0.025 0.000 0.799 106 A HN 0.856 nan 8.150 nan 0.000 0.458 107 Q N -2.246 117.543 119.800 -0.018 0.000 2.873 107 Q HA 0.653 4.994 4.340 0.000 0.000 0.297 107 Q C -0.465 175.538 176.000 0.004 0.000 1.064 107 Q CA -0.827 54.973 55.803 -0.005 0.000 0.816 107 Q CB 1.482 30.217 28.738 -0.005 0.000 1.481 107 Q HN 0.262 nan 8.270 nan 0.000 0.488 108 A N 1.061 123.894 122.820 0.022 0.000 2.524 108 A HA 0.071 4.391 4.320 0.000 0.000 0.250 108 A C -0.012 177.600 177.584 0.047 0.000 1.078 108 A CA 0.148 52.216 52.037 0.052 0.000 0.761 108 A CB -0.081 18.953 19.000 0.057 0.000 1.012 108 A HN 0.456 nan 8.150 nan 0.000 0.500 109 K N 2.363 122.803 120.400 0.066 0.000 2.715 109 K HA 0.120 4.440 4.320 0.000 0.000 0.248 109 K C 1.101 177.756 176.600 0.091 0.000 1.276 109 K CA 0.233 56.520 56.287 0.000 0.000 1.209 109 K CB -0.439 31.956 32.500 -0.175 0.000 1.509 109 K HN 0.768 nan 8.250 nan 0.000 0.261 110 Q N 0.586 120.434 119.800 0.080 0.000 2.197 110 Q HA -0.106 4.235 4.340 0.000 0.000 0.207 110 Q C 0.659 176.718 176.000 0.098 0.000 0.984 110 Q CA 1.567 57.427 55.803 0.095 0.000 0.869 110 Q CB 0.023 28.794 28.738 0.056 0.000 0.906 110 Q HN 0.586 nan 8.270 nan 0.000 0.426 111 L N 0.120 121.378 121.223 0.059 0.000 2.629 111 L HA 0.170 4.511 4.340 0.000 0.000 0.230 111 L C -0.153 176.756 176.870 0.066 0.000 1.151 111 L CA -0.562 54.311 54.840 0.055 0.000 0.924 111 L CB 0.099 42.174 42.059 0.026 0.000 1.137 111 L HN 0.155 nan 8.230 nan 0.000 0.457 112 L N 0.521 121.786 121.223 0.070 0.000 2.278 112 L HA 0.206 4.546 4.340 0.000 0.000 0.287 112 L C 0.224 177.246 176.870 0.252 0.000 1.072 112 L CA 0.653 55.528 54.840 0.059 0.000 0.819 112 L CB 0.872 42.759 42.059 -0.287 0.000 1.176 112 L HN 0.038 nan 8.230 nan 0.000 0.435 113 L N 3.089 124.464 121.223 0.252 0.000 2.688 113 L HA 0.194 4.535 4.340 0.000 0.000 0.216 113 L C 0.571 177.632 176.870 0.319 0.000 1.036 113 L CA -0.360 54.653 54.840 0.289 0.000 0.906 113 L CB 0.118 42.292 42.059 0.191 0.000 1.501 113 L HN 0.664 nan 8.230 nan 0.000 0.489 114 H N 1.369 120.499 119.070 0.100 0.000 3.064 114 H HA -0.061 4.495 4.556 0.000 0.000 0.329 114 H C -0.068 175.293 175.328 0.055 0.000 1.020 114 H CA 0.678 56.683 56.048 -0.072 0.000 1.402 114 H CB 0.261 29.856 29.762 -0.279 0.000 1.379 114 H HN 0.259 nan 8.280 nan 0.000 0.594 115 H N 0.814 119.892 119.070 0.014 0.000 2.903 115 H HA -0.169 4.387 4.556 0.000 0.000 0.285 115 H C 0.094 175.555 175.328 0.222 0.000 1.231 115 H CA 1.031 57.077 56.048 -0.003 0.000 1.135 115 H CB -1.971 27.782 29.762 -0.016 0.000 1.328 115 H HN 0.763 nan 8.280 nan 0.000 0.388 116 T N -3.485 111.312 114.554 0.405 0.000 2.901 116 T HA 0.532 4.882 4.350 0.000 0.000 0.293 116 T C 0.997 175.896 174.700 0.331 0.000 1.084 116 T CA -1.066 61.338 62.100 0.506 0.000 1.008 116 T CB 1.738 70.973 68.868 0.611 0.000 1.170 116 T HN -0.061 nan 8.240 nan 0.000 0.509 117 L N 1.587 122.971 121.223 0.268 0.000 2.551 117 L HA 0.306 4.647 4.340 0.000 0.000 0.228 117 L C 2.304 179.234 176.870 0.100 0.000 1.153 117 L CA 1.889 56.819 54.840 0.149 0.000 0.851 117 L CB -1.239 40.856 42.059 0.060 0.000 0.959 117 L HN 1.274 nan 8.230 nan 0.000 0.451 118 G N -0.254 108.619 108.800 0.121 0.000 2.179 118 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 118 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 118 G C 0.808 175.724 174.900 0.027 0.000 0.977 118 G CA 0.601 45.757 45.100 0.093 0.000 0.641 118 G HN 0.527 nan 8.290 nan 0.000 0.533 119 N N 0.543 119.222 118.700 -0.034 0.000 2.268 119 N HA 0.401 5.141 4.740 0.000 0.000 0.204 119 N C 1.707 177.114 175.510 -0.172 0.000 1.124 119 N CA 0.822 53.823 53.050 -0.081 0.000 0.838 119 N CB -0.059 38.377 38.487 -0.085 0.000 0.994 119 N HN 1.592 nan 8.380 nan 0.000 0.489 120 G N 0.254 108.898 108.800 -0.260 0.000 2.267 120 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 120 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 120 G C -0.254 173.979 174.900 -1.112 0.000 0.998 120 G CA 0.370 45.148 45.100 -0.537 0.000 0.620 120 G HN 0.632 nan 8.290 nan 0.000 0.529 121 D N 0.522 120.507 120.400 -0.693 0.000 2.359 121 D HA 0.471 5.112 4.640 0.000 0.000 0.250 121 D C 0.853 176.830 176.300 -0.538 0.000 1.264 121 D CA -0.643 53.023 54.000 -0.556 0.000 0.911 121 D CB -0.394 40.228 40.800 -0.297 0.000 1.056 121 D HN 0.132 nan 8.370 nan 0.000 0.499 122 F N 1.244 121.202 119.950 0.012 0.000 2.693 122 F HA 0.116 4.643 4.527 0.000 0.000 0.303 122 F C 2.208 178.055 175.800 0.079 0.000 1.097 122 F CA 0.020 58.078 58.000 0.097 0.000 1.330 122 F CB -0.194 38.882 39.000 0.126 0.000 1.067 122 F HN 0.367 nan 8.300 nan 0.000 0.565 123 T N -4.847 109.756 114.554 0.082 0.000 3.040 123 T HA 0.061 4.411 4.350 0.000 0.000 0.250 123 T C 1.915 176.608 174.700 -0.012 0.000 1.058 123 T CA 0.568 62.730 62.100 0.103 0.000 0.988 123 T CB -0.409 68.514 68.868 0.092 0.000 0.993 123 T HN 0.093 nan 8.240 nan 0.000 0.519 124 V N 1.284 121.069 119.914 -0.215 0.000 2.282 124 V HA -0.145 3.975 4.120 0.000 0.000 0.249 124 V C 2.029 177.986 176.094 -0.229 0.000 1.057 124 V CA 1.970 64.088 62.300 -0.304 0.000 1.032 124 V CB -0.869 30.673 31.823 -0.468 0.000 0.645 124 V HN 0.511 nan 8.190 nan 0.000 0.447 125 F N 0.238 120.218 119.950 0.050 0.000 2.234 125 F HA -0.043 4.484 4.527 0.000 0.000 0.299 125 F C 2.329 178.102 175.800 -0.044 0.000 1.087 125 F CA 1.710 59.716 58.000 0.009 0.000 1.340 125 F CB -1.434 37.572 39.000 0.010 0.000 1.031 125 F HN 0.439 nan 8.300 nan 0.000 0.500 126 H N 0.753 119.819 119.070 -0.007 0.000 2.299 126 H HA -0.005 4.551 4.556 0.000 0.000 0.302 126 H C 2.312 177.471 175.328 -0.283 0.000 1.078 126 H CA 1.809 57.667 56.048 -0.316 0.000 1.323 126 H CB -0.156 29.533 29.762 -0.121 0.000 1.381 126 H HN 0.016 nan 8.280 nan 0.000 0.498 127 R N -0.432 119.878 120.500 -0.317 0.000 2.117 127 R HA -0.173 4.167 4.340 0.000 0.000 0.243 127 R C 2.523 178.664 176.300 -0.265 0.000 1.143 127 R CA 1.933 57.836 56.100 -0.330 0.000 0.968 127 R CB -0.304 29.891 30.300 -0.174 0.000 0.863 127 R HN 0.426 nan 8.270 nan 0.000 0.444 128 M N -0.197 119.300 119.600 -0.172 0.000 2.099 128 M HA -0.124 4.356 4.480 0.000 0.000 0.262 128 M C 2.224 178.435 176.300 -0.149 0.000 1.067 128 M CA 1.541 56.776 55.300 -0.108 0.000 1.124 128 M CB -0.108 32.490 32.600 -0.003 0.000 1.353 128 M HN -0.005 nan 8.290 nan 0.000 0.410 129 S N 0.436 116.017 115.700 -0.200 0.000 2.500 129 S HA -0.021 4.450 4.470 0.000 0.000 0.239 129 S C 1.927 176.378 174.600 -0.247 0.000 0.989 129 S CA 0.869 58.954 58.200 -0.191 0.000 0.951 129 S CB -0.344 62.716 63.200 -0.233 0.000 0.759 129 S HN 0.513 nan 8.310 nan 0.000 0.523 130 A N 2.992 125.609 122.820 -0.338 0.000 1.940 130 A HA -0.161 4.159 4.320 0.000 0.000 0.219 130 A C 1.852 179.297 177.584 -0.233 0.000 1.176 130 A CA 1.436 53.296 52.037 -0.296 0.000 0.631 130 A CB -0.545 18.252 19.000 -0.337 0.000 0.814 130 A HN 0.551 nan 8.150 nan 0.000 0.446 131 N N 0.346 118.909 118.700 -0.229 0.000 2.364 131 N HA -0.093 4.647 4.740 0.000 0.000 0.183 131 N C 1.176 176.427 175.510 -0.431 0.000 1.022 131 N CA 1.653 54.553 53.050 -0.250 0.000 0.883 131 N CB -0.290 38.090 38.487 -0.178 0.000 0.965 131 N HN 0.814 nan 8.380 nan 0.000 0.438 132 I N -3.050 117.251 120.570 -0.449 0.000 3.707 132 I HA 0.373 4.544 4.170 0.000 0.000 0.330 132 I C -0.383 175.409 176.117 -0.541 0.000 1.572 132 I CA -0.383 60.478 61.300 -0.731 0.000 1.104 132 I CB 0.415 38.182 38.000 -0.388 0.000 1.240 132 I HN -0.282 nan 8.210 nan 0.000 0.475 133 S N 1.005 116.490 115.700 -0.358 0.000 2.526 133 S HA 0.268 4.739 4.470 0.000 0.000 0.293 133 S C 0.665 175.305 174.600 0.067 0.000 1.092 133 S CA -0.386 57.793 58.200 -0.035 0.000 0.980 133 S CB 2.660 65.882 63.200 0.036 0.000 1.048 133 S HN 0.394 nan 8.310 nan 0.000 0.483 134 E N 1.910 122.227 120.200 0.194 0.000 2.072 134 E HA -0.018 4.332 4.350 0.000 0.000 0.191 134 E C 0.611 177.279 176.600 0.113 0.000 0.985 134 E CA 1.336 57.845 56.400 0.181 0.000 0.801 134 E CB 0.240 30.026 29.700 0.142 0.000 0.750 134 E HN 0.538 nan 8.360 nan 0.000 0.452 135 T N -1.550 113.072 114.554 0.113 0.000 2.840 135 T HA 0.511 4.862 4.350 0.000 0.000 0.317 135 T C -1.545 173.245 174.700 0.150 0.000 1.401 135 T CA -0.195 61.969 62.100 0.106 0.000 1.028 135 T CB 1.192 70.120 68.868 0.100 0.000 1.317 135 T HN 0.164 nan 8.240 nan 0.000 0.495 136 T N -0.074 114.584 114.554 0.174 0.000 2.906 136 T HA 0.862 5.212 4.350 0.000 0.000 0.295 136 T C -0.982 173.866 174.700 0.247 0.000 1.061 136 T CA -0.741 61.538 62.100 0.298 0.000 1.000 136 T CB 1.758 70.885 68.868 0.431 0.000 1.103 136 T HN 1.093 nan 8.240 nan 0.000 0.486 137 A N 2.569 125.527 122.820 0.230 0.000 2.499 137 A HA 0.682 5.003 4.320 0.000 0.000 0.280 137 A C -0.698 176.904 177.584 0.031 0.000 1.135 137 A CA -0.733 51.366 52.037 0.103 0.000 0.744 137 A CB 1.195 20.236 19.000 0.068 0.000 1.213 137 A HN 0.863 nan 8.150 nan 0.000 0.434 138 M N 4.327 123.897 119.600 -0.050 0.000 2.152 138 M HA 0.470 4.950 4.480 0.000 0.000 0.354 138 M C -0.858 175.404 176.300 -0.062 0.000 1.173 138 M CA -0.682 54.553 55.300 -0.108 0.000 1.110 138 M CB -0.550 31.906 32.600 -0.241 0.000 1.366 138 M HN 0.570 nan 8.290 nan 0.000 0.415 139 I N 3.444 123.982 120.570 -0.054 0.000 2.648 139 I HA 0.085 4.255 4.170 0.000 0.000 0.284 139 I C 1.090 177.173 176.117 -0.058 0.000 1.153 139 I CA 0.322 61.591 61.300 -0.052 0.000 1.426 139 I CB 0.796 38.761 38.000 -0.059 0.000 1.381 139 I HN 0.828 nan 8.210 nan 0.000 0.571 140 T N -0.786 113.737 114.554 -0.051 0.000 2.989 140 T HA 0.121 4.471 4.350 0.000 0.000 0.250 140 T C -0.051 174.618 174.700 -0.052 0.000 0.981 140 T CA -0.276 61.793 62.100 -0.052 0.000 0.980 140 T CB 0.242 69.086 68.868 -0.040 0.000 1.133 140 T HN 0.650 nan 8.240 nan 0.000 0.489 141 D N 1.955 122.325 120.400 -0.050 0.000 2.757 141 D HA 0.296 4.936 4.640 0.000 0.000 0.249 141 D C 0.748 177.012 176.300 -0.059 0.000 1.168 141 D CA -1.045 52.924 54.000 -0.050 0.000 0.870 141 D CB 1.334 42.110 40.800 -0.040 0.000 1.411 141 D HN 0.198 nan 8.370 nan 0.000 0.525 142 I N -0.190 120.340 120.570 -0.066 0.000 3.102 142 I HA -0.006 4.164 4.170 0.000 0.000 0.278 142 I C 2.055 178.125 176.117 -0.078 0.000 1.316 142 I CA 0.710 61.960 61.300 -0.083 0.000 1.425 142 I CB -1.316 36.635 38.000 -0.082 0.000 1.073 142 I HN 0.458 nan 8.210 nan 0.000 0.503 143 A N 1.041 123.825 122.820 -0.059 0.000 2.076 143 A HA -0.118 4.202 4.320 0.000 0.000 0.220 143 A C 2.091 179.643 177.584 -0.053 0.000 1.160 143 A CA 2.129 54.136 52.037 -0.049 0.000 0.653 143 A CB -0.924 18.055 19.000 -0.036 0.000 0.801 143 A HN 0.647 nan 8.150 nan 0.000 0.455 144 T N -6.028 108.490 114.554 -0.061 0.000 3.407 144 T HA 0.539 4.890 4.350 0.000 0.000 0.308 144 T C 1.341 175.993 174.700 -0.079 0.000 0.919 144 T CA 0.827 62.892 62.100 -0.059 0.000 0.960 144 T CB -0.246 68.602 68.868 -0.034 0.000 1.193 144 T HN 0.544 nan 8.240 nan 0.000 0.568 145 A N 3.526 126.282 122.820 -0.106 0.000 1.903 145 A HA 0.017 4.337 4.320 0.000 0.000 0.219 145 A C 0.554 178.035 177.584 -0.173 0.000 1.191 145 A CA 1.876 53.837 52.037 -0.127 0.000 0.638 145 A CB -1.616 17.296 19.000 -0.146 0.000 0.823 145 A HN 0.572 nan 8.150 nan 0.000 0.451 146 P HA -0.150 nan 4.420 nan 0.000 0.216 146 P C 1.619 178.876 177.300 -0.071 0.000 1.153 146 P CA 1.992 64.851 63.100 -0.401 0.000 0.848 146 P CB -0.239 31.068 31.700 -0.654 0.000 0.787 147 A N 0.535 123.329 122.820 -0.044 0.000 1.940 147 A HA -0.189 4.131 4.320 0.000 0.000 0.219 147 A C 2.287 179.884 177.584 0.021 0.000 1.176 147 A CA 1.562 53.607 52.037 0.014 0.000 0.631 147 A CB -1.075 17.927 19.000 0.004 0.000 0.814 147 A HN 0.084 nan 8.150 nan 0.000 0.446 148 E N -0.296 119.902 120.200 -0.004 0.000 2.152 148 E HA -0.065 4.285 4.350 0.000 0.000 0.192 148 E C 1.936 178.550 176.600 0.022 0.000 0.983 148 E CA 0.708 57.113 56.400 0.007 0.000 0.818 148 E CB -0.246 29.447 29.700 -0.011 0.000 0.758 148 E HN 0.748 nan 8.360 nan 0.000 0.467 149 I N 1.136 121.720 120.570 0.024 0.000 2.193 149 I HA -0.242 3.929 4.170 0.000 0.000 0.240 149 I C 1.881 178.049 176.117 0.084 0.000 1.084 149 I CA 0.979 62.312 61.300 0.055 0.000 1.365 149 I CB -0.193 37.870 38.000 0.104 0.000 1.064 149 I HN -0.068 nan 8.210 nan 0.000 0.410 150 D N 0.676 121.147 120.400 0.119 0.000 2.133 150 D HA -0.246 4.394 4.640 0.000 0.000 0.192 150 D C 2.197 178.540 176.300 0.072 0.000 1.001 150 D CA 1.268 55.328 54.000 0.099 0.000 0.844 150 D CB -0.303 40.562 40.800 0.109 0.000 0.944 150 D HN 0.158 nan 8.370 nan 0.000 0.447 151 R N 0.095 120.635 120.500 0.066 0.000 2.083 151 R HA -0.144 4.196 4.340 0.000 0.000 0.237 151 R C 2.192 178.535 176.300 0.071 0.000 1.137 151 R CA 1.715 57.854 56.100 0.064 0.000 0.951 151 R CB -0.524 29.810 30.300 0.056 0.000 0.851 151 R HN 0.258 nan 8.270 nan 0.000 0.434 152 C N 0.158 119.498 119.300 0.067 0.000 2.422 152 C HA -0.019 4.441 4.460 0.000 0.000 0.279 152 C C 2.557 177.595 174.990 0.080 0.000 1.305 152 C CA 0.280 59.343 59.018 0.075 0.000 1.757 152 C CB -0.797 26.980 27.740 0.062 0.000 1.962 152 C HN 0.513 nan 8.230 nan 0.000 0.499 153 I N 0.438 121.051 120.570 0.072 0.000 2.233 153 I HA -0.150 4.020 4.170 0.000 0.000 0.243 153 I C 2.933 179.114 176.117 0.107 0.000 1.093 153 I CA 1.237 62.584 61.300 0.077 0.000 1.380 153 I CB -0.572 37.455 38.000 0.044 0.000 1.067 153 I HN 0.306 nan 8.210 nan 0.000 0.413 154 R N 0.680 121.237 120.500 0.095 0.000 2.073 154 R HA -0.171 4.169 4.340 0.000 0.000 0.234 154 R C 2.257 178.639 176.300 0.135 0.000 1.134 154 R CA 2.231 58.402 56.100 0.118 0.000 0.952 154 R CB -0.371 29.985 30.300 0.093 0.000 0.850 154 R HN 0.235 nan 8.270 nan 0.000 0.433 155 T N 0.366 114.985 114.554 0.108 0.000 2.684 155 T HA -0.136 4.215 4.350 0.000 0.000 0.267 155 T C 1.726 176.483 174.700 0.096 0.000 1.036 155 T CA 2.033 64.191 62.100 0.097 0.000 1.148 155 T CB -0.437 68.485 68.868 0.090 0.000 0.863 155 T HN 0.443 nan 8.240 nan 0.000 0.436 156 T N 1.040 115.660 114.554 0.110 0.000 2.607 156 T HA -0.167 4.183 4.350 0.000 0.000 0.267 156 T C 1.627 176.381 174.700 0.090 0.000 1.049 156 T CA 1.624 63.787 62.100 0.104 0.000 1.162 156 T CB -0.689 68.254 68.868 0.125 0.000 0.863 156 T HN 0.427 nan 8.240 nan 0.000 0.424 157 Y N 1.675 121.994 120.300 0.032 0.000 2.114 157 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 157 Y C 2.465 178.364 175.900 -0.002 0.000 1.143 157 Y CA 0.850 58.959 58.100 0.016 0.000 1.135 157 Y CB -0.761 37.710 38.460 0.019 0.000 0.980 157 Y HN -0.042 nan 8.280 nan 0.000 0.499 158 V N -0.195 119.744 119.914 0.043 0.000 2.287 158 V HA -0.338 3.782 4.120 0.000 0.000 0.248 158 V C 2.328 178.374 176.094 -0.080 0.000 1.053 158 V CA 2.752 65.048 62.300 -0.007 0.000 1.027 158 V CB -1.167 30.713 31.823 0.095 0.000 0.646 158 V HN 0.717 nan 8.190 nan 0.000 0.447 159 T N -3.746 110.787 114.554 -0.035 0.000 3.086 159 T HA 0.058 4.408 4.350 0.000 0.000 0.250 159 T C 0.692 175.363 174.700 -0.049 0.000 1.074 159 T CA -0.135 61.957 62.100 -0.014 0.000 0.988 159 T CB 0.103 68.992 68.868 0.034 0.000 0.988 159 T HN 0.410 nan 8.240 nan 0.000 0.530 160 Q N 1.045 120.773 119.800 -0.120 0.000 2.431 160 Q HA -0.162 4.178 4.340 0.000 0.000 0.344 160 Q C -0.543 175.420 176.000 -0.061 0.000 1.384 160 Q CA 0.974 56.707 55.803 -0.117 0.000 0.984 160 Q CB -1.309 27.297 28.738 -0.218 0.000 1.204 160 Q HN 0.734 nan 8.270 nan 0.000 0.392 161 R N -0.578 119.897 120.500 -0.041 0.000 2.643 161 R HA 0.426 4.767 4.340 0.000 0.000 0.269 161 R C -2.693 173.644 176.300 0.061 0.000 1.037 161 R CA -2.147 53.920 56.100 -0.055 0.000 0.894 161 R CB 1.680 31.888 30.300 -0.153 0.000 1.238 161 R HN -0.119 nan 8.270 nan 0.000 0.459 162 P HA -0.013 nan 4.420 nan 0.000 0.264 162 P C -0.921 176.483 177.300 0.173 0.000 1.183 162 P CA 0.050 63.241 63.100 0.151 0.000 0.763 162 P CB 0.539 32.335 31.700 0.160 0.000 0.807 163 V N 4.897 124.915 119.914 0.173 0.000 2.531 163 V HA 0.243 4.363 4.120 0.000 0.000 0.301 163 V C -0.727 175.502 176.094 0.225 0.000 1.034 163 V CA -0.698 61.711 62.300 0.182 0.000 0.865 163 V CB 1.443 33.349 31.823 0.139 0.000 0.995 163 V HN 0.392 nan 8.190 nan 0.000 0.424 164 Y N 5.496 125.868 120.300 0.120 0.000 2.365 164 Y HA 0.614 5.164 4.550 0.000 0.000 0.340 164 Y C -0.393 175.554 175.900 0.078 0.000 1.016 164 Y CA -0.265 57.903 58.100 0.113 0.000 1.196 164 Y CB 1.107 39.656 38.460 0.148 0.000 1.167 164 Y HN 0.578 nan 8.280 nan 0.000 0.509 165 L N 6.695 127.734 121.223 -0.306 0.000 2.388 165 L HA 0.577 4.917 4.340 0.000 0.000 0.267 165 L C -0.072 176.567 176.870 -0.385 0.000 0.995 165 L CA -0.580 54.134 54.840 -0.211 0.000 0.864 165 L CB 0.718 42.707 42.059 -0.116 0.000 1.216 165 L HN 0.870 nan 8.230 nan 0.000 0.430 166 G N 4.355 113.013 108.800 -0.236 0.000 2.325 166 G HA2 0.499 4.460 3.960 0.000 0.000 0.298 166 G HA3 0.499 4.460 3.960 0.000 0.000 0.298 166 G C -1.360 173.482 174.900 -0.096 0.000 1.134 166 G CA -0.342 44.664 45.100 -0.157 0.000 0.876 166 G HN 0.403 nan 8.290 nan 0.000 0.452 167 L N 4.695 125.870 121.223 -0.081 0.000 2.372 167 L HA 0.485 4.825 4.340 0.000 0.000 0.273 167 L C -2.364 174.471 176.870 -0.059 0.000 0.989 167 L CA -1.986 52.813 54.840 -0.068 0.000 0.841 167 L CB 2.492 44.510 42.059 -0.068 0.000 1.225 167 L HN 0.256 nan 8.230 nan 0.000 0.414 168 P HA 0.135 nan 4.420 nan 0.000 0.268 168 P C 0.077 177.312 177.300 -0.107 0.000 1.205 168 P CA 0.079 63.099 63.100 -0.134 0.000 0.771 168 P CB 1.011 32.624 31.700 -0.144 0.000 0.858 169 A N 4.335 127.073 122.820 -0.137 0.000 1.908 169 A HA -0.224 4.097 4.320 0.000 0.000 0.218 169 A C 1.820 179.367 177.584 -0.062 0.000 1.181 169 A CA 1.873 53.873 52.037 -0.061 0.000 0.627 169 A CB -1.369 17.607 19.000 -0.040 0.000 0.818 169 A HN 0.734 nan 8.150 nan 0.000 0.445 170 N N 0.390 119.029 118.700 -0.101 0.000 2.519 170 N HA -0.105 4.635 4.740 0.000 0.000 0.186 170 N C 1.385 176.859 175.510 -0.060 0.000 1.062 170 N CA 1.359 54.363 53.050 -0.076 0.000 0.910 170 N CB -0.355 38.076 38.487 -0.093 0.000 0.958 170 N HN 0.549 nan 8.380 nan 0.000 0.445 171 L N 0.829 122.014 121.223 -0.062 0.000 2.354 171 L HA 0.040 4.381 4.340 0.000 0.000 0.212 171 L C 2.471 179.317 176.870 -0.040 0.000 1.091 171 L CA 0.284 55.090 54.840 -0.056 0.000 0.828 171 L CB -0.230 41.788 42.059 -0.068 0.000 0.973 171 L HN 0.021 nan 8.230 nan 0.000 0.461 172 V N -2.977 116.922 119.914 -0.026 0.000 2.546 172 V HA -0.240 3.880 4.120 0.000 0.000 0.254 172 V C 1.243 177.341 176.094 0.008 0.000 1.076 172 V CA 1.910 64.209 62.300 -0.002 0.000 1.087 172 V CB -0.563 31.273 31.823 0.022 0.000 0.674 172 V HN 0.386 nan 8.190 nan 0.000 0.470 173 D N 0.082 120.480 120.400 -0.002 0.000 2.368 173 D HA 0.336 4.976 4.640 0.000 0.000 0.218 173 D C 0.620 176.916 176.300 -0.007 0.000 1.112 173 D CA 0.036 54.037 54.000 0.002 0.000 0.834 173 D CB 0.454 41.255 40.800 0.001 0.000 0.953 173 D HN 0.454 nan 8.370 nan 0.000 0.505 174 L N 0.848 122.059 121.223 -0.019 0.000 2.421 174 L HA 0.246 4.586 4.340 0.000 0.000 0.263 174 L C 0.693 177.550 176.870 -0.022 0.000 1.122 174 L CA -0.614 54.211 54.840 -0.025 0.000 0.804 174 L CB 0.754 42.789 42.059 -0.040 0.000 1.150 174 L HN -0.231 nan 8.230 nan 0.000 0.457 175 N N 0.924 119.612 118.700 -0.020 0.000 2.498 175 N HA 0.502 5.243 4.740 0.000 0.000 0.287 175 N C -0.778 174.714 175.510 -0.029 0.000 1.097 175 N CA -0.256 52.786 53.050 -0.013 0.000 0.973 175 N CB 2.303 40.788 38.487 -0.003 0.000 1.153 175 N HN 0.350 nan 8.380 nan 0.000 0.472 176 V N -0.880 119.019 119.914 -0.026 0.000 2.962 176 V HA 0.608 4.728 4.120 0.000 0.000 0.313 176 V C -2.734 173.362 176.094 0.004 0.000 1.099 176 V CA -2.652 59.620 62.300 -0.046 0.000 0.971 176 V CB 1.932 33.672 31.823 -0.137 0.000 1.028 176 V HN 0.369 nan 8.190 nan 0.000 0.430 177 P HA 0.157 nan 4.420 nan 0.000 0.256 177 P C 0.856 178.202 177.300 0.077 0.000 1.189 177 P CA 0.766 63.887 63.100 0.034 0.000 0.808 177 P CB 0.712 32.427 31.700 0.024 0.000 0.793 178 A N 4.701 127.565 122.820 0.073 0.000 2.076 178 A HA -0.248 4.072 4.320 0.000 0.000 0.220 178 A C 2.148 179.775 177.584 0.071 0.000 1.160 178 A CA 1.712 53.801 52.037 0.087 0.000 0.653 178 A CB -0.767 18.267 19.000 0.056 0.000 0.801 178 A HN 0.361 nan 8.150 nan 0.000 0.455 179 K N 0.291 120.724 120.400 0.055 0.000 2.074 179 K HA -0.117 4.203 4.320 0.000 0.000 0.209 179 K C 1.577 178.208 176.600 0.052 0.000 1.048 179 K CA 1.680 57.992 56.287 0.041 0.000 0.926 179 K CB -0.680 31.840 32.500 0.033 0.000 0.713 179 K HN 0.474 nan 8.250 nan 0.000 0.444 180 L N 0.525 121.800 121.223 0.087 0.000 2.270 180 L HA -0.225 4.115 4.340 0.000 0.000 0.217 180 L C 1.995 178.917 176.870 0.087 0.000 1.107 180 L CA 1.000 55.911 54.840 0.118 0.000 0.772 180 L CB -0.494 41.694 42.059 0.214 0.000 0.902 180 L HN 0.247 nan 8.230 nan 0.000 0.439 181 L N -0.973 120.275 121.223 0.042 0.000 2.465 181 L HA -0.138 4.203 4.340 0.000 0.000 0.224 181 L C 2.289 179.134 176.870 -0.043 0.000 1.145 181 L CA 0.574 55.379 54.840 -0.058 0.000 0.834 181 L CB -0.378 41.627 42.059 -0.090 0.000 0.944 181 L HN 0.392 nan 8.230 nan 0.000 0.451 182 Q N -0.710 119.084 119.800 -0.011 0.000 2.378 182 Q HA -0.012 4.329 4.340 0.000 0.000 0.205 182 Q C 0.214 176.208 176.000 -0.010 0.000 0.954 182 Q CA 0.630 56.426 55.803 -0.011 0.000 0.901 182 Q CB 0.087 28.825 28.738 -0.000 0.000 0.981 182 Q HN 0.303 nan 8.270 nan 0.000 0.483 183 T N 3.858 118.409 114.554 -0.004 0.000 2.832 183 T HA 0.237 4.587 4.350 0.000 0.000 0.313 183 T C -2.194 172.499 174.700 -0.011 0.000 1.035 183 T CA -1.306 60.793 62.100 -0.001 0.000 0.950 183 T CB 0.991 69.867 68.868 0.013 0.000 0.984 183 T HN 0.101 nan 8.240 nan 0.000 0.486 184 P HA 0.129 nan 4.420 nan 0.000 0.270 184 P C -0.121 177.167 177.300 -0.020 0.000 1.221 184 P CA -0.335 62.745 63.100 -0.034 0.000 0.788 184 P CB 0.872 32.551 31.700 -0.035 0.000 0.904 185 I N 0.490 121.042 120.570 -0.029 0.000 2.575 185 I HA 0.049 4.220 4.170 0.000 0.000 0.285 185 I C 0.930 177.046 176.117 -0.002 0.000 1.085 185 I CA -0.071 61.224 61.300 -0.008 0.000 1.403 185 I CB 0.082 38.073 38.000 -0.015 0.000 1.409 185 I HN 0.304 nan 8.210 nan 0.000 0.557 186 D N 6.334 126.748 120.400 0.023 0.000 2.336 186 D HA 0.168 4.808 4.640 0.000 0.000 0.249 186 D C 0.334 176.668 176.300 0.057 0.000 1.213 186 D CA -0.029 53.993 54.000 0.037 0.000 0.870 186 D CB 0.688 41.517 40.800 0.047 0.000 1.076 186 D HN 0.275 nan 8.370 nan 0.000 0.483 187 M N 1.725 121.359 119.600 0.056 0.000 2.475 187 M HA 0.151 4.631 4.480 0.000 0.000 0.283 187 M C -0.139 176.264 176.300 0.173 0.000 1.165 187 M CA -0.177 55.191 55.300 0.113 0.000 0.976 187 M CB -0.509 32.091 32.600 -0.001 0.000 1.428 187 M HN 0.129 nan 8.290 nan 0.000 0.495 188 S N 1.036 116.819 115.700 0.139 0.000 2.654 188 S HA 0.731 5.201 4.470 0.000 0.000 0.283 188 S C 0.125 174.835 174.600 0.184 0.000 1.180 188 S CA -0.750 57.550 58.200 0.168 0.000 1.021 188 S CB 1.824 65.111 63.200 0.145 0.000 1.018 188 S HN 0.311 nan 8.310 nan 0.000 0.532 189 L N 1.632 123.007 121.223 0.255 0.000 2.325 189 L HA 0.462 4.802 4.340 0.000 0.000 0.279 189 L C -0.082 176.970 176.870 0.303 0.000 1.054 189 L CA -1.080 53.927 54.840 0.278 0.000 0.804 189 L CB 0.646 42.886 42.059 0.301 0.000 1.200 189 L HN 0.444 nan 8.230 nan 0.000 0.436 190 K N 3.198 123.718 120.400 0.200 0.000 2.258 190 K HA 0.221 4.542 4.320 0.000 0.000 0.264 190 K C -2.202 174.448 176.600 0.082 0.000 1.007 190 K CA -1.112 55.237 56.287 0.103 0.000 0.941 190 K CB -0.072 32.475 32.500 0.079 0.000 0.966 190 K HN 0.303 nan 8.250 nan 0.000 0.480 191 P HA -0.038 nan 4.420 nan 0.000 0.270 191 P C -0.798 176.488 177.300 -0.023 0.000 1.223 191 P CA -0.083 62.852 63.100 -0.275 0.000 0.785 191 P CB 0.524 32.035 31.700 -0.316 0.000 0.923 192 N N 0.223 118.950 118.700 0.045 0.000 2.444 192 N HA 0.029 4.769 4.740 0.000 0.000 0.255 192 N C 0.022 175.567 175.510 0.058 0.000 1.255 192 N CA -0.348 52.767 53.050 0.110 0.000 0.933 192 N CB 0.170 38.755 38.487 0.163 0.000 1.143 192 N HN 0.517 nan 8.380 nan 0.000 0.453 193 D N 0.565 121.008 120.400 0.072 0.000 2.412 193 D HA 0.076 4.716 4.640 0.000 0.000 0.257 193 D C 0.816 177.144 176.300 0.047 0.000 1.217 193 D CA -0.150 53.883 54.000 0.056 0.000 0.897 193 D CB 0.716 41.557 40.800 0.070 0.000 1.132 193 D HN 0.536 nan 8.370 nan 0.000 0.493 194 A N 5.051 127.888 122.820 0.028 0.000 1.884 194 A HA -0.261 4.060 4.320 0.000 0.000 0.219 194 A C 1.921 179.520 177.584 0.025 0.000 1.197 194 A CA 1.441 53.489 52.037 0.020 0.000 0.637 194 A CB -0.484 18.521 19.000 0.010 0.000 0.827 194 A HN 0.717 nan 8.150 nan 0.000 0.450 195 E N 0.026 120.245 120.200 0.032 0.000 2.204 195 E HA -0.089 4.261 4.350 0.000 0.000 0.195 195 E C 2.189 178.817 176.600 0.047 0.000 0.990 195 E CA 1.305 57.727 56.400 0.037 0.000 0.821 195 E CB -0.313 29.412 29.700 0.041 0.000 0.750 195 E HN 0.619 nan 8.360 nan 0.000 0.477 196 S N 0.702 116.439 115.700 0.061 0.000 2.398 196 S HA -0.076 4.394 4.470 0.000 0.000 0.220 196 S C 1.925 176.509 174.600 -0.026 0.000 1.046 196 S CA 0.503 58.750 58.200 0.078 0.000 0.953 196 S CB 0.053 63.351 63.200 0.163 0.000 0.856 196 S HN 0.315 nan 8.310 nan 0.000 0.506 197 E N 1.902 122.105 120.200 0.004 0.000 2.130 197 E HA -0.262 4.088 4.350 0.000 0.000 0.196 197 E C 2.096 178.668 176.600 -0.047 0.000 0.998 197 E CA 1.150 57.541 56.400 -0.014 0.000 0.806 197 E CB -0.046 29.681 29.700 0.044 0.000 0.738 197 E HN 0.198 nan 8.360 nan 0.000 0.459 198 K N 1.346 121.731 120.400 -0.025 0.000 1.978 198 K HA -0.274 4.046 4.320 0.000 0.000 0.214 198 K C 2.065 178.629 176.600 -0.061 0.000 1.049 198 K CA 2.139 58.412 56.287 -0.024 0.000 0.939 198 K CB -0.558 31.941 32.500 -0.003 0.000 0.721 198 K HN 0.240 nan 8.250 nan 0.000 0.441 199 E N 0.223 120.383 120.200 -0.066 0.000 2.086 199 E HA -0.192 4.158 4.350 0.000 0.000 0.200 199 E C 1.998 178.460 176.600 -0.230 0.000 1.012 199 E CA 2.012 58.358 56.400 -0.091 0.000 0.812 199 E CB -0.026 29.668 29.700 -0.011 0.000 0.743 199 E HN 0.180 nan 8.360 nan 0.000 0.453 200 V N 0.582 120.246 119.914 -0.417 0.000 2.324 200 V HA -0.293 3.827 4.120 0.000 0.000 0.250 200 V C 2.328 178.280 176.094 -0.236 0.000 1.060 200 V CA 1.721 63.706 62.300 -0.523 0.000 1.042 200 V CB -0.461 31.052 31.823 -0.517 0.000 0.650 200 V HN 0.308 nan 8.190 nan 0.000 0.450 201 I N 0.275 120.770 120.570 -0.126 0.000 2.090 201 I HA -0.196 3.974 4.170 0.000 0.000 0.236 201 I C 2.104 178.199 176.117 -0.037 0.000 1.064 201 I CA 1.687 62.961 61.300 -0.044 0.000 1.324 201 I CB -0.773 37.221 38.000 -0.009 0.000 1.044 201 I HN 0.307 nan 8.210 nan 0.000 0.399 202 D N 0.061 120.439 120.400 -0.036 0.000 2.472 202 D HA -0.285 4.355 4.640 0.000 0.000 0.194 202 D C 2.183 178.472 176.300 -0.017 0.000 1.023 202 D CA 2.558 56.547 54.000 -0.018 0.000 0.869 202 D CB -0.968 39.823 40.800 -0.015 0.000 0.997 202 D HN 0.290 nan 8.370 nan 0.000 0.463 203 T N 0.567 115.099 114.554 -0.036 0.000 2.653 203 T HA -0.177 4.173 4.350 0.000 0.000 0.268 203 T C 2.133 176.820 174.700 -0.021 0.000 1.035 203 T CA 1.281 63.364 62.100 -0.028 0.000 1.154 203 T CB -0.422 68.418 68.868 -0.047 0.000 0.862 203 T HN 0.208 nan 8.240 nan 0.000 0.441 204 I N 0.673 121.225 120.570 -0.030 0.000 2.286 204 I HA -0.132 4.038 4.170 0.000 0.000 0.248 204 I C 2.138 178.273 176.117 0.031 0.000 1.115 204 I CA 0.840 62.143 61.300 0.005 0.000 1.392 204 I CB -0.438 37.584 38.000 0.038 0.000 1.065 204 I HN 0.198 nan 8.210 nan 0.000 0.418 205 L N 0.137 121.377 121.223 0.028 0.000 2.027 205 L HA -0.114 4.227 4.340 0.000 0.000 0.206 205 L C 2.707 179.592 176.870 0.025 0.000 1.074 205 L CA 1.427 56.288 54.840 0.035 0.000 0.745 205 L CB -1.496 40.581 42.059 0.029 0.000 0.898 205 L HN 0.098 nan 8.230 nan 0.000 0.433 206 V N 0.133 120.056 119.914 0.015 0.000 2.278 206 V HA -0.316 3.804 4.120 0.000 0.000 0.251 206 V C 2.660 178.759 176.094 0.008 0.000 1.062 206 V CA 1.610 63.917 62.300 0.011 0.000 1.038 206 V CB -0.517 31.311 31.823 0.008 0.000 0.646 206 V HN 0.257 nan 8.190 nan 0.000 0.447 207 L N -1.043 120.183 121.223 0.005 0.000 2.056 207 L HA -0.061 4.279 4.340 0.000 0.000 0.207 207 L C 2.140 179.002 176.870 -0.014 0.000 1.078 207 L CA 1.742 56.579 54.840 -0.005 0.000 0.749 207 L CB -0.540 41.516 42.059 -0.006 0.000 0.901 207 L HN 0.211 nan 8.230 nan 0.000 0.433 208 I N -0.974 119.598 120.570 0.004 0.000 2.493 208 I HA -0.299 3.871 4.170 0.000 0.000 0.254 208 I C 2.270 178.389 176.117 0.004 0.000 1.160 208 I CA 1.100 62.401 61.300 0.003 0.000 1.445 208 I CB -0.133 37.915 38.000 0.080 0.000 1.086 208 I HN 0.261 nan 8.210 nan 0.000 0.433 209 K N 0.467 120.878 120.400 0.017 0.000 2.031 209 K HA -0.137 4.183 4.320 0.000 0.000 0.205 209 K C 1.606 178.212 176.600 0.011 0.000 1.049 209 K CA 1.375 57.676 56.287 0.024 0.000 0.939 209 K CB -0.054 32.461 32.500 0.025 0.000 0.717 209 K HN 0.232 nan 8.250 nan 0.000 0.438 210 D N 0.947 121.347 120.400 -0.001 0.000 2.224 210 D HA -0.040 4.600 4.640 0.000 0.000 0.205 210 D C 0.499 176.786 176.300 -0.021 0.000 0.965 210 D CA 0.464 54.461 54.000 -0.006 0.000 0.852 210 D CB -0.218 40.578 40.800 -0.007 0.000 0.947 210 D HN 0.156 nan 8.370 nan 0.000 0.494 211 A N 1.024 123.817 122.820 -0.045 0.000 2.498 211 A HA 0.056 4.376 4.320 0.000 0.000 0.239 211 A C 1.254 178.798 177.584 -0.067 0.000 1.068 211 A CA 0.185 52.172 52.037 -0.083 0.000 0.766 211 A CB 0.607 19.515 19.000 -0.154 0.000 1.003 211 A HN -0.145 nan 8.150 nan 0.000 0.497 212 K N 0.593 120.959 120.400 -0.057 0.000 2.387 212 K HA 0.078 4.398 4.320 0.000 0.000 0.197 212 K C -0.002 176.598 176.600 -0.001 0.000 1.127 212 K CA 0.616 56.899 56.287 -0.008 0.000 0.950 212 K CB 0.175 32.674 32.500 -0.001 0.000 1.017 212 K HN 0.721 nan 8.250 nan 0.000 0.519 213 N N 1.493 120.151 118.700 -0.069 0.000 2.762 213 N HA 0.241 4.982 4.740 0.000 0.000 0.252 213 N C -3.031 172.366 175.510 -0.189 0.000 1.269 213 N CA -1.785 51.222 53.050 -0.072 0.000 0.799 213 N CB 1.343 39.802 38.487 -0.046 0.000 1.173 213 N HN -0.165 nan 8.380 nan 0.000 0.516 214 P HA 0.355 nan 4.420 nan 0.000 0.279 214 P C -1.095 175.995 177.300 -0.351 0.000 1.252 214 P CA -0.584 62.178 63.100 -0.563 0.000 0.811 214 P CB 1.290 32.176 31.700 -1.356 0.000 1.035 215 V N -1.329 118.466 119.914 -0.198 0.000 2.969 215 V HA 0.539 4.659 4.120 0.000 0.000 0.304 215 V C -0.753 175.391 176.094 0.082 0.000 1.192 215 V CA -0.829 61.486 62.300 0.024 0.000 0.962 215 V CB 1.608 33.427 31.823 -0.006 0.000 1.045 215 V HN 0.311 nan 8.190 nan 0.000 0.428 216 I N 3.985 124.667 120.570 0.186 0.000 2.428 216 I HA 0.562 4.732 4.170 0.000 0.000 0.296 216 I C -0.788 175.425 176.117 0.160 0.000 0.985 216 I CA -0.648 60.743 61.300 0.151 0.000 1.260 216 I CB 1.813 39.884 38.000 0.119 0.000 1.389 216 I HN 0.560 nan 8.210 nan 0.000 0.484 217 L N 6.274 127.564 121.223 0.112 0.000 2.471 217 L HA 0.572 4.912 4.340 0.000 0.000 0.263 217 L C -0.182 176.724 176.870 0.060 0.000 0.985 217 L CA -0.257 54.650 54.840 0.112 0.000 0.868 217 L CB 1.158 43.281 42.059 0.106 0.000 1.203 217 L HN 0.651 nan 8.230 nan 0.000 0.429 218 A N 3.022 125.862 122.820 0.035 0.000 2.409 218 A HA 0.565 4.885 4.320 0.000 0.000 0.267 218 A C -0.413 177.150 177.584 -0.035 0.000 1.127 218 A CA -0.106 51.917 52.037 -0.024 0.000 0.795 218 A CB 0.141 19.112 19.000 -0.048 0.000 1.061 218 A HN 0.706 nan 8.150 nan 0.000 0.502 219 D N 0.961 121.322 120.400 -0.065 0.000 2.493 219 D HA 0.622 5.262 4.640 0.000 0.000 0.239 219 D C 1.364 177.597 176.300 -0.113 0.000 1.049 219 D CA 0.313 54.270 54.000 -0.073 0.000 1.008 219 D CB 1.799 42.570 40.800 -0.049 0.000 1.398 219 D HN 0.521 nan 8.370 nan 0.000 0.513 220 A N 0.434 123.198 122.820 -0.094 0.000 1.920 220 A HA -0.308 4.012 4.320 0.000 0.000 0.229 220 A C 1.927 179.420 177.584 -0.151 0.000 1.516 220 A CA 2.433 54.414 52.037 -0.094 0.000 0.714 220 A CB -1.385 17.581 19.000 -0.057 0.000 0.845 220 A HN 0.666 nan 8.150 nan 0.000 0.493 221 C N -0.509 118.615 119.300 -0.292 0.000 2.379 221 C HA 0.237 4.698 4.460 0.000 0.000 0.346 221 C C 2.057 176.712 174.990 -0.559 0.000 1.305 221 C CA -0.086 58.559 59.018 -0.621 0.000 1.657 221 C CB -2.308 24.891 27.740 -0.900 0.000 1.739 221 C HN 0.787 nan 8.230 nan 0.000 0.594 222 C N -1.365 117.782 119.300 -0.254 0.000 3.183 222 C HA 0.201 4.661 4.460 0.000 0.000 0.285 222 C C 2.307 177.255 174.990 -0.070 0.000 1.313 222 C CA 0.436 59.357 59.018 -0.162 0.000 1.711 222 C CB -1.467 26.186 27.740 -0.145 0.000 2.135 222 C HN 0.603 nan 8.230 nan 0.000 0.651 223 S N 2.025 117.708 115.700 -0.029 0.000 2.398 223 S HA 0.131 4.601 4.470 0.000 0.000 0.220 223 S C 1.341 176.037 174.600 0.160 0.000 1.046 223 S CA 0.253 58.469 58.200 0.026 0.000 0.953 223 S CB -0.411 62.750 63.200 -0.066 0.000 0.856 223 S HN 0.538 nan 8.310 nan 0.000 0.506 224 R N 0.856 121.510 120.500 0.258 0.000 2.831 224 R HA 0.404 4.745 4.340 0.000 0.000 0.337 224 R C -0.498 175.879 176.300 0.128 0.000 1.200 224 R CA 0.025 56.253 56.100 0.214 0.000 1.088 224 R CB -0.156 30.251 30.300 0.179 0.000 1.397 224 R HN 0.467 nan 8.270 nan 0.000 0.581 225 H N -0.520 118.532 119.070 -0.031 0.000 2.512 225 H HA 0.127 4.683 4.556 0.000 0.000 0.276 225 H C -0.464 174.821 175.328 -0.072 0.000 1.126 225 H CA -0.997 55.011 56.048 -0.068 0.000 1.060 225 H CB 0.205 29.925 29.762 -0.069 0.000 1.646 225 H HN 0.139 nan 8.280 nan 0.000 0.571 226 D N 0.138 120.559 120.400 0.035 0.000 2.689 226 D HA -0.172 4.468 4.640 0.000 0.000 0.237 226 D C -0.099 176.196 176.300 -0.008 0.000 1.148 226 D CA 0.683 54.693 54.000 0.017 0.000 0.656 226 D CB -1.068 39.739 40.800 0.012 0.000 1.050 226 D HN 0.317 nan 8.370 nan 0.000 0.426 227 V N 0.383 120.294 119.914 -0.005 0.000 3.172 227 V HA 0.145 4.265 4.120 0.000 0.000 0.343 227 V C 1.582 177.644 176.094 -0.054 0.000 1.429 227 V CA -0.273 61.999 62.300 -0.048 0.000 1.149 227 V CB 0.481 32.263 31.823 -0.069 0.000 1.106 227 V HN 0.127 nan 8.190 nan 0.000 0.526 228 K N 0.981 121.364 120.400 -0.028 0.000 2.032 228 K HA -0.035 4.285 4.320 0.000 0.000 0.209 228 K C 2.096 178.668 176.600 -0.048 0.000 1.048 228 K CA 1.677 57.943 56.287 -0.034 0.000 0.927 228 K CB -0.457 32.038 32.500 -0.008 0.000 0.712 228 K HN 0.569 nan 8.250 nan 0.000 0.441 229 A N 1.519 124.316 122.820 -0.037 0.000 1.835 229 A HA -0.206 4.114 4.320 0.000 0.000 0.215 229 A C 2.070 179.617 177.584 -0.062 0.000 1.199 229 A CA 1.988 54.001 52.037 -0.040 0.000 0.615 229 A CB -0.718 18.268 19.000 -0.023 0.000 0.838 229 A HN 0.305 nan 8.150 nan 0.000 0.444 230 E N -0.474 119.683 120.200 -0.071 0.000 2.164 230 E HA -0.189 4.161 4.350 0.000 0.000 0.206 230 E C 2.029 178.550 176.600 -0.132 0.000 1.032 230 E CA 2.156 58.496 56.400 -0.100 0.000 0.832 230 E CB -0.692 28.936 29.700 -0.120 0.000 0.742 230 E HN 0.634 nan 8.360 nan 0.000 0.460 231 T N -0.143 114.332 114.554 -0.132 0.000 2.812 231 T HA -0.058 4.292 4.350 0.000 0.000 0.264 231 T C 1.676 176.296 174.700 -0.134 0.000 1.042 231 T CA 1.154 63.166 62.100 -0.147 0.000 1.140 231 T CB -0.076 68.710 68.868 -0.136 0.000 0.870 231 T HN -0.053 nan 8.240 nan 0.000 0.445 232 K N 1.360 121.694 120.400 -0.109 0.000 2.148 232 K HA 0.079 4.400 4.320 0.000 0.000 0.204 232 K C 2.159 178.700 176.600 -0.099 0.000 1.050 232 K CA 1.024 57.249 56.287 -0.104 0.000 0.942 232 K CB -0.102 32.359 32.500 -0.065 0.000 0.724 232 K HN 0.208 nan 8.250 nan 0.000 0.446 233 K N 0.033 120.379 120.400 -0.090 0.000 2.025 233 K HA -0.094 4.226 4.320 0.000 0.000 0.207 233 K C 1.911 178.442 176.600 -0.115 0.000 1.049 233 K CA 0.961 57.198 56.287 -0.084 0.000 0.933 233 K CB -0.172 32.285 32.500 -0.071 0.000 0.714 233 K HN 0.009 nan 8.250 nan 0.000 0.438 234 L N 1.700 122.839 121.223 -0.139 0.000 2.042 234 L HA -0.179 4.162 4.340 0.000 0.000 0.210 234 L C 1.901 178.654 176.870 -0.195 0.000 1.076 234 L CA 1.620 56.360 54.840 -0.166 0.000 0.749 234 L CB -0.265 41.688 42.059 -0.175 0.000 0.893 234 L HN 0.244 nan 8.230 nan 0.000 0.432 235 I N -0.694 119.768 120.570 -0.180 0.000 2.226 235 I HA -0.280 3.891 4.170 0.000 0.000 0.245 235 I C 2.078 178.094 176.117 -0.168 0.000 1.100 235 I CA 1.347 62.526 61.300 -0.202 0.000 1.374 235 I CB -0.594 37.230 38.000 -0.293 0.000 1.057 235 I HN 0.327 nan 8.210 nan 0.000 0.413 236 D N 0.842 121.175 120.400 -0.111 0.000 2.075 236 D HA -0.128 4.512 4.640 0.000 0.000 0.196 236 D C 2.186 178.429 176.300 -0.095 0.000 0.985 236 D CA 1.226 55.202 54.000 -0.040 0.000 0.834 236 D CB -0.393 40.401 40.800 -0.010 0.000 0.987 236 D HN 0.110 nan 8.370 nan 0.000 0.452 237 L N 0.875 122.024 121.223 -0.125 0.000 2.089 237 L HA -0.195 4.146 4.340 0.000 0.000 0.213 237 L C 2.621 179.341 176.870 -0.249 0.000 1.079 237 L CA 1.916 56.669 54.840 -0.145 0.000 0.758 237 L CB -1.255 40.727 42.059 -0.129 0.000 0.891 237 L HN 0.221 nan 8.230 nan 0.000 0.433 238 T N -6.267 108.022 114.554 -0.441 0.000 2.953 238 T HA -0.043 4.307 4.350 0.000 0.000 0.247 238 T C 1.116 175.384 174.700 -0.719 0.000 1.029 238 T CA 0.398 61.934 62.100 -0.940 0.000 1.144 238 T CB 0.106 67.821 68.868 -1.921 0.000 0.870 238 T HN 0.244 nan 8.240 nan 0.000 0.446 239 Q N 0.053 119.622 119.800 -0.386 0.000 2.466 239 Q HA -0.110 4.231 4.340 0.000 0.000 0.248 239 Q C -0.801 175.298 176.000 0.164 0.000 0.791 239 Q CA 0.334 56.123 55.803 -0.024 0.000 1.225 239 Q CB -2.376 26.437 28.738 0.125 0.000 1.418 239 Q HN 0.585 nan 8.270 nan 0.000 0.662 240 F N 0.958 120.909 119.950 0.002 0.000 2.485 240 F HA 0.303 4.830 4.527 0.000 0.000 0.327 240 F C -1.301 174.532 175.800 0.054 0.000 1.203 240 F CA -2.114 55.877 58.000 -0.015 0.000 1.295 240 F CB -0.778 38.145 39.000 -0.129 0.000 1.191 240 F HN -0.184 nan 8.300 nan 0.000 0.588 241 P HA 0.315 nan 4.420 nan 0.000 0.276 241 P C -1.250 176.127 177.300 0.127 0.000 1.235 241 P CA -0.107 63.088 63.100 0.157 0.000 0.772 241 P CB 0.715 32.574 31.700 0.266 0.000 0.871 242 A N 3.751 126.503 122.820 -0.113 0.000 2.330 242 A HA 0.794 5.114 4.320 0.000 0.000 0.327 242 A C -1.076 176.337 177.584 -0.285 0.000 1.155 242 A CA -0.307 51.703 52.037 -0.046 0.000 0.803 242 A CB 0.283 19.258 19.000 -0.042 0.000 1.208 242 A HN 0.369 nan 8.150 nan 0.000 0.477 243 F N 0.653 120.611 119.950 0.013 0.000 2.613 243 F HA 0.623 5.150 4.527 0.000 0.000 0.314 243 F C 0.259 176.082 175.800 0.038 0.000 1.075 243 F CA -0.747 57.254 58.000 0.002 0.000 0.945 243 F CB 2.251 41.195 39.000 -0.094 0.000 1.310 243 F HN 0.571 nan 8.300 nan 0.000 0.467 244 V N -1.720 118.343 119.914 0.248 0.000 3.103 244 V HA 0.938 5.059 4.120 0.000 0.000 0.318 244 V C -0.344 175.756 176.094 0.010 0.000 1.114 244 V CA -0.800 61.557 62.300 0.095 0.000 1.020 244 V CB 1.415 33.261 31.823 0.038 0.000 1.085 244 V HN 0.895 nan 8.190 nan 0.000 0.446 245 T N -1.579 112.928 114.554 -0.078 0.000 2.945 245 T HA 0.576 4.927 4.350 0.000 0.000 0.286 245 T C -1.540 173.056 174.700 -0.172 0.000 1.025 245 T CA -1.747 60.237 62.100 -0.194 0.000 1.039 245 T CB 1.629 70.370 68.868 -0.212 0.000 1.068 245 T HN 0.633 nan 8.240 nan 0.000 0.497 246 P HA -0.134 nan 4.420 nan 0.000 0.220 246 P C 1.398 178.610 177.300 -0.147 0.000 1.144 246 P CA 1.310 64.303 63.100 -0.178 0.000 0.800 246 P CB 0.045 31.641 31.700 -0.174 0.000 0.772 247 M N -1.546 117.980 119.600 -0.124 0.000 2.435 247 M HA 0.092 4.573 4.480 0.000 0.000 0.265 247 M C 2.200 178.449 176.300 -0.086 0.000 1.104 247 M CA 1.362 56.612 55.300 -0.083 0.000 1.140 247 M CB -0.437 32.134 32.600 -0.047 0.000 1.372 247 M HN -0.032 nan 8.290 nan 0.000 0.456 248 G N 0.152 108.892 108.800 -0.099 0.000 2.603 248 G HA2 -0.063 3.897 3.960 0.000 0.000 0.214 248 G HA3 -0.063 3.897 3.960 0.000 0.000 0.214 248 G C 0.675 175.501 174.900 -0.122 0.000 1.140 248 G CA -0.216 44.822 45.100 -0.103 0.000 0.800 248 G HN 0.278 nan 8.290 nan 0.000 0.533 249 K N 0.644 120.965 120.400 -0.132 0.000 2.504 249 K HA 0.279 4.599 4.320 0.000 0.000 0.278 249 K C 1.299 177.834 176.600 -0.108 0.000 1.025 249 K CA 0.951 57.134 56.287 -0.173 0.000 1.093 249 K CB -0.117 32.232 32.500 -0.251 0.000 0.873 249 K HN 0.266 nan 8.250 nan 0.000 0.483 250 G N 1.786 110.546 108.800 -0.067 0.000 2.253 250 G HA2 -0.278 3.683 3.960 0.000 0.000 0.209 250 G HA3 -0.278 3.683 3.960 0.000 0.000 0.209 250 G C 0.570 175.385 174.900 -0.141 0.000 0.997 250 G CA 0.297 45.418 45.100 0.035 0.000 0.640 250 G HN 0.720 nan 8.290 nan 0.000 0.496 251 S N -0.402 115.194 115.700 -0.174 0.000 2.556 251 S HA 0.627 5.097 4.470 0.000 0.000 0.216 251 S C 0.547 175.070 174.600 -0.128 0.000 0.970 251 S CA -0.006 58.096 58.200 -0.163 0.000 0.912 251 S CB 0.449 63.554 63.200 -0.158 0.000 0.790 251 S HN 0.345 nan 8.310 nan 0.000 0.504 252 I N 2.427 122.909 120.570 -0.146 0.000 2.582 252 I HA 0.373 4.543 4.170 0.000 0.000 0.292 252 I C -0.912 175.079 176.117 -0.211 0.000 1.066 252 I CA -0.984 60.212 61.300 -0.173 0.000 1.053 252 I CB 1.913 39.801 38.000 -0.187 0.000 1.241 252 I HN 0.102 nan 8.210 nan 0.000 0.421 253 D N 5.052 125.353 120.400 -0.165 0.000 2.357 253 D HA 0.014 4.654 4.640 0.000 0.000 0.265 253 D C 0.967 177.136 176.300 -0.218 0.000 1.334 253 D CA 0.457 54.380 54.000 -0.128 0.000 0.984 253 D CB 0.494 41.275 40.800 -0.033 0.000 1.077 253 D HN 0.463 nan 8.370 nan 0.000 0.514 254 E N 1.794 121.783 120.200 -0.352 0.000 2.463 254 E HA -0.142 4.208 4.350 0.000 0.000 0.201 254 E C 0.753 177.263 176.600 -0.149 0.000 1.045 254 E CA 0.533 56.583 56.400 -0.582 0.000 0.872 254 E CB 0.297 29.674 29.700 -0.539 0.000 0.797 254 E HN 0.539 nan 8.360 nan 0.000 0.538 255 Q N -0.137 119.637 119.800 -0.043 0.000 2.204 255 Q HA 0.032 4.372 4.340 0.000 0.000 0.209 255 Q C -0.056 175.969 176.000 0.041 0.000 0.861 255 Q CA 0.137 55.951 55.803 0.018 0.000 0.971 255 Q CB 0.213 28.953 28.738 0.004 0.000 1.095 255 Q HN 0.314 nan 8.270 nan 0.000 0.486 256 H N 1.271 120.327 119.070 -0.024 0.000 2.610 256 H HA 0.105 4.661 4.556 0.000 0.000 0.336 256 H C -1.669 173.673 175.328 0.023 0.000 1.087 256 H CA -1.613 54.430 56.048 -0.009 0.000 1.405 256 H CB 1.663 31.409 29.762 -0.026 0.000 1.460 256 H HN -0.157 nan 8.280 nan 0.000 0.538 257 P HA -0.110 nan 4.420 nan 0.000 0.220 257 P C 0.641 177.989 177.300 0.079 0.000 1.144 257 P CA 1.121 64.175 63.100 -0.077 0.000 0.800 257 P CB 0.366 31.949 31.700 -0.196 0.000 0.772 258 R N -2.055 118.637 120.500 0.319 0.000 2.552 258 R HA 0.185 4.525 4.340 0.000 0.000 0.314 258 R C -0.156 176.177 176.300 0.054 0.000 1.041 258 R CA -0.558 55.649 56.100 0.178 0.000 1.076 258 R CB -0.762 29.662 30.300 0.207 0.000 1.290 258 R HN 0.269 nan 8.270 nan 0.000 0.563 259 Y N 0.269 120.529 120.300 -0.066 0.000 2.365 259 Y HA 0.366 4.916 4.550 0.000 0.000 0.340 259 Y C 1.280 176.961 175.900 -0.365 0.000 1.016 259 Y CA -0.638 57.329 58.100 -0.222 0.000 1.196 259 Y CB 1.062 39.448 38.460 -0.124 0.000 1.167 259 Y HN 0.131 nan 8.280 nan 0.000 0.509 260 G N 2.969 111.015 108.800 -1.256 0.000 2.492 260 G HA2 0.407 4.367 3.960 0.000 0.000 0.214 260 G HA3 0.407 4.367 3.960 0.000 0.000 0.214 260 G C 0.488 174.692 174.900 -1.160 0.000 1.147 260 G CA 0.515 44.770 45.100 -1.408 0.000 0.809 260 G HN 1.323 nan 8.290 nan 0.000 0.533 261 G N -1.562 106.328 108.800 -1.516 0.000 2.278 261 G HA2 0.202 4.162 3.960 0.000 0.000 0.265 261 G HA3 0.202 4.162 3.960 0.000 0.000 0.265 261 G C -1.512 173.329 174.900 -0.098 0.000 1.329 261 G CA -0.194 44.420 45.100 -0.811 0.000 1.017 261 G HN 0.611 nan 8.290 nan 0.000 0.472 262 V N 1.263 121.183 119.914 0.009 0.000 2.328 262 V HA 0.462 4.582 4.120 0.000 0.000 0.278 262 V C -0.600 175.513 176.094 0.031 0.000 1.021 262 V CA -0.555 61.761 62.300 0.026 0.000 0.838 262 V CB 1.060 32.848 31.823 -0.057 0.000 0.999 262 V HN 0.730 nan 8.190 nan 0.000 0.447 263 Y N 6.679 126.884 120.300 -0.159 0.000 2.504 263 Y HA 0.445 4.995 4.550 0.000 0.000 0.351 263 Y C 0.615 176.198 175.900 -0.529 0.000 0.988 263 Y CA -1.087 56.824 58.100 -0.314 0.000 1.239 263 Y CB 1.298 39.535 38.460 -0.373 0.000 1.128 263 Y HN 0.460 nan 8.280 nan 0.000 0.525 264 V N 4.441 123.935 119.914 -0.701 0.000 2.915 264 V HA 0.622 4.742 4.120 0.000 0.000 0.364 264 V C 0.965 176.340 176.094 -1.198 0.000 1.354 264 V CA 0.036 61.671 62.300 -1.108 0.000 1.213 264 V CB -0.403 31.180 31.823 -0.398 0.000 1.268 264 V HN 1.094 nan 8.190 nan 0.000 0.557 265 G N 2.526 110.549 108.800 -1.295 0.000 2.574 265 G HA2 -0.434 3.526 3.960 0.000 0.000 0.301 265 G HA3 -0.434 3.526 3.960 0.000 0.000 0.301 265 G C 1.163 176.025 174.900 -0.063 0.000 1.166 265 G CA 1.496 46.284 45.100 -0.521 0.000 0.971 265 G HN 1.508 nan 8.290 nan 0.000 0.542 266 T N 0.057 114.626 114.554 0.024 0.000 3.085 266 T HA 0.348 4.698 4.350 0.000 0.000 0.263 266 T C 2.265 177.004 174.700 0.065 0.000 1.127 266 T CA 1.658 63.804 62.100 0.076 0.000 1.103 266 T CB -0.071 68.863 68.868 0.111 0.000 0.921 266 T HN 0.581 nan 8.240 nan 0.000 0.510 267 L N 1.090 122.347 121.223 0.057 0.000 2.592 267 L HA 0.287 4.627 4.340 0.000 0.000 0.227 267 L C 1.052 177.937 176.870 0.025 0.000 1.127 267 L CA -0.401 54.483 54.840 0.074 0.000 0.884 267 L CB -0.215 41.948 42.059 0.173 0.000 1.065 267 L HN 0.150 nan 8.230 nan 0.000 0.457 268 S N 0.000 115.700 115.700 -0.001 0.000 2.608 268 S HA 0.174 4.645 4.470 0.000 0.000 0.261 268 S C 0.367 174.978 174.600 0.019 0.000 1.314 268 S CA -0.391 57.818 58.200 0.015 0.000 0.992 268 S CB 0.755 64.008 63.200 0.089 0.000 0.935 268 S HN 0.142 nan 8.310 nan 0.000 0.564 269 K N 1.778 122.185 120.400 0.012 0.000 2.298 269 K HA 0.141 4.462 4.320 0.000 0.000 0.280 269 K C -1.809 174.791 176.600 -0.000 0.000 1.032 269 K CA -1.714 54.575 56.287 0.004 0.000 0.958 269 K CB 0.382 32.879 32.500 -0.005 0.000 0.978 269 K HN 0.248 nan 8.250 nan 0.000 0.472 270 P HA -0.304 nan 4.420 nan 0.000 0.218 270 P C 0.824 178.112 177.300 -0.022 0.000 1.154 270 P CA 1.495 64.590 63.100 -0.009 0.000 0.872 270 P CB 0.205 31.902 31.700 -0.005 0.000 0.790 271 E N -0.674 119.516 120.200 -0.017 0.000 2.047 271 E HA -0.103 4.247 4.350 0.000 0.000 0.191 271 E C 2.067 178.655 176.600 -0.020 0.000 0.987 271 E CA 1.253 57.642 56.400 -0.018 0.000 0.799 271 E CB -1.481 28.213 29.700 -0.011 0.000 0.752 271 E HN 0.118 nan 8.360 nan 0.000 0.449 272 V N 2.304 122.215 119.914 -0.005 0.000 2.295 272 V HA -0.248 3.872 4.120 0.000 0.000 0.246 272 V C 2.698 178.693 176.094 -0.166 0.000 1.049 272 V CA 2.174 64.480 62.300 0.010 0.000 1.024 272 V CB -0.677 31.178 31.823 0.053 0.000 0.648 272 V HN 0.266 nan 8.190 nan 0.000 0.447 273 K N -0.068 120.269 120.400 -0.105 0.000 2.057 273 K HA -0.253 4.068 4.320 0.000 0.000 0.207 273 K C 2.161 178.636 176.600 -0.210 0.000 1.049 273 K CA 1.847 58.053 56.287 -0.134 0.000 0.931 273 K CB -0.085 32.408 32.500 -0.013 0.000 0.714 273 K HN 0.343 nan 8.250 nan 0.000 0.440 274 E N 0.476 120.592 120.200 -0.140 0.000 2.085 274 E HA -0.141 4.209 4.350 0.000 0.000 0.194 274 E C 1.682 178.170 176.600 -0.186 0.000 0.994 274 E CA 1.393 57.714 56.400 -0.132 0.000 0.801 274 E CB -0.283 29.371 29.700 -0.077 0.000 0.743 274 E HN 0.437 nan 8.360 nan 0.000 0.453 275 A N 0.073 122.767 122.820 -0.211 0.000 1.835 275 A HA -0.175 4.145 4.320 0.000 0.000 0.215 275 A C 2.491 179.816 177.584 -0.431 0.000 1.199 275 A CA 1.865 53.763 52.037 -0.232 0.000 0.615 275 A CB -0.986 17.963 19.000 -0.085 0.000 0.838 275 A HN 0.136 nan 8.150 nan 0.000 0.444 276 V N 0.616 120.062 119.914 -0.779 0.000 2.282 276 V HA -0.321 3.800 4.120 0.000 0.000 0.249 276 V C 2.348 178.072 176.094 -0.617 0.000 1.057 276 V CA 2.439 64.188 62.300 -0.919 0.000 1.032 276 V CB -1.200 29.732 31.823 -1.486 0.000 0.645 276 V HN 0.664 nan 8.190 nan 0.000 0.447 277 E N 0.975 120.863 120.200 -0.520 0.000 2.204 277 E HA -0.136 4.214 4.350 0.000 0.000 0.194 277 E C 2.198 178.645 176.600 -0.254 0.000 0.989 277 E CA 1.390 57.575 56.400 -0.359 0.000 0.824 277 E CB -0.232 29.320 29.700 -0.245 0.000 0.756 277 E HN 0.780 nan 8.360 nan 0.000 0.477 278 S N 0.507 116.069 115.700 -0.230 0.000 2.562 278 S HA 0.217 4.688 4.470 0.000 0.000 0.221 278 S C 0.949 175.458 174.600 -0.152 0.000 0.975 278 S CA -0.102 58.003 58.200 -0.158 0.000 0.918 278 S CB 0.145 63.270 63.200 -0.125 0.000 0.772 278 S HN 0.209 nan 8.310 nan 0.000 0.531 279 A N 2.681 125.381 122.820 -0.200 0.000 2.407 279 A HA 0.394 4.715 4.320 0.000 0.000 0.248 279 A C 0.998 178.492 177.584 -0.150 0.000 1.082 279 A CA 0.028 51.960 52.037 -0.176 0.000 0.785 279 A CB 0.263 19.134 19.000 -0.216 0.000 1.020 279 A HN 0.511 nan 8.150 nan 0.000 0.489 280 D N 0.188 120.511 120.400 -0.127 0.000 2.398 280 D HA 0.224 4.864 4.640 0.000 0.000 0.210 280 D C -0.266 175.975 176.300 -0.100 0.000 1.094 280 D CA 0.106 54.046 54.000 -0.100 0.000 0.839 280 D CB 0.200 40.953 40.800 -0.079 0.000 0.963 280 D HN 0.252 nan 8.370 nan 0.000 0.506 281 L N 0.404 121.550 121.223 -0.128 0.000 2.513 281 L HA 0.497 4.837 4.340 0.000 0.000 0.261 281 L C -2.084 174.716 176.870 -0.117 0.000 0.945 281 L CA -0.715 54.056 54.840 -0.115 0.000 0.848 281 L CB 2.431 44.402 42.059 -0.147 0.000 1.334 281 L HN -0.083 nan 8.230 nan 0.000 0.407 282 I N 5.738 126.273 120.570 -0.058 0.000 2.478 282 I HA 0.373 4.543 4.170 0.000 0.000 0.287 282 I C -0.929 175.216 176.117 0.047 0.000 1.042 282 I CA -0.520 60.767 61.300 -0.023 0.000 1.067 282 I CB 1.981 39.977 38.000 -0.007 0.000 1.233 282 I HN 0.451 nan 8.210 nan 0.000 0.431 283 L N 5.490 126.763 121.223 0.083 0.000 2.360 283 L HA 0.283 4.623 4.340 0.000 0.000 0.265 283 L C 0.468 177.446 176.870 0.181 0.000 1.066 283 L CA -0.151 54.798 54.840 0.182 0.000 0.929 283 L CB 1.020 43.209 42.059 0.216 0.000 1.306 283 L HN 0.542 nan 8.230 nan 0.000 0.434 284 S N 2.361 118.169 115.700 0.179 0.000 2.405 284 S HA 0.337 4.807 4.470 0.000 0.000 0.291 284 S C -0.059 174.628 174.600 0.144 0.000 1.137 284 S CA -0.515 57.768 58.200 0.138 0.000 1.061 284 S CB 0.320 63.597 63.200 0.128 0.000 1.001 284 S HN 0.255 nan 8.310 nan 0.000 0.507 285 V N 5.160 125.109 119.914 0.058 0.000 2.509 285 V HA 0.598 4.718 4.120 0.000 0.000 0.284 285 V C 1.414 177.443 176.094 -0.108 0.000 1.047 285 V CA 0.415 62.701 62.300 -0.024 0.000 0.952 285 V CB 0.768 32.512 31.823 -0.132 0.000 0.988 285 V HN 1.218 nan 8.190 nan 0.000 0.469 286 G N 3.833 112.523 108.800 -0.183 0.000 2.153 286 G HA2 -0.107 3.853 3.960 0.000 0.000 0.252 286 G HA3 -0.107 3.853 3.960 0.000 0.000 0.252 286 G C 0.489 175.178 174.900 -0.352 0.000 0.994 286 G CA 0.187 45.105 45.100 -0.302 0.000 0.698 286 G HN 1.636 nan 8.290 nan 0.000 0.521 287 A N -1.257 121.309 122.820 -0.424 0.000 2.624 287 A HA 0.488 4.808 4.320 0.000 0.000 0.231 287 A C 1.155 178.532 177.584 -0.346 0.000 1.034 287 A CA 1.692 53.485 52.037 -0.407 0.000 0.754 287 A CB 0.357 19.050 19.000 -0.512 0.000 0.953 287 A HN 1.683 nan 8.150 nan 0.000 0.509 288 L N 0.223 121.419 121.223 -0.045 0.000 4.413 288 L HA 0.143 4.483 4.340 0.000 0.000 0.460 288 L C 1.041 178.007 176.870 0.160 0.000 0.873 288 L CA 0.704 55.575 54.840 0.052 0.000 1.906 288 L CB -0.484 41.537 42.059 -0.065 0.000 2.273 288 L HN 0.704 nan 8.230 nan 0.000 0.603 289 L N -1.915 119.447 121.223 0.232 0.000 2.370 289 L HA 0.334 4.674 4.340 0.000 0.000 0.191 289 L C 1.827 178.898 176.870 0.334 0.000 1.203 289 L CA 0.734 55.845 54.840 0.452 0.000 0.825 289 L CB -0.861 41.557 42.059 0.600 0.000 1.048 289 L HN 0.139 nan 8.230 nan 0.000 0.487 290 S N -0.524 115.376 115.700 0.333 0.000 1.706 290 S HA -0.223 4.247 4.470 0.000 0.000 0.229 290 S C 0.130 174.365 174.600 -0.608 0.000 0.861 290 S CA 1.977 60.144 58.200 -0.056 0.000 1.488 290 S CB -1.428 61.751 63.200 -0.034 0.000 1.943 290 S HN 0.864 nan 8.310 nan 0.000 0.533 291 D N 0.148 120.401 120.400 -0.245 0.000 2.787 291 D HA 0.597 5.237 4.640 0.000 0.000 0.246 291 D C -1.285 174.978 176.300 -0.063 0.000 1.150 291 D CA -0.314 53.516 54.000 -0.284 0.000 0.864 291 D CB 1.115 41.723 40.800 -0.321 0.000 1.481 291 D HN 0.252 nan 8.370 nan 0.000 0.509 292 F N 1.860 121.792 119.950 -0.030 0.000 2.730 292 F HA 0.214 4.741 4.527 0.000 0.000 0.335 292 F C 0.882 176.733 175.800 0.086 0.000 1.212 292 F CA -0.766 57.283 58.000 0.082 0.000 1.016 292 F CB 1.756 40.887 39.000 0.219 0.000 1.290 292 F HN 0.341 nan 8.300 nan 0.000 0.495 293 N N -0.258 118.510 118.700 0.112 0.000 2.724 293 N HA 0.039 4.779 4.740 0.000 0.000 0.226 293 N C 0.302 175.854 175.510 0.070 0.000 1.030 293 N CA 0.219 53.323 53.050 0.090 0.000 1.038 293 N CB -0.087 38.414 38.487 0.022 0.000 1.475 293 N HN 0.296 nan 8.380 nan 0.000 0.472 294 T N 1.034 115.601 114.554 0.022 0.000 3.781 294 T HA 0.577 4.927 4.350 0.000 0.000 0.286 294 T C 0.177 174.885 174.700 0.015 0.000 1.277 294 T CA 0.173 62.281 62.100 0.012 0.000 1.136 294 T CB -0.455 68.405 68.868 -0.013 0.000 1.202 294 T HN 0.719 nan 8.240 nan 0.000 0.884 295 G N 1.083 109.903 108.800 0.033 0.000 2.326 295 G HA2 0.328 4.288 3.960 0.000 0.000 0.413 295 G HA3 0.328 4.288 3.960 0.000 0.000 0.413 295 G C 0.282 175.159 174.900 -0.038 0.000 1.444 295 G CA 0.016 45.126 45.100 0.015 0.000 1.002 295 G HN 1.076 nan 8.290 nan 0.000 0.649 296 S N -1.005 114.639 115.700 -0.094 0.000 4.158 296 S HA -0.227 4.243 4.470 0.000 0.000 0.537 296 S C 0.860 175.333 174.600 -0.212 0.000 1.791 296 S CA 3.155 61.170 58.200 -0.309 0.000 4.169 296 S CB -1.739 60.870 63.200 -0.985 0.000 0.780 296 S HN 2.483 nan 8.310 nan 0.000 0.454 297 F N -1.361 118.661 119.950 0.119 0.000 2.980 297 F HA 0.926 5.453 4.527 0.000 0.000 0.335 297 F C 0.967 176.845 175.800 0.130 0.000 1.210 297 F CA -0.851 57.206 58.000 0.096 0.000 0.986 297 F CB 0.804 39.822 39.000 0.030 0.000 1.469 297 F HN 0.126 nan 8.300 nan 0.000 0.519 298 S N -1.162 114.815 115.700 0.462 0.000 2.568 298 S HA 0.071 4.541 4.470 0.000 0.000 0.232 298 S C -0.419 174.372 174.600 0.318 0.000 0.975 298 S CA -0.224 58.162 58.200 0.311 0.000 0.949 298 S CB -0.812 62.506 63.200 0.196 0.000 0.829 298 S HN 0.453 nan 8.310 nan 0.000 0.479 299 Y N 3.063 123.497 120.300 0.224 0.000 2.781 299 Y HA 0.160 4.710 4.550 0.000 0.000 0.365 299 Y C 0.673 176.670 175.900 0.163 0.000 1.291 299 Y CA -0.141 57.978 58.100 0.033 0.000 1.772 299 Y CB -0.645 37.502 38.460 -0.523 0.000 1.361 299 Y HN 0.088 nan 8.280 nan 0.000 0.484 300 S N 3.649 119.267 115.700 -0.136 0.000 2.961 300 S HA 0.033 4.503 4.470 0.000 0.000 0.253 300 S C -0.392 173.741 174.600 -0.778 0.000 1.029 300 S CA 0.045 57.936 58.200 -0.515 0.000 1.087 300 S CB -0.339 62.742 63.200 -0.199 0.000 0.932 300 S HN 0.740 nan 8.310 nan 0.000 0.418 301 Y N 2.472 122.757 120.300 -0.026 0.000 1.587 301 Y HA -0.384 4.167 4.550 0.000 0.000 0.174 301 Y C 0.245 176.132 175.900 -0.021 0.000 0.680 301 Y CA 1.091 59.188 58.100 -0.003 0.000 0.879 301 Y CB -1.043 37.430 38.460 0.021 0.000 0.643 301 Y HN 0.105 nan 8.280 nan 0.000 0.813 302 K N -0.183 120.340 120.400 0.206 0.000 2.618 302 K HA 0.304 4.624 4.320 0.000 0.000 0.207 302 K C -0.368 176.292 176.600 0.101 0.000 1.058 302 K CA 0.402 56.732 56.287 0.073 0.000 1.086 302 K CB 0.438 32.982 32.500 0.074 0.000 0.827 302 K HN 0.639 nan 8.250 nan 0.000 0.481 303 T N 2.489 117.153 114.554 0.183 0.000 3.177 303 T HA -0.151 4.199 4.350 0.000 0.000 0.439 303 T C -0.456 174.353 174.700 0.182 0.000 0.771 303 T CA 0.841 63.064 62.100 0.205 0.000 2.254 303 T CB -0.985 67.900 68.868 0.030 0.000 1.667 303 T HN 0.318 nan 8.240 nan 0.000 0.619 304 K N 2.488 123.013 120.400 0.207 0.000 2.183 304 K HA 0.251 4.571 4.320 0.000 0.000 0.272 304 K C 0.681 177.306 176.600 0.042 0.000 1.113 304 K CA -0.459 55.876 56.287 0.080 0.000 0.949 304 K CB 0.207 32.723 32.500 0.028 0.000 1.365 304 K HN 0.586 nan 8.250 nan 0.000 0.420 305 N N 2.714 121.437 118.700 0.039 0.000 2.586 305 N HA -0.202 4.538 4.740 0.000 0.000 0.282 305 N C -1.381 174.142 175.510 0.023 0.000 1.171 305 N CA 0.514 53.576 53.050 0.021 0.000 0.733 305 N CB -0.757 37.730 38.487 -0.001 0.000 0.910 305 N HN 0.509 nan 8.380 nan 0.000 0.548 306 I N 0.862 121.458 120.570 0.043 0.000 2.785 306 I HA 0.500 4.670 4.170 0.000 0.000 0.302 306 I C -0.099 176.034 176.117 0.027 0.000 1.069 306 I CA -1.344 59.986 61.300 0.051 0.000 1.045 306 I CB 2.150 40.215 38.000 0.107 0.000 1.236 306 I HN -0.076 nan 8.210 nan 0.000 0.429 307 V N 3.501 123.422 119.914 0.012 0.000 2.384 307 V HA 0.338 4.458 4.120 0.000 0.000 0.287 307 V C -0.426 175.623 176.094 -0.074 0.000 1.020 307 V CA -0.616 61.634 62.300 -0.082 0.000 0.850 307 V CB 1.388 33.126 31.823 -0.141 0.000 0.987 307 V HN 0.683 nan 8.190 nan 0.000 0.436 308 E N 4.504 124.640 120.200 -0.107 0.000 2.102 308 E HA 0.436 4.786 4.350 0.000 0.000 0.263 308 E C -1.400 175.155 176.600 -0.074 0.000 0.894 308 E CA -0.386 56.007 56.400 -0.012 0.000 0.746 308 E CB 1.363 31.166 29.700 0.172 0.000 1.129 308 E HN 0.540 nan 8.360 nan 0.000 0.416 309 F N 3.189 123.095 119.950 -0.073 0.000 2.421 309 F HA 0.215 4.742 4.527 0.000 0.000 0.358 309 F C 1.000 176.657 175.800 -0.238 0.000 1.115 309 F CA -0.174 57.774 58.000 -0.087 0.000 1.160 309 F CB 0.456 39.402 39.000 -0.089 0.000 1.123 309 F HN 0.369 nan 8.300 nan 0.000 0.508 310 H N 0.350 119.360 119.070 -0.101 0.000 2.676 310 H HA 0.188 4.745 4.556 0.000 0.000 0.352 310 H C 0.923 176.230 175.328 -0.036 0.000 1.193 310 H CA -0.141 55.809 56.048 -0.164 0.000 1.243 310 H CB 1.870 31.357 29.762 -0.458 0.000 1.751 310 H HN 0.553 nan 8.280 nan 0.000 0.567 311 S N -0.017 115.771 115.700 0.145 0.000 2.400 311 S HA -0.183 4.287 4.470 0.000 0.000 0.232 311 S C 0.957 175.667 174.600 0.183 0.000 1.025 311 S CA 1.776 60.087 58.200 0.184 0.000 0.993 311 S CB -0.086 63.301 63.200 0.311 0.000 0.808 311 S HN 0.782 nan 8.310 nan 0.000 0.478 312 D N 0.182 120.733 120.400 0.251 0.000 2.498 312 D HA 0.048 4.688 4.640 0.000 0.000 0.223 312 D C 0.536 177.016 176.300 0.299 0.000 1.125 312 D CA -0.041 54.109 54.000 0.250 0.000 0.835 312 D CB -0.193 40.746 40.800 0.233 0.000 1.086 312 D HN 0.694 nan 8.370 nan 0.000 0.510 313 H N -1.593 117.551 119.070 0.123 0.000 2.977 313 H HA 0.591 5.147 4.556 0.000 0.000 0.350 313 H C -1.181 174.213 175.328 0.111 0.000 1.238 313 H CA -1.023 55.079 56.048 0.089 0.000 1.124 313 H CB 1.229 30.992 29.762 0.002 0.000 1.866 313 H HN -0.251 nan 8.280 nan 0.000 0.550 314 M N 1.271 120.942 119.600 0.117 0.000 2.508 314 M HA 0.370 4.850 4.480 0.000 0.000 0.327 314 M C -0.636 175.738 176.300 0.122 0.000 1.160 314 M CA -0.760 54.562 55.300 0.036 0.000 0.980 314 M CB 1.686 34.309 32.600 0.040 0.000 1.693 314 M HN 0.734 nan 8.290 nan 0.000 0.452 315 K N 3.338 123.752 120.400 0.025 0.000 2.656 315 K HA 0.572 4.892 4.320 0.000 0.000 0.241 315 K C -1.853 174.769 176.600 0.036 0.000 0.967 315 K CA 0.046 56.374 56.287 0.069 0.000 0.946 315 K CB 0.514 33.043 32.500 0.049 0.000 1.164 315 K HN 0.681 nan 8.250 nan 0.000 0.459 316 I N 5.791 126.423 120.570 0.102 0.000 2.371 316 I HA 0.383 4.553 4.170 0.000 0.000 0.282 316 I C 0.308 176.467 176.117 0.070 0.000 1.031 316 I CA -0.674 60.664 61.300 0.063 0.000 1.180 316 I CB 1.049 39.102 38.000 0.088 0.000 1.336 316 I HN 0.770 nan 8.210 nan 0.000 0.467 317 R N 3.690 124.215 120.500 0.042 0.000 4.048 317 R HA -0.250 4.090 4.340 0.000 0.000 0.247 317 R C 0.838 177.152 176.300 0.024 0.000 0.258 317 R CA 1.709 57.829 56.100 0.033 0.000 0.890 317 R CB -1.064 29.255 30.300 0.032 0.000 0.995 317 R HN 0.618 nan 8.270 nan 0.000 0.561 318 N N 0.227 118.933 118.700 0.011 0.000 2.348 318 N HA 0.313 5.053 4.740 0.000 0.000 0.183 318 N C -0.266 175.225 175.510 -0.031 0.000 1.094 318 N CA 0.733 53.778 53.050 -0.009 0.000 0.885 318 N CB 0.465 38.941 38.487 -0.018 0.000 1.065 318 N HN 0.543 nan 8.380 nan 0.000 0.472 319 A N 1.018 123.818 122.820 -0.032 0.000 2.498 319 A HA 0.392 4.712 4.320 0.000 0.000 0.239 319 A C 0.108 177.609 177.584 -0.137 0.000 1.068 319 A CA 0.507 52.470 52.037 -0.123 0.000 0.766 319 A CB 0.133 19.070 19.000 -0.105 0.000 1.003 319 A HN 0.068 nan 8.150 nan 0.000 0.497 320 T N 1.923 116.304 114.554 -0.288 0.000 2.841 320 T HA 0.573 4.923 4.350 0.000 0.000 0.283 320 T C -1.047 173.413 174.700 -0.400 0.000 1.000 320 T CA 0.034 62.032 62.100 -0.171 0.000 0.977 320 T CB 0.632 69.454 68.868 -0.076 0.000 0.979 320 T HN 0.333 nan 8.240 nan 0.000 0.446 321 F N 4.628 124.599 119.950 0.035 0.000 2.359 321 F HA 0.336 4.863 4.527 0.000 0.000 0.370 321 F C -1.963 173.881 175.800 0.073 0.000 1.077 321 F CA -2.486 55.537 58.000 0.038 0.000 1.136 321 F CB 1.154 40.168 39.000 0.024 0.000 1.387 321 F HN 0.241 nan 8.300 nan 0.000 0.468 322 P HA 0.163 nan 4.420 nan 0.000 0.269 322 P C 0.833 178.224 177.300 0.150 0.000 1.209 322 P CA 0.805 63.975 63.100 0.118 0.000 0.776 322 P CB 1.552 33.270 31.700 0.031 0.000 0.876 323 G N 1.659 110.551 108.800 0.153 0.000 2.347 323 G HA2 -0.262 3.698 3.960 0.000 0.000 0.247 323 G HA3 -0.262 3.698 3.960 0.000 0.000 0.247 323 G C 0.093 175.097 174.900 0.174 0.000 1.037 323 G CA 0.161 45.350 45.100 0.149 0.000 0.622 323 G HN 0.547 nan 8.290 nan 0.000 0.521 324 V N 2.782 122.810 119.914 0.190 0.000 2.400 324 V HA 0.273 4.393 4.120 0.000 0.000 0.263 324 V C 0.771 176.971 176.094 0.176 0.000 1.026 324 V CA 0.597 63.002 62.300 0.175 0.000 1.077 324 V CB 0.657 32.569 31.823 0.148 0.000 1.054 324 V HN 0.521 nan 8.190 nan 0.000 0.477 325 Q N 5.045 124.957 119.800 0.188 0.000 2.295 325 Q HA 0.255 4.595 4.340 0.000 0.000 0.259 325 Q C 1.490 177.559 176.000 0.116 0.000 0.976 325 Q CA -0.247 55.645 55.803 0.148 0.000 0.923 325 Q CB 1.300 30.115 28.738 0.128 0.000 1.185 325 Q HN 0.863 nan 8.270 nan 0.000 0.410 326 M N 1.577 121.252 119.600 0.126 0.000 2.192 326 M HA -0.309 4.171 4.480 0.000 0.000 0.256 326 M C 1.543 177.853 176.300 0.018 0.000 1.076 326 M CA 1.837 57.240 55.300 0.173 0.000 1.075 326 M CB -0.298 32.397 32.600 0.159 0.000 1.368 326 M HN 0.494 nan 8.290 nan 0.000 0.406 327 K N 0.862 121.184 120.400 -0.131 0.000 1.964 327 K HA -0.117 4.203 4.320 0.000 0.000 0.218 327 K C 1.580 178.080 176.600 -0.166 0.000 1.043 327 K CA 2.178 58.303 56.287 -0.270 0.000 0.966 327 K CB -0.336 31.821 32.500 -0.572 0.000 0.739 327 K HN 0.349 nan 8.250 nan 0.000 0.443 328 F N 1.118 121.097 119.950 0.048 0.000 2.287 328 F HA -0.194 4.333 4.527 0.001 0.000 0.301 328 F C 2.139 177.966 175.800 0.045 0.000 1.069 328 F CA 0.647 58.672 58.000 0.041 0.000 1.372 328 F CB -0.942 38.085 39.000 0.046 0.000 1.056 328 F HN -0.059 nan 8.300 nan 0.000 0.523 329 V N -0.584 119.454 119.914 0.207 0.000 2.255 329 V HA -0.241 3.880 4.120 0.000 0.000 0.243 329 V C 2.422 178.597 176.094 0.135 0.000 1.038 329 V CA 1.130 63.541 62.300 0.184 0.000 1.008 329 V CB -0.867 31.102 31.823 0.244 0.000 0.645 329 V HN 0.155 nan 8.190 nan 0.000 0.449 330 L N -0.069 121.186 121.223 0.054 0.000 2.103 330 L HA -0.285 4.055 4.340 0.000 0.000 0.215 330 L C 2.550 179.395 176.870 -0.041 0.000 1.080 330 L CA 1.977 56.751 54.840 -0.110 0.000 0.764 330 L CB -0.939 40.969 42.059 -0.252 0.000 0.890 330 L HN 0.430 nan 8.230 nan 0.000 0.435 331 Q N -1.323 118.487 119.800 0.017 0.000 1.993 331 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 331 Q C 2.128 178.154 176.000 0.044 0.000 0.984 331 Q CA 1.342 57.169 55.803 0.039 0.000 0.837 331 Q CB -0.149 28.650 28.738 0.101 0.000 0.902 331 Q HN 0.285 nan 8.270 nan 0.000 0.423 332 K N 0.761 121.204 120.400 0.072 0.000 2.211 332 K HA -0.100 4.220 4.320 0.000 0.000 0.204 332 K C 1.852 178.478 176.600 0.044 0.000 1.047 332 K CA 0.649 56.970 56.287 0.057 0.000 0.935 332 K CB -0.327 32.213 32.500 0.066 0.000 0.728 332 K HN 0.250 nan 8.250 nan 0.000 0.452 333 L N 0.739 121.993 121.223 0.051 0.000 2.418 333 L HA 0.000 4.341 4.340 0.000 0.000 0.218 333 L C 1.696 178.576 176.870 0.017 0.000 1.125 333 L CA 0.903 55.773 54.840 0.051 0.000 0.835 333 L CB -0.318 41.803 42.059 0.103 0.000 0.953 333 L HN 0.103 nan 8.230 nan 0.000 0.454 334 L N -0.071 121.149 121.223 -0.004 0.000 2.131 334 L HA -0.143 4.198 4.340 0.000 0.000 0.206 334 L C 2.670 179.531 176.870 -0.015 0.000 1.087 334 L CA 1.463 56.288 54.840 -0.025 0.000 0.767 334 L CB -0.638 41.398 42.059 -0.039 0.000 0.917 334 L HN 0.369 nan 8.230 nan 0.000 0.441 335 T N -2.378 112.176 114.554 -0.001 0.000 2.746 335 T HA -0.141 4.210 4.350 0.000 0.000 0.267 335 T C 1.760 176.462 174.700 0.002 0.000 1.039 335 T CA 1.079 63.180 62.100 0.001 0.000 1.142 335 T CB -0.289 68.584 68.868 0.008 0.000 0.866 335 T HN 0.279 nan 8.240 nan 0.000 0.444 336 A N 0.175 123.000 122.820 0.008 0.000 2.178 336 A HA 0.455 4.775 4.320 0.000 0.000 0.211 336 A C 2.203 179.794 177.584 0.011 0.000 1.157 336 A CA 0.020 52.064 52.037 0.011 0.000 0.780 336 A CB -0.709 18.301 19.000 0.017 0.000 0.828 336 A HN 0.580 nan 8.150 nan 0.000 0.476 337 I N -0.562 120.010 120.570 0.004 0.000 2.614 337 I HA -0.210 3.961 4.170 0.000 0.000 0.258 337 I C 2.678 178.787 176.117 -0.014 0.000 1.189 337 I CA 0.725 62.024 61.300 -0.002 0.000 1.462 337 I CB -0.045 37.940 38.000 -0.025 0.000 1.092 337 I HN 0.407 nan 8.210 nan 0.000 0.442 338 A N 0.569 123.380 122.820 -0.015 0.000 1.849 338 A HA -0.324 3.997 4.320 0.000 0.000 0.217 338 A C 1.984 179.571 177.584 0.004 0.000 1.202 338 A CA 2.474 54.502 52.037 -0.014 0.000 0.629 338 A CB -0.883 18.111 19.000 -0.010 0.000 0.834 338 A HN 0.363 nan 8.150 nan 0.000 0.447 339 D N -0.541 119.866 120.400 0.012 0.000 2.084 339 D HA -0.024 4.616 4.640 0.000 0.000 0.194 339 D C 2.183 178.504 176.300 0.034 0.000 0.990 339 D CA 1.753 55.766 54.000 0.021 0.000 0.826 339 D CB -0.404 40.407 40.800 0.019 0.000 0.971 339 D HN 0.380 nan 8.370 nan 0.000 0.453 340 A N -0.007 122.836 122.820 0.037 0.000 2.131 340 A HA -0.006 4.315 4.320 0.000 0.000 0.220 340 A C 2.023 179.654 177.584 0.079 0.000 1.158 340 A CA 2.006 54.075 52.037 0.054 0.000 0.665 340 A CB -0.387 18.645 19.000 0.053 0.000 0.795 340 A HN 0.255 nan 8.150 nan 0.000 0.460 341 A N -0.950 121.911 122.820 0.068 0.000 2.252 341 A HA 0.218 4.538 4.320 0.000 0.000 0.213 341 A C 1.788 179.443 177.584 0.119 0.000 1.188 341 A CA 0.912 53.006 52.037 0.095 0.000 0.863 341 A CB -0.239 18.755 19.000 -0.010 0.000 0.893 341 A HN 0.493 nan 8.150 nan 0.000 0.495 342 K N 0.309 120.755 120.400 0.077 0.000 2.071 342 K HA -0.225 4.096 4.320 0.000 0.000 0.217 342 K C 1.262 177.915 176.600 0.088 0.000 1.054 342 K CA 1.946 58.273 56.287 0.067 0.000 0.937 342 K CB -0.526 32.002 32.500 0.046 0.000 0.719 342 K HN 0.380 nan 8.250 nan 0.000 0.454 343 G N 0.106 108.967 108.800 0.101 0.000 3.782 343 G HA2 0.020 3.981 3.960 0.000 0.000 0.288 343 G HA3 0.020 3.981 3.960 0.000 0.000 0.288 343 G C -0.826 174.159 174.900 0.141 0.000 1.300 343 G CA -0.496 44.659 45.100 0.092 0.000 1.261 343 G HN 0.318 nan 8.290 nan 0.000 0.591 344 Y N 1.610 121.946 120.300 0.059 0.000 2.319 344 Y HA 0.442 4.992 4.550 0.000 0.000 0.328 344 Y C 0.331 176.273 175.900 0.069 0.000 1.133 344 Y CA -1.724 56.431 58.100 0.091 0.000 1.265 344 Y CB 1.035 39.591 38.460 0.159 0.000 1.218 344 Y HN 0.208 nan 8.280 nan 0.000 0.508 345 K N 6.522 126.499 120.400 -0.705 0.000 2.300 345 K HA 0.467 4.787 4.320 0.000 0.000 0.264 345 K C -3.015 172.995 176.600 -0.983 0.000 1.083 345 K CA -1.874 54.041 56.287 -0.620 0.000 0.958 345 K CB 0.677 33.013 32.500 -0.274 0.000 1.318 345 K HN 0.323 nan 8.250 nan 0.000 0.448 346 P HA -0.155 nan 4.420 nan 0.000 0.255 346 P C -0.718 176.484 177.300 -0.164 0.000 1.151 346 P CA 0.062 62.938 63.100 -0.372 0.000 0.767 346 P CB 0.358 31.982 31.700 -0.127 0.000 0.736 347 V N 4.136 124.061 119.914 0.017 0.000 2.432 347 V HA 0.308 4.429 4.120 0.000 0.000 0.271 347 V C 0.926 177.053 176.094 0.055 0.000 1.046 347 V CA -0.845 61.486 62.300 0.053 0.000 0.945 347 V CB 0.448 32.349 31.823 0.131 0.000 0.992 347 V HN 0.690 nan 8.190 nan 0.000 0.471 348 A N 5.278 128.108 122.820 0.016 0.000 2.603 348 A HA 0.252 4.573 4.320 0.000 0.000 0.235 348 A C -0.002 177.594 177.584 0.019 0.000 1.035 348 A CA 0.435 52.477 52.037 0.008 0.000 0.755 348 A CB -0.008 18.989 19.000 -0.004 0.000 0.954 348 A HN 0.708 nan 8.150 nan 0.000 0.511 349 V N 5.386 125.296 119.914 -0.005 0.000 2.513 349 V HA 0.356 4.476 4.120 0.000 0.000 0.299 349 V C -1.924 174.133 176.094 -0.062 0.000 1.035 349 V CA -1.373 60.903 62.300 -0.041 0.000 0.889 349 V CB 1.528 33.289 31.823 -0.105 0.000 0.988 349 V HN 0.903 nan 8.190 nan 0.000 0.440 350 P HA 0.136 nan 4.420 nan 0.000 0.260 350 P C -0.154 177.088 177.300 -0.096 0.000 1.172 350 P CA 0.311 63.373 63.100 -0.062 0.000 0.760 350 P CB 0.319 31.996 31.700 -0.038 0.000 0.773 351 A N 4.399 127.183 122.820 -0.060 0.000 2.366 351 A HA 0.233 4.553 4.320 0.000 0.000 0.250 351 A C 0.658 178.209 177.584 -0.056 0.000 1.099 351 A CA -0.200 51.806 52.037 -0.052 0.000 0.794 351 A CB 0.270 19.253 19.000 -0.030 0.000 1.056 351 A HN 0.426 nan 8.150 nan 0.000 0.499 352 R N -0.036 120.444 120.500 -0.034 0.000 2.615 352 R HA 0.289 4.629 4.340 0.000 0.000 0.270 352 R C -0.177 176.114 176.300 -0.014 0.000 1.081 352 R CA 0.023 56.112 56.100 -0.020 0.000 1.154 352 R CB 0.078 30.381 30.300 0.006 0.000 1.063 352 R HN 0.744 nan 8.270 nan 0.000 0.519 353 T N 4.014 118.563 114.554 -0.010 0.000 2.851 353 T HA 0.205 4.555 4.350 0.000 0.000 0.298 353 T C -2.002 172.698 174.700 -0.001 0.000 0.977 353 T CA -0.959 61.137 62.100 -0.006 0.000 1.126 353 T CB 0.590 69.454 68.868 -0.007 0.000 0.916 353 T HN 0.253 nan 8.240 nan 0.000 0.529 354 P HA 0.346 nan 4.420 nan 0.000 0.271 354 P C -0.416 176.887 177.300 0.006 0.000 1.216 354 P CA -0.384 62.721 63.100 0.007 0.000 0.771 354 P CB 0.339 32.046 31.700 0.011 0.000 0.864 355 A N 3.636 126.460 122.820 0.006 0.000 2.492 355 A HA 0.063 4.384 4.320 0.000 0.000 0.236 355 A C 0.489 178.081 177.584 0.013 0.000 1.078 355 A CA -0.223 51.812 52.037 -0.004 0.000 0.773 355 A CB -0.175 18.829 19.000 0.006 0.000 1.023 355 A HN 0.575 nan 8.150 nan 0.000 0.504 356 N N 0.396 119.098 118.700 0.003 0.000 2.492 356 N HA 0.324 5.064 4.740 0.000 0.000 0.262 356 N C -0.041 175.538 175.510 0.116 0.000 1.202 356 N CA 0.682 53.782 53.050 0.084 0.000 0.926 356 N CB 0.942 39.517 38.487 0.146 0.000 1.078 356 N HN 0.751 nan 8.380 nan 0.000 0.454 357 A N 1.493 124.381 122.820 0.113 0.000 2.301 357 A HA 0.563 4.883 4.320 0.000 0.000 0.298 357 A C 0.498 178.146 177.584 0.107 0.000 1.185 357 A CA -0.710 51.382 52.037 0.092 0.000 0.830 357 A CB 0.149 19.186 19.000 0.063 0.000 1.112 357 A HN 0.801 nan 8.150 nan 0.000 0.508 358 A N 1.574 124.453 122.820 0.099 0.000 2.587 358 A HA 0.269 4.590 4.320 0.000 0.000 0.243 358 A C 0.431 178.048 177.584 0.056 0.000 0.998 358 A CA 1.219 53.309 52.037 0.088 0.000 0.872 358 A CB -0.959 18.079 19.000 0.062 0.000 0.859 358 A HN 2.215 nan 8.150 nan 0.000 0.458 359 V N 0.982 120.916 119.914 0.032 0.000 2.851 359 V HA 0.717 4.837 4.120 0.000 0.000 0.307 359 V C -2.398 173.663 176.094 -0.055 0.000 1.129 359 V CA -2.006 60.273 62.300 -0.035 0.000 0.932 359 V CB 1.556 33.311 31.823 -0.114 0.000 1.024 359 V HN 0.933 nan 8.190 nan 0.000 0.426 360 P HA 0.029 nan 4.420 nan 0.000 0.264 360 P C 0.971 178.226 177.300 -0.075 0.000 1.173 360 P CA 0.683 63.752 63.100 -0.051 0.000 0.761 360 P CB 0.820 32.491 31.700 -0.048 0.000 0.794 361 A N 2.860 125.653 122.820 -0.045 0.000 2.234 361 A HA -0.128 4.193 4.320 0.000 0.000 0.216 361 A C 1.905 179.452 177.584 -0.062 0.000 1.167 361 A CA 1.608 53.619 52.037 -0.043 0.000 0.698 361 A CB -0.908 18.086 19.000 -0.010 0.000 0.779 361 A HN 0.655 nan 8.150 nan 0.000 0.475 362 S N -0.856 114.802 115.700 -0.070 0.000 2.524 362 S HA 0.065 4.535 4.470 0.000 0.000 0.215 362 S C 0.892 175.433 174.600 -0.098 0.000 0.986 362 S CA 0.429 58.588 58.200 -0.068 0.000 0.911 362 S CB -1.040 62.132 63.200 -0.046 0.000 0.805 362 S HN 0.660 nan 8.310 nan 0.000 0.501 363 T N 1.940 116.407 114.554 -0.145 0.000 2.908 363 T HA 0.331 4.681 4.350 0.000 0.000 0.301 363 T C -2.874 171.702 174.700 -0.207 0.000 1.019 363 T CA -1.181 60.808 62.100 -0.184 0.000 1.152 363 T CB -0.063 68.647 68.868 -0.264 0.000 0.966 363 T HN 0.041 nan 8.240 nan 0.000 0.540 364 P HA 0.263 nan 4.420 nan 0.000 0.271 364 P C -0.093 177.108 177.300 -0.165 0.000 1.218 364 P CA -0.690 62.339 63.100 -0.119 0.000 0.780 364 P CB 0.413 32.073 31.700 -0.066 0.000 0.901 365 L N 3.484 124.641 121.223 -0.110 0.000 2.485 365 L HA 0.112 4.453 4.340 0.000 0.000 0.275 365 L C 0.886 177.735 176.870 -0.035 0.000 1.207 365 L CA 1.074 55.861 54.840 -0.088 0.000 0.855 365 L CB 0.063 42.139 42.059 0.028 0.000 1.114 365 L HN 0.194 nan 8.230 nan 0.000 0.485 366 K N 2.914 123.317 120.400 0.005 0.000 2.422 366 K HA 0.267 4.588 4.320 0.000 0.000 0.251 366 K C 0.200 176.829 176.600 0.048 0.000 0.933 366 K CA -0.701 55.610 56.287 0.040 0.000 0.798 366 K CB 1.972 34.502 32.500 0.049 0.000 1.238 366 K HN 0.548 nan 8.250 nan 0.000 0.428 367 Q N 0.761 120.577 119.800 0.026 0.000 2.030 367 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 367 Q C 1.278 177.294 176.000 0.027 0.000 0.986 367 Q CA 1.844 57.627 55.803 -0.034 0.000 0.843 367 Q CB 0.134 28.959 28.738 0.145 0.000 0.904 367 Q HN 0.499 nan 8.270 nan 0.000 0.420 368 E N 0.304 120.588 120.200 0.140 0.000 2.070 368 E HA -0.220 4.130 4.350 0.000 0.000 0.197 368 E C 1.420 178.068 176.600 0.079 0.000 1.004 368 E CA 1.529 58.019 56.400 0.151 0.000 0.805 368 E CB -0.431 29.344 29.700 0.125 0.000 0.744 368 E HN 0.446 nan 8.360 nan 0.000 0.451 369 W N 0.424 121.665 121.300 -0.097 0.000 2.358 369 W HA -0.166 4.495 4.660 0.001 0.000 0.303 369 W C 2.330 178.683 176.519 -0.277 0.000 1.208 369 W CA 2.363 59.616 57.345 -0.153 0.000 1.274 369 W CB -0.467 28.893 29.460 -0.165 0.000 1.138 369 W HN 0.163 nan 8.180 nan 0.000 0.515 370 M N -0.879 118.466 119.600 -0.426 0.000 2.099 370 M HA -0.164 4.317 4.480 0.000 0.000 0.262 370 M C 1.920 177.729 176.300 -0.818 0.000 1.067 370 M CA 2.274 57.010 55.300 -0.941 0.000 1.124 370 M CB -0.759 31.296 32.600 -0.908 0.000 1.353 370 M HN 0.140 nan 8.290 nan 0.000 0.410 371 W N 0.488 121.564 121.300 -0.373 0.000 2.392 371 W HA -0.149 4.512 4.660 0.001 0.000 0.279 371 W C 2.212 178.569 176.519 -0.271 0.000 1.225 371 W CA 1.079 58.243 57.345 -0.302 0.000 1.233 371 W CB -0.453 28.891 29.460 -0.193 0.000 1.122 371 W HN 0.457 nan 8.180 nan 0.000 0.561 372 N N 0.222 118.842 118.700 -0.133 0.000 2.395 372 N HA -0.157 4.583 4.740 0.000 0.000 0.175 372 N C 1.751 177.089 175.510 -0.287 0.000 1.029 372 N CA 0.621 53.575 53.050 -0.160 0.000 0.897 372 N CB 0.036 38.428 38.487 -0.158 0.000 0.991 372 N HN 0.135 nan 8.380 nan 0.000 0.441 373 Q N 0.750 120.203 119.800 -0.577 0.000 2.269 373 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 373 Q C 1.901 177.755 176.000 -0.244 0.000 0.946 373 Q CA 0.465 55.887 55.803 -0.635 0.000 0.877 373 Q CB -0.152 27.715 28.738 -1.450 0.000 0.963 373 Q HN 0.294 nan 8.270 nan 0.000 0.472 374 L N 0.033 121.141 121.223 -0.193 0.000 2.081 374 L HA -0.065 4.276 4.340 0.000 0.000 0.212 374 L C 1.947 178.919 176.870 0.171 0.000 1.080 374 L CA 2.376 57.271 54.840 0.093 0.000 0.754 374 L CB -1.158 40.908 42.059 0.011 0.000 0.893 374 L HN 0.346 nan 8.230 nan 0.000 0.433 375 G N -0.834 108.023 108.800 0.095 0.000 2.499 375 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 375 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 375 G C 1.401 176.366 174.900 0.107 0.000 1.109 375 G CA 0.973 46.141 45.100 0.112 0.000 0.749 375 G HN 0.505 nan 8.290 nan 0.000 0.568 376 N N -0.600 118.176 118.700 0.127 0.000 2.416 376 N HA 0.015 4.756 4.740 0.000 0.000 0.177 376 N C 1.508 177.132 175.510 0.190 0.000 1.036 376 N CA 0.235 53.367 53.050 0.136 0.000 0.901 376 N CB -0.154 38.415 38.487 0.136 0.000 0.976 376 N HN 0.396 nan 8.380 nan 0.000 0.444 377 F N 1.857 121.870 119.950 0.104 0.000 2.219 377 F HA 0.223 4.750 4.527 0.000 0.000 0.294 377 F C 0.797 176.610 175.800 0.023 0.000 1.086 377 F CA 0.005 58.059 58.000 0.090 0.000 1.330 377 F CB -0.166 38.923 39.000 0.147 0.000 1.047 377 F HN -0.202 nan 8.300 nan 0.000 0.495 378 L N 1.993 123.192 121.223 -0.040 0.000 2.516 378 L HA 0.047 4.387 4.340 0.000 0.000 0.288 378 L C -0.034 176.703 176.870 -0.222 0.000 1.246 378 L CA 0.348 55.080 54.840 -0.178 0.000 0.844 378 L CB 0.083 42.108 42.059 -0.056 0.000 1.106 378 L HN 0.309 nan 8.230 nan 0.000 0.509 379 Q N 0.429 120.085 119.800 -0.239 0.000 2.456 379 Q HA 0.403 4.744 4.340 0.000 0.000 0.284 379 Q C -1.298 174.620 176.000 -0.136 0.000 1.061 379 Q CA -1.034 54.663 55.803 -0.178 0.000 0.799 379 Q CB 1.723 30.334 28.738 -0.211 0.000 1.445 379 Q HN 0.465 nan 8.270 nan 0.000 0.411 380 E N 0.112 120.256 120.200 -0.094 0.000 2.529 380 E HA 0.181 4.531 4.350 0.000 0.000 0.259 380 E C 0.521 177.077 176.600 -0.073 0.000 0.966 380 E CA 1.554 57.910 56.400 -0.073 0.000 0.937 380 E CB 0.155 29.825 29.700 -0.049 0.000 0.923 380 E HN 0.931 nan 8.360 nan 0.000 0.468 381 G N 3.360 112.120 108.800 -0.066 0.000 2.232 381 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 381 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 381 G C -0.148 174.719 174.900 -0.055 0.000 0.996 381 G CA -0.215 44.856 45.100 -0.049 0.000 0.626 381 G HN 0.568 nan 8.290 nan 0.000 0.509 382 D N 0.657 121.002 120.400 -0.093 0.000 2.414 382 D HA 0.420 5.060 4.640 0.000 0.000 0.242 382 D C 0.508 176.767 176.300 -0.068 0.000 1.129 382 D CA 0.198 54.144 54.000 -0.090 0.000 0.885 382 D CB 1.776 42.492 40.800 -0.140 0.000 1.198 382 D HN 0.166 nan 8.370 nan 0.000 0.437 383 V N 3.213 123.119 119.914 -0.013 0.000 2.333 383 V HA 0.191 4.311 4.120 0.000 0.000 0.274 383 V C 0.308 176.433 176.094 0.051 0.000 1.028 383 V CA -0.642 61.680 62.300 0.038 0.000 0.851 383 V CB 1.425 33.263 31.823 0.026 0.000 1.000 383 V HN 0.217 nan 8.190 nan 0.000 0.456 384 V N 6.868 126.806 119.914 0.040 0.000 2.483 384 V HA 0.551 4.671 4.120 0.000 0.000 0.295 384 V C -0.115 176.088 176.094 0.182 0.000 1.035 384 V CA -0.484 61.879 62.300 0.104 0.000 0.896 384 V CB 1.905 33.746 31.823 0.030 0.000 0.986 384 V HN 0.664 nan 8.190 nan 0.000 0.447 385 I N 3.476 124.180 120.570 0.223 0.000 2.466 385 I HA 0.774 4.944 4.170 0.000 0.000 0.289 385 I C -0.092 176.188 176.117 0.272 0.000 1.026 385 I CA -0.594 60.833 61.300 0.211 0.000 1.078 385 I CB 1.983 40.064 38.000 0.134 0.000 1.249 385 I HN 0.688 nan 8.210 nan 0.000 0.429 386 A N 4.661 127.623 122.820 0.236 0.000 2.359 386 A HA 0.661 4.982 4.320 0.000 0.000 0.303 386 A C -0.693 176.999 177.584 0.180 0.000 1.066 386 A CA -0.544 51.639 52.037 0.244 0.000 0.730 386 A CB 1.544 20.637 19.000 0.155 0.000 1.211 386 A HN 0.664 nan 8.150 nan 0.000 0.439 387 E N 1.198 121.514 120.200 0.193 0.000 2.373 387 E HA 0.407 4.757 4.350 0.000 0.000 0.263 387 E C 0.233 176.895 176.600 0.103 0.000 1.073 387 E CA 0.235 56.725 56.400 0.150 0.000 0.894 387 E CB 0.599 30.382 29.700 0.139 0.000 1.008 387 E HN 0.560 nan 8.360 nan 0.000 0.420 388 T N 2.392 116.985 114.554 0.065 0.000 2.946 388 T HA 0.474 4.824 4.350 0.000 0.000 0.311 388 T C 0.224 174.960 174.700 0.060 0.000 1.063 388 T CA 1.028 63.140 62.100 0.020 0.000 1.139 388 T CB -0.007 68.848 68.868 -0.022 0.000 0.994 388 T HN 0.764 nan 8.240 nan 0.000 0.547 389 G N 2.269 111.135 108.800 0.109 0.000 2.362 389 G HA2 -0.099 3.861 3.960 0.000 0.000 0.517 389 G HA3 -0.099 3.861 3.960 0.000 0.000 0.517 389 G C 0.974 176.033 174.900 0.264 0.000 1.256 389 G CA 0.520 45.720 45.100 0.167 0.000 1.027 389 G HN 0.956 nan 8.290 nan 0.000 0.491 390 T N -1.659 113.034 114.554 0.233 0.000 2.649 390 T HA -0.214 4.136 4.350 0.000 0.000 0.268 390 T C 2.425 177.280 174.700 0.258 0.000 1.036 390 T CA 3.232 65.484 62.100 0.254 0.000 1.157 390 T CB -0.877 68.140 68.868 0.250 0.000 0.861 390 T HN 1.239 nan 8.240 nan 0.000 0.445 391 S N 2.216 118.091 115.700 0.292 0.000 2.359 391 S HA -0.077 4.394 4.470 0.000 0.000 0.222 391 S C 2.709 177.247 174.600 -0.103 0.000 1.038 391 S CA 1.496 59.850 58.200 0.256 0.000 1.051 391 S CB -1.268 62.164 63.200 0.386 0.000 0.944 391 S HN 0.870 nan 8.310 nan 0.000 0.433 392 A N 0.960 123.766 122.820 -0.024 0.000 1.896 392 A HA -0.200 4.120 4.320 0.000 0.000 0.220 392 A C 1.937 179.328 177.584 -0.320 0.000 1.206 392 A CA 2.110 54.047 52.037 -0.166 0.000 0.647 392 A CB -1.171 17.717 19.000 -0.188 0.000 0.828 392 A HN 0.475 nan 8.150 nan 0.000 0.455 393 F N -0.046 119.765 119.950 -0.232 0.000 2.113 393 F HA 0.004 4.532 4.527 0.001 0.000 0.297 393 F C 2.736 178.236 175.800 -0.500 0.000 1.103 393 F CA 1.272 59.113 58.000 -0.265 0.000 1.248 393 F CB -0.975 37.929 39.000 -0.159 0.000 0.999 393 F HN 0.291 nan 8.300 nan 0.000 0.475 394 G N 0.087 108.501 108.800 -0.644 0.000 2.476 394 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 394 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 394 G C 1.644 175.535 174.900 -1.682 0.000 1.164 394 G CA 1.108 45.115 45.100 -1.823 0.000 0.768 394 G HN 0.303 nan 8.290 nan 0.000 0.560 395 I N 1.484 121.235 120.570 -1.366 0.000 2.530 395 I HA -0.108 4.063 4.170 0.000 0.000 0.257 395 I C 1.873 177.759 176.117 -0.386 0.000 1.179 395 I CA 0.684 61.590 61.300 -0.656 0.000 1.440 395 I CB -0.259 37.554 38.000 -0.311 0.000 1.087 395 I HN 0.053 nan 8.210 nan 0.000 0.440 396 N N 0.420 118.891 118.700 -0.382 0.000 2.520 396 N HA -0.106 4.634 4.740 0.000 0.000 0.185 396 N C 0.888 176.265 175.510 -0.221 0.000 1.068 396 N CA 0.705 53.588 53.050 -0.278 0.000 0.911 396 N CB -0.036 38.325 38.487 -0.210 0.000 0.961 396 N HN 0.610 nan 8.380 nan 0.000 0.446 397 Q N -0.476 119.198 119.800 -0.211 0.000 2.175 397 Q HA 0.180 4.521 4.340 0.000 0.000 0.225 397 Q C -0.532 175.438 176.000 -0.049 0.000 0.837 397 Q CA 0.027 55.767 55.803 -0.105 0.000 1.032 397 Q CB 0.858 29.560 28.738 -0.059 0.000 1.137 397 Q HN -0.009 nan 8.270 nan 0.000 0.483 398 T N 0.609 115.118 114.554 -0.074 0.000 2.823 398 T HA 0.268 4.619 4.350 0.000 0.000 0.279 398 T C -0.074 174.620 174.700 -0.011 0.000 0.998 398 T CA -0.363 61.756 62.100 0.032 0.000 0.994 398 T CB 1.789 70.768 68.868 0.185 0.000 0.960 398 T HN -0.123 nan 8.240 nan 0.000 0.448 399 T N 4.327 118.923 114.554 0.069 0.000 2.737 399 T HA 0.321 4.671 4.350 0.000 0.000 0.296 399 T C -0.184 174.654 174.700 0.230 0.000 0.922 399 T CA -0.305 61.844 62.100 0.082 0.000 1.079 399 T CB -0.306 68.610 68.868 0.081 0.000 0.892 399 T HN 0.250 nan 8.240 nan 0.000 0.514 400 F N 5.183 125.110 119.950 -0.038 0.000 2.472 400 F HA 0.310 4.837 4.527 0.000 0.000 0.364 400 F C -1.652 174.113 175.800 -0.059 0.000 1.090 400 F CA -3.165 54.802 58.000 -0.054 0.000 1.188 400 F CB -0.010 38.935 39.000 -0.092 0.000 1.105 400 F HN 0.345 nan 8.300 nan 0.000 0.536 401 P HA -0.080 nan 4.420 nan 0.000 0.270 401 P C 0.162 177.470 177.300 0.014 0.000 1.227 401 P CA -0.148 62.969 63.100 0.028 0.000 0.788 401 P CB 0.459 32.145 31.700 -0.024 0.000 0.926 402 N N 3.350 122.048 118.700 -0.002 0.000 2.356 402 N HA -0.116 4.625 4.740 0.000 0.000 0.252 402 N C 0.139 175.637 175.510 -0.020 0.000 1.241 402 N CA 0.885 53.928 53.050 -0.011 0.000 0.861 402 N CB -0.561 37.919 38.487 -0.011 0.000 1.075 402 N HN 0.446 nan 8.380 nan 0.000 0.461 403 N N 1.991 120.681 118.700 -0.017 0.000 2.573 403 N HA -0.177 4.563 4.740 0.000 0.000 0.275 403 N C -1.564 173.929 175.510 -0.029 0.000 1.208 403 N CA 0.770 53.812 53.050 -0.015 0.000 0.688 403 N CB -0.804 37.676 38.487 -0.012 0.000 0.882 403 N HN 0.511 nan 8.380 nan 0.000 0.548 404 T N 2.959 117.492 114.554 -0.036 0.000 2.928 404 T HA 0.241 4.591 4.350 0.000 0.000 0.296 404 T C -1.034 173.637 174.700 -0.048 0.000 1.000 404 T CA -0.367 61.667 62.100 -0.109 0.000 0.989 404 T CB 1.161 69.815 68.868 -0.356 0.000 1.005 404 T HN 0.250 nan 8.240 nan 0.000 0.442 405 Y N 2.300 122.539 120.300 -0.102 0.000 2.326 405 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 405 Y C 0.467 176.357 175.900 -0.018 0.000 1.023 405 Y CA -0.475 57.610 58.100 -0.026 0.000 1.143 405 Y CB 0.828 39.280 38.460 -0.014 0.000 1.183 405 Y HN 0.748 nan 8.280 nan 0.000 0.485 406 G N 6.144 114.962 108.800 0.030 0.000 2.389 406 G HA2 0.593 4.554 3.960 0.000 0.000 0.328 406 G HA3 0.593 4.554 3.960 0.000 0.000 0.328 406 G C -1.361 173.676 174.900 0.229 0.000 1.133 406 G CA -0.751 44.460 45.100 0.185 0.000 0.891 406 G HN 0.666 nan 8.290 nan 0.000 0.485 407 I N 1.322 122.050 120.570 0.264 0.000 2.439 407 I HA 0.320 4.490 4.170 0.000 0.000 0.283 407 I C -0.530 175.727 176.117 0.233 0.000 1.023 407 I CA -0.421 61.050 61.300 0.284 0.000 1.100 407 I CB 2.032 40.208 38.000 0.294 0.000 1.238 407 I HN 0.280 nan 8.210 nan 0.000 0.445 408 S N 4.956 120.764 115.700 0.181 0.000 2.776 408 S HA 0.209 4.680 4.470 0.000 0.000 0.284 408 S C -0.380 174.260 174.600 0.067 0.000 1.160 408 S CA -0.558 57.712 58.200 0.117 0.000 1.051 408 S CB 1.787 64.996 63.200 0.016 0.000 1.037 408 S HN 0.623 nan 8.310 nan 0.000 0.485 409 Q N 3.499 123.324 119.800 0.042 0.000 3.004 409 Q HA 0.169 4.509 4.340 0.000 0.000 0.256 409 Q C 0.683 176.637 176.000 -0.077 0.000 1.387 409 Q CA -0.139 55.590 55.803 -0.124 0.000 0.962 409 Q CB -0.316 28.120 28.738 -0.503 0.000 1.676 409 Q HN 0.647 nan 8.270 nan 0.000 0.568 410 V N 2.875 122.757 119.914 -0.053 0.000 2.358 410 V HA -0.248 3.873 4.120 0.000 0.000 0.246 410 V C 1.775 177.860 176.094 -0.015 0.000 1.047 410 V CA 1.406 63.654 62.300 -0.086 0.000 1.035 410 V CB -0.405 31.345 31.823 -0.121 0.000 0.658 410 V HN 0.629 nan 8.190 nan 0.000 0.452 411 L N -0.849 120.426 121.223 0.086 0.000 2.068 411 L HA -0.021 4.319 4.340 0.000 0.000 0.204 411 L C 2.095 179.087 176.870 0.204 0.000 1.076 411 L CA 1.895 56.852 54.840 0.196 0.000 0.753 411 L CB -0.659 41.546 42.059 0.244 0.000 0.910 411 L HN 0.461 nan 8.230 nan 0.000 0.439 412 W N 0.867 122.144 121.300 -0.039 0.000 2.443 412 W HA 0.086 4.746 4.660 0.001 0.000 0.296 412 W C 1.078 177.551 176.519 -0.077 0.000 1.202 412 W CA 0.914 58.226 57.345 -0.055 0.000 1.312 412 W CB -0.057 29.347 29.460 -0.093 0.000 1.120 412 W HN 0.383 nan 8.180 nan 0.000 0.536 413 G N 2.232 110.977 108.800 -0.091 0.000 2.372 413 G HA2 -0.280 3.680 3.960 0.000 0.000 0.290 413 G HA3 -0.280 3.680 3.960 0.000 0.000 0.290 413 G C -0.303 174.454 174.900 -0.239 0.000 0.965 413 G CA 0.681 45.677 45.100 -0.173 0.000 1.263 413 G HN 0.252 nan 8.290 nan 0.000 0.498 414 S N 0.519 116.112 115.700 -0.177 0.000 2.448 414 S HA 0.615 5.085 4.470 0.000 0.000 0.320 414 S C 1.073 175.666 174.600 -0.012 0.000 1.071 414 S CA -0.617 57.524 58.200 -0.098 0.000 1.113 414 S CB 0.079 63.334 63.200 0.090 0.000 0.972 414 S HN 1.073 nan 8.310 nan 0.000 0.465 415 I N 2.669 123.222 120.570 -0.029 0.000 2.948 415 I HA 0.474 4.644 4.170 0.000 0.000 0.290 415 I C 1.425 177.556 176.117 0.022 0.000 1.226 415 I CA 0.575 61.871 61.300 -0.007 0.000 1.413 415 I CB -0.175 37.792 38.000 -0.055 0.000 1.352 415 I HN 0.825 nan 8.210 nan 0.000 0.597 416 G N 4.166 112.973 108.800 0.011 0.000 2.420 416 G HA2 -0.386 3.574 3.960 0.000 0.000 0.221 416 G HA3 -0.386 3.574 3.960 0.000 0.000 0.221 416 G C 0.613 175.393 174.900 -0.199 0.000 1.117 416 G CA 0.606 45.715 45.100 0.016 0.000 0.657 416 G HN 0.954 nan 8.290 nan 0.000 0.512 417 F N 3.311 122.826 119.950 -0.725 0.000 2.135 417 F HA -0.206 4.321 4.527 0.000 0.000 0.300 417 F C 2.781 178.291 175.800 -0.482 0.000 1.074 417 F CA 3.573 60.842 58.000 -1.218 0.000 1.262 417 F CB -0.578 37.952 39.000 -0.784 0.000 1.013 417 F HN 0.516 nan 8.300 nan 0.000 0.489 418 T N -3.267 111.012 114.554 -0.459 0.000 2.821 418 T HA -0.160 4.190 4.350 0.000 0.000 0.267 418 T C 1.886 176.409 174.700 -0.293 0.000 1.046 418 T CA 1.657 63.513 62.100 -0.406 0.000 1.139 418 T CB -1.231 67.592 68.868 -0.076 0.000 0.871 418 T HN 0.349 nan 8.240 nan 0.000 0.454 419 T N 1.682 116.132 114.554 -0.173 0.000 2.652 419 T HA -0.006 4.344 4.350 0.000 0.000 0.267 419 T C 2.286 176.906 174.700 -0.134 0.000 1.039 419 T CA 1.581 63.628 62.100 -0.089 0.000 1.153 419 T CB -1.180 67.687 68.868 -0.002 0.000 0.863 419 T HN 0.623 nan 8.240 nan 0.000 0.428 420 G N 1.147 109.861 108.800 -0.144 0.000 2.433 420 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 420 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 420 G C 1.883 176.632 174.900 -0.252 0.000 1.186 420 G CA 1.017 46.041 45.100 -0.128 0.000 0.779 420 G HN 0.590 nan 8.290 nan 0.000 0.543 421 A N 0.228 122.797 122.820 -0.418 0.000 1.917 421 A HA -0.104 4.216 4.320 0.000 0.000 0.219 421 A C 2.513 179.965 177.584 -0.220 0.000 1.182 421 A CA 2.635 54.432 52.037 -0.398 0.000 0.633 421 A CB -1.135 17.454 19.000 -0.684 0.000 0.819 421 A HN 0.323 nan 8.150 nan 0.000 0.448 422 T N 0.239 114.681 114.554 -0.187 0.000 2.720 422 T HA -0.147 4.204 4.350 0.000 0.000 0.268 422 T C 1.821 176.447 174.700 -0.123 0.000 1.037 422 T CA 1.343 63.380 62.100 -0.105 0.000 1.144 422 T CB -0.302 68.525 68.868 -0.069 0.000 0.864 422 T HN 0.348 nan 8.240 nan 0.000 0.444 423 L N 1.116 122.226 121.223 -0.189 0.000 2.005 423 L HA 0.008 4.348 4.340 0.000 0.000 0.207 423 L C 2.651 179.378 176.870 -0.239 0.000 1.072 423 L CA 2.294 56.942 54.840 -0.320 0.000 0.744 423 L CB -1.585 40.271 42.059 -0.340 0.000 0.895 423 L HN 0.378 nan 8.230 nan 0.000 0.433 424 G N -0.794 107.940 108.800 -0.110 0.000 2.418 424 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 424 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 424 G C 1.660 176.738 174.900 0.296 0.000 1.158 424 G CA 0.996 46.201 45.100 0.175 0.000 0.771 424 G HN 0.605 nan 8.290 nan 0.000 0.545 425 A N 1.296 124.158 122.820 0.069 0.000 1.841 425 A HA 0.339 4.660 4.320 0.000 0.000 0.214 425 A C 2.849 180.461 177.584 0.046 0.000 1.195 425 A CA 2.255 54.301 52.037 0.014 0.000 0.611 425 A CB -1.023 17.957 19.000 -0.033 0.000 0.835 425 A HN 0.855 nan 8.150 nan 0.000 0.443 426 A N -1.300 121.541 122.820 0.035 0.000 1.986 426 A HA -0.061 4.259 4.320 0.000 0.000 0.220 426 A C 1.943 179.619 177.584 0.154 0.000 1.171 426 A CA 1.660 53.727 52.037 0.049 0.000 0.640 426 A CB -0.700 18.297 19.000 -0.006 0.000 0.811 426 A HN 0.429 nan 8.150 nan 0.000 0.451 427 F N 0.131 120.117 119.950 0.059 0.000 2.014 427 F HA -0.099 4.428 4.527 0.000 0.000 0.295 427 F C 2.887 178.728 175.800 0.068 0.000 1.145 427 F CA 0.556 58.607 58.000 0.084 0.000 1.178 427 F CB -1.295 37.840 39.000 0.226 0.000 0.972 427 F HN 0.283 nan 8.300 nan 0.000 0.476 428 A N 0.084 123.046 122.820 0.237 0.000 1.903 428 A HA -0.208 4.112 4.320 0.000 0.000 0.219 428 A C 2.443 179.984 177.584 -0.072 0.000 1.191 428 A CA 2.634 54.583 52.037 -0.147 0.000 0.638 428 A CB -1.522 17.143 19.000 -0.559 0.000 0.823 428 A HN 0.407 nan 8.150 nan 0.000 0.451 429 A N -0.430 122.372 122.820 -0.030 0.000 1.917 429 A HA -0.274 4.046 4.320 0.000 0.000 0.219 429 A C 2.060 179.651 177.584 0.011 0.000 1.182 429 A CA 2.113 54.138 52.037 -0.020 0.000 0.633 429 A CB -0.658 18.341 19.000 -0.000 0.000 0.819 429 A HN 0.744 nan 8.150 nan 0.000 0.448 430 E N -0.355 119.879 120.200 0.056 0.000 2.153 430 E HA -0.223 4.128 4.350 0.000 0.000 0.194 430 E C 1.818 178.434 176.600 0.027 0.000 0.988 430 E CA 1.334 57.770 56.400 0.061 0.000 0.811 430 E CB -0.125 29.644 29.700 0.114 0.000 0.746 430 E HN 0.773 nan 8.360 nan 0.000 0.466 431 E N -0.060 120.145 120.200 0.007 0.000 2.158 431 E HA -0.083 4.267 4.350 0.000 0.000 0.191 431 E C 2.017 178.600 176.600 -0.028 0.000 0.982 431 E CA 0.820 57.208 56.400 -0.020 0.000 0.823 431 E CB 0.155 29.834 29.700 -0.035 0.000 0.766 431 E HN 0.365 nan 8.360 nan 0.000 0.468 432 I N 0.161 120.709 120.570 -0.038 0.000 2.429 432 I HA -0.050 4.120 4.170 0.000 0.000 0.247 432 I C 0.548 176.652 176.117 -0.022 0.000 1.099 432 I CA 0.539 61.817 61.300 -0.038 0.000 1.422 432 I CB 0.583 38.550 38.000 -0.055 0.000 1.112 432 I HN -0.048 nan 8.210 nan 0.000 0.430 433 D N 0.189 120.580 120.400 -0.015 0.000 2.478 433 D HA 0.148 4.788 4.640 0.000 0.000 0.240 433 D C -2.083 174.220 176.300 0.004 0.000 1.364 433 D CA -1.897 52.099 54.000 -0.006 0.000 0.987 433 D CB 1.731 42.525 40.800 -0.010 0.000 1.328 433 D HN -0.133 nan 8.370 nan 0.000 0.584 434 P HA -0.118 nan 4.420 nan 0.000 0.223 434 P C 0.732 178.046 177.300 0.023 0.000 1.144 434 P CA 0.532 63.646 63.100 0.023 0.000 0.783 434 P CB 0.506 32.221 31.700 0.026 0.000 0.771 435 K N -0.142 120.266 120.400 0.014 0.000 2.387 435 K HA 0.123 4.443 4.320 0.000 0.000 0.198 435 K C 0.795 177.400 176.600 0.009 0.000 1.022 435 K CA -0.226 56.068 56.287 0.012 0.000 1.128 435 K CB 0.075 32.578 32.500 0.005 0.000 0.853 435 K HN 0.208 nan 8.250 nan 0.000 0.523 436 K N 1.643 122.048 120.400 0.009 0.000 2.297 436 K HA 0.134 4.454 4.320 0.000 0.000 0.286 436 K C -0.225 176.390 176.600 0.026 0.000 1.053 436 K CA -0.152 56.137 56.287 0.002 0.000 0.940 436 K CB 0.650 33.146 32.500 -0.006 0.000 1.019 436 K HN -0.047 nan 8.250 nan 0.000 0.475 437 R N 1.863 122.376 120.500 0.023 0.000 2.500 437 R HA 0.404 4.744 4.340 0.000 0.000 0.277 437 R C -0.806 175.541 176.300 0.077 0.000 1.026 437 R CA -0.885 55.263 56.100 0.080 0.000 1.058 437 R CB 1.444 31.770 30.300 0.043 0.000 1.078 437 R HN 0.234 nan 8.270 nan 0.000 0.509 438 V N 3.957 123.962 119.914 0.152 0.000 2.419 438 V HA 0.300 4.420 4.120 0.000 0.000 0.287 438 V C -0.609 175.608 176.094 0.205 0.000 1.017 438 V CA -0.726 61.651 62.300 0.128 0.000 0.844 438 V CB 1.239 33.115 31.823 0.088 0.000 1.011 438 V HN 0.531 nan 8.190 nan 0.000 0.429 439 I N 5.537 126.219 120.570 0.186 0.000 2.385 439 I HA 0.456 4.626 4.170 0.000 0.000 0.294 439 I C -0.294 175.954 176.117 0.218 0.000 0.988 439 I CA -0.222 61.228 61.300 0.251 0.000 1.265 439 I CB 1.565 39.727 38.000 0.270 0.000 1.388 439 I HN 0.404 nan 8.210 nan 0.000 0.480 440 L N 6.720 128.042 121.223 0.166 0.000 2.385 440 L HA 0.557 4.898 4.340 0.000 0.000 0.273 440 L C -1.768 175.094 176.870 -0.014 0.000 0.990 440 L CA -0.433 54.487 54.840 0.133 0.000 0.821 440 L CB 1.472 43.590 42.059 0.098 0.000 1.279 440 L HN 0.389 nan 8.230 nan 0.000 0.412 441 F N 6.123 126.228 119.950 0.258 0.000 2.375 441 F HA 0.536 5.063 4.527 0.000 0.000 0.361 441 F C 0.204 176.151 175.800 0.245 0.000 1.117 441 F CA -0.372 57.802 58.000 0.290 0.000 1.037 441 F CB 1.630 40.863 39.000 0.389 0.000 1.192 441 F HN 0.318 nan 8.300 nan 0.000 0.452 442 I N 2.249 122.991 120.570 0.286 0.000 2.686 442 I HA 0.677 4.847 4.170 0.000 0.000 0.295 442 I C -0.032 176.192 176.117 0.178 0.000 1.114 442 I CA -0.542 60.884 61.300 0.210 0.000 1.038 442 I CB 1.676 39.753 38.000 0.127 0.000 1.238 442 I HN 0.595 nan 8.210 nan 0.000 0.420 443 G N 3.907 112.806 108.800 0.165 0.000 2.539 443 G HA2 0.111 4.072 3.960 0.000 0.000 0.258 443 G HA3 0.111 4.072 3.960 0.000 0.000 0.258 443 G C 0.692 175.639 174.900 0.077 0.000 1.202 443 G CA 0.113 45.294 45.100 0.134 0.000 0.851 443 G HN 0.810 nan 8.290 nan 0.000 0.556 444 D N 0.657 121.090 120.400 0.055 0.000 2.123 444 D HA -0.142 4.498 4.640 0.000 0.000 0.196 444 D C 2.208 178.550 176.300 0.070 0.000 0.992 444 D CA 1.542 55.562 54.000 0.034 0.000 0.833 444 D CB -0.991 39.860 40.800 0.084 0.000 0.954 444 D HN 0.482 nan 8.370 nan 0.000 0.455 445 G N 0.156 109.049 108.800 0.154 0.000 2.440 445 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 445 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 445 G C 1.847 176.831 174.900 0.141 0.000 1.154 445 G CA 1.181 46.465 45.100 0.307 0.000 0.767 445 G HN 0.394 nan 8.290 nan 0.000 0.552 446 S N 0.009 115.745 115.700 0.060 0.000 2.436 446 S HA 0.117 4.587 4.470 0.000 0.000 0.228 446 S C 2.141 176.779 174.600 0.063 0.000 1.014 446 S CA 0.128 58.348 58.200 0.033 0.000 0.950 446 S CB -0.128 63.089 63.200 0.028 0.000 0.784 446 S HN 0.303 nan 8.310 nan 0.000 0.504 447 L N 1.767 123.033 121.223 0.073 0.000 2.081 447 L HA -0.246 4.095 4.340 0.000 0.000 0.212 447 L C 2.540 179.513 176.870 0.171 0.000 1.080 447 L CA 1.427 56.341 54.840 0.124 0.000 0.754 447 L CB -0.439 41.710 42.059 0.150 0.000 0.893 447 L HN 0.435 nan 8.230 nan 0.000 0.433 448 Q N -0.659 119.172 119.800 0.052 0.000 2.135 448 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 448 Q C 2.155 178.283 176.000 0.214 0.000 0.981 448 Q CA 1.310 57.154 55.803 0.068 0.000 0.856 448 Q CB -0.233 28.320 28.738 -0.308 0.000 0.902 448 Q HN 0.429 nan 8.270 nan 0.000 0.425 449 L N 0.131 121.444 121.223 0.149 0.000 2.083 449 L HA -0.117 4.224 4.340 0.000 0.000 0.209 449 L C 1.955 178.937 176.870 0.188 0.000 1.083 449 L CA 1.834 56.772 54.840 0.163 0.000 0.752 449 L CB -0.274 41.867 42.059 0.136 0.000 0.899 449 L HN 0.325 nan 8.230 nan 0.000 0.433 450 T N -6.148 108.518 114.554 0.186 0.000 3.337 450 T HA 0.153 4.503 4.350 0.000 0.000 0.299 450 T C 1.285 176.078 174.700 0.155 0.000 0.998 450 T CA 0.170 62.375 62.100 0.176 0.000 0.948 450 T CB -0.171 68.817 68.868 0.201 0.000 1.170 450 T HN -0.094 nan 8.240 nan 0.000 0.508 451 V N 2.723 122.770 119.914 0.221 0.000 2.278 451 V HA -0.289 3.831 4.120 0.000 0.000 0.251 451 V C 2.847 179.044 176.094 0.171 0.000 1.062 451 V CA 2.760 65.224 62.300 0.272 0.000 1.038 451 V CB -0.435 31.673 31.823 0.475 0.000 0.646 451 V HN 0.770 nan 8.190 nan 0.000 0.447 452 Q N -0.575 119.262 119.800 0.062 0.000 2.368 452 Q HA -0.269 4.071 4.340 0.000 0.000 0.210 452 Q C 1.711 177.511 176.000 -0.333 0.000 0.982 452 Q CA 1.954 57.594 55.803 -0.271 0.000 0.884 452 Q CB -0.664 27.959 28.738 -0.192 0.000 0.933 452 Q HN 0.642 nan 8.270 nan 0.000 0.460 453 E N 1.092 121.214 120.200 -0.130 0.000 2.409 453 E HA 0.037 4.387 4.350 0.000 0.000 0.198 453 E C 1.653 178.174 176.600 -0.132 0.000 1.024 453 E CA 0.332 56.661 56.400 -0.118 0.000 0.861 453 E CB -0.331 29.336 29.700 -0.055 0.000 0.788 453 E HN 0.522 nan 8.360 nan 0.000 0.521 454 I N -0.451 120.047 120.570 -0.120 0.000 2.614 454 I HA -0.216 3.954 4.170 0.000 0.000 0.258 454 I C 2.238 178.289 176.117 -0.110 0.000 1.189 454 I CA 0.742 62.015 61.300 -0.045 0.000 1.462 454 I CB -0.177 37.902 38.000 0.133 0.000 1.092 454 I HN 0.096 nan 8.210 nan 0.000 0.442 455 S N 0.618 116.112 115.700 -0.343 0.000 2.368 455 S HA -0.183 4.287 4.470 0.000 0.000 0.225 455 S C 2.047 176.573 174.600 -0.124 0.000 1.030 455 S CA 2.268 60.280 58.200 -0.313 0.000 0.999 455 S CB -0.304 62.581 63.200 -0.524 0.000 0.844 455 S HN 0.468 nan 8.310 nan 0.000 0.459 456 T N 1.712 116.207 114.554 -0.098 0.000 2.915 456 T HA 0.027 4.377 4.350 0.000 0.000 0.269 456 T C 1.765 176.507 174.700 0.069 0.000 1.071 456 T CA 1.253 63.370 62.100 0.028 0.000 1.132 456 T CB -0.263 68.623 68.868 0.029 0.000 0.878 456 T HN 0.379 nan 8.240 nan 0.000 0.479 457 M N 0.271 119.851 119.600 -0.033 0.000 2.156 457 M HA 0.104 4.585 4.480 0.000 0.000 0.264 457 M C 2.131 178.456 176.300 0.041 0.000 1.067 457 M CA 1.503 56.781 55.300 -0.038 0.000 1.131 457 M CB -0.386 32.177 32.600 -0.061 0.000 1.368 457 M HN 0.186 nan 8.290 nan 0.000 0.416 458 I N 0.196 120.779 120.570 0.021 0.000 2.252 458 I HA -0.300 3.870 4.170 0.000 0.000 0.245 458 I C 2.542 178.667 176.117 0.013 0.000 1.102 458 I CA 1.293 62.607 61.300 0.024 0.000 1.385 458 I CB -0.494 37.515 38.000 0.015 0.000 1.064 458 I HN 0.345 nan 8.210 nan 0.000 0.414 459 R N 0.259 120.745 120.500 -0.023 0.000 2.189 459 R HA -0.164 4.176 4.340 0.000 0.000 0.223 459 R C 1.349 177.507 176.300 -0.236 0.000 1.092 459 R CA 1.325 57.335 56.100 -0.150 0.000 0.989 459 R CB -0.616 29.545 30.300 -0.231 0.000 0.876 459 R HN 0.373 nan 8.270 nan 0.000 0.457 460 W N 0.720 122.058 121.300 0.065 0.000 3.278 460 W HA 0.374 5.034 4.660 0.001 0.000 0.308 460 W C 0.695 177.270 176.519 0.094 0.000 1.253 460 W CA 0.286 57.705 57.345 0.125 0.000 1.759 460 W CB 0.692 30.312 29.460 0.267 0.000 1.093 460 W HN 0.366 nan 8.180 nan 0.000 0.648 461 G N 1.641 110.560 108.800 0.198 0.000 2.273 461 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 461 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 461 G C 0.124 175.107 174.900 0.139 0.000 1.047 461 G CA -0.096 45.086 45.100 0.137 0.000 0.869 461 G HN 0.193 nan 8.290 nan 0.000 0.502 462 L N -1.377 119.929 121.223 0.139 0.000 2.466 462 L HA 0.464 4.805 4.340 0.000 0.000 0.257 462 L C 1.080 177.968 176.870 0.031 0.000 1.189 462 L CA -0.082 54.813 54.840 0.091 0.000 0.813 462 L CB 0.618 42.702 42.059 0.043 0.000 1.118 462 L HN 0.176 nan 8.230 nan 0.000 0.471 463 K N 1.109 121.510 120.400 0.003 0.000 3.271 463 K HA 0.288 4.608 4.320 0.000 0.000 0.192 463 K C -2.514 174.016 176.600 -0.118 0.000 1.108 463 K CA -1.208 55.040 56.287 -0.064 0.000 0.902 463 K CB 0.381 32.843 32.500 -0.063 0.000 0.889 463 K HN 0.336 nan 8.250 nan 0.000 0.520 464 P HA 0.037 nan 4.420 nan 0.000 0.276 464 P C -0.918 176.325 177.300 -0.094 0.000 1.252 464 P CA -0.254 62.837 63.100 -0.015 0.000 0.802 464 P CB 0.621 32.328 31.700 0.011 0.000 1.035 465 Y N 0.406 120.707 120.300 0.003 0.000 2.385 465 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 465 Y C 0.422 176.309 175.900 -0.020 0.000 0.965 465 Y CA -0.410 57.672 58.100 -0.030 0.000 1.180 465 Y CB 0.860 39.358 38.460 0.062 0.000 1.139 465 Y HN 0.029 nan 8.280 nan 0.000 0.502 466 L N 5.303 126.529 121.223 0.006 0.000 2.277 466 L HA 0.415 4.756 4.340 0.000 0.000 0.284 466 L C -1.057 175.758 176.870 -0.092 0.000 1.028 466 L CA -0.452 54.388 54.840 -0.001 0.000 0.835 466 L CB 0.321 42.378 42.059 -0.004 0.000 1.215 466 L HN 0.469 nan 8.230 nan 0.000 0.425 467 F N 2.745 122.543 119.950 -0.254 0.000 2.391 467 F HA 0.356 4.884 4.527 0.000 0.000 0.359 467 F C 0.311 176.032 175.800 -0.132 0.000 1.122 467 F CA -0.551 57.276 58.000 -0.288 0.000 1.120 467 F CB 1.545 40.069 39.000 -0.792 0.000 1.142 467 F HN 0.062 nan 8.300 nan 0.000 0.483 468 V N 5.566 125.534 119.914 0.090 0.000 2.370 468 V HA 0.285 4.405 4.120 0.000 0.000 0.279 468 V C 0.045 176.188 176.094 0.083 0.000 1.029 468 V CA -0.803 61.514 62.300 0.029 0.000 0.870 468 V CB 1.440 33.179 31.823 -0.139 0.000 0.984 468 V HN 0.491 nan 8.190 nan 0.000 0.451 469 L N 4.826 126.122 121.223 0.121 0.000 2.270 469 L HA 0.420 4.760 4.340 0.000 0.000 0.286 469 L C 0.408 177.327 176.870 0.082 0.000 1.059 469 L CA -0.183 54.744 54.840 0.146 0.000 0.839 469 L CB 0.426 42.614 42.059 0.215 0.000 1.221 469 L HN 0.562 nan 8.230 nan 0.000 0.431 470 N N 3.680 122.423 118.700 0.071 0.000 2.602 470 N HA 0.056 4.796 4.740 0.000 0.000 0.238 470 N C 0.026 175.577 175.510 0.068 0.000 1.084 470 N CA -0.228 52.867 53.050 0.076 0.000 0.952 470 N CB 0.505 39.059 38.487 0.111 0.000 1.244 470 N HN 0.536 nan 8.380 nan 0.000 0.512 471 N N 1.398 120.129 118.700 0.051 0.000 2.275 471 N HA 0.051 4.791 4.740 0.000 0.000 0.236 471 N C -0.440 175.050 175.510 -0.034 0.000 1.154 471 N CA -0.408 52.648 53.050 0.010 0.000 0.866 471 N CB 0.057 38.550 38.487 0.010 0.000 1.093 471 N HN 0.238 nan 8.380 nan 0.000 0.515 472 D N -0.007 120.390 120.400 -0.006 0.000 2.803 472 D HA -0.112 4.528 4.640 0.000 0.000 0.233 472 D C 0.358 176.606 176.300 -0.088 0.000 1.182 472 D CA 1.838 55.816 54.000 -0.037 0.000 0.726 472 D CB -1.247 39.524 40.800 -0.048 0.000 0.987 472 D HN 0.760 nan 8.370 nan 0.000 0.412 473 G N 0.063 108.823 108.800 -0.066 0.000 2.320 473 G HA2 0.107 4.067 3.960 0.000 0.000 0.274 473 G HA3 0.107 4.067 3.960 0.000 0.000 0.274 473 G C -1.386 173.558 174.900 0.073 0.000 1.324 473 G CA -0.563 44.465 45.100 -0.121 0.000 0.957 473 G HN 0.072 nan 8.290 nan 0.000 0.481 474 Y N 2.378 122.672 120.300 -0.010 0.000 2.849 474 Y HA 0.358 4.908 4.550 0.001 0.000 0.356 474 Y C 2.293 178.205 175.900 0.020 0.000 1.236 474 Y CA -0.421 57.692 58.100 0.022 0.000 1.508 474 Y CB -0.335 38.158 38.460 0.055 0.000 1.619 474 Y HN 0.835 nan 8.280 nan 0.000 0.513 475 T N -1.890 112.743 114.554 0.133 0.000 2.570 475 T HA -0.279 4.071 4.350 0.000 0.000 0.266 475 T C 2.049 176.814 174.700 0.109 0.000 1.071 475 T CA 1.393 63.527 62.100 0.057 0.000 1.172 475 T CB -0.282 68.600 68.868 0.024 0.000 0.864 475 T HN 0.375 nan 8.240 nan 0.000 0.421 476 I N 1.999 122.633 120.570 0.106 0.000 2.285 476 I HA -0.205 3.965 4.170 0.000 0.000 0.253 476 I C 2.527 178.703 176.117 0.097 0.000 1.104 476 I CA 1.841 63.190 61.300 0.081 0.000 1.372 476 I CB -0.861 37.191 38.000 0.088 0.000 1.057 476 I HN 0.450 nan 8.210 nan 0.000 0.431 477 E N 0.498 120.784 120.200 0.144 0.000 2.028 477 E HA -0.177 4.174 4.350 0.000 0.000 0.190 477 E C 2.066 178.792 176.600 0.209 0.000 0.984 477 E CA 0.844 57.350 56.400 0.178 0.000 0.800 477 E CB -0.256 29.597 29.700 0.255 0.000 0.758 477 E HN 0.537 nan 8.360 nan 0.000 0.448 478 K N 0.634 121.166 120.400 0.219 0.000 2.127 478 K HA -0.179 4.142 4.320 0.000 0.000 0.208 478 K C 2.094 178.822 176.600 0.213 0.000 1.047 478 K CA 0.997 57.425 56.287 0.234 0.000 0.927 478 K CB -0.173 32.477 32.500 0.249 0.000 0.716 478 K HN -0.000 nan 8.250 nan 0.000 0.450 479 L N 0.991 122.321 121.223 0.179 0.000 2.141 479 L HA -0.100 4.241 4.340 0.000 0.000 0.209 479 L C 2.176 179.097 176.870 0.086 0.000 1.094 479 L CA 1.421 56.335 54.840 0.123 0.000 0.763 479 L CB -0.506 41.599 42.059 0.078 0.000 0.908 479 L HN 0.299 nan 8.230 nan 0.000 0.437 480 I N -4.697 115.937 120.570 0.107 0.000 3.035 480 I HA 0.086 4.256 4.170 0.000 0.000 0.271 480 I C 0.493 176.726 176.117 0.194 0.000 1.190 480 I CA 0.491 61.857 61.300 0.109 0.000 1.472 480 I CB 0.338 38.392 38.000 0.090 0.000 1.116 480 I HN 0.127 nan 8.210 nan 0.000 0.443 481 H N 0.835 119.962 119.070 0.094 0.000 3.139 481 H HA 0.282 4.839 4.556 0.000 0.000 0.325 481 H C -0.223 175.208 175.328 0.171 0.000 1.146 481 H CA 0.025 56.140 56.048 0.113 0.000 1.351 481 H CB 1.608 31.431 29.762 0.101 0.000 2.005 481 H HN 0.344 nan 8.280 nan 0.000 0.517 482 G N 5.526 114.307 108.800 -0.032 0.000 2.462 482 G HA2 -0.177 3.783 3.960 0.000 0.000 0.283 482 G HA3 -0.177 3.783 3.960 0.000 0.000 0.283 482 G C -2.212 172.750 174.900 0.102 0.000 1.043 482 G CA -0.064 45.095 45.100 0.098 0.000 1.300 482 G HN 0.477 nan 8.290 nan 0.000 0.518 483 P HA -0.024 nan 4.420 nan 0.000 0.215 483 P C 1.517 178.938 177.300 0.202 0.000 1.153 483 P CA 1.313 64.529 63.100 0.193 0.000 0.853 483 P CB 0.126 31.875 31.700 0.081 0.000 0.788 484 K N -1.367 119.077 120.400 0.073 0.000 2.455 484 K HA 0.351 4.671 4.320 0.000 0.000 0.206 484 K C 0.150 176.699 176.600 -0.086 0.000 1.027 484 K CA -0.329 55.975 56.287 0.029 0.000 1.113 484 K CB -0.229 32.284 32.500 0.022 0.000 0.850 484 K HN -0.023 nan 8.250 nan 0.000 0.503 485 A N 1.147 123.869 122.820 -0.163 0.000 2.546 485 A HA -0.068 4.252 4.320 0.000 0.000 0.243 485 A C 1.299 178.619 177.584 -0.441 0.000 1.063 485 A CA 0.058 51.818 52.037 -0.461 0.000 0.757 485 A CB 0.266 18.752 19.000 -0.858 0.000 0.991 485 A HN 0.481 nan 8.150 nan 0.000 0.503 486 Q N 2.010 121.565 119.800 -0.408 0.000 2.170 486 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 486 Q C 1.170 177.073 176.000 -0.161 0.000 0.976 486 Q CA 2.288 57.957 55.803 -0.224 0.000 0.858 486 Q CB -0.310 28.349 28.738 -0.132 0.000 0.907 486 Q HN 1.050 nan 8.270 nan 0.000 0.433 487 Y N -1.175 119.132 120.300 0.012 0.000 2.616 487 Y HA 0.144 4.694 4.550 0.000 0.000 0.296 487 Y C 1.056 176.958 175.900 0.003 0.000 1.154 487 Y CA 0.337 58.450 58.100 0.022 0.000 1.325 487 Y CB -0.499 38.000 38.460 0.064 0.000 1.007 487 Y HN 0.098 nan 8.280 nan 0.000 0.542 488 N N 0.207 118.978 118.700 0.119 0.000 2.280 488 N HA 0.003 4.743 4.740 0.000 0.000 0.192 488 N C -0.190 175.119 175.510 -0.335 0.000 1.109 488 N CA 0.282 53.368 53.050 0.059 0.000 0.855 488 N CB 0.232 38.828 38.487 0.182 0.000 0.974 488 N HN 0.424 nan 8.380 nan 0.000 0.482 489 E N 0.456 120.472 120.200 -0.308 0.000 2.232 489 E HA 0.407 4.757 4.350 0.000 0.000 0.265 489 E C 0.554 176.921 176.600 -0.388 0.000 1.001 489 E CA -0.612 55.599 56.400 -0.314 0.000 0.870 489 E CB 2.043 31.637 29.700 -0.177 0.000 1.175 489 E HN 0.139 nan 8.360 nan 0.000 0.407 490 I N -2.273 118.110 120.570 -0.312 0.000 3.322 490 I HA 0.470 4.641 4.170 0.000 0.000 0.313 490 I C -0.459 175.560 176.117 -0.164 0.000 1.129 490 I CA -1.348 59.789 61.300 -0.271 0.000 0.963 490 I CB 1.820 39.629 38.000 -0.318 0.000 1.273 490 I HN 0.138 nan 8.210 nan 0.000 0.473 491 Q N 1.602 121.312 119.800 -0.149 0.000 2.261 491 Q HA 0.522 4.862 4.340 0.000 0.000 0.252 491 Q C -0.236 175.726 176.000 -0.064 0.000 0.915 491 Q CA -0.062 55.724 55.803 -0.028 0.000 0.915 491 Q CB 1.494 30.311 28.738 0.132 0.000 1.204 491 Q HN 0.889 nan 8.270 nan 0.000 0.421 492 G N 3.148 111.974 108.800 0.043 0.000 2.406 492 G HA2 0.322 4.282 3.960 0.000 0.000 0.251 492 G HA3 0.322 4.282 3.960 0.000 0.000 0.251 492 G C -1.297 173.766 174.900 0.272 0.000 1.271 492 G CA -0.379 44.754 45.100 0.054 0.000 0.859 492 G HN 0.495 nan 8.290 nan 0.000 0.540 493 W N 0.316 121.459 121.300 -0.262 0.000 2.761 493 W HA 0.346 5.006 4.660 0.000 0.000 0.340 493 W C -0.358 175.907 176.519 -0.423 0.000 1.072 493 W CA -1.582 55.556 57.345 -0.345 0.000 1.215 493 W CB 1.742 30.963 29.460 -0.397 0.000 1.420 493 W HN 0.392 nan 8.180 nan 0.000 0.519 494 D N 1.412 121.769 120.400 -0.071 0.000 2.608 494 D HA 0.031 4.671 4.640 0.000 0.000 0.224 494 D C 1.319 177.603 176.300 -0.027 0.000 1.123 494 D CA 0.329 54.291 54.000 -0.064 0.000 1.030 494 D CB -0.290 40.465 40.800 -0.075 0.000 1.093 494 D HN 0.464 nan 8.370 nan 0.000 0.497 495 H N 0.953 120.096 119.070 0.122 0.000 2.272 495 H HA -0.228 4.329 4.556 0.000 0.000 0.289 495 H C 2.075 177.425 175.328 0.036 0.000 1.100 495 H CA 1.795 57.910 56.048 0.113 0.000 1.209 495 H CB 0.257 30.092 29.762 0.122 0.000 1.348 495 H HN 0.313 nan 8.280 nan 0.000 0.481 496 L N 0.092 121.408 121.223 0.154 0.000 1.971 496 L HA -0.254 4.086 4.340 0.000 0.000 0.215 496 L C 2.685 179.555 176.870 0.000 0.000 1.072 496 L CA 1.654 56.536 54.840 0.070 0.000 0.758 496 L CB -0.789 41.306 42.059 0.059 0.000 0.889 496 L HN 0.422 nan 8.230 nan 0.000 0.433 497 S N -0.202 115.480 115.700 -0.030 0.000 2.520 497 S HA -0.187 4.283 4.470 0.000 0.000 0.249 497 S C 1.850 176.317 174.600 -0.222 0.000 0.983 497 S CA 0.739 58.875 58.200 -0.106 0.000 0.958 497 S CB -0.535 62.602 63.200 -0.105 0.000 0.750 497 S HN 0.210 nan 8.310 nan 0.000 0.527 498 L N 1.087 122.191 121.223 -0.199 0.000 2.012 498 L HA -0.001 4.340 4.340 0.000 0.000 0.210 498 L C 2.450 179.088 176.870 -0.386 0.000 1.073 498 L CA 1.499 56.141 54.840 -0.330 0.000 0.748 498 L CB -1.112 40.882 42.059 -0.107 0.000 0.891 498 L HN 0.393 nan 8.230 nan 0.000 0.431 499 L N 0.046 121.105 121.223 -0.273 0.000 1.944 499 L HA -0.219 4.121 4.340 0.000 0.000 0.218 499 L C -0.179 176.405 176.870 -0.477 0.000 1.075 499 L CA 2.060 56.694 54.840 -0.344 0.000 0.767 499 L CB -2.043 39.721 42.059 -0.491 0.000 0.890 499 L HN 0.232 nan 8.230 nan 0.000 0.434 500 P HA -0.176 nan 4.420 nan 0.000 0.217 500 P C 1.431 178.564 177.300 -0.278 0.000 1.148 500 P CA 1.725 64.535 63.100 -0.484 0.000 0.828 500 P CB -0.251 31.235 31.700 -0.356 0.000 0.783 501 T N -0.470 113.878 114.554 -0.345 0.000 2.788 501 T HA -0.101 4.250 4.350 0.000 0.000 0.268 501 T C 1.108 175.661 174.700 -0.246 0.000 1.044 501 T CA 1.179 63.064 62.100 -0.358 0.000 1.139 501 T CB -0.665 67.854 68.868 -0.582 0.000 0.867 501 T HN 0.023 nan 8.240 nan 0.000 0.454 502 F N 0.757 120.629 119.950 -0.130 0.000 2.773 502 F HA 0.413 4.940 4.527 0.001 0.000 0.304 502 F C 1.910 177.652 175.800 -0.098 0.000 1.129 502 F CA -0.523 57.417 58.000 -0.100 0.000 1.378 502 F CB -0.665 38.283 39.000 -0.088 0.000 1.095 502 F HN 0.310 nan 8.300 nan 0.000 0.565 503 G N -0.244 108.575 108.800 0.032 0.000 2.163 503 G HA2 -0.103 3.857 3.960 0.000 0.000 0.213 503 G HA3 -0.103 3.857 3.960 0.000 0.000 0.213 503 G C 0.460 175.341 174.900 -0.032 0.000 0.991 503 G CA -0.259 44.840 45.100 -0.002 0.000 0.653 503 G HN 0.599 nan 8.290 nan 0.000 0.518 504 A N 0.316 123.073 122.820 -0.104 0.000 2.513 504 A HA 0.532 4.852 4.320 0.000 0.000 0.274 504 A C 1.327 178.922 177.584 0.018 0.000 1.115 504 A CA 1.358 53.327 52.037 -0.114 0.000 0.792 504 A CB 0.090 18.885 19.000 -0.342 0.000 1.053 504 A HN 0.475 nan 8.150 nan 0.000 0.515 505 K N 1.065 121.533 120.400 0.114 0.000 2.242 505 K HA -0.013 4.307 4.320 0.000 0.000 0.200 505 K C -0.109 176.626 176.600 0.225 0.000 1.050 505 K CA 0.738 57.125 56.287 0.168 0.000 0.981 505 K CB 0.325 32.872 32.500 0.078 0.000 0.795 505 K HN 0.725 nan 8.250 nan 0.000 0.477 506 D N 0.732 121.249 120.400 0.195 0.000 2.460 506 D HA 0.091 4.731 4.640 0.000 0.000 0.268 506 D C -1.113 175.277 176.300 0.150 0.000 1.153 506 D CA -0.579 53.488 54.000 0.111 0.000 0.929 506 D CB 0.003 40.834 40.800 0.051 0.000 1.015 506 D HN 0.031 nan 8.370 nan 0.000 0.502 507 Y N -0.745 119.527 120.300 -0.046 0.000 2.790 507 Y HA 0.808 5.358 4.550 0.000 0.000 0.323 507 Y C -0.835 175.010 175.900 -0.092 0.000 1.230 507 Y CA -1.402 56.657 58.100 -0.069 0.000 1.121 507 Y CB 1.087 39.507 38.460 -0.067 0.000 1.328 507 Y HN -0.042 nan 8.280 nan 0.000 0.514 508 E N 0.279 120.405 120.200 -0.123 0.000 2.304 508 E HA 0.467 4.817 4.350 0.000 0.000 0.277 508 E C -1.714 174.723 176.600 -0.273 0.000 0.898 508 E CA -0.921 55.300 56.400 -0.299 0.000 0.764 508 E CB 2.525 32.086 29.700 -0.230 0.000 1.216 508 E HN 0.800 nan 8.360 nan 0.000 0.419 509 T N -0.109 114.215 114.554 -0.384 0.000 2.861 509 T HA 0.587 4.937 4.350 0.000 0.000 0.287 509 T C -0.607 173.810 174.700 -0.470 0.000 1.003 509 T CA -0.890 61.038 62.100 -0.286 0.000 0.977 509 T CB 1.438 70.290 68.868 -0.025 0.000 0.996 509 T HN 0.338 nan 8.240 nan 0.000 0.448 510 H N 1.268 120.305 119.070 -0.054 0.000 2.865 510 H HA 0.653 5.209 4.556 0.000 0.000 0.372 510 H C -0.731 174.558 175.328 -0.064 0.000 1.173 510 H CA -0.941 55.050 56.048 -0.094 0.000 1.147 510 H CB 2.375 32.019 29.762 -0.196 0.000 1.805 510 H HN 0.701 nan 8.280 nan 0.000 0.553 511 R N 1.652 122.206 120.500 0.091 0.000 2.500 511 R HA 0.430 4.771 4.340 0.000 0.000 0.299 511 R C -1.735 174.598 176.300 0.056 0.000 1.038 511 R CA -0.527 55.614 56.100 0.067 0.000 0.903 511 R CB 0.976 31.314 30.300 0.064 0.000 1.177 511 R HN 0.299 nan 8.270 nan 0.000 0.455 512 V N 4.318 124.282 119.914 0.083 0.000 2.383 512 V HA 0.462 4.582 4.120 0.000 0.000 0.275 512 V C 0.516 176.692 176.094 0.137 0.000 1.036 512 V CA 0.215 62.587 62.300 0.119 0.000 0.889 512 V CB 1.274 33.230 31.823 0.222 0.000 0.985 512 V HN 1.009 nan 8.190 nan 0.000 0.459 513 A N 3.887 126.764 122.820 0.095 0.000 2.066 513 A HA 0.384 4.704 4.320 0.000 0.000 0.198 513 A C 0.938 178.541 177.584 0.030 0.000 1.405 513 A CA 0.736 52.811 52.037 0.064 0.000 0.973 513 A CB 0.497 19.520 19.000 0.039 0.000 1.026 513 A HN 0.768 nan 8.150 nan 0.000 0.474 514 T N -4.348 110.219 114.554 0.022 0.000 2.876 514 T HA 0.440 4.791 4.350 0.000 0.000 0.289 514 T C 0.811 175.482 174.700 -0.048 0.000 1.014 514 T CA 0.466 62.538 62.100 -0.047 0.000 0.986 514 T CB 1.316 70.151 68.868 -0.054 0.000 1.021 514 T HN -0.044 nan 8.240 nan 0.000 0.458 515 T N 2.915 117.318 114.554 -0.251 0.000 2.668 515 T HA -0.205 4.146 4.350 0.000 0.000 0.265 515 T C 2.188 176.901 174.700 0.021 0.000 1.041 515 T CA 2.783 64.650 62.100 -0.389 0.000 1.160 515 T CB -1.132 67.243 68.868 -0.821 0.000 0.857 515 T HN 0.935 nan 8.240 nan 0.000 0.455 516 G N 0.926 109.716 108.800 -0.017 0.000 2.553 516 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 516 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 516 G C 1.372 176.327 174.900 0.091 0.000 1.195 516 G CA 1.221 46.349 45.100 0.046 0.000 0.779 516 G HN 0.607 nan 8.290 nan 0.000 0.577 517 E N -0.757 119.483 120.200 0.067 0.000 2.130 517 E HA -0.201 4.150 4.350 0.000 0.000 0.196 517 E C 2.049 178.701 176.600 0.085 0.000 0.998 517 E CA 1.051 57.478 56.400 0.046 0.000 0.806 517 E CB -0.273 29.448 29.700 0.036 0.000 0.738 517 E HN 0.673 nan 8.360 nan 0.000 0.459 518 W N 2.474 123.794 121.300 0.032 0.000 2.354 518 W HA -0.197 4.464 4.660 0.000 0.000 0.315 518 W C 1.320 177.881 176.519 0.069 0.000 1.206 518 W CA 1.635 59.031 57.345 0.084 0.000 1.290 518 W CB -0.370 29.251 29.460 0.269 0.000 1.152 518 W HN 0.032 nan 8.180 nan 0.000 0.489 519 D N 0.330 121.014 120.400 0.474 0.000 2.123 519 D HA -0.228 4.412 4.640 0.000 0.000 0.196 519 D C 2.032 178.396 176.300 0.105 0.000 0.992 519 D CA 2.017 56.214 54.000 0.327 0.000 0.833 519 D CB -0.485 40.503 40.800 0.314 0.000 0.954 519 D HN 0.219 nan 8.370 nan 0.000 0.455 520 K N 0.057 120.483 120.400 0.043 0.000 2.032 520 K HA -0.171 4.150 4.320 0.000 0.000 0.209 520 K C 2.117 178.640 176.600 -0.128 0.000 1.048 520 K CA 0.815 57.085 56.287 -0.028 0.000 0.927 520 K CB -0.180 32.294 32.500 -0.042 0.000 0.712 520 K HN 0.010 nan 8.250 nan 0.000 0.441 521 L N 0.995 122.050 121.223 -0.281 0.000 1.993 521 L HA -0.139 4.201 4.340 0.000 0.000 0.206 521 L C 2.398 178.951 176.870 -0.529 0.000 1.074 521 L CA 2.586 57.072 54.840 -0.589 0.000 0.746 521 L CB -1.135 40.389 42.059 -0.893 0.000 0.896 521 L HN 0.441 nan 8.230 nan 0.000 0.435 522 T N -3.202 111.064 114.554 -0.479 0.000 2.946 522 T HA -0.225 4.125 4.350 0.000 0.000 0.271 522 T C 1.657 176.538 174.700 0.302 0.000 1.104 522 T CA 1.652 63.692 62.100 -0.100 0.000 1.114 522 T CB -0.445 68.174 68.868 -0.416 0.000 0.867 522 T HN 0.576 nan 8.240 nan 0.000 0.513 523 Q N 0.564 120.452 119.800 0.148 0.000 2.402 523 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 523 Q C 0.399 176.496 176.000 0.160 0.000 0.919 523 Q CA -0.093 55.818 55.803 0.179 0.000 0.923 523 Q CB 0.065 28.882 28.738 0.131 0.000 1.048 523 Q HN 0.618 nan 8.270 nan 0.000 0.515 524 D N 1.063 121.544 120.400 0.135 0.000 2.506 524 D HA -0.100 4.540 4.640 0.000 0.000 0.234 524 D C 0.827 177.243 176.300 0.192 0.000 1.143 524 D CA 0.572 54.650 54.000 0.128 0.000 0.871 524 D CB 0.806 41.662 40.800 0.094 0.000 1.190 524 D HN -0.093 nan 8.370 nan 0.000 0.459 525 K N 1.044 121.524 120.400 0.133 0.000 2.305 525 K HA -0.000 4.320 4.320 0.000 0.000 0.199 525 K C 1.246 177.923 176.600 0.129 0.000 1.047 525 K CA 0.436 56.795 56.287 0.119 0.000 0.976 525 K CB 0.212 32.758 32.500 0.076 0.000 0.765 525 K HN 0.263 nan 8.250 nan 0.000 0.474 526 S N -0.036 115.752 115.700 0.147 0.000 2.528 526 S HA 0.037 4.507 4.470 0.000 0.000 0.219 526 S C 0.913 175.645 174.600 0.220 0.000 0.985 526 S CA -0.031 58.255 58.200 0.143 0.000 0.914 526 S CB -0.088 63.180 63.200 0.113 0.000 0.776 526 S HN 0.363 nan 8.310 nan 0.000 0.526 527 F N 3.000 123.025 119.950 0.125 0.000 2.317 527 F HA 0.212 4.739 4.527 0.001 0.000 0.293 527 F C 1.582 177.596 175.800 0.357 0.000 1.085 527 F CA 0.661 58.784 58.000 0.205 0.000 1.390 527 F CB -0.259 38.818 39.000 0.128 0.000 1.077 527 F HN 0.076 nan 8.300 nan 0.000 0.517 528 N N 0.648 119.486 118.700 0.230 0.000 2.519 528 N HA -0.137 4.604 4.740 0.000 0.000 0.186 528 N C -0.329 175.202 175.510 0.035 0.000 1.062 528 N CA 0.870 53.962 53.050 0.070 0.000 0.910 528 N CB -0.600 37.907 38.487 0.034 0.000 0.958 528 N HN 0.398 nan 8.380 nan 0.000 0.445 529 D N 0.719 121.177 120.400 0.096 0.000 2.232 529 D HA 0.070 4.710 4.640 0.000 0.000 0.242 529 D C 0.103 176.460 176.300 0.095 0.000 1.093 529 D CA -0.643 53.406 54.000 0.082 0.000 0.845 529 D CB 0.505 41.339 40.800 0.056 0.000 1.124 529 D HN 0.078 nan 8.370 nan 0.000 0.467 530 N N 2.639 121.397 118.700 0.098 0.000 3.167 530 N HA -0.055 4.685 4.740 0.000 0.000 0.318 530 N C -0.007 175.479 175.510 -0.039 0.000 1.268 530 N CA 0.061 53.122 53.050 0.018 0.000 1.197 530 N CB 0.408 38.943 38.487 0.081 0.000 1.464 530 N HN 0.109 nan 8.380 nan 0.000 0.555 531 S N 0.206 115.875 115.700 -0.051 0.000 2.414 531 S HA -0.029 4.441 4.470 0.000 0.000 0.227 531 S C 0.527 175.098 174.600 -0.048 0.000 1.022 531 S CA 0.688 58.870 58.200 -0.030 0.000 0.958 531 S CB 0.015 63.210 63.200 -0.007 0.000 0.797 531 S HN 0.803 nan 8.310 nan 0.000 0.493 532 K N -0.263 120.076 120.400 -0.102 0.000 2.607 532 K HA 0.419 4.739 4.320 0.000 0.000 0.287 532 K C -1.670 174.840 176.600 -0.150 0.000 0.996 532 K CA -1.017 55.219 56.287 -0.083 0.000 0.876 532 K CB 0.480 32.957 32.500 -0.039 0.000 1.496 532 K HN -0.120 nan 8.250 nan 0.000 0.415 533 I N 1.406 121.927 120.570 -0.081 0.000 2.815 533 I HA 0.080 4.251 4.170 0.000 0.000 0.291 533 I C 0.099 176.156 176.117 -0.100 0.000 1.209 533 I CA 0.509 61.753 61.300 -0.093 0.000 1.431 533 I CB -0.180 37.811 38.000 -0.015 0.000 1.351 533 I HN 0.414 nan 8.210 nan 0.000 0.585 534 R N 5.758 126.166 120.500 -0.153 0.000 2.522 534 R HA 0.546 4.886 4.340 0.000 0.000 0.283 534 R C -1.170 175.067 176.300 -0.104 0.000 1.074 534 R CA -0.796 55.231 56.100 -0.121 0.000 0.925 534 R CB 1.994 32.205 30.300 -0.149 0.000 1.205 534 R HN 0.608 nan 8.270 nan 0.000 0.436 535 M N 4.171 123.724 119.600 -0.078 0.000 2.101 535 M HA 0.424 4.905 4.480 0.000 0.000 0.340 535 M C -1.439 174.793 176.300 -0.114 0.000 1.057 535 M CA -0.809 54.442 55.300 -0.082 0.000 0.984 535 M CB 0.882 33.470 32.600 -0.021 0.000 1.560 535 M HN 0.510 nan 8.290 nan 0.000 0.435 536 I N 4.377 124.825 120.570 -0.204 0.000 2.355 536 I HA 0.280 4.450 4.170 0.000 0.000 0.288 536 I C -0.184 175.890 176.117 -0.071 0.000 0.999 536 I CA -0.183 61.000 61.300 -0.195 0.000 1.163 536 I CB 1.592 39.278 38.000 -0.524 0.000 1.316 536 I HN 0.604 nan 8.210 nan 0.000 0.454 537 E N 6.474 126.682 120.200 0.013 0.000 2.081 537 E HA 0.418 4.768 4.350 0.000 0.000 0.281 537 E C -1.277 175.393 176.600 0.117 0.000 0.986 537 E CA -0.537 55.900 56.400 0.062 0.000 0.796 537 E CB 0.947 30.695 29.700 0.081 0.000 1.085 537 E HN 0.416 nan 8.360 nan 0.000 0.398 538 V N 6.077 126.093 119.914 0.171 0.000 2.432 538 V HA 0.192 4.312 4.120 0.000 0.000 0.275 538 V C 0.233 176.417 176.094 0.151 0.000 1.043 538 V CA -0.555 61.877 62.300 0.220 0.000 0.925 538 V CB 1.154 33.175 31.823 0.331 0.000 0.985 538 V HN 0.782 nan 8.190 nan 0.000 0.466 539 M N 6.955 126.631 119.600 0.127 0.000 2.084 539 M HA 0.550 5.030 4.480 0.000 0.000 0.351 539 M C -0.686 175.660 176.300 0.076 0.000 1.240 539 M CA -0.026 55.329 55.300 0.092 0.000 1.083 539 M CB 0.470 33.114 32.600 0.074 0.000 1.593 539 M HN 0.417 nan 8.290 nan 0.000 0.463 540 L N 4.051 125.312 121.223 0.065 0.000 2.309 540 L HA 0.657 4.998 4.340 0.000 0.000 0.261 540 L C -2.210 174.679 176.870 0.031 0.000 1.021 540 L CA -1.968 52.902 54.840 0.049 0.000 0.823 540 L CB 2.424 44.518 42.059 0.059 0.000 1.366 540 L HN 0.404 nan 8.230 nan 0.000 0.423 541 P HA 0.064 nan 4.420 nan 0.000 0.272 541 P C 0.620 177.898 177.300 -0.036 0.000 1.230 541 P CA -0.390 62.719 63.100 0.015 0.000 0.788 541 P CB 0.820 32.549 31.700 0.048 0.000 0.949 542 V N 0.597 120.435 119.914 -0.127 0.000 2.358 542 V HA -0.174 3.946 4.120 0.000 0.000 0.246 542 V C 1.165 176.953 176.094 -0.510 0.000 1.047 542 V CA 1.894 63.964 62.300 -0.383 0.000 1.035 542 V CB -0.910 30.518 31.823 -0.657 0.000 0.658 542 V HN 0.500 nan 8.190 nan 0.000 0.452 543 F N -0.525 119.444 119.950 0.031 0.000 2.647 543 F HA 0.345 4.872 4.527 0.000 0.000 0.300 543 F C 0.517 176.335 175.800 0.030 0.000 1.106 543 F CA -0.962 57.054 58.000 0.028 0.000 1.313 543 F CB -0.083 38.926 39.000 0.015 0.000 1.007 543 F HN 0.076 nan 8.300 nan 0.000 0.536 544 D N 1.548 122.028 120.400 0.134 0.000 2.304 544 D HA 0.595 5.235 4.640 0.000 0.000 0.250 544 D C -0.425 175.940 176.300 0.109 0.000 1.107 544 D CA 0.141 54.208 54.000 0.112 0.000 0.885 544 D CB 1.175 42.024 40.800 0.083 0.000 1.192 544 D HN 0.206 nan 8.370 nan 0.000 0.436 545 A N 3.568 126.453 122.820 0.107 0.000 2.612 545 A HA 0.628 4.948 4.320 0.000 0.000 0.293 545 A C -2.774 174.876 177.584 0.110 0.000 1.075 545 A CA -1.211 50.890 52.037 0.107 0.000 0.680 545 A CB 1.463 20.495 19.000 0.053 0.000 1.279 545 A HN 0.519 nan 8.150 nan 0.000 0.411 546 P HA 0.099 nan 4.420 nan 0.000 0.270 546 P C 0.303 177.628 177.300 0.041 0.000 1.223 546 P CA 0.187 63.365 63.100 0.130 0.000 0.785 546 P CB 0.877 32.641 31.700 0.107 0.000 0.923 547 Q N 3.592 123.419 119.800 0.046 0.000 2.002 547 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 547 Q C 1.762 177.759 176.000 -0.005 0.000 0.988 547 Q CA 2.713 58.528 55.803 0.020 0.000 0.843 547 Q CB -1.405 27.351 28.738 0.030 0.000 0.908 547 Q HN 0.543 nan 8.270 nan 0.000 0.420 548 N N 0.514 119.220 118.700 0.011 0.000 2.182 548 N HA -0.226 4.514 4.740 0.000 0.000 0.192 548 N C 1.662 177.147 175.510 -0.041 0.000 1.007 548 N CA 1.919 54.989 53.050 0.033 0.000 0.873 548 N CB -0.746 37.800 38.487 0.099 0.000 0.998 548 N HN 0.457 nan 8.380 nan 0.000 0.436 549 L N 1.209 122.304 121.223 -0.213 0.000 2.127 549 L HA 0.067 4.407 4.340 0.000 0.000 0.203 549 L C 2.292 178.979 176.870 -0.306 0.000 1.080 549 L CA 0.976 55.469 54.840 -0.578 0.000 0.768 549 L CB -0.783 40.711 42.059 -0.941 0.000 0.924 549 L HN 0.149 nan 8.230 nan 0.000 0.444 550 V N -2.515 117.304 119.914 -0.159 0.000 3.186 550 V HA -0.154 3.966 4.120 0.000 0.000 0.270 550 V C 2.105 178.167 176.094 -0.055 0.000 1.149 550 V CA 1.759 64.010 62.300 -0.081 0.000 1.160 550 V CB -1.095 30.710 31.823 -0.029 0.000 0.758 550 V HN 0.686 nan 8.190 nan 0.000 0.516 551 E N 1.428 121.596 120.200 -0.054 0.000 2.099 551 E HA -0.185 4.165 4.350 0.000 0.000 0.191 551 E C 2.222 178.817 176.600 -0.007 0.000 0.962 551 E CA 0.945 57.336 56.400 -0.016 0.000 0.826 551 E CB -0.015 29.689 29.700 0.006 0.000 0.788 551 E HN 0.835 nan 8.360 nan 0.000 0.461 552 Q N 0.080 119.870 119.800 -0.016 0.000 2.389 552 Q HA 0.152 4.493 4.340 0.000 0.000 0.204 552 Q C 1.712 177.701 176.000 -0.018 0.000 0.944 552 Q CA 1.111 56.922 55.803 0.013 0.000 0.908 552 Q CB -0.075 28.697 28.738 0.056 0.000 1.002 552 Q HN 0.206 nan 8.270 nan 0.000 0.493 553 A N 1.487 124.268 122.820 -0.064 0.000 2.024 553 A HA -0.189 4.131 4.320 0.000 0.000 0.220 553 A C 1.878 179.456 177.584 -0.010 0.000 1.164 553 A CA 1.533 53.539 52.037 -0.052 0.000 0.643 553 A CB -0.335 18.622 19.000 -0.071 0.000 0.806 553 A HN 0.401 nan 8.150 nan 0.000 0.451 554 K N -0.270 120.126 120.400 -0.006 0.000 2.031 554 K HA -0.040 4.280 4.320 0.000 0.000 0.205 554 K C 1.968 178.577 176.600 0.015 0.000 1.049 554 K CA 1.566 57.855 56.287 0.004 0.000 0.939 554 K CB -0.435 32.066 32.500 0.002 0.000 0.717 554 K HN 0.683 nan 8.250 nan 0.000 0.438 555 L N -1.381 119.855 121.223 0.021 0.000 2.270 555 L HA 0.154 4.494 4.340 0.000 0.000 0.210 555 L C 0.570 177.459 176.870 0.033 0.000 1.104 555 L CA 0.480 55.338 54.840 0.030 0.000 0.804 555 L CB -0.112 41.970 42.059 0.039 0.000 0.937 555 L HN -0.091 nan 8.230 nan 0.000 0.450 556 T N 0.000 114.572 114.554 0.030 0.000 3.816 556 T HA 0.000 4.350 4.350 0.000 0.000 0.228 556 T CA 0.000 62.118 62.100 0.031 0.000 1.349 556 T CB 0.000 68.888 68.868 0.033 0.000 0.612 556 T HN 0.000 nan 8.240 nan 0.000 0.658