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 3csg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLVIWINGDK GYNGLAEVGK KFEKDTGIKV TVEHPDKLEE KFPQVAATGD DATA SEQUENCE GPDIIFWAHD RFGGYAQSGL LAEITPDKAF QDKLYPFTWD AVRYNGKLIA DATA SEQUENCE YPIAVEALSL IYNKDLLPNP PKTWEEIPAL DKELKAKGKS ALMFNLQEPY DATA SEQUENCE FTWPLIAADG GYAFKYENGK YDIKDVGVDN AGAKAGLTFL VDLIKNKHMN DATA SEQUENCE ADTDYSIAEA AFNKGETAMT INGPWAWSNI DTSKVNYGVT VLPTFKGQPS DATA SEQUENCE KPFVGVLSAG INAASPNKEL AKEFLENYLL TDEGLEAVNK DKPLGAVALK DATA SEQUENCE SYEEELAKDP RIAATMENAQ KGEIMPNIPQ MSAFWYAVRT AVINAASGRQ DATA SEQUENCE TVDEALKDAQ TRITKGSSVP TNLEVVAATP TSLLISWDAS YSSSVSYYRI DATA SEQUENCE TYGETGGNSP VQEFTVPGSK STATISGLSP GVDYTITVYA YSYYYYYYSS DATA SEQUENCE PISINYRT 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.587 176.600 -0.022 0.000 0.988 6 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 6 K CB 0.000 32.516 32.500 0.027 0.000 1.064 7 L N 2.445 123.635 121.223 -0.055 0.000 2.343 7 L HA 0.463 4.687 4.340 -0.193 0.000 0.278 7 L C -0.592 176.200 176.870 -0.130 0.000 0.996 7 L CA -0.939 53.817 54.840 -0.139 0.000 0.831 7 L CB 2.275 44.154 42.059 -0.300 0.000 1.232 7 L HN -0.290 nan 8.230 nan 0.000 0.413 8 V N 5.210 125.063 119.914 -0.103 0.000 2.347 8 V HA 0.459 4.463 4.120 -0.193 0.000 0.280 8 V C 0.143 176.208 176.094 -0.048 0.000 1.021 8 V CA -0.260 62.008 62.300 -0.053 0.000 0.847 8 V CB 1.715 33.512 31.823 -0.043 0.000 0.990 8 V HN 0.501 nan 8.190 nan 0.000 0.444 9 I N 3.838 124.436 120.570 0.047 0.000 2.441 9 I HA 0.472 4.527 4.170 -0.193 0.000 0.295 9 I C -0.981 175.375 176.117 0.398 0.000 0.994 9 I CA -0.481 60.911 61.300 0.154 0.000 1.144 9 I CB 2.086 40.166 38.000 0.134 0.000 1.314 9 I HN 0.485 nan 8.210 nan 0.000 0.445 10 W N 6.862 128.264 121.300 0.170 0.000 2.529 10 W HA 0.711 5.251 4.660 -0.199 0.000 0.321 10 W C -0.457 176.231 176.519 0.282 0.000 1.047 10 W CA -0.986 56.462 57.345 0.173 0.000 1.216 10 W CB 1.392 30.940 29.460 0.147 0.000 1.357 10 W HN 0.214 nan 8.180 nan 0.000 0.489 11 I N 3.112 123.918 120.570 0.394 0.000 2.913 11 I HA 0.317 4.371 4.170 -0.193 0.000 0.302 11 I C -0.288 175.973 176.117 0.240 0.000 1.246 11 I CA -0.811 60.672 61.300 0.305 0.000 1.010 11 I CB 1.723 39.738 38.000 0.026 0.000 1.259 11 I HN 0.207 nan 8.210 nan 0.000 0.434 12 N N 3.030 121.874 118.700 0.241 0.000 2.453 12 N HA 0.206 4.830 4.740 -0.193 0.000 0.253 12 N C 0.982 176.557 175.510 0.109 0.000 1.252 12 N CA 1.044 54.212 53.050 0.196 0.000 0.917 12 N CB 1.431 39.998 38.487 0.134 0.000 1.117 12 N HN 0.757 nan 8.380 nan 0.000 0.442 13 G N 0.242 109.082 108.800 0.066 0.000 2.559 13 G HA2 -0.196 3.648 3.960 -0.193 0.000 0.216 13 G HA3 -0.196 3.648 3.960 -0.193 0.000 0.216 13 G C 0.586 175.547 174.900 0.101 0.000 1.126 13 G CA 0.728 45.811 45.100 -0.029 0.000 0.778 13 G HN 0.788 nan 8.290 nan 0.000 0.543 14 D N -0.442 119.996 120.400 0.064 0.000 2.349 14 D HA 0.073 4.598 4.640 -0.193 0.000 0.214 14 D C 0.805 177.110 176.300 0.008 0.000 1.063 14 D CA 0.091 54.109 54.000 0.030 0.000 0.847 14 D CB 0.248 41.049 40.800 0.000 0.000 0.933 14 D HN 0.033 nan 8.370 nan 0.000 0.513 15 K N 0.081 120.501 120.400 0.032 0.000 2.210 15 K HA 0.539 4.744 4.320 -0.193 0.000 0.236 15 K C 0.826 177.400 176.600 -0.043 0.000 1.016 15 K CA -0.825 55.455 56.287 -0.012 0.000 0.913 15 K CB 0.686 33.171 32.500 -0.025 0.000 1.141 15 K HN -0.002 nan 8.250 nan 0.000 0.462 16 G N 1.734 110.479 108.800 -0.092 0.000 3.213 16 G HA2 0.110 3.954 3.960 -0.193 0.000 0.263 16 G HA3 0.110 3.954 3.960 -0.193 0.000 0.263 16 G C 0.705 175.514 174.900 -0.153 0.000 0.829 16 G CA -0.206 44.793 45.100 -0.168 0.000 1.983 16 G HN 0.596 nan 8.290 nan 0.000 0.616 17 Y N -0.537 119.704 120.300 -0.098 0.000 2.421 17 Y HA -0.038 4.397 4.550 -0.192 0.000 0.292 17 Y C 2.005 177.890 175.900 -0.025 0.000 1.136 17 Y CA 0.957 59.014 58.100 -0.072 0.000 1.255 17 Y CB -0.464 37.959 38.460 -0.063 0.000 0.991 17 Y HN 0.387 nan 8.280 nan 0.000 0.552 18 N N 0.656 119.201 118.700 -0.258 0.000 2.171 18 N HA -0.042 4.583 4.740 -0.193 0.000 0.184 18 N C 2.220 177.711 175.510 -0.032 0.000 1.021 18 N CA 0.834 53.831 53.050 -0.087 0.000 0.854 18 N CB -0.419 37.959 38.487 -0.182 0.000 0.994 18 N HN 0.531 nan 8.380 nan 0.000 0.426 19 G N 1.519 110.276 108.800 -0.072 0.000 2.446 19 G HA2 -0.243 3.601 3.960 -0.193 0.000 0.217 19 G HA3 -0.243 3.601 3.960 -0.193 0.000 0.217 19 G C 1.441 176.351 174.900 0.017 0.000 1.168 19 G CA 0.509 45.593 45.100 -0.027 0.000 0.771 19 G HN 0.163 nan 8.290 nan 0.000 0.551 20 L N 1.475 122.707 121.223 0.016 0.000 2.042 20 L HA 0.050 4.274 4.340 -0.193 0.000 0.210 20 L C 3.008 179.962 176.870 0.140 0.000 1.076 20 L CA 2.219 57.102 54.840 0.071 0.000 0.749 20 L CB -0.662 41.397 42.059 0.001 0.000 0.893 20 L HN 0.243 nan 8.230 nan 0.000 0.432 21 A N -1.166 121.723 122.820 0.115 0.000 2.015 21 A HA -0.181 4.024 4.320 -0.193 0.000 0.219 21 A C 2.135 179.788 177.584 0.115 0.000 1.163 21 A CA 1.562 53.670 52.037 0.118 0.000 0.646 21 A CB -0.517 18.556 19.000 0.122 0.000 0.806 21 A HN 0.634 nan 8.150 nan 0.000 0.448 22 E N -0.263 119.996 120.200 0.098 0.000 2.072 22 E HA -0.114 4.121 4.350 -0.193 0.000 0.191 22 E C 1.977 178.656 176.600 0.132 0.000 0.985 22 E CA 1.256 57.712 56.400 0.094 0.000 0.801 22 E CB -0.279 29.458 29.700 0.061 0.000 0.750 22 E HN 0.411 nan 8.360 nan 0.000 0.452 23 V N 1.074 121.079 119.914 0.152 0.000 2.332 23 V HA -0.227 3.777 4.120 -0.193 0.000 0.248 23 V C 2.383 178.681 176.094 0.340 0.000 1.055 23 V CA 2.022 64.446 62.300 0.206 0.000 1.038 23 V CB -1.019 30.891 31.823 0.145 0.000 0.651 23 V HN 0.408 nan 8.190 nan 0.000 0.450 24 G N 0.894 109.904 108.800 0.350 0.000 2.443 24 G HA2 -0.267 3.578 3.960 -0.193 0.000 0.219 24 G HA3 -0.267 3.578 3.960 -0.193 0.000 0.219 24 G C 1.513 176.541 174.900 0.212 0.000 1.131 24 G CA 1.068 46.339 45.100 0.285 0.000 0.775 24 G HN 0.699 nan 8.290 nan 0.000 0.547 25 K N 0.572 121.070 120.400 0.164 0.000 2.186 25 K HA 0.206 4.410 4.320 -0.193 0.000 0.202 25 K C 2.090 178.763 176.600 0.121 0.000 1.052 25 K CA 1.195 57.553 56.287 0.119 0.000 0.965 25 K CB -0.139 32.415 32.500 0.090 0.000 0.746 25 K HN 0.239 nan 8.250 nan 0.000 0.457 26 K N 0.242 120.736 120.400 0.157 0.000 2.057 26 K HA -0.147 4.057 4.320 -0.193 0.000 0.207 26 K C 1.862 178.546 176.600 0.141 0.000 1.049 26 K CA 1.295 57.686 56.287 0.173 0.000 0.931 26 K CB -0.280 32.361 32.500 0.234 0.000 0.714 26 K HN 0.196 nan 8.250 nan 0.000 0.440 27 F N 2.392 122.261 119.950 -0.135 0.000 2.091 27 F HA -0.229 4.182 4.527 -0.192 0.000 0.299 27 F C 2.301 178.007 175.800 -0.156 0.000 1.103 27 F CA 2.160 59.917 58.000 -0.404 0.000 1.228 27 F CB -0.280 38.547 39.000 -0.288 0.000 0.984 27 F HN 0.220 nan 8.300 nan 0.000 0.477 28 E N 0.096 120.320 120.200 0.040 0.000 2.153 28 E HA -0.306 3.928 4.350 -0.193 0.000 0.194 28 E C 2.190 178.749 176.600 -0.068 0.000 0.988 28 E CA 1.219 57.599 56.400 -0.034 0.000 0.811 28 E CB -0.153 29.572 29.700 0.041 0.000 0.746 28 E HN 0.241 nan 8.360 nan 0.000 0.466 29 K N 0.897 121.284 120.400 -0.023 0.000 2.113 29 K HA -0.179 4.026 4.320 -0.193 0.000 0.208 29 K C 1.181 177.757 176.600 -0.041 0.000 1.047 29 K CA 2.101 58.383 56.287 -0.007 0.000 0.928 29 K CB 0.036 32.560 32.500 0.039 0.000 0.716 29 K HN 0.139 nan 8.250 nan 0.000 0.446 30 D N -2.182 118.161 120.400 -0.095 0.000 2.392 30 D HA 0.027 4.552 4.640 -0.193 0.000 0.206 30 D C 1.219 177.410 176.300 -0.182 0.000 1.046 30 D CA 1.330 55.274 54.000 -0.093 0.000 0.865 30 D CB 0.742 41.529 40.800 -0.023 0.000 0.969 30 D HN 0.483 nan 8.370 nan 0.000 0.509 31 T N -4.659 109.717 114.554 -0.297 0.000 2.980 31 T HA 0.330 4.565 4.350 -0.193 0.000 0.252 31 T C 1.725 176.308 174.700 -0.195 0.000 0.962 31 T CA 0.699 62.604 62.100 -0.324 0.000 0.932 31 T CB 0.854 69.323 68.868 -0.666 0.000 1.188 31 T HN 0.077 nan 8.240 nan 0.000 0.500 32 G N 1.877 110.582 108.800 -0.158 0.000 2.162 32 G HA2 -0.181 3.664 3.960 -0.193 0.000 0.260 32 G HA3 -0.181 3.664 3.960 -0.193 0.000 0.260 32 G C 0.008 174.870 174.900 -0.064 0.000 0.976 32 G CA 0.178 45.227 45.100 -0.085 0.000 0.655 32 G HN 0.585 nan 8.290 nan 0.000 0.533 33 I N 1.167 121.684 120.570 -0.090 0.000 2.371 33 I HA 0.269 4.323 4.170 -0.193 0.000 0.290 33 I C 0.350 176.499 176.117 0.054 0.000 1.028 33 I CA -0.803 60.496 61.300 -0.002 0.000 1.345 33 I CB 1.260 39.292 38.000 0.053 0.000 1.407 33 I HN -0.060 nan 8.210 nan 0.000 0.501 34 K N 5.996 126.421 120.400 0.040 0.000 2.276 34 K HA 0.367 4.572 4.320 -0.193 0.000 0.283 34 K C -0.470 176.148 176.600 0.029 0.000 1.044 34 K CA -0.491 55.818 56.287 0.037 0.000 0.944 34 K CB 1.282 33.793 32.500 0.018 0.000 1.012 34 K HN 0.247 nan 8.250 nan 0.000 0.472 35 V N 2.689 122.613 119.914 0.018 0.000 2.427 35 V HA 0.315 4.320 4.120 -0.193 0.000 0.286 35 V C 0.086 176.156 176.094 -0.039 0.000 1.034 35 V CA -0.600 61.654 62.300 -0.076 0.000 0.893 35 V CB 1.764 33.475 31.823 -0.186 0.000 0.982 35 V HN 0.696 nan 8.190 nan 0.000 0.452 36 T N 4.174 118.703 114.554 -0.042 0.000 2.864 36 T HA 0.450 4.684 4.350 -0.193 0.000 0.299 36 T C -0.444 174.276 174.700 0.034 0.000 1.011 36 T CA -0.298 61.808 62.100 0.010 0.000 0.975 36 T CB 1.371 70.252 68.868 0.021 0.000 0.962 36 T HN 0.337 nan 8.240 nan 0.000 0.448 37 V N 4.671 124.623 119.914 0.064 0.000 2.383 37 V HA 0.416 4.420 4.120 -0.193 0.000 0.275 37 V C 0.192 176.350 176.094 0.107 0.000 1.036 37 V CA -0.586 61.781 62.300 0.110 0.000 0.889 37 V CB 1.131 33.034 31.823 0.133 0.000 0.985 37 V HN 0.824 nan 8.190 nan 0.000 0.459 38 E N 2.923 123.200 120.200 0.128 0.000 2.263 38 E HA 0.638 4.872 4.350 -0.193 0.000 0.264 38 E C -1.093 175.437 176.600 -0.117 0.000 0.923 38 E CA -0.822 55.542 56.400 -0.060 0.000 0.802 38 E CB 1.935 31.605 29.700 -0.050 0.000 1.228 38 E HN 0.983 nan 8.360 nan 0.000 0.417 39 H N -1.347 117.528 119.070 -0.325 0.000 2.439 39 H HA 0.324 4.764 4.556 -0.193 0.000 0.228 39 H C -2.716 172.402 175.328 -0.350 0.000 1.423 39 H CA -2.172 53.678 56.048 -0.330 0.000 1.386 39 H CB -0.462 29.038 29.762 -0.437 0.000 1.641 39 H HN 0.184 nan 8.280 nan 0.000 0.508 40 P HA 0.040 nan 4.420 nan 0.000 0.270 40 P C -0.113 177.023 177.300 -0.272 0.000 1.223 40 P CA -0.191 62.616 63.100 -0.488 0.000 0.785 40 P CB 1.086 32.304 31.700 -0.804 0.000 0.923 41 D N 2.038 122.324 120.400 -0.190 0.000 2.443 41 D HA -0.012 4.512 4.640 -0.193 0.000 0.239 41 D C 0.699 176.937 176.300 -0.105 0.000 1.136 41 D CA 0.388 54.329 54.000 -0.098 0.000 0.879 41 D CB 0.132 40.888 40.800 -0.074 0.000 1.195 41 D HN 0.254 nan 8.370 nan 0.000 0.443 42 K N 1.047 121.419 120.400 -0.046 0.000 3.096 42 K HA -0.190 4.014 4.320 -0.193 0.000 0.266 42 K C 1.157 177.695 176.600 -0.103 0.000 1.043 42 K CA 0.175 56.431 56.287 -0.052 0.000 0.758 42 K CB -1.756 30.717 32.500 -0.046 0.000 1.260 42 K HN 0.495 nan 8.250 nan 0.000 0.481 43 L N -0.435 120.721 121.223 -0.112 0.000 2.141 43 L HA -0.060 4.165 4.340 -0.193 0.000 0.209 43 L C 2.194 179.022 176.870 -0.070 0.000 1.094 43 L CA 2.016 56.782 54.840 -0.123 0.000 0.763 43 L CB -0.420 41.596 42.059 -0.072 0.000 0.908 43 L HN 0.296 nan 8.230 nan 0.000 0.437 44 E N 1.136 121.075 120.200 -0.436 0.000 2.204 44 E HA -0.249 3.986 4.350 -0.193 0.000 0.194 44 E C 1.564 178.094 176.600 -0.116 0.000 0.989 44 E CA 1.688 57.751 56.400 -0.561 0.000 0.824 44 E CB -0.430 28.368 29.700 -1.505 0.000 0.756 44 E HN 0.825 nan 8.360 nan 0.000 0.477 45 E N 0.815 120.960 120.200 -0.091 0.000 2.170 45 E HA -0.002 4.233 4.350 -0.193 0.000 0.191 45 E C 2.015 178.634 176.600 0.032 0.000 0.981 45 E CA 0.546 56.941 56.400 -0.009 0.000 0.830 45 E CB 0.081 29.767 29.700 -0.023 0.000 0.775 45 E HN 0.242 nan 8.360 nan 0.000 0.470 46 K N 0.434 120.870 120.400 0.060 0.000 2.167 46 K HA -0.046 4.158 4.320 -0.193 0.000 0.203 46 K C 1.836 178.551 176.600 0.191 0.000 1.052 46 K CA 0.505 56.858 56.287 0.109 0.000 0.956 46 K CB -0.153 32.405 32.500 0.097 0.000 0.735 46 K HN -0.003 nan 8.250 nan 0.000 0.451 47 F N 3.606 123.666 119.950 0.184 0.000 2.045 47 F HA -0.225 4.189 4.527 -0.188 0.000 0.297 47 F C -1.106 174.528 175.800 -0.276 0.000 1.114 47 F CA 1.613 59.592 58.000 -0.036 0.000 1.207 47 F CB -0.945 37.953 39.000 -0.170 0.000 0.964 47 F HN -0.006 nan 8.300 nan 0.000 0.486 48 P HA -0.179 nan 4.420 nan 0.000 0.220 48 P C 1.137 178.207 177.300 -0.383 0.000 1.148 48 P CA 1.775 64.558 63.100 -0.529 0.000 0.803 48 P CB -0.274 31.311 31.700 -0.193 0.000 0.782 49 Q N 0.179 119.841 119.800 -0.231 0.000 2.020 49 Q HA -0.095 4.130 4.340 -0.193 0.000 0.202 49 Q C 2.372 178.251 176.000 -0.202 0.000 0.982 49 Q CA 2.022 57.728 55.803 -0.162 0.000 0.838 49 Q CB -0.953 27.742 28.738 -0.072 0.000 0.899 49 Q HN 0.237 nan 8.270 nan 0.000 0.423 50 V N -1.691 118.092 119.914 -0.219 0.000 2.453 50 V HA -0.041 3.963 4.120 -0.193 0.000 0.247 50 V C 2.217 178.075 176.094 -0.394 0.000 1.048 50 V CA 1.498 63.654 62.300 -0.240 0.000 1.049 50 V CB -1.126 30.617 31.823 -0.132 0.000 0.672 50 V HN 0.272 nan 8.190 nan 0.000 0.457 51 A N 0.909 123.324 122.820 -0.675 0.000 1.933 51 A HA 0.105 4.309 4.320 -0.193 0.000 0.218 51 A C 2.451 179.753 177.584 -0.470 0.000 1.175 51 A CA 2.142 53.726 52.037 -0.755 0.000 0.628 51 A CB -1.037 17.109 19.000 -1.422 0.000 0.814 51 A HN 0.975 nan 8.150 nan 0.000 0.444 52 A N -0.395 122.178 122.820 -0.411 0.000 2.067 52 A HA -0.008 4.197 4.320 -0.193 0.000 0.219 52 A C 2.035 179.492 177.584 -0.212 0.000 1.158 52 A CA 2.012 53.880 52.037 -0.281 0.000 0.661 52 A CB -0.912 17.939 19.000 -0.247 0.000 0.801 52 A HN 0.779 nan 8.150 nan 0.000 0.452 53 T N -4.958 109.473 114.554 -0.204 0.000 3.186 53 T HA 0.448 4.682 4.350 -0.193 0.000 0.257 53 T C 1.144 175.755 174.700 -0.148 0.000 1.029 53 T CA 0.876 62.885 62.100 -0.152 0.000 0.916 53 T CB 0.082 68.875 68.868 -0.125 0.000 1.041 53 T HN 1.594 nan 8.240 nan 0.000 0.562 54 G N 1.040 109.732 108.800 -0.179 0.000 2.143 54 G HA2 -0.192 3.652 3.960 -0.193 0.000 0.249 54 G HA3 -0.192 3.652 3.960 -0.193 0.000 0.249 54 G C -0.315 174.486 174.900 -0.165 0.000 0.981 54 G CA 0.151 45.154 45.100 -0.161 0.000 0.665 54 G HN 0.589 nan 8.290 nan 0.000 0.528 55 D N -0.238 120.044 120.400 -0.197 0.000 2.589 55 D HA 0.703 5.227 4.640 -0.193 0.000 0.268 55 D C 1.023 177.161 176.300 -0.270 0.000 1.182 55 D CA 0.863 54.752 54.000 -0.186 0.000 1.087 55 D CB 0.404 41.120 40.800 -0.140 0.000 1.186 55 D HN 1.404 nan 8.370 nan 0.000 0.620 56 G N -0.067 108.566 108.800 -0.278 0.000 2.655 56 G HA2 -0.041 3.804 3.960 -0.193 0.000 0.680 56 G HA3 -0.041 3.804 3.960 -0.193 0.000 0.680 56 G C -2.763 171.848 174.900 -0.482 0.000 1.302 56 G CA -0.759 44.050 45.100 -0.484 0.000 0.872 56 G HN 0.435 nan 8.290 nan 0.000 0.540 57 P HA 0.285 nan 4.420 nan 0.000 0.274 57 P C 0.080 177.215 177.300 -0.274 0.000 1.256 57 P CA -0.075 62.690 63.100 -0.559 0.000 0.795 57 P CB 0.772 31.949 31.700 -0.872 0.000 1.038 58 D N -0.290 119.997 120.400 -0.189 0.000 2.162 58 D HA 0.058 4.582 4.640 -0.193 0.000 0.203 58 D C 0.726 176.960 176.300 -0.110 0.000 0.967 58 D CA 1.381 55.306 54.000 -0.125 0.000 0.840 58 D CB 0.281 41.016 40.800 -0.109 0.000 0.972 58 D HN 0.335 nan 8.370 nan 0.000 0.482 59 I N 0.819 121.323 120.570 -0.109 0.000 2.582 59 I HA 0.349 4.403 4.170 -0.193 0.000 0.292 59 I C -0.729 175.365 176.117 -0.038 0.000 1.066 59 I CA -0.799 60.456 61.300 -0.075 0.000 1.053 59 I CB 3.271 41.268 38.000 -0.005 0.000 1.241 59 I HN -0.208 nan 8.210 nan 0.000 0.421 60 I N 5.099 125.595 120.570 -0.122 0.000 2.465 60 I HA 0.491 4.545 4.170 -0.193 0.000 0.291 60 I C -1.529 174.723 176.117 0.224 0.000 1.014 60 I CA -0.456 60.853 61.300 0.015 0.000 1.093 60 I CB 1.455 39.156 38.000 -0.498 0.000 1.267 60 I HN 0.333 nan 8.210 nan 0.000 0.431 61 F N 7.848 128.010 119.950 0.353 0.000 2.415 61 F HA 0.539 4.950 4.527 -0.193 0.000 0.348 61 F C -0.412 175.661 175.800 0.456 0.000 1.119 61 F CA -0.042 58.179 58.000 0.369 0.000 1.069 61 F CB 1.219 40.366 39.000 0.245 0.000 1.124 61 F HN 0.436 nan 8.300 nan 0.000 0.472 62 W N 1.991 123.369 121.300 0.131 0.000 3.057 62 W HA 0.594 5.145 4.660 -0.181 0.000 0.328 62 W C -1.347 174.922 176.519 -0.418 0.000 1.232 62 W CA -1.359 55.944 57.345 -0.071 0.000 1.187 62 W CB 1.483 31.004 29.460 0.103 0.000 1.417 62 W HN 0.611 nan 8.180 nan 0.000 0.569 63 A N 1.494 123.904 122.820 -0.684 0.000 2.531 63 A HA 0.017 4.222 4.320 -0.193 0.000 0.236 63 A C 0.992 178.339 177.584 -0.394 0.000 1.062 63 A CA 1.210 52.996 52.037 -0.418 0.000 0.760 63 A CB -0.169 18.595 19.000 -0.394 0.000 0.995 63 A HN 0.826 nan 8.150 nan 0.000 0.501 64 H N 0.868 119.722 119.070 -0.361 0.000 2.489 64 H HA -0.145 4.296 4.556 -0.191 0.000 0.293 64 H C 1.160 176.421 175.328 -0.111 0.000 1.066 64 H CA 1.475 57.337 56.048 -0.311 0.000 1.305 64 H CB -0.015 29.679 29.762 -0.115 0.000 1.386 64 H HN 0.710 nan 8.280 nan 0.000 0.551 65 D N 0.601 120.557 120.400 -0.741 0.000 2.219 65 D HA -0.187 4.338 4.640 -0.193 0.000 0.205 65 D C 2.169 178.345 176.300 -0.208 0.000 0.970 65 D CA 0.806 54.508 54.000 -0.496 0.000 0.851 65 D CB -0.319 40.230 40.800 -0.419 0.000 0.943 65 D HN 0.288 nan 8.370 nan 0.000 0.488 66 R N -0.592 119.815 120.500 -0.155 0.000 2.153 66 R HA 0.064 4.288 4.340 -0.193 0.000 0.218 66 R C 1.731 177.802 176.300 -0.383 0.000 1.072 66 R CA 0.441 56.392 56.100 -0.249 0.000 0.990 66 R CB -0.869 29.306 30.300 -0.209 0.000 0.889 66 R HN 0.097 nan 8.270 nan 0.000 0.452 67 F N -0.476 119.246 119.950 -0.381 0.000 2.365 67 F HA 0.158 4.568 4.527 -0.195 0.000 0.300 67 F C 2.169 177.854 175.800 -0.191 0.000 1.090 67 F CA 0.962 58.803 58.000 -0.266 0.000 1.408 67 F CB -1.097 37.903 39.000 -0.001 0.000 1.060 67 F HN 0.191 nan 8.300 nan 0.000 0.534 68 G N -0.121 108.694 108.800 0.026 0.000 2.418 68 G HA2 -0.166 3.679 3.960 -0.193 0.000 0.217 68 G HA3 -0.166 3.679 3.960 -0.193 0.000 0.217 68 G C 2.091 176.814 174.900 -0.295 0.000 1.158 68 G CA 0.810 45.861 45.100 -0.081 0.000 0.771 68 G HN 0.471 nan 8.290 nan 0.000 0.545 69 G N 0.020 108.705 108.800 -0.192 0.000 2.418 69 G HA2 -0.208 3.636 3.960 -0.193 0.000 0.217 69 G HA3 -0.208 3.636 3.960 -0.193 0.000 0.217 69 G C 1.634 176.511 174.900 -0.039 0.000 1.158 69 G CA 1.056 46.075 45.100 -0.135 0.000 0.771 69 G HN 0.374 nan 8.290 nan 0.000 0.545 70 Y N 1.195 121.436 120.300 -0.098 0.000 2.200 70 Y HA 0.102 4.531 4.550 -0.202 0.000 0.290 70 Y C 3.091 178.857 175.900 -0.224 0.000 1.137 70 Y CA 0.090 58.128 58.100 -0.104 0.000 1.163 70 Y CB -1.164 37.273 38.460 -0.039 0.000 0.988 70 Y HN 0.273 nan 8.280 nan 0.000 0.518 71 A N -0.058 122.647 122.820 -0.192 0.000 1.929 71 A HA -0.229 3.976 4.320 -0.193 0.000 0.216 71 A C 2.290 179.527 177.584 -0.578 0.000 1.176 71 A CA 1.449 53.263 52.037 -0.371 0.000 0.628 71 A CB -0.874 17.871 19.000 -0.426 0.000 0.816 71 A HN 0.518 nan 8.150 nan 0.000 0.444 72 Q N 0.065 119.371 119.800 -0.822 0.000 2.133 72 Q HA -0.198 4.027 4.340 -0.193 0.000 0.208 72 Q C 1.391 177.217 176.000 -0.291 0.000 0.991 72 Q CA 2.117 57.641 55.803 -0.465 0.000 0.867 72 Q CB -0.205 28.365 28.738 -0.280 0.000 0.911 72 Q HN 0.522 nan 8.270 nan 0.000 0.417 73 S N -0.990 114.571 115.700 -0.232 0.000 2.605 73 S HA 0.236 4.591 4.470 -0.193 0.000 0.217 73 S C 0.731 175.220 174.600 -0.185 0.000 0.958 73 S CA 0.421 58.502 58.200 -0.199 0.000 0.919 73 S CB 0.651 63.766 63.200 -0.141 0.000 0.780 73 S HN 0.726 nan 8.310 nan 0.000 0.507 74 G N 1.493 110.190 108.800 -0.172 0.000 2.160 74 G HA2 -0.246 3.599 3.960 -0.193 0.000 0.251 74 G HA3 -0.246 3.599 3.960 -0.193 0.000 0.251 74 G C 0.498 175.326 174.900 -0.121 0.000 1.008 74 G CA 0.315 45.336 45.100 -0.132 0.000 0.724 74 G HN 0.539 nan 8.290 nan 0.000 0.514 75 L N -1.007 120.146 121.223 -0.117 0.000 2.558 75 L HA 0.393 4.618 4.340 -0.193 0.000 0.225 75 L C 1.155 177.992 176.870 -0.055 0.000 1.128 75 L CA 0.329 55.090 54.840 -0.132 0.000 0.868 75 L CB 0.080 42.029 42.059 -0.183 0.000 1.006 75 L HN 0.221 nan 8.230 nan 0.000 0.454 76 L N -0.011 121.178 121.223 -0.057 0.000 2.346 76 L HA 0.571 4.796 4.340 -0.193 0.000 0.276 76 L C 0.254 177.092 176.870 -0.053 0.000 1.006 76 L CA -0.647 54.150 54.840 -0.072 0.000 0.817 76 L CB 1.874 43.852 42.059 -0.135 0.000 1.272 76 L HN -0.107 nan 8.230 nan 0.000 0.421 77 A N 2.319 125.112 122.820 -0.045 0.000 2.462 77 A HA 0.149 4.354 4.320 -0.193 0.000 0.243 77 A C 0.132 177.706 177.584 -0.015 0.000 1.076 77 A CA -0.165 51.857 52.037 -0.026 0.000 0.773 77 A CB 0.239 19.230 19.000 -0.015 0.000 1.010 77 A HN 0.797 nan 8.150 nan 0.000 0.493 78 E N 1.668 121.864 120.200 -0.007 0.000 2.376 78 E HA 0.326 4.561 4.350 -0.193 0.000 0.266 78 E C -0.132 176.457 176.600 -0.018 0.000 1.009 78 E CA -0.264 56.134 56.400 -0.004 0.000 0.902 78 E CB 0.252 29.953 29.700 0.003 0.000 0.972 78 E HN 0.561 nan 8.360 nan 0.000 0.439 79 I N 1.201 121.743 120.570 -0.047 0.000 2.793 79 I HA 0.445 4.499 4.170 -0.193 0.000 0.313 79 I C 0.191 176.251 176.117 -0.095 0.000 0.998 79 I CA -0.752 60.498 61.300 -0.082 0.000 1.140 79 I CB 2.005 39.853 38.000 -0.254 0.000 1.327 79 I HN 0.463 nan 8.210 nan 0.000 0.491 80 T N -0.238 114.273 114.554 -0.072 0.000 3.584 80 T HA 0.421 4.656 4.350 -0.193 0.000 0.259 80 T C -2.339 172.318 174.700 -0.071 0.000 1.009 80 T CA -1.120 60.941 62.100 -0.065 0.000 1.103 80 T CB -0.576 68.276 68.868 -0.027 0.000 1.099 80 T HN 0.566 nan 8.240 nan 0.000 0.539 81 P HA 0.235 nan 4.420 nan 0.000 0.271 81 P C -0.205 177.060 177.300 -0.058 0.000 1.216 81 P CA -0.013 63.045 63.100 -0.070 0.000 0.771 81 P CB 0.832 32.520 31.700 -0.019 0.000 0.864 82 D N 2.978 123.388 120.400 0.018 0.000 2.371 82 D HA -0.034 4.490 4.640 -0.193 0.000 0.242 82 D C 1.362 177.669 176.300 0.012 0.000 1.218 82 D CA -0.471 53.535 54.000 0.010 0.000 0.945 82 D CB 0.756 41.575 40.800 0.032 0.000 1.137 82 D HN 0.229 nan 8.370 nan 0.000 0.464 83 K N 0.887 121.274 120.400 -0.022 0.000 2.103 83 K HA -0.206 3.999 4.320 -0.193 0.000 0.207 83 K C 1.647 178.248 176.600 0.001 0.000 1.048 83 K CA 1.732 57.994 56.287 -0.042 0.000 0.930 83 K CB -1.197 31.278 32.500 -0.040 0.000 0.716 83 K HN 0.463 nan 8.250 nan 0.000 0.444 84 A N 0.828 123.672 122.820 0.040 0.000 1.933 84 A HA -0.088 4.117 4.320 -0.193 0.000 0.218 84 A C 2.126 179.758 177.584 0.079 0.000 1.175 84 A CA 1.263 53.330 52.037 0.049 0.000 0.628 84 A CB -0.819 18.216 19.000 0.058 0.000 0.814 84 A HN 0.419 nan 8.150 nan 0.000 0.444 85 F N 0.721 120.689 119.950 0.029 0.000 2.146 85 F HA -0.181 4.230 4.527 -0.193 0.000 0.298 85 F C 2.547 178.447 175.800 0.165 0.000 1.096 85 F CA 2.125 60.182 58.000 0.096 0.000 1.275 85 F CB -0.291 38.787 39.000 0.130 0.000 1.008 85 F HN 0.307 nan 8.300 nan 0.000 0.480 86 Q N -0.148 119.744 119.800 0.153 0.000 2.084 86 Q HA -0.227 3.998 4.340 -0.193 0.000 0.202 86 Q C 1.662 177.765 176.000 0.172 0.000 0.978 86 Q CA 1.629 57.462 55.803 0.049 0.000 0.844 86 Q CB -0.414 28.006 28.738 -0.530 0.000 0.898 86 Q HN 0.388 nan 8.270 nan 0.000 0.426 87 D N 0.790 121.207 120.400 0.028 0.000 2.311 87 D HA -0.122 4.402 4.640 -0.193 0.000 0.212 87 D C 1.290 177.563 176.300 -0.046 0.000 0.972 87 D CA 1.018 55.025 54.000 0.012 0.000 0.887 87 D CB -0.017 40.776 40.800 -0.012 0.000 0.915 87 D HN 0.223 nan 8.370 nan 0.000 0.497 88 K N -0.537 119.791 120.400 -0.120 0.000 2.362 88 K HA -0.038 4.167 4.320 -0.193 0.000 0.200 88 K C 0.215 176.671 176.600 -0.239 0.000 1.046 88 K CA 0.316 56.471 56.287 -0.221 0.000 0.952 88 K CB 0.318 32.589 32.500 -0.381 0.000 0.753 88 K HN 0.046 nan 8.250 nan 0.000 0.466 89 L N -0.440 120.704 121.223 -0.133 0.000 2.313 89 L HA 0.270 4.494 4.340 -0.193 0.000 0.268 89 L C -0.307 176.437 176.870 -0.209 0.000 1.010 89 L CA -0.907 53.797 54.840 -0.227 0.000 0.814 89 L CB 0.310 42.186 42.059 -0.305 0.000 1.304 89 L HN -0.085 nan 8.230 nan 0.000 0.441 90 Y N 1.997 122.227 120.300 -0.115 0.000 2.632 90 Y HA 0.034 4.468 4.550 -0.193 0.000 0.329 90 Y C -1.297 174.577 175.900 -0.044 0.000 1.174 90 Y CA -0.907 57.171 58.100 -0.037 0.000 1.469 90 Y CB -0.148 38.292 38.460 -0.033 0.000 1.242 90 Y HN 0.534 nan 8.280 nan 0.000 0.540 91 P HA -0.285 nan 4.420 nan 0.000 0.216 91 P C 1.478 178.937 177.300 0.265 0.000 1.157 91 P CA 1.964 65.255 63.100 0.318 0.000 0.880 91 P CB -0.174 31.693 31.700 0.279 0.000 0.791 92 F N -0.555 119.494 119.950 0.165 0.000 2.333 92 F HA -0.117 4.295 4.527 -0.193 0.000 0.300 92 F C 1.807 177.626 175.800 0.032 0.000 1.083 92 F CA 1.422 59.476 58.000 0.091 0.000 1.395 92 F CB -2.147 36.880 39.000 0.045 0.000 1.056 92 F HN -0.086 nan 8.300 nan 0.000 0.529 93 T N -3.520 110.546 114.554 -0.813 0.000 2.951 93 T HA -0.177 4.057 4.350 -0.193 0.000 0.268 93 T C 1.465 175.923 174.700 -0.404 0.000 1.073 93 T CA 0.957 62.608 62.100 -0.749 0.000 1.134 93 T CB -1.114 67.261 68.868 -0.822 0.000 0.884 93 T HN 0.589 nan 8.240 nan 0.000 0.479 94 W N 2.068 123.291 121.300 -0.128 0.000 2.425 94 W HA 0.060 4.603 4.660 -0.194 0.000 0.277 94 W C 1.913 178.425 176.519 -0.011 0.000 1.231 94 W CA 0.262 57.583 57.345 -0.040 0.000 1.248 94 W CB -0.115 29.344 29.460 -0.002 0.000 1.117 94 W HN 0.229 nan 8.180 nan 0.000 0.568 95 D N -0.062 120.444 120.400 0.177 0.000 2.264 95 D HA -0.099 4.425 4.640 -0.193 0.000 0.208 95 D C 2.101 178.396 176.300 -0.010 0.000 0.966 95 D CA 1.383 55.444 54.000 0.102 0.000 0.864 95 D CB -0.483 40.317 40.800 0.001 0.000 0.933 95 D HN 0.163 nan 8.370 nan 0.000 0.499 96 A N 0.511 123.271 122.820 -0.100 0.000 2.167 96 A HA -0.003 4.201 4.320 -0.193 0.000 0.214 96 A C 1.834 179.426 177.584 0.014 0.000 1.151 96 A CA 0.705 52.594 52.037 -0.247 0.000 0.735 96 A CB -0.007 18.588 19.000 -0.675 0.000 0.802 96 A HN 0.204 nan 8.150 nan 0.000 0.467 97 V N -3.420 116.559 119.914 0.110 0.000 3.085 97 V HA 0.436 4.441 4.120 -0.193 0.000 0.345 97 V C 0.220 176.466 176.094 0.253 0.000 1.397 97 V CA -0.488 61.941 62.300 0.216 0.000 1.165 97 V CB -0.721 31.217 31.823 0.191 0.000 1.153 97 V HN 0.347 nan 8.190 nan 0.000 0.495 98 R N 0.760 121.411 120.500 0.252 0.000 2.393 98 R HA 0.590 4.815 4.340 -0.193 0.000 0.310 98 R C -1.834 174.645 176.300 0.298 0.000 0.968 98 R CA -0.730 55.517 56.100 0.244 0.000 0.867 98 R CB 1.595 32.027 30.300 0.219 0.000 1.124 98 R HN 0.510 nan 8.270 nan 0.000 0.450 99 Y N 4.112 124.494 120.300 0.137 0.000 2.386 99 Y HA 0.151 4.587 4.550 -0.190 0.000 0.334 99 Y C -0.130 175.819 175.900 0.082 0.000 1.002 99 Y CA -0.678 57.493 58.100 0.119 0.000 1.068 99 Y CB 1.305 39.826 38.460 0.102 0.000 1.203 99 Y HN 0.923 nan 8.280 nan 0.000 0.443 100 N N 4.359 122.756 118.700 -0.506 0.000 2.725 100 N HA -0.240 4.384 4.740 -0.193 0.000 0.251 100 N C 0.737 176.213 175.510 -0.056 0.000 1.031 100 N CA 0.938 53.820 53.050 -0.280 0.000 0.720 100 N CB -0.922 37.445 38.487 -0.201 0.000 0.930 100 N HN 1.457 nan 8.380 nan 0.000 0.543 101 G N -0.541 108.237 108.800 -0.037 0.000 2.148 101 G HA2 -0.309 3.535 3.960 -0.193 0.000 0.254 101 G HA3 -0.309 3.535 3.960 -0.193 0.000 0.254 101 G C -0.240 174.676 174.900 0.026 0.000 0.981 101 G CA 0.958 46.057 45.100 -0.002 0.000 0.670 101 G HN 0.565 nan 8.290 nan 0.000 0.528 102 K N -0.584 119.853 120.400 0.061 0.000 2.422 102 K HA 0.621 4.825 4.320 -0.193 0.000 0.251 102 K C -0.634 176.023 176.600 0.095 0.000 0.933 102 K CA -1.223 55.104 56.287 0.067 0.000 0.798 102 K CB 2.029 34.575 32.500 0.078 0.000 1.238 102 K HN -0.021 nan 8.250 nan 0.000 0.428 103 L N 3.532 124.791 121.223 0.059 0.000 2.410 103 L HA 0.121 4.346 4.340 -0.193 0.000 0.273 103 L C 0.565 177.473 176.870 0.064 0.000 1.144 103 L CA 0.318 55.206 54.840 0.079 0.000 0.863 103 L CB 0.411 42.481 42.059 0.018 0.000 1.140 103 L HN 0.656 nan 8.230 nan 0.000 0.463 104 I N 0.713 121.348 120.570 0.109 0.000 4.147 104 I HA 0.775 4.830 4.170 -0.193 0.000 0.329 104 I C 0.231 176.388 176.117 0.067 0.000 1.424 104 I CA -0.218 61.127 61.300 0.076 0.000 1.127 104 I CB -0.002 38.057 38.000 0.099 0.000 1.128 104 I HN 0.413 nan 8.210 nan 0.000 0.417 105 A N -0.328 122.548 122.820 0.093 0.000 2.549 105 A HA 0.686 4.891 4.320 -0.193 0.000 0.291 105 A C -2.096 175.531 177.584 0.071 0.000 1.034 105 A CA -0.563 51.564 52.037 0.151 0.000 0.655 105 A CB 0.284 19.544 19.000 0.434 0.000 1.299 105 A HN 0.096 nan 8.150 nan 0.000 0.427 106 Y N 0.663 121.044 120.300 0.136 0.000 2.341 106 Y HA 0.463 4.897 4.550 -0.193 0.000 0.340 106 Y C -2.199 173.651 175.900 -0.084 0.000 0.997 106 Y CA -1.768 56.373 58.100 0.069 0.000 1.149 106 Y CB 1.235 39.754 38.460 0.098 0.000 1.171 106 Y HN 0.383 nan 8.280 nan 0.000 0.494 107 P HA 0.008 nan 4.420 nan 0.000 0.268 107 P C -0.012 177.236 177.300 -0.088 0.000 1.204 107 P CA 0.427 63.389 63.100 -0.229 0.000 0.768 107 P CB 0.903 32.277 31.700 -0.543 0.000 0.842 108 I N 1.171 121.732 120.570 -0.015 0.000 3.570 108 I HA 0.345 4.400 4.170 -0.193 0.000 0.270 108 I C 0.917 177.068 176.117 0.055 0.000 1.162 108 I CA 0.477 61.823 61.300 0.077 0.000 1.413 108 I CB -0.862 37.268 38.000 0.216 0.000 1.437 108 I HN 0.276 nan 8.210 nan 0.000 0.457 109 A N 0.581 123.421 122.820 0.033 0.000 2.593 109 A HA 0.769 4.973 4.320 -0.193 0.000 0.290 109 A C -1.394 176.200 177.584 0.017 0.000 1.126 109 A CA -0.381 51.680 52.037 0.040 0.000 0.695 109 A CB 2.151 21.185 19.000 0.055 0.000 1.290 109 A HN -0.142 nan 8.150 nan 0.000 0.414 110 V N 0.741 120.680 119.914 0.042 0.000 2.638 110 V HA 0.631 4.636 4.120 -0.193 0.000 0.306 110 V C -0.532 175.614 176.094 0.087 0.000 1.052 110 V CA -0.357 61.986 62.300 0.071 0.000 0.885 110 V CB 1.671 33.555 31.823 0.102 0.000 0.999 110 V HN 0.979 nan 8.190 nan 0.000 0.424 111 E N 3.114 123.387 120.200 0.122 0.000 2.272 111 E HA 0.849 5.083 4.350 -0.193 0.000 0.269 111 E C -1.050 175.666 176.600 0.193 0.000 0.877 111 E CA -0.490 55.989 56.400 0.133 0.000 0.755 111 E CB 2.254 32.045 29.700 0.152 0.000 1.192 111 E HN 0.979 nan 8.360 nan 0.000 0.422 112 A N 3.783 126.697 122.820 0.157 0.000 2.612 112 A HA 0.451 4.655 4.320 -0.193 0.000 0.293 112 A C -1.327 176.309 177.584 0.086 0.000 1.075 112 A CA -0.780 51.352 52.037 0.158 0.000 0.680 112 A CB 0.794 19.851 19.000 0.094 0.000 1.279 112 A HN 0.629 nan 8.150 nan 0.000 0.411 113 L N 1.168 122.436 121.223 0.075 0.000 2.483 113 L HA 0.420 4.645 4.340 -0.193 0.000 0.275 113 L C 0.661 177.534 176.870 0.005 0.000 1.220 113 L CA 0.251 55.101 54.840 0.016 0.000 0.833 113 L CB 0.929 42.993 42.059 0.008 0.000 1.102 113 L HN 0.745 nan 8.230 nan 0.000 0.490 114 S N 1.151 116.855 115.700 0.007 0.000 2.697 114 S HA 0.483 4.837 4.470 -0.193 0.000 0.289 114 S C -1.039 173.547 174.600 -0.023 0.000 1.149 114 S CA -0.685 57.523 58.200 0.012 0.000 0.850 114 S CB 1.873 65.120 63.200 0.077 0.000 1.151 114 S HN 0.392 nan 8.310 nan 0.000 0.491 115 L N 2.713 123.909 121.223 -0.046 0.000 2.281 115 L HA 0.520 4.744 4.340 -0.193 0.000 0.285 115 L C -1.388 175.486 176.870 0.006 0.000 1.074 115 L CA -0.046 54.747 54.840 -0.078 0.000 0.817 115 L CB -0.114 41.866 42.059 -0.131 0.000 1.168 115 L HN 0.606 nan 8.230 nan 0.000 0.434 116 I N 6.332 126.861 120.570 -0.069 0.000 2.404 116 I HA 0.350 4.404 4.170 -0.193 0.000 0.293 116 I C -0.950 175.120 176.117 -0.078 0.000 0.992 116 I CA -0.775 60.452 61.300 -0.122 0.000 1.149 116 I CB 1.696 39.464 38.000 -0.385 0.000 1.315 116 I HN 0.498 nan 8.210 nan 0.000 0.446 117 Y N 3.856 124.177 120.300 0.034 0.000 2.553 117 Y HA 0.523 4.958 4.550 -0.193 0.000 0.347 117 Y C -0.933 175.227 175.900 0.434 0.000 1.019 117 Y CA -1.448 56.797 58.100 0.242 0.000 1.032 117 Y CB 1.012 39.518 38.460 0.077 0.000 1.284 117 Y HN 0.463 nan 8.280 nan 0.000 0.466 118 N N 2.637 121.602 118.700 0.442 0.000 2.420 118 N HA 0.168 4.792 4.740 -0.193 0.000 0.249 118 N C -0.009 175.574 175.510 0.123 0.000 1.033 118 N CA -0.181 52.946 53.050 0.128 0.000 0.944 118 N CB 1.202 39.627 38.487 -0.103 0.000 1.113 118 N HN 0.911 nan 8.380 nan 0.000 0.502 119 K N 1.768 122.175 120.400 0.012 0.000 2.362 119 K HA -0.037 4.168 4.320 -0.193 0.000 0.200 119 K C 0.204 176.838 176.600 0.057 0.000 1.046 119 K CA 0.792 57.118 56.287 0.064 0.000 0.952 119 K CB 0.459 32.926 32.500 -0.055 0.000 0.753 119 K HN 0.517 nan 8.250 nan 0.000 0.466 120 D N 0.081 120.491 120.400 0.017 0.000 2.216 120 D HA -0.048 4.476 4.640 -0.193 0.000 0.208 120 D C 1.525 177.830 176.300 0.009 0.000 0.960 120 D CA 0.657 54.657 54.000 0.001 0.000 0.861 120 D CB 0.261 41.046 40.800 -0.026 0.000 0.985 120 D HN 0.013 nan 8.370 nan 0.000 0.493 121 L N -0.167 121.066 121.223 0.017 0.000 2.307 121 L HA 0.143 4.367 4.340 -0.193 0.000 0.211 121 L C 0.384 177.281 176.870 0.044 0.000 1.099 121 L CA 0.733 55.585 54.840 0.020 0.000 0.816 121 L CB 0.101 42.166 42.059 0.010 0.000 0.952 121 L HN -0.045 nan 8.230 nan 0.000 0.455 122 L N 0.201 121.476 121.223 0.086 0.000 2.440 122 L HA 0.395 4.619 4.340 -0.193 0.000 0.261 122 L C -2.091 174.854 176.870 0.125 0.000 1.382 122 L CA -0.841 54.051 54.840 0.087 0.000 0.871 122 L CB 1.061 43.182 42.059 0.103 0.000 1.052 122 L HN -0.178 nan 8.230 nan 0.000 0.509 123 P HA -0.000 nan 4.420 nan 0.000 0.223 123 P C -0.318 176.999 177.300 0.029 0.000 1.151 123 P CA 0.878 64.033 63.100 0.092 0.000 0.787 123 P CB 0.248 31.971 31.700 0.039 0.000 0.788 124 N N 0.726 119.392 118.700 -0.056 0.000 2.682 124 N HA 0.230 4.855 4.740 -0.193 0.000 0.252 124 N C -2.619 172.761 175.510 -0.218 0.000 1.081 124 N CA -1.230 51.736 53.050 -0.140 0.000 0.844 124 N CB 1.492 39.925 38.487 -0.089 0.000 1.167 124 N HN 0.149 nan 8.380 nan 0.000 0.523 125 P HA 0.252 nan 4.420 nan 0.000 0.274 125 P C -2.512 174.614 177.300 -0.290 0.000 1.231 125 P CA -0.895 61.955 63.100 -0.416 0.000 0.790 125 P CB 0.063 31.290 31.700 -0.788 0.000 0.951 126 P HA 0.099 nan 4.420 nan 0.000 0.271 126 P C 0.330 177.504 177.300 -0.209 0.000 1.218 126 P CA -0.095 62.895 63.100 -0.184 0.000 0.780 126 P CB 0.815 32.416 31.700 -0.165 0.000 0.901 127 K N 0.155 120.459 120.400 -0.159 0.000 2.361 127 K HA 0.083 4.287 4.320 -0.193 0.000 0.196 127 K C 1.075 177.593 176.600 -0.137 0.000 1.039 127 K CA 0.811 57.010 56.287 -0.147 0.000 1.001 127 K CB -0.346 32.090 32.500 -0.105 0.000 0.795 127 K HN 0.665 nan 8.250 nan 0.000 0.495 128 T N -4.015 110.466 114.554 -0.121 0.000 2.887 128 T HA 0.303 4.537 4.350 -0.193 0.000 0.288 128 T C 0.563 175.223 174.700 -0.066 0.000 1.021 128 T CA -0.888 61.177 62.100 -0.058 0.000 1.000 128 T CB 1.137 69.999 68.868 -0.010 0.000 1.034 128 T HN 0.120 nan 8.240 nan 0.000 0.467 129 W N 1.017 122.257 121.300 -0.100 0.000 2.338 129 W HA 0.014 4.558 4.660 -0.193 0.000 0.304 129 W C 2.130 178.612 176.519 -0.062 0.000 1.212 129 W CA 1.171 58.430 57.345 -0.142 0.000 1.264 129 W CB -0.245 28.979 29.460 -0.394 0.000 1.142 129 W HN 0.817 nan 8.180 nan 0.000 0.512 130 E N 0.067 120.347 120.200 0.132 0.000 2.219 130 E HA -0.232 4.002 4.350 -0.193 0.000 0.198 130 E C 1.496 178.238 176.600 0.236 0.000 0.998 130 E CA 1.551 58.095 56.400 0.239 0.000 0.818 130 E CB -0.356 29.428 29.700 0.140 0.000 0.741 130 E HN 0.391 nan 8.360 nan 0.000 0.477 131 E N -0.399 119.877 120.200 0.128 0.000 2.481 131 E HA 0.022 4.256 4.350 -0.193 0.000 0.195 131 E C 1.595 178.224 176.600 0.048 0.000 1.047 131 E CA 0.021 56.458 56.400 0.061 0.000 0.867 131 E CB 0.119 29.817 29.700 -0.004 0.000 0.858 131 E HN 0.312 nan 8.360 nan 0.000 0.513 132 I N 1.133 121.768 120.570 0.109 0.000 2.252 132 I HA -0.151 3.904 4.170 -0.193 0.000 0.245 132 I C -0.874 175.199 176.117 -0.075 0.000 1.102 132 I CA 0.780 62.112 61.300 0.053 0.000 1.385 132 I CB -1.107 36.972 38.000 0.133 0.000 1.064 132 I HN 0.048 nan 8.210 nan 0.000 0.414 133 P HA -0.232 nan 4.420 nan 0.000 0.216 133 P C 1.482 178.563 177.300 -0.366 0.000 1.157 133 P CA 2.078 64.858 63.100 -0.534 0.000 0.880 133 P CB -0.014 31.579 31.700 -0.179 0.000 0.791 134 A N -1.241 121.508 122.820 -0.118 0.000 1.969 134 A HA -0.134 4.070 4.320 -0.193 0.000 0.218 134 A C 2.104 179.658 177.584 -0.050 0.000 1.169 134 A CA 1.180 53.186 52.037 -0.052 0.000 0.635 134 A CB -1.537 17.457 19.000 -0.009 0.000 0.810 134 A HN 0.161 nan 8.150 nan 0.000 0.445 135 L N 0.119 121.308 121.223 -0.058 0.000 2.093 135 L HA -0.099 4.125 4.340 -0.193 0.000 0.208 135 L C 1.841 178.692 176.870 -0.032 0.000 1.085 135 L CA 2.592 57.410 54.840 -0.037 0.000 0.755 135 L CB -0.536 41.501 42.059 -0.036 0.000 0.904 135 L HN 0.447 nan 8.230 nan 0.000 0.435 136 D N -0.531 119.824 120.400 -0.076 0.000 2.117 136 D HA -0.266 4.258 4.640 -0.193 0.000 0.197 136 D C 2.259 178.579 176.300 0.033 0.000 0.987 136 D CA 1.518 55.505 54.000 -0.021 0.000 0.829 136 D CB -0.026 40.741 40.800 -0.055 0.000 0.961 136 D HN 0.332 nan 8.370 nan 0.000 0.460 137 K N 0.262 120.671 120.400 0.015 0.000 2.032 137 K HA -0.208 3.996 4.320 -0.193 0.000 0.209 137 K C 2.002 178.626 176.600 0.039 0.000 1.048 137 K CA 1.600 57.925 56.287 0.063 0.000 0.927 137 K CB -0.035 32.502 32.500 0.061 0.000 0.712 137 K HN 0.215 nan 8.250 nan 0.000 0.441 138 E N 0.441 120.653 120.200 0.019 0.000 2.051 138 E HA -0.206 4.028 4.350 -0.193 0.000 0.192 138 E C 2.169 178.780 176.600 0.018 0.000 0.991 138 E CA 1.421 57.830 56.400 0.015 0.000 0.799 138 E CB -0.130 29.573 29.700 0.005 0.000 0.748 138 E HN 0.303 nan 8.360 nan 0.000 0.449 139 L N 0.996 122.232 121.223 0.021 0.000 2.093 139 L HA -0.164 4.060 4.340 -0.193 0.000 0.208 139 L C 2.399 179.288 176.870 0.031 0.000 1.085 139 L CA 0.819 55.674 54.840 0.025 0.000 0.755 139 L CB -0.255 41.821 42.059 0.030 0.000 0.904 139 L HN -0.004 nan 8.230 nan 0.000 0.435 140 K N 0.299 120.725 120.400 0.044 0.000 2.074 140 K HA -0.185 4.020 4.320 -0.193 0.000 0.209 140 K C 2.097 178.715 176.600 0.030 0.000 1.048 140 K CA 1.612 57.926 56.287 0.044 0.000 0.926 140 K CB -0.571 31.965 32.500 0.061 0.000 0.713 140 K HN 0.319 nan 8.250 nan 0.000 0.444 141 A N 1.446 124.282 122.820 0.027 0.000 2.125 141 A HA -0.152 4.052 4.320 -0.193 0.000 0.219 141 A C 1.574 179.166 177.584 0.013 0.000 1.156 141 A CA 1.348 53.396 52.037 0.019 0.000 0.671 141 A CB -0.203 18.807 19.000 0.017 0.000 0.794 141 A HN 0.310 nan 8.150 nan 0.000 0.459 142 K N -1.257 119.151 120.400 0.013 0.000 2.372 142 K HA 0.305 4.509 4.320 -0.193 0.000 0.200 142 K C 0.793 177.397 176.600 0.007 0.000 1.022 142 K CA 0.343 56.635 56.287 0.008 0.000 1.125 142 K CB 0.178 32.681 32.500 0.006 0.000 0.855 142 K HN 0.535 nan 8.250 nan 0.000 0.524 143 G N 2.400 111.207 108.800 0.012 0.000 2.221 143 G HA2 -0.255 3.589 3.960 -0.193 0.000 0.265 143 G HA3 -0.255 3.589 3.960 -0.193 0.000 0.265 143 G C -0.144 174.764 174.900 0.013 0.000 1.041 143 G CA 0.418 45.525 45.100 0.012 0.000 0.807 143 G HN 0.147 nan 8.290 nan 0.000 0.502 144 K N -0.722 119.690 120.400 0.020 0.000 2.246 144 K HA 0.847 5.052 4.320 -0.193 0.000 0.239 144 K C 0.294 176.919 176.600 0.042 0.000 1.089 144 K CA 0.004 56.305 56.287 0.023 0.000 0.892 144 K CB 1.700 34.210 32.500 0.017 0.000 1.334 144 K HN 0.693 nan 8.250 nan 0.000 0.507 145 S N -1.730 114.002 115.700 0.054 0.000 2.661 145 S HA 0.602 4.957 4.470 -0.193 0.000 0.285 145 S C 0.487 175.137 174.600 0.083 0.000 1.138 145 S CA -0.358 57.888 58.200 0.076 0.000 0.855 145 S CB 1.682 64.936 63.200 0.091 0.000 1.136 145 S HN 0.565 nan 8.310 nan 0.000 0.484 146 A N -0.003 122.870 122.820 0.088 0.000 1.898 146 A HA 0.509 4.713 4.320 -0.193 0.000 0.214 146 A C 0.483 178.133 177.584 0.110 0.000 1.183 146 A CA 1.029 53.112 52.037 0.076 0.000 0.622 146 A CB -0.552 18.472 19.000 0.040 0.000 0.824 146 A HN 1.105 nan 8.150 nan 0.000 0.444 147 L N -1.005 120.307 121.223 0.148 0.000 2.526 147 L HA 0.678 4.902 4.340 -0.193 0.000 0.263 147 L C -1.380 175.641 176.870 0.251 0.000 0.943 147 L CA -0.198 54.758 54.840 0.193 0.000 0.859 147 L CB 1.761 43.935 42.059 0.191 0.000 1.313 147 L HN 0.308 nan 8.230 nan 0.000 0.406 148 M N 5.907 125.667 119.600 0.267 0.000 2.386 148 M HA 0.686 5.051 4.480 -0.193 0.000 0.293 148 M C -1.337 175.164 176.300 0.335 0.000 1.120 148 M CA -0.465 54.983 55.300 0.247 0.000 0.909 148 M CB 2.113 34.795 32.600 0.136 0.000 1.661 148 M HN 0.584 nan 8.290 nan 0.000 0.452 149 F N -0.240 119.740 119.950 0.051 0.000 2.745 149 F HA 0.560 4.971 4.527 -0.193 0.000 0.316 149 F C -0.811 174.971 175.800 -0.030 0.000 1.155 149 F CA -1.336 56.675 58.000 0.019 0.000 0.937 149 F CB 0.897 39.979 39.000 0.137 0.000 1.361 149 F HN 0.463 nan 8.300 nan 0.000 0.472 150 N N 1.899 120.509 118.700 -0.151 0.000 2.434 150 N HA 0.160 4.785 4.740 -0.193 0.000 0.273 150 N C 0.439 175.793 175.510 -0.259 0.000 1.210 150 N CA 0.097 52.954 53.050 -0.322 0.000 0.992 150 N CB -0.016 38.047 38.487 -0.707 0.000 1.355 150 N HN 0.774 nan 8.380 nan 0.000 0.495 151 L N 1.460 122.466 121.223 -0.361 0.000 2.478 151 L HA -0.041 4.183 4.340 -0.193 0.000 0.223 151 L C 1.695 178.527 176.870 -0.064 0.000 1.140 151 L CA 0.380 55.048 54.840 -0.287 0.000 0.842 151 L CB -0.086 41.788 42.059 -0.307 0.000 0.953 151 L HN 0.441 nan 8.230 nan 0.000 0.452 152 Q N 0.078 119.853 119.800 -0.041 0.000 2.291 152 Q HA 0.004 4.228 4.340 -0.193 0.000 0.205 152 Q C 0.297 176.347 176.000 0.083 0.000 0.970 152 Q CA 0.932 56.740 55.803 0.009 0.000 0.876 152 Q CB 0.087 28.822 28.738 -0.006 0.000 0.935 152 Q HN 0.384 nan 8.270 nan 0.000 0.455 153 E N 0.002 120.314 120.200 0.186 0.000 2.199 153 E HA 0.211 4.445 4.350 -0.193 0.000 0.265 153 E C -1.940 174.916 176.600 0.426 0.000 0.882 153 E CA -2.240 54.338 56.400 0.297 0.000 0.759 153 E CB 1.763 31.736 29.700 0.455 0.000 1.148 153 E HN -0.166 nan 8.360 nan 0.000 0.412 154 P HA -0.143 nan 4.420 nan 0.000 0.220 154 P C 1.272 179.002 177.300 0.718 0.000 1.148 154 P CA 0.874 64.295 63.100 0.534 0.000 0.803 154 P CB 0.042 32.078 31.700 0.561 0.000 0.782 155 Y N -0.639 119.904 120.300 0.405 0.000 2.256 155 Y HA -0.192 4.243 4.550 -0.192 0.000 0.288 155 Y C 1.744 177.853 175.900 0.349 0.000 1.155 155 Y CA 1.629 59.952 58.100 0.372 0.000 1.203 155 Y CB -0.735 37.657 38.460 -0.114 0.000 0.980 155 Y HN -0.163 nan 8.280 nan 0.000 0.530 156 F N -0.926 119.345 119.950 0.535 0.000 2.473 156 F HA -0.036 4.375 4.527 -0.193 0.000 0.294 156 F C 2.532 178.657 175.800 0.542 0.000 1.103 156 F CA 1.317 59.628 58.000 0.517 0.000 1.442 156 F CB -0.611 38.772 39.000 0.638 0.000 1.097 156 F HN 0.068 nan 8.300 nan 0.000 0.547 157 T N -3.178 111.795 114.554 0.699 0.000 3.054 157 T HA -0.175 4.059 4.350 -0.193 0.000 0.259 157 T C 1.928 176.843 174.700 0.359 0.000 1.092 157 T CA 0.196 62.618 62.100 0.537 0.000 1.121 157 T CB -0.779 68.327 68.868 0.397 0.000 0.912 157 T HN 0.492 nan 8.240 nan 0.000 0.489 158 W N 2.774 124.208 121.300 0.223 0.000 2.321 158 W HA -0.078 4.469 4.660 -0.189 0.000 0.306 158 W C -1.597 174.898 176.519 -0.040 0.000 1.217 158 W CA 1.088 58.508 57.345 0.124 0.000 1.257 158 W CB -1.000 28.600 29.460 0.233 0.000 1.145 158 W HN 0.296 nan 8.180 nan 0.000 0.509 159 P HA -0.219 nan 4.420 nan 0.000 0.216 159 P C 1.735 178.903 177.300 -0.220 0.000 1.150 159 P CA 1.596 64.609 63.100 -0.145 0.000 0.843 159 P CB -0.445 31.245 31.700 -0.016 0.000 0.787 160 L N -0.962 120.103 121.223 -0.262 0.000 2.072 160 L HA -0.033 4.191 4.340 -0.193 0.000 0.205 160 L C 2.115 178.649 176.870 -0.561 0.000 1.079 160 L CA 1.633 56.131 54.840 -0.569 0.000 0.752 160 L CB -1.132 40.347 42.059 -0.965 0.000 0.906 160 L HN -0.135 nan 8.230 nan 0.000 0.436 161 I N -0.238 120.013 120.570 -0.532 0.000 2.394 161 I HA -0.209 3.845 4.170 -0.193 0.000 0.251 161 I C 2.446 178.110 176.117 -0.754 0.000 1.136 161 I CA 1.038 61.985 61.300 -0.587 0.000 1.425 161 I CB -0.556 37.123 38.000 -0.535 0.000 1.079 161 I HN 0.337 nan 8.210 nan 0.000 0.425 162 A N 0.668 122.888 122.820 -1.000 0.000 2.067 162 A HA 0.040 4.244 4.320 -0.193 0.000 0.217 162 A C 2.549 179.942 177.584 -0.318 0.000 1.156 162 A CA 1.190 52.774 52.037 -0.756 0.000 0.683 162 A CB -0.536 17.990 19.000 -0.790 0.000 0.808 162 A HN 0.384 nan 8.150 nan 0.000 0.455 163 A N 0.298 122.972 122.820 -0.243 0.000 1.903 163 A HA -0.281 3.924 4.320 -0.193 0.000 0.219 163 A C 1.813 179.385 177.584 -0.020 0.000 1.191 163 A CA 2.293 54.288 52.037 -0.071 0.000 0.638 163 A CB -0.607 18.413 19.000 0.033 0.000 0.823 163 A HN 0.452 nan 8.150 nan 0.000 0.451 164 D N -2.755 117.658 120.400 0.022 0.000 2.340 164 D HA 0.298 4.822 4.640 -0.193 0.000 0.220 164 D C 0.987 177.286 176.300 -0.000 0.000 1.039 164 D CA 1.216 55.218 54.000 0.003 0.000 0.866 164 D CB 0.150 40.973 40.800 0.039 0.000 0.913 164 D HN 0.519 nan 8.370 nan 0.000 0.523 165 G N -1.345 107.455 108.800 -0.001 0.000 3.290 165 G HA2 0.010 3.855 3.960 -0.193 0.000 0.220 165 G HA3 0.010 3.855 3.960 -0.193 0.000 0.220 165 G C 0.628 175.590 174.900 0.103 0.000 0.940 165 G CA -0.204 44.938 45.100 0.069 0.000 0.884 165 G HN 0.442 nan 8.290 nan 0.000 0.649 166 G N 0.211 108.985 108.800 -0.043 0.000 2.527 166 G HA2 0.676 4.521 3.960 -0.193 0.000 0.248 166 G HA3 0.676 4.521 3.960 -0.193 0.000 0.248 166 G C -0.322 174.716 174.900 0.228 0.000 1.231 166 G CA 0.319 45.372 45.100 -0.078 0.000 0.838 166 G HN 1.331 nan 8.290 nan 0.000 0.570 167 Y N -2.355 118.197 120.300 0.421 0.000 2.656 167 Y HA 0.683 5.117 4.550 -0.194 0.000 0.334 167 Y C 0.651 176.753 175.900 0.336 0.000 1.179 167 Y CA -0.784 57.602 58.100 0.476 0.000 1.050 167 Y CB 0.766 39.373 38.460 0.245 0.000 1.308 167 Y HN 0.667 nan 8.280 nan 0.000 0.456 168 A N 0.954 123.880 122.820 0.175 0.000 1.843 168 A HA 0.418 4.623 4.320 -0.193 0.000 0.213 168 A C -0.434 176.833 177.584 -0.529 0.000 1.239 168 A CA 1.065 52.755 52.037 -0.578 0.000 0.606 168 A CB -0.260 18.005 19.000 -1.225 0.000 0.903 168 A HN 0.542 nan 8.150 nan 0.000 0.455 169 F N -0.699 119.368 119.950 0.195 0.000 2.539 169 F HA 0.499 4.912 4.527 -0.190 0.000 0.318 169 F C -0.081 175.989 175.800 0.451 0.000 1.135 169 F CA -1.279 56.897 58.000 0.293 0.000 0.915 169 F CB 1.647 40.692 39.000 0.074 0.000 1.176 169 F HN -0.059 nan 8.300 nan 0.000 0.440 170 K N 2.588 123.295 120.400 0.511 0.000 2.472 170 K HA 0.013 4.217 4.320 -0.193 0.000 0.280 170 K C -1.650 175.102 176.600 0.253 0.000 1.028 170 K CA 0.356 56.738 56.287 0.159 0.000 1.045 170 K CB -0.180 32.356 32.500 0.060 0.000 0.902 170 K HN 0.560 nan 8.250 nan 0.000 0.478 171 Y N 3.191 123.472 120.300 -0.031 0.000 2.334 171 Y HA 0.275 4.709 4.550 -0.194 0.000 0.336 171 Y C 0.480 176.286 175.900 -0.156 0.000 0.960 171 Y CA -0.278 57.690 58.100 -0.220 0.000 1.164 171 Y CB 1.602 39.858 38.460 -0.339 0.000 1.155 171 Y HN 0.914 nan 8.280 nan 0.000 0.478 172 E N 2.575 122.442 120.200 -0.555 0.000 3.203 172 E HA 0.212 4.446 4.350 -0.193 0.000 0.200 172 E C -0.273 176.090 176.600 -0.395 0.000 1.089 172 E CA 0.372 56.569 56.400 -0.338 0.000 1.430 172 E CB 0.424 30.014 29.700 -0.183 0.000 1.328 172 E HN 0.696 nan 8.360 nan 0.000 0.580 173 N N -0.234 118.206 118.700 -0.433 0.000 2.610 173 N HA 0.336 4.961 4.740 -0.193 0.000 0.309 173 N C -0.401 174.912 175.510 -0.329 0.000 1.536 173 N CA 0.472 53.345 53.050 -0.296 0.000 0.954 173 N CB 1.387 39.773 38.487 -0.169 0.000 1.310 173 N HN 0.314 nan 8.380 nan 0.000 0.502 174 G N 1.314 109.790 108.800 -0.540 0.000 2.148 174 G HA2 -0.302 3.543 3.960 -0.193 0.000 0.254 174 G HA3 -0.302 3.543 3.960 -0.193 0.000 0.254 174 G C -0.167 174.415 174.900 -0.529 0.000 0.981 174 G CA 0.587 45.428 45.100 -0.433 0.000 0.670 174 G HN 0.489 nan 8.290 nan 0.000 0.528 175 K N -1.179 118.725 120.400 -0.827 0.000 2.532 175 K HA 0.614 4.818 4.320 -0.193 0.000 0.265 175 K C -1.036 175.289 176.600 -0.460 0.000 0.948 175 K CA -1.317 54.695 56.287 -0.458 0.000 0.842 175 K CB 1.411 33.784 32.500 -0.212 0.000 1.392 175 K HN -0.004 nan 8.250 nan 0.000 0.436 176 Y N 0.874 121.201 120.300 0.045 0.000 2.359 176 Y HA 0.099 4.534 4.550 -0.192 0.000 0.330 176 Y C 0.245 176.137 175.900 -0.012 0.000 1.143 176 Y CA 0.143 58.297 58.100 0.089 0.000 1.318 176 Y CB 0.844 39.331 38.460 0.045 0.000 1.234 176 Y HN 0.625 nan 8.280 nan 0.000 0.522 177 D N 4.255 124.778 120.400 0.205 0.000 2.428 177 D HA 0.097 4.622 4.640 -0.193 0.000 0.221 177 D C 0.813 177.250 176.300 0.227 0.000 1.123 177 D CA -0.351 53.738 54.000 0.148 0.000 0.869 177 D CB 0.371 41.251 40.800 0.132 0.000 1.032 177 D HN 0.619 nan 8.370 nan 0.000 0.506 178 I N 0.725 121.345 120.570 0.083 0.000 3.001 178 I HA -0.030 4.025 4.170 -0.193 0.000 0.268 178 I C 1.220 177.514 176.117 0.295 0.000 1.267 178 I CA 0.405 61.760 61.300 0.092 0.000 1.472 178 I CB 0.039 37.870 38.000 -0.282 0.000 1.089 178 I HN 0.060 nan 8.210 nan 0.000 0.468 179 K N 0.686 121.236 120.400 0.251 0.000 2.400 179 K HA 0.035 4.239 4.320 -0.193 0.000 0.194 179 K C 0.058 176.801 176.600 0.240 0.000 1.033 179 K CA 0.239 56.675 56.287 0.248 0.000 1.021 179 K CB -0.015 32.613 32.500 0.213 0.000 0.808 179 K HN 0.279 nan 8.250 nan 0.000 0.505 180 D N 1.403 121.973 120.400 0.283 0.000 2.454 180 D HA 0.155 4.680 4.640 -0.193 0.000 0.225 180 D C -1.352 175.172 176.300 0.373 0.000 1.081 180 D CA -0.368 53.810 54.000 0.297 0.000 0.864 180 D CB 0.804 41.773 40.800 0.282 0.000 1.040 180 D HN -0.289 nan 8.370 nan 0.000 0.517 181 V N 2.725 122.760 119.914 0.202 0.000 2.540 181 V HA 0.630 4.635 4.120 -0.193 0.000 0.302 181 V C 1.072 177.022 176.094 -0.238 0.000 1.035 181 V CA -0.852 61.433 62.300 -0.024 0.000 0.873 181 V CB 2.100 33.861 31.823 -0.103 0.000 0.992 181 V HN 0.624 nan 8.190 nan 0.000 0.428 182 G N 2.589 110.984 108.800 -0.675 0.000 4.125 182 G HA2 0.333 4.178 3.960 -0.193 0.000 0.301 182 G HA3 0.333 4.178 3.960 -0.193 0.000 0.301 182 G C 0.547 175.246 174.900 -0.335 0.000 1.273 182 G CA 0.076 44.515 45.100 -1.102 0.000 1.095 182 G HN 0.531 nan 8.290 nan 0.000 0.582 183 V N 0.442 120.293 119.914 -0.106 0.000 2.825 183 V HA 0.019 4.024 4.120 -0.193 0.000 0.246 183 V C 1.701 177.808 176.094 0.021 0.000 1.068 183 V CA 1.599 63.942 62.300 0.072 0.000 1.088 183 V CB 0.455 32.305 31.823 0.044 0.000 0.733 183 V HN 0.582 nan 8.190 nan 0.000 0.468 184 D N 0.285 120.672 120.400 -0.021 0.000 2.559 184 D HA 0.055 4.579 4.640 -0.193 0.000 0.234 184 D C 0.280 176.572 176.300 -0.014 0.000 1.226 184 D CA -0.380 53.614 54.000 -0.010 0.000 0.830 184 D CB -0.693 40.106 40.800 -0.002 0.000 1.028 184 D HN 0.541 nan 8.370 nan 0.000 0.492 185 N N -0.031 118.650 118.700 -0.033 0.000 2.408 185 N HA 0.287 4.912 4.740 -0.193 0.000 0.260 185 N C 1.333 176.842 175.510 -0.003 0.000 1.242 185 N CA -0.008 53.033 53.050 -0.015 0.000 0.959 185 N CB 0.687 39.164 38.487 -0.018 0.000 1.201 185 N HN -0.084 nan 8.380 nan 0.000 0.511 186 A N 0.191 123.018 122.820 0.012 0.000 1.917 186 A HA -0.060 4.144 4.320 -0.193 0.000 0.219 186 A C 2.016 179.610 177.584 0.018 0.000 1.182 186 A CA 2.069 54.116 52.037 0.016 0.000 0.633 186 A CB -1.701 17.310 19.000 0.018 0.000 0.819 186 A HN 0.827 nan 8.150 nan 0.000 0.448 187 G N -0.690 108.117 108.800 0.012 0.000 2.414 187 G HA2 0.023 3.867 3.960 -0.193 0.000 0.215 187 G HA3 0.023 3.867 3.960 -0.193 0.000 0.215 187 G C 1.792 176.681 174.900 -0.019 0.000 1.188 187 G CA 1.462 46.568 45.100 0.011 0.000 0.783 187 G HN 0.842 nan 8.290 nan 0.000 0.537 188 A N 0.793 123.575 122.820 -0.063 0.000 1.940 188 A HA -0.047 4.157 4.320 -0.193 0.000 0.219 188 A C 2.307 179.851 177.584 -0.066 0.000 1.176 188 A CA 2.053 54.019 52.037 -0.119 0.000 0.631 188 A CB -0.355 18.598 19.000 -0.078 0.000 0.814 188 A HN 0.401 nan 8.150 nan 0.000 0.446 189 K N -0.436 119.953 120.400 -0.018 0.000 2.097 189 K HA 0.007 4.211 4.320 -0.193 0.000 0.205 189 K C 2.317 178.931 176.600 0.024 0.000 1.050 189 K CA 0.953 57.240 56.287 -0.000 0.000 0.938 189 K CB -0.291 32.216 32.500 0.012 0.000 0.718 189 K HN 0.446 nan 8.250 nan 0.000 0.442 190 A N 1.327 124.190 122.820 0.071 0.000 1.877 190 A HA -0.096 4.109 4.320 -0.193 0.000 0.216 190 A C 2.422 180.107 177.584 0.169 0.000 1.186 190 A CA 1.949 54.100 52.037 0.191 0.000 0.620 190 A CB -1.228 17.928 19.000 0.261 0.000 0.822 190 A HN 0.414 nan 8.150 nan 0.000 0.443 191 G N -0.310 108.484 108.800 -0.010 0.000 2.421 191 G HA2 -0.145 3.699 3.960 -0.193 0.000 0.216 191 G HA3 -0.145 3.699 3.960 -0.193 0.000 0.216 191 G C 1.481 176.177 174.900 -0.340 0.000 1.171 191 G CA 1.215 46.031 45.100 -0.472 0.000 0.775 191 G HN 0.453 nan 8.290 nan 0.000 0.543 192 L N 1.032 122.148 121.223 -0.179 0.000 2.083 192 L HA 0.017 4.241 4.340 -0.193 0.000 0.209 192 L C 2.892 179.715 176.870 -0.077 0.000 1.083 192 L CA 2.394 57.165 54.840 -0.114 0.000 0.752 192 L CB -0.991 41.032 42.059 -0.060 0.000 0.899 192 L HN 0.186 nan 8.230 nan 0.000 0.433 193 T N -0.766 113.767 114.554 -0.035 0.000 2.788 193 T HA -0.222 4.012 4.350 -0.193 0.000 0.268 193 T C 1.646 176.330 174.700 -0.026 0.000 1.044 193 T CA 1.784 63.878 62.100 -0.009 0.000 1.139 193 T CB -0.515 68.379 68.868 0.042 0.000 0.867 193 T HN 0.372 nan 8.240 nan 0.000 0.454 194 F N 1.264 121.109 119.950 -0.176 0.000 2.134 194 F HA 0.019 4.430 4.527 -0.193 0.000 0.299 194 F C 2.040 177.730 175.800 -0.183 0.000 1.097 194 F CA 0.901 58.779 58.000 -0.203 0.000 1.264 194 F CB -0.310 38.388 39.000 -0.504 0.000 1.001 194 F HN 0.044 nan 8.300 nan 0.000 0.479 195 L N -0.556 120.601 121.223 -0.110 0.000 2.046 195 L HA -0.200 4.024 4.340 -0.193 0.000 0.208 195 L C 2.206 179.017 176.870 -0.098 0.000 1.077 195 L CA 1.343 56.130 54.840 -0.089 0.000 0.747 195 L CB -0.435 41.576 42.059 -0.080 0.000 0.896 195 L HN 0.027 nan 8.230 nan 0.000 0.432 196 V N -0.101 119.754 119.914 -0.098 0.000 2.427 196 V HA -0.265 3.740 4.120 -0.193 0.000 0.248 196 V C 2.072 178.101 176.094 -0.109 0.000 1.051 196 V CA 1.820 64.071 62.300 -0.082 0.000 1.048 196 V CB -0.600 31.187 31.823 -0.060 0.000 0.666 196 V HN 0.470 nan 8.190 nan 0.000 0.456 197 D N 0.048 120.351 120.400 -0.162 0.000 2.178 197 D HA -0.112 4.412 4.640 -0.193 0.000 0.201 197 D C 2.126 178.313 176.300 -0.188 0.000 0.980 197 D CA 1.033 54.923 54.000 -0.183 0.000 0.842 197 D CB -0.161 40.497 40.800 -0.236 0.000 0.948 197 D HN 0.332 nan 8.370 nan 0.000 0.472 198 L N 0.277 121.369 121.223 -0.218 0.000 2.083 198 L HA -0.128 4.096 4.340 -0.193 0.000 0.209 198 L C 2.384 179.231 176.870 -0.037 0.000 1.083 198 L CA 0.710 55.512 54.840 -0.063 0.000 0.752 198 L CB -0.172 41.894 42.059 0.012 0.000 0.899 198 L HN 0.046 nan 8.230 nan 0.000 0.433 199 I N -0.572 119.961 120.570 -0.062 0.000 2.233 199 I HA -0.256 3.798 4.170 -0.193 0.000 0.243 199 I C 2.466 178.525 176.117 -0.096 0.000 1.093 199 I CA 1.132 62.393 61.300 -0.065 0.000 1.380 199 I CB -0.216 37.752 38.000 -0.055 0.000 1.067 199 I HN 0.135 nan 8.210 nan 0.000 0.413 200 K N 1.128 121.469 120.400 -0.097 0.000 2.032 200 K HA -0.173 4.031 4.320 -0.193 0.000 0.209 200 K C 1.452 177.975 176.600 -0.128 0.000 1.048 200 K CA 1.861 58.091 56.287 -0.094 0.000 0.927 200 K CB -0.327 32.126 32.500 -0.080 0.000 0.712 200 K HN 0.367 nan 8.250 nan 0.000 0.441 201 N N 0.789 119.386 118.700 -0.172 0.000 2.575 201 N HA -0.029 4.595 4.740 -0.193 0.000 0.192 201 N C -0.677 174.521 175.510 -0.520 0.000 1.200 201 N CA 0.161 53.043 53.050 -0.280 0.000 0.897 201 N CB 0.138 38.485 38.487 -0.233 0.000 0.990 201 N HN 0.103 nan 8.380 nan 0.000 0.449 202 K N -1.298 118.897 120.400 -0.341 0.000 3.160 202 K HA -0.254 3.950 4.320 -0.193 0.000 0.280 202 K C -0.442 175.988 176.600 -0.284 0.000 1.154 202 K CA 0.713 56.838 56.287 -0.270 0.000 0.822 202 K CB -2.014 30.372 32.500 -0.190 0.000 1.239 202 K HN 0.628 nan 8.250 nan 0.000 0.489 203 H N -0.713 118.360 119.070 0.006 0.000 2.551 203 H HA 0.246 4.687 4.556 -0.193 0.000 0.266 203 H C 0.866 176.226 175.328 0.053 0.000 0.964 203 H CA 0.455 56.524 56.048 0.035 0.000 1.180 203 H CB 0.270 30.061 29.762 0.049 0.000 1.408 203 H HN 0.137 nan 8.280 nan 0.000 0.563 204 M N -0.342 119.314 119.600 0.094 0.000 2.622 204 M HA 0.209 4.573 4.480 -0.193 0.000 0.276 204 M C -1.142 175.158 176.300 -0.001 0.000 1.265 204 M CA -0.816 54.522 55.300 0.063 0.000 0.850 204 M CB 2.651 35.296 32.600 0.075 0.000 1.720 204 M HN -0.016 nan 8.290 nan 0.000 0.465 205 N N 0.290 118.979 118.700 -0.018 0.000 2.372 205 N HA 0.481 5.105 4.740 -0.193 0.000 0.291 205 N C 0.157 175.635 175.510 -0.054 0.000 1.024 205 N CA 0.108 53.137 53.050 -0.034 0.000 0.873 205 N CB 2.229 40.700 38.487 -0.026 0.000 1.206 205 N HN 0.837 nan 8.380 nan 0.000 0.486 206 A N 2.759 125.549 122.820 -0.051 0.000 2.070 206 A HA -0.119 4.085 4.320 -0.193 0.000 0.220 206 A C 1.024 178.572 177.584 -0.058 0.000 1.159 206 A CA 1.268 53.271 52.037 -0.057 0.000 0.656 206 A CB -0.025 18.947 19.000 -0.045 0.000 0.800 206 A HN 0.737 nan 8.150 nan 0.000 0.453 207 D N -0.442 119.928 120.400 -0.050 0.000 2.339 207 D HA 0.039 4.564 4.640 -0.193 0.000 0.217 207 D C 0.007 176.276 176.300 -0.051 0.000 1.050 207 D CA 0.340 54.315 54.000 -0.043 0.000 0.856 207 D CB -0.111 40.671 40.800 -0.030 0.000 0.922 207 D HN 0.205 nan 8.370 nan 0.000 0.518 208 T N 2.580 117.091 114.554 -0.071 0.000 2.902 208 T HA 0.131 4.365 4.350 -0.193 0.000 0.301 208 T C 0.284 174.925 174.700 -0.098 0.000 1.012 208 T CA 0.014 62.065 62.100 -0.081 0.000 1.151 208 T CB 0.879 69.687 68.868 -0.101 0.000 0.946 208 T HN 0.231 nan 8.240 nan 0.000 0.542 209 D N 1.381 121.739 120.400 -0.071 0.000 2.712 209 D HA 0.155 4.679 4.640 -0.193 0.000 0.252 209 D C 0.987 177.255 176.300 -0.053 0.000 1.123 209 D CA -0.933 53.031 54.000 -0.059 0.000 1.109 209 D CB 0.050 40.841 40.800 -0.015 0.000 1.313 209 D HN 0.354 nan 8.370 nan 0.000 0.629 210 Y N 0.551 120.761 120.300 -0.150 0.000 2.114 210 Y HA -0.199 4.237 4.550 -0.191 0.000 0.284 210 Y C 2.423 178.296 175.900 -0.046 0.000 1.143 210 Y CA 2.791 60.803 58.100 -0.145 0.000 1.135 210 Y CB -0.203 38.175 38.460 -0.137 0.000 0.980 210 Y HN 0.337 nan 8.280 nan 0.000 0.499 211 S N 0.405 116.174 115.700 0.114 0.000 2.368 211 S HA -0.182 4.172 4.470 -0.193 0.000 0.224 211 S C 2.033 176.623 174.600 -0.017 0.000 1.029 211 S CA 1.609 59.844 58.200 0.058 0.000 0.988 211 S CB -0.544 62.705 63.200 0.081 0.000 0.838 211 S HN 0.471 nan 8.310 nan 0.000 0.462 212 I N 1.935 122.494 120.570 -0.020 0.000 2.179 212 I HA -0.204 3.851 4.170 -0.193 0.000 0.242 212 I C 2.813 178.911 176.117 -0.030 0.000 1.088 212 I CA 1.190 62.478 61.300 -0.020 0.000 1.357 212 I CB -0.538 37.450 38.000 -0.021 0.000 1.051 212 I HN 0.304 nan 8.210 nan 0.000 0.409 213 A N 0.259 123.039 122.820 -0.067 0.000 1.930 213 A HA -0.255 3.950 4.320 -0.193 0.000 0.217 213 A C 2.300 179.855 177.584 -0.049 0.000 1.175 213 A CA 1.865 53.873 52.037 -0.048 0.000 0.627 213 A CB -0.592 18.362 19.000 -0.076 0.000 0.815 213 A HN 0.519 nan 8.150 nan 0.000 0.443 214 E N -0.067 120.037 120.200 -0.159 0.000 2.106 214 E HA -0.069 4.166 4.350 -0.193 0.000 0.192 214 E C 2.064 178.668 176.600 0.007 0.000 0.984 214 E CA 0.973 57.301 56.400 -0.120 0.000 0.806 214 E CB -0.260 29.301 29.700 -0.232 0.000 0.750 214 E HN 0.509 nan 8.360 nan 0.000 0.458 215 A N 1.292 124.110 122.820 -0.003 0.000 1.877 215 A HA -0.070 4.135 4.320 -0.193 0.000 0.216 215 A C 2.423 180.019 177.584 0.020 0.000 1.186 215 A CA 1.791 53.836 52.037 0.013 0.000 0.620 215 A CB -0.843 18.162 19.000 0.008 0.000 0.822 215 A HN 0.422 nan 8.150 nan 0.000 0.443 216 A N -1.334 121.505 122.820 0.032 0.000 1.873 216 A HA -0.019 4.185 4.320 -0.193 0.000 0.215 216 A C 2.073 179.681 177.584 0.039 0.000 1.186 216 A CA 1.575 53.633 52.037 0.034 0.000 0.616 216 A CB -0.732 18.298 19.000 0.050 0.000 0.823 216 A HN 0.620 nan 8.150 nan 0.000 0.442 217 F N 1.332 121.264 119.950 -0.029 0.000 2.102 217 F HA -0.170 4.242 4.527 -0.192 0.000 0.298 217 F C 2.003 177.779 175.800 -0.040 0.000 1.105 217 F CA 2.129 60.111 58.000 -0.029 0.000 1.239 217 F CB -0.359 38.618 39.000 -0.039 0.000 0.991 217 F HN 0.301 nan 8.300 nan 0.000 0.474 218 N N -0.298 118.418 118.700 0.027 0.000 2.459 218 N HA -0.102 4.523 4.740 -0.193 0.000 0.181 218 N C 1.154 176.604 175.510 -0.100 0.000 1.046 218 N CA 0.407 53.434 53.050 -0.040 0.000 0.904 218 N CB -0.057 38.453 38.487 0.038 0.000 0.964 218 N HN 0.338 nan 8.380 nan 0.000 0.444 219 K N 0.136 120.480 120.400 -0.094 0.000 2.404 219 K HA 0.090 4.294 4.320 -0.193 0.000 0.194 219 K C 0.874 177.400 176.600 -0.124 0.000 1.023 219 K CA 0.099 56.336 56.287 -0.083 0.000 1.094 219 K CB 0.561 33.034 32.500 -0.046 0.000 0.841 219 K HN 0.142 nan 8.250 nan 0.000 0.523 220 G N 1.911 110.579 108.800 -0.220 0.000 2.153 220 G HA2 -0.307 3.537 3.960 -0.193 0.000 0.252 220 G HA3 -0.307 3.537 3.960 -0.193 0.000 0.252 220 G C 0.443 175.251 174.900 -0.154 0.000 0.994 220 G CA 0.596 45.552 45.100 -0.239 0.000 0.698 220 G HN 0.465 nan 8.290 nan 0.000 0.521 221 E N -0.993 119.140 120.200 -0.112 0.000 2.230 221 E HA 0.124 4.359 4.350 -0.193 0.000 0.192 221 E C 1.155 177.746 176.600 -0.015 0.000 0.987 221 E CA 1.025 57.396 56.400 -0.047 0.000 0.841 221 E CB 0.363 30.051 29.700 -0.020 0.000 0.783 221 E HN 0.343 nan 8.360 nan 0.000 0.481 222 T N -1.362 113.189 114.554 -0.004 0.000 2.893 222 T HA 0.475 4.709 4.350 -0.193 0.000 0.291 222 T C 0.342 175.110 174.700 0.112 0.000 1.028 222 T CA -0.252 61.898 62.100 0.082 0.000 0.995 222 T CB 1.684 70.646 68.868 0.156 0.000 1.051 222 T HN -0.006 nan 8.240 nan 0.000 0.470 223 A N 4.223 127.127 122.820 0.141 0.000 2.067 223 A HA 0.407 4.611 4.320 -0.193 0.000 0.217 223 A C 0.757 178.563 177.584 0.371 0.000 1.156 223 A CA 0.792 52.937 52.037 0.180 0.000 0.683 223 A CB -0.231 18.838 19.000 0.114 0.000 0.808 223 A HN 0.744 nan 8.150 nan 0.000 0.455 224 M N -2.266 117.546 119.600 0.354 0.000 2.575 224 M HA 0.454 4.818 4.480 -0.193 0.000 0.284 224 M C -0.609 175.776 176.300 0.142 0.000 1.253 224 M CA -0.239 55.214 55.300 0.256 0.000 0.861 224 M CB 2.529 35.174 32.600 0.076 0.000 1.733 224 M HN 0.044 nan 8.290 nan 0.000 0.462 225 T N 0.859 115.308 114.554 -0.176 0.000 2.812 225 T HA 0.807 5.041 4.350 -0.193 0.000 0.294 225 T C -1.869 172.741 174.700 -0.150 0.000 1.159 225 T CA -0.550 61.467 62.100 -0.138 0.000 1.008 225 T CB 1.431 70.130 68.868 -0.281 0.000 1.289 225 T HN 0.568 nan 8.240 nan 0.000 0.514 226 I N 3.453 124.013 120.570 -0.017 0.000 2.418 226 I HA 0.547 4.601 4.170 -0.193 0.000 0.287 226 I C -0.254 175.991 176.117 0.215 0.000 1.008 226 I CA -0.647 60.652 61.300 -0.001 0.000 1.104 226 I CB 1.576 39.469 38.000 -0.179 0.000 1.264 226 I HN 0.480 nan 8.210 nan 0.000 0.438 227 N N 3.064 121.836 118.700 0.120 0.000 3.116 227 N HA 0.547 5.172 4.740 -0.193 0.000 0.244 227 N C -0.957 174.426 175.510 -0.211 0.000 1.485 227 N CA -0.370 52.773 53.050 0.154 0.000 0.884 227 N CB 2.372 40.889 38.487 0.050 0.000 1.415 227 N HN 0.623 nan 8.380 nan 0.000 0.524 228 G N -0.140 108.103 108.800 -0.928 0.000 2.601 228 G HA2 0.492 4.337 3.960 -0.193 0.000 0.317 228 G HA3 0.492 4.337 3.960 -0.193 0.000 0.317 228 G C -2.011 171.970 174.900 -1.532 0.000 1.246 228 G CA -1.173 43.006 45.100 -1.534 0.000 1.012 228 G HN 0.352 nan 8.290 nan 0.000 0.494 229 P HA -0.060 nan 4.420 nan 0.000 0.225 229 P C 1.149 177.813 177.300 -1.060 0.000 1.148 229 P CA 1.015 63.023 63.100 -1.820 0.000 0.779 229 P CB 0.023 30.946 31.700 -1.295 0.000 0.780 230 W N -0.677 120.393 121.300 -0.385 0.000 2.595 230 W HA 0.198 4.745 4.660 -0.189 0.000 0.257 230 W C 1.731 178.214 176.519 -0.060 0.000 1.267 230 W CA 0.737 57.973 57.345 -0.181 0.000 1.300 230 W CB -1.651 27.748 29.460 -0.100 0.000 1.120 230 W HN -0.146 nan 8.180 nan 0.000 0.618 231 A N -0.041 122.572 122.820 -0.346 0.000 2.123 231 A HA 0.063 4.267 4.320 -0.193 0.000 0.214 231 A C 1.547 179.172 177.584 0.068 0.000 1.152 231 A CA 0.685 52.703 52.037 -0.032 0.000 0.728 231 A CB -1.086 17.844 19.000 -0.116 0.000 0.814 231 A HN 0.379 nan 8.150 nan 0.000 0.464 232 W N 1.261 122.487 121.300 -0.123 0.000 2.388 232 W HA -0.135 4.411 4.660 -0.191 0.000 0.294 232 W C 2.690 179.170 176.519 -0.066 0.000 1.212 232 W CA 1.141 58.410 57.345 -0.126 0.000 1.271 232 W CB -1.437 28.028 29.460 0.008 0.000 1.126 232 W HN 0.537 nan 8.180 nan 0.000 0.535 233 S N 0.309 116.138 115.700 0.215 0.000 2.402 233 S HA -0.162 4.193 4.470 -0.193 0.000 0.229 233 S C 1.619 176.280 174.600 0.102 0.000 1.021 233 S CA 1.281 59.573 58.200 0.155 0.000 0.974 233 S CB -0.696 62.582 63.200 0.129 0.000 0.800 233 S HN 0.117 nan 8.310 nan 0.000 0.484 234 N N 2.109 120.864 118.700 0.092 0.000 2.223 234 N HA 0.101 4.725 4.740 -0.193 0.000 0.185 234 N C 1.618 177.144 175.510 0.027 0.000 1.016 234 N CA 1.366 54.456 53.050 0.068 0.000 0.863 234 N CB -0.537 38.004 38.487 0.088 0.000 0.983 234 N HN 0.561 nan 8.380 nan 0.000 0.429 235 I N 0.699 121.249 120.570 -0.034 0.000 2.286 235 I HA -0.188 3.867 4.170 -0.193 0.000 0.245 235 I C 1.412 177.496 176.117 -0.056 0.000 1.104 235 I CA 0.903 62.116 61.300 -0.145 0.000 1.397 235 I CB -0.287 37.371 38.000 -0.571 0.000 1.072 235 I HN -0.057 nan 8.210 nan 0.000 0.417 236 D N 0.972 121.394 120.400 0.037 0.000 2.116 236 D HA -0.171 4.354 4.640 -0.193 0.000 0.193 236 D C 2.213 178.563 176.300 0.083 0.000 0.998 236 D CA 1.879 55.961 54.000 0.137 0.000 0.836 236 D CB -0.535 40.358 40.800 0.156 0.000 0.951 236 D HN 0.291 nan 8.370 nan 0.000 0.449 237 T N 0.130 114.720 114.554 0.059 0.000 2.867 237 T HA -0.119 4.116 4.350 -0.193 0.000 0.268 237 T C 2.059 176.776 174.700 0.029 0.000 1.057 237 T CA 1.412 63.538 62.100 0.044 0.000 1.136 237 T CB -0.231 68.663 68.868 0.043 0.000 0.874 237 T HN 0.240 nan 8.240 nan 0.000 0.466 238 S N 1.106 116.818 115.700 0.021 0.000 2.442 238 S HA -0.126 4.229 4.470 -0.193 0.000 0.236 238 S C 1.047 175.645 174.600 -0.003 0.000 1.007 238 S CA 0.826 59.027 58.200 0.002 0.000 0.965 238 S CB -0.291 62.900 63.200 -0.015 0.000 0.773 238 S HN 0.275 nan 8.310 nan 0.000 0.504 239 K N -0.433 119.978 120.400 0.019 0.000 3.407 239 K HA -0.097 4.107 4.320 -0.193 0.000 0.312 239 K C -0.190 176.412 176.600 0.003 0.000 1.302 239 K CA 0.742 57.040 56.287 0.019 0.000 0.931 239 K CB -3.009 29.493 32.500 0.004 0.000 1.257 239 K HN 0.476 nan 8.250 nan 0.000 0.454 240 V N 2.088 121.995 119.914 -0.011 0.000 2.673 240 V HA -0.006 3.998 4.120 -0.193 0.000 0.303 240 V C 1.102 177.243 176.094 0.079 0.000 1.046 240 V CA -0.315 61.962 62.300 -0.040 0.000 1.126 240 V CB 0.936 32.654 31.823 -0.175 0.000 0.934 240 V HN 0.240 nan 8.190 nan 0.000 0.487 241 N N 4.898 123.609 118.700 0.019 0.000 2.482 241 N HA 0.181 4.805 4.740 -0.193 0.000 0.242 241 N C -0.821 174.679 175.510 -0.017 0.000 1.100 241 N CA -0.249 52.797 53.050 -0.007 0.000 0.946 241 N CB 0.020 38.474 38.487 -0.055 0.000 1.227 241 N HN 0.589 nan 8.380 nan 0.000 0.508 242 Y N 0.658 120.863 120.300 -0.157 0.000 2.567 242 Y HA 0.897 5.331 4.550 -0.193 0.000 0.333 242 Y C 0.339 175.977 175.900 -0.436 0.000 1.106 242 Y CA -1.464 56.504 58.100 -0.220 0.000 1.157 242 Y CB 0.717 39.180 38.460 0.005 0.000 1.277 242 Y HN 0.258 nan 8.280 nan 0.000 0.490 243 G N 0.188 108.500 108.800 -0.813 0.000 2.630 243 G HA2 0.635 4.480 3.960 -0.193 0.000 0.296 243 G HA3 0.635 4.480 3.960 -0.193 0.000 0.296 243 G C -2.080 172.553 174.900 -0.445 0.000 1.285 243 G CA -1.224 43.373 45.100 -0.839 0.000 0.958 243 G HN 0.702 nan 8.290 nan 0.000 0.479 244 V N -0.129 119.656 119.914 -0.215 0.000 2.577 244 V HA 0.755 4.759 4.120 -0.193 0.000 0.303 244 V C -0.011 176.108 176.094 0.042 0.000 1.042 244 V CA -0.497 61.765 62.300 -0.063 0.000 0.872 244 V CB 1.426 33.119 31.823 -0.218 0.000 0.998 244 V HN 0.978 nan 8.190 nan 0.000 0.423 245 T N 2.351 116.960 114.554 0.091 0.000 2.778 245 T HA 0.540 4.775 4.350 -0.193 0.000 0.293 245 T C -0.862 173.827 174.700 -0.018 0.000 1.144 245 T CA -0.320 61.802 62.100 0.036 0.000 1.010 245 T CB 2.021 70.905 68.868 0.028 0.000 1.325 245 T HN 0.600 nan 8.240 nan 0.000 0.515 246 V N 3.192 123.076 119.914 -0.050 0.000 2.788 246 V HA 0.308 4.312 4.120 -0.193 0.000 0.307 246 V C 0.233 176.266 176.094 -0.101 0.000 1.069 246 V CA 0.115 62.374 62.300 -0.067 0.000 1.173 246 V CB -0.137 31.644 31.823 -0.070 0.000 0.925 246 V HN 0.714 nan 8.190 nan 0.000 0.492 247 L N 8.174 129.341 121.223 -0.094 0.000 2.467 247 L HA 0.286 4.511 4.340 -0.193 0.000 0.270 247 L C -1.909 174.859 176.870 -0.170 0.000 1.205 247 L CA -1.434 53.325 54.840 -0.135 0.000 0.828 247 L CB 0.182 42.208 42.059 -0.054 0.000 1.101 247 L HN 0.558 nan 8.230 nan 0.000 0.479 248 P HA 0.051 nan 4.420 nan 0.000 0.269 248 P C -0.578 176.693 177.300 -0.048 0.000 1.215 248 P CA -0.421 62.473 63.100 -0.343 0.000 0.780 248 P CB 0.310 31.540 31.700 -0.783 0.000 0.898 249 T N -0.908 113.657 114.554 0.018 0.000 2.899 249 T HA 0.473 4.708 4.350 -0.193 0.000 0.295 249 T C -0.625 174.252 174.700 0.295 0.000 1.033 249 T CA -0.293 61.879 62.100 0.120 0.000 1.084 249 T CB 0.135 69.014 68.868 0.019 0.000 0.979 249 T HN 0.209 nan 8.240 nan 0.000 0.532 250 F N 1.623 121.594 119.950 0.035 0.000 2.518 250 F HA 0.490 4.901 4.527 -0.193 0.000 0.323 250 F C 0.479 176.208 175.800 -0.118 0.000 1.129 250 F CA -1.583 56.354 58.000 -0.106 0.000 0.920 250 F CB 1.304 40.136 39.000 -0.280 0.000 1.160 250 F HN 0.890 nan 8.300 nan 0.000 0.440 251 K N 4.526 124.488 120.400 -0.729 0.000 3.077 251 K HA -0.198 4.006 4.320 -0.193 0.000 0.264 251 K C 0.933 177.359 176.600 -0.290 0.000 1.008 251 K CA 0.862 56.787 56.287 -0.605 0.000 0.740 251 K CB -1.610 30.399 32.500 -0.819 0.000 1.273 251 K HN 1.419 nan 8.250 nan 0.000 0.477 252 G N -0.414 108.280 108.800 -0.178 0.000 2.184 252 G HA2 -0.366 3.478 3.960 -0.193 0.000 0.264 252 G HA3 -0.366 3.478 3.960 -0.193 0.000 0.264 252 G C -0.046 174.809 174.900 -0.075 0.000 0.975 252 G CA 0.958 45.997 45.100 -0.102 0.000 0.642 252 G HN 0.470 nan 8.290 nan 0.000 0.536 253 Q N 0.683 120.437 119.800 -0.076 0.000 2.266 253 Q HA 0.538 4.763 4.340 -0.193 0.000 0.261 253 Q C -2.534 173.464 176.000 -0.002 0.000 0.985 253 Q CA -2.219 53.557 55.803 -0.045 0.000 0.873 253 Q CB 2.037 30.741 28.738 -0.057 0.000 1.306 253 Q HN 0.154 nan 8.270 nan 0.000 0.447 254 P HA -0.003 nan 4.420 nan 0.000 0.269 254 P C -0.753 176.557 177.300 0.016 0.000 1.209 254 P CA -0.014 63.085 63.100 -0.001 0.000 0.776 254 P CB 0.676 32.356 31.700 -0.034 0.000 0.876 255 S N 1.940 117.675 115.700 0.057 0.000 2.560 255 S HA 0.082 4.436 4.470 -0.193 0.000 0.284 255 S C 0.256 174.833 174.600 -0.039 0.000 1.327 255 S CA 0.018 58.245 58.200 0.046 0.000 1.055 255 S CB -0.170 63.126 63.200 0.160 0.000 0.868 255 S HN 0.274 nan 8.310 nan 0.000 0.506 256 K N 3.437 123.774 120.400 -0.104 0.000 2.530 256 K HA 0.302 4.506 4.320 -0.193 0.000 0.230 256 K C -2.676 173.824 176.600 -0.167 0.000 1.002 256 K CA -1.660 54.552 56.287 -0.125 0.000 1.014 256 K CB 1.358 33.783 32.500 -0.125 0.000 1.286 256 K HN 0.387 nan 8.250 nan 0.000 0.480 257 P HA 0.123 nan 4.420 nan 0.000 0.277 257 P C -0.592 176.640 177.300 -0.113 0.000 1.240 257 P CA -0.416 62.598 63.100 -0.143 0.000 0.798 257 P CB 0.599 32.250 31.700 -0.081 0.000 0.979 258 F N 0.465 120.438 119.950 0.038 0.000 2.471 258 F HA 0.150 4.564 4.527 -0.189 0.000 0.353 258 F C 0.832 176.737 175.800 0.175 0.000 1.113 258 F CA 0.129 58.212 58.000 0.138 0.000 1.262 258 F CB 0.396 39.527 39.000 0.220 0.000 1.146 258 F HN -0.015 nan 8.300 nan 0.000 0.578 259 V N 2.127 122.297 119.914 0.427 0.000 2.459 259 V HA 0.664 4.668 4.120 -0.193 0.000 0.295 259 V C 0.295 176.628 176.094 0.398 0.000 1.029 259 V CA -0.880 61.620 62.300 0.333 0.000 0.874 259 V CB 1.415 33.401 31.823 0.271 0.000 0.985 259 V HN 0.889 nan 8.190 nan 0.000 0.438 260 G N 3.105 112.109 108.800 0.340 0.000 2.368 260 G HA2 0.591 4.435 3.960 -0.193 0.000 0.320 260 G HA3 0.591 4.435 3.960 -0.193 0.000 0.320 260 G C -1.050 173.988 174.900 0.229 0.000 1.158 260 G CA -0.400 44.897 45.100 0.327 0.000 0.912 260 G HN 0.552 nan 8.290 nan 0.000 0.456 261 V N 4.316 124.412 119.914 0.303 0.000 2.350 261 V HA 0.276 4.280 4.120 -0.193 0.000 0.285 261 V C 0.419 176.518 176.094 0.009 0.000 1.014 261 V CA -0.904 61.419 62.300 0.039 0.000 0.831 261 V CB 1.515 33.226 31.823 -0.187 0.000 1.000 261 V HN 0.733 nan 8.190 nan 0.000 0.433 262 L N 4.737 125.940 121.223 -0.032 0.000 2.534 262 L HA 0.292 4.516 4.340 -0.193 0.000 0.271 262 L C 0.100 176.952 176.870 -0.031 0.000 1.178 262 L CA 0.996 55.800 54.840 -0.060 0.000 0.907 262 L CB 0.858 42.915 42.059 -0.002 0.000 1.164 262 L HN 0.770 nan 8.230 nan 0.000 0.482 263 S N 3.272 118.908 115.700 -0.106 0.000 2.599 263 S HA 0.790 5.144 4.470 -0.193 0.000 0.287 263 S C -0.687 173.924 174.600 0.018 0.000 1.105 263 S CA -0.590 57.584 58.200 -0.043 0.000 0.899 263 S CB 1.997 65.154 63.200 -0.071 0.000 1.100 263 S HN 0.768 nan 8.310 nan 0.000 0.482 264 A N 1.156 123.981 122.820 0.010 0.000 2.285 264 A HA 0.769 4.973 4.320 -0.193 0.000 0.310 264 A C 0.167 177.805 177.584 0.090 0.000 1.266 264 A CA -0.568 51.294 52.037 -0.292 0.000 0.832 264 A CB 0.375 18.899 19.000 -0.793 0.000 1.163 264 A HN 0.888 nan 8.150 nan 0.000 0.499 265 G N 1.145 109.960 108.800 0.024 0.000 2.417 265 G HA2 0.592 4.437 3.960 -0.193 0.000 0.334 265 G HA3 0.592 4.437 3.960 -0.193 0.000 0.334 265 G C -0.558 174.253 174.900 -0.149 0.000 1.150 265 G CA -0.659 44.346 45.100 -0.157 0.000 0.923 265 G HN 0.677 nan 8.290 nan 0.000 0.485 266 I N 1.570 122.094 120.570 -0.076 0.000 2.336 266 I HA 0.122 4.176 4.170 -0.193 0.000 0.292 266 I C 0.097 176.175 176.117 -0.064 0.000 0.991 266 I CA -0.974 60.295 61.300 -0.050 0.000 1.227 266 I CB 1.529 39.540 38.000 0.018 0.000 1.366 266 I HN 0.346 nan 8.210 nan 0.000 0.466 267 N N 4.792 123.467 118.700 -0.043 0.000 2.365 267 N HA -0.035 4.589 4.740 -0.193 0.000 0.265 267 N C 0.942 176.428 175.510 -0.040 0.000 1.288 267 N CA 0.434 53.492 53.050 0.014 0.000 0.869 267 N CB 1.318 39.807 38.487 0.003 0.000 1.071 267 N HN 0.796 nan 8.380 nan 0.000 0.480 268 A N 4.096 126.884 122.820 -0.052 0.000 2.024 268 A HA -0.091 4.113 4.320 -0.193 0.000 0.220 268 A C 1.815 179.353 177.584 -0.076 0.000 1.164 268 A CA 1.836 53.834 52.037 -0.065 0.000 0.643 268 A CB -0.499 18.456 19.000 -0.076 0.000 0.806 268 A HN 0.770 nan 8.150 nan 0.000 0.451 269 A N -0.811 121.948 122.820 -0.101 0.000 2.251 269 A HA 0.370 4.574 4.320 -0.193 0.000 0.209 269 A C 1.268 178.799 177.584 -0.089 0.000 1.187 269 A CA 0.628 52.602 52.037 -0.104 0.000 0.823 269 A CB -0.465 18.451 19.000 -0.140 0.000 0.846 269 A HN 0.402 nan 8.150 nan 0.000 0.486 270 S N 1.325 116.979 115.700 -0.077 0.000 2.533 270 S HA 0.258 4.612 4.470 -0.193 0.000 0.282 270 S C -1.272 173.298 174.600 -0.049 0.000 1.304 270 S CA -0.885 57.275 58.200 -0.067 0.000 1.063 270 S CB 0.705 63.869 63.200 -0.060 0.000 0.881 270 S HN 0.339 nan 8.310 nan 0.000 0.493 271 P HA 0.136 nan 4.420 nan 0.000 0.253 271 P C -0.506 176.783 177.300 -0.018 0.000 1.260 271 P CA 0.227 63.308 63.100 -0.031 0.000 0.800 271 P CB -0.345 31.336 31.700 -0.033 0.000 1.162 272 N N -0.113 118.575 118.700 -0.020 0.000 2.338 272 N HA 0.139 4.763 4.740 -0.193 0.000 0.251 272 N C 1.082 176.595 175.510 0.005 0.000 1.199 272 N CA -0.324 52.723 53.050 -0.004 0.000 0.879 272 N CB 0.356 38.834 38.487 -0.015 0.000 1.159 272 N HN 0.014 nan 8.380 nan 0.000 0.514 273 K N 0.462 120.865 120.400 0.005 0.000 2.148 273 K HA -0.068 4.136 4.320 -0.193 0.000 0.204 273 K C 1.236 177.858 176.600 0.038 0.000 1.050 273 K CA 0.806 57.103 56.287 0.016 0.000 0.942 273 K CB 0.182 32.689 32.500 0.012 0.000 0.724 273 K HN 0.184 nan 8.250 nan 0.000 0.446 274 E N 1.377 121.603 120.200 0.043 0.000 2.072 274 E HA -0.092 4.143 4.350 -0.193 0.000 0.191 274 E C 2.090 178.748 176.600 0.097 0.000 0.985 274 E CA 0.796 57.234 56.400 0.062 0.000 0.801 274 E CB -0.166 29.568 29.700 0.056 0.000 0.750 274 E HN 0.269 nan 8.360 nan 0.000 0.452 275 L N 0.327 121.614 121.223 0.106 0.000 2.013 275 L HA -0.257 3.967 4.340 -0.193 0.000 0.212 275 L C 2.528 179.457 176.870 0.098 0.000 1.073 275 L CA 1.474 56.417 54.840 0.172 0.000 0.753 275 L CB -0.612 41.535 42.059 0.148 0.000 0.890 275 L HN 0.093 nan 8.230 nan 0.000 0.432 276 A N -0.051 122.786 122.820 0.028 0.000 1.908 276 A HA -0.276 3.928 4.320 -0.193 0.000 0.218 276 A C 2.402 179.998 177.584 0.019 0.000 1.181 276 A CA 2.130 54.166 52.037 -0.001 0.000 0.627 276 A CB -0.499 18.500 19.000 -0.002 0.000 0.818 276 A HN 0.383 nan 8.150 nan 0.000 0.445 277 K N -0.625 119.796 120.400 0.035 0.000 2.026 277 K HA -0.193 4.012 4.320 -0.193 0.000 0.208 277 K C 1.854 178.437 176.600 -0.029 0.000 1.048 277 K CA 1.541 57.824 56.287 -0.006 0.000 0.929 277 K CB -0.158 32.378 32.500 0.061 0.000 0.713 277 K HN 0.352 nan 8.250 nan 0.000 0.439 278 E N 0.463 120.721 120.200 0.096 0.000 2.049 278 E HA -0.227 4.007 4.350 -0.193 0.000 0.198 278 E C 1.809 178.567 176.600 0.264 0.000 1.007 278 E CA 1.353 57.889 56.400 0.227 0.000 0.809 278 E CB -0.563 29.371 29.700 0.390 0.000 0.749 278 E HN 0.399 nan 8.360 nan 0.000 0.450 279 F N 1.109 120.989 119.950 -0.117 0.000 2.102 279 F HA -0.169 4.243 4.527 -0.193 0.000 0.298 279 F C 2.253 177.983 175.800 -0.116 0.000 1.105 279 F CA 1.269 59.035 58.000 -0.389 0.000 1.239 279 F CB -0.164 38.300 39.000 -0.895 0.000 0.991 279 F HN -0.073 nan 8.300 nan 0.000 0.474 280 L N -0.069 121.058 121.223 -0.161 0.000 2.056 280 L HA -0.156 4.068 4.340 -0.193 0.000 0.207 280 L C 2.369 179.007 176.870 -0.387 0.000 1.078 280 L CA 1.572 56.201 54.840 -0.352 0.000 0.749 280 L CB -0.686 41.045 42.059 -0.546 0.000 0.901 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 E N -0.170 119.791 120.200 -0.398 0.000 2.076 281 E HA -0.102 4.133 4.350 -0.193 0.000 0.190 281 E C 1.359 177.964 176.600 0.008 0.000 0.979 281 E CA 0.783 57.008 56.400 -0.291 0.000 0.807 281 E CB 0.066 29.432 29.700 -0.556 0.000 0.761 281 E HN 0.434 nan 8.360 nan 0.000 0.454 282 N N -0.972 117.721 118.700 -0.013 0.000 2.254 282 N HA 0.043 4.667 4.740 -0.193 0.000 0.190 282 N C 0.457 175.770 175.510 -0.327 0.000 1.107 282 N CA 0.522 53.526 53.050 -0.076 0.000 0.869 282 N CB 0.496 38.970 38.487 -0.023 0.000 0.983 282 N HN 0.200 nan 8.380 nan 0.000 0.487 283 Y N -0.780 119.406 120.300 -0.190 0.000 2.736 283 Y HA 0.237 4.671 4.550 -0.193 0.000 0.272 283 Y C 1.705 177.393 175.900 -0.353 0.000 1.118 283 Y CA -0.228 57.713 58.100 -0.265 0.000 1.248 283 Y CB 0.038 38.286 38.460 -0.353 0.000 1.437 283 Y HN -0.128 nan 8.280 nan 0.000 0.481 284 L N -0.108 120.900 121.223 -0.358 0.000 2.145 284 L HA 0.191 4.415 4.340 -0.193 0.000 0.201 284 L C 0.579 177.381 176.870 -0.112 0.000 1.075 284 L CA 1.494 56.164 54.840 -0.283 0.000 0.773 284 L CB -0.203 41.655 42.059 -0.334 0.000 0.936 284 L HN 0.059 nan 8.230 nan 0.000 0.451 285 L N 1.800 122.994 121.223 -0.048 0.000 2.437 285 L HA 0.222 4.447 4.340 -0.193 0.000 0.243 285 L C -0.372 176.503 176.870 0.008 0.000 1.346 285 L CA -0.102 54.764 54.840 0.043 0.000 1.233 285 L CB -1.168 41.025 42.059 0.224 0.000 1.436 285 L HN 0.405 nan 8.230 nan 0.000 0.416 286 T N -5.658 108.855 114.554 -0.068 0.000 2.843 286 T HA 0.265 4.499 4.350 -0.193 0.000 0.302 286 T C 0.486 175.091 174.700 -0.159 0.000 1.232 286 T CA -0.892 61.154 62.100 -0.091 0.000 1.009 286 T CB 1.940 70.743 68.868 -0.109 0.000 1.254 286 T HN -0.005 nan 8.240 nan 0.000 0.504 287 D N 0.913 121.230 120.400 -0.138 0.000 2.116 287 D HA -0.117 4.407 4.640 -0.193 0.000 0.193 287 D C 1.746 177.835 176.300 -0.351 0.000 0.998 287 D CA 1.868 55.731 54.000 -0.228 0.000 0.836 287 D CB -0.125 40.653 40.800 -0.038 0.000 0.951 287 D HN 0.786 nan 8.370 nan 0.000 0.449 288 E N 0.045 120.129 120.200 -0.192 0.000 2.110 288 E HA -0.025 4.209 4.350 -0.193 0.000 0.193 288 E C 2.184 178.689 176.600 -0.158 0.000 0.988 288 E CA 1.216 57.528 56.400 -0.146 0.000 0.804 288 E CB -0.618 29.035 29.700 -0.078 0.000 0.745 288 E HN 0.345 nan 8.360 nan 0.000 0.458 289 G N 0.603 109.303 108.800 -0.166 0.000 2.395 289 G HA2 -0.131 3.713 3.960 -0.193 0.000 0.214 289 G HA3 -0.131 3.713 3.960 -0.193 0.000 0.214 289 G C 1.513 176.315 174.900 -0.164 0.000 1.177 289 G CA 0.252 45.277 45.100 -0.126 0.000 0.794 289 G HN 0.128 nan 8.290 nan 0.000 0.532 290 L N 0.343 121.405 121.223 -0.269 0.000 2.141 290 L HA -0.016 4.208 4.340 -0.193 0.000 0.209 290 L C 2.705 179.364 176.870 -0.352 0.000 1.094 290 L CA 1.348 56.018 54.840 -0.283 0.000 0.763 290 L CB -0.359 41.502 42.059 -0.331 0.000 0.908 290 L HN 0.387 nan 8.230 nan 0.000 0.437 291 E N 0.774 120.632 120.200 -0.568 0.000 2.051 291 E HA -0.257 3.977 4.350 -0.193 0.000 0.192 291 E C 2.253 178.812 176.600 -0.070 0.000 0.991 291 E CA 1.347 57.579 56.400 -0.280 0.000 0.799 291 E CB -0.002 29.565 29.700 -0.222 0.000 0.748 291 E HN 0.422 nan 8.360 nan 0.000 0.449 292 A N 0.555 123.326 122.820 -0.080 0.000 1.892 292 A HA -0.193 4.012 4.320 -0.193 0.000 0.218 292 A C 2.427 179.998 177.584 -0.022 0.000 1.188 292 A CA 1.864 53.883 52.037 -0.029 0.000 0.631 292 A CB -0.830 18.161 19.000 -0.015 0.000 0.822 292 A HN 0.249 nan 8.150 nan 0.000 0.447 293 V N 0.354 120.250 119.914 -0.030 0.000 2.307 293 V HA -0.246 3.759 4.120 -0.193 0.000 0.245 293 V C 2.367 178.457 176.094 -0.006 0.000 1.045 293 V CA 2.319 64.602 62.300 -0.028 0.000 1.024 293 V CB -1.140 30.662 31.823 -0.036 0.000 0.651 293 V HN 0.757 nan 8.190 nan 0.000 0.449 294 N N 0.625 119.348 118.700 0.039 0.000 2.244 294 N HA -0.225 4.400 4.740 -0.193 0.000 0.183 294 N C 1.739 177.287 175.510 0.064 0.000 1.016 294 N CA 1.436 54.539 53.050 0.089 0.000 0.866 294 N CB -0.196 38.421 38.487 0.218 0.000 0.980 294 N HN 0.510 nan 8.380 nan 0.000 0.430 295 K N 0.004 120.434 120.400 0.051 0.000 2.283 295 K HA -0.115 4.090 4.320 -0.193 0.000 0.202 295 K C 1.464 178.066 176.600 0.003 0.000 1.048 295 K CA 1.372 57.680 56.287 0.036 0.000 0.948 295 K CB -0.121 32.398 32.500 0.031 0.000 0.742 295 K HN 0.160 nan 8.250 nan 0.000 0.458 296 D N 0.007 120.393 120.400 -0.023 0.000 2.214 296 D HA 0.022 4.546 4.640 -0.193 0.000 0.217 296 D C -0.339 175.920 176.300 -0.068 0.000 0.973 296 D CA 1.088 55.047 54.000 -0.067 0.000 0.880 296 D CB 0.408 41.140 40.800 -0.112 0.000 1.031 296 D HN 0.138 nan 8.370 nan 0.000 0.468 297 K N 0.211 120.577 120.400 -0.055 0.000 2.541 297 K HA 0.401 4.605 4.320 -0.193 0.000 0.250 297 K C -2.687 173.915 176.600 0.002 0.000 0.950 297 K CA -1.923 54.344 56.287 -0.034 0.000 0.805 297 K CB 2.660 35.124 32.500 -0.061 0.000 1.166 297 K HN -0.108 nan 8.250 nan 0.000 0.430 298 P HA -0.067 nan 4.420 nan 0.000 0.260 298 P C 0.216 177.539 177.300 0.038 0.000 1.172 298 P CA 0.373 63.505 63.100 0.053 0.000 0.760 298 P CB 0.495 32.240 31.700 0.074 0.000 0.773 299 L N 2.354 123.613 121.223 0.061 0.000 2.492 299 L HA 0.093 4.317 4.340 -0.193 0.000 0.223 299 L C 1.595 178.489 176.870 0.040 0.000 1.132 299 L CA 1.006 55.877 54.840 0.052 0.000 0.850 299 L CB -0.815 41.299 42.059 0.092 0.000 0.966 299 L HN 0.750 nan 8.230 nan 0.000 0.454 300 G N 0.028 108.856 108.800 0.047 0.000 2.498 300 G HA2 -0.266 3.579 3.960 -0.193 0.000 0.245 300 G HA3 -0.266 3.579 3.960 -0.193 0.000 0.245 300 G C -0.014 174.927 174.900 0.068 0.000 1.204 300 G CA -0.283 44.840 45.100 0.039 0.000 0.933 300 G HN 0.471 nan 8.290 nan 0.000 0.574 301 A N -0.345 122.514 122.820 0.065 0.000 2.340 301 A HA 0.787 4.992 4.320 -0.193 0.000 0.268 301 A C 0.716 178.349 177.584 0.082 0.000 1.100 301 A CA 0.656 52.734 52.037 0.069 0.000 0.803 301 A CB 0.723 19.760 19.000 0.062 0.000 1.043 301 A HN 2.330 nan 8.150 nan 0.000 0.488 302 V N -1.330 118.650 119.914 0.111 0.000 2.919 302 V HA 0.787 4.791 4.120 -0.193 0.000 0.316 302 V C 0.904 177.098 176.094 0.168 0.000 1.077 302 V CA -0.092 62.292 62.300 0.139 0.000 0.977 302 V CB 1.118 33.065 31.823 0.206 0.000 1.039 302 V HN 1.327 nan 8.190 nan 0.000 0.441 303 A N 2.030 124.903 122.820 0.089 0.000 2.016 303 A HA 0.199 4.403 4.320 -0.193 0.000 0.217 303 A C 1.124 178.721 177.584 0.023 0.000 1.162 303 A CA 0.775 52.833 52.037 0.034 0.000 0.662 303 A CB -0.463 18.436 19.000 -0.167 0.000 0.812 303 A HN 0.972 nan 8.150 nan 0.000 0.450 304 L N 0.972 122.209 121.223 0.023 0.000 2.385 304 L HA 0.181 4.406 4.340 -0.193 0.000 0.281 304 L C 1.027 177.869 176.870 -0.046 0.000 1.106 304 L CA 0.187 54.999 54.840 -0.048 0.000 0.856 304 L CB 0.352 42.416 42.059 0.009 0.000 1.186 304 L HN 0.278 nan 8.230 nan 0.000 0.453 305 K N 1.545 121.768 120.400 -0.296 0.000 2.020 305 K HA -0.218 3.986 4.320 -0.193 0.000 0.212 305 K C 2.063 178.633 176.600 -0.049 0.000 1.050 305 K CA 1.944 58.026 56.287 -0.342 0.000 0.929 305 K CB -0.287 31.917 32.500 -0.492 0.000 0.714 305 K HN 0.883 nan 8.250 nan 0.000 0.443 306 S N 0.278 115.959 115.700 -0.033 0.000 2.370 306 S HA -0.246 4.109 4.470 -0.193 0.000 0.226 306 S C 2.103 176.773 174.600 0.118 0.000 1.033 306 S CA 1.287 59.507 58.200 0.032 0.000 1.011 306 S CB -0.603 62.611 63.200 0.022 0.000 0.852 306 S HN 0.413 nan 8.310 nan 0.000 0.457 307 Y N 2.116 122.416 120.300 -0.001 0.000 2.397 307 Y HA 0.180 4.614 4.550 -0.193 0.000 0.292 307 Y C 2.432 178.366 175.900 0.057 0.000 1.115 307 Y CA 1.167 59.281 58.100 0.023 0.000 1.208 307 Y CB -0.466 38.003 38.460 0.016 0.000 1.046 307 Y HN 0.325 nan 8.280 nan 0.000 0.552 308 E N 1.086 121.339 120.200 0.089 0.000 2.070 308 E HA -0.267 3.967 4.350 -0.193 0.000 0.197 308 E C 1.844 178.449 176.600 0.008 0.000 1.004 308 E CA 2.222 58.661 56.400 0.066 0.000 0.805 308 E CB -0.309 29.564 29.700 0.288 0.000 0.744 308 E HN 0.606 nan 8.360 nan 0.000 0.451 309 E N -0.499 119.733 120.200 0.053 0.000 2.219 309 E HA -0.265 3.970 4.350 -0.193 0.000 0.198 309 E C 1.890 178.473 176.600 -0.029 0.000 0.998 309 E CA 1.403 57.819 56.400 0.028 0.000 0.818 309 E CB -0.100 29.624 29.700 0.041 0.000 0.741 309 E HN 0.330 nan 8.360 nan 0.000 0.477 310 E N 0.633 120.778 120.200 -0.091 0.000 2.086 310 E HA -0.068 4.166 4.350 -0.193 0.000 0.190 310 E C 1.843 178.325 176.600 -0.197 0.000 0.975 310 E CA 0.618 56.938 56.400 -0.134 0.000 0.813 310 E CB -0.149 29.467 29.700 -0.141 0.000 0.768 310 E HN 0.191 nan 8.360 nan 0.000 0.457 311 L N 0.362 121.396 121.223 -0.314 0.000 2.191 311 L HA -0.027 4.198 4.340 -0.193 0.000 0.212 311 L C 2.367 179.174 176.870 -0.105 0.000 1.103 311 L CA 0.913 55.610 54.840 -0.239 0.000 0.769 311 L CB -0.527 41.371 42.059 -0.268 0.000 0.908 311 L HN 0.220 nan 8.230 nan 0.000 0.438 312 A N 0.942 123.717 122.820 -0.076 0.000 2.216 312 A HA -0.180 4.025 4.320 -0.193 0.000 0.214 312 A C 2.277 179.836 177.584 -0.042 0.000 1.160 312 A CA 1.267 53.281 52.037 -0.038 0.000 0.725 312 A CB -0.509 18.483 19.000 -0.014 0.000 0.784 312 A HN 0.546 nan 8.150 nan 0.000 0.472 313 K N -0.070 120.299 120.400 -0.052 0.000 2.286 313 K HA -0.186 4.018 4.320 -0.193 0.000 0.203 313 K C -0.048 176.518 176.600 -0.057 0.000 1.045 313 K CA 1.400 57.658 56.287 -0.049 0.000 0.935 313 K CB -0.292 32.180 32.500 -0.048 0.000 0.737 313 K HN 0.299 nan 8.250 nan 0.000 0.460 314 D N 2.017 122.382 120.400 -0.059 0.000 2.347 314 D HA 0.121 4.645 4.640 -0.193 0.000 0.235 314 D C -1.630 174.622 176.300 -0.081 0.000 1.149 314 D CA -2.803 51.152 54.000 -0.075 0.000 0.850 314 D CB 1.651 42.417 40.800 -0.057 0.000 1.061 314 D HN -0.039 nan 8.370 nan 0.000 0.487 315 P HA -0.155 nan 4.420 nan 0.000 0.219 315 P C 1.081 178.316 177.300 -0.108 0.000 1.146 315 P CA 0.880 63.923 63.100 -0.095 0.000 0.808 315 P CB 0.446 32.083 31.700 -0.105 0.000 0.779 316 R N -0.505 119.880 120.500 -0.193 0.000 2.075 316 R HA 0.019 4.243 4.340 -0.193 0.000 0.232 316 R C 2.597 178.920 176.300 0.037 0.000 1.126 316 R CA 1.054 56.995 56.100 -0.266 0.000 0.963 316 R CB -0.695 29.134 30.300 -0.785 0.000 0.858 316 R HN 0.246 nan 8.270 nan 0.000 0.435 317 I N 0.599 121.220 120.570 0.085 0.000 2.252 317 I HA -0.199 3.856 4.170 -0.193 0.000 0.245 317 I C 2.574 178.738 176.117 0.078 0.000 1.102 317 I CA 1.049 62.447 61.300 0.163 0.000 1.385 317 I CB -0.405 37.659 38.000 0.106 0.000 1.064 317 I HN 0.179 nan 8.210 nan 0.000 0.414 318 A N 0.911 123.743 122.820 0.021 0.000 1.933 318 A HA -0.143 4.062 4.320 -0.193 0.000 0.218 318 A C 2.561 180.143 177.584 -0.004 0.000 1.175 318 A CA 1.761 53.796 52.037 -0.003 0.000 0.628 318 A CB -0.732 18.256 19.000 -0.019 0.000 0.814 318 A HN 0.422 nan 8.150 nan 0.000 0.444 319 A N -0.784 122.040 122.820 0.008 0.000 1.883 319 A HA -0.126 4.078 4.320 -0.193 0.000 0.217 319 A C 2.320 179.927 177.584 0.038 0.000 1.186 319 A CA 2.425 54.471 52.037 0.014 0.000 0.624 319 A CB -1.448 17.564 19.000 0.020 0.000 0.822 319 A HN 0.428 nan 8.150 nan 0.000 0.444 320 T N -0.386 114.228 114.554 0.100 0.000 2.665 320 T HA -0.246 3.989 4.350 -0.193 0.000 0.268 320 T C 1.937 176.655 174.700 0.030 0.000 1.035 320 T CA 2.179 64.336 62.100 0.095 0.000 1.151 320 T CB -0.311 68.643 68.868 0.144 0.000 0.862 320 T HN 0.465 nan 8.240 nan 0.000 0.438 321 M N 1.251 120.855 119.600 0.007 0.000 2.175 321 M HA 0.035 4.399 4.480 -0.193 0.000 0.264 321 M C 2.082 178.314 176.300 -0.114 0.000 1.063 321 M CA 1.555 56.823 55.300 -0.054 0.000 1.119 321 M CB -0.466 32.076 32.600 -0.096 0.000 1.377 321 M HN 0.257 nan 8.290 nan 0.000 0.415 322 E N -0.375 119.773 120.200 -0.086 0.000 2.051 322 E HA -0.231 4.003 4.350 -0.193 0.000 0.192 322 E C 1.658 178.189 176.600 -0.116 0.000 0.991 322 E CA 1.454 57.793 56.400 -0.103 0.000 0.799 322 E CB -0.090 29.569 29.700 -0.069 0.000 0.748 322 E HN 0.559 nan 8.360 nan 0.000 0.449 323 N N 0.256 118.909 118.700 -0.078 0.000 2.166 323 N HA -0.137 4.488 4.740 -0.193 0.000 0.186 323 N C 1.605 177.052 175.510 -0.105 0.000 1.019 323 N CA 1.191 54.197 53.050 -0.074 0.000 0.856 323 N CB -0.268 38.199 38.487 -0.033 0.000 0.993 323 N HN 0.232 nan 8.380 nan 0.000 0.426 324 A N 1.190 123.944 122.820 -0.111 0.000 1.898 324 A HA -0.131 4.073 4.320 -0.193 0.000 0.216 324 A C 2.134 179.439 177.584 -0.464 0.000 1.181 324 A CA 1.109 53.053 52.037 -0.155 0.000 0.620 324 A CB -0.540 18.456 19.000 -0.008 0.000 0.819 324 A HN 0.306 nan 8.150 nan 0.000 0.442 325 Q N -0.388 119.067 119.800 -0.575 0.000 2.170 325 Q HA -0.127 4.098 4.340 -0.193 0.000 0.203 325 Q C 1.636 177.370 176.000 -0.442 0.000 0.976 325 Q CA 1.535 56.873 55.803 -0.776 0.000 0.858 325 Q CB -0.132 28.322 28.738 -0.474 0.000 0.907 325 Q HN 0.614 nan 8.270 nan 0.000 0.433 326 K N -0.140 120.098 120.400 -0.270 0.000 2.426 326 K HA 0.067 4.271 4.320 -0.193 0.000 0.193 326 K C 0.927 177.443 176.600 -0.140 0.000 1.028 326 K CA 0.272 56.458 56.287 -0.168 0.000 1.047 326 K CB 0.472 32.902 32.500 -0.117 0.000 0.821 326 K HN 0.131 nan 8.250 nan 0.000 0.513 327 G N 0.767 109.472 108.800 -0.159 0.000 2.574 327 G HA2 0.193 4.038 3.960 -0.193 0.000 0.248 327 G HA3 0.193 4.038 3.960 -0.193 0.000 0.248 327 G C -0.642 174.224 174.900 -0.057 0.000 1.422 327 G CA -0.342 44.699 45.100 -0.099 0.000 1.051 327 G HN -0.050 nan 8.290 nan 0.000 0.560 328 E N 0.069 120.279 120.200 0.016 0.000 2.241 328 E HA 0.255 4.489 4.350 -0.193 0.000 0.263 328 E C -0.210 176.544 176.600 0.256 0.000 0.882 328 E CA -0.707 55.762 56.400 0.115 0.000 0.769 328 E CB 1.967 31.754 29.700 0.144 0.000 1.185 328 E HN 0.185 nan 8.360 nan 0.000 0.415 329 I N 2.602 123.295 120.570 0.205 0.000 2.919 329 I HA -0.160 3.895 4.170 -0.193 0.000 0.303 329 I C 1.010 177.347 176.117 0.366 0.000 1.221 329 I CA 0.160 61.598 61.300 0.230 0.000 1.444 329 I CB -0.112 37.927 38.000 0.064 0.000 1.331 329 I HN 0.590 nan 8.210 nan 0.000 0.572 330 M N 10.343 130.209 119.600 0.443 0.000 2.303 330 M HA 0.188 4.553 4.480 -0.193 0.000 0.350 330 M C -2.293 174.119 176.300 0.187 0.000 1.518 330 M CA -0.821 54.632 55.300 0.254 0.000 1.070 330 M CB 0.022 32.734 32.600 0.186 0.000 1.910 330 M HN 0.186 nan 8.290 nan 0.000 0.458 331 P HA 0.092 nan 4.420 nan 0.000 0.268 331 P C -0.885 176.316 177.300 -0.165 0.000 1.205 331 P CA 0.256 63.197 63.100 -0.265 0.000 0.771 331 P CB 0.102 31.385 31.700 -0.695 0.000 0.858 332 N N 2.429 121.109 118.700 -0.034 0.000 2.327 332 N HA 0.125 4.750 4.740 -0.193 0.000 0.231 332 N C 0.158 175.668 175.510 0.001 0.000 1.130 332 N CA -0.374 52.690 53.050 0.023 0.000 0.845 332 N CB -0.319 38.293 38.487 0.209 0.000 1.073 332 N HN 0.343 nan 8.380 nan 0.000 0.496 333 I N -4.030 116.446 120.570 -0.157 0.000 2.648 333 I HA 0.490 4.544 4.170 -0.193 0.000 0.304 333 I C -1.921 174.092 176.117 -0.173 0.000 1.009 333 I CA -2.757 58.447 61.300 -0.159 0.000 1.114 333 I CB 1.864 39.655 38.000 -0.348 0.000 1.293 333 I HN -0.270 nan 8.210 nan 0.000 0.449 334 P HA -0.059 nan 4.420 nan 0.000 0.229 334 P C 0.978 178.235 177.300 -0.071 0.000 1.160 334 P CA 1.026 64.091 63.100 -0.059 0.000 0.777 334 P CB 0.214 31.905 31.700 -0.015 0.000 0.814 335 Q N -1.157 118.541 119.800 -0.171 0.000 2.439 335 Q HA -0.048 4.176 4.340 -0.193 0.000 0.211 335 Q C 2.076 178.101 176.000 0.041 0.000 0.978 335 Q CA 1.077 56.811 55.803 -0.115 0.000 0.897 335 Q CB -0.747 27.771 28.738 -0.367 0.000 0.956 335 Q HN 0.146 nan 8.270 nan 0.000 0.483 336 M N -0.170 119.383 119.600 -0.079 0.000 2.267 336 M HA -0.137 4.227 4.480 -0.193 0.000 0.263 336 M C 2.048 178.319 176.300 -0.048 0.000 1.063 336 M CA 1.731 56.957 55.300 -0.122 0.000 1.090 336 M CB -1.088 31.335 32.600 -0.295 0.000 1.392 336 M HN 0.361 nan 8.290 nan 0.000 0.422 337 S N 0.136 115.898 115.700 0.103 0.000 2.402 337 S HA -0.042 4.312 4.470 -0.193 0.000 0.229 337 S C 2.085 176.827 174.600 0.237 0.000 1.021 337 S CA 1.095 59.437 58.200 0.236 0.000 0.974 337 S CB -0.544 62.759 63.200 0.172 0.000 0.800 337 S HN 0.427 nan 8.310 nan 0.000 0.484 338 A N 1.297 124.231 122.820 0.189 0.000 1.898 338 A HA 0.093 4.298 4.320 -0.193 0.000 0.216 338 A C 1.937 179.648 177.584 0.212 0.000 1.181 338 A CA 1.303 53.464 52.037 0.208 0.000 0.620 338 A CB -1.148 17.965 19.000 0.189 0.000 0.819 338 A HN 0.600 nan 8.150 nan 0.000 0.442 339 F N -0.569 119.372 119.950 -0.015 0.000 2.065 339 F HA -0.252 4.158 4.527 -0.195 0.000 0.298 339 F C 2.089 177.831 175.800 -0.097 0.000 1.112 339 F CA 2.085 59.962 58.000 -0.204 0.000 1.212 339 F CB -0.488 38.216 39.000 -0.493 0.000 0.975 339 F HN 0.426 nan 8.300 nan 0.000 0.476 340 W N -1.254 120.108 121.300 0.102 0.000 2.355 340 W HA -0.213 4.329 4.660 -0.197 0.000 0.309 340 W C 2.510 179.008 176.519 -0.035 0.000 1.206 340 W CA 1.107 58.449 57.345 -0.005 0.000 1.284 340 W CB -1.093 28.430 29.460 0.105 0.000 1.145 340 W HN 0.197 nan 8.180 nan 0.000 0.502 341 Y N 1.342 121.755 120.300 0.188 0.000 2.128 341 Y HA -0.318 4.118 4.550 -0.189 0.000 0.284 341 Y C 2.370 178.280 175.900 0.018 0.000 1.154 341 Y CA 2.515 60.670 58.100 0.091 0.000 1.149 341 Y CB -0.678 37.828 38.460 0.077 0.000 0.976 341 Y HN -0.086 nan 8.280 nan 0.000 0.505 342 A N -0.751 122.042 122.820 -0.045 0.000 1.897 342 A HA -0.075 4.129 4.320 -0.193 0.000 0.215 342 A C 2.246 179.676 177.584 -0.255 0.000 1.181 342 A CA 1.604 53.529 52.037 -0.187 0.000 0.620 342 A CB -1.165 17.811 19.000 -0.040 0.000 0.821 342 A HN 0.349 nan 8.150 nan 0.000 0.443 343 V N 0.010 119.726 119.914 -0.331 0.000 2.427 343 V HA -0.215 3.789 4.120 -0.193 0.000 0.248 343 V C 2.594 178.615 176.094 -0.122 0.000 1.051 343 V CA 2.167 64.291 62.300 -0.293 0.000 1.048 343 V CB -0.824 30.657 31.823 -0.570 0.000 0.666 343 V HN 0.654 nan 8.190 nan 0.000 0.456 344 R N 0.127 120.573 120.500 -0.091 0.000 2.091 344 R HA -0.178 4.047 4.340 -0.193 0.000 0.238 344 R C 2.337 178.577 176.300 -0.100 0.000 1.136 344 R CA 2.281 58.358 56.100 -0.037 0.000 0.959 344 R CB -0.535 29.758 30.300 -0.012 0.000 0.856 344 R HN 0.522 nan 8.270 nan 0.000 0.437 345 T N 0.223 114.647 114.554 -0.217 0.000 2.777 345 T HA -0.053 4.182 4.350 -0.193 0.000 0.266 345 T C 1.780 176.403 174.700 -0.129 0.000 1.040 345 T CA 1.196 63.167 62.100 -0.216 0.000 1.141 345 T CB -0.299 68.346 68.868 -0.372 0.000 0.868 345 T HN 0.458 nan 8.240 nan 0.000 0.444 346 A N 1.131 123.880 122.820 -0.119 0.000 1.877 346 A HA -0.060 4.145 4.320 -0.193 0.000 0.216 346 A C 2.580 180.142 177.584 -0.037 0.000 1.186 346 A CA 1.472 53.468 52.037 -0.069 0.000 0.620 346 A CB -1.059 17.905 19.000 -0.059 0.000 0.822 346 A HN 0.348 nan 8.150 nan 0.000 0.443 347 V N 0.155 120.059 119.914 -0.017 0.000 2.343 347 V HA -0.265 3.740 4.120 -0.193 0.000 0.247 347 V C 2.419 178.505 176.094 -0.013 0.000 1.051 347 V CA 1.982 64.285 62.300 0.005 0.000 1.036 347 V CB -0.721 31.135 31.823 0.054 0.000 0.654 347 V HN 0.559 nan 8.190 nan 0.000 0.451 348 I N 0.511 121.067 120.570 -0.023 0.000 2.179 348 I HA -0.226 3.828 4.170 -0.193 0.000 0.242 348 I C 2.384 178.481 176.117 -0.032 0.000 1.088 348 I CA 1.516 62.798 61.300 -0.029 0.000 1.357 348 I CB -0.449 37.530 38.000 -0.035 0.000 1.051 348 I HN 0.360 nan 8.210 nan 0.000 0.409 349 N N 1.041 119.719 118.700 -0.037 0.000 2.142 349 N HA -0.107 4.517 4.740 -0.193 0.000 0.186 349 N C 1.851 177.345 175.510 -0.027 0.000 1.023 349 N CA 1.567 54.598 53.050 -0.032 0.000 0.852 349 N CB -0.416 38.050 38.487 -0.035 0.000 0.998 349 N HN 0.342 nan 8.380 nan 0.000 0.424 350 A N 0.733 123.537 122.820 -0.027 0.000 1.898 350 A HA 0.100 4.304 4.320 -0.193 0.000 0.216 350 A C 2.274 179.841 177.584 -0.029 0.000 1.181 350 A CA 1.750 53.772 52.037 -0.025 0.000 0.620 350 A CB -0.754 18.233 19.000 -0.022 0.000 0.819 350 A HN 0.298 nan 8.150 nan 0.000 0.442 351 A N 0.085 122.887 122.820 -0.030 0.000 2.015 351 A HA -0.005 4.200 4.320 -0.193 0.000 0.219 351 A C 2.336 179.899 177.584 -0.035 0.000 1.163 351 A CA 2.004 54.020 52.037 -0.036 0.000 0.646 351 A CB -0.622 18.355 19.000 -0.038 0.000 0.806 351 A HN 0.963 nan 8.150 nan 0.000 0.448 352 S N -2.318 113.364 115.700 -0.031 0.000 2.548 352 S HA 0.387 4.741 4.470 -0.193 0.000 0.215 352 S C 1.375 175.959 174.600 -0.026 0.000 0.976 352 S CA 1.044 59.227 58.200 -0.028 0.000 0.908 352 S CB -0.131 63.054 63.200 -0.025 0.000 0.781 352 S HN 1.870 nan 8.310 nan 0.000 0.519 353 G N 1.872 110.657 108.800 -0.025 0.000 2.143 353 G HA2 -0.297 3.547 3.960 -0.193 0.000 0.248 353 G HA3 -0.297 3.547 3.960 -0.193 0.000 0.248 353 G C 0.827 175.716 174.900 -0.018 0.000 0.991 353 G CA 0.349 45.435 45.100 -0.022 0.000 0.689 353 G HN 0.541 nan 8.290 nan 0.000 0.522 354 R N -0.500 119.989 120.500 -0.018 0.000 2.115 354 R HA 0.083 4.308 4.340 -0.193 0.000 0.230 354 R C 1.243 177.535 176.300 -0.013 0.000 1.111 354 R CA 1.349 57.440 56.100 -0.015 0.000 0.976 354 R CB 0.040 30.331 30.300 -0.015 0.000 0.870 354 R HN 0.599 nan 8.270 nan 0.000 0.445 355 Q N -0.437 119.353 119.800 -0.015 0.000 2.456 355 Q HA 0.220 4.445 4.340 -0.193 0.000 0.283 355 Q C -0.727 175.265 176.000 -0.014 0.000 1.084 355 Q CA -0.710 55.086 55.803 -0.013 0.000 0.801 355 Q CB 2.348 31.077 28.738 -0.014 0.000 1.434 355 Q HN 0.072 nan 8.270 nan 0.000 0.419 356 T N -2.552 111.996 114.554 -0.010 0.000 2.766 356 T HA 0.146 4.380 4.350 -0.193 0.000 0.295 356 T C 1.259 175.953 174.700 -0.010 0.000 1.024 356 T CA -0.611 61.483 62.100 -0.010 0.000 1.018 356 T CB 0.531 69.396 68.868 -0.005 0.000 1.002 356 T HN 0.317 nan 8.240 nan 0.000 0.532 357 V N 1.168 121.076 119.914 -0.010 0.000 2.343 357 V HA -0.125 3.880 4.120 -0.193 0.000 0.247 357 V C 2.472 178.563 176.094 -0.005 0.000 1.051 357 V CA 2.068 64.362 62.300 -0.010 0.000 1.036 357 V CB -0.848 30.969 31.823 -0.010 0.000 0.654 357 V HN 0.860 nan 8.190 nan 0.000 0.451 358 D N -0.441 119.958 120.400 -0.001 0.000 2.117 358 D HA -0.118 4.406 4.640 -0.193 0.000 0.198 358 D C 2.321 178.622 176.300 0.001 0.000 0.982 358 D CA 0.942 54.943 54.000 0.002 0.000 0.828 358 D CB -0.162 40.641 40.800 0.005 0.000 0.967 358 D HN 0.339 nan 8.370 nan 0.000 0.464 359 E N 0.509 120.709 120.200 -0.000 0.000 2.107 359 E HA -0.027 4.207 4.350 -0.193 0.000 0.191 359 E C 2.054 178.652 176.600 -0.004 0.000 0.982 359 E CA 0.682 57.082 56.400 -0.000 0.000 0.809 359 E CB -0.344 29.356 29.700 -0.000 0.000 0.756 359 E HN 0.201 nan 8.360 nan 0.000 0.459 360 A N 1.045 123.860 122.820 -0.009 0.000 1.908 360 A HA -0.147 4.057 4.320 -0.193 0.000 0.218 360 A C 2.362 179.936 177.584 -0.017 0.000 1.181 360 A CA 1.198 53.225 52.037 -0.017 0.000 0.627 360 A CB -0.652 18.335 19.000 -0.020 0.000 0.818 360 A HN 0.199 nan 8.150 nan 0.000 0.445 361 L N -0.939 120.279 121.223 -0.009 0.000 2.095 361 L HA -0.122 4.103 4.340 -0.193 0.000 0.204 361 L C 2.592 179.460 176.870 -0.003 0.000 1.080 361 L CA 1.571 56.408 54.840 -0.005 0.000 0.759 361 L CB -0.425 41.637 42.059 0.004 0.000 0.914 361 L HN 0.477 nan 8.230 nan 0.000 0.439 362 K N 0.508 120.908 120.400 0.001 0.000 2.044 362 K HA -0.260 3.945 4.320 -0.193 0.000 0.210 362 K C 1.630 178.234 176.600 0.008 0.000 1.049 362 K CA 2.227 58.518 56.287 0.006 0.000 0.927 362 K CB -0.069 32.436 32.500 0.009 0.000 0.713 362 K HN 0.214 nan 8.250 nan 0.000 0.443 363 D N 0.177 120.580 120.400 0.005 0.000 2.149 363 D HA -0.149 4.375 4.640 -0.193 0.000 0.198 363 D C 1.776 178.081 176.300 0.008 0.000 0.990 363 D CA 1.409 55.415 54.000 0.010 0.000 0.839 363 D CB -0.267 40.536 40.800 0.005 0.000 0.948 363 D HN 0.413 nan 8.370 nan 0.000 0.460 364 A N 0.620 123.432 122.820 -0.014 0.000 1.873 364 A HA -0.238 3.967 4.320 -0.193 0.000 0.215 364 A C 2.179 179.754 177.584 -0.015 0.000 1.186 364 A CA 1.963 53.980 52.037 -0.035 0.000 0.616 364 A CB -0.771 18.186 19.000 -0.072 0.000 0.823 364 A HN 0.175 nan 8.150 nan 0.000 0.442 365 Q N -0.301 119.494 119.800 -0.009 0.000 2.045 365 Q HA -0.168 4.056 4.340 -0.193 0.000 0.206 365 Q C 2.034 178.050 176.000 0.028 0.000 0.991 365 Q CA 2.894 58.698 55.803 0.002 0.000 0.851 365 Q CB -0.998 27.741 28.738 0.002 0.000 0.911 365 Q HN 0.558 nan 8.270 nan 0.000 0.418 366 T N 0.098 114.672 114.554 0.033 0.000 2.684 366 T HA -0.210 4.024 4.350 -0.193 0.000 0.267 366 T C 1.710 176.447 174.700 0.062 0.000 1.036 366 T CA 1.633 63.761 62.100 0.047 0.000 1.148 366 T CB -0.341 68.551 68.868 0.040 0.000 0.863 366 T HN 0.374 nan 8.240 nan 0.000 0.436 367 R N 0.444 120.984 120.500 0.067 0.000 2.092 367 R HA 0.044 4.268 4.340 -0.193 0.000 0.231 367 R C 2.295 178.659 176.300 0.107 0.000 1.119 367 R CA 1.211 57.369 56.100 0.097 0.000 0.970 367 R CB -0.371 30.010 30.300 0.134 0.000 0.864 367 R HN 0.400 nan 8.270 nan 0.000 0.440 368 I N 0.038 120.664 120.570 0.094 0.000 2.353 368 I HA -0.182 3.873 4.170 -0.193 0.000 0.248 368 I C 1.825 178.033 176.117 0.151 0.000 1.119 368 I CA 1.649 63.022 61.300 0.123 0.000 1.417 368 I CB -0.163 37.880 38.000 0.072 0.000 1.078 368 I HN 0.336 nan 8.210 nan 0.000 0.421 369 T N -1.257 113.370 114.554 0.122 0.000 3.086 369 T HA 0.113 4.348 4.350 -0.193 0.000 0.250 369 T C 0.646 175.416 174.700 0.117 0.000 1.074 369 T CA -0.604 61.578 62.100 0.137 0.000 0.988 369 T CB -0.483 68.454 68.868 0.115 0.000 0.988 369 T HN 0.298 nan 8.240 nan 0.000 0.530 370 K N 1.357 121.818 120.400 0.101 0.000 2.380 370 K HA 0.411 4.615 4.320 -0.193 0.000 0.267 370 K C 0.743 177.395 176.600 0.087 0.000 0.990 370 K CA -0.444 55.893 56.287 0.084 0.000 0.946 370 K CB -0.036 32.507 32.500 0.072 0.000 0.937 370 K HN 0.095 nan 8.250 nan 0.000 0.491 371 G N 1.212 110.055 108.800 0.072 0.000 2.321 371 G HA2 0.200 4.045 3.960 -0.193 0.000 0.237 371 G HA3 0.200 4.045 3.960 -0.193 0.000 0.237 371 G C -0.276 174.664 174.900 0.067 0.000 1.282 371 G CA 0.075 45.216 45.100 0.068 0.000 0.886 371 G HN 0.829 nan 8.290 nan 0.000 0.528 372 S N 0.375 116.119 115.700 0.073 0.000 3.341 372 S HA 0.649 5.003 4.470 -0.193 0.000 0.326 372 S C -0.059 174.578 174.600 0.062 0.000 1.178 372 S CA -0.672 57.567 58.200 0.066 0.000 1.002 372 S CB 0.773 64.019 63.200 0.077 0.000 1.385 372 S HN 0.618 nan 8.310 nan 0.000 0.710 373 S N 0.422 116.158 115.700 0.059 0.000 2.565 373 S HA 0.608 4.962 4.470 -0.193 0.000 0.276 373 S C -0.752 173.899 174.600 0.085 0.000 1.326 373 S CA -0.500 57.727 58.200 0.044 0.000 1.045 373 S CB 0.734 63.952 63.200 0.030 0.000 0.918 373 S HN 0.603 nan 8.310 nan 0.000 0.505 374 V N 5.826 125.779 119.914 0.065 0.000 2.482 374 V HA 0.374 4.378 4.120 -0.193 0.000 0.295 374 V C -2.060 174.084 176.094 0.084 0.000 1.026 374 V CA -1.909 60.460 62.300 0.115 0.000 0.856 374 V CB 1.519 33.362 31.823 0.032 0.000 1.001 374 V HN 0.671 nan 8.190 nan 0.000 0.424 375 P HA 0.143 nan 4.420 nan 0.000 0.272 375 P C -0.036 177.354 177.300 0.149 0.000 1.254 375 P CA 0.214 63.450 63.100 0.226 0.000 0.795 375 P CB 0.882 32.708 31.700 0.209 0.000 1.022 376 T N -0.566 114.091 114.554 0.171 0.000 2.893 376 T HA 0.251 4.485 4.350 -0.193 0.000 0.279 376 T C 0.530 175.303 174.700 0.122 0.000 0.991 376 T CA -0.149 62.020 62.100 0.116 0.000 0.950 376 T CB -0.517 68.409 68.868 0.097 0.000 1.223 376 T HN 0.597 nan 8.240 nan 0.000 0.585 377 N N -0.292 118.458 118.700 0.084 0.000 2.747 377 N HA -0.142 4.482 4.740 -0.193 0.000 0.249 377 N C -0.816 174.756 175.510 0.103 0.000 1.107 377 N CA 0.396 53.493 53.050 0.078 0.000 0.707 377 N CB -1.591 36.935 38.487 0.065 0.000 1.054 377 N HN 0.486 nan 8.380 nan 0.000 0.555 378 L N 1.321 122.609 121.223 0.109 0.000 2.416 378 L HA 0.361 4.586 4.340 -0.193 0.000 0.272 378 L C 0.527 177.442 176.870 0.076 0.000 1.161 378 L CA 0.342 55.262 54.840 0.133 0.000 0.845 378 L CB 0.502 42.608 42.059 0.078 0.000 1.119 378 L HN 0.301 nan 8.230 nan 0.000 0.464 379 E N 3.233 123.471 120.200 0.064 0.000 2.372 379 E HA 0.409 4.644 4.350 -0.193 0.000 0.279 379 E C -1.693 174.878 176.600 -0.049 0.000 0.946 379 E CA -1.079 55.325 56.400 0.007 0.000 0.769 379 E CB 1.413 31.113 29.700 0.000 0.000 1.230 379 E HN 0.294 nan 8.360 nan 0.000 0.442 380 V N 2.970 122.802 119.914 -0.137 0.000 2.455 380 V HA 0.038 4.043 4.120 -0.193 0.000 0.273 380 V C 1.281 177.248 176.094 -0.211 0.000 1.045 380 V CA 0.237 62.365 62.300 -0.285 0.000 0.976 380 V CB 0.938 32.326 31.823 -0.725 0.000 0.993 380 V HN 0.706 nan 8.190 nan 0.000 0.475 381 V N 2.861 122.665 119.914 -0.183 0.000 2.685 381 V HA 0.615 4.619 4.120 -0.193 0.000 0.244 381 V C 0.712 176.713 176.094 -0.155 0.000 1.054 381 V CA 1.053 63.264 62.300 -0.148 0.000 1.076 381 V CB 0.113 31.848 31.823 -0.147 0.000 0.725 381 V HN 0.918 nan 8.190 nan 0.000 0.467 382 A N -0.701 122.015 122.820 -0.174 0.000 2.606 382 A HA 0.970 5.174 4.320 -0.193 0.000 0.293 382 A C -0.679 176.814 177.584 -0.152 0.000 1.082 382 A CA -0.174 51.777 52.037 -0.143 0.000 0.685 382 A CB 1.490 20.409 19.000 -0.136 0.000 1.284 382 A HN 1.650 nan 8.150 nan 0.000 0.408 383 A N -0.063 122.708 122.820 -0.082 0.000 2.556 383 A HA 0.981 5.185 4.320 -0.193 0.000 0.294 383 A C -0.066 177.517 177.584 -0.002 0.000 1.091 383 A CA 0.128 52.143 52.037 -0.037 0.000 0.704 383 A CB 1.326 20.375 19.000 0.082 0.000 1.300 383 A HN 2.250 nan 8.150 nan 0.000 0.406 384 T N -2.316 112.240 114.554 0.004 0.000 2.773 384 T HA 0.729 4.963 4.350 -0.193 0.000 0.278 384 T C -2.449 172.276 174.700 0.041 0.000 1.011 384 T CA -1.452 60.655 62.100 0.012 0.000 1.014 384 T CB 1.222 70.082 68.868 -0.014 0.000 1.293 384 T HN 0.221 nan 8.240 nan 0.000 0.554 385 P HA 0.142 nan 4.420 nan 0.000 0.242 385 P C 0.903 178.238 177.300 0.057 0.000 1.197 385 P CA 0.622 63.755 63.100 0.055 0.000 0.765 385 P CB -0.118 31.605 31.700 0.039 0.000 0.936 386 T N -5.014 109.555 114.554 0.026 0.000 3.144 386 T HA 0.331 4.566 4.350 -0.193 0.000 0.290 386 T C 0.213 174.888 174.700 -0.041 0.000 0.966 386 T CA -0.084 62.023 62.100 0.011 0.000 0.907 386 T CB -0.402 68.471 68.868 0.008 0.000 1.152 386 T HN 0.118 nan 8.240 nan 0.000 0.532 387 S N 0.693 116.362 115.700 -0.053 0.000 2.565 387 S HA 0.779 5.133 4.470 -0.193 0.000 0.269 387 S C -1.766 172.768 174.600 -0.110 0.000 1.153 387 S CA -0.969 57.167 58.200 -0.107 0.000 0.835 387 S CB 1.541 64.680 63.200 -0.101 0.000 1.122 387 S HN 0.325 nan 8.310 nan 0.000 0.462 388 L N 1.652 122.778 121.223 -0.162 0.000 2.431 388 L HA 0.632 4.857 4.340 -0.193 0.000 0.266 388 L C -1.219 175.554 176.870 -0.161 0.000 0.978 388 L CA -0.765 53.967 54.840 -0.179 0.000 0.822 388 L CB 2.044 43.972 42.059 -0.217 0.000 1.310 388 L HN 0.724 nan 8.230 nan 0.000 0.409 389 L N 4.580 125.707 121.223 -0.160 0.000 2.296 389 L HA 0.659 4.884 4.340 -0.193 0.000 0.286 389 L C -0.513 176.282 176.870 -0.125 0.000 1.023 389 L CA -0.469 54.293 54.840 -0.129 0.000 0.812 389 L CB 1.378 43.355 42.059 -0.136 0.000 1.223 389 L HN 0.558 nan 8.230 nan 0.000 0.421 390 I N 1.395 121.932 120.570 -0.056 0.000 2.957 390 I HA 0.849 4.903 4.170 -0.193 0.000 0.310 390 I C -0.473 175.622 176.117 -0.037 0.000 1.063 390 I CA -0.446 60.849 61.300 -0.009 0.000 1.033 390 I CB 2.273 40.340 38.000 0.111 0.000 1.230 390 I HN 0.583 nan 8.210 nan 0.000 0.447 391 S N 1.741 117.421 115.700 -0.033 0.000 2.638 391 S HA 0.847 5.202 4.470 -0.193 0.000 0.274 391 S C -1.642 172.961 174.600 0.005 0.000 1.157 391 S CA -0.660 57.387 58.200 -0.254 0.000 0.826 391 S CB 1.561 64.590 63.200 -0.286 0.000 1.139 391 S HN 1.076 nan 8.310 nan 0.000 0.474 392 W N -0.059 121.188 121.300 -0.088 0.000 3.074 392 W HA 0.708 5.237 4.660 -0.219 0.000 0.332 392 W C -1.323 175.181 176.519 -0.026 0.000 1.253 392 W CA -0.756 56.541 57.345 -0.080 0.000 1.180 392 W CB -0.107 29.264 29.460 -0.149 0.000 1.445 392 W HN 0.756 nan 8.180 nan 0.000 0.573 393 D N 0.671 121.203 120.400 0.221 0.000 2.414 393 D HA 0.386 4.910 4.640 -0.193 0.000 0.242 393 D C 0.712 177.150 176.300 0.230 0.000 1.129 393 D CA 0.438 54.547 54.000 0.181 0.000 0.885 393 D CB 1.730 42.609 40.800 0.132 0.000 1.198 393 D HN 0.683 nan 8.370 nan 0.000 0.437 394 A N 2.660 125.580 122.820 0.168 0.000 2.379 394 A HA 0.110 4.315 4.320 -0.193 0.000 0.236 394 A C 1.921 179.527 177.584 0.037 0.000 1.272 394 A CA -0.154 51.962 52.037 0.133 0.000 0.886 394 A CB -0.168 18.861 19.000 0.048 0.000 0.962 394 A HN 0.513 nan 8.150 nan 0.000 0.504 395 S N -0.840 114.832 115.700 -0.047 0.000 2.400 395 S HA -0.163 4.192 4.470 -0.193 0.000 0.232 395 S C 0.961 175.393 174.600 -0.280 0.000 1.025 395 S CA 1.327 59.379 58.200 -0.246 0.000 0.993 395 S CB -0.439 62.507 63.200 -0.423 0.000 0.808 395 S HN 0.785 nan 8.310 nan 0.000 0.478 396 Y N 1.383 121.741 120.300 0.097 0.000 2.532 396 Y HA 0.118 4.551 4.550 -0.195 0.000 0.283 396 Y C 2.265 178.240 175.900 0.125 0.000 1.181 396 Y CA -0.115 58.031 58.100 0.077 0.000 1.256 396 Y CB -0.127 38.355 38.460 0.038 0.000 1.112 396 Y HN 0.316 nan 8.280 nan 0.000 0.521 397 S N -0.582 115.275 115.700 0.262 0.000 2.374 397 S HA -0.281 4.074 4.470 -0.193 0.000 0.227 397 S C 2.204 176.931 174.600 0.212 0.000 1.037 397 S CA 1.653 60.007 58.200 0.257 0.000 1.024 397 S CB -0.865 62.456 63.200 0.201 0.000 0.861 397 S HN 0.514 nan 8.310 nan 0.000 0.456 398 S N 1.066 116.870 115.700 0.172 0.000 2.447 398 S HA 0.060 4.414 4.470 -0.193 0.000 0.233 398 S C 1.698 176.435 174.600 0.227 0.000 1.006 398 S CA 0.925 59.221 58.200 0.160 0.000 0.957 398 S CB -0.652 62.602 63.200 0.090 0.000 0.773 398 S HN 0.492 nan 8.310 nan 0.000 0.507 399 S N 0.406 116.262 115.700 0.260 0.000 2.548 399 S HA 0.329 4.683 4.470 -0.193 0.000 0.215 399 S C 0.196 175.015 174.600 0.365 0.000 0.976 399 S CA -0.239 58.147 58.200 0.310 0.000 0.908 399 S CB 0.311 63.625 63.200 0.190 0.000 0.781 399 S HN 0.374 nan 8.310 nan 0.000 0.519 400 V N 1.678 121.726 119.914 0.223 0.000 2.398 400 V HA 0.323 4.328 4.120 -0.193 0.000 0.286 400 V C 1.127 177.013 176.094 -0.346 0.000 1.026 400 V CA -0.274 61.970 62.300 -0.095 0.000 0.868 400 V CB 1.648 33.323 31.823 -0.246 0.000 0.982 400 V HN 0.281 nan 8.190 nan 0.000 0.443 401 S N 4.271 119.482 115.700 -0.814 0.000 2.357 401 S HA 0.052 4.406 4.470 -0.193 0.000 0.221 401 S C 0.244 174.669 174.600 -0.290 0.000 1.031 401 S CA 1.285 58.892 58.200 -0.988 0.000 0.982 401 S CB 0.059 62.605 63.200 -1.091 0.000 0.853 401 S HN 0.851 nan 8.310 nan 0.000 0.458 402 Y N -2.038 118.015 120.300 -0.412 0.000 2.624 402 Y HA 0.663 5.096 4.550 -0.194 0.000 0.334 402 Y C -1.880 173.839 175.900 -0.303 0.000 1.155 402 Y CA -1.971 55.976 58.100 -0.255 0.000 1.046 402 Y CB 0.346 38.697 38.460 -0.182 0.000 1.316 402 Y HN -0.041 nan 8.280 nan 0.000 0.457 403 Y N 1.446 121.838 120.300 0.154 0.000 2.360 403 Y HA 0.602 5.043 4.550 -0.181 0.000 0.337 403 Y C 0.124 176.077 175.900 0.088 0.000 1.039 403 Y CA -0.820 57.283 58.100 0.005 0.000 1.109 403 Y CB 1.799 40.163 38.460 -0.160 0.000 1.201 403 Y HN 0.626 nan 8.280 nan 0.000 0.458 404 R N 3.678 124.314 120.500 0.225 0.000 2.255 404 R HA 0.613 4.837 4.340 -0.193 0.000 0.326 404 R C -1.616 174.694 176.300 0.016 0.000 0.986 404 R CA -0.387 55.800 56.100 0.144 0.000 0.847 404 R CB 0.339 30.756 30.300 0.195 0.000 1.111 404 R HN 0.750 nan 8.270 nan 0.000 0.452 405 I N 3.864 124.271 120.570 -0.272 0.000 2.354 405 I HA 0.275 4.330 4.170 -0.193 0.000 0.292 405 I C 0.123 176.100 176.117 -0.234 0.000 0.989 405 I CA -0.388 60.686 61.300 -0.376 0.000 1.188 405 I CB 2.119 39.663 38.000 -0.759 0.000 1.342 405 I HN 0.667 nan 8.210 nan 0.000 0.457 406 T N 2.985 117.535 114.554 -0.007 0.000 2.908 406 T HA 0.790 5.024 4.350 -0.193 0.000 0.290 406 T C -0.912 173.901 174.700 0.188 0.000 1.034 406 T CA -0.692 61.445 62.100 0.062 0.000 1.010 406 T CB 1.753 70.674 68.868 0.089 0.000 1.068 406 T HN 0.519 nan 8.240 nan 0.000 0.481 407 Y N -1.237 119.101 120.300 0.063 0.000 2.558 407 Y HA 0.821 5.261 4.550 -0.184 0.000 0.333 407 Y C -0.548 175.442 175.900 0.149 0.000 1.125 407 Y CA -1.089 57.068 58.100 0.095 0.000 1.039 407 Y CB 1.147 39.644 38.460 0.060 0.000 1.331 407 Y HN 1.165 nan 8.280 nan 0.000 0.456 408 G N 1.235 110.232 108.800 0.328 0.000 2.547 408 G HA2 0.458 4.302 3.960 -0.193 0.000 0.291 408 G HA3 0.458 4.302 3.960 -0.193 0.000 0.291 408 G C -1.802 173.314 174.900 0.361 0.000 1.471 408 G CA -1.217 44.053 45.100 0.284 0.000 0.798 408 G HN 0.752 nan 8.290 nan 0.000 0.504 409 E N 0.557 120.855 120.200 0.163 0.000 2.413 409 E HA 0.236 4.471 4.350 -0.193 0.000 0.263 409 E C 0.044 176.629 176.600 -0.024 0.000 1.015 409 E CA -0.143 56.189 56.400 -0.112 0.000 0.916 409 E CB 0.126 29.685 29.700 -0.235 0.000 0.947 409 E HN 0.259 nan 8.360 nan 0.000 0.440 410 T N 1.837 116.362 114.554 -0.048 0.000 2.888 410 T HA 0.356 4.590 4.350 -0.193 0.000 0.301 410 T C 1.298 175.986 174.700 -0.020 0.000 1.001 410 T CA 0.735 62.831 62.100 -0.007 0.000 1.147 410 T CB 0.414 69.278 68.868 -0.006 0.000 0.931 410 T HN 0.692 nan 8.240 nan 0.000 0.541 411 G N 2.535 111.334 108.800 -0.002 0.000 2.234 411 G HA2 -0.191 3.653 3.960 -0.193 0.000 0.260 411 G HA3 -0.191 3.653 3.960 -0.193 0.000 0.260 411 G C 0.501 175.399 174.900 -0.004 0.000 0.987 411 G CA -0.025 45.072 45.100 -0.004 0.000 0.625 411 G HN 1.132 nan 8.290 nan 0.000 0.532 412 G N -0.963 107.834 108.800 -0.004 0.000 2.477 412 G HA2 0.530 4.374 3.960 -0.193 0.000 0.304 412 G HA3 0.530 4.374 3.960 -0.193 0.000 0.304 412 G C 0.401 175.305 174.900 0.007 0.000 1.175 412 G CA 0.010 45.108 45.100 -0.003 0.000 0.907 412 G HN 0.277 nan 8.290 nan 0.000 0.509 413 N N -0.722 117.982 118.700 0.007 0.000 2.187 413 N HA 0.056 4.681 4.740 -0.193 0.000 0.212 413 N C 0.698 176.214 175.510 0.009 0.000 1.152 413 N CA -0.200 52.855 53.050 0.009 0.000 0.872 413 N CB 0.580 39.071 38.487 0.006 0.000 1.025 413 N HN 0.521 nan 8.380 nan 0.000 0.514 414 S N 1.579 117.286 115.700 0.012 0.000 2.593 414 S HA 0.261 4.615 4.470 -0.193 0.000 0.269 414 S C -2.410 172.193 174.600 0.006 0.000 1.334 414 S CA -1.102 57.105 58.200 0.012 0.000 1.015 414 S CB 0.173 63.386 63.200 0.020 0.000 0.912 414 S HN 0.018 nan 8.310 nan 0.000 0.541 415 P HA 0.052 nan 4.420 nan 0.000 0.255 415 P C -0.316 176.962 177.300 -0.036 0.000 1.161 415 P CA -0.092 62.999 63.100 -0.014 0.000 0.768 415 P CB -0.348 31.344 31.700 -0.013 0.000 0.746 416 V N 4.310 124.200 119.914 -0.041 0.000 2.694 416 V HA -0.047 3.957 4.120 -0.193 0.000 0.306 416 V C 1.021 177.023 176.094 -0.155 0.000 1.054 416 V CA 0.146 62.397 62.300 -0.081 0.000 1.161 416 V CB -0.167 31.634 31.823 -0.038 0.000 0.916 416 V HN 0.483 nan 8.190 nan 0.000 0.490 417 Q N 3.711 123.304 119.800 -0.346 0.000 2.222 417 Q HA 0.587 4.811 4.340 -0.193 0.000 0.252 417 Q C -0.155 175.649 176.000 -0.326 0.000 0.926 417 Q CA -0.365 55.178 55.803 -0.433 0.000 0.899 417 Q CB 2.432 30.594 28.738 -0.959 0.000 1.250 417 Q HN 1.039 nan 8.270 nan 0.000 0.441 418 E N 0.701 120.863 120.200 -0.063 0.000 2.430 418 E HA 0.693 4.928 4.350 -0.193 0.000 0.279 418 E C -1.277 175.459 176.600 0.227 0.000 1.003 418 E CA -0.760 55.660 56.400 0.034 0.000 0.801 418 E CB 1.564 31.244 29.700 -0.034 0.000 1.313 418 E HN 0.382 nan 8.360 nan 0.000 0.459 419 F N -1.440 118.578 119.950 0.113 0.000 2.831 419 F HA 0.770 5.176 4.527 -0.202 0.000 0.318 419 F C -1.134 174.732 175.800 0.109 0.000 1.174 419 F CA -0.502 57.554 58.000 0.093 0.000 0.918 419 F CB 1.405 40.474 39.000 0.115 0.000 1.364 419 F HN 0.625 nan 8.300 nan 0.000 0.475 420 T N -0.332 114.381 114.554 0.264 0.000 2.901 420 T HA 0.813 5.047 4.350 -0.193 0.000 0.293 420 T C -1.058 173.852 174.700 0.349 0.000 1.084 420 T CA -0.337 61.879 62.100 0.194 0.000 1.008 420 T CB 1.537 70.450 68.868 0.075 0.000 1.170 420 T HN 1.937 nan 8.240 nan 0.000 0.509 421 V N -2.020 118.113 119.914 0.365 0.000 2.925 421 V HA 0.803 4.807 4.120 -0.193 0.000 0.311 421 V C -3.322 173.008 176.094 0.392 0.000 1.104 421 V CA -3.006 59.532 62.300 0.396 0.000 0.954 421 V CB 1.582 33.712 31.823 0.511 0.000 1.022 421 V HN 0.760 nan 8.190 nan 0.000 0.427 422 P HA 0.200 nan 4.420 nan 0.000 0.266 422 P C 1.055 178.557 177.300 0.336 0.000 1.193 422 P CA 0.838 64.088 63.100 0.249 0.000 0.770 422 P CB 0.784 32.592 31.700 0.180 0.000 0.836 423 G N 1.319 110.233 108.800 0.189 0.000 2.559 423 G HA2 -0.199 3.646 3.960 -0.193 0.000 0.216 423 G HA3 -0.199 3.646 3.960 -0.193 0.000 0.216 423 G C 1.239 176.335 174.900 0.327 0.000 1.126 423 G CA 0.694 45.874 45.100 0.134 0.000 0.778 423 G HN 0.568 nan 8.290 nan 0.000 0.543 424 S N -0.415 115.442 115.700 0.262 0.000 2.561 424 S HA 0.197 4.551 4.470 -0.193 0.000 0.225 424 S C 0.945 175.686 174.600 0.235 0.000 0.977 424 S CA 0.134 58.467 58.200 0.222 0.000 0.926 424 S CB 0.254 63.544 63.200 0.149 0.000 0.769 424 S HN 0.076 nan 8.310 nan 0.000 0.533 425 K N 2.024 122.615 120.400 0.318 0.000 2.090 425 K HA 0.462 4.666 4.320 -0.193 0.000 0.249 425 K C 0.665 177.300 176.600 0.057 0.000 0.995 425 K CA -0.036 56.367 56.287 0.193 0.000 0.914 425 K CB 1.317 33.952 32.500 0.225 0.000 1.057 425 K HN 0.280 nan 8.250 nan 0.000 0.462 426 S N -2.383 113.089 115.700 -0.380 0.000 2.960 426 S HA 0.089 4.443 4.470 -0.193 0.000 0.256 426 S C 0.058 173.698 174.600 -1.599 0.000 1.017 426 S CA -0.315 57.206 58.200 -1.131 0.000 1.144 426 S CB -0.071 62.820 63.200 -0.515 0.000 1.109 426 S HN 0.658 nan 8.310 nan 0.000 0.638 427 T N -1.123 112.808 114.554 -1.039 0.000 2.883 427 T HA 0.899 5.133 4.350 -0.193 0.000 0.301 427 T C -0.768 173.805 174.700 -0.211 0.000 1.158 427 T CA -0.370 61.327 62.100 -0.672 0.000 1.007 427 T CB 1.584 70.254 68.868 -0.330 0.000 1.186 427 T HN 1.105 nan 8.240 nan 0.000 0.499 428 A N 0.844 123.678 122.820 0.024 0.000 2.612 428 A HA 0.778 4.983 4.320 -0.193 0.000 0.293 428 A C -0.611 177.025 177.584 0.086 0.000 1.075 428 A CA -0.952 51.218 52.037 0.221 0.000 0.680 428 A CB 1.477 20.841 19.000 0.607 0.000 1.279 428 A HN 0.928 nan 8.150 nan 0.000 0.411 429 T N 1.650 116.205 114.554 0.001 0.000 2.770 429 T HA 0.570 4.805 4.350 -0.193 0.000 0.283 429 T C -0.393 174.196 174.700 -0.184 0.000 0.988 429 T CA 0.073 62.114 62.100 -0.098 0.000 0.957 429 T CB 0.333 69.123 68.868 -0.130 0.000 0.930 429 T HN 0.421 nan 8.240 nan 0.000 0.443 430 I N 3.527 123.977 120.570 -0.200 0.000 2.336 430 I HA 0.496 4.550 4.170 -0.193 0.000 0.292 430 I C 0.662 176.589 176.117 -0.316 0.000 0.991 430 I CA -0.245 60.833 61.300 -0.370 0.000 1.227 430 I CB 1.303 38.960 38.000 -0.571 0.000 1.366 430 I HN 0.708 nan 8.210 nan 0.000 0.466 431 S N 3.215 118.754 115.700 -0.268 0.000 2.851 431 S HA 0.785 5.140 4.470 -0.193 0.000 0.313 431 S C 0.539 175.083 174.600 -0.094 0.000 1.163 431 S CA -0.153 57.949 58.200 -0.163 0.000 0.850 431 S CB 1.495 64.618 63.200 -0.128 0.000 1.245 431 S HN 1.175 nan 8.310 nan 0.000 0.558 432 G N 0.063 108.838 108.800 -0.042 0.000 2.198 432 G HA2 -0.191 3.653 3.960 -0.193 0.000 0.260 432 G HA3 -0.191 3.653 3.960 -0.193 0.000 0.260 432 G C -0.042 174.882 174.900 0.041 0.000 1.025 432 G CA 0.715 45.822 45.100 0.013 0.000 0.769 432 G HN 0.718 nan 8.290 nan 0.000 0.507 433 L N -0.668 120.553 121.223 -0.002 0.000 2.642 433 L HA 0.687 4.912 4.340 -0.193 0.000 0.229 433 L C 0.821 177.775 176.870 0.141 0.000 1.179 433 L CA -0.540 54.321 54.840 0.035 0.000 0.834 433 L CB 1.032 43.010 42.059 -0.136 0.000 1.515 433 L HN 0.138 nan 8.230 nan 0.000 0.512 434 S N 0.096 115.959 115.700 0.271 0.000 2.672 434 S HA 0.366 4.720 4.470 -0.193 0.000 0.291 434 S C -2.537 172.177 174.600 0.190 0.000 1.145 434 S CA -1.042 57.284 58.200 0.210 0.000 1.013 434 S CB 1.878 65.198 63.200 0.199 0.000 1.017 434 S HN 0.252 nan 8.310 nan 0.000 0.487 435 P HA 0.036 nan 4.420 nan 0.000 0.263 435 P C 1.096 178.431 177.300 0.059 0.000 1.168 435 P CA 1.291 64.439 63.100 0.080 0.000 0.759 435 P CB 0.079 31.807 31.700 0.048 0.000 0.782 436 G N 1.293 110.120 108.800 0.045 0.000 2.220 436 G HA2 -0.269 3.575 3.960 -0.193 0.000 0.269 436 G HA3 -0.269 3.575 3.960 -0.193 0.000 0.269 436 G C 0.181 175.065 174.900 -0.027 0.000 0.977 436 G CA 0.202 45.303 45.100 0.002 0.000 0.634 436 G HN 0.564 nan 8.290 nan 0.000 0.539 437 V N 1.901 121.799 119.914 -0.026 0.000 2.614 437 V HA 0.272 4.277 4.120 -0.193 0.000 0.291 437 V C 0.385 176.347 176.094 -0.218 0.000 1.049 437 V CA -0.478 61.712 62.300 -0.182 0.000 1.038 437 V CB 1.412 33.042 31.823 -0.322 0.000 0.980 437 V HN 0.283 nan 8.190 nan 0.000 0.481 438 D N 3.658 123.916 120.400 -0.237 0.000 2.317 438 D HA 0.306 4.830 4.640 -0.193 0.000 0.252 438 D C -0.836 175.330 176.300 -0.225 0.000 1.174 438 D CA 0.337 54.252 54.000 -0.142 0.000 0.866 438 D CB 0.971 41.715 40.800 -0.093 0.000 1.127 438 D HN 0.472 nan 8.370 nan 0.000 0.467 439 Y N 0.367 120.720 120.300 0.087 0.000 2.446 439 Y HA 0.221 4.649 4.550 -0.203 0.000 0.345 439 Y C 0.709 176.679 175.900 0.117 0.000 0.984 439 Y CA -0.741 57.432 58.100 0.121 0.000 1.058 439 Y CB 2.054 40.612 38.460 0.164 0.000 1.220 439 Y HN 0.053 nan 8.280 nan 0.000 0.455 440 T N 4.756 119.477 114.554 0.279 0.000 2.767 440 T HA 0.568 4.803 4.350 -0.193 0.000 0.284 440 T C -0.601 174.222 174.700 0.204 0.000 0.973 440 T CA -0.378 61.834 62.100 0.187 0.000 0.996 440 T CB 0.254 69.189 68.868 0.112 0.000 0.927 440 T HN 0.297 nan 8.240 nan 0.000 0.456 441 I N 2.975 123.630 120.570 0.143 0.000 2.389 441 I HA 0.344 4.399 4.170 -0.193 0.000 0.288 441 I C 0.186 176.312 176.117 0.015 0.000 0.999 441 I CA -0.336 61.032 61.300 0.113 0.000 1.129 441 I CB 1.986 40.038 38.000 0.087 0.000 1.288 441 I HN 0.529 nan 8.210 nan 0.000 0.444 442 T N 5.422 119.960 114.554 -0.026 0.000 2.829 442 T HA 0.602 4.837 4.350 -0.193 0.000 0.280 442 T C -0.455 174.092 174.700 -0.254 0.000 0.999 442 T CA -0.570 61.419 62.100 -0.184 0.000 0.983 442 T CB 1.843 70.573 68.868 -0.230 0.000 0.968 442 T HN 0.143 nan 8.240 nan 0.000 0.446 443 V N 3.880 123.569 119.914 -0.375 0.000 2.409 443 V HA 0.431 4.436 4.120 -0.193 0.000 0.291 443 V C -1.209 174.625 176.094 -0.432 0.000 1.020 443 V CA -0.931 61.124 62.300 -0.408 0.000 0.848 443 V CB 0.753 32.211 31.823 -0.609 0.000 0.990 443 V HN 0.799 nan 8.190 nan 0.000 0.430 444 Y N 2.452 122.611 120.300 -0.235 0.000 2.342 444 Y HA 0.708 5.145 4.550 -0.188 0.000 0.334 444 Y C 0.524 176.335 175.900 -0.148 0.000 1.067 444 Y CA -0.685 57.251 58.100 -0.274 0.000 1.128 444 Y CB 1.735 39.992 38.460 -0.339 0.000 1.200 444 Y HN 0.673 nan 8.280 nan 0.000 0.464 445 A N 3.704 126.502 122.820 -0.036 0.000 2.258 445 A HA 0.578 4.782 4.320 -0.193 0.000 0.316 445 A C -1.630 175.727 177.584 -0.379 0.000 1.279 445 A CA -0.513 51.453 52.037 -0.118 0.000 0.876 445 A CB -0.205 18.860 19.000 0.108 0.000 1.170 445 A HN 0.705 nan 8.150 nan 0.000 0.520 446 Y N 1.846 121.760 120.300 -0.643 0.000 2.323 446 Y HA 0.399 4.832 4.550 -0.195 0.000 0.331 446 Y C 1.361 176.726 175.900 -0.891 0.000 1.092 446 Y CA 0.296 57.885 58.100 -0.851 0.000 1.150 446 Y CB 1.699 39.346 38.460 -1.356 0.000 1.200 446 Y HN 0.833 nan 8.280 nan 0.000 0.472 447 S N 1.411 116.520 115.700 -0.987 0.000 2.640 447 S HA 0.086 4.440 4.470 -0.193 0.000 0.262 447 S C 0.466 174.651 174.600 -0.691 0.000 1.232 447 S CA -0.394 57.320 58.200 -0.811 0.000 0.988 447 S CB 0.193 62.651 63.200 -1.236 0.000 1.034 447 S HN 0.623 nan 8.310 nan 0.000 0.569 448 Y N -0.710 119.251 120.300 -0.565 0.000 2.680 448 Y HA 0.099 4.534 4.550 -0.192 0.000 0.303 448 Y C 0.379 175.554 175.900 -1.208 0.000 1.166 448 Y CA 0.640 58.236 58.100 -0.840 0.000 1.344 448 Y CB -0.562 37.423 38.460 -0.791 0.000 1.002 448 Y HN 0.606 nan 8.280 nan 0.000 0.537 449 Y N -2.536 117.569 120.300 -0.325 0.000 2.672 449 Y HA 0.231 4.665 4.550 -0.193 0.000 0.272 449 Y C -0.546 175.398 175.900 0.074 0.000 1.055 449 Y CA -1.275 56.761 58.100 -0.106 0.000 1.151 449 Y CB -0.563 38.026 38.460 0.215 0.000 1.190 449 Y HN 0.105 nan 8.280 nan 0.000 0.574 450 Y N -2.513 117.804 120.300 0.029 0.000 4.729 450 Y HA -0.351 4.084 4.550 -0.192 0.000 0.239 450 Y C -0.344 175.670 175.900 0.189 0.000 1.043 450 Y CA 0.292 58.465 58.100 0.121 0.000 2.045 450 Y CB -3.085 35.457 38.460 0.137 0.000 1.599 450 Y HN 0.402 nan 8.280 nan 0.000 0.655 451 Y N -1.617 118.737 120.300 0.090 0.000 2.576 451 Y HA 0.752 5.186 4.550 -0.193 0.000 0.346 451 Y C -0.235 175.338 175.900 -0.544 0.000 1.018 451 Y CA -2.799 55.195 58.100 -0.176 0.000 1.050 451 Y CB 0.795 39.118 38.460 -0.229 0.000 1.280 451 Y HN 0.060 nan 8.280 nan 0.000 0.474 452 Y N -0.235 119.710 120.300 -0.591 0.000 2.352 452 Y HA 0.611 5.048 4.550 -0.187 0.000 0.326 452 Y C -0.995 174.716 175.900 -0.315 0.000 1.166 452 Y CA -2.029 55.548 58.100 -0.872 0.000 1.182 452 Y CB 0.489 38.377 38.460 -0.953 0.000 1.216 452 Y HN 0.663 nan 8.280 nan 0.000 0.474 453 Y N 1.024 121.340 120.300 0.027 0.000 2.497 453 Y HA 0.076 4.509 4.550 -0.195 0.000 0.334 453 Y C 1.038 177.023 175.900 0.141 0.000 1.199 453 Y CA -0.168 57.981 58.100 0.081 0.000 1.425 453 Y CB 0.609 39.028 38.460 -0.069 0.000 1.291 453 Y HN 0.698 nan 8.280 nan 0.000 0.562 454 S N 2.768 118.639 115.700 0.285 0.000 2.811 454 S HA -0.003 4.352 4.470 -0.193 0.000 0.325 454 S C -0.130 174.553 174.600 0.137 0.000 1.224 454 S CA 0.478 58.789 58.200 0.185 0.000 1.125 454 S CB -0.572 62.697 63.200 0.115 0.000 0.867 454 S HN 0.746 nan 8.310 nan 0.000 0.512 455 S N 2.535 118.315 115.700 0.132 0.000 4.056 455 S HA -0.070 4.285 4.470 -0.193 0.000 0.584 455 S C -2.446 172.125 174.600 -0.049 0.000 0.697 455 S CA -0.815 57.410 58.200 0.041 0.000 1.339 455 S CB -1.277 61.942 63.200 0.031 0.000 0.765 455 S HN 0.524 nan 8.310 nan 0.000 0.764 456 P HA 0.388 nan 4.420 nan 0.000 0.270 456 P C 0.179 177.304 177.300 -0.291 0.000 1.227 456 P CA -0.302 62.556 63.100 -0.404 0.000 0.788 456 P CB 0.559 31.694 31.700 -0.943 0.000 0.926 457 I N 0.311 120.705 120.570 -0.292 0.000 2.509 457 I HA 0.463 4.517 4.170 -0.193 0.000 0.293 457 I C -0.645 175.355 176.117 -0.193 0.000 1.020 457 I CA -0.350 60.845 61.300 -0.176 0.000 1.088 457 I CB 1.348 39.287 38.000 -0.102 0.000 1.267 457 I HN 0.402 nan 8.210 nan 0.000 0.430 458 S N 7.464 123.093 115.700 -0.119 0.000 2.599 458 S HA 0.825 5.179 4.470 -0.193 0.000 0.287 458 S C -0.640 173.948 174.600 -0.019 0.000 1.105 458 S CA -0.758 57.394 58.200 -0.080 0.000 0.899 458 S CB 1.967 65.122 63.200 -0.076 0.000 1.100 458 S HN 0.698 nan 8.310 nan 0.000 0.482 459 I N -1.251 119.329 120.570 0.017 0.000 2.994 459 I HA 0.685 4.739 4.170 -0.193 0.000 0.306 459 I C -1.613 174.559 176.117 0.092 0.000 1.195 459 I CA -1.281 60.051 61.300 0.054 0.000 1.001 459 I CB 2.113 40.154 38.000 0.068 0.000 1.244 459 I HN 0.641 nan 8.210 nan 0.000 0.437 460 N N 1.927 120.692 118.700 0.108 0.000 2.417 460 N HA 0.613 5.237 4.740 -0.193 0.000 0.300 460 N C -1.785 173.860 175.510 0.224 0.000 1.102 460 N CA -0.546 52.589 53.050 0.142 0.000 0.886 460 N CB 1.596 40.133 38.487 0.084 0.000 1.203 460 N HN 0.628 nan 8.380 nan 0.000 0.496 461 Y N 0.837 121.194 120.300 0.095 0.000 2.401 461 Y HA 0.278 4.835 4.550 0.012 0.000 0.330 461 Y C -1.186 174.786 175.900 0.119 0.000 1.071 461 Y CA -1.129 57.024 58.100 0.089 0.000 1.049 461 Y CB 1.115 39.622 38.460 0.078 0.000 1.239 461 Y HN 0.441 nan 8.280 nan 0.000 0.437 462 R N 4.183 124.454 120.500 -0.383 0.000 2.202 462 R HA 0.380 4.605 4.340 -0.193 0.000 0.334 462 R C -0.641 175.519 176.300 -0.232 0.000 1.036 462 R CA -0.248 55.723 56.100 -0.214 0.000 0.878 462 R CB 0.650 30.835 30.300 -0.192 0.000 1.067 462 R HN 0.702 nan 8.270 nan 0.000 0.457 463 T N 0.000 114.609 114.554 0.091 0.000 3.816 463 T HA 0.000 4.234 4.350 -0.193 0.000 0.228 463 T CA 0.000 62.213 62.100 0.188 0.000 1.349 463 T CB 0.000 69.055 68.868 0.311 0.000 0.612 463 T HN 0.000 nan 8.240 nan 0.000 0.658