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 1vm8_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVNDLKQRLS QAGQEHLLQF WNELSEAQQX ELYXELQAXN FEELNSFFRK DATA SEQUENCE AIGEFDRSSH QEKVDARXEP VPRQVLGSAT RDQEQLQAWE SEGLSQISQN DATA SEQUENCE KVAVLLLAGG QGTRLGVSYP KGXYDVGLPS HKTLFQIQAE RILKLQQLAE DATA SEQUENCE KHHGNKCTIP WYIXTSGRTX ESTKEFFTKH KFFGLKKENV VFFQQGXLPA DATA SEQUENCE XSFDGKIILE EKNKVSXAPD GNGGLYRALA AQNIVEDXEQ RGICSIHVYC DATA SEQUENCE VDNILVKVAD PRFIGFCIQK GADCGAKVVE KTNPTEPVGV VCRVDGVYQV DATA SEQUENCE VEYSEISLAT AQRRSSDGRL LFNAGNIANH FFTVPFLKDV VNVYEPQLQH DATA SEQUENCE HVAQKKIPYV DSQGYFIKPD KPNGIKXEKF VFDIFQFAKK FVVYEVLRED DATA SEQUENCE EFSPLKNADS XXGKDNPTTA RHALXSLHHC WVLNAGGHFI DENGSRLPAI DATA SEQUENCE PRXXXXXXXX XXXXXXXXXX XXXXXVPIQC EISPLISYAG EGLEGYVADK DATA SEQUENCE EFHAPLIIDE NGVHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.650 175.510 0.233 0.000 1.280 2 N CA 0.000 53.149 53.050 0.166 0.000 0.885 2 N CB 0.000 38.577 38.487 0.150 0.000 1.341 3 V N 2.023 122.020 119.914 0.138 0.000 2.649 3 V HA 0.078 4.198 4.120 0.000 0.000 0.248 3 V C 1.139 177.180 176.094 -0.088 0.000 1.054 3 V CA 1.487 63.803 62.300 0.027 0.000 1.073 3 V CB -0.612 31.165 31.823 -0.077 0.000 0.699 3 V HN 0.329 nan 8.190 nan 0.000 0.463 4 N N 0.361 119.029 118.700 -0.055 0.000 2.521 4 N HA -0.046 4.694 4.740 0.000 0.000 0.188 4 N C 0.960 176.438 175.510 -0.053 0.000 1.146 4 N CA 0.647 53.655 53.050 -0.070 0.000 0.893 4 N CB 0.017 38.475 38.487 -0.048 0.000 0.975 4 N HN 0.570 nan 8.380 nan 0.000 0.451 5 D N -0.132 120.250 120.400 -0.031 0.000 2.379 5 D HA -0.004 4.636 4.640 0.000 0.000 0.218 5 D C 1.910 178.177 176.300 -0.055 0.000 1.006 5 D CA -0.057 53.926 54.000 -0.027 0.000 0.893 5 D CB 0.352 41.156 40.800 0.007 0.000 1.019 5 D HN 0.098 nan 8.370 nan 0.000 0.503 6 L N 2.073 123.248 121.223 -0.081 0.000 2.027 6 L HA -0.096 4.244 4.340 0.000 0.000 0.206 6 L C 2.059 178.813 176.870 -0.194 0.000 1.074 6 L CA 1.784 56.538 54.840 -0.143 0.000 0.745 6 L CB -0.359 41.574 42.059 -0.209 0.000 0.898 6 L HN -0.220 nan 8.230 nan 0.000 0.433 7 K N -0.727 119.551 120.400 -0.203 0.000 2.015 7 K HA -0.305 4.015 4.320 0.000 0.000 0.216 7 K C 2.224 178.718 176.600 -0.177 0.000 1.052 7 K CA 2.291 58.449 56.287 -0.215 0.000 0.937 7 K CB -0.367 32.016 32.500 -0.194 0.000 0.719 7 K HN 0.404 nan 8.250 nan 0.000 0.446 8 Q N 0.522 120.246 119.800 -0.127 0.000 2.133 8 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 8 Q C 2.054 177.991 176.000 -0.105 0.000 0.991 8 Q CA 1.837 57.581 55.803 -0.098 0.000 0.867 8 Q CB 0.063 28.761 28.738 -0.067 0.000 0.911 8 Q HN 0.218 nan 8.270 nan 0.000 0.417 9 R N -0.529 119.906 120.500 -0.109 0.000 2.090 9 R HA -0.057 4.283 4.340 0.000 0.000 0.228 9 R C 2.284 178.456 176.300 -0.212 0.000 1.110 9 R CA 1.020 57.066 56.100 -0.091 0.000 0.973 9 R CB -0.163 30.134 30.300 -0.003 0.000 0.869 9 R HN 0.273 nan 8.270 nan 0.000 0.440 10 L N -0.131 120.876 121.223 -0.360 0.000 2.093 10 L HA -0.154 4.186 4.340 0.000 0.000 0.208 10 L C 2.561 179.243 176.870 -0.314 0.000 1.085 10 L CA 1.024 55.550 54.840 -0.523 0.000 0.755 10 L CB -0.339 41.403 42.059 -0.528 0.000 0.904 10 L HN 0.194 nan 8.230 nan 0.000 0.435 11 S N -1.027 114.543 115.700 -0.215 0.000 2.345 11 S HA -0.249 4.221 4.470 0.000 0.000 0.219 11 S C 2.124 176.657 174.600 -0.112 0.000 1.031 11 S CA 1.528 59.641 58.200 -0.146 0.000 0.984 11 S CB -0.045 63.085 63.200 -0.116 0.000 0.874 11 S HN 0.363 nan 8.310 nan 0.000 0.451 12 Q N 0.211 119.952 119.800 -0.099 0.000 2.173 12 Q HA -0.069 4.271 4.340 0.000 0.000 0.208 12 Q C 2.135 178.098 176.000 -0.061 0.000 0.989 12 Q CA 1.678 57.441 55.803 -0.065 0.000 0.872 12 Q CB -0.938 27.772 28.738 -0.048 0.000 0.909 12 Q HN 0.767 nan 8.270 nan 0.000 0.420 13 A N -1.547 121.218 122.820 -0.091 0.000 2.251 13 A HA 0.482 4.802 4.320 0.000 0.000 0.209 13 A C 1.716 179.253 177.584 -0.079 0.000 1.187 13 A CA 0.879 52.876 52.037 -0.067 0.000 0.823 13 A CB -0.499 18.468 19.000 -0.054 0.000 0.846 13 A HN 1.352 nan 8.150 nan 0.000 0.486 14 G N -0.570 108.173 108.800 -0.095 0.000 2.221 14 G HA2 -0.216 3.744 3.960 0.000 0.000 0.265 14 G HA3 -0.216 3.744 3.960 0.000 0.000 0.265 14 G C 0.103 174.967 174.900 -0.060 0.000 1.041 14 G CA 0.407 45.465 45.100 -0.069 0.000 0.807 14 G HN 0.483 nan 8.290 nan 0.000 0.502 15 Q N -0.890 118.819 119.800 -0.152 0.000 2.182 15 Q HA 0.266 4.606 4.340 0.000 0.000 0.305 15 Q C 1.261 177.035 176.000 -0.377 0.000 0.880 15 Q CA -0.161 55.511 55.803 -0.218 0.000 1.131 15 Q CB 0.612 29.140 28.738 -0.350 0.000 1.237 15 Q HN 0.592 nan 8.270 nan 0.000 0.447 16 E N 0.505 120.589 120.200 -0.192 0.000 2.160 16 E HA -0.194 4.156 4.350 0.000 0.000 0.195 16 E C 1.672 178.138 176.600 -0.224 0.000 0.991 16 E CA 1.324 57.601 56.400 -0.204 0.000 0.810 16 E CB -0.130 29.503 29.700 -0.112 0.000 0.742 16 E HN 0.527 nan 8.360 nan 0.000 0.466 17 H N -0.014 118.974 119.070 -0.138 0.000 2.559 17 H HA 0.017 4.573 4.556 0.000 0.000 0.273 17 H C 1.598 176.873 175.328 -0.088 0.000 1.000 17 H CA 0.601 56.577 56.048 -0.121 0.000 1.195 17 H CB -0.333 29.364 29.762 -0.108 0.000 1.368 17 H HN 0.220 nan 8.280 nan 0.000 0.592 18 L N 0.681 121.529 121.223 -0.626 0.000 2.362 18 L HA -0.035 4.305 4.340 0.000 0.000 0.219 18 L C 1.779 178.613 176.870 -0.061 0.000 1.134 18 L CA 0.560 55.210 54.840 -0.318 0.000 0.807 18 L CB -0.071 41.772 42.059 -0.359 0.000 0.927 18 L HN 0.236 nan 8.230 nan 0.000 0.447 19 L N -1.033 120.136 121.223 -0.089 0.000 2.685 19 L HA 0.063 4.403 4.340 0.000 0.000 0.233 19 L C 2.001 178.899 176.870 0.046 0.000 1.173 19 L CA -0.146 54.723 54.840 0.048 0.000 0.961 19 L CB -0.186 41.817 42.059 -0.093 0.000 1.217 19 L HN 0.280 nan 8.230 nan 0.000 0.478 20 Q N 0.931 120.678 119.800 -0.089 0.000 2.124 20 Q HA -0.254 4.086 4.340 0.000 0.000 0.215 20 Q C 1.078 176.865 176.000 -0.355 0.000 1.015 20 Q CA 2.256 57.843 55.803 -0.360 0.000 0.890 20 Q CB -0.132 28.124 28.738 -0.804 0.000 0.966 20 Q HN 0.519 nan 8.270 nan 0.000 0.412 21 F N -1.768 118.262 119.950 0.134 0.000 2.639 21 F HA 0.046 4.573 4.527 0.000 0.000 0.300 21 F C 1.370 177.254 175.800 0.139 0.000 1.109 21 F CA -0.599 57.468 58.000 0.112 0.000 1.335 21 F CB -0.342 38.703 39.000 0.075 0.000 1.014 21 F HN 0.281 nan 8.300 nan 0.000 0.537 22 W N 1.858 123.229 121.300 0.119 0.000 2.304 22 W HA -0.283 4.377 4.660 0.000 0.000 0.315 22 W C 1.123 177.685 176.519 0.071 0.000 1.233 22 W CA 1.798 59.193 57.345 0.083 0.000 1.261 22 W CB -0.197 29.287 29.460 0.040 0.000 1.150 22 W HN 0.009 nan 8.180 nan 0.000 0.494 23 N N 0.723 119.545 118.700 0.204 0.000 2.515 23 N HA -0.068 4.672 4.740 0.000 0.000 0.191 23 N C 0.594 176.122 175.510 0.030 0.000 1.182 23 N CA 0.951 54.057 53.050 0.093 0.000 0.879 23 N CB -0.112 38.456 38.487 0.136 0.000 0.984 23 N HN 0.487 nan 8.380 nan 0.000 0.453 24 E N -0.348 119.875 120.200 0.039 0.000 2.526 24 E HA 0.200 4.550 4.350 0.000 0.000 0.208 24 E C -0.082 176.492 176.600 -0.043 0.000 0.997 24 E CA -0.087 56.330 56.400 0.028 0.000 0.961 24 E CB 0.849 30.615 29.700 0.110 0.000 1.030 24 E HN 0.184 nan 8.360 nan 0.000 0.483 25 L N 1.826 122.970 121.223 -0.131 0.000 2.343 25 L HA 0.254 4.594 4.340 0.000 0.000 0.275 25 L C 0.566 177.312 176.870 -0.207 0.000 1.056 25 L CA -0.865 53.863 54.840 -0.187 0.000 0.804 25 L CB 1.361 43.242 42.059 -0.297 0.000 1.203 25 L HN 0.007 nan 8.230 nan 0.000 0.440 26 S N 0.392 115.999 115.700 -0.155 0.000 2.549 26 S HA 0.122 4.592 4.470 0.000 0.000 0.283 26 S C 1.244 175.736 174.600 -0.180 0.000 1.320 26 S CA 0.040 58.158 58.200 -0.136 0.000 1.058 26 S CB 1.318 64.462 63.200 -0.094 0.000 0.882 26 S HN 0.765 nan 8.310 nan 0.000 0.498 27 E N 2.950 123.054 120.200 -0.158 0.000 2.164 27 E HA -0.243 4.107 4.350 0.000 0.000 0.206 27 E C 2.258 178.777 176.600 -0.135 0.000 1.032 27 E CA 2.413 58.719 56.400 -0.156 0.000 0.832 27 E CB -1.470 28.174 29.700 -0.093 0.000 0.742 27 E HN 1.140 nan 8.360 nan 0.000 0.460 28 A N -0.218 122.543 122.820 -0.099 0.000 1.898 28 A HA -0.158 4.162 4.320 0.000 0.000 0.216 28 A C 2.364 179.905 177.584 -0.072 0.000 1.181 28 A CA 1.741 53.736 52.037 -0.070 0.000 0.620 28 A CB -0.266 18.704 19.000 -0.050 0.000 0.819 28 A HN 0.569 nan 8.150 nan 0.000 0.442 29 Q N -0.000 119.742 119.800 -0.097 0.000 2.124 29 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 29 Q C 1.337 177.273 176.000 -0.107 0.000 0.977 29 Q CA 1.301 57.052 55.803 -0.087 0.000 0.850 29 Q CB -0.153 28.525 28.738 -0.100 0.000 0.901 29 Q HN 0.939 nan 8.270 nan 0.000 0.429 33 L N 1.426 122.754 121.223 0.174 0.000 2.095 33 L HA 0.234 4.574 4.340 0.000 0.000 0.204 33 L C 1.245 178.283 176.870 0.280 0.000 1.080 33 L CA 1.253 56.220 54.840 0.212 0.000 0.759 33 L CB -0.660 41.540 42.059 0.234 0.000 0.914 33 L HN 0.347 nan 8.230 nan 0.000 0.439 37 L N 1.266 122.509 121.223 0.032 0.000 2.044 37 L HA -0.055 4.285 4.340 0.000 0.000 0.205 37 L C 3.105 179.958 176.870 -0.028 0.000 1.075 37 L CA 1.997 56.890 54.840 0.090 0.000 0.747 37 L CB -0.868 41.278 42.059 0.144 0.000 0.903 37 L HN 0.315 nan 8.230 nan 0.000 0.435 38 Q N 0.779 120.466 119.800 -0.188 0.000 2.248 38 Q HA -0.028 4.312 4.340 0.000 0.000 0.208 38 Q C 1.469 177.385 176.000 -0.140 0.000 0.984 38 Q CA 1.426 57.090 55.803 -0.231 0.000 0.875 38 Q CB -1.070 27.429 28.738 -0.399 0.000 0.910 38 Q HN 0.622 nan 8.270 nan 0.000 0.433 42 F N 1.589 121.473 119.950 -0.110 0.000 2.163 42 F HA 0.041 4.568 4.527 0.000 0.000 0.297 42 F C 2.521 178.251 175.800 -0.117 0.000 1.094 42 F CA 0.778 58.712 58.000 -0.109 0.000 1.290 42 F CB -0.183 38.755 39.000 -0.103 0.000 1.017 42 F HN 0.594 nan 8.300 nan 0.000 0.483 43 E N 0.652 120.884 120.200 0.053 0.000 2.097 43 E HA -0.318 4.032 4.350 0.000 0.000 0.196 43 E C 2.168 178.702 176.600 -0.109 0.000 1.000 43 E CA 1.737 58.124 56.400 -0.021 0.000 0.804 43 E CB -0.169 29.512 29.700 -0.031 0.000 0.740 43 E HN 0.593 nan 8.360 nan 0.000 0.454 44 E N 0.055 120.125 120.200 -0.217 0.000 2.107 44 E HA -0.149 4.201 4.350 0.000 0.000 0.191 44 E C 2.283 178.523 176.600 -0.601 0.000 0.982 44 E CA 0.527 56.662 56.400 -0.441 0.000 0.809 44 E CB -0.012 29.362 29.700 -0.544 0.000 0.756 44 E HN 0.312 nan 8.360 nan 0.000 0.459 45 L N 1.037 122.047 121.223 -0.355 0.000 2.093 45 L HA -0.147 4.193 4.340 0.000 0.000 0.208 45 L C 2.301 179.181 176.870 0.017 0.000 1.085 45 L CA 0.644 55.392 54.840 -0.154 0.000 0.755 45 L CB -0.429 41.606 42.059 -0.040 0.000 0.904 45 L HN 0.165 nan 8.230 nan 0.000 0.435 46 N N -0.288 118.417 118.700 0.007 0.000 2.084 46 N HA -0.154 4.586 4.740 0.000 0.000 0.190 46 N C 2.041 177.627 175.510 0.127 0.000 1.030 46 N CA 1.644 54.739 53.050 0.075 0.000 0.849 46 N CB -0.308 38.203 38.487 0.040 0.000 1.012 46 N HN 0.169 nan 8.380 nan 0.000 0.423 47 S N 0.864 116.583 115.700 0.032 0.000 2.359 47 S HA -0.082 4.388 4.470 0.000 0.000 0.224 47 S C 1.761 176.485 174.600 0.207 0.000 1.035 47 S CA 0.785 59.028 58.200 0.070 0.000 1.018 47 S CB -0.375 62.815 63.200 -0.016 0.000 0.876 47 S HN 0.205 nan 8.310 nan 0.000 0.448 48 F N 0.955 120.944 119.950 0.064 0.000 2.091 48 F HA -0.077 4.450 4.527 0.000 0.000 0.299 48 F C 2.056 177.869 175.800 0.022 0.000 1.103 48 F CA 0.349 58.359 58.000 0.018 0.000 1.228 48 F CB -1.378 37.523 39.000 -0.167 0.000 0.984 48 F HN 0.210 nan 8.300 nan 0.000 0.477 49 F N 0.597 120.639 119.950 0.152 0.000 2.113 49 F HA -0.151 4.376 4.527 0.000 0.000 0.297 49 F C 2.703 178.554 175.800 0.086 0.000 1.103 49 F CA 1.739 59.787 58.000 0.079 0.000 1.248 49 F CB -0.473 38.561 39.000 0.056 0.000 0.999 49 F HN -0.201 nan 8.300 nan 0.000 0.475 50 R N 0.644 121.294 120.500 0.250 0.000 2.094 50 R HA -0.199 4.141 4.340 0.000 0.000 0.239 50 R C 2.294 178.605 176.300 0.018 0.000 1.137 50 R CA 2.212 58.396 56.100 0.140 0.000 0.943 50 R CB -0.220 30.176 30.300 0.160 0.000 0.850 50 R HN 0.278 nan 8.270 nan 0.000 0.433 51 K N -0.596 119.840 120.400 0.059 0.000 2.097 51 K HA -0.059 4.261 4.320 0.000 0.000 0.205 51 K C 2.059 178.650 176.600 -0.013 0.000 1.050 51 K CA 1.175 57.487 56.287 0.042 0.000 0.938 51 K CB -0.063 32.495 32.500 0.096 0.000 0.718 51 K HN 0.200 nan 8.250 nan 0.000 0.442 52 A N 1.603 124.395 122.820 -0.048 0.000 1.930 52 A HA -0.107 4.213 4.320 0.000 0.000 0.217 52 A C 2.054 179.557 177.584 -0.135 0.000 1.175 52 A CA 0.996 52.975 52.037 -0.097 0.000 0.627 52 A CB -0.288 18.643 19.000 -0.114 0.000 0.815 52 A HN 0.077 nan 8.150 nan 0.000 0.443 53 I N 0.153 120.564 120.570 -0.265 0.000 2.353 53 I HA -0.119 4.051 4.170 0.000 0.000 0.248 53 I C 2.232 178.322 176.117 -0.044 0.000 1.119 53 I CA 1.280 62.468 61.300 -0.187 0.000 1.417 53 I CB -1.642 36.112 38.000 -0.411 0.000 1.078 53 I HN 0.337 nan 8.210 nan 0.000 0.421 54 G N 0.564 109.334 108.800 -0.050 0.000 3.352 54 G HA2 -0.006 3.954 3.960 0.000 0.000 0.236 54 G HA3 -0.006 3.954 3.960 0.000 0.000 0.236 54 G C 1.002 175.896 174.900 -0.010 0.000 1.324 54 G CA 0.116 45.207 45.100 -0.014 0.000 1.404 54 G HN 0.493 nan 8.290 nan 0.000 0.542 55 E N -1.402 118.796 120.200 -0.003 0.000 3.027 55 E HA 0.007 4.357 4.350 0.000 0.000 0.221 55 E C 1.127 177.743 176.600 0.027 0.000 1.070 55 E CA -0.535 55.864 56.400 -0.003 0.000 1.705 55 E CB -0.161 29.524 29.700 -0.025 0.000 1.998 55 E HN 0.258 nan 8.360 nan 0.000 0.976 56 F N 2.986 122.877 119.950 -0.098 0.000 2.641 56 F HA -0.006 4.521 4.527 0.000 0.000 0.298 56 F C 0.460 176.203 175.800 -0.096 0.000 1.146 56 F CA 1.902 59.849 58.000 -0.088 0.000 1.464 56 F CB 0.091 39.042 39.000 -0.082 0.000 1.101 56 F HN -0.010 nan 8.300 nan 0.000 0.585 57 D N -0.874 119.426 120.400 -0.166 0.000 2.656 57 D HA 0.515 5.155 4.640 0.000 0.000 0.303 57 D C 0.692 176.941 176.300 -0.086 0.000 1.199 57 D CA 0.232 54.093 54.000 -0.232 0.000 0.797 57 D CB 0.195 40.885 40.800 -0.183 0.000 1.170 57 D HN 0.086 nan 8.370 nan 0.000 0.509 58 R N -1.122 119.333 120.500 -0.075 0.000 4.485 58 R HA 0.040 4.380 4.340 0.000 0.000 0.062 58 R C 2.040 178.338 176.300 -0.002 0.000 0.733 58 R CA 1.526 57.629 56.100 0.005 0.000 1.826 58 R CB -0.522 29.781 30.300 0.005 0.000 1.459 58 R HN 0.634 nan 8.270 nan 0.000 0.422 59 S N 0.906 116.590 115.700 -0.027 0.000 2.547 59 S HA -0.011 4.459 4.470 0.000 0.000 0.235 59 S C 1.556 176.116 174.600 -0.066 0.000 0.980 59 S CA 1.290 59.474 58.200 -0.028 0.000 0.941 59 S CB -0.130 63.057 63.200 -0.021 0.000 0.763 59 S HN 0.459 nan 8.310 nan 0.000 0.532 60 S N 1.036 116.648 115.700 -0.146 0.000 2.555 60 S HA 0.012 4.482 4.470 0.000 0.000 0.230 60 S C 0.482 174.869 174.600 -0.354 0.000 0.978 60 S CA 0.434 58.472 58.200 -0.270 0.000 0.934 60 S CB -0.314 62.627 63.200 -0.431 0.000 0.766 60 S HN 0.745 nan 8.310 nan 0.000 0.533 61 H N 0.331 119.355 119.070 -0.077 0.000 2.503 61 H HA 0.442 4.998 4.556 0.000 0.000 0.296 61 H C 0.289 175.591 175.328 -0.043 0.000 1.097 61 H CA -0.213 55.800 56.048 -0.059 0.000 1.055 61 H CB 0.268 29.997 29.762 -0.055 0.000 1.580 61 H HN 0.260 nan 8.280 nan 0.000 0.546 62 Q N 0.212 120.028 119.800 0.027 0.000 2.552 62 Q HA 0.268 4.608 4.340 0.000 0.000 0.289 62 Q C -0.705 175.294 176.000 -0.002 0.000 1.097 62 Q CA -1.123 54.689 55.803 0.015 0.000 0.812 62 Q CB 1.678 30.420 28.738 0.007 0.000 1.460 62 Q HN 0.215 nan 8.270 nan 0.000 0.452 63 E N 1.386 121.585 120.200 -0.001 0.000 2.502 63 E HA -0.042 4.308 4.350 0.000 0.000 0.261 63 E C -0.929 175.663 176.600 -0.012 0.000 0.974 63 E CA 0.676 57.072 56.400 -0.006 0.000 0.936 63 E CB 0.324 30.021 29.700 -0.004 0.000 0.926 63 E HN 0.208 nan 8.360 nan 0.000 0.459 64 K N 1.771 122.163 120.400 -0.014 0.000 2.511 64 K HA -0.098 4.223 4.320 0.000 0.000 0.280 64 K C 1.153 177.741 176.600 -0.021 0.000 1.008 64 K CA -0.119 56.158 56.287 -0.018 0.000 1.050 64 K CB 0.526 33.016 32.500 -0.017 0.000 0.889 64 K HN 0.402 nan 8.250 nan 0.000 0.484 65 V N 4.220 124.119 119.914 -0.024 0.000 2.363 65 V HA -0.372 3.748 4.120 0.000 0.000 0.254 65 V C 1.399 177.458 176.094 -0.058 0.000 1.074 65 V CA 2.312 64.590 62.300 -0.036 0.000 1.069 65 V CB -0.331 31.470 31.823 -0.036 0.000 0.659 65 V HN 0.836 nan 8.190 nan 0.000 0.455 66 D N 0.580 120.941 120.400 -0.065 0.000 2.191 66 D HA -0.274 4.366 4.640 0.000 0.000 0.190 66 D C 2.043 178.317 176.300 -0.043 0.000 1.007 66 D CA 2.151 56.103 54.000 -0.080 0.000 0.865 66 D CB -0.280 40.491 40.800 -0.049 0.000 0.929 66 D HN 0.655 nan 8.370 nan 0.000 0.447 67 A N 0.851 123.662 122.820 -0.015 0.000 2.119 67 A HA 0.136 4.456 4.320 0.000 0.000 0.216 67 A C 1.692 179.283 177.584 0.011 0.000 1.152 67 A CA 1.056 53.098 52.037 0.008 0.000 0.708 67 A CB -0.368 18.637 19.000 0.008 0.000 0.805 67 A HN 0.289 nan 8.150 nan 0.000 0.460 71 P HA 0.145 nan 4.420 nan 0.000 0.274 71 P C 0.218 177.570 177.300 0.085 0.000 1.237 71 P CA -0.495 62.603 63.100 -0.003 0.000 0.793 71 P CB 0.566 32.120 31.700 -0.243 0.000 0.977 72 V N 3.797 123.800 119.914 0.149 0.000 2.644 72 V HA -0.028 4.092 4.120 0.000 0.000 0.305 72 V C -1.498 174.687 176.094 0.152 0.000 1.053 72 V CA -0.318 62.120 62.300 0.229 0.000 1.186 72 V CB -0.777 31.178 31.823 0.220 0.000 0.895 72 V HN 0.636 nan 8.190 nan 0.000 0.490 73 P HA 0.233 nan 4.420 nan 0.000 0.276 73 P C 0.836 178.205 177.300 0.114 0.000 1.235 73 P CA 0.003 63.181 63.100 0.131 0.000 0.772 73 P CB 0.666 32.458 31.700 0.154 0.000 0.871 74 R N 3.099 123.643 120.500 0.074 0.000 2.159 74 R HA -0.301 4.039 4.340 0.000 0.000 0.252 74 R C 2.510 178.858 176.300 0.080 0.000 1.144 74 R CA 3.336 59.475 56.100 0.066 0.000 0.961 74 R CB -2.482 27.846 30.300 0.047 0.000 0.877 74 R HN 0.659 nan 8.270 nan 0.000 0.444 75 Q N -0.415 119.434 119.800 0.081 0.000 2.368 75 Q HA 0.165 4.505 4.340 0.000 0.000 0.210 75 Q C 2.372 178.420 176.000 0.080 0.000 0.982 75 Q CA 1.726 57.574 55.803 0.076 0.000 0.884 75 Q CB -0.483 28.297 28.738 0.069 0.000 0.933 75 Q HN 0.591 nan 8.270 nan 0.000 0.460 76 V N -0.593 119.380 119.914 0.098 0.000 3.431 76 V HA 0.190 4.310 4.120 0.000 0.000 0.253 76 V C 0.648 176.795 176.094 0.087 0.000 1.184 76 V CA 0.712 63.057 62.300 0.075 0.000 1.104 76 V CB 0.470 32.357 31.823 0.107 0.000 0.799 76 V HN 0.728 nan 8.190 nan 0.000 0.462 77 L N -0.623 120.668 121.223 0.114 0.000 2.325 77 L HA 0.952 5.292 4.340 0.000 0.000 0.278 77 L C -0.017 176.956 176.870 0.172 0.000 1.023 77 L CA -0.268 54.642 54.840 0.116 0.000 0.811 77 L CB 1.059 43.156 42.059 0.063 0.000 1.249 77 L HN -0.039 nan 8.230 nan 0.000 0.431 78 G N 0.648 109.538 108.800 0.150 0.000 2.454 78 G HA2 0.602 4.562 3.960 0.000 0.000 0.329 78 G HA3 0.602 4.562 3.960 0.000 0.000 0.329 78 G C -1.279 173.570 174.900 -0.083 0.000 1.177 78 G CA -0.633 44.552 45.100 0.142 0.000 0.951 78 G HN 0.774 nan 8.290 nan 0.000 0.485 79 S N -0.446 115.258 115.700 0.007 0.000 2.561 79 S HA 0.524 4.994 4.470 0.000 0.000 0.303 79 S C 1.205 175.759 174.600 -0.076 0.000 1.110 79 S CA 0.208 58.327 58.200 -0.134 0.000 1.034 79 S CB 1.355 64.529 63.200 -0.044 0.000 1.010 79 S HN 1.174 nan 8.310 nan 0.000 0.482 80 A N 3.652 126.286 122.820 -0.309 0.000 1.948 80 A HA -0.117 4.203 4.320 0.000 0.000 0.220 80 A C 2.220 179.805 177.584 0.002 0.000 1.177 80 A CA 2.724 54.703 52.037 -0.097 0.000 0.636 80 A CB -1.547 17.337 19.000 -0.192 0.000 0.815 80 A HN 1.010 nan 8.150 nan 0.000 0.449 81 T N -2.729 111.803 114.554 -0.037 0.000 2.684 81 T HA 0.048 4.398 4.350 0.000 0.000 0.253 81 T C 1.987 176.697 174.700 0.016 0.000 1.057 81 T CA 1.822 63.917 62.100 -0.007 0.000 1.162 81 T CB -0.648 68.208 68.868 -0.021 0.000 0.868 81 T HN 0.541 nan 8.240 nan 0.000 0.409 82 R N 1.302 121.812 120.500 0.017 0.000 2.328 82 R HA 0.178 4.518 4.340 0.000 0.000 0.200 82 R C 0.661 176.998 176.300 0.061 0.000 0.983 82 R CA 0.879 56.998 56.100 0.032 0.000 1.062 82 R CB -1.007 29.308 30.300 0.026 0.000 0.956 82 R HN 0.626 nan 8.270 nan 0.000 0.479 83 D N 1.046 121.502 120.400 0.093 0.000 2.607 83 D HA 0.135 4.775 4.640 0.000 0.000 0.318 83 D C -0.488 175.821 176.300 0.015 0.000 1.212 83 D CA -0.333 53.729 54.000 0.102 0.000 0.861 83 D CB 0.795 41.778 40.800 0.305 0.000 1.064 83 D HN 0.214 nan 8.370 nan 0.000 0.500 84 Q N 0.381 120.173 119.800 -0.014 0.000 2.479 84 Q HA 0.081 4.421 4.340 0.000 0.000 0.267 84 Q C 0.905 176.837 176.000 -0.112 0.000 1.071 84 Q CA 0.434 56.211 55.803 -0.043 0.000 0.935 84 Q CB -0.139 28.580 28.738 -0.031 0.000 1.295 84 Q HN 0.607 nan 8.270 nan 0.000 0.476 85 E N 1.109 121.247 120.200 -0.104 0.000 1.821 85 E HA -0.285 4.065 4.350 0.000 0.000 0.172 85 E C 0.625 177.083 176.600 -0.235 0.000 1.277 85 E CA 1.757 58.073 56.400 -0.139 0.000 0.613 85 E CB -1.681 27.961 29.700 -0.097 0.000 1.032 85 E HN 0.596 nan 8.360 nan 0.000 0.289 86 Q N -1.024 118.547 119.800 -0.382 0.000 2.330 86 Q HA 0.324 4.664 4.340 0.000 0.000 0.254 86 Q C 1.958 177.417 176.000 -0.902 0.000 0.777 86 Q CA 0.296 55.661 55.803 -0.730 0.000 0.972 86 Q CB 0.215 28.445 28.738 -0.846 0.000 1.236 86 Q HN 0.552 nan 8.270 nan 0.000 0.508 87 L N 1.234 122.198 121.223 -0.432 0.000 2.051 87 L HA -0.289 4.051 4.340 0.000 0.000 0.214 87 L C 2.422 179.278 176.870 -0.025 0.000 1.076 87 L CA 1.968 56.798 54.840 -0.016 0.000 0.758 87 L CB -0.393 41.713 42.059 0.077 0.000 0.890 87 L HN 0.408 nan 8.230 nan 0.000 0.433 88 Q N 0.026 119.758 119.800 -0.114 0.000 2.020 88 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 88 Q C 2.190 178.136 176.000 -0.090 0.000 0.982 88 Q CA 2.303 58.052 55.803 -0.091 0.000 0.838 88 Q CB -0.372 28.305 28.738 -0.102 0.000 0.899 88 Q HN 0.444 nan 8.270 nan 0.000 0.423 89 A N -0.581 122.135 122.820 -0.174 0.000 1.933 89 A HA -0.168 4.152 4.320 0.000 0.000 0.218 89 A C 1.830 179.422 177.584 0.013 0.000 1.175 89 A CA 1.532 53.488 52.037 -0.135 0.000 0.628 89 A CB -1.066 17.785 19.000 -0.248 0.000 0.814 89 A HN 0.611 nan 8.150 nan 0.000 0.444 90 W N -0.330 120.954 121.300 -0.026 0.000 2.407 90 W HA -0.003 4.657 4.660 0.000 0.000 0.305 90 W C 2.214 178.699 176.519 -0.056 0.000 1.196 90 W CA 0.707 58.029 57.345 -0.040 0.000 1.311 90 W CB -1.207 28.250 29.460 -0.005 0.000 1.135 90 W HN 0.635 nan 8.180 nan 0.000 0.514 91 E N 0.414 120.723 120.200 0.181 0.000 2.114 91 E HA -0.223 4.127 4.350 0.000 0.000 0.199 91 E C 2.150 178.750 176.600 -0.001 0.000 1.008 91 E CA 2.548 58.980 56.400 0.054 0.000 0.810 91 E CB -0.152 29.552 29.700 0.007 0.000 0.739 91 E HN -0.043 nan 8.360 nan 0.000 0.456 92 S N 0.102 115.802 115.700 -0.001 0.000 2.355 92 S HA -0.181 4.289 4.470 0.000 0.000 0.222 92 S C 1.824 176.450 174.600 0.043 0.000 1.031 92 S CA 1.249 59.452 58.200 0.005 0.000 0.993 92 S CB -0.324 62.875 63.200 -0.002 0.000 0.859 92 S HN 0.310 nan 8.310 nan 0.000 0.453 93 E N 1.399 121.628 120.200 0.049 0.000 2.085 93 E HA -0.097 4.253 4.350 0.000 0.000 0.194 93 E C 2.028 178.621 176.600 -0.011 0.000 0.994 93 E CA 1.564 57.984 56.400 0.034 0.000 0.801 93 E CB -0.922 28.811 29.700 0.055 0.000 0.743 93 E HN 0.412 nan 8.360 nan 0.000 0.453 94 G N 0.477 109.268 108.800 -0.015 0.000 2.421 94 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 94 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 94 G C 1.568 176.418 174.900 -0.083 0.000 1.171 94 G CA 1.009 46.079 45.100 -0.050 0.000 0.775 94 G HN 0.321 nan 8.290 nan 0.000 0.543 95 L N 0.914 122.082 121.223 -0.092 0.000 2.217 95 L HA -0.006 4.334 4.340 0.000 0.000 0.211 95 L C 3.056 179.728 176.870 -0.330 0.000 1.107 95 L CA 1.069 55.825 54.840 -0.140 0.000 0.783 95 L CB -0.272 41.750 42.059 -0.062 0.000 0.919 95 L HN 0.379 nan 8.230 nan 0.000 0.442 96 S N -0.755 114.737 115.700 -0.346 0.000 2.402 96 S HA -0.169 4.301 4.470 0.000 0.000 0.229 96 S C 2.024 176.460 174.600 -0.273 0.000 1.021 96 S CA 0.973 58.854 58.200 -0.532 0.000 0.974 96 S CB 0.033 63.181 63.200 -0.086 0.000 0.800 96 S HN 0.380 nan 8.310 nan 0.000 0.484 97 Q N 0.695 120.406 119.800 -0.148 0.000 2.033 97 Q HA 0.101 4.441 4.340 0.000 0.000 0.196 97 Q C 2.306 178.262 176.000 -0.072 0.000 0.970 97 Q CA 1.262 57.021 55.803 -0.072 0.000 0.828 97 Q CB -0.598 28.125 28.738 -0.025 0.000 0.895 97 Q HN 0.596 nan 8.270 nan 0.000 0.440 98 I N 0.717 121.235 120.570 -0.087 0.000 2.091 98 I HA -0.342 3.828 4.170 0.000 0.000 0.239 98 I C 2.595 178.660 176.117 -0.086 0.000 1.061 98 I CA 1.530 62.786 61.300 -0.072 0.000 1.317 98 I CB -0.490 37.458 38.000 -0.087 0.000 1.031 98 I HN 0.167 nan 8.210 nan 0.000 0.401 99 S N 0.112 115.719 115.700 -0.155 0.000 2.413 99 S HA -0.294 4.176 4.470 0.000 0.000 0.237 99 S C 1.754 176.305 174.600 -0.081 0.000 1.044 99 S CA 1.762 59.873 58.200 -0.148 0.000 1.024 99 S CB -0.315 62.682 63.200 -0.339 0.000 0.829 99 S HN 0.516 nan 8.310 nan 0.000 0.475 100 Q N 0.445 120.199 119.800 -0.078 0.000 2.280 100 Q HA 0.266 4.606 4.340 0.000 0.000 0.202 100 Q C -0.157 175.837 176.000 -0.010 0.000 0.903 100 Q CA -0.173 55.612 55.803 -0.030 0.000 0.948 100 Q CB 0.075 28.798 28.738 -0.024 0.000 1.058 100 Q HN 0.539 nan 8.270 nan 0.000 0.493 101 N N 0.850 119.543 118.700 -0.012 0.000 2.747 101 N HA -0.195 4.545 4.740 0.000 0.000 0.249 101 N C -0.221 175.302 175.510 0.021 0.000 1.107 101 N CA 0.911 53.965 53.050 0.006 0.000 0.707 101 N CB -0.616 37.877 38.487 0.011 0.000 1.054 101 N HN 0.396 nan 8.380 nan 0.000 0.555 102 K N -0.079 120.331 120.400 0.017 0.000 2.387 102 K HA 0.243 4.563 4.320 0.000 0.000 0.203 102 K C 0.077 176.707 176.600 0.049 0.000 1.030 102 K CA 0.146 56.453 56.287 0.033 0.000 1.099 102 K CB 1.215 33.730 32.500 0.025 0.000 0.863 102 K HN -0.060 nan 8.250 nan 0.000 0.529 103 V N 0.937 120.881 119.914 0.050 0.000 2.769 103 V HA 0.704 4.824 4.120 0.000 0.000 0.312 103 V C -0.751 175.403 176.094 0.100 0.000 1.061 103 V CA -0.979 61.365 62.300 0.073 0.000 0.931 103 V CB 1.764 33.621 31.823 0.056 0.000 1.010 103 V HN 0.165 nan 8.190 nan 0.000 0.433 104 A N 2.824 125.733 122.820 0.149 0.000 2.539 104 A HA 0.933 5.253 4.320 0.000 0.000 0.296 104 A C -0.917 176.827 177.584 0.266 0.000 1.073 104 A CA -0.549 51.618 52.037 0.215 0.000 0.700 104 A CB 2.140 21.341 19.000 0.335 0.000 1.296 104 A HN 1.485 nan 8.150 nan 0.000 0.405 105 V N -0.708 119.394 119.914 0.312 0.000 2.667 105 V HA 0.882 5.002 4.120 0.000 0.000 0.308 105 V C -0.766 175.654 176.094 0.545 0.000 1.048 105 V CA -0.798 61.733 62.300 0.385 0.000 0.928 105 V CB 1.309 33.314 31.823 0.303 0.000 1.004 105 V HN 1.141 nan 8.190 nan 0.000 0.444 106 L N 5.104 126.623 121.223 0.493 0.000 2.372 106 L HA 0.724 5.064 4.340 0.000 0.000 0.273 106 L C -1.047 176.031 176.870 0.347 0.000 0.989 106 L CA -0.540 54.575 54.840 0.458 0.000 0.841 106 L CB 1.432 43.695 42.059 0.340 0.000 1.225 106 L HN 0.883 nan 8.230 nan 0.000 0.414 107 L N 5.763 127.165 121.223 0.298 0.000 2.287 107 L HA 0.538 4.878 4.340 0.000 0.000 0.287 107 L C -1.123 175.710 176.870 -0.062 0.000 1.022 107 L CA -0.286 54.543 54.840 -0.018 0.000 0.814 107 L CB 1.325 43.487 42.059 0.172 0.000 1.217 107 L HN 0.527 nan 8.230 nan 0.000 0.420 108 L N 6.195 127.323 121.223 -0.157 0.000 2.404 108 L HA 0.490 4.830 4.340 0.000 0.000 0.277 108 L C 0.690 177.499 176.870 -0.103 0.000 1.184 108 L CA 0.243 55.022 54.840 -0.100 0.000 1.013 108 L CB -0.370 41.651 42.059 -0.064 0.000 1.318 108 L HN 0.796 nan 8.230 nan 0.000 0.435 109 A N 1.662 124.450 122.820 -0.054 0.000 2.332 109 A HA 0.676 4.996 4.320 0.000 0.000 0.258 109 A C 1.005 178.574 177.584 -0.025 0.000 1.087 109 A CA 0.237 52.276 52.037 0.003 0.000 0.802 109 A CB 0.336 19.426 19.000 0.151 0.000 1.042 109 A HN 0.651 nan 8.150 nan 0.000 0.489 110 G N 0.076 108.860 108.800 -0.027 0.000 3.229 110 G HA2 0.501 4.461 3.960 0.000 0.000 0.165 110 G HA3 0.501 4.461 3.960 0.000 0.000 0.165 110 G C 0.557 175.446 174.900 -0.017 0.000 1.753 110 G CA 0.336 45.417 45.100 -0.031 0.000 1.054 110 G HN 1.264 nan 8.290 nan 0.000 0.544 111 G N -1.632 107.157 108.800 -0.018 0.000 3.302 111 G HA2 0.478 4.438 3.960 0.000 0.000 0.170 111 G HA3 0.478 4.438 3.960 0.000 0.000 0.170 111 G C -0.476 174.416 174.900 -0.014 0.000 1.119 111 G CA -0.470 44.625 45.100 -0.009 0.000 0.826 111 G HN 0.542 nan 8.290 nan 0.000 0.646 112 Q N -0.233 119.554 119.800 -0.021 0.000 2.421 112 Q HA 0.390 4.730 4.340 0.000 0.000 0.255 112 Q C 0.573 176.527 176.000 -0.077 0.000 1.013 112 Q CA 0.117 55.895 55.803 -0.042 0.000 0.895 112 Q CB 0.979 29.691 28.738 -0.044 0.000 1.271 112 Q HN 0.504 nan 8.270 nan 0.000 0.460 113 G N 1.397 110.120 108.800 -0.129 0.000 3.316 113 G HA2 0.043 4.003 3.960 0.000 0.000 0.255 113 G HA3 0.043 4.003 3.960 0.000 0.000 0.255 113 G C 0.564 175.368 174.900 -0.160 0.000 0.880 113 G CA -0.257 44.742 45.100 -0.167 0.000 1.956 113 G HN 0.548 nan 8.290 nan 0.000 0.634 114 T N 1.080 115.568 114.554 -0.110 0.000 2.732 114 T HA -0.073 4.277 4.350 0.000 0.000 0.261 114 T C 3.008 177.656 174.700 -0.086 0.000 1.040 114 T CA 1.626 63.673 62.100 -0.088 0.000 1.145 114 T CB -0.044 68.789 68.868 -0.059 0.000 0.866 114 T HN 0.553 nan 8.240 nan 0.000 0.427 115 R N 1.073 121.523 120.500 -0.083 0.000 2.211 115 R HA 0.082 4.422 4.340 0.000 0.000 0.240 115 R C 2.239 178.475 176.300 -0.107 0.000 1.144 115 R CA 1.337 57.389 56.100 -0.081 0.000 0.992 115 R CB -1.690 28.565 30.300 -0.075 0.000 0.869 115 R HN 0.540 nan 8.270 nan 0.000 0.462 116 L N -1.310 119.825 121.223 -0.145 0.000 2.446 116 L HA 0.246 4.586 4.340 0.000 0.000 0.219 116 L C 1.677 178.476 176.870 -0.119 0.000 1.116 116 L CA 0.734 55.463 54.840 -0.184 0.000 0.844 116 L CB 0.220 42.103 42.059 -0.293 0.000 0.970 116 L HN 0.609 nan 8.230 nan 0.000 0.457 117 G N 0.491 109.228 108.800 -0.104 0.000 2.140 117 G HA2 -0.195 3.765 3.960 0.000 0.000 0.211 117 G HA3 -0.195 3.765 3.960 0.000 0.000 0.211 117 G C -0.259 174.583 174.900 -0.096 0.000 1.013 117 G CA 0.003 45.059 45.100 -0.074 0.000 0.705 117 G HN 0.104 nan 8.290 nan 0.000 0.508 118 V N -0.064 119.747 119.914 -0.170 0.000 3.007 118 V HA 0.730 4.850 4.120 0.000 0.000 0.311 118 V C 1.259 177.168 176.094 -0.308 0.000 1.120 118 V CA 0.342 62.457 62.300 -0.308 0.000 0.980 118 V CB 1.958 33.457 31.823 -0.540 0.000 1.033 118 V HN 0.799 nan 8.190 nan 0.000 0.429 119 S N 1.917 117.444 115.700 -0.287 0.000 2.483 119 S HA 0.079 4.549 4.470 0.000 0.000 0.221 119 S C 0.546 175.102 174.600 -0.073 0.000 1.030 119 S CA 0.230 58.358 58.200 -0.121 0.000 0.925 119 S CB -0.235 62.955 63.200 -0.017 0.000 0.795 119 S HN 0.760 nan 8.310 nan 0.000 0.511 120 Y N 2.422 122.733 120.300 0.020 0.000 2.326 120 Y HA 0.693 5.243 4.550 0.000 0.000 0.333 120 Y C -2.702 173.201 175.900 0.006 0.000 1.240 120 Y CA -3.534 54.573 58.100 0.010 0.000 1.365 120 Y CB -0.770 37.692 38.460 0.004 0.000 1.289 120 Y HN -0.035 nan 8.280 nan 0.000 0.548 121 P HA 0.048 nan 4.420 nan 0.000 0.272 121 P C -0.892 176.475 177.300 0.113 0.000 1.223 121 P CA -0.502 62.657 63.100 0.097 0.000 0.784 121 P CB 0.917 32.686 31.700 0.114 0.000 0.923 122 K N 1.351 121.750 120.400 -0.002 0.000 2.382 122 K HA 0.410 4.730 4.320 0.000 0.000 0.275 122 K C 0.516 177.002 176.600 -0.191 0.000 1.009 122 K CA 0.658 56.919 56.287 -0.042 0.000 0.970 122 K CB -0.422 32.012 32.500 -0.110 0.000 0.934 122 K HN 0.844 nan 8.250 nan 0.000 0.479 126 D N 3.821 124.007 120.400 -0.358 0.000 2.392 126 D HA 0.314 4.954 4.640 0.000 0.000 0.228 126 D C 0.601 176.768 176.300 -0.222 0.000 1.074 126 D CA -0.270 53.607 54.000 -0.204 0.000 0.838 126 D CB 1.552 42.261 40.800 -0.151 0.000 1.067 126 D HN 0.424 nan 8.370 nan 0.000 0.511 127 V N 1.980 121.887 119.914 -0.013 0.000 3.573 127 V HA 0.346 4.466 4.120 0.000 0.000 0.270 127 V C 1.349 177.369 176.094 -0.123 0.000 1.221 127 V CA 0.535 62.860 62.300 0.042 0.000 1.163 127 V CB -0.724 31.114 31.823 0.025 0.000 0.847 127 V HN 0.800 nan 8.190 nan 0.000 0.468 128 G N 0.189 108.833 108.800 -0.261 0.000 2.132 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.228 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.228 128 G C -0.086 174.513 174.900 -0.501 0.000 1.000 128 G CA 0.089 44.920 45.100 -0.448 0.000 0.693 128 G HN 0.581 nan 8.290 nan 0.000 0.515 129 L N 0.341 121.321 121.223 -0.404 0.000 2.554 129 L HA 0.056 4.396 4.340 0.000 0.000 0.293 129 L C 0.184 176.842 176.870 -0.353 0.000 1.252 129 L CA -0.628 54.026 54.840 -0.310 0.000 0.862 129 L CB 0.312 42.247 42.059 -0.207 0.000 1.113 129 L HN 0.023 nan 8.230 nan 0.000 0.510 130 P HA -0.199 nan 4.420 nan 0.000 0.217 130 P C 1.377 178.728 177.300 0.086 0.000 1.148 130 P CA 1.639 64.730 63.100 -0.016 0.000 0.828 130 P CB 0.062 31.764 31.700 0.004 0.000 0.783 131 S N -2.255 113.460 115.700 0.025 0.000 2.461 131 S HA -0.129 4.341 4.470 0.000 0.000 0.228 131 S C 1.044 175.725 174.600 0.134 0.000 1.005 131 S CA 0.232 58.469 58.200 0.063 0.000 0.942 131 S CB -1.321 61.892 63.200 0.022 0.000 0.776 131 S HN 0.244 nan 8.310 nan 0.000 0.514 132 H N 0.818 119.861 119.070 -0.045 0.000 2.861 132 H HA -0.097 4.459 4.556 0.000 0.000 0.289 132 H C -0.539 174.757 175.328 -0.052 0.000 1.176 132 H CA 1.151 57.167 56.048 -0.053 0.000 1.146 132 H CB -1.719 28.012 29.762 -0.051 0.000 1.330 132 H HN 0.607 nan 8.280 nan 0.000 0.379 133 K N 1.671 122.077 120.400 0.009 0.000 2.270 133 K HA 0.156 4.476 4.320 0.000 0.000 0.276 133 K C 1.186 177.767 176.600 -0.031 0.000 1.023 133 K CA 0.422 56.694 56.287 -0.026 0.000 0.955 133 K CB 0.802 33.263 32.500 -0.066 0.000 0.975 133 K HN 0.245 nan 8.250 nan 0.000 0.471 134 T N -0.631 113.919 114.554 -0.006 0.000 2.748 134 T HA 0.082 4.432 4.350 0.000 0.000 0.304 134 T C 1.526 176.225 174.700 -0.001 0.000 1.041 134 T CA -0.491 61.621 62.100 0.020 0.000 1.033 134 T CB 0.377 69.324 68.868 0.132 0.000 0.995 134 T HN 0.460 nan 8.240 nan 0.000 0.536 135 L N -0.443 120.773 121.223 -0.012 0.000 2.046 135 L HA 0.010 4.350 4.340 0.000 0.000 0.208 135 L C 2.597 179.528 176.870 0.102 0.000 1.077 135 L CA 1.203 56.040 54.840 -0.005 0.000 0.747 135 L CB -0.732 41.286 42.059 -0.068 0.000 0.896 135 L HN 0.534 nan 8.230 nan 0.000 0.432 136 F N 0.613 120.658 119.950 0.159 0.000 2.065 136 F HA -0.310 4.217 4.527 0.000 0.000 0.298 136 F C 2.874 178.703 175.800 0.047 0.000 1.112 136 F CA 1.874 60.059 58.000 0.308 0.000 1.212 136 F CB -0.900 38.348 39.000 0.415 0.000 0.975 136 F HN 0.133 nan 8.300 nan 0.000 0.476 137 Q N 0.378 120.010 119.800 -0.281 0.000 2.061 137 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 137 Q C 2.321 178.114 176.000 -0.345 0.000 0.984 137 Q CA 2.097 57.249 55.803 -1.086 0.000 0.846 137 Q CB -0.425 27.587 28.738 -1.210 0.000 0.902 137 Q HN 0.442 nan 8.270 nan 0.000 0.421 138 I N 0.624 121.117 120.570 -0.130 0.000 2.194 138 I HA -0.371 3.799 4.170 0.000 0.000 0.246 138 I C 2.468 178.608 176.117 0.037 0.000 1.093 138 I CA 1.697 62.981 61.300 -0.027 0.000 1.355 138 I CB -0.176 37.825 38.000 0.001 0.000 1.046 138 I HN 0.371 nan 8.210 nan 0.000 0.413 139 Q N -0.023 119.862 119.800 0.141 0.000 2.123 139 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 139 Q C 2.483 178.486 176.000 0.005 0.000 0.966 139 Q CA 1.337 57.245 55.803 0.175 0.000 0.845 139 Q CB -0.263 28.762 28.738 0.479 0.000 0.907 139 Q HN 0.581 nan 8.270 nan 0.000 0.439 140 A N 1.587 124.493 122.820 0.143 0.000 1.908 140 A HA -0.258 4.062 4.320 0.000 0.000 0.218 140 A C 1.803 179.415 177.584 0.047 0.000 1.181 140 A CA 1.652 53.751 52.037 0.104 0.000 0.627 140 A CB -0.396 18.913 19.000 0.514 0.000 0.818 140 A HN 0.334 nan 8.150 nan 0.000 0.445 141 E N -0.914 119.310 120.200 0.041 0.000 2.208 141 E HA -0.105 4.245 4.350 0.000 0.000 0.193 141 E C 2.306 178.953 176.600 0.079 0.000 0.988 141 E CA 0.513 56.952 56.400 0.065 0.000 0.828 141 E CB -0.088 29.637 29.700 0.042 0.000 0.763 141 E HN 0.551 nan 8.360 nan 0.000 0.478 142 R N 0.494 121.035 120.500 0.069 0.000 2.066 142 R HA -0.073 4.267 4.340 0.000 0.000 0.232 142 R C 2.400 178.782 176.300 0.136 0.000 1.131 142 R CA 0.963 57.159 56.100 0.161 0.000 0.955 142 R CB -0.290 30.077 30.300 0.113 0.000 0.851 142 R HN 0.140 nan 8.270 nan 0.000 0.432 143 I N 0.830 121.384 120.570 -0.027 0.000 2.091 143 I HA -0.352 3.818 4.170 0.000 0.000 0.239 143 I C 2.412 178.521 176.117 -0.013 0.000 1.061 143 I CA 1.326 62.574 61.300 -0.087 0.000 1.317 143 I CB -0.327 37.515 38.000 -0.265 0.000 1.031 143 I HN 0.133 nan 8.210 nan 0.000 0.401 144 L N 0.897 122.134 121.223 0.023 0.000 2.012 144 L HA -0.258 4.082 4.340 0.000 0.000 0.210 144 L C 2.513 179.416 176.870 0.055 0.000 1.073 144 L CA 1.867 56.740 54.840 0.055 0.000 0.748 144 L CB -0.478 41.638 42.059 0.095 0.000 0.891 144 L HN 0.097 nan 8.230 nan 0.000 0.431 145 K N -0.108 120.341 120.400 0.081 0.000 2.020 145 K HA -0.202 4.118 4.320 0.000 0.000 0.212 145 K C 1.916 178.530 176.600 0.024 0.000 1.050 145 K CA 2.083 58.421 56.287 0.086 0.000 0.929 145 K CB -0.712 31.888 32.500 0.167 0.000 0.714 145 K HN 0.404 nan 8.250 nan 0.000 0.443 146 L N 0.373 121.576 121.223 -0.033 0.000 2.093 146 L HA -0.190 4.150 4.340 0.000 0.000 0.208 146 L C 2.559 179.389 176.870 -0.068 0.000 1.085 146 L CA 1.424 56.181 54.840 -0.138 0.000 0.755 146 L CB -0.500 41.410 42.059 -0.248 0.000 0.904 146 L HN 0.320 nan 8.230 nan 0.000 0.435 147 Q N -0.326 119.455 119.800 -0.032 0.000 2.170 147 Q HA -0.244 4.096 4.340 0.000 0.000 0.203 147 Q C 2.191 178.194 176.000 0.004 0.000 0.976 147 Q CA 1.321 57.117 55.803 -0.012 0.000 0.858 147 Q CB -0.136 28.604 28.738 0.003 0.000 0.907 147 Q HN 0.597 nan 8.270 nan 0.000 0.433 148 Q N 0.398 120.206 119.800 0.013 0.000 2.020 148 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 148 Q C 2.094 178.103 176.000 0.016 0.000 0.974 148 Q CA 0.958 56.772 55.803 0.019 0.000 0.829 148 Q CB -0.007 28.749 28.738 0.030 0.000 0.894 148 Q HN 0.357 nan 8.270 nan 0.000 0.433 149 L N 0.191 121.425 121.223 0.017 0.000 2.191 149 L HA -0.151 4.189 4.340 0.000 0.000 0.212 149 L C 2.358 179.301 176.870 0.121 0.000 1.103 149 L CA 0.718 55.592 54.840 0.057 0.000 0.769 149 L CB -0.515 41.568 42.059 0.041 0.000 0.908 149 L HN 0.243 nan 8.230 nan 0.000 0.438 150 A N -0.046 122.808 122.820 0.056 0.000 1.854 150 A HA -0.222 4.098 4.320 0.000 0.000 0.214 150 A C 2.251 179.897 177.584 0.104 0.000 1.192 150 A CA 1.431 53.506 52.037 0.064 0.000 0.611 150 A CB -0.475 18.505 19.000 -0.033 0.000 0.832 150 A HN 0.403 nan 8.150 nan 0.000 0.442 151 E N 0.118 120.350 120.200 0.054 0.000 2.130 151 E HA -0.280 4.070 4.350 0.000 0.000 0.196 151 E C 2.036 178.659 176.600 0.038 0.000 0.998 151 E CA 1.660 58.090 56.400 0.051 0.000 0.806 151 E CB -0.130 29.585 29.700 0.026 0.000 0.738 151 E HN 0.643 nan 8.360 nan 0.000 0.459 152 K N -0.432 119.969 120.400 0.001 0.000 2.097 152 K HA -0.175 4.145 4.320 0.000 0.000 0.205 152 K C 1.660 178.168 176.600 -0.154 0.000 1.050 152 K CA 1.462 57.685 56.287 -0.108 0.000 0.938 152 K CB -0.088 32.293 32.500 -0.198 0.000 0.718 152 K HN 0.289 nan 8.250 nan 0.000 0.442 153 H N -1.467 117.646 119.070 0.072 0.000 2.575 153 H HA 0.062 4.618 4.556 0.000 0.000 0.267 153 H C 0.504 175.807 175.328 -0.042 0.000 0.966 153 H CA 0.668 56.745 56.048 0.049 0.000 1.165 153 H CB 0.607 30.433 29.762 0.107 0.000 1.433 153 H HN 0.397 nan 8.280 nan 0.000 0.544 154 H N -2.034 117.077 119.070 0.069 0.000 3.540 154 H HA 0.222 4.778 4.556 0.000 0.000 0.259 154 H C 1.672 177.010 175.328 0.017 0.000 1.197 154 H CA 0.420 56.492 56.048 0.040 0.000 1.136 154 H CB 1.207 30.992 29.762 0.038 0.000 1.605 154 H HN 0.372 nan 8.280 nan 0.000 0.657 155 G N -0.129 108.727 108.800 0.094 0.000 2.220 155 G HA2 -0.373 3.587 3.960 0.000 0.000 0.269 155 G HA3 -0.373 3.587 3.960 0.000 0.000 0.269 155 G C 0.401 175.330 174.900 0.049 0.000 0.977 155 G CA 0.636 45.764 45.100 0.045 0.000 0.634 155 G HN 0.818 nan 8.290 nan 0.000 0.539 156 N N 0.167 118.910 118.700 0.072 0.000 2.430 156 N HA 0.667 5.407 4.740 0.000 0.000 0.292 156 N C 0.033 175.564 175.510 0.036 0.000 1.051 156 N CA 0.319 53.399 53.050 0.050 0.000 0.917 156 N CB 0.942 39.461 38.487 0.054 0.000 1.164 156 N HN 0.619 nan 8.380 nan 0.000 0.484 157 K N 0.423 120.838 120.400 0.025 0.000 2.350 157 K HA 0.505 4.825 4.320 0.000 0.000 0.279 157 K C -0.212 176.396 176.600 0.013 0.000 1.027 157 K CA -0.215 56.083 56.287 0.019 0.000 0.969 157 K CB -0.007 32.503 32.500 0.018 0.000 0.954 157 K HN 0.934 nan 8.250 nan 0.000 0.474 158 C N 0.350 119.656 119.300 0.009 0.000 3.288 158 C HA 0.771 5.231 4.460 0.000 0.000 0.318 158 C C -0.552 174.439 174.990 0.002 0.000 1.356 158 C CA -0.818 58.201 59.018 0.002 0.000 1.359 158 C CB 1.041 28.775 27.740 -0.010 0.000 1.688 158 C HN 0.894 nan 8.230 nan 0.000 0.467 159 T N -0.613 113.941 114.554 0.001 0.000 2.909 159 T HA 0.732 5.082 4.350 0.000 0.000 0.299 159 T C -0.994 173.707 174.700 0.002 0.000 1.073 159 T CA -0.534 61.567 62.100 0.002 0.000 0.999 159 T CB 1.395 70.264 68.868 0.002 0.000 1.098 159 T HN 0.836 nan 8.240 nan 0.000 0.477 160 I N 2.730 123.299 120.570 -0.000 0.000 2.371 160 I HA 0.396 4.566 4.170 0.000 0.000 0.282 160 I C -2.559 173.566 176.117 0.012 0.000 1.031 160 I CA -3.101 58.204 61.300 0.009 0.000 1.180 160 I CB 0.323 38.313 38.000 -0.016 0.000 1.336 160 I HN 0.450 nan 8.210 nan 0.000 0.467 161 P HA 0.039 nan 4.420 nan 0.000 0.271 161 P C -0.754 176.529 177.300 -0.029 0.000 1.218 161 P CA -0.102 62.951 63.100 -0.078 0.000 0.780 161 P CB 0.612 32.197 31.700 -0.190 0.000 0.901 162 W N 4.639 125.750 121.300 -0.315 0.000 2.363 162 W HA 0.334 4.994 4.660 0.000 0.000 0.314 162 W C -1.475 174.859 176.519 -0.309 0.000 0.994 162 W CA -0.977 56.270 57.345 -0.163 0.000 1.449 162 W CB -0.241 29.176 29.460 -0.072 0.000 1.248 162 W HN 0.330 nan 8.180 nan 0.000 0.409 163 Y N 5.899 126.380 120.300 0.302 0.000 2.336 163 Y HA 0.419 4.970 4.550 0.000 0.000 0.335 163 Y C 0.740 176.729 175.900 0.148 0.000 1.046 163 Y CA -0.035 58.177 58.100 0.186 0.000 1.198 163 Y CB 0.741 39.345 38.460 0.240 0.000 1.182 163 Y HN 0.113 nan 8.280 nan 0.000 0.502 167 S N 1.418 117.091 115.700 -0.045 0.000 2.579 167 S HA 0.395 4.865 4.470 0.000 0.000 0.275 167 S C 1.794 176.384 174.600 -0.018 0.000 1.345 167 S CA 0.314 58.498 58.200 -0.027 0.000 1.031 167 S CB 0.875 64.067 63.200 -0.014 0.000 0.892 167 S HN 1.202 nan 8.310 nan 0.000 0.529 168 G N 1.879 110.674 108.800 -0.008 0.000 2.450 168 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 168 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 168 G C 1.528 176.427 174.900 -0.000 0.000 1.130 168 G CA 0.582 45.682 45.100 -0.000 0.000 0.760 168 G HN 0.817 nan 8.290 nan 0.000 0.557 169 R N 0.326 120.826 120.500 0.001 0.000 2.112 169 R HA -0.077 4.263 4.340 0.000 0.000 0.242 169 R C 1.848 178.148 176.300 0.001 0.000 1.137 169 R CA 1.611 57.713 56.100 0.003 0.000 0.944 169 R CB -0.914 29.388 30.300 0.004 0.000 0.857 169 R HN 0.524 nan 8.270 nan 0.000 0.435 173 S N 1.064 116.733 115.700 -0.052 0.000 2.355 173 S HA -0.154 4.317 4.470 0.000 0.000 0.222 173 S C 2.315 176.921 174.600 0.010 0.000 1.031 173 S CA 1.954 60.150 58.200 -0.006 0.000 0.993 173 S CB -0.713 62.505 63.200 0.030 0.000 0.859 173 S HN 0.584 nan 8.310 nan 0.000 0.453 174 T N 2.528 117.058 114.554 -0.041 0.000 2.720 174 T HA -0.068 4.282 4.350 0.000 0.000 0.268 174 T C 1.749 176.345 174.700 -0.174 0.000 1.037 174 T CA 1.411 63.490 62.100 -0.034 0.000 1.144 174 T CB -0.274 68.530 68.868 -0.106 0.000 0.864 174 T HN 0.433 nan 8.240 nan 0.000 0.444 175 K N 0.934 121.052 120.400 -0.471 0.000 2.002 175 K HA -0.127 4.193 4.320 0.000 0.000 0.209 175 K C 2.512 179.003 176.600 -0.181 0.000 1.048 175 K CA 1.515 57.510 56.287 -0.486 0.000 0.930 175 K CB -0.165 32.098 32.500 -0.395 0.000 0.714 175 K HN 0.449 nan 8.250 nan 0.000 0.438 176 E N 0.119 120.249 120.200 -0.118 0.000 2.058 176 E HA -0.213 4.137 4.350 0.000 0.000 0.194 176 E C 1.820 178.350 176.600 -0.116 0.000 0.997 176 E CA 1.372 57.712 56.400 -0.100 0.000 0.801 176 E CB -0.219 29.446 29.700 -0.058 0.000 0.746 176 E HN 0.235 nan 8.360 nan 0.000 0.450 177 F N 0.445 120.299 119.950 -0.161 0.000 2.091 177 F HA -0.261 4.266 4.527 0.000 0.000 0.299 177 F C 1.837 177.457 175.800 -0.300 0.000 1.103 177 F CA 1.502 59.403 58.000 -0.164 0.000 1.228 177 F CB -0.275 38.722 39.000 -0.004 0.000 0.984 177 F HN -0.053 nan 8.300 nan 0.000 0.477 178 F N 0.559 120.314 119.950 -0.324 0.000 2.134 178 F HA -0.176 4.352 4.527 0.000 0.000 0.299 178 F C 2.573 177.675 175.800 -1.164 0.000 1.097 178 F CA 2.024 59.602 58.000 -0.703 0.000 1.264 178 F CB -1.133 37.622 39.000 -0.408 0.000 1.001 178 F HN -0.093 nan 8.300 nan 0.000 0.479 179 T N -0.303 113.834 114.554 -0.695 0.000 2.737 179 T HA -0.234 4.116 4.350 0.000 0.000 0.265 179 T C 1.996 176.391 174.700 -0.509 0.000 1.038 179 T CA 1.548 63.290 62.100 -0.597 0.000 1.144 179 T CB -0.301 68.425 68.868 -0.236 0.000 0.866 179 T HN 0.207 nan 8.240 nan 0.000 0.434 180 K N 0.559 120.638 120.400 -0.536 0.000 2.103 180 K HA -0.197 4.123 4.320 0.000 0.000 0.207 180 K C 1.688 177.847 176.600 -0.735 0.000 1.048 180 K CA 1.481 57.416 56.287 -0.586 0.000 0.930 180 K CB -0.169 31.951 32.500 -0.633 0.000 0.716 180 K HN 0.420 nan 8.250 nan 0.000 0.444 181 H N 0.763 119.384 119.070 -0.748 0.000 2.533 181 H HA 0.139 4.695 4.556 0.000 0.000 0.271 181 H C -0.118 174.832 175.328 -0.630 0.000 1.000 181 H CA 0.475 56.024 56.048 -0.831 0.000 1.149 181 H CB 0.249 29.072 29.762 -1.565 0.000 1.375 181 H HN 0.213 nan 8.280 nan 0.000 0.582 182 K N -0.095 120.068 120.400 -0.394 0.000 3.096 182 K HA -0.220 4.100 4.320 0.000 0.000 0.266 182 K C -0.471 176.168 176.600 0.064 0.000 1.043 182 K CA 0.424 56.650 56.287 -0.100 0.000 0.758 182 K CB -2.169 30.325 32.500 -0.009 0.000 1.260 182 K HN 0.257 nan 8.250 nan 0.000 0.481 183 F N -1.539 118.340 119.950 -0.118 0.000 3.099 183 F HA -0.316 4.211 4.527 0.000 0.000 0.276 183 F C 0.524 176.415 175.800 0.152 0.000 0.914 183 F CA 1.468 59.516 58.000 0.081 0.000 0.948 183 F CB -2.191 36.965 39.000 0.261 0.000 0.983 183 F HN 0.387 nan 8.300 nan 0.000 0.638 184 F N -1.393 118.669 119.950 0.187 0.000 3.093 184 F HA -0.174 4.353 4.527 0.000 0.000 0.283 184 F C 1.563 177.470 175.800 0.179 0.000 0.848 184 F CA 1.565 59.651 58.000 0.143 0.000 1.059 184 F CB -1.579 37.506 39.000 0.143 0.000 1.191 184 F HN 0.598 nan 8.300 nan 0.000 0.514 185 G N -1.584 107.402 108.800 0.310 0.000 2.213 185 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 185 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 185 G C 0.350 175.388 174.900 0.230 0.000 0.992 185 G CA -0.099 45.142 45.100 0.235 0.000 0.632 185 G HN 0.491 nan 8.290 nan 0.000 0.511 186 L N -0.021 121.388 121.223 0.310 0.000 2.482 186 L HA 0.553 4.893 4.340 0.000 0.000 0.242 186 L C 0.887 177.855 176.870 0.162 0.000 1.210 186 L CA -0.491 54.493 54.840 0.241 0.000 0.819 186 L CB 0.344 42.599 42.059 0.327 0.000 1.203 186 L HN 0.001 nan 8.230 nan 0.000 0.495 187 K N 0.133 120.550 120.400 0.029 0.000 2.159 187 K HA 0.160 4.480 4.320 0.000 0.000 0.266 187 K C 0.454 176.825 176.600 -0.381 0.000 0.975 187 K CA -0.539 55.688 56.287 -0.099 0.000 0.865 187 K CB 1.912 34.376 32.500 -0.060 0.000 1.087 187 K HN 0.328 nan 8.250 nan 0.000 0.446 188 K N 2.410 122.417 120.400 -0.655 0.000 2.144 188 K HA -0.291 4.029 4.320 0.000 0.000 0.209 188 K C 0.921 177.218 176.600 -0.505 0.000 1.047 188 K CA 1.925 57.579 56.287 -1.054 0.000 0.927 188 K CB 0.146 32.303 32.500 -0.571 0.000 0.716 188 K HN 0.573 nan 8.250 nan 0.000 0.454 189 E N -0.140 119.894 120.200 -0.277 0.000 2.160 189 E HA -0.157 4.193 4.350 0.000 0.000 0.195 189 E C 0.879 177.375 176.600 -0.173 0.000 0.991 189 E CA 1.013 57.312 56.400 -0.168 0.000 0.810 189 E CB 0.002 29.641 29.700 -0.102 0.000 0.742 189 E HN 0.402 nan 8.360 nan 0.000 0.466 190 N N 0.168 118.756 118.700 -0.186 0.000 2.251 190 N HA 0.059 4.799 4.740 0.000 0.000 0.217 190 N C -0.909 174.499 175.510 -0.170 0.000 1.124 190 N CA 0.182 53.143 53.050 -0.149 0.000 0.843 190 N CB 1.434 39.879 38.487 -0.069 0.000 1.024 190 N HN -0.108 nan 8.380 nan 0.000 0.501 191 V N 1.338 121.088 119.914 -0.274 0.000 2.444 191 V HA 0.378 4.498 4.120 0.000 0.000 0.294 191 V C -0.218 175.555 176.094 -0.535 0.000 1.022 191 V CA -0.711 61.349 62.300 -0.400 0.000 0.850 191 V CB 2.399 33.985 31.823 -0.395 0.000 0.992 191 V HN -0.247 nan 8.190 nan 0.000 0.426 192 V N 5.856 125.412 119.914 -0.596 0.000 2.376 192 V HA 0.507 4.627 4.120 0.000 0.000 0.287 192 V C -0.761 175.179 176.094 -0.257 0.000 1.015 192 V CA -0.466 61.650 62.300 -0.306 0.000 0.834 192 V CB 1.444 33.196 31.823 -0.119 0.000 1.001 192 V HN 0.666 nan 8.190 nan 0.000 0.428 193 F N 6.468 126.457 119.950 0.065 0.000 2.408 193 F HA 0.773 5.300 4.527 0.000 0.000 0.344 193 F C -0.013 175.921 175.800 0.223 0.000 1.112 193 F CA -0.613 57.419 58.000 0.053 0.000 1.096 193 F CB 1.211 40.173 39.000 -0.064 0.000 1.129 193 F HN 0.530 nan 8.300 nan 0.000 0.486 194 F N 0.132 120.185 119.950 0.171 0.000 2.664 194 F HA 0.626 5.153 4.527 0.000 0.000 0.317 194 F C -1.416 174.441 175.800 0.095 0.000 1.108 194 F CA -1.389 56.682 58.000 0.117 0.000 0.957 194 F CB 1.578 40.631 39.000 0.089 0.000 1.365 194 F HN 0.410 nan 8.300 nan 0.000 0.475 195 Q N 1.763 121.596 119.800 0.056 0.000 2.312 195 Q HA 0.310 4.650 4.340 0.000 0.000 0.263 195 Q C -1.075 174.925 176.000 0.001 0.000 0.995 195 Q CA -0.847 54.942 55.803 -0.024 0.000 0.853 195 Q CB 2.103 30.874 28.738 0.055 0.000 1.300 195 Q HN 0.857 nan 8.270 nan 0.000 0.448 196 Q N 1.336 121.103 119.800 -0.055 0.000 2.340 196 Q HA 0.384 4.724 4.340 0.000 0.000 0.249 196 Q C -0.136 175.880 176.000 0.027 0.000 0.957 196 Q CA -0.063 55.734 55.803 -0.009 0.000 0.882 196 Q CB 0.930 29.645 28.738 -0.038 0.000 1.235 196 Q HN 0.857 nan 8.270 nan 0.000 0.439 200 P HA 0.438 nan 4.420 nan 0.000 0.284 200 P C -0.663 176.650 177.300 0.022 0.000 1.258 200 P CA -0.371 62.746 63.100 0.029 0.000 0.824 200 P CB 1.611 33.336 31.700 0.042 0.000 1.038 204 F N 1.519 121.516 119.950 0.078 0.000 2.250 204 F HA 0.017 4.544 4.527 0.000 0.000 0.301 204 F C 1.962 177.916 175.800 0.257 0.000 1.077 204 F CA 1.379 59.500 58.000 0.202 0.000 1.348 204 F CB -0.485 38.597 39.000 0.137 0.000 1.040 204 F HN 0.616 nan 8.300 nan 0.000 0.509 205 D N -0.863 119.657 120.400 0.201 0.000 2.340 205 D HA 0.143 4.783 4.640 0.000 0.000 0.220 205 D C 2.009 178.209 176.300 -0.166 0.000 1.039 205 D CA 1.054 55.110 54.000 0.093 0.000 0.866 205 D CB 0.119 40.935 40.800 0.026 0.000 0.913 205 D HN 0.372 nan 8.370 nan 0.000 0.523 206 G N 1.570 110.035 108.800 -0.559 0.000 2.132 206 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 206 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 206 G C 0.151 174.695 174.900 -0.595 0.000 0.989 206 G CA -0.329 43.975 45.100 -1.326 0.000 0.676 206 G HN 0.246 nan 8.290 nan 0.000 0.522 207 K N 0.382 120.573 120.400 -0.348 0.000 2.297 207 K HA 0.501 4.821 4.320 0.000 0.000 0.286 207 K C 1.016 177.554 176.600 -0.104 0.000 1.053 207 K CA -0.587 55.590 56.287 -0.183 0.000 0.940 207 K CB 1.113 33.430 32.500 -0.304 0.000 1.019 207 K HN 0.317 nan 8.250 nan 0.000 0.475 208 I N 4.224 124.832 120.570 0.062 0.000 2.710 208 I HA -0.026 4.144 4.170 0.000 0.000 0.286 208 I C 0.433 176.658 176.117 0.181 0.000 1.181 208 I CA 0.250 61.603 61.300 0.088 0.000 1.430 208 I CB 0.286 38.346 38.000 0.099 0.000 1.367 208 I HN 0.384 nan 8.210 nan 0.000 0.577 209 I N 6.658 127.275 120.570 0.078 0.000 2.412 209 I HA 0.290 4.460 4.170 0.000 0.000 0.296 209 I C -0.249 175.942 176.117 0.124 0.000 0.987 209 I CA -0.595 60.748 61.300 0.071 0.000 1.180 209 I CB 1.436 39.423 38.000 -0.022 0.000 1.340 209 I HN 0.340 nan 8.210 nan 0.000 0.455 210 L N 5.964 127.296 121.223 0.182 0.000 2.265 210 L HA 0.223 4.563 4.340 0.000 0.000 0.288 210 L C 1.367 178.340 176.870 0.171 0.000 1.058 210 L CA 0.062 55.015 54.840 0.188 0.000 0.809 210 L CB 1.291 43.514 42.059 0.273 0.000 1.179 210 L HN 0.721 nan 8.230 nan 0.000 0.429 211 E N 2.573 122.841 120.200 0.113 0.000 2.112 211 E HA -0.028 4.322 4.350 0.000 0.000 0.190 211 E C -0.099 176.521 176.600 0.033 0.000 0.979 211 E CA 0.898 57.345 56.400 0.079 0.000 0.814 211 E CB 0.537 30.268 29.700 0.052 0.000 0.762 211 E HN 0.663 nan 8.360 nan 0.000 0.460 212 E N -1.280 118.930 120.200 0.016 0.000 2.429 212 E HA 0.209 4.559 4.350 0.000 0.000 0.276 212 E C -0.023 176.518 176.600 -0.098 0.000 0.953 212 E CA -0.702 55.657 56.400 -0.069 0.000 0.787 212 E CB 1.452 31.114 29.700 -0.064 0.000 1.307 212 E HN -0.120 nan 8.360 nan 0.000 0.458 213 K N 0.948 121.157 120.400 -0.319 0.000 2.259 213 K HA -0.220 4.100 4.320 0.000 0.000 0.206 213 K C 1.018 177.635 176.600 0.028 0.000 1.044 213 K CA 1.839 57.893 56.287 -0.388 0.000 0.931 213 K CB -0.147 32.058 32.500 -0.492 0.000 0.726 213 K HN 0.433 nan 8.250 nan 0.000 0.467 214 N N -1.576 117.132 118.700 0.014 0.000 2.116 214 N HA 0.008 4.748 4.740 0.000 0.000 0.230 214 N C -0.641 174.911 175.510 0.071 0.000 1.326 214 N CA -0.051 53.042 53.050 0.073 0.000 0.867 214 N CB 0.395 38.902 38.487 0.033 0.000 1.174 214 N HN -0.068 nan 8.380 nan 0.000 0.506 215 K N 0.886 121.319 120.400 0.056 0.000 2.376 215 K HA 0.636 4.956 4.320 0.000 0.000 0.257 215 K C -0.501 176.143 176.600 0.074 0.000 0.939 215 K CA -0.604 55.717 56.287 0.058 0.000 0.809 215 K CB 1.570 34.089 32.500 0.033 0.000 1.121 215 K HN 0.068 nan 8.250 nan 0.000 0.425 216 V N 1.992 121.953 119.914 0.080 0.000 2.686 216 V HA 0.297 4.417 4.120 0.000 0.000 0.295 216 V C 1.250 177.382 176.094 0.064 0.000 1.055 216 V CA -0.330 62.019 62.300 0.082 0.000 1.050 216 V CB 1.526 33.398 31.823 0.083 0.000 0.984 216 V HN 1.017 nan 8.190 nan 0.000 0.482 220 P HA 0.233 nan 4.420 nan 0.000 0.270 220 P C -0.246 177.068 177.300 0.023 0.000 1.223 220 P CA 0.294 63.404 63.100 0.017 0.000 0.785 220 P CB 0.422 32.129 31.700 0.011 0.000 0.923 221 D N 0.011 120.427 120.400 0.027 0.000 2.328 221 D HA 0.232 4.872 4.640 0.000 0.000 0.226 221 D C 0.758 177.074 176.300 0.027 0.000 1.066 221 D CA 0.036 54.055 54.000 0.033 0.000 0.861 221 D CB -0.559 40.270 40.800 0.049 0.000 0.912 221 D HN 0.593 nan 8.370 nan 0.000 0.521 222 G N 0.075 108.895 108.800 0.034 0.000 2.662 222 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 222 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 222 G C 0.283 175.207 174.900 0.040 0.000 1.271 222 G CA -0.349 44.787 45.100 0.061 0.000 0.816 222 G HN 0.018 nan 8.290 nan 0.000 0.608 223 N N 0.095 118.833 118.700 0.062 0.000 2.192 223 N HA -0.105 4.635 4.740 0.000 0.000 0.188 223 N C 2.496 177.988 175.510 -0.029 0.000 1.013 223 N CA 2.306 55.369 53.050 0.022 0.000 0.863 223 N CB -0.380 38.133 38.487 0.043 0.000 0.990 223 N HN 1.137 nan 8.380 nan 0.000 0.430 224 G N -0.539 108.260 108.800 -0.002 0.000 2.679 224 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 224 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 224 G C 1.419 176.299 174.900 -0.033 0.000 1.137 224 G CA 0.640 45.730 45.100 -0.017 0.000 0.787 224 G HN 0.404 nan 8.290 nan 0.000 0.534 225 G N 0.765 109.546 108.800 -0.031 0.000 2.586 225 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 225 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 225 G C 1.568 176.451 174.900 -0.028 0.000 1.128 225 G CA 0.675 45.774 45.100 -0.003 0.000 0.774 225 G HN 0.395 nan 8.290 nan 0.000 0.543 226 L N 0.113 121.241 121.223 -0.157 0.000 2.010 226 L HA -0.231 4.109 4.340 0.000 0.000 0.219 226 L C 2.566 179.340 176.870 -0.160 0.000 1.077 226 L CA 1.974 56.682 54.840 -0.221 0.000 0.773 226 L CB -0.696 41.041 42.059 -0.538 0.000 0.892 226 L HN 0.352 nan 8.230 nan 0.000 0.436 227 Y N -0.695 119.652 120.300 0.079 0.000 2.220 227 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 227 Y C 2.838 178.745 175.900 0.012 0.000 1.129 227 Y CA 1.548 59.661 58.100 0.021 0.000 1.161 227 Y CB -0.781 37.664 38.460 -0.025 0.000 0.997 227 Y HN 0.197 nan 8.280 nan 0.000 0.522 228 R N 0.649 121.244 120.500 0.159 0.000 2.120 228 R HA -0.149 4.191 4.340 0.000 0.000 0.234 228 R C 2.186 178.546 176.300 0.099 0.000 1.123 228 R CA 1.152 57.319 56.100 0.111 0.000 0.975 228 R CB -0.340 30.027 30.300 0.112 0.000 0.866 228 R HN 0.357 nan 8.270 nan 0.000 0.446 229 A N 1.081 123.976 122.820 0.124 0.000 1.897 229 A HA -0.071 4.249 4.320 0.000 0.000 0.215 229 A C 2.190 179.848 177.584 0.123 0.000 1.181 229 A CA 0.836 52.989 52.037 0.193 0.000 0.620 229 A CB -0.449 18.745 19.000 0.324 0.000 0.821 229 A HN 0.305 nan 8.150 nan 0.000 0.443 230 L N -0.481 120.761 121.223 0.032 0.000 2.013 230 L HA -0.279 4.061 4.340 0.000 0.000 0.212 230 L C 3.100 179.896 176.870 -0.123 0.000 1.073 230 L CA 1.390 56.121 54.840 -0.183 0.000 0.753 230 L CB -0.613 41.369 42.059 -0.128 0.000 0.890 230 L HN 0.450 nan 8.230 nan 0.000 0.432 231 A N -0.130 122.669 122.820 -0.036 0.000 1.845 231 A HA -0.169 4.151 4.320 0.000 0.000 0.215 231 A C 2.570 180.141 177.584 -0.023 0.000 1.195 231 A CA 1.755 53.772 52.037 -0.033 0.000 0.616 231 A CB -0.995 17.999 19.000 -0.009 0.000 0.832 231 A HN 0.389 nan 8.150 nan 0.000 0.443 232 A N -0.900 121.926 122.820 0.011 0.000 1.940 232 A HA -0.249 4.071 4.320 0.000 0.000 0.221 232 A C 1.931 179.525 177.584 0.017 0.000 1.190 232 A CA 1.939 53.991 52.037 0.025 0.000 0.647 232 A CB -0.483 18.552 19.000 0.059 0.000 0.821 232 A HN 0.583 nan 8.150 nan 0.000 0.457 233 Q N -0.756 119.044 119.800 0.000 0.000 2.280 233 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 233 Q C -0.443 175.518 176.000 -0.065 0.000 0.890 233 Q CA 0.169 55.967 55.803 -0.008 0.000 0.947 233 Q CB 0.065 28.816 28.738 0.022 0.000 1.081 233 Q HN 0.759 nan 8.270 nan 0.000 0.502 234 N N 0.902 119.553 118.700 -0.081 0.000 2.735 234 N HA -0.182 4.558 4.740 0.000 0.000 0.248 234 N C 0.609 176.038 175.510 -0.135 0.000 1.083 234 N CA 0.471 53.469 53.050 -0.086 0.000 0.703 234 N CB -1.202 37.258 38.487 -0.044 0.000 1.005 234 N HN 0.271 nan 8.380 nan 0.000 0.550 235 I N -0.367 120.056 120.570 -0.245 0.000 2.361 235 I HA -0.142 4.028 4.170 0.000 0.000 0.251 235 I C 2.335 178.262 176.117 -0.317 0.000 1.133 235 I CA 0.855 61.929 61.300 -0.376 0.000 1.413 235 I CB -0.647 36.937 38.000 -0.693 0.000 1.073 235 I HN 0.086 nan 8.210 nan 0.000 0.424 236 V N 0.799 120.579 119.914 -0.224 0.000 2.379 236 V HA -0.207 3.913 4.120 0.000 0.000 0.245 236 V C 2.436 178.472 176.094 -0.098 0.000 1.044 236 V CA 1.398 63.602 62.300 -0.160 0.000 1.036 236 V CB -0.611 31.141 31.823 -0.117 0.000 0.664 236 V HN 0.275 nan 8.190 nan 0.000 0.453 237 E N 0.357 120.510 120.200 -0.078 0.000 2.097 237 E HA -0.161 4.189 4.350 0.000 0.000 0.196 237 E C 1.118 177.706 176.600 -0.020 0.000 1.000 237 E CA 1.164 57.539 56.400 -0.042 0.000 0.804 237 E CB -0.370 29.310 29.700 -0.034 0.000 0.740 237 E HN 0.727 nan 8.360 nan 0.000 0.454 241 Q N 1.944 121.759 119.800 0.025 0.000 2.297 241 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 241 Q C 1.654 177.674 176.000 0.034 0.000 0.962 241 Q CA 1.005 56.823 55.803 0.025 0.000 0.879 241 Q CB -0.051 28.700 28.738 0.021 0.000 0.947 241 Q HN 0.081 nan 8.270 nan 0.000 0.462 242 R N 0.334 120.864 120.500 0.051 0.000 2.280 242 R HA 0.036 4.376 4.340 0.000 0.000 0.207 242 R C 0.748 177.076 176.300 0.047 0.000 1.043 242 R CA 0.599 56.731 56.100 0.054 0.000 1.006 242 R CB -0.024 30.326 30.300 0.083 0.000 0.885 242 R HN 0.563 nan 8.270 nan 0.000 0.467 243 G N 1.460 110.286 108.800 0.043 0.000 2.212 243 G HA2 -0.248 3.712 3.960 0.000 0.000 0.255 243 G HA3 -0.248 3.712 3.960 0.000 0.000 0.255 243 G C 0.016 174.943 174.900 0.045 0.000 1.062 243 G CA -0.261 44.861 45.100 0.037 0.000 0.815 243 G HN 0.211 nan 8.290 nan 0.000 0.497 244 I N -0.574 120.031 120.570 0.057 0.000 2.396 244 I HA 0.237 4.407 4.170 0.000 0.000 0.292 244 I C 1.533 177.682 176.117 0.055 0.000 0.999 244 I CA -0.877 60.463 61.300 0.067 0.000 1.310 244 I CB 1.317 39.379 38.000 0.104 0.000 1.404 244 I HN 0.166 nan 8.210 nan 0.000 0.496 245 C N 2.495 121.827 119.300 0.054 0.000 2.689 245 C HA 0.171 4.631 4.460 0.000 0.000 0.336 245 C C 0.914 175.926 174.990 0.036 0.000 1.304 245 C CA 0.137 59.187 59.018 0.052 0.000 1.860 245 C CB -0.104 27.673 27.740 0.061 0.000 2.405 245 C HN 0.807 nan 8.230 nan 0.000 0.557 246 S N 0.652 116.367 115.700 0.024 0.000 2.541 246 S HA 0.689 5.159 4.470 0.000 0.000 0.280 246 S C -1.234 173.344 174.600 -0.036 0.000 1.112 246 S CA -0.276 57.871 58.200 -0.089 0.000 0.925 246 S CB 1.694 64.894 63.200 -0.000 0.000 1.067 246 S HN 0.113 nan 8.310 nan 0.000 0.479 247 I N 2.535 123.038 120.570 -0.112 0.000 2.389 247 I HA 0.295 4.465 4.170 0.000 0.000 0.288 247 I C 0.174 176.327 176.117 0.059 0.000 0.999 247 I CA -0.350 60.979 61.300 0.049 0.000 1.129 247 I CB 1.223 39.295 38.000 0.120 0.000 1.288 247 I HN 0.815 nan 8.210 nan 0.000 0.444 248 H N 5.907 125.036 119.070 0.098 0.000 2.620 248 H HA 0.507 5.063 4.556 0.000 0.000 0.313 248 H C -1.338 174.129 175.328 0.231 0.000 1.075 248 H CA -0.444 55.709 56.048 0.175 0.000 1.397 248 H CB 1.504 31.389 29.762 0.205 0.000 1.446 248 H HN 0.331 nan 8.280 nan 0.000 0.493 249 V N 7.528 127.424 119.914 -0.030 0.000 2.459 249 V HA 0.239 4.359 4.120 0.000 0.000 0.295 249 V C -0.977 175.079 176.094 -0.063 0.000 1.029 249 V CA -0.428 61.867 62.300 -0.008 0.000 0.874 249 V CB 0.942 32.767 31.823 0.004 0.000 0.985 249 V HN 0.744 nan 8.190 nan 0.000 0.438 250 Y N 3.013 123.189 120.300 -0.206 0.000 2.725 250 Y HA 0.788 5.338 4.550 0.000 0.000 0.333 250 Y C -0.927 174.981 175.900 0.013 0.000 1.242 250 Y CA -1.965 56.047 58.100 -0.146 0.000 1.059 250 Y CB 0.924 39.254 38.460 -0.216 0.000 1.306 250 Y HN 0.447 nan 8.280 nan 0.000 0.454 251 C N 1.535 120.717 119.300 -0.195 0.000 2.411 251 C HA 0.444 4.904 4.460 0.000 0.000 0.330 251 C C 1.727 176.615 174.990 -0.170 0.000 1.224 251 C CA -0.440 58.454 59.018 -0.207 0.000 1.770 251 C CB 1.417 29.142 27.740 -0.024 0.000 2.297 251 C HN 0.917 nan 8.230 nan 0.000 0.507 252 V N 2.964 122.770 119.914 -0.180 0.000 2.568 252 V HA -0.170 3.951 4.120 0.000 0.000 0.253 252 V C 2.095 178.173 176.094 -0.027 0.000 1.072 252 V CA 2.739 64.988 62.300 -0.084 0.000 1.084 252 V CB -0.464 31.273 31.823 -0.144 0.000 0.676 252 V HN 1.039 nan 8.190 nan 0.000 0.469 253 D N -0.522 119.859 120.400 -0.033 0.000 2.347 253 D HA -0.115 4.525 4.640 0.000 0.000 0.215 253 D C 0.823 177.099 176.300 -0.040 0.000 0.976 253 D CA 0.154 54.122 54.000 -0.052 0.000 0.884 253 D CB -0.536 40.227 40.800 -0.062 0.000 0.915 253 D HN 0.516 nan 8.370 nan 0.000 0.526 254 N N 1.121 119.845 118.700 0.039 0.000 2.415 254 N HA 0.051 4.791 4.740 0.000 0.000 0.246 254 N C 0.702 176.227 175.510 0.025 0.000 1.078 254 N CA -0.316 52.748 53.050 0.023 0.000 0.942 254 N CB 0.553 39.142 38.487 0.170 0.000 1.140 254 N HN 0.121 nan 8.380 nan 0.000 0.501 255 I N 3.384 123.920 120.570 -0.057 0.000 2.676 255 I HA -0.065 4.105 4.170 0.000 0.000 0.259 255 I C 0.829 176.921 176.117 -0.042 0.000 1.194 255 I CA 0.781 62.051 61.300 -0.049 0.000 1.473 255 I CB 0.319 38.261 38.000 -0.098 0.000 1.096 255 I HN 0.560 nan 8.210 nan 0.000 0.443 256 L N 0.675 121.872 121.223 -0.043 0.000 2.653 256 L HA 0.169 4.509 4.340 0.000 0.000 0.232 256 L C 0.458 177.338 176.870 0.018 0.000 1.169 256 L CA -0.328 54.495 54.840 -0.028 0.000 0.951 256 L CB 0.272 42.312 42.059 -0.032 0.000 1.181 256 L HN -0.015 nan 8.230 nan 0.000 0.460 257 V N 1.612 121.553 119.914 0.046 0.000 2.470 257 V HA 0.048 4.168 4.120 0.000 0.000 0.276 257 V C 0.639 176.721 176.094 -0.020 0.000 1.040 257 V CA -0.296 62.045 62.300 0.069 0.000 1.008 257 V CB 0.828 32.752 31.823 0.169 0.000 0.990 257 V HN 0.309 nan 8.190 nan 0.000 0.477 258 K N 6.115 126.508 120.400 -0.011 0.000 2.155 258 K HA 0.233 4.553 4.320 0.000 0.000 0.240 258 K C -0.341 176.313 176.600 0.089 0.000 1.193 258 K CA -0.293 55.973 56.287 -0.036 0.000 1.104 258 K CB 0.342 32.871 32.500 0.047 0.000 1.558 258 K HN 0.611 nan 8.250 nan 0.000 0.313 259 V N 2.167 122.089 119.914 0.013 0.000 2.539 259 V HA -0.117 4.003 4.120 0.000 0.000 0.300 259 V C 1.124 177.307 176.094 0.148 0.000 1.019 259 V CA 0.876 63.151 62.300 -0.041 0.000 1.160 259 V CB 0.023 31.747 31.823 -0.165 0.000 0.901 259 V HN 0.934 nan 8.190 nan 0.000 0.481 260 A N 4.056 126.995 122.820 0.199 0.000 2.832 260 A HA -0.200 4.120 4.320 0.000 0.000 0.280 260 A C 0.642 178.198 177.584 -0.047 0.000 1.464 260 A CA 0.802 52.865 52.037 0.043 0.000 0.804 260 A CB -1.893 17.137 19.000 0.051 0.000 1.020 260 A HN 1.154 nan 8.150 nan 0.000 0.563 261 D N -0.042 120.318 120.400 -0.066 0.000 2.661 261 D HA 0.119 4.759 4.640 0.000 0.000 0.244 261 D C -0.167 176.137 176.300 0.006 0.000 1.196 261 D CA -0.438 53.612 54.000 0.084 0.000 0.881 261 D CB 0.668 41.526 40.800 0.097 0.000 1.141 261 D HN 0.360 nan 8.370 nan 0.000 0.530 262 P HA -0.107 nan 4.420 nan 0.000 0.226 262 P C 1.096 178.392 177.300 -0.006 0.000 1.153 262 P CA 0.789 63.854 63.100 -0.058 0.000 0.777 262 P CB 0.354 31.987 31.700 -0.112 0.000 0.794 263 R N -1.173 119.364 120.500 0.061 0.000 2.062 263 R HA -0.077 4.263 4.340 0.000 0.000 0.231 263 R C 2.308 178.504 176.300 -0.173 0.000 1.136 263 R CA 1.122 57.277 56.100 0.093 0.000 0.948 263 R CB -1.187 29.265 30.300 0.252 0.000 0.845 263 R HN 0.083 nan 8.270 nan 0.000 0.430 264 F N 1.513 121.231 119.950 -0.386 0.000 2.091 264 F HA -0.190 4.337 4.527 0.000 0.000 0.299 264 F C 1.951 177.487 175.800 -0.440 0.000 1.103 264 F CA 1.355 58.977 58.000 -0.630 0.000 1.228 264 F CB -0.362 38.459 39.000 -0.298 0.000 0.984 264 F HN -0.073 nan 8.300 nan 0.000 0.477 265 I N -0.290 120.108 120.570 -0.287 0.000 2.226 265 I HA -0.233 3.937 4.170 0.000 0.000 0.245 265 I C 2.723 178.615 176.117 -0.375 0.000 1.100 265 I CA 1.388 62.510 61.300 -0.298 0.000 1.374 265 I CB -1.232 36.741 38.000 -0.046 0.000 1.057 265 I HN 0.275 nan 8.210 nan 0.000 0.413 266 G N 0.622 109.275 108.800 -0.245 0.000 2.446 266 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 266 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 266 G C 1.589 176.259 174.900 -0.383 0.000 1.168 266 G CA 0.680 45.678 45.100 -0.170 0.000 0.771 266 G HN 0.321 nan 8.290 nan 0.000 0.551 267 F N 1.446 120.828 119.950 -0.945 0.000 2.027 267 F HA -0.259 4.268 4.527 0.000 0.000 0.297 267 F C 2.780 177.986 175.800 -0.990 0.000 1.129 267 F CA 2.026 59.147 58.000 -1.465 0.000 1.195 267 F CB -0.734 37.247 39.000 -1.699 0.000 0.960 267 F HN 0.216 nan 8.300 nan 0.000 0.485 268 C N 0.582 119.308 119.300 -0.957 0.000 2.422 268 C HA -0.150 4.310 4.460 0.000 0.000 0.279 268 C C 2.860 177.271 174.990 -0.965 0.000 1.305 268 C CA 0.528 58.824 59.018 -1.205 0.000 1.757 268 C CB -1.305 25.220 27.740 -2.026 0.000 1.962 268 C HN 0.517 nan 8.230 nan 0.000 0.499 269 I N 0.533 120.680 120.570 -0.705 0.000 2.193 269 I HA -0.175 3.995 4.170 0.000 0.000 0.240 269 I C 2.653 178.592 176.117 -0.296 0.000 1.084 269 I CA 1.611 62.693 61.300 -0.364 0.000 1.365 269 I CB -1.415 36.474 38.000 -0.186 0.000 1.064 269 I HN 0.482 nan 8.210 nan 0.000 0.410 270 Q N 0.587 120.211 119.800 -0.294 0.000 2.135 270 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 270 Q C 1.566 177.415 176.000 -0.252 0.000 0.981 270 Q CA 1.130 56.824 55.803 -0.182 0.000 0.856 270 Q CB 0.068 28.796 28.738 -0.016 0.000 0.902 270 Q HN 0.359 nan 8.270 nan 0.000 0.425 271 K N -0.658 119.468 120.400 -0.457 0.000 2.458 271 K HA 0.083 4.404 4.320 0.000 0.000 0.194 271 K C 0.802 177.205 176.600 -0.329 0.000 1.024 271 K CA 0.664 56.691 56.287 -0.433 0.000 1.108 271 K CB 0.453 32.533 32.500 -0.701 0.000 0.846 271 K HN 0.340 nan 8.250 nan 0.000 0.518 272 G N 1.846 110.474 108.800 -0.288 0.000 2.249 272 G HA2 -0.324 3.636 3.960 0.000 0.000 0.273 272 G HA3 -0.324 3.636 3.960 0.000 0.000 0.273 272 G C 0.312 175.102 174.900 -0.184 0.000 1.036 272 G CA 0.417 45.407 45.100 -0.183 0.000 0.824 272 G HN 0.512 nan 8.290 nan 0.000 0.504 273 A N -0.124 122.518 122.820 -0.297 0.000 2.477 273 A HA 0.526 4.846 4.320 0.000 0.000 0.246 273 A C 1.275 178.821 177.584 -0.064 0.000 1.078 273 A CA 0.736 52.618 52.037 -0.259 0.000 0.770 273 A CB 0.348 19.090 19.000 -0.431 0.000 1.011 273 A HN 0.618 nan 8.150 nan 0.000 0.494 274 D N -0.218 120.123 120.400 -0.098 0.000 2.348 274 D HA 0.132 4.772 4.640 0.000 0.000 0.211 274 D C 0.165 176.389 176.300 -0.126 0.000 0.998 274 D CA 0.315 54.246 54.000 -0.114 0.000 0.873 274 D CB -0.075 40.524 40.800 -0.336 0.000 0.925 274 D HN 0.381 nan 8.370 nan 0.000 0.524 275 C N 0.105 119.380 119.300 -0.042 0.000 2.989 275 C HA 0.732 5.192 4.460 0.000 0.000 0.397 275 C C -0.589 174.338 174.990 -0.105 0.000 1.022 275 C CA -0.309 58.809 59.018 0.166 0.000 1.232 275 C CB 0.784 28.571 27.740 0.080 0.000 1.638 275 C HN 0.387 nan 8.230 nan 0.000 0.534 276 G N 3.006 111.838 108.800 0.055 0.000 2.563 276 G HA2 0.910 4.870 3.960 0.000 0.000 0.302 276 G HA3 0.910 4.870 3.960 0.000 0.000 0.302 276 G C -1.200 173.847 174.900 0.244 0.000 1.301 276 G CA 0.060 45.037 45.100 -0.206 0.000 0.965 276 G HN 1.584 nan 8.290 nan 0.000 0.480 277 A N 1.282 124.177 122.820 0.125 0.000 2.356 277 A HA 0.776 5.096 4.320 0.000 0.000 0.310 277 A C -0.212 177.491 177.584 0.199 0.000 1.075 277 A CA -0.723 51.560 52.037 0.410 0.000 0.746 277 A CB 1.634 20.894 19.000 0.433 0.000 1.221 277 A HN 0.641 nan 8.150 nan 0.000 0.443 278 K N 1.053 121.409 120.400 -0.074 0.000 2.144 278 K HA 0.608 4.928 4.320 0.000 0.000 0.270 278 K C -0.412 176.092 176.600 -0.161 0.000 1.005 278 K CA -0.251 55.852 56.287 -0.308 0.000 0.932 278 K CB 1.033 33.135 32.500 -0.664 0.000 1.021 278 K HN 0.915 nan 8.250 nan 0.000 0.462 279 V N 0.789 120.596 119.914 -0.178 0.000 3.114 279 V HA 0.710 4.830 4.120 0.000 0.000 0.308 279 V C -0.831 175.149 176.094 -0.190 0.000 1.168 279 V CA -0.975 61.230 62.300 -0.159 0.000 1.015 279 V CB 1.571 33.353 31.823 -0.069 0.000 1.050 279 V HN 0.546 nan 8.190 nan 0.000 0.433 280 V N -0.594 119.206 119.914 -0.190 0.000 2.815 280 V HA 0.664 4.784 4.120 0.000 0.000 0.314 280 V C -0.021 176.019 176.094 -0.090 0.000 1.064 280 V CA -0.627 61.590 62.300 -0.139 0.000 0.952 280 V CB 1.652 33.404 31.823 -0.118 0.000 1.020 280 V HN 1.175 nan 8.190 nan 0.000 0.439 281 E N 2.514 122.678 120.200 -0.061 0.000 2.328 281 E HA 0.120 4.470 4.350 0.000 0.000 0.265 281 E C -0.131 176.458 176.600 -0.018 0.000 1.057 281 E CA -0.196 56.183 56.400 -0.035 0.000 0.916 281 E CB 0.554 30.236 29.700 -0.030 0.000 0.993 281 E HN 0.714 nan 8.360 nan 0.000 0.446 282 K N 3.506 123.901 120.400 -0.008 0.000 2.312 282 K HA 0.044 4.364 4.320 0.000 0.000 0.287 282 K C 0.617 177.223 176.600 0.011 0.000 1.062 282 K CA 0.315 56.606 56.287 0.006 0.000 0.934 282 K CB 0.708 33.220 32.500 0.019 0.000 1.027 282 K HN 0.623 nan 8.250 nan 0.000 0.478 283 T N 0.006 114.565 114.554 0.008 0.000 2.955 283 T HA 0.053 4.403 4.350 0.000 0.000 0.251 283 T C 0.291 174.997 174.700 0.010 0.000 1.002 283 T CA -0.209 61.895 62.100 0.008 0.000 0.970 283 T CB 0.005 68.875 68.868 0.003 0.000 1.091 283 T HN 0.473 nan 8.240 nan 0.000 0.495 284 N N 2.675 121.379 118.700 0.008 0.000 2.426 284 N HA 0.420 5.160 4.740 0.000 0.000 0.257 284 N C -2.078 173.440 175.510 0.013 0.000 1.002 284 N CA -2.465 50.589 53.050 0.007 0.000 0.942 284 N CB 1.849 40.335 38.487 -0.003 0.000 1.112 284 N HN -0.113 nan 8.380 nan 0.000 0.499 285 P HA -0.164 nan 4.420 nan 0.000 0.217 285 P C 0.630 177.947 177.300 0.029 0.000 1.151 285 P CA 1.648 64.769 63.100 0.036 0.000 0.849 285 P CB -0.003 31.720 31.700 0.038 0.000 0.787 286 T N -4.265 110.297 114.554 0.013 0.000 3.235 286 T HA 0.080 4.430 4.350 0.000 0.000 0.251 286 T C 0.520 175.200 174.700 -0.034 0.000 1.060 286 T CA -0.358 61.745 62.100 0.004 0.000 0.949 286 T CB -0.737 68.134 68.868 0.004 0.000 1.020 286 T HN 0.090 nan 8.240 nan 0.000 0.564 287 E N 3.510 123.685 120.200 -0.041 0.000 2.366 287 E HA 0.096 4.446 4.350 0.000 0.000 0.266 287 E C -2.049 174.434 176.600 -0.196 0.000 1.015 287 E CA -2.143 54.204 56.400 -0.089 0.000 0.906 287 E CB 0.737 30.408 29.700 -0.048 0.000 0.979 287 E HN 0.224 nan 8.360 nan 0.000 0.443 288 P HA 0.047 nan 4.420 nan 0.000 0.252 288 P C -1.006 175.837 177.300 -0.762 0.000 1.694 288 P CA 0.165 62.648 63.100 -1.028 0.000 1.163 288 P CB 0.050 31.199 31.700 -0.919 0.000 1.934 289 V N 1.774 121.499 119.914 -0.313 0.000 2.891 289 V HA 0.471 4.591 4.120 0.000 0.000 0.304 289 V C 0.620 176.780 176.094 0.110 0.000 1.171 289 V CA -0.795 61.493 62.300 -0.020 0.000 0.943 289 V CB 2.456 34.259 31.823 -0.033 0.000 1.037 289 V HN 0.446 nan 8.190 nan 0.000 0.427 290 G N 2.700 111.570 108.800 0.117 0.000 2.432 290 G HA2 0.464 4.424 3.960 0.000 0.000 0.239 290 G HA3 0.464 4.424 3.960 0.000 0.000 0.239 290 G C -0.227 174.659 174.900 -0.024 0.000 1.291 290 G CA 0.103 45.211 45.100 0.014 0.000 0.863 290 G HN 1.144 nan 8.290 nan 0.000 0.560 291 V N 0.859 120.756 119.914 -0.029 0.000 2.483 291 V HA 0.609 4.729 4.120 0.000 0.000 0.295 291 V C 0.315 176.418 176.094 0.015 0.000 1.035 291 V CA -1.161 61.153 62.300 0.023 0.000 0.896 291 V CB 1.379 33.256 31.823 0.090 0.000 0.986 291 V HN 0.497 nan 8.190 nan 0.000 0.447 292 V N 4.432 124.400 119.914 0.089 0.000 2.614 292 V HA 0.607 4.728 4.120 0.000 0.000 0.291 292 V C 0.564 176.793 176.094 0.225 0.000 1.049 292 V CA 0.541 62.945 62.300 0.174 0.000 1.038 292 V CB 0.514 32.499 31.823 0.270 0.000 0.980 292 V HN 1.492 nan 8.190 nan 0.000 0.481 293 C N 3.709 123.157 119.300 0.247 0.000 3.211 293 C HA 0.622 5.082 4.460 0.000 0.000 0.350 293 C C -1.052 174.025 174.990 0.146 0.000 1.413 293 C CA -1.332 57.834 59.018 0.246 0.000 1.203 293 C CB 1.680 29.580 27.740 0.266 0.000 1.506 293 C HN 0.800 nan 8.230 nan 0.000 0.448 294 R N 0.657 121.172 120.500 0.025 0.000 2.295 294 R HA 0.713 5.053 4.340 0.000 0.000 0.324 294 R C -1.239 175.023 176.300 -0.063 0.000 0.968 294 R CA -0.424 55.582 56.100 -0.157 0.000 0.837 294 R CB 1.878 31.989 30.300 -0.315 0.000 1.133 294 R HN 0.623 nan 8.270 nan 0.000 0.450 295 V N 3.614 123.485 119.914 -0.072 0.000 2.384 295 V HA 0.098 4.218 4.120 0.000 0.000 0.287 295 V C 0.058 176.118 176.094 -0.057 0.000 1.020 295 V CA -0.684 61.589 62.300 -0.046 0.000 0.850 295 V CB 1.491 33.296 31.823 -0.029 0.000 0.987 295 V HN 0.881 nan 8.190 nan 0.000 0.436 296 D N 4.075 124.450 120.400 -0.043 0.000 2.792 296 D HA -0.243 4.397 4.640 0.000 0.000 0.231 296 D C 1.302 177.564 176.300 -0.064 0.000 1.160 296 D CA 1.479 55.453 54.000 -0.042 0.000 0.697 296 D CB -1.103 39.675 40.800 -0.036 0.000 1.070 296 D HN 1.442 nan 8.370 nan 0.000 0.426 297 G N -2.197 106.549 108.800 -0.091 0.000 2.199 297 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 297 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 297 G C 0.327 175.102 174.900 -0.208 0.000 0.982 297 G CA 0.241 45.261 45.100 -0.134 0.000 0.632 297 G HN 0.559 nan 8.290 nan 0.000 0.529 298 V N 1.148 120.952 119.914 -0.183 0.000 2.472 298 V HA 0.574 4.694 4.120 0.000 0.000 0.290 298 V C 0.346 176.313 176.094 -0.210 0.000 1.037 298 V CA -1.166 61.020 62.300 -0.190 0.000 0.908 298 V CB 1.241 32.986 31.823 -0.129 0.000 0.985 298 V HN 0.212 nan 8.190 nan 0.000 0.454 299 Y N 4.936 125.173 120.300 -0.105 0.000 2.442 299 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 299 Y C 0.736 176.607 175.900 -0.047 0.000 1.129 299 Y CA 0.302 58.322 58.100 -0.134 0.000 1.365 299 Y CB 0.455 38.638 38.460 -0.461 0.000 1.233 299 Y HN 0.761 nan 8.280 nan 0.000 0.529 300 Q N -0.322 119.595 119.800 0.195 0.000 2.854 300 Q HA 0.670 5.010 4.340 0.000 0.000 0.328 300 Q C -2.236 173.780 176.000 0.026 0.000 0.808 300 Q CA -1.091 54.799 55.803 0.144 0.000 0.817 300 Q CB 1.392 30.182 28.738 0.087 0.000 1.377 300 Q HN 0.298 nan 8.270 nan 0.000 0.497 301 V N 1.153 120.856 119.914 -0.352 0.000 2.459 301 V HA 0.419 4.539 4.120 0.000 0.000 0.295 301 V C -0.370 175.458 176.094 -0.443 0.000 1.029 301 V CA -0.769 61.151 62.300 -0.634 0.000 0.874 301 V CB 1.575 32.459 31.823 -1.565 0.000 0.985 301 V HN 0.538 nan 8.190 nan 0.000 0.438 302 V N 3.771 123.549 119.914 -0.227 0.000 2.406 302 V HA 0.284 4.404 4.120 0.000 0.000 0.272 302 V C 0.351 176.365 176.094 -0.134 0.000 1.043 302 V CA -0.422 61.802 62.300 -0.126 0.000 0.915 302 V CB 1.356 33.104 31.823 -0.124 0.000 0.988 302 V HN 0.967 nan 8.190 nan 0.000 0.466 303 E N 3.343 123.487 120.200 -0.094 0.000 2.404 303 E HA 0.017 4.367 4.350 0.000 0.000 0.261 303 E C 0.668 177.201 176.600 -0.111 0.000 1.074 303 E CA 0.115 56.438 56.400 -0.129 0.000 0.917 303 E CB 0.453 30.042 29.700 -0.185 0.000 0.965 303 E HN 0.638 nan 8.360 nan 0.000 0.433 304 Y N 0.796 121.065 120.300 -0.050 0.000 2.421 304 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 304 Y C 1.412 177.300 175.900 -0.020 0.000 1.136 304 Y CA 0.842 58.921 58.100 -0.035 0.000 1.255 304 Y CB -0.449 37.997 38.460 -0.023 0.000 0.991 304 Y HN 0.296 nan 8.280 nan 0.000 0.552 305 S N -0.556 114.892 115.700 -0.420 0.000 2.634 305 S HA 0.134 4.604 4.470 0.000 0.000 0.221 305 S C 0.791 175.324 174.600 -0.111 0.000 0.952 305 S CA -0.021 58.040 58.200 -0.232 0.000 0.930 305 S CB -0.300 62.665 63.200 -0.392 0.000 0.780 305 S HN 0.662 nan 8.310 nan 0.000 0.498 306 E N 0.966 121.115 120.200 -0.085 0.000 2.498 306 E HA 0.279 4.629 4.350 0.000 0.000 0.203 306 E C 0.355 176.931 176.600 -0.039 0.000 1.013 306 E CA -0.120 56.254 56.400 -0.042 0.000 0.927 306 E CB 0.449 30.132 29.700 -0.029 0.000 1.012 306 E HN 0.769 nan 8.360 nan 0.000 0.482 307 I N -0.885 119.663 120.570 -0.036 0.000 2.525 307 I HA 0.376 4.546 4.170 0.000 0.000 0.301 307 I C 0.397 176.501 176.117 -0.022 0.000 0.992 307 I CA -1.191 60.077 61.300 -0.053 0.000 1.162 307 I CB 1.617 39.567 38.000 -0.084 0.000 1.332 307 I HN -0.229 nan 8.210 nan 0.000 0.458 308 S N 4.679 120.362 115.700 -0.028 0.000 2.572 308 S HA 0.102 4.572 4.470 0.000 0.000 0.279 308 S C 0.909 175.515 174.600 0.010 0.000 1.341 308 S CA -0.649 57.548 58.200 -0.004 0.000 1.043 308 S CB 1.372 64.570 63.200 -0.003 0.000 0.887 308 S HN 0.804 nan 8.310 nan 0.000 0.516 309 L N 2.963 124.199 121.223 0.021 0.000 2.129 309 L HA -0.058 4.282 4.340 0.000 0.000 0.212 309 L C 2.516 179.409 176.870 0.037 0.000 1.087 309 L CA 2.407 57.265 54.840 0.030 0.000 0.757 309 L CB -1.544 40.532 42.059 0.028 0.000 0.896 309 L HN 0.972 nan 8.230 nan 0.000 0.434 310 A N -1.771 121.069 122.820 0.034 0.000 1.858 310 A HA -0.215 4.105 4.320 0.000 0.000 0.216 310 A C 2.281 179.907 177.584 0.071 0.000 1.190 310 A CA 2.332 54.397 52.037 0.045 0.000 0.617 310 A CB -1.285 17.738 19.000 0.038 0.000 0.827 310 A HN 0.470 nan 8.150 nan 0.000 0.443 311 T N 0.373 114.961 114.554 0.057 0.000 2.597 311 T HA -0.178 4.172 4.350 0.000 0.000 0.267 311 T C 2.204 176.996 174.700 0.153 0.000 1.053 311 T CA 2.270 64.419 62.100 0.081 0.000 1.165 311 T CB -0.632 68.184 68.868 -0.086 0.000 0.863 311 T HN 0.652 nan 8.240 nan 0.000 0.427 312 A N 0.951 123.822 122.820 0.085 0.000 1.948 312 A HA -0.193 4.127 4.320 0.000 0.000 0.220 312 A C 2.143 179.799 177.584 0.120 0.000 1.177 312 A CA 1.762 53.865 52.037 0.109 0.000 0.636 312 A CB -0.615 18.424 19.000 0.066 0.000 0.815 312 A HN 0.624 nan 8.150 nan 0.000 0.449 313 Q N -0.836 119.020 119.800 0.093 0.000 2.451 313 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 313 Q C 0.245 176.290 176.000 0.074 0.000 0.947 313 Q CA -0.202 55.644 55.803 0.071 0.000 0.937 313 Q CB 0.147 28.915 28.738 0.049 0.000 1.025 313 Q HN 0.528 nan 8.270 nan 0.000 0.511 314 R N 1.116 121.683 120.500 0.111 0.000 2.537 314 R HA 0.180 4.520 4.340 0.000 0.000 0.280 314 R C -0.337 175.982 176.300 0.033 0.000 1.058 314 R CA 0.489 56.639 56.100 0.084 0.000 1.057 314 R CB 0.525 30.907 30.300 0.136 0.000 0.973 314 R HN -0.010 nan 8.270 nan 0.000 0.438 315 R N 0.899 121.401 120.500 0.003 0.000 2.534 315 R HA 0.196 4.536 4.340 0.000 0.000 0.301 315 R C -0.220 176.055 176.300 -0.042 0.000 0.961 315 R CA -0.455 55.634 56.100 -0.019 0.000 0.871 315 R CB 1.993 32.290 30.300 -0.005 0.000 1.170 315 R HN 0.755 nan 8.270 nan 0.000 0.446 316 S N 0.880 116.541 115.700 -0.064 0.000 2.617 316 S HA 0.061 4.531 4.470 0.000 0.000 0.259 316 S C 1.045 175.623 174.600 -0.037 0.000 1.301 316 S CA -0.625 57.537 58.200 -0.064 0.000 0.984 316 S CB 1.345 64.498 63.200 -0.079 0.000 0.954 316 S HN 0.546 nan 8.310 nan 0.000 0.572 317 S N 1.646 117.327 115.700 -0.031 0.000 2.380 317 S HA -0.184 4.286 4.470 0.000 0.000 0.229 317 S C 1.407 175.997 174.600 -0.015 0.000 1.043 317 S CA 1.771 59.959 58.200 -0.019 0.000 1.038 317 S CB -0.865 62.325 63.200 -0.016 0.000 0.872 317 S HN 0.970 nan 8.310 nan 0.000 0.456 318 D N 0.212 120.601 120.400 -0.017 0.000 2.378 318 D HA 0.182 4.822 4.640 0.000 0.000 0.227 318 D C 1.258 177.551 176.300 -0.012 0.000 1.012 318 D CA 0.825 54.817 54.000 -0.013 0.000 0.905 318 D CB -0.764 40.028 40.800 -0.013 0.000 0.895 318 D HN 0.467 nan 8.370 nan 0.000 0.532 319 G N -0.124 108.668 108.800 -0.013 0.000 2.217 319 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 319 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 319 G C 0.497 175.391 174.900 -0.011 0.000 0.990 319 G CA 0.037 45.132 45.100 -0.009 0.000 0.627 319 G HN 0.489 nan 8.290 nan 0.000 0.522 320 R N -0.255 120.235 120.500 -0.017 0.000 2.580 320 R HA 0.655 4.995 4.340 0.000 0.000 0.267 320 R C 0.736 177.023 176.300 -0.022 0.000 1.125 320 R CA -0.697 55.393 56.100 -0.017 0.000 1.188 320 R CB 0.511 30.797 30.300 -0.022 0.000 1.155 320 R HN 0.213 nan 8.270 nan 0.000 0.586 321 L N 1.970 123.185 121.223 -0.013 0.000 2.416 321 L HA -0.026 4.314 4.340 0.000 0.000 0.272 321 L C 1.523 178.355 176.870 -0.063 0.000 1.161 321 L CA -0.192 54.644 54.840 -0.007 0.000 0.845 321 L CB 0.490 42.569 42.059 0.033 0.000 1.119 321 L HN 0.542 nan 8.230 nan 0.000 0.464 322 L N 3.499 124.641 121.223 -0.135 0.000 2.056 322 L HA -0.071 4.269 4.340 0.000 0.000 0.207 322 L C 0.654 177.195 176.870 -0.548 0.000 1.078 322 L CA 1.720 56.332 54.840 -0.381 0.000 0.749 322 L CB -0.198 41.531 42.059 -0.551 0.000 0.901 322 L HN 0.345 nan 8.230 nan 0.000 0.433 323 F N 0.746 120.707 119.950 0.018 0.000 2.344 323 F HA 0.281 4.808 4.527 0.000 0.000 0.344 323 F C 0.945 176.754 175.800 0.014 0.000 1.140 323 F CA -0.600 57.412 58.000 0.020 0.000 1.256 323 F CB -0.488 38.523 39.000 0.019 0.000 1.573 323 F HN 0.207 nan 8.300 nan 0.000 0.547 324 N N 0.527 119.281 118.700 0.091 0.000 2.184 324 N HA 0.139 4.880 4.740 0.000 0.000 0.206 324 N C 0.327 175.861 175.510 0.040 0.000 1.151 324 N CA -0.064 53.018 53.050 0.054 0.000 0.878 324 N CB 0.236 38.730 38.487 0.012 0.000 1.014 324 N HN 0.195 nan 8.380 nan 0.000 0.512 325 A N 0.835 123.694 122.820 0.065 0.000 2.906 325 A HA 0.583 4.903 4.320 0.000 0.000 0.289 325 A C 0.793 178.395 177.584 0.030 0.000 1.675 325 A CA -0.328 51.737 52.037 0.046 0.000 1.372 325 A CB -1.174 17.879 19.000 0.089 0.000 1.091 325 A HN 0.331 nan 8.150 nan 0.000 0.579 326 G N 1.840 110.630 108.800 -0.017 0.000 2.356 326 G HA2 0.284 4.244 3.960 0.000 0.000 0.273 326 G HA3 0.284 4.244 3.960 0.000 0.000 0.273 326 G C 0.139 174.972 174.900 -0.112 0.000 1.213 326 G CA -0.385 44.682 45.100 -0.055 0.000 0.955 326 G HN 0.784 nan 8.290 nan 0.000 0.454 327 N N 1.718 120.370 118.700 -0.080 0.000 2.452 327 N HA 0.131 4.871 4.740 0.000 0.000 0.266 327 N C 1.152 176.538 175.510 -0.207 0.000 1.175 327 N CA -0.376 52.637 53.050 -0.062 0.000 0.945 327 N CB 0.533 39.024 38.487 0.008 0.000 1.063 327 N HN 0.496 nan 8.380 nan 0.000 0.472 328 I N 1.177 121.570 120.570 -0.295 0.000 3.914 328 I HA 0.475 4.645 4.170 0.000 0.000 0.333 328 I C 0.540 176.555 176.117 -0.171 0.000 1.449 328 I CA -0.495 60.508 61.300 -0.496 0.000 1.135 328 I CB -0.211 37.278 38.000 -0.852 0.000 1.073 328 I HN 0.545 nan 8.210 nan 0.000 0.401 329 A N 1.680 124.449 122.820 -0.086 0.000 2.869 329 A HA -0.262 4.058 4.320 0.000 0.000 0.280 329 A C -0.165 177.220 177.584 -0.332 0.000 1.458 329 A CA 0.900 52.873 52.037 -0.106 0.000 0.776 329 A CB -2.587 16.452 19.000 0.065 0.000 1.028 329 A HN 0.774 nan 8.150 nan 0.000 0.547 330 N N -0.027 118.380 118.700 -0.489 0.000 2.491 330 N HA 0.555 5.295 4.740 0.000 0.000 0.274 330 N C -0.895 174.476 175.510 -0.231 0.000 1.023 330 N CA -0.135 52.767 53.050 -0.245 0.000 0.902 330 N CB 0.941 39.364 38.487 -0.108 0.000 1.267 330 N HN 0.637 nan 8.380 nan 0.000 0.503 331 H N 1.058 120.327 119.070 0.332 0.000 2.865 331 H HA 0.410 4.966 4.556 0.000 0.000 0.372 331 H C -1.247 174.350 175.328 0.448 0.000 1.173 331 H CA -0.769 55.514 56.048 0.392 0.000 1.147 331 H CB 2.161 32.035 29.762 0.186 0.000 1.805 331 H HN 0.354 nan 8.280 nan 0.000 0.553 332 F N 2.461 122.618 119.950 0.345 0.000 2.458 332 F HA 0.547 5.075 4.527 0.000 0.000 0.336 332 F C -1.897 174.003 175.800 0.167 0.000 1.114 332 F CA -0.918 57.107 58.000 0.042 0.000 0.987 332 F CB 0.649 39.422 39.000 -0.377 0.000 1.130 332 F HN 0.312 nan 8.300 nan 0.000 0.458 333 F N 3.199 122.869 119.950 -0.467 0.000 2.547 333 F HA 0.339 4.866 4.527 0.000 0.000 0.316 333 F C 0.305 175.742 175.800 -0.605 0.000 1.121 333 F CA -1.393 56.474 58.000 -0.222 0.000 0.911 333 F CB 1.548 40.643 39.000 0.158 0.000 1.179 333 F HN 0.315 nan 8.300 nan 0.000 0.443 334 T N 2.462 116.963 114.554 -0.089 0.000 2.946 334 T HA 0.148 4.498 4.350 0.000 0.000 0.311 334 T C 1.584 176.361 174.700 0.128 0.000 1.063 334 T CA 0.005 62.123 62.100 0.030 0.000 1.139 334 T CB 1.108 70.098 68.868 0.203 0.000 0.994 334 T HN 0.438 nan 8.240 nan 0.000 0.547 335 V N 6.673 126.630 119.914 0.071 0.000 2.233 335 V HA -0.139 3.981 4.120 0.000 0.000 0.247 335 V C -0.544 175.590 176.094 0.067 0.000 1.050 335 V CA 1.740 64.079 62.300 0.065 0.000 1.010 335 V CB -1.368 30.477 31.823 0.037 0.000 0.637 335 V HN 0.761 nan 8.190 nan 0.000 0.444 336 P HA -0.237 nan 4.420 nan 0.000 0.218 336 P C 1.679 179.049 177.300 0.118 0.000 1.154 336 P CA 1.863 65.012 63.100 0.082 0.000 0.872 336 P CB -0.155 31.605 31.700 0.099 0.000 0.790 337 F N -0.215 119.751 119.950 0.026 0.000 2.187 337 F HA -0.052 4.475 4.527 0.000 0.000 0.295 337 F C 2.003 177.781 175.800 -0.036 0.000 1.091 337 F CA 0.779 58.799 58.000 0.034 0.000 1.308 337 F CB -1.047 37.993 39.000 0.067 0.000 1.030 337 F HN -0.260 nan 8.300 nan 0.000 0.487 338 L N 1.286 122.420 121.223 -0.149 0.000 2.079 338 L HA -0.192 4.148 4.340 0.000 0.000 0.210 338 L C 2.457 179.189 176.870 -0.230 0.000 1.081 338 L CA 2.114 56.786 54.840 -0.280 0.000 0.752 338 L CB -0.998 41.059 42.059 -0.003 0.000 0.896 338 L HN 0.249 nan 8.230 nan 0.000 0.433 339 K N -1.042 119.275 120.400 -0.138 0.000 2.147 339 K HA -0.181 4.139 4.320 0.000 0.000 0.205 339 K C 1.575 178.047 176.600 -0.214 0.000 1.049 339 K CA 1.637 57.841 56.287 -0.138 0.000 0.936 339 K CB -0.101 32.349 32.500 -0.084 0.000 0.722 339 K HN 0.390 nan 8.250 nan 0.000 0.446 340 D N 0.054 120.302 120.400 -0.254 0.000 2.194 340 D HA -0.084 4.556 4.640 0.000 0.000 0.204 340 D C 1.866 177.818 176.300 -0.580 0.000 0.964 340 D CA 0.679 54.436 54.000 -0.405 0.000 0.846 340 D CB 0.208 40.838 40.800 -0.284 0.000 0.962 340 D HN 0.033 nan 8.370 nan 0.000 0.490 341 V N 0.606 120.238 119.914 -0.470 0.000 2.358 341 V HA -0.162 3.958 4.120 0.000 0.000 0.246 341 V C 2.589 178.445 176.094 -0.398 0.000 1.047 341 V CA 0.893 62.908 62.300 -0.474 0.000 1.035 341 V CB -0.173 31.193 31.823 -0.762 0.000 0.658 341 V HN 0.039 nan 8.190 nan 0.000 0.452 342 V N 0.868 120.608 119.914 -0.291 0.000 2.323 342 V HA -0.157 3.963 4.120 0.000 0.000 0.244 342 V C 2.026 178.022 176.094 -0.163 0.000 1.041 342 V CA 2.025 64.238 62.300 -0.145 0.000 1.025 342 V CB -0.644 31.137 31.823 -0.071 0.000 0.656 342 V HN 0.599 nan 8.190 nan 0.000 0.451 343 N N -0.930 117.641 118.700 -0.215 0.000 2.373 343 N HA 0.054 4.794 4.740 0.000 0.000 0.181 343 N C 1.086 176.444 175.510 -0.254 0.000 1.082 343 N CA 0.700 53.634 53.050 -0.194 0.000 0.885 343 N CB 1.121 39.504 38.487 -0.173 0.000 0.977 343 N HN 0.406 nan 8.380 nan 0.000 0.462 344 V N -0.990 118.686 119.914 -0.396 0.000 3.442 344 V HA 0.062 4.182 4.120 0.000 0.000 0.205 344 V C 1.056 176.854 176.094 -0.493 0.000 1.320 344 V CA 0.092 62.095 62.300 -0.494 0.000 1.306 344 V CB -0.397 30.962 31.823 -0.773 0.000 1.267 344 V HN -0.107 nan 8.190 nan 0.000 0.538 345 Y N 1.306 121.324 120.300 -0.470 0.000 2.439 345 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 345 Y C 2.531 178.173 175.900 -0.431 0.000 1.130 345 Y CA 0.952 58.615 58.100 -0.729 0.000 1.254 345 Y CB -0.252 37.369 38.460 -1.398 0.000 1.000 345 Y HN 0.308 nan 8.280 nan 0.000 0.554 346 E N 0.873 120.959 120.200 -0.189 0.000 2.028 346 E HA -0.141 4.209 4.350 0.000 0.000 0.191 346 E C -0.735 175.828 176.600 -0.063 0.000 0.988 346 E CA 1.027 57.359 56.400 -0.112 0.000 0.799 346 E CB -1.106 28.541 29.700 -0.089 0.000 0.755 346 E HN 0.227 nan 8.360 nan 0.000 0.447 347 P HA -0.140 nan 4.420 nan 0.000 0.216 347 P C 0.963 178.269 177.300 0.009 0.000 1.150 347 P CA 1.364 64.466 63.100 0.004 0.000 0.843 347 P CB -0.183 31.515 31.700 -0.003 0.000 0.787 348 Q N -0.983 118.810 119.800 -0.012 0.000 2.631 348 Q HA -0.043 4.297 4.340 0.000 0.000 0.220 348 Q C 0.185 176.225 176.000 0.067 0.000 0.978 348 Q CA 0.484 56.307 55.803 0.034 0.000 0.961 348 Q CB -0.563 28.196 28.738 0.035 0.000 0.988 348 Q HN 0.331 nan 8.270 nan 0.000 0.567 349 L N -0.227 120.998 121.223 0.004 0.000 2.301 349 L HA 0.372 4.712 4.340 0.000 0.000 0.264 349 L C -0.001 176.787 176.870 -0.138 0.000 1.016 349 L CA -1.037 53.768 54.840 -0.058 0.000 0.821 349 L CB 1.645 43.642 42.059 -0.104 0.000 1.346 349 L HN -0.059 nan 8.230 nan 0.000 0.429 350 Q N -0.810 118.881 119.800 -0.182 0.000 2.576 350 Q HA 0.472 4.812 4.340 0.000 0.000 0.249 350 Q C -1.101 174.655 176.000 -0.408 0.000 1.041 350 Q CA -0.814 54.877 55.803 -0.186 0.000 0.928 350 Q CB 1.207 29.910 28.738 -0.059 0.000 1.302 350 Q HN 0.423 nan 8.270 nan 0.000 0.504 351 H N -0.504 118.391 119.070 -0.291 0.000 2.502 351 H HA 0.354 4.910 4.556 0.000 0.000 0.338 351 H C -0.254 174.867 175.328 -0.345 0.000 1.155 351 H CA -0.412 55.448 56.048 -0.314 0.000 1.237 351 H CB 0.686 30.267 29.762 -0.302 0.000 1.534 351 H HN 0.295 nan 8.280 nan 0.000 0.523 352 H N 0.520 119.415 119.070 -0.291 0.000 2.629 352 H HA 0.272 4.828 4.556 0.000 0.000 0.357 352 H C -0.479 174.725 175.328 -0.207 0.000 1.121 352 H CA -0.144 55.730 56.048 -0.290 0.000 1.406 352 H CB 1.205 30.647 29.762 -0.533 0.000 1.456 352 H HN 0.178 nan 8.280 nan 0.000 0.579 353 V N 1.881 121.740 119.914 -0.091 0.000 2.483 353 V HA 0.450 4.571 4.120 0.000 0.000 0.297 353 V C -0.159 175.749 176.094 -0.309 0.000 1.027 353 V CA -0.727 61.428 62.300 -0.242 0.000 0.855 353 V CB 1.351 32.927 31.823 -0.411 0.000 0.995 353 V HN 0.895 nan 8.190 nan 0.000 0.424 354 A N 4.268 126.956 122.820 -0.220 0.000 2.350 354 A HA 0.725 5.045 4.320 0.000 0.000 0.324 354 A C -0.431 177.062 177.584 -0.152 0.000 1.118 354 A CA -0.688 51.253 52.037 -0.160 0.000 0.783 354 A CB 1.238 20.218 19.000 -0.034 0.000 1.236 354 A HN 0.750 nan 8.150 nan 0.000 0.457 355 Q N 1.095 120.844 119.800 -0.086 0.000 2.296 355 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 355 Q C -0.472 175.571 176.000 0.071 0.000 0.981 355 Q CA 0.080 55.924 55.803 0.069 0.000 0.905 355 Q CB 1.085 29.933 28.738 0.184 0.000 1.186 355 Q HN 0.439 nan 8.270 nan 0.000 0.399 356 K N 1.947 122.384 120.400 0.061 0.000 2.385 356 K HA 0.362 4.682 4.320 0.000 0.000 0.248 356 K C -1.008 175.619 176.600 0.046 0.000 0.955 356 K CA -0.916 55.395 56.287 0.040 0.000 0.816 356 K CB 1.854 34.361 32.500 0.011 0.000 1.250 356 K HN 0.438 nan 8.250 nan 0.000 0.434 357 K N 1.681 122.114 120.400 0.054 0.000 2.250 357 K HA 0.343 4.663 4.320 0.000 0.000 0.285 357 K C -0.497 176.136 176.600 0.054 0.000 1.097 357 K CA -0.099 56.226 56.287 0.063 0.000 0.913 357 K CB -0.108 32.432 32.500 0.066 0.000 1.179 357 K HN 0.344 nan 8.250 nan 0.000 0.462 358 I N 5.969 126.569 120.570 0.051 0.000 2.315 358 I HA 0.203 4.373 4.170 0.000 0.000 0.291 358 I C -2.147 174.066 176.117 0.160 0.000 1.006 358 I CA -2.484 58.856 61.300 0.066 0.000 1.265 358 I CB 0.960 38.969 38.000 0.015 0.000 1.387 358 I HN 0.361 nan 8.210 nan 0.000 0.475 359 P HA 0.198 nan 4.420 nan 0.000 0.276 359 P C -1.466 175.941 177.300 0.179 0.000 1.235 359 P CA -0.038 63.125 63.100 0.106 0.000 0.772 359 P CB 0.219 31.937 31.700 0.031 0.000 0.871 360 Y N 0.218 120.519 120.300 0.002 0.000 2.588 360 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 360 Y C -1.187 174.722 175.900 0.016 0.000 1.065 360 Y CA -1.804 56.305 58.100 0.014 0.000 1.038 360 Y CB 0.710 39.182 38.460 0.020 0.000 1.297 360 Y HN 0.147 nan 8.280 nan 0.000 0.467 361 V N 3.737 123.704 119.914 0.089 0.000 2.546 361 V HA 0.272 4.392 4.120 0.000 0.000 0.284 361 V C -0.474 175.744 176.094 0.206 0.000 1.050 361 V CA -0.112 62.188 62.300 -0.000 0.000 0.981 361 V CB 0.730 32.491 31.823 -0.102 0.000 0.990 361 V HN 0.992 nan 8.190 nan 0.000 0.474 362 D N 4.166 124.635 120.400 0.115 0.000 2.506 362 D HA 0.248 4.888 4.640 0.000 0.000 0.272 362 D C 1.130 177.635 176.300 0.341 0.000 1.214 362 D CA 0.055 54.207 54.000 0.254 0.000 1.067 362 D CB 0.963 41.839 40.800 0.126 0.000 1.117 362 D HN 0.373 nan 8.370 nan 0.000 0.578 363 S N -0.603 115.245 115.700 0.246 0.000 2.365 363 S HA -0.238 4.232 4.470 0.000 0.000 0.225 363 S C 1.562 176.311 174.600 0.248 0.000 1.039 363 S CA 1.558 59.874 58.200 0.193 0.000 1.033 363 S CB -0.384 62.873 63.200 0.095 0.000 0.887 363 S HN 0.506 nan 8.310 nan 0.000 0.447 364 Q N -0.118 119.787 119.800 0.174 0.000 2.403 364 Q HA 0.330 4.670 4.340 0.000 0.000 0.203 364 Q C 1.408 177.476 176.000 0.114 0.000 0.932 364 Q CA 0.597 56.479 55.803 0.131 0.000 0.945 364 Q CB 0.098 28.878 28.738 0.071 0.000 1.045 364 Q HN 0.656 nan 8.270 nan 0.000 0.511 365 G N -2.896 105.976 108.800 0.120 0.000 2.176 365 G HA2 -0.308 3.652 3.960 0.000 0.000 0.232 365 G HA3 -0.308 3.652 3.960 0.000 0.000 0.232 365 G C 0.120 174.972 174.900 -0.080 0.000 0.986 365 G CA -0.183 44.898 45.100 -0.032 0.000 0.643 365 G HN 0.511 nan 8.290 nan 0.000 0.522 366 Y N -0.468 119.803 120.300 -0.048 0.000 2.411 366 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 366 Y C 0.923 176.747 175.900 -0.126 0.000 1.186 366 Y CA -0.459 57.594 58.100 -0.078 0.000 1.381 366 Y CB -0.084 38.339 38.460 -0.062 0.000 1.273 366 Y HN 1.580 nan 8.280 nan 0.000 0.546 367 F N 5.106 124.978 119.950 -0.130 0.000 2.434 367 F HA 0.571 5.098 4.527 0.000 0.000 0.358 367 F C 0.031 175.713 175.800 -0.197 0.000 1.136 367 F CA -1.451 56.453 58.000 -0.159 0.000 1.157 367 F CB -0.870 38.063 39.000 -0.111 0.000 1.167 367 F HN 0.622 nan 8.300 nan 0.000 0.539 368 I N 2.590 122.952 120.570 -0.347 0.000 2.612 368 I HA 0.354 4.524 4.170 0.000 0.000 0.295 368 I C 0.167 176.127 176.117 -0.261 0.000 1.011 368 I CA -0.846 60.237 61.300 -0.360 0.000 1.326 368 I CB 1.485 39.093 38.000 -0.654 0.000 1.427 368 I HN 0.420 nan 8.210 nan 0.000 0.537 369 K N 6.572 126.893 120.400 -0.131 0.000 2.559 369 K HA 0.476 4.796 4.320 0.000 0.000 0.249 369 K C -2.533 174.071 176.600 0.007 0.000 0.958 369 K CA -1.337 54.923 56.287 -0.046 0.000 0.901 369 K CB 1.598 34.081 32.500 -0.029 0.000 1.124 369 K HN 0.558 nan 8.250 nan 0.000 0.437 370 P HA 0.344 nan 4.420 nan 0.000 0.274 370 P C -0.541 176.805 177.300 0.077 0.000 1.237 370 P CA -0.121 63.044 63.100 0.108 0.000 0.793 370 P CB 0.973 32.779 31.700 0.176 0.000 0.977 371 D N -1.871 118.574 120.400 0.076 0.000 2.474 371 D HA 0.161 4.801 4.640 0.000 0.000 0.213 371 D C 0.683 177.026 176.300 0.070 0.000 1.120 371 D CA 0.289 54.326 54.000 0.061 0.000 0.836 371 D CB -0.327 40.501 40.800 0.046 0.000 1.019 371 D HN 0.455 nan 8.370 nan 0.000 0.507 372 K N 1.455 121.910 120.400 0.091 0.000 2.221 372 K HA 0.643 4.963 4.320 0.000 0.000 0.243 372 K C -2.951 173.732 176.600 0.139 0.000 0.968 372 K CA -2.027 54.323 56.287 0.106 0.000 0.846 372 K CB 0.382 32.945 32.500 0.104 0.000 1.141 372 K HN -0.085 nan 8.250 nan 0.000 0.434 373 P HA 0.134 nan 4.420 nan 0.000 0.271 373 P C -0.808 176.691 177.300 0.332 0.000 1.216 373 P CA 0.004 63.231 63.100 0.212 0.000 0.771 373 P CB 0.716 32.558 31.700 0.235 0.000 0.864 374 N N 1.442 120.203 118.700 0.102 0.000 2.200 374 N HA 0.285 5.025 4.740 0.000 0.000 0.224 374 N C 0.416 175.410 175.510 -0.859 0.000 1.179 374 N CA -0.418 52.560 53.050 -0.119 0.000 0.877 374 N CB 0.796 39.236 38.487 -0.079 0.000 1.072 374 N HN 0.530 nan 8.380 nan 0.000 0.519 375 G N 0.215 108.437 108.800 -0.962 0.000 2.342 375 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 375 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 375 G C -1.901 172.796 174.900 -0.340 0.000 1.313 375 G CA -0.770 43.785 45.100 -0.908 0.000 0.830 375 G HN 0.316 nan 8.290 nan 0.000 0.506 376 I N -2.718 117.751 120.570 -0.168 0.000 2.785 376 I HA 0.799 4.969 4.170 0.000 0.000 0.302 376 I C -0.548 175.548 176.117 -0.035 0.000 1.069 376 I CA -1.209 60.060 61.300 -0.051 0.000 1.045 376 I CB 2.460 40.452 38.000 -0.014 0.000 1.236 376 I HN 0.268 nan 8.210 nan 0.000 0.429 380 K N 1.210 121.486 120.400 -0.207 0.000 2.123 380 K HA 0.580 4.900 4.320 0.000 0.000 0.259 380 K C -1.051 175.416 176.600 -0.221 0.000 0.960 380 K CA -0.589 55.522 56.287 -0.294 0.000 0.872 380 K CB 0.912 33.285 32.500 -0.211 0.000 1.079 380 K HN 0.154 nan 8.250 nan 0.000 0.440 381 F N 1.140 120.926 119.950 -0.273 0.000 2.450 381 F HA 0.205 4.732 4.527 0.000 0.000 0.332 381 F C 1.265 176.818 175.800 -0.411 0.000 1.093 381 F CA -1.331 56.342 58.000 -0.546 0.000 1.003 381 F CB 1.180 39.445 39.000 -1.224 0.000 1.151 381 F HN 0.232 nan 8.300 nan 0.000 0.474 382 V N 3.740 123.607 119.914 -0.077 0.000 2.490 382 V HA -0.268 3.852 4.120 0.000 0.000 0.250 382 V C 1.745 177.911 176.094 0.121 0.000 1.061 382 V CA 2.006 64.399 62.300 0.154 0.000 1.064 382 V CB -0.685 31.279 31.823 0.235 0.000 0.670 382 V HN 0.653 nan 8.190 nan 0.000 0.461 383 F N -0.788 119.115 119.950 -0.078 0.000 2.811 383 F HA 0.298 4.825 4.527 0.000 0.000 0.301 383 F C 1.457 176.768 175.800 -0.815 0.000 1.151 383 F CA -0.114 57.396 58.000 -0.818 0.000 1.412 383 F CB -1.063 37.498 39.000 -0.731 0.000 1.113 383 F HN 0.128 nan 8.300 nan 0.000 0.579 384 D N 1.844 122.084 120.400 -0.265 0.000 2.312 384 D HA -0.064 4.576 4.640 0.000 0.000 0.211 384 D C 2.095 178.335 176.300 -0.100 0.000 0.964 384 D CA 1.330 55.276 54.000 -0.090 0.000 0.877 384 D CB -0.124 40.647 40.800 -0.047 0.000 0.924 384 D HN 0.641 nan 8.370 nan 0.000 0.515 385 I N -3.373 117.168 120.570 -0.047 0.000 3.728 385 I HA 0.021 4.191 4.170 0.000 0.000 0.307 385 I C 1.480 177.774 176.117 0.294 0.000 1.276 385 I CA -0.018 61.340 61.300 0.096 0.000 1.285 385 I CB -0.242 37.733 38.000 -0.043 0.000 1.038 385 I HN -0.304 nan 8.210 nan 0.000 0.445 386 F N 3.081 123.070 119.950 0.065 0.000 2.115 386 F HA -0.283 4.244 4.527 0.000 0.000 0.300 386 F C 2.801 178.504 175.800 -0.162 0.000 1.092 386 F CA 1.699 59.657 58.000 -0.070 0.000 1.245 386 F CB -1.497 37.309 39.000 -0.323 0.000 0.995 386 F HN 0.435 nan 8.300 nan 0.000 0.481 387 Q N -0.651 119.095 119.800 -0.090 0.000 2.308 387 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 387 Q C 1.497 177.257 176.000 -0.399 0.000 0.985 387 Q CA 1.948 57.555 55.803 -0.327 0.000 0.881 387 Q CB -0.902 27.470 28.738 -0.611 0.000 0.917 387 Q HN 0.346 nan 8.270 nan 0.000 0.443 388 F N 0.997 120.958 119.950 0.018 0.000 2.754 388 F HA 0.390 4.917 4.527 0.000 0.000 0.297 388 F C 1.155 177.044 175.800 0.148 0.000 1.122 388 F CA -0.444 57.493 58.000 -0.104 0.000 1.400 388 F CB -0.201 38.502 39.000 -0.496 0.000 1.117 388 F HN 0.051 nan 8.300 nan 0.000 0.587 389 A N 1.156 124.159 122.820 0.305 0.000 2.548 389 A HA 0.058 4.378 4.320 0.000 0.000 0.247 389 A C 1.422 179.018 177.584 0.020 0.000 1.067 389 A CA -0.089 51.903 52.037 -0.075 0.000 0.757 389 A CB 0.189 19.143 19.000 -0.076 0.000 0.996 389 A HN 0.394 nan 8.150 nan 0.000 0.504 390 K N 1.062 121.455 120.400 -0.011 0.000 2.243 390 K HA -0.002 4.318 4.320 0.000 0.000 0.201 390 K C 0.516 177.127 176.600 0.018 0.000 1.051 390 K CA 1.048 57.356 56.287 0.035 0.000 0.970 390 K CB 0.156 32.685 32.500 0.048 0.000 0.755 390 K HN 0.629 nan 8.250 nan 0.000 0.465 391 K N 0.881 121.259 120.400 -0.037 0.000 2.664 391 K HA 0.147 4.467 4.320 0.000 0.000 0.234 391 K C -1.857 174.694 176.600 -0.081 0.000 0.980 391 K CA -0.407 55.853 56.287 -0.045 0.000 0.996 391 K CB 0.550 33.003 32.500 -0.077 0.000 1.190 391 K HN -0.164 nan 8.250 nan 0.000 0.479 392 F N 4.782 124.598 119.950 -0.224 0.000 2.421 392 F HA 0.542 5.069 4.527 0.000 0.000 0.337 392 F C -0.572 175.031 175.800 -0.329 0.000 1.105 392 F CA -0.518 57.286 58.000 -0.327 0.000 1.049 392 F CB 1.079 39.807 39.000 -0.453 0.000 1.139 392 F HN 0.164 nan 8.300 nan 0.000 0.479 393 V N 3.713 122.999 119.914 -1.047 0.000 3.074 393 V HA 0.884 5.004 4.120 0.000 0.000 0.314 393 V C -1.410 174.266 176.094 -0.696 0.000 1.117 393 V CA -0.978 60.948 62.300 -0.625 0.000 1.014 393 V CB 1.455 33.116 31.823 -0.271 0.000 1.057 393 V HN 0.621 nan 8.190 nan 0.000 0.438 394 V N 2.014 121.803 119.914 -0.208 0.000 2.709 394 V HA 0.522 4.642 4.120 0.000 0.000 0.308 394 V C -1.522 174.569 176.094 -0.005 0.000 1.062 394 V CA -0.443 61.802 62.300 -0.091 0.000 0.901 394 V CB 1.845 33.659 31.823 -0.016 0.000 1.003 394 V HN 0.962 nan 8.190 nan 0.000 0.425 395 Y N 3.075 123.253 120.300 -0.204 0.000 2.332 395 Y HA 0.472 5.022 4.550 0.000 0.000 0.326 395 Y C -0.100 175.632 175.900 -0.279 0.000 0.978 395 Y CA -0.749 57.104 58.100 -0.412 0.000 1.205 395 Y CB 1.449 39.649 38.460 -0.434 0.000 1.131 395 Y HN 0.736 nan 8.280 nan 0.000 0.462 396 E N 6.085 125.946 120.200 -0.564 0.000 2.167 396 E HA 0.514 4.864 4.350 0.000 0.000 0.284 396 E C -1.008 175.273 176.600 -0.531 0.000 1.016 396 E CA -0.468 55.682 56.400 -0.416 0.000 0.817 396 E CB 0.956 30.511 29.700 -0.241 0.000 1.080 396 E HN 0.584 nan 8.360 nan 0.000 0.397 397 V N 1.633 121.315 119.914 -0.387 0.000 3.166 397 V HA 0.545 4.665 4.120 0.000 0.000 0.317 397 V C -0.257 175.750 176.094 -0.146 0.000 1.136 397 V CA -1.112 61.013 62.300 -0.291 0.000 1.035 397 V CB 1.420 33.096 31.823 -0.246 0.000 1.110 397 V HN 0.556 nan 8.190 nan 0.000 0.450 398 L N 1.726 122.901 121.223 -0.080 0.000 2.305 398 L HA 0.485 4.825 4.340 0.000 0.000 0.281 398 L C 1.810 178.687 176.870 0.011 0.000 1.085 398 L CA -0.297 54.527 54.840 -0.027 0.000 0.813 398 L CB 1.071 43.129 42.059 -0.002 0.000 1.157 398 L HN 0.845 nan 8.230 nan 0.000 0.436 399 R N 2.350 122.866 120.500 0.028 0.000 2.094 399 R HA -0.180 4.160 4.340 0.000 0.000 0.239 399 R C 1.897 178.243 176.300 0.077 0.000 1.137 399 R CA 2.094 58.247 56.100 0.089 0.000 0.943 399 R CB -0.010 30.344 30.300 0.089 0.000 0.850 399 R HN 0.811 nan 8.270 nan 0.000 0.433 400 E N -0.229 119.994 120.200 0.037 0.000 2.401 400 E HA -0.202 4.148 4.350 0.000 0.000 0.199 400 E C 0.450 177.061 176.600 0.017 0.000 1.023 400 E CA 1.248 57.655 56.400 0.011 0.000 0.859 400 E CB -0.040 29.663 29.700 0.005 0.000 0.780 400 E HN 0.476 nan 8.360 nan 0.000 0.523 401 D N 0.391 120.821 120.400 0.050 0.000 2.392 401 D HA 0.068 4.708 4.640 0.000 0.000 0.206 401 D C 0.994 177.344 176.300 0.083 0.000 1.046 401 D CA 0.281 54.334 54.000 0.088 0.000 0.865 401 D CB 0.537 41.409 40.800 0.119 0.000 0.969 401 D HN 0.309 nan 8.370 nan 0.000 0.509 402 E N -0.881 119.365 120.200 0.076 0.000 2.633 402 E HA 0.079 4.429 4.350 0.000 0.000 0.222 402 E C -0.547 176.159 176.600 0.177 0.000 0.899 402 E CA -0.165 56.292 56.400 0.094 0.000 1.292 402 E CB 1.796 31.531 29.700 0.059 0.000 1.257 402 E HN -0.035 nan 8.360 nan 0.000 0.626 403 F N 1.418 121.350 119.950 -0.031 0.000 2.730 403 F HA 0.428 4.955 4.527 0.000 0.000 0.335 403 F C -1.458 174.318 175.800 -0.039 0.000 1.212 403 F CA -0.726 57.256 58.000 -0.031 0.000 1.016 403 F CB 2.033 41.012 39.000 -0.034 0.000 1.290 403 F HN -0.235 nan 8.300 nan 0.000 0.495 404 S N 8.381 123.730 115.700 -0.586 0.000 2.382 404 S HA 0.476 4.946 4.470 0.000 0.000 0.228 404 S C -3.298 170.970 174.600 -0.553 0.000 0.996 404 S CA -0.801 57.052 58.200 -0.580 0.000 1.094 404 S CB 1.299 64.327 63.200 -0.285 0.000 1.209 404 S HN 0.403 nan 8.310 nan 0.000 0.420 405 P HA 0.413 nan 4.420 nan 0.000 0.284 405 P C -0.995 176.144 177.300 -0.269 0.000 1.258 405 P CA -0.828 62.017 63.100 -0.424 0.000 0.824 405 P CB 1.139 32.587 31.700 -0.420 0.000 1.038 406 L N 3.121 124.224 121.223 -0.200 0.000 2.272 406 L HA 0.329 4.669 4.340 0.000 0.000 0.284 406 L C 0.840 177.596 176.870 -0.190 0.000 1.045 406 L CA 0.442 55.159 54.840 -0.204 0.000 0.842 406 L CB 0.078 42.008 42.059 -0.217 0.000 1.224 406 L HN 0.314 nan 8.230 nan 0.000 0.430 407 K N 2.140 122.437 120.400 -0.171 0.000 2.380 407 K HA 0.323 4.643 4.320 0.000 0.000 0.200 407 K C 0.017 176.534 176.600 -0.139 0.000 1.201 407 K CA -0.113 56.096 56.287 -0.131 0.000 0.916 407 K CB 0.556 33.005 32.500 -0.085 0.000 1.187 407 K HN 0.505 nan 8.250 nan 0.000 0.498 408 N N 0.450 119.064 118.700 -0.144 0.000 2.432 408 N HA 0.374 5.114 4.740 0.000 0.000 0.292 408 N C -0.846 174.572 175.510 -0.154 0.000 1.193 408 N CA -0.444 52.530 53.050 -0.126 0.000 0.878 408 N CB 1.513 39.945 38.487 -0.090 0.000 1.252 408 N HN 0.021 nan 8.380 nan 0.000 0.520 409 A N -0.180 122.568 122.820 -0.119 0.000 2.287 409 A HA 0.177 4.497 4.320 0.000 0.000 0.273 409 A C 0.520 178.065 177.584 -0.065 0.000 1.091 409 A CA -0.292 51.688 52.037 -0.094 0.000 0.817 409 A CB 0.070 19.033 19.000 -0.062 0.000 1.069 409 A HN 0.611 nan 8.150 nan 0.000 0.492 410 D N 0.376 120.751 120.400 -0.041 0.000 2.411 410 D HA -0.030 4.610 4.640 0.000 0.000 0.226 410 D C 0.601 176.885 176.300 -0.027 0.000 0.988 410 D CA 1.150 55.130 54.000 -0.033 0.000 0.938 410 D CB -0.147 40.642 40.800 -0.018 0.000 0.883 410 D HN 0.401 nan 8.370 nan 0.000 0.525 415 K N 0.916 121.284 120.400 -0.053 0.000 2.258 415 K HA 0.663 4.983 4.320 0.000 0.000 0.236 415 K C 0.256 176.803 176.600 -0.089 0.000 1.008 415 K CA 0.062 56.309 56.287 -0.067 0.000 0.869 415 K CB -0.018 32.442 32.500 -0.066 0.000 1.171 415 K HN 0.378 nan 8.250 nan 0.000 0.447 416 D N 0.442 120.773 120.400 -0.115 0.000 2.697 416 D HA -0.165 4.475 4.640 0.000 0.000 0.235 416 D C -0.288 175.924 176.300 -0.145 0.000 1.167 416 D CA 1.667 55.579 54.000 -0.147 0.000 0.656 416 D CB -1.280 39.439 40.800 -0.135 0.000 1.025 416 D HN 0.835 nan 8.370 nan 0.000 0.419 417 N N -2.919 115.698 118.700 -0.139 0.000 2.629 417 N HA 0.555 5.295 4.740 0.000 0.000 0.279 417 N C -2.563 172.862 175.510 -0.143 0.000 1.344 417 N CA -1.775 51.189 53.050 -0.143 0.000 0.789 417 N CB 0.958 39.382 38.487 -0.105 0.000 1.508 417 N HN -0.334 nan 8.380 nan 0.000 0.516 418 P HA -0.084 nan 4.420 nan 0.000 0.218 418 P C 0.800 178.021 177.300 -0.132 0.000 1.148 418 P CA 1.780 64.836 63.100 -0.072 0.000 0.822 418 P CB 0.041 31.785 31.700 0.073 0.000 0.784 419 T N -0.911 113.554 114.554 -0.149 0.000 2.737 419 T HA -0.134 4.216 4.350 0.000 0.000 0.265 419 T C 1.887 176.421 174.700 -0.275 0.000 1.038 419 T CA 2.301 64.246 62.100 -0.259 0.000 1.144 419 T CB -1.274 67.509 68.868 -0.142 0.000 0.866 419 T HN 0.329 nan 8.240 nan 0.000 0.434 420 T N 1.188 115.666 114.554 -0.126 0.000 2.746 420 T HA 0.014 4.364 4.350 0.000 0.000 0.267 420 T C 2.254 176.880 174.700 -0.122 0.000 1.039 420 T CA 1.186 63.243 62.100 -0.073 0.000 1.142 420 T CB -0.646 68.175 68.868 -0.079 0.000 0.866 420 T HN 0.316 nan 8.240 nan 0.000 0.444 421 A N 2.292 125.016 122.820 -0.161 0.000 1.858 421 A HA -0.044 4.276 4.320 0.000 0.000 0.216 421 A C 2.533 180.008 177.584 -0.182 0.000 1.190 421 A CA 1.964 53.898 52.037 -0.172 0.000 0.617 421 A CB -0.942 17.962 19.000 -0.159 0.000 0.827 421 A HN 0.575 nan 8.150 nan 0.000 0.443 422 R N -1.015 119.359 120.500 -0.209 0.000 2.096 422 R HA -0.246 4.094 4.340 0.000 0.000 0.240 422 R C 2.038 178.200 176.300 -0.229 0.000 1.139 422 R CA 2.282 58.234 56.100 -0.248 0.000 0.952 422 R CB -0.592 29.527 30.300 -0.302 0.000 0.854 422 R HN 0.774 nan 8.270 nan 0.000 0.436 423 H N -0.910 118.068 119.070 -0.153 0.000 2.387 423 H HA -0.042 4.514 4.556 0.000 0.000 0.299 423 H C 2.020 177.241 175.328 -0.179 0.000 1.090 423 H CA 1.056 57.010 56.048 -0.157 0.000 1.332 423 H CB 0.059 29.743 29.762 -0.130 0.000 1.386 423 H HN 0.460 nan 8.280 nan 0.000 0.516 424 A N 0.985 123.766 122.820 -0.064 0.000 1.898 424 A HA -0.031 4.289 4.320 0.000 0.000 0.216 424 A C 1.392 178.848 177.584 -0.214 0.000 1.181 424 A CA 0.365 52.328 52.037 -0.124 0.000 0.620 424 A CB -0.600 18.321 19.000 -0.132 0.000 0.819 424 A HN 0.297 nan 8.150 nan 0.000 0.442 428 L N 2.974 124.053 121.223 -0.240 0.000 1.994 428 L HA 0.177 4.517 4.340 0.000 0.000 0.208 428 L C 1.935 178.478 176.870 -0.544 0.000 1.071 428 L CA 2.603 57.230 54.840 -0.355 0.000 0.745 428 L CB -1.064 40.736 42.059 -0.432 0.000 0.892 428 L HN 0.590 nan 8.230 nan 0.000 0.431 429 H N -2.640 116.013 119.070 -0.695 0.000 2.423 429 H HA -0.180 4.376 4.556 0.000 0.000 0.297 429 H C 2.111 177.358 175.328 -0.136 0.000 1.075 429 H CA 0.880 56.561 56.048 -0.611 0.000 1.342 429 H CB 0.050 29.562 29.762 -0.417 0.000 1.395 429 H HN 0.555 nan 8.280 nan 0.000 0.530 430 H N 0.747 119.787 119.070 -0.050 0.000 2.265 430 H HA -0.179 4.377 4.556 0.000 0.000 0.295 430 H C 2.256 177.654 175.328 0.117 0.000 1.084 430 H CA 2.243 58.281 56.048 -0.016 0.000 1.261 430 H CB -0.682 28.954 29.762 -0.211 0.000 1.360 430 H HN 0.273 nan 8.280 nan 0.000 0.487 431 C N -0.365 118.876 119.300 -0.099 0.000 2.425 431 C HA -0.146 4.314 4.460 0.000 0.000 0.277 431 C C 2.500 177.565 174.990 0.126 0.000 1.280 431 C CA 0.522 59.491 59.018 -0.082 0.000 1.744 431 C CB -1.455 26.296 27.740 0.019 0.000 1.989 431 C HN 0.709 nan 8.230 nan 0.000 0.491 432 W N 0.636 121.941 121.300 0.008 0.000 2.338 432 W HA -0.107 4.553 4.660 0.000 0.000 0.304 432 W C 2.396 178.903 176.519 -0.020 0.000 1.212 432 W CA 0.839 58.181 57.345 -0.006 0.000 1.264 432 W CB -1.676 27.770 29.460 -0.024 0.000 1.142 432 W HN 0.138 nan 8.180 nan 0.000 0.512 433 V N 0.488 120.542 119.914 0.233 0.000 2.358 433 V HA -0.284 3.836 4.120 0.000 0.000 0.246 433 V C 2.334 178.449 176.094 0.035 0.000 1.047 433 V CA 1.538 63.906 62.300 0.114 0.000 1.035 433 V CB -0.952 30.945 31.823 0.123 0.000 0.658 433 V HN 0.087 nan 8.190 nan 0.000 0.452 434 L N -0.009 121.232 121.223 0.030 0.000 2.027 434 L HA -0.146 4.194 4.340 0.000 0.000 0.206 434 L C 2.388 179.245 176.870 -0.022 0.000 1.074 434 L CA 1.478 56.295 54.840 -0.037 0.000 0.745 434 L CB -0.833 41.190 42.059 -0.059 0.000 0.898 434 L HN 0.346 nan 8.230 nan 0.000 0.433 435 N N 0.481 119.199 118.700 0.031 0.000 2.364 435 N HA -0.128 4.612 4.740 0.000 0.000 0.183 435 N C 1.447 176.964 175.510 0.012 0.000 1.022 435 N CA 1.364 54.435 53.050 0.034 0.000 0.883 435 N CB -0.136 38.393 38.487 0.070 0.000 0.965 435 N HN 0.308 nan 8.380 nan 0.000 0.438 436 A N -0.658 122.170 122.820 0.013 0.000 2.337 436 A HA 0.507 4.827 4.320 0.000 0.000 0.227 436 A C 1.473 179.047 177.584 -0.016 0.000 1.259 436 A CA 0.593 52.632 52.037 0.003 0.000 0.870 436 A CB -0.144 18.871 19.000 0.025 0.000 0.927 436 A HN 0.291 nan 8.150 nan 0.000 0.497 437 G N -1.607 107.156 108.800 -0.062 0.000 2.213 437 G HA2 -0.064 3.896 3.960 0.000 0.000 0.226 437 G HA3 -0.064 3.896 3.960 0.000 0.000 0.226 437 G C 0.857 175.585 174.900 -0.286 0.000 0.992 437 G CA 0.122 45.154 45.100 -0.114 0.000 0.632 437 G HN 1.401 nan 8.290 nan 0.000 0.511 438 G N -0.285 108.383 108.800 -0.220 0.000 2.699 438 G HA2 0.501 4.461 3.960 0.000 0.000 0.246 438 G HA3 0.501 4.461 3.960 0.000 0.000 0.246 438 G C -0.308 174.223 174.900 -0.615 0.000 1.219 438 G CA 0.229 45.187 45.100 -0.238 0.000 0.866 438 G HN 0.601 nan 8.290 nan 0.000 0.572 439 H N -0.993 118.053 119.070 -0.040 0.000 2.961 439 H HA 0.376 4.932 4.556 0.000 0.000 0.371 439 H C -1.276 173.954 175.328 -0.164 0.000 1.190 439 H CA -0.487 55.544 56.048 -0.028 0.000 1.138 439 H CB 1.803 31.559 29.762 -0.009 0.000 1.816 439 H HN 0.343 nan 8.280 nan 0.000 0.551 440 F N 0.836 120.946 119.950 0.267 0.000 2.470 440 F HA 0.550 5.077 4.527 0.000 0.000 0.329 440 F C 0.127 175.976 175.800 0.081 0.000 1.072 440 F CA -0.706 57.412 58.000 0.196 0.000 0.989 440 F CB 1.645 40.758 39.000 0.188 0.000 1.193 440 F HN 0.268 nan 8.300 nan 0.000 0.481 441 I N 1.359 122.023 120.570 0.156 0.000 2.769 441 I HA 0.258 4.428 4.170 0.000 0.000 0.298 441 I C -1.082 174.874 176.117 -0.268 0.000 1.128 441 I CA -0.584 60.707 61.300 -0.015 0.000 1.031 441 I CB 1.723 39.717 38.000 -0.009 0.000 1.235 441 I HN 0.706 nan 8.210 nan 0.000 0.423 442 D N 4.182 124.471 120.400 -0.185 0.000 2.478 442 D HA 0.277 4.917 4.640 0.000 0.000 0.269 442 D C 1.027 177.328 176.300 0.000 0.000 1.232 442 D CA 0.355 54.224 54.000 -0.218 0.000 1.059 442 D CB 0.308 41.086 40.800 -0.037 0.000 1.104 442 D HN 0.559 nan 8.370 nan 0.000 0.566 443 E N -0.253 120.119 120.200 0.287 0.000 2.118 443 E HA -0.220 4.130 4.350 0.000 0.000 0.195 443 E C 1.440 178.134 176.600 0.157 0.000 0.992 443 E CA 1.550 58.139 56.400 0.315 0.000 0.804 443 E CB -0.973 28.851 29.700 0.206 0.000 0.741 443 E HN 0.518 nan 8.360 nan 0.000 0.458 444 N N -0.549 118.208 118.700 0.096 0.000 2.461 444 N HA 0.163 4.903 4.740 0.000 0.000 0.188 444 N C 1.327 176.864 175.510 0.046 0.000 1.134 444 N CA 0.902 53.987 53.050 0.059 0.000 0.878 444 N CB 0.892 39.403 38.487 0.039 0.000 0.972 444 N HN 0.636 nan 8.380 nan 0.000 0.456 445 G N 0.734 109.565 108.800 0.053 0.000 2.148 445 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 445 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 445 G C 0.081 174.982 174.900 0.002 0.000 0.981 445 G CA 0.579 45.696 45.100 0.029 0.000 0.670 445 G HN 0.501 nan 8.290 nan 0.000 0.528 446 S N -0.269 115.432 115.700 0.002 0.000 2.554 446 S HA 0.728 5.198 4.470 0.000 0.000 0.278 446 S C 0.461 175.059 174.600 -0.003 0.000 1.242 446 S CA -0.301 57.895 58.200 -0.007 0.000 1.051 446 S CB 1.492 64.690 63.200 -0.003 0.000 0.986 446 S HN 0.917 nan 8.310 nan 0.000 0.502 447 R N 2.046 122.543 120.500 -0.005 0.000 2.490 447 R HA 0.500 4.840 4.340 0.000 0.000 0.280 447 R C -0.609 175.722 176.300 0.051 0.000 1.077 447 R CA -0.738 55.377 56.100 0.025 0.000 1.065 447 R CB 0.060 30.363 30.300 0.005 0.000 1.003 447 R HN 0.621 nan 8.270 nan 0.000 0.470 448 L N 3.235 124.517 121.223 0.098 0.000 2.395 448 L HA 0.367 4.707 4.340 0.000 0.000 0.269 448 L C -1.558 175.386 176.870 0.123 0.000 1.133 448 L CA -2.220 52.676 54.840 0.094 0.000 0.812 448 L CB 0.636 42.755 42.059 0.100 0.000 1.125 448 L HN 0.586 nan 8.230 nan 0.000 0.452 449 P HA 0.086 nan 4.420 nan 0.000 0.274 449 P C 0.033 177.416 177.300 0.139 0.000 1.246 449 P CA -0.438 62.720 63.100 0.097 0.000 0.795 449 P CB 0.964 32.698 31.700 0.057 0.000 1.006 450 A N 1.659 124.568 122.820 0.148 0.000 2.019 450 A HA -0.028 4.292 4.320 0.000 0.000 0.219 450 A C 1.322 179.020 177.584 0.191 0.000 1.164 450 A CA 1.061 53.215 52.037 0.195 0.000 0.644 450 A CB -0.824 18.251 19.000 0.125 0.000 0.805 450 A HN 0.548 nan 8.150 nan 0.000 0.449 451 I N 0.048 120.675 120.570 0.095 0.000 2.555 451 I HA 0.216 4.386 4.170 0.000 0.000 0.275 451 I C -1.970 174.152 176.117 0.008 0.000 1.082 451 I CA -1.477 59.848 61.300 0.042 0.000 1.167 451 I CB 1.709 39.725 38.000 0.028 0.000 1.312 451 I HN 0.041 nan 8.210 nan 0.000 0.493 452 P HA 0.095 nan 4.420 nan 0.000 0.217 452 P C 0.592 177.867 177.300 -0.042 0.000 1.154 452 P CA 0.861 63.942 63.100 -0.032 0.000 0.841 452 P CB 0.298 31.960 31.700 -0.063 0.000 0.790 478 P HA 0.654 nan 4.420 nan 0.000 0.292 478 P C -0.743 176.430 177.300 -0.212 0.000 1.287 478 P CA -0.198 62.771 63.100 -0.218 0.000 0.800 478 P CB 1.201 32.748 31.700 -0.255 0.000 0.945 479 I N 2.504 122.869 120.570 -0.343 0.000 2.752 479 I HA -0.082 4.088 4.170 0.000 0.000 0.286 479 I C 0.995 176.915 176.117 -0.329 0.000 1.180 479 I CA 0.464 61.517 61.300 -0.411 0.000 1.404 479 I CB -0.101 37.425 38.000 -0.790 0.000 1.389 479 I HN 0.249 nan 8.210 nan 0.000 0.549 480 Q N 5.666 125.365 119.800 -0.169 0.000 2.288 480 Q HA 0.349 4.689 4.340 0.000 0.000 0.258 480 Q C -0.817 175.159 176.000 -0.040 0.000 0.957 480 Q CA -0.116 55.635 55.803 -0.087 0.000 0.919 480 Q CB 1.732 30.457 28.738 -0.022 0.000 1.185 480 Q HN 0.652 nan 8.270 nan 0.000 0.408 481 C N 3.045 122.325 119.300 -0.033 0.000 2.782 481 C HA 0.467 4.927 4.460 0.000 0.000 0.328 481 C C -1.354 173.668 174.990 0.054 0.000 1.145 481 C CA -0.271 58.783 59.018 0.059 0.000 1.358 481 C CB 1.748 29.552 27.740 0.108 0.000 1.841 481 C HN 0.968 nan 8.230 nan 0.000 0.477 482 E N 4.170 124.436 120.200 0.110 0.000 2.311 482 E HA 0.552 4.902 4.350 0.000 0.000 0.281 482 E C -1.634 175.068 176.600 0.171 0.000 0.905 482 E CA -0.341 56.168 56.400 0.182 0.000 0.778 482 E CB 1.494 31.230 29.700 0.060 0.000 1.240 482 E HN 0.694 nan 8.360 nan 0.000 0.410 483 I N 2.583 123.287 120.570 0.224 0.000 2.406 483 I HA 0.176 4.346 4.170 0.000 0.000 0.290 483 I C 0.334 176.472 176.117 0.036 0.000 0.999 483 I CA -0.576 60.712 61.300 -0.019 0.000 1.124 483 I CB 1.926 39.819 38.000 -0.178 0.000 1.289 483 I HN 0.358 nan 8.210 nan 0.000 0.441 484 S N 7.163 122.879 115.700 0.028 0.000 2.549 484 S HA 0.148 4.618 4.470 0.000 0.000 0.286 484 S C -1.584 173.055 174.600 0.064 0.000 1.314 484 S CA -0.757 57.474 58.200 0.052 0.000 1.062 484 S CB 0.893 64.119 63.200 0.043 0.000 0.865 484 S HN 0.372 nan 8.310 nan 0.000 0.498 485 P HA -0.078 nan 4.420 nan 0.000 0.216 485 P C 1.397 178.760 177.300 0.105 0.000 1.150 485 P CA 1.054 64.220 63.100 0.109 0.000 0.837 485 P CB -0.044 31.716 31.700 0.101 0.000 0.786 486 L N -1.578 119.699 121.223 0.090 0.000 2.270 486 L HA -0.202 4.138 4.340 0.000 0.000 0.217 486 L C 1.847 178.767 176.870 0.083 0.000 1.107 486 L CA 1.103 55.996 54.840 0.088 0.000 0.772 486 L CB -0.740 41.369 42.059 0.083 0.000 0.902 486 L HN 0.050 nan 8.230 nan 0.000 0.439 487 I N -2.120 118.490 120.570 0.066 0.000 2.810 487 I HA 0.040 4.210 4.170 0.000 0.000 0.262 487 I C 1.059 177.209 176.117 0.056 0.000 1.131 487 I CA 0.684 62.020 61.300 0.061 0.000 1.453 487 I CB -0.053 37.921 38.000 -0.043 0.000 1.161 487 I HN 0.036 nan 8.210 nan 0.000 0.444 488 S N -1.208 114.511 115.700 0.033 0.000 2.668 488 S HA 0.297 4.767 4.470 0.000 0.000 0.277 488 S C 0.116 174.713 174.600 -0.005 0.000 1.170 488 S CA -0.570 57.606 58.200 -0.040 0.000 0.994 488 S CB 0.985 64.086 63.200 -0.165 0.000 1.051 488 S HN 0.211 nan 8.310 nan 0.000 0.484 489 Y N 4.726 124.952 120.300 -0.124 0.000 2.176 489 Y HA 0.433 4.983 4.550 0.000 0.000 0.291 489 Y C 1.352 177.186 175.900 -0.110 0.000 1.122 489 Y CA 1.782 59.856 58.100 -0.043 0.000 1.128 489 Y CB 0.158 38.598 38.460 -0.033 0.000 1.005 489 Y HN 0.758 nan 8.280 nan 0.000 0.509 490 A N -1.313 121.349 122.820 -0.264 0.000 2.676 490 A HA 0.560 4.880 4.320 0.000 0.000 0.258 490 A C 0.885 177.760 177.584 -1.182 0.000 0.898 490 A CA 0.262 51.992 52.037 -0.513 0.000 1.087 490 A CB -0.449 18.542 19.000 -0.016 0.000 1.214 490 A HN 0.905 nan 8.150 nan 0.000 0.474 491 G N 0.166 107.830 108.800 -1.894 0.000 2.184 491 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 491 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 491 G C 0.085 174.598 174.900 -0.645 0.000 0.995 491 G CA 0.180 44.248 45.100 -1.719 0.000 0.651 491 G HN 0.981 nan 8.290 nan 0.000 0.511 492 E N 1.059 120.994 120.200 -0.442 0.000 2.349 492 E HA 0.505 4.855 4.350 0.000 0.000 0.262 492 E C 1.096 177.627 176.600 -0.116 0.000 1.088 492 E CA 0.336 56.619 56.400 -0.195 0.000 0.899 492 E CB 0.728 30.364 29.700 -0.107 0.000 1.044 492 E HN 1.700 nan 8.360 nan 0.000 0.420 493 G N 1.686 110.464 108.800 -0.035 0.000 2.136 493 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 493 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 493 G C 0.466 175.436 174.900 0.116 0.000 0.989 493 G CA 0.426 45.544 45.100 0.031 0.000 0.682 493 G HN 0.444 nan 8.290 nan 0.000 0.522 494 L N -0.773 120.505 121.223 0.091 0.000 2.701 494 L HA 0.312 4.652 4.340 0.000 0.000 0.238 494 L C 2.311 179.273 176.870 0.153 0.000 1.106 494 L CA 0.367 55.326 54.840 0.199 0.000 0.898 494 L CB 0.030 42.146 42.059 0.096 0.000 1.188 494 L HN 0.247 nan 8.230 nan 0.000 0.508 495 E N 0.816 121.052 120.200 0.059 0.000 2.153 495 E HA -0.167 4.183 4.350 0.000 0.000 0.194 495 E C 2.165 178.778 176.600 0.021 0.000 0.988 495 E CA 1.148 57.569 56.400 0.034 0.000 0.811 495 E CB -0.091 29.612 29.700 0.005 0.000 0.746 495 E HN 0.534 nan 8.360 nan 0.000 0.466 496 G N -0.011 108.767 108.800 -0.036 0.000 2.422 496 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 496 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 496 G C 1.025 175.853 174.900 -0.120 0.000 1.146 496 G CA 0.629 45.651 45.100 -0.131 0.000 0.769 496 G HN 0.236 nan 8.290 nan 0.000 0.547 497 Y N 0.036 120.346 120.300 0.017 0.000 2.286 497 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 497 Y C 2.661 178.631 175.900 0.117 0.000 1.124 497 Y CA 1.297 59.419 58.100 0.035 0.000 1.178 497 Y CB 0.122 38.574 38.460 -0.014 0.000 1.010 497 Y HN 0.180 nan 8.280 nan 0.000 0.536 498 V N -4.241 115.828 119.914 0.259 0.000 3.451 498 V HA 0.588 4.708 4.120 0.000 0.000 0.288 498 V C 0.727 176.930 176.094 0.181 0.000 1.502 498 V CA -0.290 62.199 62.300 0.314 0.000 1.026 498 V CB -0.626 31.302 31.823 0.174 0.000 0.840 498 V HN 0.059 nan 8.190 nan 0.000 0.437 499 A N 1.286 124.162 122.820 0.095 0.000 2.515 499 A HA 0.392 4.712 4.320 0.000 0.000 0.263 499 A C 0.816 178.422 177.584 0.037 0.000 1.096 499 A CA 0.972 53.032 52.037 0.038 0.000 0.769 499 A CB -0.891 18.125 19.000 0.025 0.000 1.040 499 A HN 0.868 nan 8.150 nan 0.000 0.505 500 D N 0.161 120.583 120.400 0.036 0.000 2.911 500 D HA -0.154 4.486 4.640 0.000 0.000 0.227 500 D C 0.033 176.356 176.300 0.038 0.000 1.164 500 D CA 2.057 56.110 54.000 0.089 0.000 0.782 500 D CB -1.028 39.812 40.800 0.067 0.000 1.094 500 D HN 0.768 nan 8.370 nan 0.000 0.425 501 K N 0.400 120.781 120.400 -0.032 0.000 2.156 501 K HA 0.511 4.832 4.320 0.000 0.000 0.254 501 K C -0.016 176.307 176.600 -0.462 0.000 0.950 501 K CA -0.748 55.380 56.287 -0.265 0.000 0.849 501 K CB 1.502 33.789 32.500 -0.354 0.000 1.100 501 K HN 0.110 nan 8.250 nan 0.000 0.434 502 E N 1.606 121.473 120.200 -0.556 0.000 2.214 502 E HA 0.408 4.758 4.350 0.000 0.000 0.274 502 E C -1.054 175.086 176.600 -0.767 0.000 0.977 502 E CA -0.640 55.494 56.400 -0.442 0.000 0.827 502 E CB 1.127 30.721 29.700 -0.177 0.000 1.130 502 E HN 0.226 nan 8.360 nan 0.000 0.394 503 F N 0.432 120.319 119.950 -0.105 0.000 2.565 503 F HA 0.225 4.752 4.527 0.000 0.000 0.313 503 F C 0.002 175.855 175.800 0.088 0.000 1.091 503 F CA -0.901 57.067 58.000 -0.054 0.000 0.915 503 F CB 1.544 40.415 39.000 -0.214 0.000 1.208 503 F HN 0.427 nan 8.300 nan 0.000 0.453 504 H N 2.153 121.396 119.070 0.289 0.000 2.597 504 H HA 0.675 5.231 4.556 0.000 0.000 0.303 504 H C -0.504 174.994 175.328 0.285 0.000 1.057 504 H CA -0.541 55.661 56.048 0.256 0.000 1.261 504 H CB 1.144 31.001 29.762 0.159 0.000 1.397 504 H HN 0.825 nan 8.280 nan 0.000 0.461 505 A N 6.271 129.431 122.820 0.566 0.000 2.366 505 A HA 0.344 4.664 4.320 0.000 0.000 0.249 505 A C -2.096 175.700 177.584 0.353 0.000 1.084 505 A CA -1.267 51.020 52.037 0.416 0.000 0.794 505 A CB -0.262 18.892 19.000 0.258 0.000 1.034 505 A HN 0.586 nan 8.150 nan 0.000 0.491 506 P HA 0.236 nan 4.420 nan 0.000 0.263 506 P C -0.872 176.546 177.300 0.196 0.000 1.195 506 P CA 0.154 63.348 63.100 0.156 0.000 0.762 506 P CB 0.313 32.071 31.700 0.095 0.000 0.799 507 L N 5.491 126.842 121.223 0.213 0.000 2.296 507 L HA 0.553 4.893 4.340 0.000 0.000 0.286 507 L C -0.936 175.997 176.870 0.106 0.000 1.023 507 L CA -0.216 54.727 54.840 0.171 0.000 0.812 507 L CB 0.692 42.874 42.059 0.205 0.000 1.223 507 L HN 0.260 nan 8.230 nan 0.000 0.421 508 I N 5.746 126.373 120.570 0.095 0.000 2.608 508 I HA 0.463 4.633 4.170 0.000 0.000 0.295 508 I C -0.862 175.291 176.117 0.060 0.000 1.049 508 I CA -0.531 60.823 61.300 0.090 0.000 1.063 508 I CB 2.127 40.197 38.000 0.118 0.000 1.248 508 I HN 0.502 nan 8.210 nan 0.000 0.424 509 I N 5.291 125.847 120.570 -0.024 0.000 2.418 509 I HA 0.407 4.577 4.170 0.000 0.000 0.287 509 I C -1.180 174.885 176.117 -0.085 0.000 1.008 509 I CA -0.402 60.804 61.300 -0.157 0.000 1.104 509 I CB 1.633 39.398 38.000 -0.391 0.000 1.264 509 I HN 0.596 nan 8.210 nan 0.000 0.438 510 D N 3.209 123.596 120.400 -0.021 0.000 2.895 510 D HA 0.280 4.920 4.640 0.000 0.000 0.320 510 D C 0.805 177.148 176.300 0.072 0.000 1.249 510 D CA -0.122 53.902 54.000 0.039 0.000 0.997 510 D CB 0.363 41.218 40.800 0.091 0.000 1.430 510 D HN 0.304 nan 8.370 nan 0.000 0.558 511 E N -0.439 119.820 120.200 0.099 0.000 2.273 511 E HA -0.178 4.172 4.350 0.000 0.000 0.198 511 E C 0.963 177.645 176.600 0.136 0.000 1.002 511 E CA 1.608 58.076 56.400 0.113 0.000 0.828 511 E CB -0.964 28.794 29.700 0.097 0.000 0.747 511 E HN 0.444 nan 8.360 nan 0.000 0.491 512 N N -0.169 118.638 118.700 0.178 0.000 2.251 512 N HA 0.350 5.090 4.740 0.000 0.000 0.217 512 N C 0.879 176.465 175.510 0.127 0.000 1.124 512 N CA 0.738 53.904 53.050 0.194 0.000 0.843 512 N CB 1.036 39.677 38.487 0.256 0.000 1.024 512 N HN 0.620 nan 8.380 nan 0.000 0.501 513 G N 0.442 109.293 108.800 0.085 0.000 2.548 513 G HA2 -0.218 3.742 3.960 0.000 0.000 0.208 513 G HA3 -0.218 3.742 3.960 0.000 0.000 0.208 513 G C -0.356 174.361 174.900 -0.304 0.000 1.308 513 G CA -0.348 44.754 45.100 0.004 0.000 0.924 513 G HN 0.337 nan 8.290 nan 0.000 0.540 514 V N -1.275 118.471 119.914 -0.281 0.000 2.953 514 V HA 0.854 4.974 4.120 0.000 0.000 0.304 514 V C 0.114 175.857 176.094 -0.585 0.000 1.073 514 V CA -0.253 61.853 62.300 -0.323 0.000 1.064 514 V CB 1.473 33.224 31.823 -0.120 0.000 1.047 514 V HN 1.193 nan 8.190 nan 0.000 0.478 515 H N 2.027 121.118 119.070 0.035 0.000 2.947 515 H HA 0.604 5.160 4.556 0.000 0.000 0.354 515 H C -0.961 174.422 175.328 0.092 0.000 1.085 515 H CA -0.455 55.633 56.048 0.066 0.000 1.253 515 H CB 2.190 31.979 29.762 0.044 0.000 1.757 515 H HN 0.874 nan 8.280 nan 0.000 0.523 516 E N 0.000 120.336 120.200 0.226 0.000 2.725 516 E HA 0.000 4.350 4.350 0.000 0.000 0.291 516 E CA 0.000 56.521 56.400 0.201 0.000 0.976 516 E CB 0.000 29.837 29.700 0.228 0.000 0.812 516 E HN 0.000 nan 8.360 nan 0.000 0.440