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 3lt3_1_B DATA FIRST_RESID 181 DATA SEQUENCE VIPVASPDPA LVNNPVVAAT EPSVVKIRSL XXXCQKVLEG TGFVISPDRV DATA SEQUENCE MTNAHVVAGS NNVTVYAXDK PFEATVVSYD PSVDVAILAV PHLPPPPLVF DATA SEQUENCE AAEPAKTGAD VVVLGYPGGG NFTATPARIR EAIRLSGPDI YGDPEPVTRD DATA SEQUENCE VYTIRADVEQ GDAGGPLIDL NGQVLGVVFG AXXXXXETGF VLTAGEVAGQ DATA SEQUENCE LAKIGATQ 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 181 V HA 0.000 nan 4.120 nan 0.000 0.244 181 V C 0.000 176.087 176.094 -0.011 0.000 1.182 181 V CA 0.000 62.304 62.300 0.006 0.000 1.235 181 V CB 0.000 31.838 31.823 0.025 0.000 1.184 182 I N 2.478 123.045 120.570 -0.005 0.000 7.627 182 I HA 0.085 4.255 4.170 -0.000 0.000 0.126 182 I C -1.212 174.893 176.117 -0.021 0.000 1.803 182 I CA 0.495 61.789 61.300 -0.010 0.000 2.130 182 I CB -1.682 36.313 38.000 -0.008 0.000 3.611 182 I HN 1.136 nan 8.210 nan 0.000 0.197 183 P HA 0.697 nan 4.420 nan 0.000 0.276 183 P C -0.035 177.252 177.300 -0.022 0.000 1.230 183 P CA 0.766 63.853 63.100 -0.022 0.000 0.776 183 P CB 1.634 33.325 31.700 -0.016 0.000 0.888 184 V N -0.372 119.525 119.914 -0.028 0.000 3.155 184 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 184 V C 0.021 176.098 176.094 -0.028 0.000 1.162 184 V CA -1.570 60.713 62.300 -0.028 0.000 1.048 184 V CB 1.026 32.828 31.823 -0.034 0.000 1.092 184 V HN 0.646 nan 8.190 nan 0.000 0.447 185 A N 1.353 124.157 122.820 -0.027 0.000 2.448 185 A HA 0.570 4.890 4.320 -0.000 0.000 0.239 185 A C 0.826 178.393 177.584 -0.030 0.000 1.080 185 A CA 0.522 52.544 52.037 -0.026 0.000 0.779 185 A CB -0.202 18.784 19.000 -0.024 0.000 1.026 185 A HN 2.039 nan 8.150 nan 0.000 0.499 186 S N 1.571 117.255 115.700 -0.027 0.000 2.572 186 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 186 S C -2.503 172.077 174.600 -0.032 0.000 1.341 186 S CA -0.911 57.271 58.200 -0.030 0.000 1.043 186 S CB -0.120 63.065 63.200 -0.026 0.000 0.887 186 S HN 0.490 nan 8.310 nan 0.000 0.516 187 P HA 0.100 nan 4.420 nan 0.000 0.266 187 P C -0.446 176.834 177.300 -0.034 0.000 1.195 187 P CA -0.064 63.012 63.100 -0.039 0.000 0.768 187 P CB 0.276 31.950 31.700 -0.044 0.000 0.838 188 D N 4.111 124.491 120.400 -0.034 0.000 2.382 188 D HA 0.004 4.644 4.640 -0.000 0.000 0.259 188 D C -1.418 174.865 176.300 -0.028 0.000 1.224 188 D CA -1.435 52.548 54.000 -0.029 0.000 0.894 188 D CB 0.682 41.465 40.800 -0.028 0.000 1.127 188 D HN 0.158 nan 8.370 nan 0.000 0.487 189 P HA -0.043 nan 4.420 nan 0.000 0.220 189 P C 0.718 178.005 177.300 -0.021 0.000 1.148 189 P CA 0.730 63.816 63.100 -0.024 0.000 0.803 189 P CB 0.220 31.908 31.700 -0.020 0.000 0.782 190 A N -0.944 121.864 122.820 -0.019 0.000 2.235 190 A HA 0.004 4.324 4.320 -0.000 0.000 0.208 190 A C 1.908 179.482 177.584 -0.016 0.000 1.172 190 A CA 0.505 52.533 52.037 -0.016 0.000 0.786 190 A CB -1.426 17.565 19.000 -0.014 0.000 0.804 190 A HN 0.140 nan 8.150 nan 0.000 0.479 191 L N -0.028 121.182 121.223 -0.021 0.000 2.362 191 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 191 L C 2.473 179.332 176.870 -0.018 0.000 1.134 191 L CA 1.006 55.833 54.840 -0.023 0.000 0.807 191 L CB -0.394 41.646 42.059 -0.032 0.000 0.927 191 L HN 0.460 nan 8.230 nan 0.000 0.447 192 V N -3.248 116.655 119.914 -0.017 0.000 2.594 192 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 192 V C 1.280 177.378 176.094 0.008 0.000 1.069 192 V CA 2.100 64.394 62.300 -0.010 0.000 1.082 192 V CB -0.788 31.026 31.823 -0.016 0.000 0.680 192 V HN 0.522 nan 8.190 nan 0.000 0.469 193 N N 0.204 118.905 118.700 0.003 0.000 2.205 193 N HA 0.127 4.867 4.740 -0.000 0.000 0.201 193 N C 0.515 176.027 175.510 0.003 0.000 1.128 193 N CA -0.173 52.881 53.050 0.006 0.000 0.867 193 N CB 0.025 38.514 38.487 0.002 0.000 0.996 193 N HN 0.444 nan 8.380 nan 0.000 0.503 194 N N 2.134 120.834 118.700 -0.001 0.000 2.412 194 N HA -0.008 4.732 4.740 -0.000 0.000 0.258 194 N C -1.716 173.792 175.510 -0.002 0.000 1.236 194 N CA -0.985 52.062 53.050 -0.005 0.000 0.882 194 N CB 1.032 39.512 38.487 -0.011 0.000 1.066 194 N HN -0.042 nan 8.380 nan 0.000 0.465 195 P HA -0.181 nan 4.420 nan 0.000 0.219 195 P C 1.444 178.739 177.300 -0.008 0.000 1.144 195 P CA 0.961 64.057 63.100 -0.007 0.000 0.806 195 P CB 0.093 31.788 31.700 -0.009 0.000 0.771 196 V N -3.844 116.064 119.914 -0.009 0.000 2.594 196 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 196 V C 1.997 178.091 176.094 -0.000 0.000 1.069 196 V CA 1.740 64.033 62.300 -0.012 0.000 1.082 196 V CB -1.686 30.124 31.823 -0.021 0.000 0.680 196 V HN -0.028 nan 8.190 nan 0.000 0.469 197 V N 1.282 121.207 119.914 0.018 0.000 2.270 197 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 197 V C 3.141 179.251 176.094 0.027 0.000 1.043 197 V CA 2.329 64.666 62.300 0.063 0.000 1.014 197 V CB -1.386 30.490 31.823 0.088 0.000 0.645 197 V HN 0.643 nan 8.190 nan 0.000 0.447 198 A N -0.088 122.731 122.820 -0.003 0.000 1.972 198 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 198 A C 2.349 179.905 177.584 -0.047 0.000 1.169 198 A CA 1.906 53.919 52.037 -0.039 0.000 0.635 198 A CB -0.680 18.305 19.000 -0.025 0.000 0.810 198 A HN 0.583 nan 8.150 nan 0.000 0.446 199 A N -0.593 122.209 122.820 -0.030 0.000 2.015 199 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 199 A C 2.230 179.792 177.584 -0.035 0.000 1.163 199 A CA 2.243 54.262 52.037 -0.030 0.000 0.646 199 A CB -0.719 18.268 19.000 -0.023 0.000 0.806 199 A HN 0.728 nan 8.150 nan 0.000 0.448 200 T N -3.832 110.702 114.554 -0.034 0.000 2.969 200 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 200 T C 1.542 176.217 174.700 -0.041 0.000 1.021 200 T CA 0.691 62.774 62.100 -0.028 0.000 1.003 200 T CB 0.002 68.857 68.868 -0.022 0.000 1.040 200 T HN 0.503 nan 8.240 nan 0.000 0.492 201 E N 2.506 122.628 120.200 -0.131 0.000 2.086 201 E HA -0.141 4.209 4.350 -0.000 0.000 0.200 201 E C -0.757 175.662 176.600 -0.303 0.000 1.012 201 E CA 1.710 57.847 56.400 -0.438 0.000 0.812 201 E CB -0.857 28.399 29.700 -0.740 0.000 0.743 201 E HN 0.404 nan 8.360 nan 0.000 0.453 202 P HA -0.071 nan 4.420 nan 0.000 0.219 202 P C 0.864 178.160 177.300 -0.006 0.000 1.146 202 P CA 1.297 64.352 63.100 -0.076 0.000 0.808 202 P CB 0.125 31.795 31.700 -0.050 0.000 0.779 203 S N -1.474 114.235 115.700 0.015 0.000 2.575 203 S HA 0.087 4.557 4.470 -0.000 0.000 0.215 203 S C 0.669 175.369 174.600 0.168 0.000 0.966 203 S CA 0.028 58.272 58.200 0.073 0.000 0.911 203 S CB -0.117 63.124 63.200 0.069 0.000 0.780 203 S HN -0.085 nan 8.310 nan 0.000 0.514 204 V N 3.427 123.459 119.914 0.196 0.000 2.350 204 V HA 0.460 4.580 4.120 -0.000 0.000 0.276 204 V C -0.027 176.355 176.094 0.480 0.000 1.028 204 V CA -0.691 61.828 62.300 0.365 0.000 0.860 204 V CB 1.057 33.154 31.823 0.457 0.000 0.990 204 V HN 0.226 nan 8.190 nan 0.000 0.453 205 V N 2.283 122.452 119.914 0.425 0.000 2.715 205 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 205 V C -0.352 175.792 176.094 0.083 0.000 1.054 205 V CA -1.207 61.252 62.300 0.264 0.000 0.928 205 V CB 1.764 33.671 31.823 0.140 0.000 1.007 205 V HN 0.772 nan 8.190 nan 0.000 0.437 206 K N 2.610 122.782 120.400 -0.381 0.000 2.205 206 K HA 0.702 5.022 4.320 -0.000 0.000 0.279 206 K C -1.226 175.365 176.600 -0.015 0.000 1.027 206 K CA -0.580 55.415 56.287 -0.487 0.000 0.932 206 K CB 1.109 33.058 32.500 -0.918 0.000 1.032 206 K HN 0.791 nan 8.250 nan 0.000 0.466 207 I N 2.627 123.223 120.570 0.043 0.000 2.436 207 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 207 I C -0.686 175.498 176.117 0.112 0.000 1.010 207 I CA -0.760 60.599 61.300 0.098 0.000 1.098 207 I CB 2.080 40.127 38.000 0.078 0.000 1.266 207 I HN 0.368 nan 8.210 nan 0.000 0.434 208 R N 3.026 123.615 120.500 0.148 0.000 2.480 208 R HA 0.751 5.091 4.340 -0.000 0.000 0.306 208 R C -0.674 175.681 176.300 0.091 0.000 0.958 208 R CA -1.088 55.089 56.100 0.128 0.000 0.861 208 R CB 1.786 32.199 30.300 0.188 0.000 1.171 208 R HN 0.797 nan 8.270 nan 0.000 0.445 209 S N -0.243 115.498 115.700 0.068 0.000 2.521 209 S HA 0.880 5.350 4.470 -0.000 0.000 0.295 209 S C 0.079 174.705 174.600 0.044 0.000 1.098 209 S CA -0.578 57.653 58.200 0.050 0.000 0.999 209 S CB 1.403 64.630 63.200 0.044 0.000 1.034 209 S HN 0.802 nan 8.310 nan 0.000 0.483 215 Q N -0.526 119.283 119.800 0.014 0.000 3.159 215 Q HA 0.546 4.886 4.340 -0.000 0.000 0.280 215 Q C -0.134 175.876 176.000 0.016 0.000 1.403 215 Q CA 0.799 56.611 55.803 0.014 0.000 0.957 215 Q CB -0.419 28.326 28.738 0.012 0.000 1.729 215 Q HN 1.163 nan 8.270 nan 0.000 0.551 216 K N -0.075 120.337 120.400 0.019 0.000 2.656 216 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 216 K C -1.032 175.584 176.600 0.026 0.000 1.002 216 K CA -0.023 56.276 56.287 0.021 0.000 0.880 216 K CB 0.937 33.449 32.500 0.021 0.000 1.232 216 K HN 1.048 nan 8.250 nan 0.000 0.456 217 V N 4.557 124.487 119.914 0.026 0.000 2.432 217 V HA 0.574 4.694 4.120 -0.000 0.000 0.271 217 V C -0.194 175.922 176.094 0.037 0.000 1.046 217 V CA -0.651 61.668 62.300 0.032 0.000 0.945 217 V CB 0.353 32.194 31.823 0.030 0.000 0.992 217 V HN 0.732 nan 8.190 nan 0.000 0.471 218 L N 6.688 127.937 121.223 0.044 0.000 2.265 218 L HA 0.680 5.020 4.340 -0.000 0.000 0.288 218 L C 0.490 177.395 176.870 0.058 0.000 1.058 218 L CA 0.310 55.181 54.840 0.052 0.000 0.809 218 L CB 1.029 43.122 42.059 0.057 0.000 1.179 218 L HN 0.858 nan 8.230 nan 0.000 0.429 219 E N 2.240 122.476 120.200 0.059 0.000 2.238 219 E HA 0.825 5.175 4.350 -0.000 0.000 0.267 219 E C -0.310 176.339 176.600 0.082 0.000 0.887 219 E CA -0.121 56.318 56.400 0.065 0.000 0.769 219 E CB 2.202 31.932 29.700 0.050 0.000 1.187 219 E HN 0.781 nan 8.360 nan 0.000 0.416 220 G N -0.197 108.660 108.800 0.096 0.000 2.731 220 G HA2 0.670 4.630 3.960 -0.000 0.000 0.309 220 G HA3 0.670 4.630 3.960 -0.000 0.000 0.309 220 G C -0.557 174.438 174.900 0.159 0.000 1.273 220 G CA 0.278 45.453 45.100 0.125 0.000 0.798 220 G HN 0.768 nan 8.290 nan 0.000 0.509 221 T N -1.022 113.650 114.554 0.197 0.000 2.907 221 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 221 T C 0.010 174.857 174.700 0.244 0.000 1.043 221 T CA 0.152 62.414 62.100 0.271 0.000 1.003 221 T CB 1.843 70.906 68.868 0.327 0.000 1.084 221 T HN 1.230 nan 8.240 nan 0.000 0.483 222 G N 0.676 109.638 108.800 0.269 0.000 2.766 222 G HA2 0.827 4.787 3.960 -0.000 0.000 0.288 222 G HA3 0.827 4.787 3.960 -0.000 0.000 0.288 222 G C -1.853 173.260 174.900 0.354 0.000 1.408 222 G CA -0.937 44.305 45.100 0.236 0.000 0.852 222 G HN 0.757 nan 8.290 nan 0.000 0.487 223 F N -1.622 118.389 119.950 0.102 0.000 2.645 223 F HA 0.704 5.231 4.527 -0.001 0.000 0.310 223 F C -0.768 175.054 175.800 0.037 0.000 1.102 223 F CA -1.514 56.530 58.000 0.074 0.000 0.952 223 F CB 1.384 40.415 39.000 0.052 0.000 1.326 223 F HN 0.396 nan 8.300 nan 0.000 0.456 224 V N 3.445 123.420 119.914 0.103 0.000 2.470 224 V HA 0.106 4.226 4.120 -0.000 0.000 0.276 224 V C 0.869 176.969 176.094 0.010 0.000 1.040 224 V CA 0.096 62.389 62.300 -0.010 0.000 1.008 224 V CB 0.440 32.272 31.823 0.014 0.000 0.990 224 V HN 0.828 nan 8.190 nan 0.000 0.477 225 I N 2.232 122.749 120.570 -0.088 0.000 3.339 225 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 225 I C 0.862 177.007 176.117 0.047 0.000 1.201 225 I CA 0.334 61.641 61.300 0.012 0.000 1.434 225 I CB 0.173 38.166 38.000 -0.012 0.000 1.152 225 I HN 0.632 nan 8.210 nan 0.000 0.443 226 S N -0.740 114.959 115.700 -0.001 0.000 2.596 226 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 226 S C -3.056 171.526 174.600 -0.029 0.000 1.155 226 S CA -1.406 56.794 58.200 -0.001 0.000 0.827 226 S CB 1.066 64.267 63.200 0.002 0.000 1.130 226 S HN -0.228 nan 8.310 nan 0.000 0.467 227 P HA 0.227 nan 4.420 nan 0.000 0.261 227 P C -0.592 176.664 177.300 -0.074 0.000 1.183 227 P CA 1.097 64.165 63.100 -0.053 0.000 0.761 227 P CB -0.160 31.512 31.700 -0.046 0.000 0.785 228 D N 0.907 121.247 120.400 -0.099 0.000 3.012 228 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 228 D C -0.225 176.016 176.300 -0.098 0.000 1.167 228 D CA 1.217 55.146 54.000 -0.119 0.000 0.854 228 D CB -0.795 39.924 40.800 -0.135 0.000 1.107 228 D HN 0.390 nan 8.370 nan 0.000 0.421 229 R N -0.151 120.296 120.500 -0.088 0.000 2.532 229 R HA 0.619 4.959 4.340 -0.000 0.000 0.297 229 R C -0.622 175.614 176.300 -0.106 0.000 0.984 229 R CA -0.723 55.326 56.100 -0.084 0.000 0.884 229 R CB 2.135 32.395 30.300 -0.068 0.000 1.182 229 R HN -0.087 nan 8.270 nan 0.000 0.442 230 V N 4.276 124.123 119.914 -0.112 0.000 2.417 230 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 230 V C 0.404 176.390 176.094 -0.181 0.000 1.024 230 V CA -0.668 61.544 62.300 -0.147 0.000 0.861 230 V CB 1.951 33.722 31.823 -0.086 0.000 0.985 230 V HN 0.636 nan 8.190 nan 0.000 0.436 231 M N 4.110 123.506 119.600 -0.339 0.000 2.188 231 M HA 0.498 4.978 4.480 -0.000 0.000 0.357 231 M C -0.147 176.042 176.300 -0.185 0.000 1.204 231 M CA 0.402 55.526 55.300 -0.295 0.000 1.095 231 M CB 1.365 33.711 32.600 -0.423 0.000 1.604 231 M HN 0.840 nan 8.290 nan 0.000 0.464 232 T N 2.533 117.061 114.554 -0.043 0.000 2.696 232 T HA 0.335 4.685 4.350 -0.000 0.000 0.291 232 T C -1.183 173.568 174.700 0.085 0.000 1.095 232 T CA -0.756 61.374 62.100 0.050 0.000 1.026 232 T CB 1.504 70.402 68.868 0.050 0.000 1.390 232 T HN 0.806 nan 8.240 nan 0.000 0.513 233 N N 0.453 119.227 118.700 0.125 0.000 2.497 233 N HA 0.467 5.207 4.740 -0.000 0.000 0.271 233 N C 1.018 176.585 175.510 0.096 0.000 1.142 233 N CA 0.454 53.592 53.050 0.146 0.000 0.965 233 N CB 1.103 39.704 38.487 0.191 0.000 1.077 233 N HN 0.660 nan 8.380 nan 0.000 0.462 234 A N 3.711 126.560 122.820 0.048 0.000 1.969 234 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 234 A C 1.582 179.105 177.584 -0.102 0.000 1.169 234 A CA 1.166 53.162 52.037 -0.068 0.000 0.635 234 A CB -0.632 18.268 19.000 -0.166 0.000 0.810 234 A HN 0.871 nan 8.150 nan 0.000 0.445 235 H N -0.920 118.182 119.070 0.054 0.000 2.495 235 H HA -0.001 4.555 4.556 -0.000 0.000 0.287 235 H C 2.076 177.432 175.328 0.047 0.000 1.033 235 H CA 1.405 57.482 56.048 0.049 0.000 1.307 235 H CB -0.023 29.773 29.762 0.057 0.000 1.401 235 H HN 0.347 nan 8.280 nan 0.000 0.555 236 V N 1.153 121.159 119.914 0.153 0.000 2.453 236 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 236 V C 2.393 178.531 176.094 0.072 0.000 1.048 236 V CA 1.479 63.844 62.300 0.109 0.000 1.049 236 V CB -0.216 31.671 31.823 0.107 0.000 0.672 236 V HN 0.348 nan 8.190 nan 0.000 0.457 237 V N -1.952 117.992 119.914 0.050 0.000 3.542 237 V HA 0.584 4.704 4.120 -0.000 0.000 0.296 237 V C 0.915 177.017 176.094 0.012 0.000 1.364 237 V CA -0.169 62.148 62.300 0.028 0.000 1.118 237 V CB -0.538 31.296 31.823 0.018 0.000 0.972 237 V HN 0.252 nan 8.190 nan 0.000 0.430 238 A N 1.248 124.075 122.820 0.011 0.000 2.522 238 A HA 0.500 4.820 4.320 -0.000 0.000 0.256 238 A C 1.640 179.229 177.584 0.009 0.000 1.086 238 A CA 0.788 52.821 52.037 -0.006 0.000 0.763 238 A CB -0.943 18.052 19.000 -0.008 0.000 1.024 238 A HN 2.021 nan 8.150 nan 0.000 0.502 239 G N 2.430 111.230 108.800 0.001 0.000 2.160 239 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 239 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 239 G C 0.319 175.224 174.900 0.009 0.000 1.008 239 G CA 0.442 45.546 45.100 0.006 0.000 0.724 239 G HN 1.116 nan 8.290 nan 0.000 0.514 240 S N -0.463 115.242 115.700 0.009 0.000 2.457 240 S HA 0.593 5.063 4.470 -0.000 0.000 0.289 240 S C 1.223 175.827 174.600 0.007 0.000 1.163 240 S CA 0.466 58.674 58.200 0.012 0.000 1.078 240 S CB 1.408 64.618 63.200 0.017 0.000 0.987 240 S HN 1.048 nan 8.310 nan 0.000 0.482 241 N N 2.148 120.853 118.700 0.008 0.000 2.356 241 N HA 0.094 4.834 4.740 -0.000 0.000 0.178 241 N C 0.253 175.767 175.510 0.006 0.000 1.075 241 N CA -0.033 53.020 53.050 0.005 0.000 0.889 241 N CB -0.061 38.429 38.487 0.005 0.000 0.999 241 N HN 0.669 nan 8.380 nan 0.000 0.464 242 N N 0.434 119.139 118.700 0.010 0.000 2.531 242 N HA 0.413 5.153 4.740 -0.000 0.000 0.268 242 N C -2.025 173.493 175.510 0.014 0.000 1.023 242 N CA -0.068 52.988 53.050 0.010 0.000 0.896 242 N CB 1.536 40.030 38.487 0.012 0.000 1.233 242 N HN 0.006 nan 8.380 nan 0.000 0.512 243 V N 2.290 122.209 119.914 0.008 0.000 2.540 243 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 243 V C -0.133 175.955 176.094 -0.010 0.000 1.035 243 V CA -0.463 61.843 62.300 0.010 0.000 0.873 243 V CB 1.862 33.691 31.823 0.009 0.000 0.992 243 V HN 0.560 nan 8.190 nan 0.000 0.428 244 T N 3.610 118.155 114.554 -0.014 0.000 2.807 244 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 244 T C -0.499 174.114 174.700 -0.144 0.000 0.993 244 T CA -0.487 61.544 62.100 -0.115 0.000 0.970 244 T CB 1.805 70.581 68.868 -0.155 0.000 0.950 244 T HN 0.328 nan 8.240 nan 0.000 0.441 245 V N 3.725 123.523 119.914 -0.195 0.000 2.435 245 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 245 V C -1.225 174.760 176.094 -0.182 0.000 1.030 245 V CA -0.827 61.420 62.300 -0.089 0.000 0.881 245 V CB 0.907 32.733 31.823 0.005 0.000 0.983 245 V HN 0.837 nan 8.190 nan 0.000 0.445 246 Y N 3.374 123.713 120.300 0.065 0.000 2.356 246 Y HA 0.726 5.275 4.550 -0.001 0.000 0.334 246 Y C 0.500 176.464 175.900 0.107 0.000 0.958 246 Y CA -0.309 57.836 58.100 0.074 0.000 1.196 246 Y CB 1.597 40.026 38.460 -0.053 0.000 1.137 246 Y HN 0.741 nan 8.280 nan 0.000 0.485 250 K N 2.055 122.535 120.400 0.134 0.000 2.349 250 K HA 0.626 4.946 4.320 -0.000 0.000 0.288 250 K C -2.712 173.754 176.600 -0.222 0.000 1.058 250 K CA -0.925 55.329 56.287 -0.055 0.000 0.953 250 K CB 0.059 32.506 32.500 -0.090 0.000 0.997 250 K HN 0.468 nan 8.250 nan 0.000 0.477 251 P HA 0.509 nan 4.420 nan 0.000 0.279 251 P C -1.134 175.670 177.300 -0.827 0.000 1.239 251 P CA -0.309 62.450 63.100 -0.568 0.000 0.789 251 P CB 0.347 31.848 31.700 -0.333 0.000 0.933 252 F N -1.170 118.603 119.950 -0.294 0.000 2.569 252 F HA 0.449 4.976 4.527 -0.001 0.000 0.312 252 F C 0.886 176.586 175.800 -0.167 0.000 1.109 252 F CA -0.797 57.105 58.000 -0.162 0.000 0.919 252 F CB 1.295 40.233 39.000 -0.103 0.000 1.211 252 F HN 0.216 nan 8.300 nan 0.000 0.446 253 E N 1.351 121.599 120.200 0.079 0.000 2.316 253 E HA 0.690 5.040 4.350 -0.000 0.000 0.275 253 E C -0.830 175.791 176.600 0.036 0.000 1.029 253 E CA -0.036 56.378 56.400 0.024 0.000 0.871 253 E CB 1.011 30.725 29.700 0.024 0.000 1.022 253 E HN 0.912 nan 8.360 nan 0.000 0.418 254 A N 1.955 124.778 122.820 0.004 0.000 2.454 254 A HA 0.900 5.220 4.320 -0.000 0.000 0.302 254 A C 0.057 177.637 177.584 -0.005 0.000 1.079 254 A CA -0.035 52.000 52.037 -0.002 0.000 0.731 254 A CB 1.780 20.774 19.000 -0.010 0.000 1.299 254 A HN 1.213 nan 8.150 nan 0.000 0.413 255 T N -1.066 113.483 114.554 -0.009 0.000 2.861 255 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 255 T C -0.524 174.168 174.700 -0.015 0.000 1.003 255 T CA -0.645 61.449 62.100 -0.010 0.000 0.977 255 T CB 1.105 69.968 68.868 -0.009 0.000 0.996 255 T HN 0.733 nan 8.240 nan 0.000 0.448 256 V N 3.923 123.829 119.914 -0.013 0.000 2.479 256 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 256 V C 1.522 177.605 176.094 -0.019 0.000 1.031 256 V CA -0.017 62.273 62.300 -0.016 0.000 1.038 256 V CB 0.438 32.253 31.823 -0.013 0.000 0.981 256 V HN 0.946 nan 8.190 nan 0.000 0.478 257 V N 1.237 121.137 119.914 -0.024 0.000 3.645 257 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 257 V C 0.597 176.675 176.094 -0.026 0.000 1.356 257 V CA 0.205 62.490 62.300 -0.024 0.000 1.051 257 V CB 0.567 32.374 31.823 -0.027 0.000 0.828 257 V HN 0.673 nan 8.190 nan 0.000 0.441 258 S N 0.366 116.048 115.700 -0.029 0.000 2.673 258 S HA 0.739 5.209 4.470 -0.000 0.000 0.256 258 S C -0.901 173.679 174.600 -0.034 0.000 1.141 258 S CA 0.072 58.254 58.200 -0.031 0.000 1.109 258 S CB 1.122 64.302 63.200 -0.033 0.000 1.101 258 S HN 0.944 nan 8.310 nan 0.000 0.471 259 Y N 0.525 120.804 120.300 -0.034 0.000 2.332 259 Y HA 0.719 5.269 4.550 -0.000 0.000 0.325 259 Y C -1.305 174.569 175.900 -0.043 0.000 1.054 259 Y CA -1.064 57.010 58.100 -0.042 0.000 1.119 259 Y CB 1.027 39.463 38.460 -0.040 0.000 1.168 259 Y HN 0.665 nan 8.280 nan 0.000 0.439 260 D N 4.892 125.261 120.400 -0.052 0.000 2.787 260 D HA 0.435 5.075 4.640 -0.000 0.000 0.246 260 D C -2.231 174.032 176.300 -0.062 0.000 1.150 260 D CA -1.745 52.227 54.000 -0.047 0.000 0.864 260 D CB 3.195 43.972 40.800 -0.038 0.000 1.481 260 D HN 0.266 nan 8.370 nan 0.000 0.509 261 P HA -0.076 nan 4.420 nan 0.000 0.225 261 P C 1.008 178.285 177.300 -0.038 0.000 1.148 261 P CA 0.753 63.821 63.100 -0.054 0.000 0.779 261 P CB 0.213 31.899 31.700 -0.024 0.000 0.780 262 S N -2.483 113.199 115.700 -0.030 0.000 2.575 262 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 262 S C 0.531 175.116 174.600 -0.026 0.000 0.966 262 S CA -0.258 57.932 58.200 -0.017 0.000 0.911 262 S CB -0.534 62.657 63.200 -0.014 0.000 0.780 262 S HN -0.146 nan 8.310 nan 0.000 0.514 263 V N 1.891 121.778 119.914 -0.045 0.000 2.680 263 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 263 V C 0.110 176.173 176.094 -0.052 0.000 1.052 263 V CA -0.783 61.488 62.300 -0.049 0.000 0.908 263 V CB 1.972 33.764 31.823 -0.051 0.000 1.001 263 V HN 0.150 nan 8.190 nan 0.000 0.431 264 D N 1.168 121.552 120.400 -0.026 0.000 2.289 264 D HA 0.009 4.649 4.640 -0.000 0.000 0.207 264 D C 0.660 176.982 176.300 0.038 0.000 0.966 264 D CA 1.058 55.079 54.000 0.034 0.000 0.868 264 D CB 0.828 41.628 40.800 -0.000 0.000 0.943 264 D HN 0.504 nan 8.370 nan 0.000 0.514 265 V N -1.786 118.130 119.914 0.004 0.000 2.850 265 V HA 0.864 4.984 4.120 -0.000 0.000 0.315 265 V C -0.410 175.676 176.094 -0.013 0.000 1.064 265 V CA -0.970 61.341 62.300 0.019 0.000 0.979 265 V CB 1.807 33.646 31.823 0.027 0.000 1.039 265 V HN 0.024 nan 8.190 nan 0.000 0.452 266 A N 3.815 126.629 122.820 -0.011 0.000 2.539 266 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 266 A C -1.084 176.478 177.584 -0.036 0.000 1.073 266 A CA -0.730 51.291 52.037 -0.027 0.000 0.700 266 A CB 1.677 20.661 19.000 -0.026 0.000 1.296 266 A HN 0.784 nan 8.150 nan 0.000 0.405 267 I N 1.794 122.339 120.570 -0.041 0.000 2.412 267 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 267 I C -0.529 175.561 176.117 -0.045 0.000 0.987 267 I CA -0.348 60.921 61.300 -0.052 0.000 1.180 267 I CB 1.066 39.036 38.000 -0.050 0.000 1.340 267 I HN 0.517 nan 8.210 nan 0.000 0.455 268 L N 4.732 125.924 121.223 -0.052 0.000 2.346 268 L HA 0.684 5.024 4.340 -0.000 0.000 0.276 268 L C 0.273 177.113 176.870 -0.050 0.000 1.006 268 L CA -0.885 53.929 54.840 -0.042 0.000 0.817 268 L CB 1.924 43.962 42.059 -0.035 0.000 1.272 268 L HN 0.645 nan 8.230 nan 0.000 0.421 269 A N 3.269 126.064 122.820 -0.042 0.000 2.269 269 A HA 0.615 4.935 4.320 -0.000 0.000 0.302 269 A C -0.311 177.245 177.584 -0.046 0.000 1.266 269 A CA -0.353 51.656 52.037 -0.048 0.000 0.894 269 A CB 0.392 19.368 19.000 -0.040 0.000 1.147 269 A HN 0.446 nan 8.150 nan 0.000 0.537 270 V N 5.465 125.340 119.914 -0.066 0.000 2.276 270 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 270 V C -2.549 173.488 176.094 -0.094 0.000 1.032 270 V CA -1.633 60.627 62.300 -0.066 0.000 0.810 270 V CB 0.878 32.643 31.823 -0.097 0.000 1.060 270 V HN 0.715 nan 8.190 nan 0.000 0.446 271 P HA 0.117 nan 4.420 nan 0.000 0.265 271 P C 0.307 177.577 177.300 -0.049 0.000 1.193 271 P CA 0.498 63.519 63.100 -0.132 0.000 0.765 271 P CB 0.037 31.719 31.700 -0.029 0.000 0.823 272 H N -1.223 117.817 119.070 -0.049 0.000 2.826 272 H HA -0.179 4.376 4.556 -0.001 0.000 0.306 272 H C -0.234 174.984 175.328 -0.182 0.000 1.235 272 H CA -0.048 55.973 56.048 -0.046 0.000 1.150 272 H CB -1.750 28.038 29.762 0.044 0.000 1.409 272 H HN 0.297 nan 8.280 nan 0.000 0.420 273 L N 2.379 123.451 121.223 -0.251 0.000 2.261 273 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 273 L C -1.218 175.484 176.870 -0.279 0.000 1.059 273 L CA -1.343 53.195 54.840 -0.504 0.000 0.816 273 L CB 1.157 42.944 42.059 -0.452 0.000 1.191 273 L HN -0.202 nan 8.230 nan 0.000 0.431 274 P HA -0.052 nan 4.420 nan 0.000 0.214 274 P C -1.948 175.309 177.300 -0.071 0.000 1.163 274 P CA 0.575 63.623 63.100 -0.088 0.000 0.883 274 P CB -1.223 30.465 31.700 -0.019 0.000 0.788 275 P HA 0.109 nan 4.420 nan 0.000 0.269 275 P C -2.505 174.775 177.300 -0.035 0.000 1.209 275 P CA -0.921 62.155 63.100 -0.041 0.000 0.776 275 P CB -0.550 31.132 31.700 -0.029 0.000 0.876 276 P HA 0.254 nan 4.420 nan 0.000 0.276 276 P C -2.509 174.794 177.300 0.007 0.000 1.244 276 P CA -1.946 61.148 63.100 -0.009 0.000 0.801 276 P CB -0.608 31.089 31.700 -0.005 0.000 1.006 277 P HA 0.131 nan 4.420 nan 0.000 0.269 277 P C -0.068 177.257 177.300 0.041 0.000 1.209 277 P CA 0.226 63.348 63.100 0.037 0.000 0.776 277 P CB 0.641 32.363 31.700 0.036 0.000 0.876 278 L N 1.475 122.739 121.223 0.070 0.000 2.439 278 L HA 0.398 4.738 4.340 -0.000 0.000 0.259 278 L C 0.281 177.120 176.870 -0.050 0.000 1.129 278 L CA -1.050 53.786 54.840 -0.007 0.000 0.803 278 L CB 0.913 42.939 42.059 -0.054 0.000 1.161 278 L HN 0.103 nan 8.230 nan 0.000 0.462 279 V N 1.086 120.941 119.914 -0.098 0.000 2.417 279 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 279 V C -0.280 175.753 176.094 -0.101 0.000 1.024 279 V CA -0.582 61.696 62.300 -0.037 0.000 0.861 279 V CB 1.390 33.222 31.823 0.014 0.000 0.985 279 V HN 0.335 nan 8.190 nan 0.000 0.436 280 F N 2.785 122.776 119.950 0.069 0.000 2.471 280 F HA 0.522 5.050 4.527 0.002 0.000 0.353 280 F C 1.049 176.874 175.800 0.043 0.000 1.113 280 F CA 0.079 58.115 58.000 0.060 0.000 1.262 280 F CB 0.807 39.857 39.000 0.083 0.000 1.146 280 F HN 0.592 nan 8.300 nan 0.000 0.578 281 A N 2.372 125.321 122.820 0.216 0.000 2.425 281 A HA 0.505 4.825 4.320 -0.000 0.000 0.249 281 A C 0.964 178.634 177.584 0.143 0.000 1.084 281 A CA 0.119 52.237 52.037 0.135 0.000 0.781 281 A CB 0.282 19.338 19.000 0.095 0.000 1.019 281 A HN 0.996 nan 8.150 nan 0.000 0.490 282 A N 1.664 124.543 122.820 0.099 0.000 1.930 282 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 282 A C 0.845 178.472 177.584 0.073 0.000 1.176 282 A CA 0.798 52.883 52.037 0.079 0.000 0.632 282 A CB -0.161 18.874 19.000 0.058 0.000 0.819 282 A HN 0.761 nan 8.150 nan 0.000 0.445 283 E N 1.002 121.245 120.200 0.071 0.000 2.231 283 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 283 E C -2.543 174.117 176.600 0.100 0.000 0.999 283 E CA -2.304 54.137 56.400 0.069 0.000 0.827 283 E CB 0.367 30.097 29.700 0.049 0.000 1.101 283 E HN 0.275 nan 8.360 nan 0.000 0.393 284 P HA 0.153 nan 4.420 nan 0.000 0.272 284 P C -0.840 176.553 177.300 0.154 0.000 1.223 284 P CA -0.333 62.889 63.100 0.203 0.000 0.784 284 P CB 0.631 32.434 31.700 0.172 0.000 0.923 285 A N 2.830 125.742 122.820 0.153 0.000 2.327 285 A HA 0.353 4.673 4.320 -0.000 0.000 0.283 285 A C 0.334 177.919 177.584 0.002 0.000 1.127 285 A CA -0.475 51.527 52.037 -0.057 0.000 0.810 285 A CB 0.159 18.937 19.000 -0.371 0.000 1.066 285 A HN 0.484 nan 8.150 nan 0.000 0.492 286 K N 0.632 121.021 120.400 -0.019 0.000 2.090 286 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 286 K C -0.112 176.475 176.600 -0.021 0.000 0.995 286 K CA -0.415 55.874 56.287 0.004 0.000 0.914 286 K CB 0.836 33.338 32.500 0.003 0.000 1.057 286 K HN 0.658 nan 8.250 nan 0.000 0.462 287 T N 0.938 115.491 114.554 -0.001 0.000 2.902 287 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 287 T C 1.146 175.831 174.700 -0.026 0.000 1.012 287 T CA 1.337 63.431 62.100 -0.011 0.000 1.151 287 T CB 0.340 69.209 68.868 0.002 0.000 0.946 287 T HN 0.874 nan 8.240 nan 0.000 0.542 288 G N 1.957 110.734 108.800 -0.038 0.000 2.176 288 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.253 288 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.253 288 G C 0.311 175.182 174.900 -0.048 0.000 0.979 288 G CA -0.069 45.007 45.100 -0.039 0.000 0.641 288 G HN 1.185 nan 8.290 nan 0.000 0.530 289 A N 0.167 122.950 122.820 -0.062 0.000 2.462 289 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 289 A C 0.607 178.146 177.584 -0.075 0.000 1.076 289 A CA 1.298 53.293 52.037 -0.069 0.000 0.773 289 A CB -0.132 18.815 19.000 -0.088 0.000 1.010 289 A HN 1.742 nan 8.150 nan 0.000 0.493 290 D N 0.879 121.242 120.400 -0.062 0.000 2.343 290 D HA 0.482 5.122 4.640 -0.000 0.000 0.255 290 D C 0.036 176.292 176.300 -0.072 0.000 1.187 290 D CA 0.439 54.403 54.000 -0.060 0.000 0.875 290 D CB 0.361 41.133 40.800 -0.046 0.000 1.136 290 D HN 1.516 nan 8.370 nan 0.000 0.469 291 V N -1.214 118.653 119.914 -0.078 0.000 3.130 291 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 291 V C -0.305 175.746 176.094 -0.072 0.000 1.158 291 V CA -0.870 61.379 62.300 -0.085 0.000 1.029 291 V CB 1.725 33.479 31.823 -0.115 0.000 1.057 291 V HN 0.607 nan 8.190 nan 0.000 0.436 292 V N 1.204 121.075 119.914 -0.070 0.000 2.638 292 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 292 V C -0.290 175.760 176.094 -0.074 0.000 1.052 292 V CA -0.617 61.643 62.300 -0.067 0.000 0.885 292 V CB 1.786 33.578 31.823 -0.052 0.000 0.999 292 V HN 0.793 nan 8.190 nan 0.000 0.424 293 V N 5.904 125.768 119.914 -0.082 0.000 2.432 293 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 293 V C -0.140 175.869 176.094 -0.142 0.000 1.043 293 V CA -0.318 61.929 62.300 -0.087 0.000 0.925 293 V CB 1.347 33.127 31.823 -0.071 0.000 0.985 293 V HN 0.618 nan 8.190 nan 0.000 0.466 294 L N 5.029 126.169 121.223 -0.137 0.000 2.313 294 L HA 0.953 5.293 4.340 -0.000 0.000 0.283 294 L C 0.506 177.238 176.870 -0.230 0.000 1.013 294 L CA -0.096 54.592 54.840 -0.252 0.000 0.816 294 L CB 1.649 43.699 42.059 -0.016 0.000 1.236 294 L HN 0.830 nan 8.230 nan 0.000 0.419 295 G N 1.306 109.813 108.800 -0.489 0.000 2.489 295 G HA2 0.446 4.406 3.960 -0.000 0.000 0.305 295 G HA3 0.446 4.406 3.960 -0.000 0.000 0.305 295 G C -2.174 172.441 174.900 -0.475 0.000 1.311 295 G CA -0.406 44.545 45.100 -0.248 0.000 0.813 295 G HN 0.300 nan 8.290 nan 0.000 0.480 296 Y N 0.828 121.105 120.300 -0.038 0.000 2.805 296 Y HA 0.412 4.961 4.550 -0.001 0.000 0.339 296 Y C -2.226 173.666 175.900 -0.013 0.000 1.012 296 Y CA -1.840 56.253 58.100 -0.012 0.000 1.262 296 Y CB 1.957 40.453 38.460 0.060 0.000 1.100 296 Y HN 0.153 nan 8.280 nan 0.000 0.559 297 P HA 0.043 nan 4.420 nan 0.000 0.263 297 P C 0.944 178.274 177.300 0.050 0.000 1.195 297 P CA 1.125 64.242 63.100 0.027 0.000 0.762 297 P CB 0.748 32.435 31.700 -0.021 0.000 0.799 298 G N 3.271 112.099 108.800 0.047 0.000 2.187 298 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.261 298 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.261 298 G C 0.877 175.803 174.900 0.044 0.000 1.000 298 G CA 0.629 45.752 45.100 0.038 0.000 0.718 298 G HN 1.055 nan 8.290 nan 0.000 0.519 299 G N -1.945 106.897 108.800 0.070 0.000 2.176 299 G HA2 0.149 4.109 3.960 -0.000 0.000 0.252 299 G HA3 0.149 4.109 3.960 -0.000 0.000 0.252 299 G C 1.382 176.308 174.900 0.043 0.000 1.024 299 G CA 1.034 46.164 45.100 0.050 0.000 0.755 299 G HN 1.963 nan 8.290 nan 0.000 0.507 300 G N -0.374 108.482 108.800 0.094 0.000 2.882 300 G HA2 0.521 4.481 3.960 -0.000 0.000 0.164 300 G HA3 0.521 4.481 3.960 -0.000 0.000 0.164 300 G C 0.350 175.368 174.900 0.197 0.000 1.429 300 G CA -0.185 44.969 45.100 0.090 0.000 1.059 300 G HN 0.342 nan 8.290 nan 0.000 0.581 301 N N -0.595 118.199 118.700 0.157 0.000 2.381 301 N HA 0.184 4.924 4.740 -0.000 0.000 0.254 301 N C -0.533 175.062 175.510 0.142 0.000 1.264 301 N CA -0.484 52.691 53.050 0.208 0.000 0.942 301 N CB 0.614 39.173 38.487 0.120 0.000 1.190 301 N HN 0.255 nan 8.380 nan 0.000 0.495 302 F N 0.845 120.729 119.950 -0.110 0.000 2.529 302 F HA 0.150 4.678 4.527 0.002 0.000 0.365 302 F C 0.699 176.338 175.800 -0.268 0.000 1.102 302 F CA 0.087 57.771 58.000 -0.526 0.000 1.271 302 F CB 0.324 39.086 39.000 -0.397 0.000 1.120 302 F HN 0.404 nan 8.300 nan 0.000 0.579 303 T N 3.358 117.335 114.554 -0.962 0.000 2.912 303 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 303 T C -1.012 173.216 174.700 -0.786 0.000 1.052 303 T CA -0.808 60.935 62.100 -0.595 0.000 0.996 303 T CB 1.387 70.061 68.868 -0.324 0.000 1.070 303 T HN 0.921 nan 8.240 nan 0.000 0.465 304 A N 2.314 124.899 122.820 -0.392 0.000 2.260 304 A HA 0.668 4.988 4.320 -0.000 0.000 0.314 304 A C 0.250 177.733 177.584 -0.170 0.000 1.257 304 A CA -0.710 51.173 52.037 -0.256 0.000 0.871 304 A CB 0.346 19.305 19.000 -0.069 0.000 1.166 304 A HN 0.866 nan 8.150 nan 0.000 0.522 305 T N 5.808 120.264 114.554 -0.162 0.000 2.753 305 T HA 0.464 4.814 4.350 -0.000 0.000 0.297 305 T C -2.675 171.975 174.700 -0.084 0.000 0.981 305 T CA -0.945 61.087 62.100 -0.113 0.000 0.956 305 T CB 0.936 69.738 68.868 -0.111 0.000 0.936 305 T HN 0.407 nan 8.240 nan 0.000 0.463 306 P HA 0.401 nan 4.420 nan 0.000 0.265 306 P C -0.935 176.329 177.300 -0.059 0.000 1.193 306 P CA -0.074 62.992 63.100 -0.057 0.000 0.765 306 P CB 0.529 32.201 31.700 -0.048 0.000 0.823 307 A N 3.146 125.929 122.820 -0.061 0.000 2.593 307 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 307 A C -1.108 176.435 177.584 -0.068 0.000 1.126 307 A CA -0.640 51.358 52.037 -0.065 0.000 0.695 307 A CB 1.789 20.747 19.000 -0.069 0.000 1.290 307 A HN 0.488 nan 8.150 nan 0.000 0.414 308 R N 0.661 121.118 120.500 -0.073 0.000 2.584 308 R HA 0.473 4.813 4.340 -0.000 0.000 0.276 308 R C -1.394 174.854 176.300 -0.087 0.000 1.046 308 R CA -0.778 55.276 56.100 -0.076 0.000 0.906 308 R CB 1.090 31.354 30.300 -0.060 0.000 1.215 308 R HN 0.651 nan 8.270 nan 0.000 0.449 309 I N 5.299 125.806 120.570 -0.104 0.000 2.517 309 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 309 I C 1.470 177.549 176.117 -0.064 0.000 1.106 309 I CA 0.588 61.822 61.300 -0.111 0.000 1.402 309 I CB 0.772 38.672 38.000 -0.167 0.000 1.399 309 I HN 0.715 nan 8.210 nan 0.000 0.535 310 R N 4.626 125.096 120.500 -0.050 0.000 2.048 310 R HA 0.144 4.484 4.340 -0.000 0.000 0.224 310 R C 0.551 176.850 176.300 -0.002 0.000 1.163 310 R CA 1.274 57.352 56.100 -0.037 0.000 0.956 310 R CB 0.116 30.378 30.300 -0.063 0.000 0.849 310 R HN 0.817 nan 8.270 nan 0.000 0.435 311 E N -0.009 120.210 120.200 0.033 0.000 2.388 311 E HA 0.599 4.949 4.350 -0.000 0.000 0.280 311 E C -1.905 174.792 176.600 0.162 0.000 1.019 311 E CA -0.299 56.145 56.400 0.075 0.000 0.806 311 E CB 1.198 30.925 29.700 0.044 0.000 1.246 311 E HN 0.350 nan 8.360 nan 0.000 0.443 312 A N 1.481 124.408 122.820 0.179 0.000 2.253 312 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 312 A C 0.166 177.782 177.584 0.054 0.000 1.327 312 A CA -0.155 51.975 52.037 0.156 0.000 0.917 312 A CB -1.041 18.075 19.000 0.193 0.000 1.162 312 A HN 1.488 nan 8.150 nan 0.000 0.535 313 I N -1.089 119.500 120.570 0.032 0.000 2.934 313 I HA 0.664 4.834 4.170 -0.000 0.000 0.306 313 I C -0.204 175.927 176.117 0.023 0.000 1.110 313 I CA -1.226 60.096 61.300 0.036 0.000 1.019 313 I CB 2.083 40.123 38.000 0.066 0.000 1.227 313 I HN 0.493 nan 8.210 nan 0.000 0.434 314 R N 2.817 123.331 120.500 0.022 0.000 2.205 314 R HA 0.454 4.794 4.340 -0.000 0.000 0.342 314 R C -1.174 175.151 176.300 0.041 0.000 1.058 314 R CA -0.749 55.360 56.100 0.015 0.000 0.904 314 R CB 0.804 31.105 30.300 0.001 0.000 1.089 314 R HN 0.648 nan 8.270 nan 0.000 0.471 315 L N 3.804 125.064 121.223 0.062 0.000 2.363 315 L HA 0.212 4.552 4.340 -0.000 0.000 0.286 315 L C -0.899 175.993 176.870 0.038 0.000 1.106 315 L CA 0.749 55.637 54.840 0.080 0.000 0.859 315 L CB 1.039 43.184 42.059 0.143 0.000 1.223 315 L HN 0.509 nan 8.230 nan 0.000 0.446 316 S N 3.129 118.845 115.700 0.025 0.000 2.456 316 S HA 0.821 5.291 4.470 -0.000 0.000 0.316 316 S C 0.295 174.894 174.600 -0.002 0.000 1.089 316 S CA -0.432 57.772 58.200 0.007 0.000 1.101 316 S CB 1.479 64.681 63.200 0.003 0.000 0.995 316 S HN 0.794 nan 8.310 nan 0.000 0.468 317 G N 2.497 111.290 108.800 -0.012 0.000 2.820 317 G HA2 0.758 4.718 3.960 -0.000 0.000 0.291 317 G HA3 0.758 4.718 3.960 -0.000 0.000 0.291 317 G C -2.810 172.069 174.900 -0.035 0.000 1.323 317 G CA -1.517 43.569 45.100 -0.024 0.000 1.055 317 G HN 0.492 nan 8.290 nan 0.000 0.520 318 P HA 0.228 nan 4.420 nan 0.000 0.276 318 P C -1.082 176.162 177.300 -0.094 0.000 1.244 318 P CA -0.382 62.672 63.100 -0.077 0.000 0.801 318 P CB 1.295 32.938 31.700 -0.094 0.000 1.006 319 D N 1.876 122.202 120.400 -0.124 0.000 2.416 319 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 319 D C 0.028 176.176 176.300 -0.253 0.000 1.250 319 D CA -0.206 53.715 54.000 -0.132 0.000 0.967 319 D CB -0.526 40.221 40.800 -0.089 0.000 1.059 319 D HN 0.069 nan 8.370 nan 0.000 0.512 320 I N 4.690 125.168 120.570 -0.153 0.000 2.505 320 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 320 I C 0.374 176.463 176.117 -0.046 0.000 1.104 320 I CA -0.349 60.865 61.300 -0.144 0.000 1.387 320 I CB -0.778 37.188 38.000 -0.058 0.000 1.404 320 I HN 0.322 nan 8.210 nan 0.000 0.528 321 Y N 4.442 124.743 120.300 0.002 0.000 2.632 321 Y HA 0.224 4.774 4.550 0.000 0.000 0.329 321 Y C 1.673 177.575 175.900 0.003 0.000 1.174 321 Y CA 0.357 58.458 58.100 0.002 0.000 1.469 321 Y CB 0.537 38.998 38.460 0.001 0.000 1.242 321 Y HN 0.902 nan 8.280 nan 0.000 0.540 322 G N 2.578 111.484 108.800 0.178 0.000 2.199 322 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 322 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 322 G C -0.303 174.637 174.900 0.066 0.000 0.982 322 G CA 0.135 45.291 45.100 0.093 0.000 0.632 322 G HN 0.650 nan 8.290 nan 0.000 0.529 323 D N 0.888 121.328 120.400 0.065 0.000 2.280 323 D HA 0.544 5.184 4.640 -0.000 0.000 0.243 323 D C 0.125 176.449 176.300 0.039 0.000 1.129 323 D CA -1.560 52.467 54.000 0.044 0.000 0.848 323 D CB 1.372 42.191 40.800 0.032 0.000 1.107 323 D HN 0.103 nan 8.370 nan 0.000 0.471 324 P HA -0.072 nan 4.420 nan 0.000 0.222 324 P C 0.059 177.374 177.300 0.024 0.000 1.153 324 P CA 0.286 63.401 63.100 0.026 0.000 0.798 324 P CB -0.106 31.606 31.700 0.020 0.000 0.796 325 E N 1.358 121.580 120.200 0.036 0.000 2.436 325 E HA 0.084 4.434 4.350 -0.000 0.000 0.262 325 E C -2.562 174.051 176.600 0.021 0.000 1.063 325 E CA -1.664 54.762 56.400 0.044 0.000 0.944 325 E CB -1.698 28.046 29.700 0.074 0.000 0.950 325 E HN 0.236 nan 8.360 nan 0.000 0.444 326 P HA 0.041 nan 4.420 nan 0.000 0.266 326 P C 0.604 177.900 177.300 -0.007 0.000 1.195 326 P CA -0.058 63.036 63.100 -0.010 0.000 0.768 326 P CB 0.736 32.415 31.700 -0.034 0.000 0.838 327 V N 1.109 121.016 119.914 -0.012 0.000 2.426 327 V HA -0.014 4.106 4.120 -0.000 0.000 0.242 327 V C 1.180 177.265 176.094 -0.015 0.000 1.036 327 V CA 1.932 64.224 62.300 -0.014 0.000 1.044 327 V CB -0.935 30.880 31.823 -0.014 0.000 0.688 327 V HN 0.679 nan 8.190 nan 0.000 0.462 328 T N 0.108 114.651 114.554 -0.019 0.000 2.855 328 T HA 0.724 5.074 4.350 -0.000 0.000 0.281 328 T C -0.584 174.095 174.700 -0.036 0.000 1.007 328 T CA -0.708 61.380 62.100 -0.020 0.000 1.009 328 T CB 2.252 71.109 68.868 -0.019 0.000 0.983 328 T HN 0.284 nan 8.240 nan 0.000 0.455 329 R N 1.499 121.980 120.500 -0.032 0.000 2.574 329 R HA 0.387 4.727 4.340 -0.000 0.000 0.288 329 R C -1.552 174.720 176.300 -0.046 0.000 1.004 329 R CA -0.882 55.178 56.100 -0.067 0.000 0.895 329 R CB 1.936 32.174 30.300 -0.104 0.000 1.191 329 R HN 0.716 nan 8.270 nan 0.000 0.444 330 D N 2.797 123.148 120.400 -0.081 0.000 2.325 330 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 330 D C -0.496 175.731 176.300 -0.123 0.000 1.196 330 D CA -0.120 53.822 54.000 -0.097 0.000 0.866 330 D CB 0.989 41.718 40.800 -0.119 0.000 1.101 330 D HN 0.288 nan 8.370 nan 0.000 0.476 331 V N 1.538 121.402 119.914 -0.084 0.000 3.102 331 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 331 V C -1.276 174.752 176.094 -0.111 0.000 1.135 331 V CA -0.942 61.356 62.300 -0.004 0.000 1.022 331 V CB 1.438 33.445 31.823 0.307 0.000 1.056 331 V HN 0.313 nan 8.190 nan 0.000 0.436 332 Y N 0.735 121.125 120.300 0.150 0.000 2.360 332 Y HA 0.705 5.255 4.550 0.000 0.000 0.337 332 Y C 0.943 176.843 175.900 0.002 0.000 1.039 332 Y CA -0.439 57.702 58.100 0.068 0.000 1.109 332 Y CB 1.955 40.445 38.460 0.050 0.000 1.201 332 Y HN 0.920 nan 8.280 nan 0.000 0.458 333 T N 2.691 117.284 114.554 0.065 0.000 2.837 333 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 333 T C -0.360 174.263 174.700 -0.129 0.000 0.984 333 T CA -0.634 61.335 62.100 -0.219 0.000 1.049 333 T CB 0.464 69.156 68.868 -0.294 0.000 0.947 333 T HN 0.569 nan 8.240 nan 0.000 0.472 334 I N -0.691 119.767 120.570 -0.187 0.000 2.828 334 I HA 0.660 4.830 4.170 -0.000 0.000 0.302 334 I C -0.370 175.670 176.117 -0.129 0.000 1.101 334 I CA -1.717 59.510 61.300 -0.121 0.000 1.031 334 I CB 2.426 40.376 38.000 -0.083 0.000 1.231 334 I HN 0.577 nan 8.210 nan 0.000 0.427 335 R N 3.554 123.997 120.500 -0.095 0.000 2.198 335 R HA 0.816 5.156 4.340 -0.000 0.000 0.339 335 R C -1.044 175.215 176.300 -0.069 0.000 1.020 335 R CA -0.067 55.985 56.100 -0.080 0.000 0.864 335 R CB 0.811 31.073 30.300 -0.064 0.000 1.105 335 R HN 0.994 nan 8.270 nan 0.000 0.463 336 A N 2.169 124.950 122.820 -0.065 0.000 2.597 336 A HA 0.378 4.698 4.320 -0.000 0.000 0.292 336 A C -1.275 176.280 177.584 -0.048 0.000 1.057 336 A CA -0.313 51.690 52.037 -0.056 0.000 0.674 336 A CB 1.089 20.054 19.000 -0.058 0.000 1.278 336 A HN 0.737 nan 8.150 nan 0.000 0.416 337 D N 0.906 121.279 120.400 -0.045 0.000 2.631 337 D HA 0.528 5.168 4.640 -0.000 0.000 0.227 337 D C 0.315 176.592 176.300 -0.039 0.000 1.146 337 D CA 0.305 54.282 54.000 -0.039 0.000 1.009 337 D CB -0.187 nan 40.800 nan 0.000 1.057 337 D HN 1.692 nan 8.370 nan 0.000 0.509 338 V N -2.420 117.475 119.914 -0.032 0.000 2.904 338 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 338 V C 0.083 176.167 176.094 -0.015 0.000 1.067 338 V CA -0.714 61.572 62.300 -0.025 0.000 1.044 338 V CB 1.689 33.503 31.823 -0.015 0.000 1.050 338 V HN 0.369 nan 8.190 nan 0.000 0.475 339 E N 0.733 120.928 120.200 -0.008 0.000 2.456 339 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 339 E C 1.109 177.718 176.600 0.014 0.000 0.981 339 E CA 0.242 56.641 56.400 -0.001 0.000 0.814 339 E CB 1.577 31.275 29.700 -0.003 0.000 1.382 339 E HN 1.270 nan 8.360 nan 0.000 0.459 340 Q N -0.371 119.439 119.800 0.017 0.000 2.152 340 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 340 Q C 2.149 178.181 176.000 0.054 0.000 0.985 340 Q CA 2.829 58.650 55.803 0.030 0.000 0.863 340 Q CB -1.392 27.361 28.738 0.025 0.000 0.904 340 Q HN 0.883 nan 8.270 nan 0.000 0.422 341 G N 0.302 109.134 108.800 0.054 0.000 2.471 341 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 341 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 341 G C 1.118 176.077 174.900 0.099 0.000 1.125 341 G CA 0.895 46.044 45.100 0.081 0.000 0.775 341 G HN 0.602 nan 8.290 nan 0.000 0.548 342 D N 0.785 121.225 120.400 0.067 0.000 2.355 342 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 342 D C 1.653 178.018 176.300 0.109 0.000 1.004 342 D CA 0.306 54.345 54.000 0.065 0.000 0.880 342 D CB 0.100 40.911 40.800 0.019 0.000 0.911 342 D HN 0.280 nan 8.370 nan 0.000 0.528 343 A N 0.015 122.906 122.820 0.119 0.000 2.548 343 A HA 0.394 4.714 4.320 -0.000 0.000 0.247 343 A C 1.573 179.271 177.584 0.190 0.000 1.067 343 A CA 0.858 52.988 52.037 0.155 0.000 0.757 343 A CB -0.067 19.018 19.000 0.141 0.000 0.996 343 A HN 0.329 nan 8.150 nan 0.000 0.504 344 G N 1.836 110.774 108.800 0.230 0.000 2.217 344 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.246 344 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.246 344 G C 0.871 175.967 174.900 0.326 0.000 0.990 344 G CA 0.354 45.614 45.100 0.268 0.000 0.627 344 G HN 1.977 nan 8.290 nan 0.000 0.522 345 G N 1.414 110.360 108.800 0.242 0.000 2.406 345 G HA2 0.577 4.537 3.960 -0.000 0.000 0.251 345 G HA3 0.577 4.537 3.960 -0.000 0.000 0.251 345 G C -1.759 173.202 174.900 0.103 0.000 1.271 345 G CA -0.280 44.931 45.100 0.185 0.000 0.859 345 G HN 0.309 nan 8.290 nan 0.000 0.540 346 P HA 0.188 nan 4.420 nan 0.000 0.278 346 P C -0.590 176.632 177.300 -0.129 0.000 1.238 346 P CA -0.658 62.286 63.100 -0.259 0.000 0.794 346 P CB 1.742 33.016 31.700 -0.710 0.000 0.955 347 L N 4.135 125.309 121.223 -0.081 0.000 2.264 347 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 347 L C -0.475 176.337 176.870 -0.098 0.000 1.044 347 L CA -0.263 54.542 54.840 -0.058 0.000 0.807 347 L CB -0.008 42.053 42.059 0.004 0.000 1.192 347 L HN 0.247 nan 8.230 nan 0.000 0.425 348 I N 4.347 124.856 120.570 -0.102 0.000 2.474 348 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 348 I C -0.508 175.559 176.117 -0.084 0.000 1.005 348 I CA -0.729 60.508 61.300 -0.104 0.000 1.113 348 I CB 1.769 39.707 38.000 -0.104 0.000 1.289 348 I HN 0.670 nan 8.210 nan 0.000 0.436 349 D N 5.428 125.782 120.400 -0.075 0.000 2.478 349 D HA 0.176 4.816 4.640 -0.000 0.000 0.269 349 D C 0.781 177.050 176.300 -0.051 0.000 1.232 349 D CA -0.446 53.515 54.000 -0.066 0.000 1.059 349 D CB 0.701 41.466 40.800 -0.059 0.000 1.104 349 D HN 0.383 nan 8.370 nan 0.000 0.566 350 L N -0.544 120.653 121.223 -0.043 0.000 2.465 350 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 350 L C 1.402 178.256 176.870 -0.027 0.000 1.145 350 L CA 0.504 55.324 54.840 -0.033 0.000 0.834 350 L CB -0.522 41.519 42.059 -0.030 0.000 0.944 350 L HN 0.330 nan 8.230 nan 0.000 0.451 351 N N 0.188 118.872 118.700 -0.027 0.000 2.422 351 N HA 0.017 4.757 4.740 -0.000 0.000 0.181 351 N C 1.444 176.939 175.510 -0.025 0.000 1.080 351 N CA 1.009 54.046 53.050 -0.021 0.000 0.893 351 N CB 0.716 39.195 38.487 -0.014 0.000 0.973 351 N HN 0.354 nan 8.380 nan 0.000 0.456 352 G N 0.970 109.748 108.800 -0.035 0.000 2.132 352 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 352 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 352 G C -0.141 174.722 174.900 -0.062 0.000 0.989 352 G CA -0.171 44.903 45.100 -0.044 0.000 0.676 352 G HN 0.356 nan 8.290 nan 0.000 0.522 353 Q N -0.617 119.147 119.800 -0.060 0.000 2.226 353 Q HA 0.602 4.942 4.340 -0.000 0.000 0.256 353 Q C 0.117 176.052 176.000 -0.107 0.000 0.962 353 Q CA -0.921 54.838 55.803 -0.072 0.000 0.887 353 Q CB 2.558 31.283 28.738 -0.020 0.000 1.282 353 Q HN 0.150 nan 8.270 nan 0.000 0.449 354 V N 3.660 123.463 119.914 -0.185 0.000 2.427 354 V HA 0.010 4.130 4.120 -0.000 0.000 0.268 354 V C 0.997 177.104 176.094 0.023 0.000 1.046 354 V CA 0.321 62.475 62.300 -0.243 0.000 0.970 354 V CB 0.286 31.694 31.823 -0.692 0.000 1.001 354 V HN 0.757 nan 8.190 nan 0.000 0.476 355 L N 4.073 125.326 121.223 0.050 0.000 2.375 355 L HA 0.422 4.762 4.340 -0.000 0.000 0.215 355 L C 1.171 178.243 176.870 0.338 0.000 1.108 355 L CA 1.045 55.987 54.840 0.170 0.000 0.830 355 L CB 0.037 42.102 42.059 0.010 0.000 0.959 355 L HN 0.879 nan 8.230 nan 0.000 0.457 356 G N -1.244 107.721 108.800 0.274 0.000 2.321 356 G HA2 0.375 4.335 3.960 -0.000 0.000 0.296 356 G HA3 0.375 4.335 3.960 -0.000 0.000 0.296 356 G C -1.977 173.076 174.900 0.254 0.000 1.287 356 G CA -0.547 44.752 45.100 0.332 0.000 0.846 356 G HN -0.332 nan 8.290 nan 0.000 0.508 357 V N 0.301 120.390 119.914 0.291 0.000 2.531 357 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 357 V C 0.356 176.648 176.094 0.330 0.000 1.034 357 V CA -0.774 61.703 62.300 0.294 0.000 0.865 357 V CB 1.540 33.584 31.823 0.368 0.000 0.995 357 V HN 0.758 nan 8.190 nan 0.000 0.424 358 V N 5.797 125.878 119.914 0.278 0.000 2.585 358 V HA 0.088 4.208 4.120 -0.000 0.000 0.296 358 V C 0.670 176.982 176.094 0.364 0.000 1.035 358 V CA 0.765 63.233 62.300 0.279 0.000 1.084 358 V CB 0.165 32.081 31.823 0.154 0.000 0.953 358 V HN 0.996 nan 8.190 nan 0.000 0.483 359 F N 1.855 121.895 119.950 0.149 0.000 2.912 359 F HA 0.758 5.284 4.527 -0.000 0.000 0.357 359 F C 0.533 176.390 175.800 0.095 0.000 1.003 359 F CA 0.108 58.184 58.000 0.126 0.000 1.132 359 F CB 0.132 39.206 39.000 0.124 0.000 1.055 359 F HN 0.582 nan 8.300 nan 0.000 0.572 360 G N 0.477 108.955 108.800 -0.537 0.000 2.649 360 G HA2 0.722 4.682 3.960 -0.000 0.000 0.290 360 G HA3 0.722 4.682 3.960 -0.000 0.000 0.290 360 G C -1.970 172.862 174.900 -0.113 0.000 1.426 360 G CA -0.386 44.440 45.100 -0.457 0.000 0.794 360 G HN 0.550 nan 8.290 nan 0.000 0.483 368 T N 0.106 114.628 114.554 -0.054 0.000 2.841 368 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 368 T C 0.276 174.905 174.700 -0.118 0.000 0.991 368 T CA -0.246 61.787 62.100 -0.113 0.000 0.966 368 T CB 1.818 70.606 68.868 -0.134 0.000 0.962 368 T HN 0.374 nan 8.240 nan 0.000 0.438 369 G N 1.389 110.085 108.800 -0.174 0.000 2.454 369 G HA2 0.746 4.706 3.960 -0.000 0.000 0.329 369 G HA3 0.746 4.706 3.960 -0.000 0.000 0.329 369 G C -1.423 173.316 174.900 -0.269 0.000 1.177 369 G CA -0.649 44.382 45.100 -0.115 0.000 0.951 369 G HN 0.564 nan 8.290 nan 0.000 0.485 370 F N 0.169 120.043 119.950 -0.127 0.000 2.482 370 F HA 0.556 5.083 4.527 0.000 0.000 0.331 370 F C -0.001 175.846 175.800 0.079 0.000 1.115 370 F CA -0.676 57.258 58.000 -0.111 0.000 0.955 370 F CB 2.766 41.498 39.000 -0.447 0.000 1.136 370 F HN 0.178 nan 8.300 nan 0.000 0.452 371 V N 4.837 125.052 119.914 0.502 0.000 2.531 371 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 371 V C -0.240 176.147 176.094 0.489 0.000 1.034 371 V CA -0.958 61.655 62.300 0.520 0.000 0.865 371 V CB 1.957 34.001 31.823 0.369 0.000 0.995 371 V HN 0.527 nan 8.190 nan 0.000 0.424 372 L N 4.653 126.082 121.223 0.343 0.000 2.410 372 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 372 L C 1.220 178.136 176.870 0.075 0.000 1.144 372 L CA 0.046 54.901 54.840 0.024 0.000 0.863 372 L CB 0.778 42.759 42.059 -0.131 0.000 1.140 372 L HN 0.861 nan 8.230 nan 0.000 0.463 373 T N -0.050 114.455 114.554 -0.082 0.000 2.802 373 T HA 0.204 4.554 4.350 -0.000 0.000 0.305 373 T C 1.298 176.010 174.700 0.020 0.000 1.053 373 T CA -0.163 61.869 62.100 -0.112 0.000 1.058 373 T CB 1.242 69.888 68.868 -0.370 0.000 0.988 373 T HN 0.654 nan 8.240 nan 0.000 0.539 374 A N 1.265 124.148 122.820 0.106 0.000 1.972 374 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 374 A C 2.471 179.988 177.584 -0.112 0.000 1.169 374 A CA 1.696 53.757 52.037 0.040 0.000 0.635 374 A CB -1.587 17.517 19.000 0.175 0.000 0.810 374 A HN 1.093 nan 8.150 nan 0.000 0.446 375 G N -0.519 108.238 108.800 -0.072 0.000 2.408 375 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 375 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 375 G C 1.449 176.285 174.900 -0.107 0.000 1.150 375 G CA 1.231 46.277 45.100 -0.090 0.000 0.776 375 G HN 0.579 nan 8.290 nan 0.000 0.542 376 E N 0.753 120.887 120.200 -0.110 0.000 2.047 376 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 376 E C 2.738 179.269 176.600 -0.115 0.000 0.987 376 E CA 1.577 57.907 56.400 -0.115 0.000 0.799 376 E CB -0.405 29.214 29.700 -0.134 0.000 0.752 376 E HN 0.328 nan 8.360 nan 0.000 0.449 377 V N -0.696 119.151 119.914 -0.111 0.000 2.407 377 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 377 V C 2.322 178.319 176.094 -0.162 0.000 1.055 377 V CA 1.868 64.102 62.300 -0.110 0.000 1.049 377 V CB -1.377 30.413 31.823 -0.054 0.000 0.662 377 V HN 0.317 nan 8.190 nan 0.000 0.455 378 A N 1.577 124.268 122.820 -0.214 0.000 1.865 378 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 378 A C 2.462 179.975 177.584 -0.119 0.000 1.191 378 A CA 2.378 54.302 52.037 -0.189 0.000 0.623 378 A CB -1.667 17.224 19.000 -0.182 0.000 0.826 378 A HN 0.755 nan 8.150 nan 0.000 0.444 379 G N -1.203 107.536 108.800 -0.102 0.000 2.422 379 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 379 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 379 G C 1.629 176.486 174.900 -0.071 0.000 1.146 379 G CA 1.020 46.074 45.100 -0.077 0.000 0.769 379 G HN 0.651 nan 8.290 nan 0.000 0.547 380 Q N -0.405 119.347 119.800 -0.079 0.000 2.083 380 Q HA 0.124 4.464 4.340 -0.000 0.000 0.198 380 Q C 2.658 178.622 176.000 -0.060 0.000 0.969 380 Q CA 0.614 56.377 55.803 -0.068 0.000 0.838 380 Q CB -0.201 28.493 28.738 -0.072 0.000 0.900 380 Q HN 0.424 nan 8.270 nan 0.000 0.436 381 L N 0.150 121.332 121.223 -0.068 0.000 2.191 381 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 381 L C 2.406 179.244 176.870 -0.053 0.000 1.103 381 L CA 0.729 55.533 54.840 -0.060 0.000 0.769 381 L CB -0.496 41.520 42.059 -0.073 0.000 0.908 381 L HN 0.216 nan 8.230 nan 0.000 0.438 382 A N 0.112 122.898 122.820 -0.057 0.000 1.930 382 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 382 A C 2.314 179.875 177.584 -0.039 0.000 1.175 382 A CA 1.328 53.337 52.037 -0.047 0.000 0.627 382 A CB -0.237 18.734 19.000 -0.048 0.000 0.815 382 A HN 0.289 nan 8.150 nan 0.000 0.443 383 K N -0.444 119.932 120.400 -0.040 0.000 2.097 383 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 383 K C 1.738 178.319 176.600 -0.032 0.000 1.049 383 K CA 1.442 57.709 56.287 -0.035 0.000 0.933 383 K CB -0.346 32.132 32.500 -0.036 0.000 0.717 383 K HN 0.524 nan 8.250 nan 0.000 0.442 384 I N 0.760 121.308 120.570 -0.035 0.000 2.286 384 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 384 I C 2.468 178.567 176.117 -0.029 0.000 1.115 384 I CA 1.089 62.369 61.300 -0.033 0.000 1.392 384 I CB -0.754 37.225 38.000 -0.035 0.000 1.065 384 I HN 0.295 nan 8.210 nan 0.000 0.418 385 G N 0.882 109.664 108.800 -0.030 0.000 2.606 385 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 385 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 385 G C 0.686 175.573 174.900 -0.022 0.000 1.152 385 G CA 0.990 46.075 45.100 -0.026 0.000 0.765 385 G HN 0.519 nan 8.290 nan 0.000 0.595 386 A N -1.224 121.583 122.820 -0.022 0.000 2.335 386 A HA 0.731 5.051 4.320 -0.000 0.000 0.304 386 A C 0.367 177.940 177.584 -0.018 0.000 1.118 386 A CA 0.576 52.602 52.037 -0.019 0.000 0.757 386 A CB 1.379 20.369 19.000 -0.017 0.000 1.188 386 A HN 0.779 nan 8.150 nan 0.000 0.460 387 T N -1.441 113.102 114.554 -0.017 0.000 3.360 387 T HA 0.554 4.904 4.350 -0.000 0.000 0.092 387 T C 0.854 175.545 174.700 -0.015 0.000 0.661 387 T CA 0.828 62.918 62.100 -0.017 0.000 0.607 387 T CB -0.680 68.176 68.868 -0.019 0.000 1.125 387 T HN 1.597 nan 8.240 nan 0.000 0.226 388 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 388 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 388 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 388 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 388 Q HN 0.000 nan 8.270 nan 0.000 0.481