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 3e3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XXXTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 1.471 121.887 120.400 0.027 0.000 2.182 2 D HA -0.110 4.526 4.640 -0.007 0.000 0.201 2 D C 1.720 178.040 176.300 0.034 0.000 0.986 2 D CA 1.618 55.636 54.000 0.030 0.000 0.847 2 D CB 0.446 41.258 40.800 0.020 0.000 0.942 2 D HN 0.370 nan 8.370 nan 0.000 0.467 3 K N -0.191 120.223 120.400 0.023 0.000 2.211 3 K HA -0.078 4.237 4.320 -0.007 0.000 0.203 3 K C 1.849 178.458 176.600 0.016 0.000 1.050 3 K CA 0.511 56.805 56.287 0.012 0.000 0.945 3 K CB 0.171 32.671 32.500 -0.001 0.000 0.732 3 K HN 0.301 nan 8.250 nan 0.000 0.451 4 I N 1.591 122.186 120.570 0.041 0.000 2.277 4 I HA -0.181 3.985 4.170 -0.007 0.000 0.243 4 I C 1.898 178.117 176.117 0.169 0.000 1.094 4 I CA 1.340 62.683 61.300 0.072 0.000 1.393 4 I CB -0.733 37.333 38.000 0.110 0.000 1.078 4 I HN 0.101 nan 8.210 nan 0.000 0.417 5 K N 0.522 121.023 120.400 0.168 0.000 2.044 5 K HA -0.275 4.041 4.320 -0.007 0.000 0.210 5 K C 2.103 178.799 176.600 0.161 0.000 1.049 5 K CA 1.637 58.036 56.287 0.186 0.000 0.927 5 K CB -0.258 32.298 32.500 0.094 0.000 0.713 5 K HN 0.129 nan 8.250 nan 0.000 0.443 6 Q N 1.313 121.167 119.800 0.090 0.000 2.135 6 Q HA -0.119 4.217 4.340 -0.007 0.000 0.204 6 Q C 1.865 177.896 176.000 0.051 0.000 0.981 6 Q CA 1.333 57.174 55.803 0.063 0.000 0.856 6 Q CB -0.227 28.530 28.738 0.032 0.000 0.902 6 Q HN 0.380 nan 8.270 nan 0.000 0.425 7 L N -0.984 120.242 121.223 0.005 0.000 2.056 7 L HA -0.117 4.219 4.340 -0.007 0.000 0.207 7 L C 1.681 178.485 176.870 -0.109 0.000 1.078 7 L CA 1.021 55.803 54.840 -0.097 0.000 0.749 7 L CB -0.194 41.745 42.059 -0.200 0.000 0.901 7 L HN 0.253 nan 8.230 nan 0.000 0.433 8 F N -0.130 119.840 119.950 0.034 0.000 2.186 8 F HA -0.165 4.357 4.527 -0.007 0.000 0.299 8 F C 2.546 178.405 175.800 0.099 0.000 1.090 8 F CA 1.171 59.205 58.000 0.057 0.000 1.307 8 F CB -0.842 38.176 39.000 0.030 0.000 1.019 8 F HN 0.140 nan 8.300 nan 0.000 0.489 9 A N 0.221 123.192 122.820 0.252 0.000 1.873 9 A HA -0.187 4.129 4.320 -0.007 0.000 0.215 9 A C 2.105 179.816 177.584 0.212 0.000 1.186 9 A CA 1.916 54.080 52.037 0.210 0.000 0.616 9 A CB -0.754 18.330 19.000 0.141 0.000 0.823 9 A HN 0.324 nan 8.150 nan 0.000 0.442 10 N N 0.464 119.248 118.700 0.141 0.000 2.120 10 N HA -0.159 4.576 4.740 -0.007 0.000 0.188 10 N C 1.689 177.303 175.510 0.173 0.000 1.024 10 N CA 1.374 54.495 53.050 0.119 0.000 0.852 10 N CB -0.707 37.802 38.487 0.038 0.000 1.003 10 N HN 0.708 nan 8.380 nan 0.000 0.424 11 N N -0.106 118.684 118.700 0.151 0.000 2.120 11 N HA -0.217 4.518 4.740 -0.007 0.000 0.188 11 N C 1.740 177.457 175.510 0.344 0.000 1.024 11 N CA 0.896 54.075 53.050 0.215 0.000 0.852 11 N CB -0.185 38.367 38.487 0.108 0.000 1.003 11 N HN 0.261 nan 8.380 nan 0.000 0.424 12 Y N 1.613 122.032 120.300 0.198 0.000 2.163 12 Y HA -0.131 4.414 4.550 -0.007 0.000 0.288 12 Y C 3.040 179.020 175.900 0.133 0.000 1.136 12 Y CA 2.083 60.280 58.100 0.162 0.000 1.147 12 Y CB -0.864 37.676 38.460 0.132 0.000 0.987 12 Y HN 0.115 nan 8.280 nan 0.000 0.509 13 S N -0.370 115.415 115.700 0.141 0.000 2.368 13 S HA -0.276 4.190 4.470 -0.007 0.000 0.225 13 S C 1.958 176.565 174.600 0.012 0.000 1.030 13 S CA 1.527 59.745 58.200 0.030 0.000 0.999 13 S CB -1.073 62.199 63.200 0.120 0.000 0.844 13 S HN 0.712 nan 8.310 nan 0.000 0.459 14 W N 2.232 123.500 121.300 -0.054 0.000 2.333 14 W HA -0.081 4.574 4.660 -0.008 0.000 0.316 14 W C 2.488 178.957 176.519 -0.083 0.000 1.215 14 W CA 2.059 59.371 57.345 -0.055 0.000 1.278 14 W CB -0.969 28.471 29.460 -0.033 0.000 1.154 14 W HN 0.349 nan 8.180 nan 0.000 0.486 15 A N 0.023 122.713 122.820 -0.216 0.000 1.972 15 A HA -0.228 4.087 4.320 -0.007 0.000 0.219 15 A C 1.955 179.255 177.584 -0.473 0.000 1.169 15 A CA 1.742 53.451 52.037 -0.547 0.000 0.635 15 A CB -0.764 18.158 19.000 -0.131 0.000 0.810 15 A HN 0.448 nan 8.150 nan 0.000 0.446 16 Q N -0.441 119.108 119.800 -0.417 0.000 2.016 16 Q HA -0.171 4.165 4.340 -0.007 0.000 0.200 16 Q C 2.260 178.087 176.000 -0.288 0.000 0.978 16 Q CA 1.703 57.283 55.803 -0.370 0.000 0.833 16 Q CB -0.548 27.928 28.738 -0.437 0.000 0.895 16 Q HN 0.781 nan 8.270 nan 0.000 0.427 17 R N -0.093 120.245 120.500 -0.269 0.000 2.103 17 R HA -0.170 4.166 4.340 -0.007 0.000 0.242 17 R C 2.171 178.311 176.300 -0.266 0.000 1.142 17 R CA 1.684 57.657 56.100 -0.212 0.000 0.960 17 R CB -0.113 30.094 30.300 -0.154 0.000 0.858 17 R HN 0.133 nan 8.270 nan 0.000 0.439 18 M N 1.016 120.352 119.600 -0.439 0.000 2.086 18 M HA -0.134 4.342 4.480 -0.007 0.000 0.261 18 M C 2.163 178.284 176.300 -0.298 0.000 1.067 18 M CA 1.797 56.824 55.300 -0.454 0.000 1.116 18 M CB -0.210 31.897 32.600 -0.822 0.000 1.348 18 M HN 0.015 nan 8.290 nan 0.000 0.407 19 K N -0.157 120.071 120.400 -0.287 0.000 2.097 19 K HA -0.198 4.118 4.320 -0.007 0.000 0.205 19 K C 1.794 178.311 176.600 -0.139 0.000 1.050 19 K CA 1.673 57.846 56.287 -0.190 0.000 0.938 19 K CB -0.216 32.181 32.500 -0.172 0.000 0.718 19 K HN 0.614 nan 8.250 nan 0.000 0.442 20 E N 0.395 120.510 120.200 -0.142 0.000 2.268 20 E HA -0.115 4.230 4.350 -0.007 0.000 0.195 20 E C -0.032 176.517 176.600 -0.086 0.000 0.995 20 E CA 0.506 56.845 56.400 -0.101 0.000 0.836 20 E CB 0.044 29.688 29.700 -0.095 0.000 0.763 20 E HN 0.353 nan 8.360 nan 0.000 0.491 35 P HA 0.442 nan 4.420 nan 0.000 0.275 35 P C -0.113 176.962 177.300 -0.374 0.000 1.227 35 P CA -0.155 62.809 63.100 -0.226 0.000 0.781 35 P CB 0.923 32.607 31.700 -0.026 0.000 0.906 36 H N -0.300 118.751 119.070 -0.032 0.000 2.986 36 H HA 0.247 4.798 4.556 -0.008 0.000 0.267 36 H C -0.378 174.738 175.328 -0.354 0.000 1.072 36 H CA 0.161 56.047 56.048 -0.270 0.000 1.202 36 H CB 0.202 29.692 29.762 -0.454 0.000 1.535 36 H HN 0.383 nan 8.280 nan 0.000 0.522 37 Y N 0.369 120.844 120.300 0.291 0.000 2.457 37 Y HA 0.305 4.852 4.550 -0.005 0.000 0.343 37 Y C -1.048 175.042 175.900 0.315 0.000 0.994 37 Y CA -1.418 56.874 58.100 0.320 0.000 1.031 37 Y CB 1.740 40.417 38.460 0.361 0.000 1.246 37 Y HN -0.127 nan 8.280 nan 0.000 0.449 38 L N 4.133 125.623 121.223 0.445 0.000 2.264 38 L HA 0.399 4.734 4.340 -0.007 0.000 0.289 38 L C -1.250 175.845 176.870 0.375 0.000 1.044 38 L CA -0.741 54.347 54.840 0.414 0.000 0.807 38 L CB 0.469 42.716 42.059 0.313 0.000 1.192 38 L HN 0.782 nan 8.230 nan 0.000 0.425 39 W N 8.427 129.819 121.300 0.153 0.000 2.362 39 W HA 0.457 5.112 4.660 -0.009 0.000 0.316 39 W C -1.526 175.033 176.519 0.066 0.000 1.024 39 W CA -0.873 56.517 57.345 0.075 0.000 1.270 39 W CB 1.413 30.902 29.460 0.050 0.000 1.273 39 W HN 0.406 nan 8.180 nan 0.000 0.424 40 I N 6.442 126.948 120.570 -0.107 0.000 2.328 40 I HA 0.456 4.622 4.170 -0.007 0.000 0.287 40 I C 0.297 176.349 176.117 -0.109 0.000 1.012 40 I CA -0.162 61.143 61.300 0.009 0.000 1.195 40 I CB 0.824 38.843 38.000 0.032 0.000 1.350 40 I HN 0.391 nan 8.210 nan 0.000 0.464 41 A N 5.106 127.951 122.820 0.043 0.000 2.475 41 A HA 0.669 4.985 4.320 -0.007 0.000 0.281 41 A C -1.140 176.485 177.584 0.069 0.000 1.263 41 A CA -0.524 51.552 52.037 0.064 0.000 0.776 41 A CB 1.542 20.696 19.000 0.257 0.000 1.347 41 A HN 0.677 nan 8.150 nan 0.000 0.443 42 C N -0.131 119.211 119.300 0.071 0.000 2.401 42 C HA 0.531 4.987 4.460 -0.007 0.000 0.365 42 C C 1.924 176.909 174.990 -0.008 0.000 1.250 42 C CA 0.249 59.312 59.018 0.075 0.000 2.131 42 C CB 0.402 28.259 27.740 0.194 0.000 2.445 42 C HN 0.817 nan 8.230 nan 0.000 0.550 43 S N 2.234 117.931 115.700 -0.006 0.000 2.400 43 S HA -0.173 4.292 4.470 -0.007 0.000 0.232 43 S C 1.093 175.671 174.600 -0.037 0.000 1.025 43 S CA 2.092 60.264 58.200 -0.046 0.000 0.993 43 S CB -0.267 62.897 63.200 -0.061 0.000 0.808 43 S HN 0.988 nan 8.310 nan 0.000 0.478 44 D N 0.889 121.297 120.400 0.013 0.000 2.368 44 D HA 0.095 4.731 4.640 -0.007 0.000 0.218 44 D C 0.461 176.726 176.300 -0.059 0.000 1.112 44 D CA -0.175 53.844 54.000 0.032 0.000 0.834 44 D CB -0.261 40.613 40.800 0.122 0.000 0.953 44 D HN 0.249 nan 8.370 nan 0.000 0.505 45 S N -0.440 115.044 115.700 -0.360 0.000 2.576 45 S HA 0.251 4.717 4.470 -0.007 0.000 0.276 45 S C 1.044 175.487 174.600 -0.261 0.000 1.339 45 S CA -0.728 57.033 58.200 -0.731 0.000 1.039 45 S CB 1.946 64.698 63.200 -0.747 0.000 0.902 45 S HN 0.138 nan 8.310 nan 0.000 0.516 46 R N 1.190 121.593 120.500 -0.161 0.000 2.084 46 R HA 0.203 4.539 4.340 -0.007 0.000 0.209 46 R C 0.080 176.318 176.300 -0.104 0.000 1.173 46 R CA 0.323 56.378 56.100 -0.074 0.000 1.053 46 R CB -0.782 29.523 30.300 0.009 0.000 0.948 46 R HN 0.556 nan 8.270 nan 0.000 0.460 47 V N 5.906 125.745 119.914 -0.125 0.000 2.521 47 V HA 0.101 4.217 4.120 -0.007 0.000 0.286 47 V C -1.869 174.071 176.094 -0.257 0.000 1.034 47 V CA -1.256 60.927 62.300 -0.194 0.000 1.045 47 V CB 0.608 32.269 31.823 -0.269 0.000 0.974 47 V HN 0.180 nan 8.190 nan 0.000 0.480 48 P HA 0.199 nan 4.420 nan 0.000 0.271 48 P C 0.565 177.680 177.300 -0.309 0.000 1.218 48 P CA -0.233 62.732 63.100 -0.226 0.000 0.780 48 P CB 1.197 32.782 31.700 -0.192 0.000 0.901 49 A N 2.803 125.383 122.820 -0.399 0.000 1.908 49 A HA -0.227 4.089 4.320 -0.007 0.000 0.218 49 A C 1.954 179.169 177.584 -0.615 0.000 1.181 49 A CA 1.804 53.396 52.037 -0.741 0.000 0.627 49 A CB -1.123 17.022 19.000 -1.425 0.000 0.818 49 A HN 0.572 nan 8.150 nan 0.000 0.445 50 E N -0.157 119.793 120.200 -0.418 0.000 2.110 50 E HA -0.178 4.167 4.350 -0.007 0.000 0.193 50 E C 1.997 178.473 176.600 -0.208 0.000 0.988 50 E CA 1.626 57.861 56.400 -0.277 0.000 0.804 50 E CB -0.154 29.438 29.700 -0.180 0.000 0.745 50 E HN 0.767 nan 8.360 nan 0.000 0.458 51 K N 0.821 121.103 120.400 -0.198 0.000 2.005 51 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 51 K C 2.193 178.715 176.600 -0.130 0.000 1.044 51 K CA 0.857 57.063 56.287 -0.135 0.000 0.942 51 K CB -0.297 32.129 32.500 -0.123 0.000 0.727 51 K HN 0.191 nan 8.250 nan 0.000 0.439 52 L N 1.548 122.660 121.223 -0.185 0.000 2.089 52 L HA -0.198 4.138 4.340 -0.007 0.000 0.213 52 L C 1.995 178.811 176.870 -0.089 0.000 1.079 52 L CA 2.424 57.178 54.840 -0.142 0.000 0.758 52 L CB -0.553 41.331 42.059 -0.291 0.000 0.891 52 L HN 0.544 nan 8.230 nan 0.000 0.433 53 T N -4.252 110.188 114.554 -0.190 0.000 3.065 53 T HA -0.037 4.309 4.350 -0.007 0.000 0.252 53 T C 1.105 175.745 174.700 -0.100 0.000 1.099 53 T CA 0.329 62.332 62.100 -0.161 0.000 1.063 53 T CB -0.561 68.110 68.868 -0.328 0.000 0.948 53 T HN 0.606 nan 8.240 nan 0.000 0.506 54 N N 1.066 119.714 118.700 -0.088 0.000 2.699 54 N HA -0.156 4.580 4.740 -0.007 0.000 0.256 54 N C -0.695 174.799 175.510 -0.026 0.000 0.993 54 N CA -0.050 52.974 53.050 -0.043 0.000 0.759 54 N CB -1.208 37.271 38.487 -0.013 0.000 0.906 54 N HN 0.556 nan 8.380 nan 0.000 0.541 55 L N 0.605 121.803 121.223 -0.041 0.000 2.416 55 L HA 0.380 4.716 4.340 -0.007 0.000 0.263 55 L C 0.552 177.443 176.870 0.034 0.000 1.065 55 L CA -0.953 53.894 54.840 0.012 0.000 0.798 55 L CB 0.691 42.759 42.059 0.016 0.000 1.267 55 L HN 0.184 nan 8.230 nan 0.000 0.467 56 E N 1.168 121.413 120.200 0.076 0.000 2.376 56 E HA 0.129 4.475 4.350 -0.007 0.000 0.266 56 E C -2.336 174.304 176.600 0.068 0.000 1.009 56 E CA -1.315 55.129 56.400 0.073 0.000 0.902 56 E CB -0.220 29.537 29.700 0.095 0.000 0.972 56 E HN 0.201 nan 8.360 nan 0.000 0.439 57 P HA 0.040 nan 4.420 nan 0.000 0.266 57 P C 0.750 178.086 177.300 0.059 0.000 1.195 57 P CA 0.720 63.848 63.100 0.046 0.000 0.768 57 P CB 0.716 32.446 31.700 0.050 0.000 0.838 58 G N 1.972 110.809 108.800 0.062 0.000 2.199 58 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.254 58 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.254 58 G C 1.101 176.051 174.900 0.084 0.000 0.982 58 G CA -0.073 45.071 45.100 0.073 0.000 0.632 58 G HN 0.519 nan 8.290 nan 0.000 0.529 59 E N -0.289 119.982 120.200 0.118 0.000 2.204 59 E HA 0.082 4.427 4.350 -0.007 0.000 0.194 59 E C 1.303 178.087 176.600 0.306 0.000 0.989 59 E CA 0.593 57.117 56.400 0.208 0.000 0.824 59 E CB 0.079 29.965 29.700 0.310 0.000 0.756 59 E HN 0.591 nan 8.360 nan 0.000 0.477 60 L N 0.701 122.063 121.223 0.230 0.000 2.317 60 L HA 0.324 4.660 4.340 -0.007 0.000 0.281 60 L C -0.412 176.638 176.870 0.300 0.000 1.024 60 L CA -0.819 54.181 54.840 0.268 0.000 0.810 60 L CB 1.022 43.121 42.059 0.067 0.000 1.240 60 L HN -0.125 nan 8.230 nan 0.000 0.427 61 F N 3.460 123.520 119.950 0.183 0.000 2.411 61 F HA 0.561 5.087 4.527 -0.002 0.000 0.352 61 F C -0.535 175.393 175.800 0.213 0.000 1.123 61 F CA -0.660 57.438 58.000 0.162 0.000 1.044 61 F CB 1.346 40.432 39.000 0.144 0.000 1.135 61 F HN -0.009 nan 8.300 nan 0.000 0.461 62 V N 5.937 125.751 119.914 -0.166 0.000 2.448 62 V HA 0.293 4.409 4.120 -0.007 0.000 0.295 62 V C -1.048 174.993 176.094 -0.088 0.000 1.025 62 V CA -0.771 61.521 62.300 -0.013 0.000 0.859 62 V CB 1.471 33.295 31.823 0.002 0.000 0.988 62 V HN 0.761 nan 8.190 nan 0.000 0.431 63 H N 4.713 123.754 119.070 -0.047 0.000 2.489 63 H HA 0.722 5.275 4.556 -0.005 0.000 0.343 63 H C -0.457 174.886 175.328 0.024 0.000 1.086 63 H CA -0.592 55.429 56.048 -0.045 0.000 1.198 63 H CB 1.151 30.900 29.762 -0.022 0.000 1.490 63 H HN 0.591 nan 8.280 nan 0.000 0.504 64 R N 3.786 123.974 120.500 -0.519 0.000 2.513 64 R HA 0.326 4.662 4.340 -0.007 0.000 0.301 64 R C -0.984 175.052 176.300 -0.440 0.000 0.968 64 R CA -0.986 54.919 56.100 -0.326 0.000 0.872 64 R CB 1.263 31.469 30.300 -0.157 0.000 1.177 64 R HN 0.880 nan 8.270 nan 0.000 0.444 65 N N -0.785 117.796 118.700 -0.199 0.000 2.774 65 N HA 0.243 4.979 4.740 -0.007 0.000 0.264 65 N C -1.186 174.372 175.510 0.080 0.000 1.415 65 N CA -0.887 52.117 53.050 -0.076 0.000 0.815 65 N CB 0.963 39.528 38.487 0.130 0.000 1.514 65 N HN 0.099 nan 8.380 nan 0.000 0.523 66 V N 0.498 120.471 119.914 0.098 0.000 2.446 66 V HA 0.446 4.562 4.120 -0.007 0.000 0.276 66 V C 1.031 177.377 176.094 0.420 0.000 1.030 66 V CA 0.592 63.018 62.300 0.209 0.000 1.033 66 V CB -0.540 31.347 31.823 0.107 0.000 0.993 66 V HN 1.198 nan 8.190 nan 0.000 0.477 67 A N 5.371 128.351 122.820 0.267 0.000 2.969 67 A HA -0.193 4.122 4.320 -0.007 0.000 0.252 67 A C 0.912 178.606 177.584 0.183 0.000 1.377 67 A CA 0.659 52.824 52.037 0.213 0.000 0.859 67 A CB -2.193 16.919 19.000 0.187 0.000 1.077 67 A HN 1.995 nan 8.150 nan 0.000 0.671 68 N N -1.624 117.194 118.700 0.196 0.000 2.686 68 N HA -0.238 4.498 4.740 -0.007 0.000 0.261 68 N C -0.300 175.277 175.510 0.112 0.000 1.001 68 N CA 1.574 54.713 53.050 0.147 0.000 0.764 68 N CB -1.414 37.132 38.487 0.097 0.000 0.898 68 N HN 0.917 nan 8.380 nan 0.000 0.544 69 Q N 0.100 119.988 119.800 0.147 0.000 2.235 69 Q HA 0.487 4.822 4.340 -0.007 0.000 0.250 69 Q C -0.132 175.864 176.000 -0.006 0.000 0.909 69 Q CA -0.733 55.071 55.803 0.001 0.000 0.910 69 Q CB 2.127 30.755 28.738 -0.184 0.000 1.223 69 Q HN 0.244 nan 8.270 nan 0.000 0.432 70 V N 4.862 124.715 119.914 -0.102 0.000 2.257 70 V HA 0.284 4.399 4.120 -0.007 0.000 0.269 70 V C -0.051 175.880 176.094 -0.271 0.000 1.040 70 V CA -0.328 61.895 62.300 -0.129 0.000 0.813 70 V CB 0.249 32.017 31.823 -0.092 0.000 1.065 70 V HN 0.655 nan 8.190 nan 0.000 0.457 71 I N 4.027 124.378 120.570 -0.364 0.000 2.441 71 I HA 0.226 4.392 4.170 -0.007 0.000 0.287 71 I C 1.716 177.634 176.117 -0.333 0.000 1.049 71 I CA -0.424 60.533 61.300 -0.572 0.000 1.381 71 I CB 0.924 38.451 38.000 -0.788 0.000 1.409 71 I HN 0.601 nan 8.210 nan 0.000 0.523 72 H N 3.372 122.306 119.070 -0.226 0.000 2.394 72 H HA -0.137 4.415 4.556 -0.008 0.000 0.297 72 H C 1.572 176.823 175.328 -0.129 0.000 1.113 72 H CA 2.022 57.977 56.048 -0.155 0.000 1.277 72 H CB -0.407 29.285 29.762 -0.117 0.000 1.370 72 H HN 0.665 nan 8.280 nan 0.000 0.506 73 T N -1.603 112.956 114.554 0.009 0.000 3.266 73 T HA 0.090 4.436 4.350 -0.007 0.000 0.278 73 T C 0.048 174.769 174.700 0.035 0.000 1.010 73 T CA -0.477 61.634 62.100 0.018 0.000 0.909 73 T CB 0.048 68.953 68.868 0.061 0.000 1.122 73 T HN -0.003 nan 8.240 nan 0.000 0.536 74 D N 0.831 121.232 120.400 0.002 0.000 2.352 74 D HA 0.228 4.864 4.640 -0.007 0.000 0.245 74 D C 0.609 176.968 176.300 0.098 0.000 1.224 74 D CA -1.184 52.876 54.000 0.101 0.000 0.879 74 D CB 0.018 40.888 40.800 0.118 0.000 1.057 74 D HN 0.169 nan 8.370 nan 0.000 0.491 75 F N 3.586 123.567 119.950 0.053 0.000 2.161 75 F HA -0.238 4.284 4.527 -0.008 0.000 0.300 75 F C 2.095 177.907 175.800 0.020 0.000 1.089 75 F CA 1.168 59.186 58.000 0.030 0.000 1.282 75 F CB 0.017 39.036 39.000 0.031 0.000 1.010 75 F HN 0.433 nan 8.300 nan 0.000 0.485 76 N N 0.071 118.930 118.700 0.265 0.000 2.028 76 N HA -0.246 4.490 4.740 -0.007 0.000 0.194 76 N C 2.219 177.732 175.510 0.005 0.000 1.050 76 N CA 1.924 55.081 53.050 0.178 0.000 0.848 76 N CB -1.129 37.480 38.487 0.204 0.000 1.038 76 N HN 0.414 nan 8.380 nan 0.000 0.423 77 C N 0.876 120.116 119.300 -0.100 0.000 2.425 77 C HA 0.066 4.522 4.460 -0.007 0.000 0.277 77 C C 2.780 177.649 174.990 -0.202 0.000 1.280 77 C CA 0.210 59.004 59.018 -0.374 0.000 1.744 77 C CB -1.433 26.156 27.740 -0.252 0.000 1.989 77 C HN 0.465 nan 8.230 nan 0.000 0.491 78 L N 0.651 121.790 121.223 -0.139 0.000 2.093 78 L HA -0.070 4.266 4.340 -0.007 0.000 0.208 78 L C 2.732 179.521 176.870 -0.135 0.000 1.085 78 L CA 1.905 56.648 54.840 -0.162 0.000 0.755 78 L CB -1.500 40.421 42.059 -0.230 0.000 0.904 78 L HN 0.405 nan 8.230 nan 0.000 0.435 79 S N -0.424 115.215 115.700 -0.101 0.000 2.359 79 S HA -0.160 4.306 4.470 -0.007 0.000 0.224 79 S C 2.129 176.787 174.600 0.096 0.000 1.035 79 S CA 1.235 59.443 58.200 0.014 0.000 1.018 79 S CB -0.247 63.035 63.200 0.138 0.000 0.876 79 S HN 0.206 nan 8.310 nan 0.000 0.448 80 V N 1.504 121.468 119.914 0.083 0.000 2.282 80 V HA -0.189 3.926 4.120 -0.007 0.000 0.249 80 V C 2.308 178.549 176.094 0.246 0.000 1.057 80 V CA 1.715 64.146 62.300 0.219 0.000 1.032 80 V CB -0.751 31.092 31.823 0.034 0.000 0.645 80 V HN 0.339 nan 8.190 nan 0.000 0.447 81 V N -0.447 119.510 119.914 0.072 0.000 2.307 81 V HA -0.275 3.841 4.120 -0.007 0.000 0.245 81 V C 2.478 178.581 176.094 0.014 0.000 1.045 81 V CA 2.223 64.540 62.300 0.028 0.000 1.024 81 V CB -0.681 31.108 31.823 -0.057 0.000 0.651 81 V HN 0.573 nan 8.190 nan 0.000 0.449 82 Q N -0.624 119.179 119.800 0.004 0.000 2.050 82 Q HA -0.262 4.074 4.340 -0.007 0.000 0.202 82 Q C 2.265 178.297 176.000 0.054 0.000 0.980 82 Q CA 2.306 58.106 55.803 -0.005 0.000 0.840 82 Q CB -0.430 28.295 28.738 -0.021 0.000 0.898 82 Q HN 0.717 nan 8.270 nan 0.000 0.424 83 Y N 0.784 121.077 120.300 -0.012 0.000 2.097 83 Y HA -0.233 4.310 4.550 -0.010 0.000 0.282 83 Y C 2.248 178.092 175.900 -0.094 0.000 1.152 83 Y CA 2.073 60.158 58.100 -0.025 0.000 1.136 83 Y CB -0.834 37.652 38.460 0.043 0.000 0.975 83 Y HN 0.187 nan 8.280 nan 0.000 0.498 84 A N -0.695 122.060 122.820 -0.110 0.000 1.892 84 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 84 A C 2.371 179.832 177.584 -0.204 0.000 1.188 84 A CA 2.536 54.432 52.037 -0.234 0.000 0.631 84 A CB -1.339 17.695 19.000 0.057 0.000 0.822 84 A HN 0.365 nan 8.150 nan 0.000 0.447 85 V N -0.161 119.678 119.914 -0.126 0.000 2.379 85 V HA -0.115 4.001 4.120 -0.007 0.000 0.243 85 V C 2.008 178.024 176.094 -0.131 0.000 1.035 85 V CA 2.071 64.296 62.300 -0.125 0.000 1.035 85 V CB -0.620 31.128 31.823 -0.125 0.000 0.673 85 V HN 0.464 nan 8.190 nan 0.000 0.457 86 D N -0.442 119.888 120.400 -0.117 0.000 2.213 86 D HA -0.019 4.616 4.640 -0.007 0.000 0.205 86 D C 1.918 178.150 176.300 -0.114 0.000 0.961 86 D CA 0.979 54.923 54.000 -0.094 0.000 0.853 86 D CB 0.319 41.085 40.800 -0.057 0.000 0.967 86 D HN 0.326 nan 8.370 nan 0.000 0.496 87 V N 0.231 120.037 119.914 -0.181 0.000 2.743 87 V HA 0.056 4.171 4.120 -0.007 0.000 0.237 87 V C 2.291 178.191 176.094 -0.323 0.000 1.113 87 V CA 0.338 62.505 62.300 -0.222 0.000 1.141 87 V CB -0.114 31.573 31.823 -0.228 0.000 0.873 87 V HN 0.073 nan 8.190 nan 0.000 0.486 88 L N 0.085 121.009 121.223 -0.498 0.000 2.478 88 L HA 0.069 4.405 4.340 -0.007 0.000 0.223 88 L C 0.887 177.594 176.870 -0.272 0.000 1.140 88 L CA 0.379 54.948 54.840 -0.452 0.000 0.842 88 L CB -0.364 41.309 42.059 -0.643 0.000 0.953 88 L HN 0.315 nan 8.230 nan 0.000 0.452 89 K N 0.267 120.538 120.400 -0.216 0.000 3.035 89 K HA -0.179 4.136 4.320 -0.007 0.000 0.262 89 K C -0.037 176.485 176.600 -0.130 0.000 1.024 89 K CA 0.725 56.926 56.287 -0.143 0.000 0.748 89 K CB -2.429 30.006 32.500 -0.109 0.000 1.247 89 K HN 0.348 nan 8.250 nan 0.000 0.482 90 I N 1.205 121.688 120.570 -0.146 0.000 2.648 90 I HA -0.090 4.076 4.170 -0.007 0.000 0.284 90 I C 1.691 177.743 176.117 -0.108 0.000 1.153 90 I CA 0.565 61.802 61.300 -0.105 0.000 1.426 90 I CB 0.392 38.354 38.000 -0.062 0.000 1.381 90 I HN 0.153 nan 8.210 nan 0.000 0.571 91 E N 4.417 124.504 120.200 -0.189 0.000 2.472 91 E HA 0.085 4.430 4.350 -0.007 0.000 0.196 91 E C -0.580 175.793 176.600 -0.378 0.000 1.033 91 E CA 0.275 56.483 56.400 -0.320 0.000 0.886 91 E CB 0.345 29.764 29.700 -0.468 0.000 0.944 91 E HN 0.486 nan 8.360 nan 0.000 0.492 92 H N 0.064 119.214 119.070 0.133 0.000 2.840 92 H HA 0.385 4.939 4.556 -0.003 0.000 0.340 92 H C -0.612 174.859 175.328 0.238 0.000 1.004 92 H CA -0.529 55.670 56.048 0.252 0.000 1.288 92 H CB 1.149 31.099 29.762 0.313 0.000 1.607 92 H HN -0.057 nan 8.280 nan 0.000 0.522 93 I N 4.555 125.309 120.570 0.307 0.000 2.378 93 I HA 0.346 4.511 4.170 -0.007 0.000 0.291 93 I C -0.110 176.054 176.117 0.079 0.000 0.992 93 I CA -0.603 60.800 61.300 0.173 0.000 1.154 93 I CB 1.720 39.762 38.000 0.071 0.000 1.315 93 I HN 0.311 nan 8.210 nan 0.000 0.448 94 I N 6.900 127.413 120.570 -0.095 0.000 2.418 94 I HA 0.403 4.568 4.170 -0.007 0.000 0.287 94 I C -0.355 175.422 176.117 -0.567 0.000 1.008 94 I CA -0.348 60.657 61.300 -0.492 0.000 1.104 94 I CB 1.901 39.383 38.000 -0.864 0.000 1.264 94 I HN 0.378 nan 8.210 nan 0.000 0.438 95 I N 5.716 125.995 120.570 -0.486 0.000 2.315 95 I HA 0.252 4.418 4.170 -0.007 0.000 0.291 95 I C -0.433 175.420 176.117 -0.439 0.000 1.006 95 I CA -0.284 60.789 61.300 -0.379 0.000 1.265 95 I CB 1.219 39.114 38.000 -0.176 0.000 1.387 95 I HN 0.553 nan 8.210 nan 0.000 0.475 96 C N 6.317 125.340 119.300 -0.461 0.000 2.301 96 C HA 0.773 5.228 4.460 -0.007 0.000 0.323 96 C C 0.772 175.778 174.990 0.028 0.000 1.265 96 C CA -0.244 58.631 59.018 -0.238 0.000 1.503 96 C CB -0.281 27.232 27.740 -0.379 0.000 2.195 96 C HN 0.947 nan 8.230 nan 0.000 0.477 97 G N 3.168 112.044 108.800 0.128 0.000 2.557 97 G HA2 0.738 4.694 3.960 -0.007 0.000 0.302 97 G HA3 0.738 4.694 3.960 -0.007 0.000 0.302 97 G C -1.005 174.110 174.900 0.358 0.000 1.311 97 G CA -0.279 44.953 45.100 0.219 0.000 1.030 97 G HN 1.076 nan 8.290 nan 0.000 0.509 98 H N -3.412 115.745 119.070 0.144 0.000 3.068 98 H HA 0.583 5.135 4.556 -0.007 0.000 0.342 98 H C -0.218 175.173 175.328 0.106 0.000 1.284 98 H CA -0.511 55.650 56.048 0.189 0.000 1.181 98 H CB 0.823 30.746 29.762 0.268 0.000 1.898 98 H HN 0.701 nan 8.280 nan 0.000 0.540 99 T N 0.127 114.670 114.554 -0.018 0.000 2.868 99 T HA 0.180 4.526 4.350 -0.007 0.000 0.292 99 T C 0.265 174.896 174.700 -0.115 0.000 1.028 99 T CA -0.281 61.764 62.100 -0.093 0.000 1.059 99 T CB 0.174 69.023 68.868 -0.031 0.000 0.991 99 T HN 0.849 nan 8.240 nan 0.000 0.531 100 N N -1.061 117.606 118.700 -0.056 0.000 2.714 100 N HA -0.168 4.568 4.740 -0.007 0.000 0.253 100 N C -0.232 175.287 175.510 0.014 0.000 1.024 100 N CA 0.488 53.590 53.050 0.086 0.000 0.726 100 N CB -1.927 36.620 38.487 0.101 0.000 0.908 100 N HN 0.874 nan 8.380 nan 0.000 0.542 101 C N -0.159 119.017 119.300 -0.207 0.000 2.464 101 C HA 0.472 4.928 4.460 -0.007 0.000 0.370 101 C C 2.265 177.302 174.990 0.079 0.000 1.267 101 C CA 0.099 58.979 59.018 -0.230 0.000 1.781 101 C CB -0.395 27.119 27.740 -0.378 0.000 2.431 101 C HN 0.599 nan 8.230 nan 0.000 0.556 102 G N 4.446 113.357 108.800 0.185 0.000 2.432 102 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.219 102 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.219 102 G C 1.550 176.541 174.900 0.152 0.000 1.135 102 G CA 1.023 46.240 45.100 0.194 0.000 0.767 102 G HN 1.000 nan 8.290 nan 0.000 0.550 103 G N 1.235 110.114 108.800 0.131 0.000 2.421 103 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.216 103 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.216 103 G C 1.657 176.606 174.900 0.081 0.000 1.171 103 G CA 0.908 46.086 45.100 0.130 0.000 0.775 103 G HN 0.304 nan 8.290 nan 0.000 0.543 104 I N 0.812 121.378 120.570 -0.008 0.000 2.179 104 I HA -0.126 4.040 4.170 -0.007 0.000 0.242 104 I C 2.489 178.524 176.117 -0.137 0.000 1.088 104 I CA 1.163 62.395 61.300 -0.114 0.000 1.357 104 I CB -1.410 36.441 38.000 -0.247 0.000 1.051 104 I HN 0.228 nan 8.210 nan 0.000 0.409 105 H N 0.908 119.956 119.070 -0.037 0.000 2.352 105 H HA -0.087 4.465 4.556 -0.007 0.000 0.299 105 H C 2.271 177.599 175.328 -0.001 0.000 1.097 105 H CA 1.722 57.747 56.048 -0.037 0.000 1.311 105 H CB -0.176 29.571 29.762 -0.026 0.000 1.377 105 H HN 0.320 nan 8.280 nan 0.000 0.504 106 A N 1.197 124.104 122.820 0.145 0.000 1.902 106 A HA -0.091 4.224 4.320 -0.007 0.000 0.217 106 A C 2.737 180.389 177.584 0.114 0.000 1.181 106 A CA 1.762 53.870 52.037 0.119 0.000 0.623 106 A CB -0.846 18.224 19.000 0.117 0.000 0.818 106 A HN 0.438 nan 8.150 nan 0.000 0.443 107 A N -0.536 122.346 122.820 0.103 0.000 1.940 107 A HA -0.147 4.168 4.320 -0.007 0.000 0.219 107 A C 2.226 179.906 177.584 0.159 0.000 1.176 107 A CA 1.916 54.029 52.037 0.126 0.000 0.631 107 A CB -0.524 18.539 19.000 0.105 0.000 0.814 107 A HN 0.554 nan 8.150 nan 0.000 0.446 108 M N -0.508 119.128 119.600 0.060 0.000 2.447 108 M HA 0.139 4.615 4.480 -0.007 0.000 0.264 108 M C 1.212 177.605 176.300 0.155 0.000 1.095 108 M CA 0.385 55.695 55.300 0.017 0.000 1.125 108 M CB -0.318 32.111 32.600 -0.284 0.000 1.389 108 M HN 0.386 nan 8.290 nan 0.000 0.459 109 A N 0.772 123.668 122.820 0.126 0.000 2.386 109 A HA 0.034 4.349 4.320 -0.007 0.000 0.248 109 A C 0.086 177.753 177.584 0.138 0.000 1.082 109 A CA -0.060 52.050 52.037 0.122 0.000 0.789 109 A CB 0.066 19.123 19.000 0.095 0.000 1.025 109 A HN 0.267 nan 8.150 nan 0.000 0.490 110 D N 0.345 120.815 120.400 0.117 0.000 2.706 110 D HA 0.156 4.792 4.640 -0.007 0.000 0.236 110 D C -0.116 176.228 176.300 0.073 0.000 1.231 110 D CA 0.250 54.311 54.000 0.102 0.000 0.828 110 D CB -0.169 40.687 40.800 0.093 0.000 1.015 110 D HN 0.402 nan 8.370 nan 0.000 0.484 111 K N 0.329 120.772 120.400 0.072 0.000 2.123 111 K HA 0.245 4.561 4.320 -0.007 0.000 0.259 111 K C -0.685 175.948 176.600 0.055 0.000 0.960 111 K CA -0.872 55.449 56.287 0.056 0.000 0.872 111 K CB 1.580 34.111 32.500 0.051 0.000 1.079 111 K HN -0.022 nan 8.250 nan 0.000 0.440 112 D N 2.682 123.109 120.400 0.044 0.000 2.316 112 D HA 0.120 4.756 4.640 -0.007 0.000 0.245 112 D C 0.385 176.709 176.300 0.041 0.000 1.171 112 D CA -0.122 53.903 54.000 0.042 0.000 0.856 112 D CB 0.588 41.408 40.800 0.033 0.000 1.090 112 D HN 0.366 nan 8.370 nan 0.000 0.476 113 L N 2.935 124.186 121.223 0.048 0.000 2.607 113 L HA 0.370 4.706 4.340 -0.007 0.000 0.228 113 L C 1.489 178.383 176.870 0.040 0.000 1.123 113 L CA 0.160 55.027 54.840 0.045 0.000 0.890 113 L CB -0.425 41.667 42.059 0.056 0.000 1.103 113 L HN 0.706 nan 8.230 nan 0.000 0.468 114 G N 0.431 109.256 108.800 0.041 0.000 2.464 114 G HA2 -0.313 3.642 3.960 -0.007 0.000 0.216 114 G HA3 -0.313 3.642 3.960 -0.007 0.000 0.216 114 G C 0.167 175.096 174.900 0.048 0.000 1.186 114 G CA -0.026 45.096 45.100 0.037 0.000 1.010 114 G HN -0.042 nan 8.290 nan 0.000 0.585 115 L N 0.386 121.636 121.223 0.043 0.000 2.079 115 L HA 0.115 4.451 4.340 -0.007 0.000 0.210 115 L C 2.726 179.651 176.870 0.091 0.000 1.081 115 L CA 2.915 57.789 54.840 0.057 0.000 0.752 115 L CB -0.583 41.498 42.059 0.038 0.000 0.896 115 L HN 0.755 nan 8.230 nan 0.000 0.433 116 I N -0.040 120.578 120.570 0.080 0.000 2.335 116 I HA -0.308 3.857 4.170 -0.007 0.000 0.251 116 I C 2.011 178.240 176.117 0.187 0.000 1.129 116 I CA 1.298 62.673 61.300 0.125 0.000 1.402 116 I CB -0.603 37.445 38.000 0.080 0.000 1.069 116 I HN 0.367 nan 8.210 nan 0.000 0.424 117 N N 1.084 119.863 118.700 0.131 0.000 2.205 117 N HA -0.173 4.563 4.740 -0.007 0.000 0.186 117 N C 1.523 177.104 175.510 0.118 0.000 1.015 117 N CA 1.246 54.368 53.050 0.119 0.000 0.862 117 N CB -0.484 38.051 38.487 0.081 0.000 0.986 117 N HN 0.490 nan 8.380 nan 0.000 0.429 118 N N -0.344 118.432 118.700 0.128 0.000 2.142 118 N HA -0.175 4.561 4.740 -0.007 0.000 0.186 118 N C 1.608 177.216 175.510 0.164 0.000 1.023 118 N CA 0.604 53.717 53.050 0.105 0.000 0.852 118 N CB -0.439 38.114 38.487 0.111 0.000 0.998 118 N HN 0.469 nan 8.380 nan 0.000 0.424 119 W N 2.200 123.545 121.300 0.076 0.000 2.338 119 W HA -0.068 4.586 4.660 -0.009 0.000 0.304 119 W C 1.340 177.958 176.519 0.166 0.000 1.212 119 W CA 0.781 58.215 57.345 0.148 0.000 1.264 119 W CB -0.092 29.433 29.460 0.109 0.000 1.142 119 W HN 0.020 nan 8.180 nan 0.000 0.512 120 L N 0.501 121.876 121.223 0.253 0.000 2.554 120 L HA -0.118 4.218 4.340 -0.007 0.000 0.226 120 L C 2.339 179.250 176.870 0.068 0.000 1.137 120 L CA -0.008 54.923 54.840 0.151 0.000 0.863 120 L CB -0.674 41.501 42.059 0.193 0.000 0.985 120 L HN -0.064 nan 8.230 nan 0.000 0.451 121 L N -0.710 120.508 121.223 -0.009 0.000 2.131 121 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 121 L C 2.694 179.487 176.870 -0.129 0.000 1.092 121 L CA 0.926 55.714 54.840 -0.086 0.000 0.759 121 L CB -0.628 41.328 42.059 -0.171 0.000 0.903 121 L HN 0.409 nan 8.230 nan 0.000 0.435 122 H N -0.435 118.588 119.070 -0.078 0.000 2.387 122 H HA -0.123 4.429 4.556 -0.006 0.000 0.299 122 H C 2.283 177.590 175.328 -0.035 0.000 1.090 122 H CA 1.278 57.261 56.048 -0.109 0.000 1.332 122 H CB 0.172 29.781 29.762 -0.254 0.000 1.386 122 H HN 0.256 nan 8.280 nan 0.000 0.516 123 I N 1.001 121.632 120.570 0.100 0.000 2.252 123 I HA -0.197 3.969 4.170 -0.007 0.000 0.245 123 I C 2.451 178.696 176.117 0.213 0.000 1.102 123 I CA 0.945 62.320 61.300 0.125 0.000 1.385 123 I CB -0.781 37.279 38.000 0.100 0.000 1.064 123 I HN 0.162 nan 8.210 nan 0.000 0.414 124 R N 0.655 121.282 120.500 0.212 0.000 2.096 124 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 124 R C 1.817 178.256 176.300 0.232 0.000 1.127 124 R CA 1.385 57.660 56.100 0.293 0.000 0.968 124 R CB -0.273 30.142 30.300 0.192 0.000 0.861 124 R HN 0.375 nan 8.270 nan 0.000 0.440 125 D N 0.701 121.188 120.400 0.144 0.000 2.144 125 D HA -0.136 4.500 4.640 -0.007 0.000 0.199 125 D C 1.849 178.292 176.300 0.238 0.000 0.984 125 D CA 1.076 55.163 54.000 0.145 0.000 0.834 125 D CB -0.102 40.746 40.800 0.080 0.000 0.955 125 D HN 0.245 nan 8.370 nan 0.000 0.465 126 I N -0.173 120.550 120.570 0.254 0.000 2.252 126 I HA -0.214 3.952 4.170 -0.007 0.000 0.245 126 I C 2.320 178.695 176.117 0.430 0.000 1.102 126 I CA 0.541 62.031 61.300 0.316 0.000 1.385 126 I CB -0.122 38.042 38.000 0.273 0.000 1.064 126 I HN 0.117 nan 8.210 nan 0.000 0.414 127 W N 1.808 123.215 121.300 0.178 0.000 2.335 127 W HA -0.308 4.347 4.660 -0.008 0.000 0.311 127 W C 2.354 178.969 176.519 0.160 0.000 1.213 127 W CA 1.286 58.724 57.345 0.156 0.000 1.274 127 W CB -1.095 28.434 29.460 0.114 0.000 1.148 127 W HN 0.179 nan 8.180 nan 0.000 0.498 128 F N 1.943 121.922 119.950 0.048 0.000 2.134 128 F HA -0.188 4.335 4.527 -0.008 0.000 0.299 128 F C 2.620 178.412 175.800 -0.013 0.000 1.097 128 F CA 2.943 60.886 58.000 -0.095 0.000 1.264 128 F CB -0.764 38.163 39.000 -0.122 0.000 1.001 128 F HN -0.096 nan 8.300 nan 0.000 0.479 129 K N -0.770 119.685 120.400 0.091 0.000 2.113 129 K HA -0.217 4.099 4.320 -0.007 0.000 0.208 129 K C 0.890 177.280 176.600 -0.351 0.000 1.047 129 K CA 1.808 58.020 56.287 -0.126 0.000 0.928 129 K CB -0.355 32.079 32.500 -0.110 0.000 0.716 129 K HN 0.404 nan 8.250 nan 0.000 0.446 130 H N -1.294 117.808 119.070 0.053 0.000 2.472 130 H HA 0.138 4.689 4.556 -0.008 0.000 0.287 130 H C 1.253 176.624 175.328 0.071 0.000 1.112 130 H CA 0.305 56.389 56.048 0.061 0.000 1.021 130 H CB 0.863 30.683 29.762 0.098 0.000 1.635 130 H HN 0.392 nan 8.280 nan 0.000 0.559 131 G N 0.145 108.946 108.800 0.003 0.000 2.432 131 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.219 131 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.219 131 G C 1.495 176.414 174.900 0.032 0.000 1.135 131 G CA 0.722 45.805 45.100 -0.028 0.000 0.767 131 G HN 0.432 nan 8.290 nan 0.000 0.550 132 H N 0.080 119.107 119.070 -0.073 0.000 2.321 132 H HA 0.084 4.636 4.556 -0.007 0.000 0.300 132 H C 2.378 177.715 175.328 0.015 0.000 1.087 132 H CA 1.513 57.538 56.048 -0.038 0.000 1.319 132 H CB -0.281 29.448 29.762 -0.055 0.000 1.379 132 H HN 0.214 nan 8.280 nan 0.000 0.501 133 L N -0.159 121.121 121.223 0.095 0.000 1.970 133 L HA -0.209 4.127 4.340 -0.007 0.000 0.212 133 L C 2.189 179.071 176.870 0.019 0.000 1.071 133 L CA 1.791 56.660 54.840 0.048 0.000 0.751 133 L CB -0.394 41.729 42.059 0.106 0.000 0.889 133 L HN 0.374 nan 8.230 nan 0.000 0.432 134 L N -0.411 120.868 121.223 0.094 0.000 2.131 134 L HA -0.145 4.190 4.340 -0.007 0.000 0.210 134 L C 2.562 179.486 176.870 0.091 0.000 1.092 134 L CA 1.180 56.086 54.840 0.109 0.000 0.759 134 L CB -0.921 41.284 42.059 0.243 0.000 0.903 134 L HN 0.411 nan 8.230 nan 0.000 0.435 135 G N -0.334 108.506 108.800 0.067 0.000 2.443 135 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.219 135 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.219 135 G C 1.593 176.467 174.900 -0.043 0.000 1.131 135 G CA 0.293 45.407 45.100 0.022 0.000 0.775 135 G HN 0.308 nan 8.290 nan 0.000 0.547 136 K N -0.920 119.419 120.400 -0.101 0.000 2.525 136 K HA 0.200 4.516 4.320 -0.007 0.000 0.192 136 K C 0.017 176.587 176.600 -0.049 0.000 1.029 136 K CA -0.318 55.909 56.287 -0.100 0.000 1.029 136 K CB 0.149 32.558 32.500 -0.152 0.000 0.814 136 K HN 0.223 nan 8.250 nan 0.000 0.503 137 L N 0.213 121.419 121.223 -0.028 0.000 2.325 137 L HA 0.254 4.590 4.340 -0.007 0.000 0.278 137 L C -0.186 176.677 176.870 -0.012 0.000 1.023 137 L CA -0.281 54.546 54.840 -0.022 0.000 0.811 137 L CB 1.748 43.792 42.059 -0.025 0.000 1.249 137 L HN -0.207 nan 8.230 nan 0.000 0.431 138 S N 4.850 120.542 115.700 -0.013 0.000 2.552 138 S HA 0.141 4.607 4.470 -0.007 0.000 0.289 138 S C -1.608 172.988 174.600 -0.006 0.000 1.304 138 S CA -0.662 57.533 58.200 -0.007 0.000 1.063 138 S CB 0.634 63.829 63.200 -0.009 0.000 0.848 138 S HN 0.627 nan 8.310 nan 0.000 0.499 139 P HA -0.158 nan 4.420 nan 0.000 0.216 139 P C 1.288 178.582 177.300 -0.010 0.000 1.150 139 P CA 0.998 64.102 63.100 0.006 0.000 0.843 139 P CB -0.013 31.701 31.700 0.022 0.000 0.787 140 E N -0.230 119.967 120.200 -0.006 0.000 2.516 140 E HA -0.138 4.208 4.350 -0.007 0.000 0.199 140 E C 1.073 177.664 176.600 -0.015 0.000 1.069 140 E CA 1.061 57.458 56.400 -0.005 0.000 0.876 140 E CB -0.486 29.213 29.700 -0.002 0.000 0.843 140 E HN 0.185 nan 8.360 nan 0.000 0.530 141 K N 0.582 120.964 120.400 -0.029 0.000 2.355 141 K HA 0.229 4.545 4.320 -0.007 0.000 0.198 141 K C 1.892 178.448 176.600 -0.074 0.000 1.039 141 K CA -0.112 56.149 56.287 -0.042 0.000 1.075 141 K CB 0.428 32.907 32.500 -0.035 0.000 0.870 141 K HN 0.104 nan 8.250 nan 0.000 0.540 142 R N 0.712 121.157 120.500 -0.092 0.000 2.092 142 R HA 0.009 4.345 4.340 -0.007 0.000 0.231 142 R C 2.210 178.369 176.300 -0.233 0.000 1.119 142 R CA 1.249 57.256 56.100 -0.155 0.000 0.970 142 R CB -0.252 29.945 30.300 -0.172 0.000 0.864 142 R HN 0.078 nan 8.270 nan 0.000 0.440 143 A N 1.799 124.482 122.820 -0.228 0.000 1.933 143 A HA -0.195 4.121 4.320 -0.007 0.000 0.218 143 A C 1.376 178.801 177.584 -0.264 0.000 1.175 143 A CA 1.888 53.735 52.037 -0.317 0.000 0.628 143 A CB -0.356 18.427 19.000 -0.363 0.000 0.814 143 A HN 0.221 nan 8.150 nan 0.000 0.444 144 D N -0.620 119.679 120.400 -0.168 0.000 2.097 144 D HA -0.171 4.464 4.640 -0.007 0.000 0.195 144 D C 1.747 177.974 176.300 -0.122 0.000 0.989 144 D CA 1.734 55.658 54.000 -0.125 0.000 0.827 144 D CB -0.526 40.228 40.800 -0.076 0.000 0.966 144 D HN 0.431 nan 8.370 nan 0.000 0.456 145 M N 0.171 119.698 119.600 -0.123 0.000 2.200 145 M HA 0.031 4.507 4.480 -0.007 0.000 0.265 145 M C 1.747 177.966 176.300 -0.134 0.000 1.066 145 M CA 0.860 56.092 55.300 -0.113 0.000 1.127 145 M CB -0.321 32.219 32.600 -0.100 0.000 1.379 145 M HN 0.053 nan 8.290 nan 0.000 0.420 146 L N -0.303 120.814 121.223 -0.176 0.000 2.083 146 L HA -0.129 4.207 4.340 -0.007 0.000 0.209 146 L C 1.972 178.764 176.870 -0.130 0.000 1.083 146 L CA 2.115 56.852 54.840 -0.173 0.000 0.752 146 L CB -1.234 40.663 42.059 -0.270 0.000 0.899 146 L HN 0.382 nan 8.230 nan 0.000 0.433 147 T N -0.542 113.924 114.554 -0.147 0.000 2.720 147 T HA -0.202 4.143 4.350 -0.007 0.000 0.268 147 T C 1.882 176.546 174.700 -0.060 0.000 1.037 147 T CA 1.822 63.855 62.100 -0.112 0.000 1.144 147 T CB -0.123 68.659 68.868 -0.144 0.000 0.864 147 T HN 0.369 nan 8.240 nan 0.000 0.444 148 K N 0.468 120.830 120.400 -0.063 0.000 2.062 148 K HA 0.152 4.468 4.320 -0.007 0.000 0.205 148 K C 2.249 178.821 176.600 -0.047 0.000 1.051 148 K CA 0.881 57.146 56.287 -0.036 0.000 0.941 148 K CB -0.237 32.238 32.500 -0.043 0.000 0.719 148 K HN 0.273 nan 8.250 nan 0.000 0.440 149 I N 1.745 122.259 120.570 -0.094 0.000 2.264 149 I HA -0.308 3.858 4.170 -0.007 0.000 0.248 149 I C 2.232 178.328 176.117 -0.035 0.000 1.111 149 I CA 1.066 62.283 61.300 -0.138 0.000 1.382 149 I CB -0.337 37.503 38.000 -0.266 0.000 1.060 149 I HN 0.227 nan 8.210 nan 0.000 0.418 150 N N 0.795 119.489 118.700 -0.010 0.000 2.104 150 N HA -0.162 4.574 4.740 -0.007 0.000 0.190 150 N C 1.740 177.278 175.510 0.046 0.000 1.024 150 N CA 1.443 54.513 53.050 0.032 0.000 0.853 150 N CB -0.176 38.319 38.487 0.014 0.000 1.008 150 N HN 0.091 nan 8.380 nan 0.000 0.424 151 V N 0.645 120.579 119.914 0.035 0.000 2.343 151 V HA -0.211 3.905 4.120 -0.007 0.000 0.247 151 V C 2.406 178.542 176.094 0.069 0.000 1.051 151 V CA 1.899 64.224 62.300 0.041 0.000 1.036 151 V CB -1.226 30.623 31.823 0.044 0.000 0.654 151 V HN 0.500 nan 8.190 nan 0.000 0.451 152 A N -0.528 122.345 122.820 0.088 0.000 1.902 152 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 152 A C 2.204 179.950 177.584 0.271 0.000 1.181 152 A CA 1.674 53.806 52.037 0.159 0.000 0.623 152 A CB -0.414 18.647 19.000 0.101 0.000 0.818 152 A HN 0.530 nan 8.150 nan 0.000 0.443 153 E N -0.203 120.145 120.200 0.247 0.000 2.106 153 E HA -0.169 4.177 4.350 -0.007 0.000 0.192 153 E C 2.174 178.873 176.600 0.165 0.000 0.984 153 E CA 1.068 57.629 56.400 0.267 0.000 0.806 153 E CB -0.307 29.538 29.700 0.241 0.000 0.750 153 E HN 0.584 nan 8.360 nan 0.000 0.458 154 Q N 0.293 120.149 119.800 0.094 0.000 2.119 154 Q HA -0.050 4.286 4.340 -0.007 0.000 0.201 154 Q C 2.449 178.471 176.000 0.037 0.000 0.972 154 Q CA 0.577 56.397 55.803 0.029 0.000 0.847 154 Q CB -0.544 28.196 28.738 0.003 0.000 0.903 154 Q HN 0.163 nan 8.270 nan 0.000 0.433 155 V N 0.337 120.296 119.914 0.076 0.000 2.358 155 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 155 V C 2.050 178.225 176.094 0.135 0.000 1.047 155 V CA 1.582 63.930 62.300 0.079 0.000 1.035 155 V CB -0.742 31.135 31.823 0.090 0.000 0.658 155 V HN 0.230 nan 8.190 nan 0.000 0.452 156 Y N 2.035 122.334 120.300 -0.001 0.000 2.128 156 Y HA -0.253 4.294 4.550 -0.005 0.000 0.284 156 Y C 2.540 178.403 175.900 -0.061 0.000 1.154 156 Y CA 1.860 59.901 58.100 -0.098 0.000 1.149 156 Y CB -0.559 37.676 38.460 -0.375 0.000 0.976 156 Y HN 0.315 nan 8.280 nan 0.000 0.505 157 N N 0.108 118.797 118.700 -0.020 0.000 2.120 157 N HA -0.178 4.558 4.740 -0.007 0.000 0.188 157 N C 1.931 177.396 175.510 -0.074 0.000 1.024 157 N CA 1.374 54.397 53.050 -0.046 0.000 0.852 157 N CB -0.909 37.551 38.487 -0.046 0.000 1.003 157 N HN 0.395 nan 8.380 nan 0.000 0.424 158 L N 0.981 122.165 121.223 -0.065 0.000 2.012 158 L HA -0.037 4.299 4.340 -0.007 0.000 0.210 158 L C 1.971 178.755 176.870 -0.144 0.000 1.073 158 L CA 1.922 56.706 54.840 -0.093 0.000 0.748 158 L CB -1.142 40.877 42.059 -0.067 0.000 0.891 158 L HN 0.188 nan 8.230 nan 0.000 0.431 159 G N -1.324 107.421 108.800 -0.091 0.000 2.534 159 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.217 159 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.217 159 G C 1.606 176.428 174.900 -0.130 0.000 1.128 159 G CA 0.450 45.509 45.100 -0.069 0.000 0.784 159 G HN 0.437 nan 8.290 nan 0.000 0.542 160 R N 0.387 120.763 120.500 -0.206 0.000 2.317 160 R HA 0.119 4.455 4.340 -0.007 0.000 0.208 160 R C 0.986 177.166 176.300 -0.200 0.000 0.914 160 R CA 0.393 56.352 56.100 -0.235 0.000 1.060 160 R CB 0.099 30.181 30.300 -0.362 0.000 1.015 160 R HN 0.353 nan 8.270 nan 0.000 0.498 161 T N -1.237 113.203 114.554 -0.190 0.000 2.900 161 T HA -0.011 4.335 4.350 -0.007 0.000 0.307 161 T C 1.553 176.143 174.700 -0.183 0.000 1.065 161 T CA -0.085 61.911 62.100 -0.174 0.000 1.105 161 T CB 1.620 70.386 68.868 -0.170 0.000 0.979 161 T HN 0.150 nan 8.240 nan 0.000 0.544 162 S N 2.230 117.837 115.700 -0.156 0.000 2.400 162 S HA -0.149 4.317 4.470 -0.007 0.000 0.232 162 S C 1.874 176.382 174.600 -0.154 0.000 1.025 162 S CA 1.041 59.159 58.200 -0.136 0.000 0.993 162 S CB -0.924 62.208 63.200 -0.113 0.000 0.808 162 S HN 0.718 nan 8.310 nan 0.000 0.478 163 I N 1.224 121.690 120.570 -0.174 0.000 2.202 163 I HA -0.111 4.055 4.170 -0.007 0.000 0.242 163 I C 2.517 178.476 176.117 -0.263 0.000 1.091 163 I CA 1.009 62.200 61.300 -0.183 0.000 1.368 163 I CB -0.435 37.465 38.000 -0.166 0.000 1.058 163 I HN 0.193 nan 8.210 nan 0.000 0.410 164 V N 0.634 120.330 119.914 -0.363 0.000 2.323 164 V HA -0.220 3.896 4.120 -0.007 0.000 0.244 164 V C 2.449 178.105 176.094 -0.730 0.000 1.041 164 V CA 1.595 63.501 62.300 -0.656 0.000 1.025 164 V CB -0.691 30.663 31.823 -0.783 0.000 0.656 164 V HN 0.334 nan 8.190 nan 0.000 0.451 165 K N 0.207 120.364 120.400 -0.405 0.000 2.044 165 K HA -0.196 4.120 4.320 -0.007 0.000 0.210 165 K C 2.437 179.011 176.600 -0.043 0.000 1.049 165 K CA 1.955 58.174 56.287 -0.113 0.000 0.927 165 K CB -0.461 32.008 32.500 -0.053 0.000 0.713 165 K HN 0.388 nan 8.250 nan 0.000 0.443 166 S N 0.766 116.407 115.700 -0.098 0.000 2.368 166 S HA -0.149 4.317 4.470 -0.007 0.000 0.225 166 S C 2.123 176.693 174.600 -0.050 0.000 1.030 166 S CA 1.229 59.395 58.200 -0.057 0.000 0.999 166 S CB -0.239 62.916 63.200 -0.074 0.000 0.844 166 S HN 0.455 nan 8.310 nan 0.000 0.459 167 A N 1.255 123.995 122.820 -0.134 0.000 1.883 167 A HA -0.153 4.163 4.320 -0.007 0.000 0.217 167 A C 1.887 179.488 177.584 0.028 0.000 1.186 167 A CA 1.497 53.466 52.037 -0.113 0.000 0.624 167 A CB -0.909 17.950 19.000 -0.234 0.000 0.822 167 A HN 0.645 nan 8.150 nan 0.000 0.444 168 W N -0.289 120.993 121.300 -0.030 0.000 2.388 168 W HA -0.041 4.615 4.660 -0.006 0.000 0.294 168 W C 2.204 178.710 176.519 -0.022 0.000 1.212 168 W CA 1.278 58.608 57.345 -0.025 0.000 1.271 168 W CB -1.025 28.421 29.460 -0.024 0.000 1.126 168 W HN 0.532 nan 8.180 nan 0.000 0.535 169 E N 1.032 121.357 120.200 0.207 0.000 2.077 169 E HA -0.208 4.138 4.350 -0.007 0.000 0.193 169 E C 2.098 178.742 176.600 0.073 0.000 0.989 169 E CA 1.670 58.137 56.400 0.112 0.000 0.800 169 E CB -0.311 29.430 29.700 0.069 0.000 0.746 169 E HN 0.295 nan 8.360 nan 0.000 0.452 170 R N -0.983 119.553 120.500 0.060 0.000 2.335 170 R HA 0.171 4.507 4.340 -0.007 0.000 0.223 170 R C 0.908 177.234 176.300 0.044 0.000 0.940 170 R CA 0.745 56.868 56.100 0.037 0.000 1.086 170 R CB -0.204 30.105 30.300 0.016 0.000 1.073 170 R HN 0.179 nan 8.270 nan 0.000 0.504 171 G N 1.010 109.854 108.800 0.073 0.000 2.148 171 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.254 171 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.254 171 G C -0.152 174.790 174.900 0.070 0.000 0.981 171 G CA 0.457 45.597 45.100 0.066 0.000 0.670 171 G HN 0.600 nan 8.290 nan 0.000 0.528 172 Q N 0.237 120.086 119.800 0.082 0.000 2.352 172 Q HA 0.419 4.755 4.340 -0.007 0.000 0.260 172 Q C 0.595 176.664 176.000 0.114 0.000 0.976 172 Q CA -0.276 55.565 55.803 0.062 0.000 0.881 172 Q CB 0.400 29.151 28.738 0.022 0.000 1.235 172 Q HN 0.374 nan 8.270 nan 0.000 0.419 173 K N 3.998 124.439 120.400 0.068 0.000 2.312 173 K HA 0.327 4.643 4.320 -0.007 0.000 0.287 173 K C -1.587 175.061 176.600 0.081 0.000 1.062 173 K CA -0.363 55.971 56.287 0.080 0.000 0.934 173 K CB 0.347 32.863 32.500 0.026 0.000 1.027 173 K HN 0.484 nan 8.250 nan 0.000 0.478 174 L N 3.418 124.759 121.223 0.197 0.000 2.588 174 L HA 0.321 4.657 4.340 -0.007 0.000 0.263 174 L C -1.560 175.529 176.870 0.364 0.000 0.935 174 L CA 0.001 54.960 54.840 0.199 0.000 0.891 174 L CB 2.007 44.128 42.059 0.103 0.000 1.318 174 L HN 0.732 nan 8.230 nan 0.000 0.409 175 S N 4.772 120.637 115.700 0.275 0.000 2.536 175 S HA 0.919 5.384 4.470 -0.007 0.000 0.298 175 S C -0.925 173.755 174.600 0.133 0.000 1.083 175 S CA -0.837 57.513 58.200 0.250 0.000 0.995 175 S CB 1.700 65.118 63.200 0.363 0.000 1.058 175 S HN 0.622 nan 8.310 nan 0.000 0.488 176 L N 3.123 124.298 121.223 -0.081 0.000 2.346 176 L HA 0.643 4.979 4.340 -0.007 0.000 0.276 176 L C -0.351 176.253 176.870 -0.445 0.000 1.006 176 L CA -0.780 53.994 54.840 -0.111 0.000 0.817 176 L CB 1.584 43.670 42.059 0.044 0.000 1.272 176 L HN 0.723 nan 8.230 nan 0.000 0.421 177 H N 1.219 120.218 119.070 -0.119 0.000 2.895 177 H HA 0.576 5.128 4.556 -0.008 0.000 0.373 177 H C -0.600 174.457 175.328 -0.451 0.000 1.174 177 H CA -0.827 55.051 56.048 -0.283 0.000 1.144 177 H CB 2.739 32.168 29.762 -0.555 0.000 1.793 177 H HN 0.754 nan 8.280 nan 0.000 0.551 178 G N 1.862 110.524 108.800 -0.230 0.000 2.805 178 G HA2 0.380 4.336 3.960 -0.007 0.000 0.283 178 G HA3 0.380 4.336 3.960 -0.007 0.000 0.283 178 G C -1.520 173.438 174.900 0.095 0.000 1.508 178 G CA -0.443 44.572 45.100 -0.142 0.000 1.042 178 G HN 0.288 nan 8.290 nan 0.000 0.543 179 W N 1.396 122.698 121.300 0.002 0.000 2.820 179 W HA 0.710 5.367 4.660 -0.005 0.000 0.350 179 W C -0.743 175.802 176.519 0.044 0.000 1.116 179 W CA -1.335 56.028 57.345 0.029 0.000 1.146 179 W CB 1.992 31.472 29.460 0.034 0.000 1.433 179 W HN 0.268 nan 8.180 nan 0.000 0.561 180 V N 2.011 122.122 119.914 0.328 0.000 2.487 180 V HA 0.175 4.290 4.120 -0.007 0.000 0.298 180 V C -1.049 175.221 176.094 0.292 0.000 1.028 180 V CA -1.115 61.338 62.300 0.254 0.000 0.860 180 V CB 1.537 33.447 31.823 0.145 0.000 0.991 180 V HN 0.360 nan 8.190 nan 0.000 0.427 181 Y N 4.041 124.476 120.300 0.225 0.000 2.359 181 Y HA 0.372 4.918 4.550 -0.007 0.000 0.334 181 Y C 0.185 176.180 175.900 0.158 0.000 1.058 181 Y CA -0.331 57.896 58.100 0.212 0.000 1.244 181 Y CB 0.845 39.454 38.460 0.248 0.000 1.187 181 Y HN 0.681 nan 8.280 nan 0.000 0.510 182 D N 6.105 126.213 120.400 -0.487 0.000 2.373 182 D HA 0.081 4.717 4.640 -0.007 0.000 0.227 182 D C 1.072 176.927 176.300 -0.741 0.000 1.091 182 D CA -0.062 53.688 54.000 -0.417 0.000 0.840 182 D CB 1.455 42.132 40.800 -0.205 0.000 1.060 182 D HN 0.617 nan 8.370 nan 0.000 0.502 183 V N 2.953 122.587 119.914 -0.466 0.000 2.594 183 V HA -0.159 3.957 4.120 -0.007 0.000 0.253 183 V C 1.301 177.268 176.094 -0.212 0.000 1.069 183 V CA 1.234 63.366 62.300 -0.279 0.000 1.082 183 V CB -0.419 31.407 31.823 0.005 0.000 0.680 183 V HN 0.322 nan 8.190 nan 0.000 0.469 184 N N 1.883 120.463 118.700 -0.199 0.000 2.409 184 N HA -0.052 4.683 4.740 -0.007 0.000 0.179 184 N C 1.122 176.497 175.510 -0.225 0.000 1.032 184 N CA 1.613 54.569 53.050 -0.158 0.000 0.898 184 N CB -0.219 38.202 38.487 -0.111 0.000 0.971 184 N HN 0.957 nan 8.380 nan 0.000 0.441 185 D N -2.787 117.405 120.400 -0.347 0.000 2.520 185 D HA 0.208 4.844 4.640 -0.007 0.000 0.223 185 D C 1.077 176.920 176.300 -0.760 0.000 1.186 185 D CA 0.234 53.895 54.000 -0.565 0.000 0.821 185 D CB -0.298 40.104 40.800 -0.662 0.000 1.072 185 D HN 0.052 nan 8.370 nan 0.000 0.518 186 G N 0.146 108.638 108.800 -0.514 0.000 2.166 186 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.260 186 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.260 186 G C -0.042 174.828 174.900 -0.050 0.000 0.986 186 G CA 0.259 45.202 45.100 -0.262 0.000 0.683 186 G HN 0.431 nan 8.290 nan 0.000 0.527 187 F N -0.065 119.825 119.950 -0.101 0.000 2.394 187 F HA 0.562 5.085 4.527 -0.007 0.000 0.340 187 F C 1.201 177.001 175.800 0.001 0.000 1.105 187 F CA -1.319 56.663 58.000 -0.031 0.000 1.124 187 F CB 0.950 39.913 39.000 -0.063 0.000 1.145 187 F HN -0.142 nan 8.300 nan 0.000 0.505 188 L N 3.895 125.273 121.223 0.259 0.000 2.367 188 L HA 0.284 4.620 4.340 -0.007 0.000 0.275 188 L C -0.493 176.371 176.870 -0.009 0.000 1.129 188 L CA -0.480 54.455 54.840 0.158 0.000 0.839 188 L CB 0.756 42.835 42.059 0.034 0.000 1.133 188 L HN 0.321 nan 8.230 nan 0.000 0.453 189 V N 2.296 122.237 119.914 0.044 0.000 2.378 189 V HA 0.176 4.292 4.120 -0.007 0.000 0.288 189 V C -0.174 175.944 176.094 0.040 0.000 1.016 189 V CA -0.763 61.540 62.300 0.004 0.000 0.840 189 V CB 1.676 33.526 31.823 0.046 0.000 0.994 189 V HN 0.618 nan 8.190 nan 0.000 0.431 190 D N 3.856 124.234 120.400 -0.037 0.000 2.390 190 D HA 0.119 4.754 4.640 -0.007 0.000 0.249 190 D C 0.830 177.229 176.300 0.165 0.000 1.144 190 D CA 0.044 54.130 54.000 0.143 0.000 0.880 190 D CB 1.498 42.340 40.800 0.070 0.000 1.182 190 D HN 0.421 nan 8.370 nan 0.000 0.451 191 Q N 2.522 122.459 119.800 0.228 0.000 2.425 191 Q HA 0.180 4.515 4.340 -0.007 0.000 0.204 191 Q C 1.360 177.417 176.000 0.096 0.000 0.933 191 Q CA 0.728 56.607 55.803 0.126 0.000 0.939 191 Q CB 0.767 29.572 28.738 0.112 0.000 1.044 191 Q HN 0.839 nan 8.270 nan 0.000 0.513 192 G N -0.130 108.752 108.800 0.137 0.000 2.195 192 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.224 192 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.224 192 G C 0.101 175.058 174.900 0.096 0.000 0.990 192 G CA 0.118 45.277 45.100 0.098 0.000 0.639 192 G HN 0.192 nan 8.290 nan 0.000 0.514 193 V N 2.606 122.588 119.914 0.113 0.000 2.389 193 V HA 0.730 4.846 4.120 -0.007 0.000 0.264 193 V C 0.387 176.542 176.094 0.102 0.000 1.049 193 V CA 0.064 62.434 62.300 0.116 0.000 0.932 193 V CB 1.433 33.349 31.823 0.156 0.000 1.011 193 V HN 0.403 nan 8.190 nan 0.000 0.475 194 M N 5.271 124.915 119.600 0.074 0.000 2.183 194 M HA 0.701 5.177 4.480 -0.007 0.000 0.277 194 M C -0.972 175.322 176.300 -0.010 0.000 0.995 194 M CA -0.400 54.903 55.300 0.004 0.000 0.969 194 M CB 1.733 34.382 32.600 0.081 0.000 1.659 194 M HN 0.673 nan 8.290 nan 0.000 0.462 195 A N 3.122 125.923 122.820 -0.031 0.000 2.356 195 A HA 0.766 5.081 4.320 -0.007 0.000 0.310 195 A C 0.368 177.949 177.584 -0.005 0.000 1.075 195 A CA -0.302 51.736 52.037 0.002 0.000 0.746 195 A CB 0.782 19.881 19.000 0.165 0.000 1.221 195 A HN 0.860 nan 8.150 nan 0.000 0.443 196 T N -1.930 112.495 114.554 -0.215 0.000 3.091 196 T HA 0.496 4.842 4.350 -0.007 0.000 0.277 196 T C 0.268 174.371 174.700 -0.994 0.000 0.996 196 T CA 0.508 62.449 62.100 -0.266 0.000 0.897 196 T CB -0.787 68.006 68.868 -0.125 0.000 1.109 196 T HN 1.840 nan 8.240 nan 0.000 0.534 197 S N -0.492 114.281 115.700 -1.544 0.000 2.627 197 S HA 0.557 5.023 4.470 -0.007 0.000 0.268 197 S C 0.130 173.981 174.600 -1.250 0.000 1.130 197 S CA -0.948 56.266 58.200 -1.644 0.000 0.819 197 S CB 1.899 64.683 63.200 -0.693 0.000 1.100 197 S HN 0.019 nan 8.310 nan 0.000 0.465 198 R N 0.938 121.061 120.500 -0.628 0.000 2.092 198 R HA 0.088 4.424 4.340 -0.007 0.000 0.231 198 R C 2.039 178.285 176.300 -0.090 0.000 1.119 198 R CA 2.175 58.202 56.100 -0.122 0.000 0.970 198 R CB -0.629 29.717 30.300 0.076 0.000 0.864 198 R HN 0.851 nan 8.270 nan 0.000 0.440 199 E N -0.925 119.194 120.200 -0.136 0.000 2.072 199 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 199 E C 1.340 177.898 176.600 -0.069 0.000 0.985 199 E CA 1.819 58.174 56.400 -0.075 0.000 0.801 199 E CB -0.004 29.647 29.700 -0.081 0.000 0.750 199 E HN 0.550 nan 8.360 nan 0.000 0.452 200 T N -0.366 114.103 114.554 -0.142 0.000 2.915 200 T HA -0.142 4.203 4.350 -0.007 0.000 0.269 200 T C 1.895 176.581 174.700 -0.022 0.000 1.071 200 T CA 0.849 62.892 62.100 -0.094 0.000 1.132 200 T CB -0.260 68.525 68.868 -0.139 0.000 0.878 200 T HN 0.112 nan 8.240 nan 0.000 0.479 201 L N 1.364 122.577 121.223 -0.017 0.000 1.994 201 L HA -0.038 4.298 4.340 -0.007 0.000 0.208 201 L C 2.649 179.649 176.870 0.217 0.000 1.071 201 L CA 1.875 56.802 54.840 0.145 0.000 0.745 201 L CB -0.652 41.542 42.059 0.225 0.000 0.892 201 L HN 0.077 nan 8.230 nan 0.000 0.431 202 E N -0.040 120.273 120.200 0.189 0.000 2.038 202 E HA -0.235 4.111 4.350 -0.007 0.000 0.195 202 E C 2.361 179.047 176.600 0.143 0.000 1.000 202 E CA 1.989 58.514 56.400 0.208 0.000 0.803 202 E CB -0.412 29.379 29.700 0.151 0.000 0.750 202 E HN 0.593 nan 8.360 nan 0.000 0.448 203 I N 1.323 121.942 120.570 0.082 0.000 2.179 203 I HA -0.263 3.903 4.170 -0.007 0.000 0.242 203 I C 2.647 178.790 176.117 0.043 0.000 1.088 203 I CA 1.554 62.882 61.300 0.046 0.000 1.357 203 I CB -0.395 37.616 38.000 0.019 0.000 1.051 203 I HN 0.094 nan 8.210 nan 0.000 0.409 204 S N 0.022 115.759 115.700 0.061 0.000 2.436 204 S HA -0.218 4.248 4.470 -0.007 0.000 0.228 204 S C 2.114 176.749 174.600 0.060 0.000 1.014 204 S CA 0.481 58.713 58.200 0.052 0.000 0.950 204 S CB -0.751 62.485 63.200 0.059 0.000 0.784 204 S HN 0.518 nan 8.310 nan 0.000 0.504 205 Y N 2.887 123.168 120.300 -0.031 0.000 2.089 205 Y HA -0.051 4.496 4.550 -0.006 0.000 0.282 205 Y C 2.514 178.343 175.900 -0.118 0.000 1.139 205 Y CA 1.814 59.847 58.100 -0.111 0.000 1.123 205 Y CB -0.474 37.798 38.460 -0.312 0.000 0.980 205 Y HN 0.139 nan 8.280 nan 0.000 0.493 206 R N 0.063 120.464 120.500 -0.165 0.000 2.083 206 R HA -0.204 4.131 4.340 -0.007 0.000 0.237 206 R C 1.937 178.126 176.300 -0.184 0.000 1.137 206 R CA 1.613 57.588 56.100 -0.208 0.000 0.951 206 R CB -0.569 29.707 30.300 -0.039 0.000 0.851 206 R HN 0.396 nan 8.270 nan 0.000 0.434 207 N N 0.746 119.384 118.700 -0.103 0.000 2.069 207 N HA -0.167 4.569 4.740 -0.007 0.000 0.191 207 N C 1.685 177.134 175.510 -0.101 0.000 1.031 207 N CA 1.711 54.715 53.050 -0.076 0.000 0.852 207 N CB -0.491 37.976 38.487 -0.033 0.000 1.018 207 N HN 0.254 nan 8.380 nan 0.000 0.423 208 A N 1.213 123.957 122.820 -0.126 0.000 1.877 208 A HA -0.092 4.224 4.320 -0.007 0.000 0.216 208 A C 2.088 179.564 177.584 -0.179 0.000 1.186 208 A CA 1.016 52.981 52.037 -0.121 0.000 0.620 208 A CB -0.494 18.452 19.000 -0.089 0.000 0.822 208 A HN 0.126 nan 8.150 nan 0.000 0.443 209 I N 0.135 120.517 120.570 -0.313 0.000 2.226 209 I HA -0.235 3.930 4.170 -0.007 0.000 0.245 209 I C 2.952 178.973 176.117 -0.160 0.000 1.100 209 I CA 1.377 62.506 61.300 -0.286 0.000 1.374 209 I CB -1.719 36.044 38.000 -0.396 0.000 1.057 209 I HN 0.363 nan 8.210 nan 0.000 0.413 210 A N 0.820 123.556 122.820 -0.140 0.000 1.908 210 A HA -0.271 4.044 4.320 -0.007 0.000 0.218 210 A C 2.470 180.017 177.584 -0.062 0.000 1.181 210 A CA 2.204 54.193 52.037 -0.081 0.000 0.627 210 A CB -0.588 18.370 19.000 -0.069 0.000 0.818 210 A HN 0.325 nan 8.150 nan 0.000 0.445 211 R N -0.379 120.080 120.500 -0.067 0.000 2.075 211 R HA 0.008 4.343 4.340 -0.007 0.000 0.232 211 R C 1.783 178.052 176.300 -0.051 0.000 1.126 211 R CA 1.288 57.359 56.100 -0.049 0.000 0.963 211 R CB -0.619 29.656 30.300 -0.041 0.000 0.858 211 R HN 0.379 nan 8.270 nan 0.000 0.435 212 L N 0.566 121.747 121.223 -0.070 0.000 2.275 212 L HA -0.007 4.329 4.340 -0.007 0.000 0.215 212 L C 1.645 178.478 176.870 -0.062 0.000 1.119 212 L CA 1.530 56.326 54.840 -0.072 0.000 0.790 212 L CB -0.932 41.063 42.059 -0.105 0.000 0.919 212 L HN 0.218 nan 8.230 nan 0.000 0.443 213 S N -0.577 115.092 115.700 -0.053 0.000 2.562 213 S HA 0.141 4.607 4.470 -0.007 0.000 0.221 213 S C 1.023 175.613 174.600 -0.018 0.000 0.975 213 S CA -0.108 58.077 58.200 -0.026 0.000 0.918 213 S CB -0.060 63.135 63.200 -0.007 0.000 0.772 213 S HN 0.241 nan 8.310 nan 0.000 0.531 214 I N 3.094 123.650 120.570 -0.023 0.000 2.389 214 I HA 0.114 4.280 4.170 -0.007 0.000 0.295 214 I C -0.307 175.798 176.117 -0.020 0.000 1.117 214 I CA 0.026 61.315 61.300 -0.018 0.000 1.317 214 I CB 0.090 38.079 38.000 -0.018 0.000 1.431 214 I HN 0.034 nan 8.210 nan 0.000 0.521 215 L N 5.615 126.828 121.223 -0.018 0.000 2.357 215 L HA 0.332 4.668 4.340 -0.007 0.000 0.273 215 L C 0.339 177.199 176.870 -0.017 0.000 1.080 215 L CA -0.814 54.014 54.840 -0.020 0.000 0.803 215 L CB 0.616 42.662 42.059 -0.022 0.000 1.174 215 L HN 0.475 nan 8.230 nan 0.000 0.443 216 D N 1.617 122.006 120.400 -0.018 0.000 2.382 216 D HA -0.025 4.611 4.640 -0.007 0.000 0.240 216 D C 0.201 176.493 176.300 -0.014 0.000 1.146 216 D CA 0.039 54.030 54.000 -0.015 0.000 0.897 216 D CB 0.790 41.581 40.800 -0.015 0.000 1.197 216 D HN 0.498 nan 8.370 nan 0.000 0.432 217 E N 1.207 121.400 120.200 -0.011 0.000 2.981 217 E HA -0.136 4.210 4.350 -0.007 0.000 0.279 217 E C 0.150 176.744 176.600 -0.011 0.000 1.082 217 E CA 0.438 56.832 56.400 -0.010 0.000 1.125 217 E CB -0.525 29.170 29.700 -0.008 0.000 1.037 217 E HN 0.404 nan 8.360 nan 0.000 0.450 218 E N 0.899 121.091 120.200 -0.013 0.000 4.120 218 E HA 0.148 4.494 4.350 -0.007 0.000 0.202 218 E C -0.584 176.007 176.600 -0.015 0.000 1.067 218 E CA -0.599 55.793 56.400 -0.013 0.000 1.424 218 E CB 0.234 29.926 29.700 -0.014 0.000 1.164 218 E HN 0.011 nan 8.360 nan 0.000 0.439 219 N N 2.390 121.081 118.700 -0.016 0.000 2.515 219 N HA 0.410 5.146 4.740 -0.007 0.000 0.279 219 N C 0.944 176.442 175.510 -0.019 0.000 1.164 219 N CA -0.172 52.865 53.050 -0.020 0.000 0.982 219 N CB 1.125 39.600 38.487 -0.020 0.000 1.170 219 N HN 0.568 nan 8.380 nan 0.000 0.474 220 I N 0.000 120.554 120.570 -0.026 0.000 2.984 220 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 220 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 220 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494