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 1qua_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPQTSIELF LIVDHSMYAK YNSNSSKITT TLKARVNIMN AIYSSLNLVI DATA SEQUENCE TLSGIEMWSA ADLITVQSSS RNTLKLFASW RETDLLKRTS NDNAQLLTAT DATA SEQUENCE NFNGNTVGLA YLKTMcNSKY SVGLIQDHSA IPLLMAVTMA HELGHNLGMN DATA SEQUENCE HDGAGcSCAT CIMAPVLSSG PAKSFSDcSK HDYQSFLTIH KPQcLLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.377 177.300 0.129 0.000 1.155 2 P CA 0.000 63.231 63.100 0.218 0.000 0.800 2 P CB 0.000 31.773 31.700 0.121 0.000 0.726 3 A N 0.506 123.393 122.820 0.113 0.000 1.757 3 A HA 0.461 4.777 4.320 -0.007 0.000 0.205 3 A C -2.205 175.415 177.584 0.059 0.000 1.791 3 A CA 0.132 52.208 52.037 0.066 0.000 1.282 3 A CB -0.718 18.300 19.000 0.030 0.000 1.297 3 A HN 0.208 nan 8.150 nan 0.000 0.422 4 P HA 0.223 nan 4.420 nan 0.000 0.271 4 P C -0.577 176.765 177.300 0.069 0.000 1.220 4 P CA 0.037 63.161 63.100 0.040 0.000 0.768 4 P CB 0.441 32.148 31.700 0.012 0.000 0.848 5 Q N 2.482 122.315 119.800 0.054 0.000 2.244 5 Q HA 0.150 4.486 4.340 -0.007 0.000 0.276 5 Q C -0.016 176.021 176.000 0.061 0.000 1.122 5 Q CA 0.262 56.100 55.803 0.059 0.000 0.920 5 Q CB 0.002 28.765 28.738 0.042 0.000 1.186 5 Q HN 0.563 nan 8.270 nan 0.000 0.393 6 T N -0.097 114.505 114.554 0.080 0.000 2.905 6 T HA 0.723 5.069 4.350 -0.007 0.000 0.283 6 T C -0.482 174.252 174.700 0.056 0.000 1.031 6 T CA -0.890 61.257 62.100 0.078 0.000 1.002 6 T CB 1.962 70.905 68.868 0.125 0.000 1.200 6 T HN 0.340 nan 8.240 nan 0.000 0.560 7 S N -0.052 115.676 115.700 0.047 0.000 2.562 7 S HA 0.578 5.044 4.470 -0.007 0.000 0.274 7 S C -1.763 172.850 174.600 0.022 0.000 1.160 7 S CA -0.861 57.355 58.200 0.026 0.000 0.933 7 S CB 0.686 63.903 63.200 0.028 0.000 1.100 7 S HN 0.673 nan 8.310 nan 0.000 0.468 8 I N 3.616 124.183 120.570 -0.004 0.000 2.382 8 I HA 0.380 4.546 4.170 -0.007 0.000 0.286 8 I C -0.115 176.011 176.117 0.015 0.000 1.002 8 I CA -0.468 60.830 61.300 -0.002 0.000 1.135 8 I CB 1.504 39.467 38.000 -0.062 0.000 1.288 8 I HN 0.715 nan 8.210 nan 0.000 0.448 9 E N 5.302 125.527 120.200 0.043 0.000 2.001 9 E HA 0.277 4.623 4.350 -0.007 0.000 0.279 9 E C -0.678 175.979 176.600 0.095 0.000 1.045 9 E CA -0.537 55.901 56.400 0.064 0.000 0.833 9 E CB 1.300 31.042 29.700 0.069 0.000 1.077 9 E HN 0.297 nan 8.360 nan 0.000 0.397 10 L N 4.411 125.686 121.223 0.086 0.000 2.292 10 L HA 0.425 4.761 4.340 -0.007 0.000 0.284 10 L C -1.295 175.667 176.870 0.155 0.000 1.065 10 L CA -0.240 54.664 54.840 0.107 0.000 0.806 10 L CB 0.345 42.431 42.059 0.045 0.000 1.175 10 L HN 0.344 nan 8.230 nan 0.000 0.431 11 F N 5.570 125.567 119.950 0.078 0.000 2.458 11 F HA 0.600 5.124 4.527 -0.005 0.000 0.336 11 F C -0.989 174.877 175.800 0.109 0.000 1.114 11 F CA -0.705 57.350 58.000 0.092 0.000 0.987 11 F CB 1.151 40.219 39.000 0.114 0.000 1.130 11 F HN 0.295 nan 8.300 nan 0.000 0.458 12 L N 6.668 127.461 121.223 -0.717 0.000 2.317 12 L HA 0.540 4.876 4.340 -0.007 0.000 0.281 12 L C -0.839 175.781 176.870 -0.417 0.000 1.024 12 L CA -0.927 53.684 54.840 -0.383 0.000 0.810 12 L CB 1.730 43.604 42.059 -0.308 0.000 1.240 12 L HN 0.396 nan 8.230 nan 0.000 0.427 13 I N 3.477 123.934 120.570 -0.189 0.000 2.418 13 I HA 0.354 4.519 4.170 -0.007 0.000 0.287 13 I C -0.248 175.596 176.117 -0.454 0.000 1.008 13 I CA -0.571 60.578 61.300 -0.252 0.000 1.104 13 I CB 2.038 39.964 38.000 -0.123 0.000 1.264 13 I HN 0.188 nan 8.210 nan 0.000 0.438 14 V N 5.854 125.478 119.914 -0.484 0.000 2.394 14 V HA 0.224 4.340 4.120 -0.007 0.000 0.282 14 V C 0.177 175.967 176.094 -0.506 0.000 1.031 14 V CA -0.648 61.415 62.300 -0.394 0.000 0.881 14 V CB 1.695 33.380 31.823 -0.230 0.000 0.982 14 V HN 0.803 nan 8.190 nan 0.000 0.451 15 D N 2.848 123.017 120.400 -0.384 0.000 2.433 15 D HA 0.025 4.660 4.640 -0.007 0.000 0.255 15 D C 1.187 177.521 176.300 0.056 0.000 1.226 15 D CA -0.293 53.588 54.000 -0.198 0.000 1.015 15 D CB 0.482 41.240 40.800 -0.070 0.000 1.091 15 D HN 0.548 nan 8.370 nan 0.000 0.527 16 H N -0.521 118.636 119.070 0.146 0.000 2.421 16 H HA -0.137 4.412 4.556 -0.012 0.000 0.298 16 H C 1.824 177.248 175.328 0.160 0.000 1.087 16 H CA 1.958 58.104 56.048 0.163 0.000 1.330 16 H CB 0.307 30.163 29.762 0.156 0.000 1.388 16 H HN 0.513 nan 8.280 nan 0.000 0.526 17 S N -0.036 115.730 115.700 0.109 0.000 2.387 17 S HA -0.155 4.311 4.470 -0.007 0.000 0.226 17 S C 2.293 176.903 174.600 0.017 0.000 1.026 17 S CA 1.125 59.355 58.200 0.049 0.000 0.972 17 S CB -0.471 62.759 63.200 0.050 0.000 0.814 17 S HN 0.429 nan 8.310 nan 0.000 0.477 18 M N -0.392 119.220 119.600 0.020 0.000 2.394 18 M HA 0.061 4.537 4.480 -0.007 0.000 0.264 18 M C 1.916 178.272 176.300 0.094 0.000 1.073 18 M CA 1.052 56.383 55.300 0.052 0.000 1.111 18 M CB -0.194 32.391 32.600 -0.026 0.000 1.401 18 M HN 0.420 nan 8.290 nan 0.000 0.448 19 Y N 0.555 120.792 120.300 -0.105 0.000 2.163 19 Y HA -0.102 4.432 4.550 -0.027 0.000 0.288 19 Y C 2.281 178.125 175.900 -0.093 0.000 1.136 19 Y CA 1.888 59.913 58.100 -0.124 0.000 1.147 19 Y CB -0.557 37.785 38.460 -0.196 0.000 0.987 19 Y HN 0.275 nan 8.280 nan 0.000 0.509 20 A N 0.188 122.947 122.820 -0.101 0.000 1.969 20 A HA -0.187 4.128 4.320 -0.007 0.000 0.218 20 A C 2.280 179.814 177.584 -0.084 0.000 1.169 20 A CA 1.707 53.670 52.037 -0.124 0.000 0.635 20 A CB -0.731 18.212 19.000 -0.094 0.000 0.810 20 A HN 0.500 nan 8.150 nan 0.000 0.445 21 K N -1.576 118.808 120.400 -0.028 0.000 2.148 21 K HA -0.136 4.180 4.320 -0.007 0.000 0.204 21 K C 0.292 176.790 176.600 -0.170 0.000 1.050 21 K CA 1.168 57.413 56.287 -0.071 0.000 0.942 21 K CB -0.190 32.293 32.500 -0.029 0.000 0.724 21 K HN 0.524 nan 8.250 nan 0.000 0.446 22 Y N 1.511 121.709 120.300 -0.169 0.000 2.645 22 Y HA 0.210 4.774 4.550 0.024 0.000 0.307 22 Y C -0.153 175.620 175.900 -0.211 0.000 1.151 22 Y CA -0.461 57.535 58.100 -0.173 0.000 1.291 22 Y CB -0.097 38.261 38.460 -0.170 0.000 1.135 22 Y HN 0.121 nan 8.280 nan 0.000 0.523 23 N N -0.203 118.424 118.700 -0.121 0.000 2.754 23 N HA -0.227 4.509 4.740 -0.007 0.000 0.248 23 N C -0.042 175.336 175.510 -0.219 0.000 1.093 23 N CA 1.157 54.123 53.050 -0.140 0.000 0.699 23 N CB -1.514 36.912 38.487 -0.102 0.000 1.016 23 N HN 0.309 nan 8.380 nan 0.000 0.552 24 S N -1.224 114.216 115.700 -0.432 0.000 3.614 24 S HA -0.240 4.225 4.470 -0.007 0.000 0.360 24 S C -0.052 174.155 174.600 -0.655 0.000 1.023 24 S CA 0.761 58.432 58.200 -0.881 0.000 1.114 24 S CB -1.015 61.977 63.200 -0.347 0.000 0.907 24 S HN 0.655 nan 8.310 nan 0.000 0.470 25 N N 0.245 118.656 118.700 -0.481 0.000 2.524 25 N HA 0.321 5.057 4.740 -0.007 0.000 0.261 25 N C 0.705 176.135 175.510 -0.133 0.000 0.998 25 N CA -0.184 52.746 53.050 -0.200 0.000 0.915 25 N CB 1.391 39.820 38.487 -0.098 0.000 1.187 25 N HN 0.171 nan 8.380 nan 0.000 0.507 26 S N 1.383 117.074 115.700 -0.014 0.000 2.399 26 S HA -0.108 4.358 4.470 -0.007 0.000 0.231 26 S C 1.776 176.374 174.600 -0.004 0.000 1.022 26 S CA 1.017 59.251 58.200 0.058 0.000 0.983 26 S CB 0.111 63.386 63.200 0.125 0.000 0.803 26 S HN 0.566 nan 8.310 nan 0.000 0.480 27 S N 1.678 117.373 115.700 -0.009 0.000 2.368 27 S HA -0.018 4.448 4.470 -0.007 0.000 0.224 27 S C 1.836 176.417 174.600 -0.032 0.000 1.029 27 S CA 0.876 59.066 58.200 -0.016 0.000 0.988 27 S CB -0.169 63.028 63.200 -0.006 0.000 0.838 27 S HN 0.471 nan 8.310 nan 0.000 0.462 28 K N 0.905 121.288 120.400 -0.028 0.000 2.032 28 K HA -0.023 4.293 4.320 -0.007 0.000 0.209 28 K C 1.973 178.514 176.600 -0.098 0.000 1.048 28 K CA 1.329 57.611 56.287 -0.007 0.000 0.927 28 K CB -0.379 32.171 32.500 0.084 0.000 0.712 28 K HN 0.301 nan 8.250 nan 0.000 0.441 29 I N 0.710 121.162 120.570 -0.197 0.000 2.226 29 I HA -0.274 3.892 4.170 -0.007 0.000 0.245 29 I C 2.239 178.225 176.117 -0.219 0.000 1.100 29 I CA 1.293 62.380 61.300 -0.356 0.000 1.374 29 I CB -0.414 37.397 38.000 -0.316 0.000 1.057 29 I HN 0.177 nan 8.210 nan 0.000 0.413 30 T N -0.766 113.713 114.554 -0.126 0.000 2.674 30 T HA -0.231 4.115 4.350 -0.007 0.000 0.265 30 T C 2.018 176.667 174.700 -0.084 0.000 1.039 30 T CA 2.174 64.217 62.100 -0.094 0.000 1.150 30 T CB -0.450 68.385 68.868 -0.053 0.000 0.864 30 T HN 0.391 nan 8.240 nan 0.000 0.427 31 T N 1.044 115.559 114.554 -0.066 0.000 2.788 31 T HA -0.143 4.203 4.350 -0.007 0.000 0.268 31 T C 2.092 176.757 174.700 -0.057 0.000 1.044 31 T CA 1.982 64.053 62.100 -0.048 0.000 1.139 31 T CB -0.833 68.018 68.868 -0.028 0.000 0.867 31 T HN 0.400 nan 8.240 nan 0.000 0.454 32 T N 2.688 117.194 114.554 -0.080 0.000 2.652 32 T HA -0.061 4.285 4.350 -0.007 0.000 0.267 32 T C 1.800 176.444 174.700 -0.094 0.000 1.039 32 T CA 1.232 63.285 62.100 -0.078 0.000 1.153 32 T CB -0.444 68.345 68.868 -0.131 0.000 0.863 32 T HN 0.162 nan 8.240 nan 0.000 0.428 33 L N 1.155 122.299 121.223 -0.132 0.000 2.131 33 L HA -0.003 4.333 4.340 -0.007 0.000 0.210 33 L C 2.283 179.105 176.870 -0.081 0.000 1.092 33 L CA 1.614 56.382 54.840 -0.119 0.000 0.759 33 L CB -0.902 41.068 42.059 -0.150 0.000 0.903 33 L HN 0.279 nan 8.230 nan 0.000 0.435 34 K N -0.944 119.415 120.400 -0.068 0.000 2.097 34 K HA -0.067 4.248 4.320 -0.007 0.000 0.205 34 K C 2.130 178.711 176.600 -0.032 0.000 1.050 34 K CA 1.167 57.426 56.287 -0.045 0.000 0.938 34 K CB -0.166 32.312 32.500 -0.037 0.000 0.718 34 K HN 0.277 nan 8.250 nan 0.000 0.442 35 A N 1.926 124.727 122.820 -0.033 0.000 1.877 35 A HA -0.200 4.116 4.320 -0.007 0.000 0.216 35 A C 2.096 179.667 177.584 -0.022 0.000 1.186 35 A CA 1.427 53.450 52.037 -0.024 0.000 0.620 35 A CB -0.441 18.545 19.000 -0.024 0.000 0.822 35 A HN 0.216 nan 8.150 nan 0.000 0.443 36 R N -0.805 119.677 120.500 -0.030 0.000 2.081 36 R HA -0.082 4.253 4.340 -0.007 0.000 0.235 36 R C 1.994 178.289 176.300 -0.008 0.000 1.131 36 R CA 1.449 57.533 56.100 -0.025 0.000 0.960 36 R CB -0.657 29.619 30.300 -0.040 0.000 0.856 36 R HN 0.370 nan 8.270 nan 0.000 0.436 37 V N 1.889 121.796 119.914 -0.013 0.000 2.407 37 V HA -0.225 3.891 4.120 -0.007 0.000 0.248 37 V C 1.671 177.776 176.094 0.018 0.000 1.055 37 V CA 1.658 63.961 62.300 0.004 0.000 1.049 37 V CB -0.527 31.288 31.823 -0.013 0.000 0.662 37 V HN 0.332 nan 8.190 nan 0.000 0.455 38 N N 0.194 118.898 118.700 0.007 0.000 2.166 38 N HA -0.066 4.669 4.740 -0.007 0.000 0.186 38 N C 1.684 177.206 175.510 0.020 0.000 1.019 38 N CA 1.420 54.477 53.050 0.013 0.000 0.856 38 N CB -0.289 38.200 38.487 0.004 0.000 0.993 38 N HN 0.451 nan 8.380 nan 0.000 0.426 39 I N 0.415 120.992 120.570 0.012 0.000 2.315 39 I HA -0.186 3.980 4.170 -0.007 0.000 0.248 39 I C 2.181 178.314 176.117 0.027 0.000 1.117 39 I CA 0.715 62.020 61.300 0.007 0.000 1.404 39 I CB -0.161 37.834 38.000 -0.009 0.000 1.071 39 I HN 0.095 nan 8.210 nan 0.000 0.419 40 M N 0.508 120.143 119.600 0.058 0.000 2.108 40 M HA -0.224 4.252 4.480 -0.007 0.000 0.261 40 M C 2.019 178.437 176.300 0.197 0.000 1.066 40 M CA 1.881 57.263 55.300 0.136 0.000 1.107 40 M CB -0.647 32.052 32.600 0.166 0.000 1.356 40 M HN 0.280 nan 8.290 nan 0.000 0.406 41 N N 1.010 119.791 118.700 0.136 0.000 2.104 41 N HA -0.140 4.596 4.740 -0.007 0.000 0.190 41 N C 1.670 177.253 175.510 0.122 0.000 1.024 41 N CA 1.866 54.997 53.050 0.134 0.000 0.853 41 N CB -0.663 37.870 38.487 0.076 0.000 1.008 41 N HN 0.369 nan 8.380 nan 0.000 0.424 42 A N 0.912 123.773 122.820 0.068 0.000 1.902 42 A HA -0.058 4.258 4.320 -0.007 0.000 0.217 42 A C 2.292 179.887 177.584 0.018 0.000 1.181 42 A CA 0.958 53.017 52.037 0.036 0.000 0.623 42 A CB -0.712 18.294 19.000 0.009 0.000 0.818 42 A HN 0.242 nan 8.150 nan 0.000 0.443 43 I N -2.203 118.360 120.570 -0.013 0.000 2.226 43 I HA -0.269 3.897 4.170 -0.007 0.000 0.245 43 I C 2.114 178.169 176.117 -0.103 0.000 1.100 43 I CA 1.434 62.656 61.300 -0.131 0.000 1.374 43 I CB -0.324 37.531 38.000 -0.242 0.000 1.057 43 I HN 0.383 nan 8.210 nan 0.000 0.413 44 Y N 0.499 120.866 120.300 0.112 0.000 2.544 44 Y HA -0.089 4.457 4.550 -0.007 0.000 0.286 44 Y C 2.782 178.715 175.900 0.054 0.000 1.141 44 Y CA 0.822 58.985 58.100 0.106 0.000 1.299 44 Y CB -0.348 38.146 38.460 0.056 0.000 1.030 44 Y HN 0.207 nan 8.280 nan 0.000 0.543 45 S N -1.713 114.086 115.700 0.165 0.000 2.474 45 S HA -0.150 4.316 4.470 -0.007 0.000 0.235 45 S C 1.895 176.549 174.600 0.091 0.000 0.997 45 S CA 1.284 59.552 58.200 0.113 0.000 0.949 45 S CB -0.511 62.737 63.200 0.080 0.000 0.766 45 S HN 0.299 nan 8.310 nan 0.000 0.517 46 S N 1.784 117.535 115.700 0.086 0.000 2.414 46 S HA 0.208 4.674 4.470 -0.007 0.000 0.227 46 S C 1.470 176.116 174.600 0.076 0.000 1.022 46 S CA 0.412 58.656 58.200 0.072 0.000 0.958 46 S CB -0.278 62.965 63.200 0.070 0.000 0.797 46 S HN 0.342 nan 8.310 nan 0.000 0.493 47 L N 1.885 123.154 121.223 0.076 0.000 2.552 47 L HA 0.198 4.534 4.340 -0.007 0.000 0.227 47 L C 0.804 177.749 176.870 0.125 0.000 1.146 47 L CA 0.734 55.609 54.840 0.058 0.000 0.858 47 L CB -1.665 40.330 42.059 -0.107 0.000 0.969 47 L HN 0.321 nan 8.230 nan 0.000 0.451 48 N N 0.061 118.827 118.700 0.110 0.000 2.776 48 N HA -0.252 4.484 4.740 -0.007 0.000 0.249 48 N C -0.288 175.287 175.510 0.108 0.000 1.111 48 N CA 0.473 53.584 53.050 0.102 0.000 0.711 48 N CB -1.328 37.216 38.487 0.095 0.000 1.065 48 N HN 0.340 nan 8.380 nan 0.000 0.556 49 L N 0.226 121.517 121.223 0.113 0.000 2.305 49 L HA 0.594 4.930 4.340 -0.007 0.000 0.284 49 L C -0.282 176.622 176.870 0.056 0.000 1.013 49 L CA -0.792 54.094 54.840 0.076 0.000 0.819 49 L CB 1.367 43.441 42.059 0.025 0.000 1.227 49 L HN -0.072 nan 8.230 nan 0.000 0.417 50 V N 5.786 125.720 119.914 0.033 0.000 2.465 50 V HA 0.377 4.493 4.120 -0.007 0.000 0.279 50 V C 0.300 176.388 176.094 -0.009 0.000 1.045 50 V CA -0.541 61.775 62.300 0.027 0.000 0.938 50 V CB 1.249 33.091 31.823 0.032 0.000 0.986 50 V HN 0.492 nan 8.190 nan 0.000 0.467 51 I N 4.559 125.126 120.570 -0.005 0.000 2.377 51 I HA 0.498 4.664 4.170 -0.007 0.000 0.293 51 I C 0.344 176.465 176.117 0.007 0.000 0.987 51 I CA 0.073 61.358 61.300 -0.024 0.000 1.185 51 I CB 1.861 39.845 38.000 -0.027 0.000 1.341 51 I HN 0.844 nan 8.210 nan 0.000 0.455 52 T N 4.322 118.884 114.554 0.012 0.000 2.876 52 T HA 0.575 4.920 4.350 -0.007 0.000 0.289 52 T C -0.750 173.969 174.700 0.032 0.000 1.014 52 T CA -0.741 61.374 62.100 0.024 0.000 0.986 52 T CB 1.970 70.857 68.868 0.032 0.000 1.021 52 T HN 0.216 nan 8.240 nan 0.000 0.458 53 L N 4.040 125.279 121.223 0.027 0.000 2.278 53 L HA 0.400 4.736 4.340 -0.007 0.000 0.287 53 L C 1.638 178.550 176.870 0.071 0.000 1.072 53 L CA 0.376 55.229 54.840 0.023 0.000 0.819 53 L CB 1.135 43.185 42.059 -0.015 0.000 1.176 53 L HN 1.031 nan 8.230 nan 0.000 0.435 54 S N 2.201 117.990 115.700 0.148 0.000 2.489 54 S HA 0.427 4.893 4.470 -0.007 0.000 0.228 54 S C 0.754 175.549 174.600 0.325 0.000 0.995 54 S CA 0.337 58.678 58.200 0.236 0.000 0.934 54 S CB -0.179 63.202 63.200 0.302 0.000 0.771 54 S HN 0.958 nan 8.310 nan 0.000 0.522 55 G N -0.125 108.800 108.800 0.208 0.000 2.337 55 G HA2 0.404 4.360 3.960 -0.007 0.000 0.298 55 G HA3 0.404 4.360 3.960 -0.007 0.000 0.298 55 G C -2.042 172.547 174.900 -0.517 0.000 1.335 55 G CA -0.908 44.262 45.100 0.117 0.000 0.875 55 G HN 0.312 nan 8.290 nan 0.000 0.579 56 I N 0.850 121.219 120.570 -0.335 0.000 2.500 56 I HA 0.383 4.548 4.170 -0.007 0.000 0.286 56 I C -0.388 175.649 176.117 -0.133 0.000 1.063 56 I CA -0.487 60.561 61.300 -0.420 0.000 1.062 56 I CB 2.144 40.014 38.000 -0.216 0.000 1.223 56 I HN 0.665 nan 8.210 nan 0.000 0.435 57 E N 7.511 127.667 120.200 -0.073 0.000 2.191 57 E HA 0.658 5.004 4.350 -0.007 0.000 0.274 57 E C -1.315 175.275 176.600 -0.016 0.000 0.948 57 E CA -0.717 55.798 56.400 0.192 0.000 0.802 57 E CB 1.532 31.563 29.700 0.551 0.000 1.137 57 E HN 0.492 nan 8.360 nan 0.000 0.397 58 M N 3.451 123.058 119.600 0.013 0.000 2.321 58 M HA 0.302 4.778 4.480 -0.007 0.000 0.315 58 M C -1.294 175.013 176.300 0.012 0.000 1.052 58 M CA -0.801 54.439 55.300 -0.100 0.000 0.936 58 M CB 1.451 34.001 32.600 -0.083 0.000 1.639 58 M HN 0.479 nan 8.290 nan 0.000 0.433 59 W N 2.969 124.203 121.300 -0.109 0.000 1.864 59 W HA 0.234 4.907 4.660 0.022 0.000 0.425 59 W C 1.288 177.719 176.519 -0.146 0.000 0.791 59 W CA -0.807 56.482 57.345 -0.093 0.000 1.650 59 W CB -0.862 28.565 29.460 -0.055 0.000 1.791 59 W HN 0.823 nan 8.180 nan 0.000 0.266 60 S N 0.848 116.454 115.700 -0.156 0.000 2.382 60 S HA -0.153 4.313 4.470 -0.007 0.000 0.228 60 S C 1.845 176.462 174.600 0.029 0.000 1.027 60 S CA 1.329 59.234 58.200 -0.493 0.000 0.991 60 S CB 0.014 62.919 63.200 -0.491 0.000 0.823 60 S HN 0.273 nan 8.310 nan 0.000 0.469 61 A N 1.475 124.333 122.820 0.064 0.000 1.920 61 A HA 0.794 5.110 4.320 -0.007 0.000 0.209 61 A C 1.035 178.525 177.584 -0.157 0.000 1.229 61 A CA 0.707 52.757 52.037 0.021 0.000 0.671 61 A CB -0.263 18.733 19.000 -0.008 0.000 0.886 61 A HN 1.184 nan 8.150 nan 0.000 0.461 62 A N -0.705 122.030 122.820 -0.141 0.000 2.608 62 A HA 0.542 4.858 4.320 -0.007 0.000 0.292 62 A C -2.053 175.451 177.584 -0.134 0.000 1.066 62 A CA -0.688 51.195 52.037 -0.256 0.000 0.676 62 A CB 0.425 19.301 19.000 -0.208 0.000 1.277 62 A HN 0.069 nan 8.150 nan 0.000 0.413 63 D N 1.222 121.559 120.400 -0.105 0.000 2.389 63 D HA 0.284 4.919 4.640 -0.007 0.000 0.247 63 D C 1.099 177.061 176.300 -0.563 0.000 1.128 63 D CA -0.065 53.868 54.000 -0.112 0.000 0.884 63 D CB 1.198 42.048 40.800 0.084 0.000 1.194 63 D HN 0.445 nan 8.370 nan 0.000 0.441 64 L N 2.065 122.433 121.223 -1.425 0.000 2.552 64 L HA 0.118 4.454 4.340 -0.007 0.000 0.227 64 L C 0.958 177.357 176.870 -0.786 0.000 1.146 64 L CA 0.563 54.653 54.840 -1.251 0.000 0.858 64 L CB -0.476 40.516 42.059 -1.778 0.000 0.969 64 L HN 0.397 nan 8.230 nan 0.000 0.451 65 I N -4.835 115.381 120.570 -0.590 0.000 3.095 65 I HA 0.355 4.520 4.170 -0.007 0.000 0.310 65 I C 0.036 176.131 176.117 -0.036 0.000 1.196 65 I CA -0.816 60.379 61.300 -0.176 0.000 0.985 65 I CB 2.095 40.095 38.000 -0.001 0.000 1.250 65 I HN -0.178 nan 8.210 nan 0.000 0.446 66 T N 1.224 115.794 114.554 0.028 0.000 2.738 66 T HA 0.460 4.806 4.350 -0.007 0.000 0.293 66 T C -0.012 174.753 174.700 0.108 0.000 0.913 66 T CA -0.533 61.601 62.100 0.056 0.000 1.103 66 T CB 0.250 69.148 68.868 0.049 0.000 0.880 66 T HN 0.455 nan 8.240 nan 0.000 0.526 67 V N 5.493 125.484 119.914 0.128 0.000 2.387 67 V HA 0.188 4.304 4.120 -0.007 0.000 0.260 67 V C 0.581 176.761 176.094 0.143 0.000 1.054 67 V CA -0.409 61.987 62.300 0.160 0.000 0.967 67 V CB -0.125 31.798 31.823 0.167 0.000 1.036 67 V HN 0.864 nan 8.190 nan 0.000 0.481 68 Q N 2.445 122.339 119.800 0.158 0.000 2.222 68 Q HA 0.289 4.624 4.340 -0.007 0.000 0.252 68 Q C 1.228 177.357 176.000 0.216 0.000 0.926 68 Q CA -0.126 55.765 55.803 0.146 0.000 0.899 68 Q CB 1.670 30.475 28.738 0.112 0.000 1.250 68 Q HN 0.834 nan 8.270 nan 0.000 0.441 69 S N -0.176 115.636 115.700 0.187 0.000 2.474 69 S HA -0.076 4.389 4.470 -0.007 0.000 0.235 69 S C 0.663 175.423 174.600 0.267 0.000 0.997 69 S CA 0.255 58.608 58.200 0.254 0.000 0.949 69 S CB -0.071 63.214 63.200 0.141 0.000 0.766 69 S HN 0.497 nan 8.310 nan 0.000 0.517 70 S N 2.037 117.823 115.700 0.144 0.000 2.416 70 S HA 0.379 4.845 4.470 -0.007 0.000 0.302 70 S C 0.881 175.462 174.600 -0.032 0.000 1.120 70 S CA -0.525 57.709 58.200 0.056 0.000 1.067 70 S CB 1.071 64.297 63.200 0.044 0.000 1.057 70 S HN 0.268 nan 8.310 nan 0.000 0.518 71 S N 3.229 118.804 115.700 -0.209 0.000 2.380 71 S HA -0.189 4.277 4.470 -0.007 0.000 0.229 71 S C 2.289 176.727 174.600 -0.270 0.000 1.043 71 S CA 1.197 59.082 58.200 -0.526 0.000 1.038 71 S CB -0.172 62.595 63.200 -0.722 0.000 0.872 71 S HN 0.624 nan 8.310 nan 0.000 0.456 72 R N 1.491 121.900 120.500 -0.151 0.000 2.096 72 R HA -0.048 4.288 4.340 -0.007 0.000 0.240 72 R C 1.917 178.214 176.300 -0.006 0.000 1.139 72 R CA 1.568 57.623 56.100 -0.075 0.000 0.952 72 R CB -1.515 28.765 30.300 -0.033 0.000 0.854 72 R HN 0.621 nan 8.270 nan 0.000 0.436 73 N N -0.353 118.358 118.700 0.018 0.000 2.106 73 N HA -0.106 4.630 4.740 -0.007 0.000 0.188 73 N C 1.566 177.136 175.510 0.099 0.000 1.029 73 N CA 1.659 54.750 53.050 0.068 0.000 0.848 73 N CB -0.176 38.352 38.487 0.067 0.000 1.007 73 N HN 0.193 nan 8.380 nan 0.000 0.423 74 T N 1.899 116.500 114.554 0.078 0.000 2.720 74 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 74 T C 1.936 176.738 174.700 0.169 0.000 1.037 74 T CA 0.726 62.903 62.100 0.130 0.000 1.144 74 T CB -0.346 68.599 68.868 0.128 0.000 0.864 74 T HN 0.105 nan 8.240 nan 0.000 0.444 75 L N 1.126 122.392 121.223 0.071 0.000 2.046 75 L HA -0.035 4.301 4.340 -0.007 0.000 0.208 75 L C 2.162 179.201 176.870 0.281 0.000 1.077 75 L CA 1.800 56.700 54.840 0.101 0.000 0.747 75 L CB -0.471 41.492 42.059 -0.159 0.000 0.896 75 L HN 0.100 nan 8.230 nan 0.000 0.432 76 K N -0.914 119.648 120.400 0.270 0.000 2.103 76 K HA -0.083 4.233 4.320 -0.007 0.000 0.204 76 K C 2.097 178.878 176.600 0.302 0.000 1.052 76 K CA 1.390 57.889 56.287 0.353 0.000 0.945 76 K CB -0.223 32.440 32.500 0.270 0.000 0.722 76 K HN 0.335 nan 8.250 nan 0.000 0.443 77 L N -0.056 121.329 121.223 0.270 0.000 2.056 77 L HA -0.175 4.161 4.340 -0.007 0.000 0.207 77 L C 2.372 179.462 176.870 0.367 0.000 1.078 77 L CA 1.026 56.026 54.840 0.266 0.000 0.749 77 L CB -0.382 41.814 42.059 0.228 0.000 0.901 77 L HN 0.113 nan 8.230 nan 0.000 0.433 78 F N 0.940 121.054 119.950 0.272 0.000 2.102 78 F HA -0.223 4.292 4.527 -0.020 0.000 0.298 78 F C 2.463 178.510 175.800 0.412 0.000 1.105 78 F CA 1.273 59.490 58.000 0.362 0.000 1.239 78 F CB -0.442 38.729 39.000 0.285 0.000 0.991 78 F HN -0.004 nan 8.300 nan 0.000 0.474 79 A N -1.092 121.882 122.820 0.256 0.000 1.940 79 A HA -0.213 4.103 4.320 -0.007 0.000 0.219 79 A C 2.397 179.990 177.584 0.014 0.000 1.176 79 A CA 2.007 54.121 52.037 0.128 0.000 0.631 79 A CB -1.397 17.833 19.000 0.382 0.000 0.814 79 A HN 0.460 nan 8.150 nan 0.000 0.446 80 S N -2.026 113.730 115.700 0.094 0.000 2.368 80 S HA -0.183 4.283 4.470 -0.007 0.000 0.224 80 S C 1.628 176.239 174.600 0.018 0.000 1.029 80 S CA 1.487 59.710 58.200 0.039 0.000 0.988 80 S CB -0.454 62.806 63.200 0.099 0.000 0.838 80 S HN 0.788 nan 8.310 nan 0.000 0.462 81 W N 2.638 123.902 121.300 -0.060 0.000 2.402 81 W HA -0.038 4.611 4.660 -0.018 0.000 0.286 81 W C 2.331 178.775 176.519 -0.125 0.000 1.221 81 W CA 1.405 58.711 57.345 -0.064 0.000 1.257 81 W CB -0.316 29.153 29.460 0.015 0.000 1.120 81 W HN 0.236 nan 8.180 nan 0.000 0.551 82 R N 0.679 121.003 120.500 -0.295 0.000 2.092 82 R HA -0.178 4.158 4.340 -0.007 0.000 0.231 82 R C 2.199 178.249 176.300 -0.416 0.000 1.119 82 R CA 1.921 57.732 56.100 -0.481 0.000 0.970 82 R CB -0.689 29.397 30.300 -0.356 0.000 0.864 82 R HN 0.322 nan 8.270 nan 0.000 0.440 83 E N -0.222 119.802 120.200 -0.293 0.000 2.017 83 E HA -0.168 4.178 4.350 -0.007 0.000 0.193 83 E C 1.633 178.077 176.600 -0.260 0.000 0.997 83 E CA 1.989 58.242 56.400 -0.245 0.000 0.804 83 E CB -0.007 29.571 29.700 -0.203 0.000 0.757 83 E HN 0.537 nan 8.360 nan 0.000 0.448 84 T N -1.772 112.623 114.554 -0.266 0.000 3.067 84 T HA -0.062 4.284 4.350 -0.007 0.000 0.261 84 T C 1.321 175.829 174.700 -0.320 0.000 1.110 84 T CA 1.131 63.087 62.100 -0.240 0.000 1.113 84 T CB 0.349 69.119 68.868 -0.162 0.000 0.917 84 T HN 0.092 nan 8.240 nan 0.000 0.499 85 D N 0.117 120.191 120.400 -0.542 0.000 3.163 85 D HA 0.104 4.740 4.640 -0.007 0.000 0.228 85 D C 1.819 177.744 176.300 -0.626 0.000 1.521 85 D CA 0.031 53.662 54.000 -0.614 0.000 1.334 85 D CB -0.267 39.975 40.800 -0.931 0.000 1.126 85 D HN 0.194 nan 8.370 nan 0.000 0.304 86 L N 1.803 122.434 121.223 -0.987 0.000 1.997 86 L HA -0.098 4.238 4.340 -0.007 0.000 0.216 86 L C 2.410 179.031 176.870 -0.415 0.000 1.074 86 L CA 1.677 56.114 54.840 -0.672 0.000 0.763 86 L CB -0.880 40.770 42.059 -0.681 0.000 0.890 86 L HN 0.186 nan 8.230 nan 0.000 0.434 87 L N -0.631 120.372 121.223 -0.366 0.000 2.353 87 L HA -0.186 4.150 4.340 -0.007 0.000 0.220 87 L C 2.340 179.091 176.870 -0.199 0.000 1.133 87 L CA 0.762 55.454 54.840 -0.246 0.000 0.798 87 L CB -0.602 41.335 42.059 -0.203 0.000 0.922 87 L HN 0.277 nan 8.230 nan 0.000 0.445 88 K N -0.037 120.237 120.400 -0.210 0.000 2.228 88 K HA -0.012 4.304 4.320 -0.007 0.000 0.202 88 K C 2.023 178.541 176.600 -0.137 0.000 1.051 88 K CA 0.924 57.117 56.287 -0.156 0.000 0.960 88 K CB 0.019 32.428 32.500 -0.153 0.000 0.743 88 K HN 0.388 nan 8.250 nan 0.000 0.458 89 R N 0.094 120.496 120.500 -0.164 0.000 2.123 89 R HA 0.098 4.434 4.340 -0.007 0.000 0.209 89 R C 0.253 176.467 176.300 -0.144 0.000 1.078 89 R CA 0.667 56.690 56.100 -0.129 0.000 1.028 89 R CB 0.457 30.691 30.300 -0.110 0.000 0.939 89 R HN -0.035 nan 8.270 nan 0.000 0.463 90 T N -0.163 114.258 114.554 -0.221 0.000 2.881 90 T HA 0.225 4.571 4.350 -0.007 0.000 0.290 90 T C -0.777 173.796 174.700 -0.211 0.000 1.000 90 T CA -0.581 61.372 62.100 -0.245 0.000 0.978 90 T CB 2.442 71.007 68.868 -0.506 0.000 0.997 90 T HN -0.122 nan 8.240 nan 0.000 0.443 91 S N 2.681 118.307 115.700 -0.123 0.000 2.513 91 S HA 0.601 5.067 4.470 -0.007 0.000 0.276 91 S C -0.340 174.235 174.600 -0.042 0.000 1.254 91 S CA -0.633 57.520 58.200 -0.078 0.000 1.053 91 S CB -0.492 62.683 63.200 -0.042 0.000 0.958 91 S HN 0.889 nan 8.310 nan 0.000 0.491 92 N N 2.258 120.945 118.700 -0.022 0.000 2.504 92 N HA 0.345 5.080 4.740 -0.007 0.000 0.268 92 N C -0.892 174.647 175.510 0.049 0.000 1.184 92 N CA -0.777 52.301 53.050 0.045 0.000 0.875 92 N CB 0.721 39.273 38.487 0.108 0.000 1.630 92 N HN 0.215 nan 8.380 nan 0.000 0.486 93 D N -0.440 120.003 120.400 0.070 0.000 2.277 93 D HA 0.012 4.648 4.640 -0.007 0.000 0.208 93 D C -0.355 176.002 176.300 0.096 0.000 0.962 93 D CA 1.150 55.193 54.000 0.072 0.000 0.865 93 D CB -0.112 40.730 40.800 0.069 0.000 0.939 93 D HN 0.585 nan 8.370 nan 0.000 0.510 94 N N -0.533 118.240 118.700 0.122 0.000 2.710 94 N HA 0.352 5.088 4.740 -0.007 0.000 0.257 94 N C -2.042 173.602 175.510 0.223 0.000 1.140 94 N CA -0.284 52.861 53.050 0.158 0.000 0.953 94 N CB 2.100 40.666 38.487 0.132 0.000 1.664 94 N HN -0.104 nan 8.380 nan 0.000 0.497 95 A N 1.920 124.917 122.820 0.295 0.000 2.401 95 A HA 0.627 4.943 4.320 -0.007 0.000 0.310 95 A C -1.111 176.766 177.584 0.488 0.000 1.075 95 A CA -0.493 51.804 52.037 0.434 0.000 0.746 95 A CB 1.865 21.182 19.000 0.529 0.000 1.277 95 A HN 0.611 nan 8.150 nan 0.000 0.425 96 Q N 1.529 121.540 119.800 0.352 0.000 2.290 96 Q HA 0.408 4.743 4.340 -0.007 0.000 0.269 96 Q C -1.546 174.404 176.000 -0.084 0.000 1.016 96 Q CA -0.477 55.414 55.803 0.147 0.000 0.754 96 Q CB 1.750 30.535 28.738 0.079 0.000 1.247 96 Q HN 0.798 nan 8.270 nan 0.000 0.451 97 L N 4.804 125.731 121.223 -0.494 0.000 2.380 97 L HA 0.330 4.666 4.340 -0.007 0.000 0.273 97 L C -1.267 175.394 176.870 -0.348 0.000 1.138 97 L CA -0.175 54.245 54.840 -0.699 0.000 0.832 97 L CB 0.511 41.834 42.059 -1.227 0.000 1.124 97 L HN 0.588 nan 8.230 nan 0.000 0.454 98 L N 5.019 126.058 121.223 -0.306 0.000 2.316 98 L HA 0.408 4.743 4.340 -0.007 0.000 0.280 98 L C 0.025 176.773 176.870 -0.204 0.000 1.006 98 L CA -0.066 54.653 54.840 -0.202 0.000 0.836 98 L CB 1.321 43.264 42.059 -0.193 0.000 1.221 98 L HN 0.598 nan 8.230 nan 0.000 0.418 99 T N 1.217 115.679 114.554 -0.154 0.000 2.916 99 T HA 0.690 5.036 4.350 -0.007 0.000 0.292 99 T C 0.588 175.197 174.700 -0.151 0.000 1.055 99 T CA 0.213 62.225 62.100 -0.146 0.000 1.009 99 T CB 1.972 70.761 68.868 -0.132 0.000 1.118 99 T HN 0.627 nan 8.240 nan 0.000 0.497 100 A N 2.074 124.824 122.820 -0.116 0.000 2.303 100 A HA 0.359 4.674 4.320 -0.007 0.000 0.217 100 A C 1.103 178.590 177.584 -0.162 0.000 1.205 100 A CA 0.038 52.012 52.037 -0.106 0.000 0.875 100 A CB -0.301 18.675 19.000 -0.040 0.000 0.910 100 A HN 0.744 nan 8.150 nan 0.000 0.501 101 T N 1.774 116.205 114.554 -0.206 0.000 2.940 101 T HA 0.081 4.427 4.350 -0.007 0.000 0.309 101 T C 0.150 174.598 174.700 -0.420 0.000 1.056 101 T CA 0.222 62.184 62.100 -0.231 0.000 1.137 101 T CB 0.149 68.914 68.868 -0.172 0.000 0.976 101 T HN 0.397 nan 8.240 nan 0.000 0.547 102 N N 2.445 120.992 118.700 -0.255 0.000 2.420 102 N HA 0.227 4.962 4.740 -0.007 0.000 0.249 102 N C -0.914 174.524 175.510 -0.119 0.000 1.033 102 N CA -0.539 52.382 53.050 -0.215 0.000 0.944 102 N CB -0.151 38.285 38.487 -0.085 0.000 1.113 102 N HN 0.250 nan 8.380 nan 0.000 0.502 103 F N 1.534 121.489 119.950 0.008 0.000 2.506 103 F HA 0.193 4.715 4.527 -0.010 0.000 0.351 103 F C 1.321 177.121 175.800 0.001 0.000 1.136 103 F CA -0.411 57.592 58.000 0.005 0.000 1.298 103 F CB 0.129 39.128 39.000 -0.000 0.000 1.145 103 F HN 0.345 nan 8.300 nan 0.000 0.593 104 N N 1.634 120.469 118.700 0.226 0.000 2.412 104 N HA 0.294 5.029 4.740 -0.007 0.000 0.254 104 N C 0.739 176.304 175.510 0.092 0.000 1.232 104 N CA 1.077 54.196 53.050 0.115 0.000 0.880 104 N CB 0.472 39.007 38.487 0.081 0.000 1.076 104 N HN 0.875 nan 8.380 nan 0.000 0.458 105 G N 2.630 111.466 108.800 0.059 0.000 2.562 105 G HA2 -0.337 3.618 3.960 -0.007 0.000 0.250 105 G HA3 -0.337 3.618 3.960 -0.007 0.000 0.250 105 G C 0.590 175.511 174.900 0.035 0.000 1.269 105 G CA 0.291 45.413 45.100 0.038 0.000 0.919 105 G HN 0.729 nan 8.290 nan 0.000 0.574 106 N N 0.498 119.209 118.700 0.018 0.000 2.494 106 N HA 0.115 4.851 4.740 -0.007 0.000 0.182 106 N C 1.310 176.821 175.510 0.003 0.000 1.076 106 N CA 0.959 54.008 53.050 -0.001 0.000 0.908 106 N CB -0.016 38.463 38.487 -0.014 0.000 0.967 106 N HN 0.948 nan 8.380 nan 0.000 0.449 107 T N -0.555 114.023 114.554 0.040 0.000 2.888 107 T HA 0.179 4.524 4.350 -0.007 0.000 0.301 107 T C 1.004 175.813 174.700 0.180 0.000 1.001 107 T CA -0.641 61.496 62.100 0.061 0.000 1.147 107 T CB 1.356 70.228 68.868 0.005 0.000 0.931 107 T HN 0.059 nan 8.240 nan 0.000 0.541 108 V N 0.687 120.666 119.914 0.109 0.000 3.477 108 V HA 0.717 4.833 4.120 -0.007 0.000 0.297 108 V C 0.648 176.915 176.094 0.289 0.000 1.433 108 V CA 0.349 62.747 62.300 0.163 0.000 1.052 108 V CB -0.383 31.296 31.823 -0.240 0.000 0.895 108 V HN 1.300 nan 8.190 nan 0.000 0.438 109 G N -0.032 108.888 108.800 0.199 0.000 2.547 109 G HA2 0.625 4.581 3.960 -0.007 0.000 0.291 109 G HA3 0.625 4.581 3.960 -0.007 0.000 0.291 109 G C -2.399 172.521 174.900 0.034 0.000 1.471 109 G CA -0.391 44.804 45.100 0.159 0.000 0.798 109 G HN 0.516 nan 8.290 nan 0.000 0.504 110 L N -0.272 120.954 121.223 0.006 0.000 2.672 110 L HA 0.891 5.227 4.340 -0.007 0.000 0.256 110 L C -0.535 176.303 176.870 -0.053 0.000 0.946 110 L CA 0.261 55.068 54.840 -0.055 0.000 0.889 110 L CB 1.822 43.752 42.059 -0.214 0.000 1.441 110 L HN 1.878 nan 8.230 nan 0.000 0.418 111 A N 1.858 124.631 122.820 -0.078 0.000 2.583 111 A HA 0.820 5.135 4.320 -0.007 0.000 0.289 111 A C -2.121 175.340 177.584 -0.205 0.000 1.151 111 A CA -0.440 51.547 52.037 -0.084 0.000 0.695 111 A CB 1.072 20.137 19.000 0.110 0.000 1.290 111 A HN 0.491 nan 8.150 nan 0.000 0.419 112 Y N -0.304 120.025 120.300 0.047 0.000 2.334 112 Y HA 0.538 5.083 4.550 -0.008 0.000 0.328 112 Y C 0.214 176.092 175.900 -0.036 0.000 1.130 112 Y CA -0.550 57.542 58.100 -0.013 0.000 1.163 112 Y CB 1.502 39.984 38.460 0.035 0.000 1.207 112 Y HN 0.595 nan 8.280 nan 0.000 0.471 113 L N 4.396 125.661 121.223 0.070 0.000 2.331 113 L HA 0.274 4.610 4.340 -0.007 0.000 0.278 113 L C 0.115 176.975 176.870 -0.017 0.000 1.106 113 L CA -0.558 54.273 54.840 -0.015 0.000 0.824 113 L CB 0.197 42.211 42.059 -0.074 0.000 1.142 113 L HN 0.747 nan 8.230 nan 0.000 0.443 114 K N 1.719 122.053 120.400 -0.110 0.000 3.077 114 K HA -0.197 4.119 4.320 -0.007 0.000 0.264 114 K C 0.353 177.013 176.600 0.099 0.000 1.008 114 K CA 0.927 57.114 56.287 -0.166 0.000 0.740 114 K CB -2.261 30.110 32.500 -0.216 0.000 1.273 114 K HN 0.912 nan 8.250 nan 0.000 0.477 115 T N -3.538 111.094 114.554 0.130 0.000 3.132 115 T HA 0.250 4.596 4.350 -0.007 0.000 0.274 115 T C 0.420 175.276 174.700 0.260 0.000 1.011 115 T CA -0.621 61.626 62.100 0.245 0.000 0.899 115 T CB 0.168 69.199 68.868 0.272 0.000 1.089 115 T HN 0.202 nan 8.240 nan 0.000 0.543 116 M N 1.959 121.708 119.600 0.249 0.000 2.261 116 M HA 0.236 4.712 4.480 -0.007 0.000 0.350 116 M C 0.809 177.267 176.300 0.263 0.000 1.343 116 M CA -0.088 55.359 55.300 0.245 0.000 1.003 116 M CB -1.159 31.595 32.600 0.256 0.000 1.848 116 M HN 0.551 nan 8.290 nan 0.000 0.456 117 c N 1.079 119.784 118.600 0.174 0.000 5.766 117 c HA -0.196 4.370 4.570 -0.007 0.000 0.260 117 c C 0.827 174.974 174.090 0.095 0.000 1.803 117 c CA 0.359 56.762 56.329 0.123 0.000 1.580 117 c CB -2.735 39.846 42.510 0.118 0.000 2.585 117 c HN 0.988 nan 8.230 nan 0.000 0.541 118 N N 1.380 120.154 118.700 0.124 0.000 2.468 118 N HA 0.106 4.841 4.740 -0.007 0.000 0.265 118 N C 0.928 176.440 175.510 0.002 0.000 1.199 118 N CA 0.814 53.913 53.050 0.080 0.000 0.928 118 N CB 1.114 39.690 38.487 0.148 0.000 1.059 118 N HN 0.549 nan 8.380 nan 0.000 0.467 119 S N 3.400 119.069 115.700 -0.052 0.000 2.419 119 S HA -0.107 4.359 4.470 -0.007 0.000 0.235 119 S C 1.360 175.846 174.600 -0.191 0.000 1.019 119 S CA 1.280 59.417 58.200 -0.105 0.000 0.982 119 S CB 0.190 63.327 63.200 -0.105 0.000 0.789 119 S HN 0.623 nan 8.310 nan 0.000 0.490 120 K N -0.843 119.364 120.400 -0.322 0.000 2.244 120 K HA 0.142 4.457 4.320 -0.007 0.000 0.200 120 K C 0.601 176.778 176.600 -0.705 0.000 1.052 120 K CA 0.621 56.539 56.287 -0.614 0.000 0.980 120 K CB 0.105 31.986 32.500 -1.032 0.000 0.838 120 K HN 0.314 nan 8.250 nan 0.000 0.481 121 Y N -0.108 120.174 120.300 -0.031 0.000 2.557 121 Y HA 0.275 4.821 4.550 -0.007 0.000 0.247 121 Y C 0.554 176.560 175.900 0.176 0.000 1.164 121 Y CA -0.704 57.388 58.100 -0.013 0.000 1.218 121 Y CB 0.835 39.159 38.460 -0.227 0.000 1.210 121 Y HN -0.206 nan 8.280 nan 0.000 0.529 122 S N 2.001 117.836 115.700 0.225 0.000 4.139 122 S HA 0.454 4.920 4.470 -0.007 0.000 0.215 122 S C -0.231 174.523 174.600 0.257 0.000 1.390 122 S CA -0.267 58.070 58.200 0.228 0.000 0.885 122 S CB -1.371 61.922 63.200 0.155 0.000 1.560 122 S HN 0.195 nan 8.310 nan 0.000 0.449 123 V N 0.270 120.397 119.914 0.356 0.000 3.188 123 V HA 1.067 5.183 4.120 -0.007 0.000 0.305 123 V C 0.005 176.293 176.094 0.324 0.000 1.232 123 V CA -0.620 61.919 62.300 0.399 0.000 1.043 123 V CB 1.529 33.655 31.823 0.506 0.000 1.068 123 V HN 0.487 nan 8.190 nan 0.000 0.439 124 G N 0.508 109.496 108.800 0.313 0.000 2.690 124 G HA2 0.725 4.681 3.960 -0.007 0.000 0.291 124 G HA3 0.725 4.681 3.960 -0.007 0.000 0.291 124 G C -2.418 172.522 174.900 0.066 0.000 1.403 124 G CA -0.859 44.333 45.100 0.153 0.000 0.864 124 G HN 0.876 nan 8.290 nan 0.000 0.480 125 L N 0.597 121.824 121.223 0.007 0.000 2.386 125 L HA 0.722 5.058 4.340 -0.007 0.000 0.271 125 L C -0.915 176.006 176.870 0.084 0.000 0.993 125 L CA -0.796 54.028 54.840 -0.027 0.000 0.819 125 L CB 1.950 43.969 42.059 -0.067 0.000 1.294 125 L HN 0.370 nan 8.230 nan 0.000 0.414 126 I N 3.227 123.859 120.570 0.103 0.000 2.534 126 I HA 0.329 4.495 4.170 -0.007 0.000 0.288 126 I C -0.384 175.809 176.117 0.126 0.000 1.077 126 I CA -0.507 60.880 61.300 0.144 0.000 1.051 126 I CB 1.849 39.883 38.000 0.056 0.000 1.234 126 I HN 0.625 nan 8.210 nan 0.000 0.425 127 Q N 3.660 123.568 119.800 0.180 0.000 2.279 127 Q HA 0.136 4.472 4.340 -0.007 0.000 0.256 127 Q C -0.432 175.564 176.000 -0.007 0.000 0.937 127 Q CA -0.388 55.384 55.803 -0.052 0.000 0.933 127 Q CB 1.236 29.899 28.738 -0.125 0.000 1.189 127 Q HN 0.484 nan 8.270 nan 0.000 0.417 128 D N 2.462 122.806 120.400 -0.093 0.000 2.597 128 D HA -0.026 4.610 4.640 -0.007 0.000 0.228 128 D C 0.588 176.803 176.300 -0.141 0.000 1.120 128 D CA 0.196 54.124 54.000 -0.121 0.000 1.083 128 D CB -0.108 40.667 40.800 -0.042 0.000 1.116 128 D HN 0.608 nan 8.370 nan 0.000 0.487 129 H N -0.612 118.427 119.070 -0.052 0.000 2.553 129 H HA 0.298 4.851 4.556 -0.005 0.000 0.265 129 H C 0.095 175.398 175.328 -0.042 0.000 0.964 129 H CA -0.396 55.619 56.048 -0.054 0.000 1.156 129 H CB 0.304 30.037 29.762 -0.049 0.000 1.411 129 H HN 0.056 nan 8.280 nan 0.000 0.558 130 S N -0.942 114.502 115.700 -0.427 0.000 2.540 130 S HA 0.642 5.108 4.470 -0.007 0.000 0.275 130 S C 0.588 175.095 174.600 -0.154 0.000 1.123 130 S CA -0.286 57.790 58.200 -0.207 0.000 0.907 130 S CB 1.396 64.488 63.200 -0.181 0.000 1.081 130 S HN 0.446 nan 8.310 nan 0.000 0.476 131 A N 3.679 126.448 122.820 -0.085 0.000 2.132 131 A HA 0.401 4.717 4.320 -0.007 0.000 0.213 131 A C 0.576 178.129 177.584 -0.051 0.000 1.154 131 A CA 0.238 52.238 52.037 -0.062 0.000 0.753 131 A CB -0.415 18.550 19.000 -0.058 0.000 0.826 131 A HN 0.772 nan 8.150 nan 0.000 0.469 132 I N 1.804 122.342 120.570 -0.054 0.000 2.363 132 I HA 0.108 4.273 4.170 -0.007 0.000 0.292 132 I C -1.314 174.773 176.117 -0.050 0.000 1.075 132 I CA -1.706 59.569 61.300 -0.042 0.000 1.333 132 I CB 1.179 39.160 38.000 -0.031 0.000 1.415 132 I HN 0.102 nan 8.210 nan 0.000 0.502 133 P HA -0.221 nan 4.420 nan 0.000 0.217 133 P C 1.704 178.981 177.300 -0.039 0.000 1.148 133 P CA 1.278 64.353 63.100 -0.042 0.000 0.828 133 P CB 0.443 32.124 31.700 -0.031 0.000 0.783 134 L N -0.898 120.304 121.223 -0.034 0.000 2.093 134 L HA -0.100 4.236 4.340 -0.007 0.000 0.208 134 L C 2.480 179.331 176.870 -0.032 0.000 1.085 134 L CA 1.311 56.131 54.840 -0.034 0.000 0.755 134 L CB -0.644 41.394 42.059 -0.035 0.000 0.904 134 L HN -0.057 nan 8.230 nan 0.000 0.435 135 L N -1.030 120.177 121.223 -0.027 0.000 2.027 135 L HA -0.252 4.084 4.340 -0.007 0.000 0.206 135 L C 2.744 179.614 176.870 -0.001 0.000 1.074 135 L CA 1.050 55.890 54.840 0.000 0.000 0.745 135 L CB -0.559 41.516 42.059 0.027 0.000 0.898 135 L HN 0.330 nan 8.230 nan 0.000 0.433 136 M N -0.191 119.371 119.600 -0.064 0.000 2.117 136 M HA -0.124 4.352 4.480 -0.007 0.000 0.262 136 M C 2.570 178.859 176.300 -0.019 0.000 1.065 136 M CA 1.863 57.113 55.300 -0.084 0.000 1.114 136 M CB -1.485 31.038 32.600 -0.129 0.000 1.361 136 M HN 0.232 nan 8.290 nan 0.000 0.408 137 A N -0.297 122.511 122.820 -0.019 0.000 1.978 137 A HA -0.070 4.246 4.320 -0.007 0.000 0.220 137 A C 2.471 180.061 177.584 0.011 0.000 1.170 137 A CA 1.673 53.711 52.037 0.000 0.000 0.636 137 A CB -0.874 18.120 19.000 -0.010 0.000 0.810 137 A HN 0.312 nan 8.150 nan 0.000 0.448 138 V N -0.631 119.278 119.914 -0.007 0.000 2.488 138 V HA -0.155 3.961 4.120 -0.007 0.000 0.246 138 V C 2.670 178.788 176.094 0.040 0.000 1.046 138 V CA 2.240 64.527 62.300 -0.021 0.000 1.053 138 V CB -0.971 30.821 31.823 -0.051 0.000 0.679 138 V HN 0.596 nan 8.190 nan 0.000 0.458 139 T N 0.156 114.749 114.554 0.066 0.000 2.777 139 T HA -0.178 4.168 4.350 -0.007 0.000 0.266 139 T C 1.910 176.693 174.700 0.139 0.000 1.040 139 T CA 1.766 63.931 62.100 0.107 0.000 1.141 139 T CB -0.265 68.728 68.868 0.208 0.000 0.868 139 T HN 0.320 nan 8.240 nan 0.000 0.444 140 M N 1.059 120.724 119.600 0.109 0.000 2.117 140 M HA -0.016 4.460 4.480 -0.007 0.000 0.262 140 M C 2.812 179.214 176.300 0.170 0.000 1.065 140 M CA 1.568 56.938 55.300 0.117 0.000 1.114 140 M CB -0.462 32.183 32.600 0.076 0.000 1.361 140 M HN 0.286 nan 8.290 nan 0.000 0.408 141 A N -0.849 122.079 122.820 0.180 0.000 1.972 141 A HA -0.219 4.096 4.320 -0.007 0.000 0.219 141 A C 1.805 179.540 177.584 0.252 0.000 1.169 141 A CA 1.970 54.170 52.037 0.271 0.000 0.635 141 A CB -1.067 17.995 19.000 0.104 0.000 0.810 141 A HN 0.589 nan 8.150 nan 0.000 0.446 142 H N -0.301 118.807 119.070 0.065 0.000 2.321 142 H HA -0.085 4.466 4.556 -0.008 0.000 0.300 142 H C 1.949 177.267 175.328 -0.017 0.000 1.087 142 H CA 1.874 57.922 56.048 0.001 0.000 1.319 142 H CB 0.170 29.918 29.762 -0.023 0.000 1.379 142 H HN 0.377 nan 8.280 nan 0.000 0.501 143 E N 0.264 120.609 120.200 0.242 0.000 2.107 143 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 143 E C 2.383 179.076 176.600 0.156 0.000 0.982 143 E CA 0.583 57.126 56.400 0.238 0.000 0.809 143 E CB -0.481 29.355 29.700 0.227 0.000 0.756 143 E HN 0.431 nan 8.360 nan 0.000 0.459 144 L N 0.915 122.227 121.223 0.147 0.000 2.083 144 L HA -0.050 4.285 4.340 -0.007 0.000 0.209 144 L C 2.181 179.095 176.870 0.073 0.000 1.083 144 L CA 1.989 56.894 54.840 0.109 0.000 0.752 144 L CB -0.679 41.446 42.059 0.110 0.000 0.899 144 L HN 0.164 nan 8.230 nan 0.000 0.433 145 G N -1.906 106.954 108.800 0.099 0.000 2.442 145 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.219 145 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.219 145 G C 1.421 176.253 174.900 -0.113 0.000 1.141 145 G CA 0.867 45.959 45.100 -0.013 0.000 0.763 145 G HN 0.479 nan 8.290 nan 0.000 0.554 146 H N 0.689 119.710 119.070 -0.083 0.000 2.326 146 H HA -0.025 4.526 4.556 -0.008 0.000 0.301 146 H C 2.593 177.841 175.328 -0.133 0.000 1.081 146 H CA 1.371 57.353 56.048 -0.110 0.000 1.334 146 H CB -0.473 29.249 29.762 -0.067 0.000 1.385 146 H HN 0.439 nan 8.280 nan 0.000 0.504 147 N N 0.391 119.113 118.700 0.037 0.000 2.223 147 N HA -0.091 4.645 4.740 -0.007 0.000 0.185 147 N C 1.135 176.457 175.510 -0.313 0.000 1.016 147 N CA 0.377 53.407 53.050 -0.033 0.000 0.863 147 N CB -0.025 38.490 38.487 0.048 0.000 0.983 147 N HN 0.185 nan 8.380 nan 0.000 0.429 148 L N -0.113 120.871 121.223 -0.399 0.000 2.645 148 L HA 0.221 4.557 4.340 -0.007 0.000 0.234 148 L C 1.068 177.364 176.870 -0.956 0.000 1.165 148 L CA -0.133 54.229 54.840 -0.796 0.000 0.944 148 L CB -0.278 41.602 42.059 -0.297 0.000 1.149 148 L HN 0.233 nan 8.230 nan 0.000 0.446 149 G N -0.129 108.279 108.800 -0.654 0.000 2.143 149 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.249 149 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.249 149 G C 0.173 175.021 174.900 -0.086 0.000 0.981 149 G CA -0.143 44.770 45.100 -0.312 0.000 0.665 149 G HN 0.299 nan 8.290 nan 0.000 0.528 150 M N 0.456 120.016 119.600 -0.066 0.000 2.233 150 M HA 0.371 4.846 4.480 -0.007 0.000 0.355 150 M C 0.656 176.995 176.300 0.066 0.000 1.191 150 M CA -0.311 54.982 55.300 -0.012 0.000 1.101 150 M CB 0.959 33.515 32.600 -0.075 0.000 1.592 150 M HN 0.276 nan 8.290 nan 0.000 0.461 151 N N -0.279 118.454 118.700 0.055 0.000 2.478 151 N HA 0.313 5.049 4.740 -0.007 0.000 0.275 151 N C -0.959 174.616 175.510 0.109 0.000 1.221 151 N CA -0.672 52.405 53.050 0.046 0.000 0.979 151 N CB 0.787 39.291 38.487 0.028 0.000 1.202 151 N HN 0.579 nan 8.380 nan 0.000 0.564 152 H N -0.384 118.763 119.070 0.128 0.000 2.615 152 H HA 0.072 4.623 4.556 -0.008 0.000 0.363 152 H C -0.703 174.669 175.328 0.074 0.000 1.148 152 H CA -0.522 55.591 56.048 0.108 0.000 1.401 152 H CB 0.669 30.517 29.762 0.144 0.000 1.461 152 H HN 0.394 nan 8.280 nan 0.000 0.588 153 D N 1.585 122.108 120.400 0.204 0.000 2.358 153 D HA 0.079 4.715 4.640 -0.007 0.000 0.258 153 D C 0.487 176.848 176.300 0.100 0.000 1.223 153 D CA 0.098 54.168 54.000 0.118 0.000 0.886 153 D CB 1.007 41.855 40.800 0.080 0.000 1.120 153 D HN 0.616 nan 8.370 nan 0.000 0.482 154 G N 0.757 109.605 108.800 0.081 0.000 2.448 154 G HA2 0.391 4.347 3.960 -0.007 0.000 0.285 154 G HA3 0.391 4.347 3.960 -0.007 0.000 0.285 154 G C 1.137 176.062 174.900 0.042 0.000 1.176 154 G CA -0.202 44.935 45.100 0.062 0.000 0.852 154 G HN 0.441 nan 8.290 nan 0.000 0.530 155 A N 1.054 123.893 122.820 0.032 0.000 1.971 155 A HA -0.039 4.277 4.320 -0.007 0.000 0.222 155 A C 2.211 179.807 177.584 0.019 0.000 1.182 155 A CA 2.086 54.136 52.037 0.021 0.000 0.649 155 A CB -0.667 18.343 19.000 0.016 0.000 0.818 155 A HN 1.303 nan 8.150 nan 0.000 0.458 156 G N -2.456 106.356 108.800 0.020 0.000 3.414 156 G HA2 0.235 4.190 3.960 -0.007 0.000 0.258 156 G HA3 0.235 4.190 3.960 -0.007 0.000 0.258 156 G C 0.449 175.359 174.900 0.016 0.000 1.348 156 G CA 0.570 45.678 45.100 0.014 0.000 1.319 156 G HN 0.449 nan 8.290 nan 0.000 0.555 157 c N -0.664 117.950 118.600 0.023 0.000 3.491 157 c HA 0.352 4.917 4.570 -0.007 0.000 0.298 157 c C 1.604 175.712 174.090 0.031 0.000 1.424 157 c CA 0.189 56.536 56.329 0.030 0.000 1.772 157 c CB -0.513 42.025 42.510 0.045 0.000 2.447 157 c HN 0.559 nan 8.230 nan 0.000 0.670 158 S N -0.109 115.605 115.700 0.023 0.000 3.635 158 S HA -0.205 4.261 4.470 -0.007 0.000 0.328 158 S C -0.253 174.358 174.600 0.019 0.000 1.135 158 S CA 0.836 59.047 58.200 0.020 0.000 0.942 158 S CB -1.951 61.262 63.200 0.021 0.000 0.930 158 S HN 0.771 nan 8.310 nan 0.000 0.512 159 C N -0.345 118.966 119.300 0.018 0.000 3.146 159 C HA 0.658 5.114 4.460 -0.007 0.000 0.405 159 C C 0.621 175.615 174.990 0.005 0.000 1.012 159 C CA 0.250 59.273 59.018 0.010 0.000 1.217 159 C CB 1.100 28.848 27.740 0.013 0.000 1.599 159 C HN 0.818 nan 8.230 nan 0.000 0.567 160 A N 2.556 125.372 122.820 -0.006 0.000 2.469 160 A HA 0.321 4.637 4.320 -0.007 0.000 0.245 160 A C 1.190 178.758 177.584 -0.026 0.000 1.221 160 A CA 0.919 52.949 52.037 -0.013 0.000 0.946 160 A CB -0.020 18.973 19.000 -0.013 0.000 1.049 160 A HN 1.298 nan 8.150 nan 0.000 0.529 161 T N -3.732 110.803 114.554 -0.032 0.000 3.170 161 T HA 0.272 4.617 4.350 -0.007 0.000 0.288 161 T C 0.379 175.039 174.700 -0.067 0.000 0.992 161 T CA -0.214 61.857 62.100 -0.048 0.000 0.909 161 T CB -1.093 67.748 68.868 -0.045 0.000 1.133 161 T HN 0.197 nan 8.240 nan 0.000 0.530 162 C N 1.733 120.997 119.300 -0.060 0.000 2.639 162 C HA 0.343 4.799 4.460 -0.007 0.000 0.360 162 C C 2.352 177.266 174.990 -0.127 0.000 1.351 162 C CA -0.857 58.102 59.018 -0.097 0.000 2.408 162 C CB -0.228 27.483 27.740 -0.048 0.000 2.517 162 C HN 0.421 nan 8.230 nan 0.000 0.696 163 I N 1.366 121.774 120.570 -0.271 0.000 2.145 163 I HA -0.193 3.973 4.170 -0.007 0.000 0.244 163 I C 1.942 178.063 176.117 0.007 0.000 1.075 163 I CA 2.018 63.146 61.300 -0.288 0.000 1.332 163 I CB -0.757 36.722 38.000 -0.867 0.000 1.033 163 I HN 0.620 nan 8.210 nan 0.000 0.410 164 M N 0.474 120.092 119.600 0.030 0.000 2.581 164 M HA 0.198 4.674 4.480 -0.007 0.000 0.224 164 M C 0.809 177.196 176.300 0.145 0.000 1.171 164 M CA -0.324 55.028 55.300 0.086 0.000 0.993 164 M CB -1.400 31.233 32.600 0.055 0.000 1.685 164 M HN 0.056 nan 8.290 nan 0.000 0.479 165 A N 2.524 125.388 122.820 0.072 0.000 2.498 165 A HA 0.223 4.539 4.320 -0.007 0.000 0.239 165 A C -0.852 176.672 177.584 -0.100 0.000 1.068 165 A CA -0.768 51.266 52.037 -0.006 0.000 0.766 165 A CB -0.277 18.698 19.000 -0.041 0.000 1.003 165 A HN 0.255 nan 8.150 nan 0.000 0.497 166 P HA -0.083 nan 4.420 nan 0.000 0.218 166 P C 0.352 177.455 177.300 -0.328 0.000 1.148 166 P CA 1.982 64.813 63.100 -0.448 0.000 0.822 166 P CB -0.454 31.128 31.700 -0.197 0.000 0.784 167 V N -3.639 116.150 119.914 -0.208 0.000 2.876 167 V HA 0.480 4.595 4.120 -0.007 0.000 0.312 167 V C -0.348 175.644 176.094 -0.171 0.000 1.085 167 V CA -1.922 60.268 62.300 -0.183 0.000 0.945 167 V CB 1.778 33.529 31.823 -0.120 0.000 1.017 167 V HN -0.205 nan 8.190 nan 0.000 0.428 168 L N 3.000 124.113 121.223 -0.183 0.000 2.462 168 L HA 0.442 4.777 4.340 -0.007 0.000 0.272 168 L C 0.664 177.476 176.870 -0.098 0.000 1.166 168 L CA 1.098 55.849 54.840 -0.148 0.000 0.880 168 L CB 0.964 42.930 42.059 -0.155 0.000 1.142 168 L HN 1.045 nan 8.230 nan 0.000 0.473 169 S N 2.548 118.201 115.700 -0.080 0.000 2.499 169 S HA 0.237 4.703 4.470 -0.007 0.000 0.279 169 S C 1.223 175.796 174.600 -0.045 0.000 1.219 169 S CA -0.362 57.803 58.200 -0.058 0.000 1.062 169 S CB 1.132 64.298 63.200 -0.056 0.000 0.978 169 S HN 0.790 nan 8.310 nan 0.000 0.489 170 S N 3.451 119.130 115.700 -0.035 0.000 2.442 170 S HA 0.059 4.525 4.470 -0.007 0.000 0.236 170 S C 1.109 175.693 174.600 -0.027 0.000 1.007 170 S CA 1.041 59.225 58.200 -0.025 0.000 0.965 170 S CB -0.107 63.080 63.200 -0.022 0.000 0.773 170 S HN 0.878 nan 8.310 nan 0.000 0.504 171 G N 2.678 111.458 108.800 -0.032 0.000 4.782 171 G HA2 0.510 4.466 3.960 -0.007 0.000 0.327 171 G HA3 0.510 4.466 3.960 -0.007 0.000 0.327 171 G C -3.019 171.856 174.900 -0.042 0.000 1.466 171 G CA -0.996 44.084 45.100 -0.034 0.000 1.017 171 G HN 0.178 nan 8.290 nan 0.000 0.543 172 P HA 0.480 nan 4.420 nan 0.000 0.274 172 P C 0.229 177.485 177.300 -0.073 0.000 1.237 172 P CA -0.233 62.827 63.100 -0.065 0.000 0.793 172 P CB 1.259 32.914 31.700 -0.074 0.000 0.977 173 A N 1.665 124.432 122.820 -0.088 0.000 2.264 173 A HA 0.346 4.661 4.320 -0.007 0.000 0.304 173 A C 0.485 177.985 177.584 -0.140 0.000 1.100 173 A CA -0.497 51.482 52.037 -0.096 0.000 0.839 173 A CB 0.353 19.299 19.000 -0.090 0.000 1.121 173 A HN 0.499 nan 8.150 nan 0.000 0.496 174 K N 0.640 120.952 120.400 -0.146 0.000 2.570 174 K HA 0.234 4.550 4.320 -0.007 0.000 0.210 174 K C -0.402 176.037 176.600 -0.269 0.000 1.048 174 K CA 0.134 56.301 56.287 -0.200 0.000 1.167 174 K CB 0.392 32.811 32.500 -0.136 0.000 0.892 174 K HN 0.493 nan 8.250 nan 0.000 0.480 175 S N 0.253 115.797 115.700 -0.261 0.000 2.578 175 S HA 0.489 4.954 4.470 -0.007 0.000 0.301 175 S C -0.659 173.740 174.600 -0.336 0.000 1.091 175 S CA -0.664 57.395 58.200 -0.236 0.000 1.032 175 S CB 0.824 63.968 63.200 -0.093 0.000 1.064 175 S HN 0.051 nan 8.310 nan 0.000 0.508 176 F N 2.391 122.284 119.950 -0.094 0.000 2.410 176 F HA 0.358 4.880 4.527 -0.009 0.000 0.349 176 F C 1.294 177.075 175.800 -0.031 0.000 1.117 176 F CA -0.590 57.359 58.000 -0.084 0.000 1.104 176 F CB 1.067 39.996 39.000 -0.118 0.000 1.122 176 F HN 0.625 nan 8.300 nan 0.000 0.483 177 S N 1.286 117.086 115.700 0.167 0.000 2.598 177 S HA -0.002 4.464 4.470 -0.007 0.000 0.256 177 S C 0.843 175.530 174.600 0.145 0.000 1.350 177 S CA -0.453 57.818 58.200 0.118 0.000 0.984 177 S CB 0.571 63.829 63.200 0.096 0.000 0.930 177 S HN 0.609 nan 8.310 nan 0.000 0.577 178 D N -0.155 120.323 120.400 0.131 0.000 2.312 178 D HA 0.053 4.688 4.640 -0.007 0.000 0.211 178 D C 1.632 178.084 176.300 0.255 0.000 0.964 178 D CA 0.499 54.607 54.000 0.180 0.000 0.877 178 D CB -0.506 40.390 40.800 0.161 0.000 0.924 178 D HN 0.565 nan 8.370 nan 0.000 0.515 179 c N -0.376 118.322 118.600 0.163 0.000 2.486 179 c HA 0.015 4.581 4.570 -0.007 0.000 0.279 179 c C 2.830 177.017 174.090 0.162 0.000 1.302 179 c CA 0.327 56.739 56.329 0.138 0.000 1.720 179 c CB -0.665 41.897 42.510 0.087 0.000 2.030 179 c HN 0.259 nan 8.230 nan 0.000 0.490 180 S N 0.984 116.773 115.700 0.148 0.000 2.383 180 S HA -0.136 4.330 4.470 -0.007 0.000 0.227 180 S C 1.952 176.596 174.600 0.073 0.000 1.026 180 S CA 1.150 59.415 58.200 0.108 0.000 0.981 180 S CB -0.170 63.144 63.200 0.189 0.000 0.818 180 S HN 0.553 nan 8.310 nan 0.000 0.472 181 K N 1.062 121.524 120.400 0.104 0.000 2.057 181 K HA -0.080 4.236 4.320 -0.007 0.000 0.207 181 K C 1.879 178.530 176.600 0.084 0.000 1.049 181 K CA 1.518 57.852 56.287 0.078 0.000 0.931 181 K CB -0.774 31.756 32.500 0.050 0.000 0.714 181 K HN 0.493 nan 8.250 nan 0.000 0.440 182 H N 1.015 120.133 119.070 0.081 0.000 2.353 182 H HA -0.072 4.479 4.556 -0.007 0.000 0.300 182 H C 1.700 177.075 175.328 0.078 0.000 1.090 182 H CA 1.708 57.798 56.048 0.069 0.000 1.327 182 H CB 0.020 29.814 29.762 0.054 0.000 1.383 182 H HN 0.200 nan 8.280 nan 0.000 0.508 183 D N -0.456 120.069 120.400 0.210 0.000 2.117 183 D HA -0.186 4.449 4.640 -0.007 0.000 0.197 183 D C 1.854 178.264 176.300 0.185 0.000 0.987 183 D CA 0.972 55.066 54.000 0.157 0.000 0.829 183 D CB -0.449 40.415 40.800 0.107 0.000 0.961 183 D HN 0.375 nan 8.370 nan 0.000 0.460 184 Y N 1.435 121.752 120.300 0.028 0.000 2.242 184 Y HA -0.147 4.400 4.550 -0.007 0.000 0.291 184 Y C 2.370 178.327 175.900 0.096 0.000 1.137 184 Y CA 1.518 59.643 58.100 0.041 0.000 1.181 184 Y CB -0.287 38.136 38.460 -0.062 0.000 0.989 184 Y HN -0.039 nan 8.280 nan 0.000 0.527 185 Q N -1.127 118.651 119.800 -0.037 0.000 2.119 185 Q HA -0.180 4.156 4.340 -0.007 0.000 0.201 185 Q C 2.569 178.525 176.000 -0.072 0.000 0.972 185 Q CA 1.607 57.328 55.803 -0.136 0.000 0.847 185 Q CB -0.295 28.384 28.738 -0.098 0.000 0.903 185 Q HN 0.438 nan 8.270 nan 0.000 0.433 186 S N -0.420 115.298 115.700 0.031 0.000 2.382 186 S HA -0.164 4.301 4.470 -0.007 0.000 0.228 186 S C 1.560 176.215 174.600 0.093 0.000 1.027 186 S CA 1.109 59.350 58.200 0.069 0.000 0.991 186 S CB -0.395 62.873 63.200 0.113 0.000 0.823 186 S HN 0.556 nan 8.310 nan 0.000 0.469 187 F N 1.873 121.792 119.950 -0.051 0.000 2.206 187 F HA 0.121 4.644 4.527 -0.007 0.000 0.298 187 F C 1.724 177.492 175.800 -0.053 0.000 1.090 187 F CA 1.146 59.118 58.000 -0.046 0.000 1.323 187 F CB -0.313 38.658 39.000 -0.049 0.000 1.028 187 F HN 0.178 nan 8.300 nan 0.000 0.492 188 L N -0.092 120.994 121.223 -0.229 0.000 2.027 188 L HA -0.197 4.139 4.340 -0.007 0.000 0.206 188 L C 2.645 179.372 176.870 -0.238 0.000 1.074 188 L CA 1.972 56.615 54.840 -0.330 0.000 0.745 188 L CB -1.401 40.447 42.059 -0.351 0.000 0.898 188 L HN 0.306 nan 8.230 nan 0.000 0.433 189 T N -2.382 112.080 114.554 -0.153 0.000 2.812 189 T HA -0.122 4.223 4.350 -0.007 0.000 0.264 189 T C 1.902 176.550 174.700 -0.087 0.000 1.042 189 T CA 0.612 62.651 62.100 -0.103 0.000 1.140 189 T CB -0.204 68.626 68.868 -0.064 0.000 0.870 189 T HN 0.131 nan 8.240 nan 0.000 0.445 190 I N 0.545 121.085 120.570 -0.050 0.000 2.480 190 I HA 0.006 4.171 4.170 -0.007 0.000 0.251 190 I C 1.952 178.025 176.117 -0.073 0.000 1.124 190 I CA 1.409 62.701 61.300 -0.014 0.000 1.444 190 I CB -0.379 37.675 38.000 0.090 0.000 1.098 190 I HN 0.251 nan 8.210 nan 0.000 0.428 191 H N 1.940 120.846 119.070 -0.274 0.000 2.520 191 H HA 0.149 4.701 4.556 -0.007 0.000 0.279 191 H C 0.073 175.198 175.328 -0.338 0.000 0.990 191 H CA 0.124 55.968 56.048 -0.341 0.000 1.288 191 H CB 0.296 29.722 29.762 -0.559 0.000 1.446 191 H HN 0.019 nan 8.280 nan 0.000 0.538 192 K N 0.434 120.668 120.400 -0.278 0.000 3.419 192 K HA -0.103 4.213 4.320 -0.007 0.000 0.272 192 K C -2.637 173.851 176.600 -0.186 0.000 0.973 192 K CA 0.424 56.585 56.287 -0.209 0.000 0.749 192 K CB -1.763 30.651 32.500 -0.144 0.000 1.403 192 K HN 0.424 nan 8.250 nan 0.000 0.456 193 P HA 0.033 nan 4.420 nan 0.000 0.270 193 P C 0.545 177.822 177.300 -0.037 0.000 1.242 193 P CA 0.149 63.190 63.100 -0.099 0.000 0.768 193 P CB 1.206 32.885 31.700 -0.036 0.000 0.820 194 Q N 2.764 122.553 119.800 -0.018 0.000 2.137 194 Q HA -0.082 4.254 4.340 -0.007 0.000 0.198 194 Q C 2.087 178.094 176.000 0.012 0.000 0.960 194 Q CA 1.481 57.278 55.803 -0.010 0.000 0.847 194 Q CB -1.273 27.455 28.738 -0.016 0.000 0.915 194 Q HN 0.682 nan 8.270 nan 0.000 0.448 195 c N -0.159 118.457 118.600 0.028 0.000 2.410 195 c HA -0.041 4.524 4.570 -0.007 0.000 0.281 195 c C 2.305 176.422 174.090 0.045 0.000 1.318 195 c CA 0.670 57.020 56.329 0.035 0.000 1.776 195 c CB -1.563 40.973 42.510 0.043 0.000 1.942 195 c HN 0.654 nan 8.230 nan 0.000 0.508 196 L N -0.806 120.454 121.223 0.062 0.000 2.395 196 L HA 0.278 4.614 4.340 -0.007 0.000 0.218 196 L C 1.101 178.004 176.870 0.055 0.000 1.130 196 L CA 0.870 55.754 54.840 0.073 0.000 0.826 196 L CB -0.426 41.707 42.059 0.123 0.000 0.941 196 L HN 0.211 nan 8.230 nan 0.000 0.451 197 L N 3.354 124.599 121.223 0.037 0.000 2.865 197 L HA 0.375 4.710 4.340 -0.007 0.000 0.233 197 L C -0.952 175.930 176.870 0.020 0.000 1.320 197 L CA 0.196 55.051 54.840 0.025 0.000 1.225 197 L CB -1.652 40.412 42.059 0.008 0.000 1.542 197 L HN 0.744 nan 8.230 nan 0.000 0.432 198 N N 0.000 118.715 118.700 0.024 0.000 1.763 198 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 198 N CA 0.000 53.062 53.050 0.020 0.000 0.885 198 N CB 0.000 38.495 38.487 0.013 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667