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 1xmo_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 R N 0.029 120.521 120.500 -0.014 0.000 2.080 3 R HA 0.075 4.415 4.340 -0.000 0.000 0.222 3 R C 2.104 178.398 176.300 -0.010 0.000 1.107 3 R CA 1.299 57.392 56.100 -0.011 0.000 0.980 3 R CB 0.010 30.306 30.300 -0.007 0.000 0.879 3 R HN 0.633 nan 8.270 nan 0.000 0.439 4 R N -0.129 120.365 120.500 -0.010 0.000 2.062 4 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 4 R C 0.540 176.834 176.300 -0.010 0.000 1.136 4 R CA 1.173 57.269 56.100 -0.008 0.000 0.948 4 R CB 0.244 30.540 30.300 -0.007 0.000 0.845 4 R HN -0.047 nan 8.270 nan 0.000 0.430 5 R N -0.862 119.630 120.500 -0.012 0.000 2.799 5 R HA 0.238 4.578 4.340 -0.000 0.000 0.270 5 R C -0.954 175.335 176.300 -0.017 0.000 1.010 5 R CA -0.781 55.311 56.100 -0.013 0.000 0.916 5 R CB 1.342 31.635 30.300 -0.011 0.000 1.228 5 R HN -0.054 nan 8.270 nan 0.000 0.469 6 R N 1.954 122.443 120.500 -0.018 0.000 4.559 6 R HA 0.140 4.480 4.340 -0.000 0.000 0.177 6 R C -0.625 175.662 176.300 -0.023 0.000 1.875 6 R CA 0.362 56.449 56.100 -0.023 0.000 1.509 6 R CB -0.622 29.665 30.300 -0.022 0.000 1.395 6 R HN 0.647 nan 8.270 nan 0.000 0.830 7 A N 3.409 126.216 122.820 -0.023 0.000 2.336 7 A HA -0.182 4.138 4.320 -0.000 0.000 0.311 7 A C 0.075 177.645 177.584 -0.023 0.000 0.919 7 A CA 0.539 52.563 52.037 -0.022 0.000 1.275 7 A CB -0.384 18.602 19.000 -0.024 0.000 0.717 7 A HN 0.776 nan 8.150 nan 0.000 0.359 8 E N 2.055 122.243 120.200 -0.019 0.000 2.415 8 E HA 0.352 4.702 4.350 -0.000 0.000 0.262 8 E C -0.058 176.530 176.600 -0.019 0.000 1.038 8 E CA -0.683 55.706 56.400 -0.018 0.000 0.921 8 E CB 0.207 29.899 29.700 -0.014 0.000 0.950 8 E HN 0.301 nan 8.360 nan 0.000 0.438 9 V N 2.782 122.684 119.914 -0.020 0.000 2.673 9 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 9 V C 0.962 177.046 176.094 -0.017 0.000 1.046 9 V CA 0.132 62.419 62.300 -0.021 0.000 1.126 9 V CB 0.473 32.283 31.823 -0.022 0.000 0.934 9 V HN 0.633 nan 8.190 nan 0.000 0.487 10 R N 3.632 124.121 120.500 -0.018 0.000 2.248 10 R HA 0.227 4.567 4.340 -0.000 0.000 0.328 10 R C -0.060 176.232 176.300 -0.013 0.000 1.067 10 R CA -0.611 55.480 56.100 -0.015 0.000 0.924 10 R CB 0.491 30.781 30.300 -0.017 0.000 1.013 10 R HN 0.696 nan 8.270 nan 0.000 0.454 11 Q N 2.337 122.132 119.800 -0.009 0.000 2.535 11 Q HA 0.335 4.675 4.340 -0.000 0.000 0.228 11 Q C -0.910 175.087 176.000 -0.005 0.000 1.062 11 Q CA 0.243 56.043 55.803 -0.006 0.000 0.967 11 Q CB 0.647 29.384 28.738 -0.003 0.000 1.273 11 Q HN 0.459 nan 8.270 nan 0.000 0.554 12 L N 0.851 122.073 121.223 -0.001 0.000 2.445 12 L HA 0.300 4.640 4.340 -0.000 0.000 0.262 12 L C -0.956 175.918 176.870 0.007 0.000 0.974 12 L CA -0.875 53.965 54.840 -0.000 0.000 0.822 12 L CB 1.942 43.998 42.059 -0.005 0.000 1.339 12 L HN 0.406 nan 8.230 nan 0.000 0.409 13 Q N 3.769 123.575 119.800 0.009 0.000 2.263 13 Q HA 0.157 4.497 4.340 -0.000 0.000 0.289 13 Q C -2.142 173.873 176.000 0.025 0.000 1.061 13 Q CA -1.271 54.542 55.803 0.017 0.000 0.927 13 Q CB 0.085 28.834 28.738 0.019 0.000 1.154 13 Q HN 0.298 nan 8.270 nan 0.000 0.378 14 P HA -0.138 nan 4.420 nan 0.000 0.268 14 P C -0.017 177.322 177.300 0.065 0.000 1.208 14 P CA -0.226 62.901 63.100 0.045 0.000 0.777 14 P CB 0.585 32.312 31.700 0.045 0.000 0.875 15 D N 1.437 121.891 120.400 0.090 0.000 2.629 15 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 15 D C 0.960 177.353 176.300 0.155 0.000 1.127 15 D CA 0.096 54.187 54.000 0.151 0.000 0.855 15 D CB 0.424 41.357 40.800 0.222 0.000 1.180 15 D HN 0.084 nan 8.370 nan 0.000 0.484 16 L N 3.742 125.070 121.223 0.175 0.000 2.675 16 L HA 0.036 4.376 4.340 -0.000 0.000 0.239 16 L C 1.135 178.040 176.870 0.058 0.000 1.151 16 L CA 0.211 55.111 54.840 0.100 0.000 0.905 16 L CB -1.374 40.738 42.059 0.088 0.000 1.057 16 L HN 0.320 nan 8.230 nan 0.000 0.435 17 V N -2.895 117.101 119.914 0.135 0.000 4.763 17 V HA 0.018 4.138 4.120 -0.000 0.000 0.146 17 V C 1.542 177.679 176.094 0.072 0.000 1.198 17 V CA -0.125 62.211 62.300 0.061 0.000 1.220 17 V CB -0.402 31.485 31.823 0.106 0.000 1.571 17 V HN -0.047 nan 8.190 nan 0.000 0.595 18 Y N 2.242 122.608 120.300 0.109 0.000 2.509 18 Y HA 0.349 4.899 4.550 0.000 0.000 0.293 18 Y C 1.922 177.859 175.900 0.063 0.000 1.133 18 Y CA 0.846 58.997 58.100 0.085 0.000 1.283 18 Y CB -0.679 37.847 38.460 0.111 0.000 1.001 18 Y HN 0.569 nan 8.280 nan 0.000 0.555 19 G N 1.084 110.014 108.800 0.216 0.000 2.314 19 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 19 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 19 G C -0.568 174.401 174.900 0.116 0.000 1.059 19 G CA 0.444 45.621 45.100 0.128 0.000 0.982 19 G HN 0.368 nan 8.290 nan 0.000 0.505 20 D N -0.778 119.694 120.400 0.121 0.000 2.498 20 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 20 D C 1.796 178.121 176.300 0.043 0.000 1.070 20 D CA 0.025 54.074 54.000 0.081 0.000 0.842 20 D CB 2.095 42.949 40.800 0.090 0.000 1.361 20 D HN 0.417 nan 8.370 nan 0.000 0.484 21 V N 2.873 122.810 119.914 0.038 0.000 2.255 21 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 21 V C 2.409 178.513 176.094 0.017 0.000 1.051 21 V CA 1.229 63.543 62.300 0.023 0.000 1.018 21 V CB -1.012 30.824 31.823 0.022 0.000 0.641 21 V HN 0.564 nan 8.190 nan 0.000 0.445 22 L N 0.449 121.699 121.223 0.045 0.000 1.997 22 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 22 L C 2.518 179.421 176.870 0.056 0.000 1.074 22 L CA 2.497 57.393 54.840 0.093 0.000 0.763 22 L CB -0.806 41.359 42.059 0.177 0.000 0.890 22 L HN 0.218 nan 8.230 nan 0.000 0.434 23 V N -0.429 119.422 119.914 -0.105 0.000 2.231 23 V HA -0.412 3.708 4.120 -0.000 0.000 0.250 23 V C 2.472 178.340 176.094 -0.378 0.000 1.058 23 V CA 2.512 64.519 62.300 -0.488 0.000 1.022 23 V CB -1.360 30.192 31.823 -0.451 0.000 0.640 23 V HN 0.660 nan 8.190 nan 0.000 0.445 24 T N 0.521 114.968 114.554 -0.177 0.000 2.597 24 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 24 T C 2.041 176.672 174.700 -0.114 0.000 1.053 24 T CA 2.063 64.092 62.100 -0.118 0.000 1.165 24 T CB -0.820 68.024 68.868 -0.039 0.000 0.863 24 T HN 0.627 nan 8.240 nan 0.000 0.427 25 A N 1.588 124.375 122.820 -0.055 0.000 1.882 25 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 25 A C 2.022 179.593 177.584 -0.022 0.000 1.253 25 A CA 2.426 54.452 52.037 -0.019 0.000 0.664 25 A CB -1.440 17.579 19.000 0.030 0.000 0.838 25 A HN 0.448 nan 8.150 nan 0.000 0.460 26 F N 0.641 120.496 119.950 -0.159 0.000 2.065 26 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 26 F C 2.156 177.795 175.800 -0.268 0.000 1.112 26 F CA 2.034 59.934 58.000 -0.167 0.000 1.212 26 F CB -0.374 38.524 39.000 -0.169 0.000 0.975 26 F HN 0.250 nan 8.300 nan 0.000 0.476 27 I N 0.090 120.462 120.570 -0.330 0.000 2.248 27 I HA -0.382 3.788 4.170 -0.000 0.000 0.248 27 I C 1.930 177.910 176.117 -0.228 0.000 1.107 27 I CA 1.696 62.797 61.300 -0.332 0.000 1.373 27 I CB -0.855 36.958 38.000 -0.311 0.000 1.055 27 I HN 0.216 nan 8.210 nan 0.000 0.418 28 N N 1.204 119.801 118.700 -0.172 0.000 2.025 28 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 28 N C 1.756 177.174 175.510 -0.152 0.000 1.044 28 N CA 1.135 54.111 53.050 -0.124 0.000 0.851 28 N CB -0.203 38.232 38.487 -0.087 0.000 1.036 28 N HN 0.122 nan 8.380 nan 0.000 0.422 29 K N 0.589 120.872 120.400 -0.195 0.000 2.360 29 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 29 K C 1.629 178.073 176.600 -0.261 0.000 1.046 29 K CA 0.655 56.815 56.287 -0.213 0.000 0.940 29 K CB -0.257 32.107 32.500 -0.227 0.000 0.748 29 K HN 0.399 nan 8.250 nan 0.000 0.465 30 I N 0.162 120.536 120.570 -0.326 0.000 2.852 30 I HA -0.051 4.119 4.170 -0.000 0.000 0.264 30 I C 1.478 177.511 176.117 -0.140 0.000 1.179 30 I CA -0.140 61.002 61.300 -0.263 0.000 1.480 30 I CB -0.068 37.765 38.000 -0.278 0.000 1.111 30 I HN 0.139 nan 8.210 nan 0.000 0.441 31 M N 2.997 122.523 119.600 -0.122 0.000 2.240 31 M HA 0.122 4.602 4.480 -0.000 0.000 0.317 31 M C 0.010 176.275 176.300 -0.059 0.000 1.087 31 M CA 0.723 55.979 55.300 -0.072 0.000 1.176 31 M CB 0.465 33.028 32.600 -0.063 0.000 1.439 31 M HN 0.136 nan 8.290 nan 0.000 0.452 32 R N 1.767 122.244 120.500 -0.038 0.000 2.561 32 R HA 0.309 4.649 4.340 -0.000 0.000 0.266 32 R C -1.344 174.944 176.300 -0.020 0.000 1.091 32 R CA -0.654 55.428 56.100 -0.030 0.000 0.927 32 R CB 0.781 31.064 30.300 -0.027 0.000 1.240 32 R HN 0.866 nan 8.270 nan 0.000 0.449 33 D N 1.275 121.665 120.400 -0.017 0.000 3.076 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.218 33 D C 0.799 177.092 176.300 -0.011 0.000 1.156 33 D CA 1.995 55.988 54.000 -0.012 0.000 0.921 33 D CB -1.137 39.658 40.800 -0.009 0.000 1.113 33 D HN 1.228 nan 8.370 nan 0.000 0.418 34 G N 0.580 109.370 108.800 -0.016 0.000 2.283 34 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.280 34 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.280 34 G C 0.346 175.241 174.900 -0.009 0.000 1.029 34 G CA 0.780 45.871 45.100 -0.014 0.000 0.840 34 G HN 0.481 nan 8.290 nan 0.000 0.505 35 K N 0.091 120.486 120.400 -0.008 0.000 2.751 35 K HA 0.187 4.507 4.320 -0.000 0.000 0.252 35 K C 1.732 178.333 176.600 0.001 0.000 1.277 35 K CA 0.064 56.350 56.287 -0.001 0.000 1.226 35 K CB 0.347 32.847 32.500 -0.001 0.000 1.658 35 K HN 0.410 nan 8.250 nan 0.000 0.303 36 K N 1.541 121.942 120.400 0.001 0.000 2.173 36 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 36 K C 1.522 178.137 176.600 0.026 0.000 1.046 36 K CA 1.478 57.769 56.287 0.006 0.000 0.929 36 K CB 0.040 32.544 32.500 0.007 0.000 0.720 36 K HN 0.419 nan 8.250 nan 0.000 0.453 37 N N 0.411 119.129 118.700 0.031 0.000 2.006 37 N HA -0.222 4.518 4.740 -0.000 0.000 0.196 37 N C 2.042 177.588 175.510 0.060 0.000 1.070 37 N CA 1.830 54.910 53.050 0.049 0.000 0.859 37 N CB -0.198 38.312 38.487 0.038 0.000 1.060 37 N HN 0.194 nan 8.380 nan 0.000 0.424 38 L N 0.953 122.202 121.223 0.044 0.000 2.021 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 38 L C 2.208 179.107 176.870 0.048 0.000 1.074 38 L CA 2.383 57.250 54.840 0.045 0.000 0.760 38 L CB -1.227 40.848 42.059 0.028 0.000 0.889 38 L HN 0.198 nan 8.230 nan 0.000 0.433 39 A N -0.670 122.166 122.820 0.026 0.000 2.194 39 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 39 A C 2.349 179.948 177.584 0.025 0.000 1.162 39 A CA 1.910 53.950 52.037 0.005 0.000 0.674 39 A CB -0.984 18.000 19.000 -0.028 0.000 0.789 39 A HN 0.787 nan 8.150 nan 0.000 0.470 40 A N -0.404 122.462 122.820 0.077 0.000 1.920 40 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 40 A C 2.117 179.852 177.584 0.252 0.000 1.229 40 A CA 0.630 52.757 52.037 0.149 0.000 0.671 40 A CB -0.263 18.882 19.000 0.243 0.000 0.886 40 A HN 0.465 nan 8.150 nan 0.000 0.461 41 R N 0.167 120.793 120.500 0.210 0.000 2.096 41 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 41 R C 1.940 178.332 176.300 0.153 0.000 1.139 41 R CA 1.733 57.952 56.100 0.197 0.000 0.952 41 R CB -0.791 29.575 30.300 0.110 0.000 0.854 41 R HN 0.508 nan 8.270 nan 0.000 0.436 42 I N 0.458 121.089 120.570 0.101 0.000 2.069 42 I HA -0.349 3.821 4.170 -0.000 0.000 0.237 42 I C 2.452 178.615 176.117 0.075 0.000 1.053 42 I CA 1.700 63.043 61.300 0.073 0.000 1.311 42 I CB -0.435 37.599 38.000 0.058 0.000 1.030 42 I HN 0.064 nan 8.210 nan 0.000 0.398 43 F N 1.171 121.067 119.950 -0.090 0.000 2.091 43 F HA -0.312 4.215 4.527 0.000 0.000 0.299 43 F C 2.358 178.042 175.800 -0.192 0.000 1.103 43 F CA 1.705 59.604 58.000 -0.168 0.000 1.228 43 F CB -0.798 37.985 39.000 -0.362 0.000 0.984 43 F HN 0.029 nan 8.300 nan 0.000 0.477 44 Y N -0.093 120.136 120.300 -0.119 0.000 2.109 44 Y HA -0.198 4.352 4.550 0.000 0.000 0.285 44 Y C 2.551 178.353 175.900 -0.165 0.000 1.131 44 Y CA 1.298 59.276 58.100 -0.203 0.000 1.121 44 Y CB -0.880 37.587 38.460 0.012 0.000 0.987 44 Y HN -0.041 nan 8.280 nan 0.000 0.495 45 D N 0.031 120.493 120.400 0.103 0.000 2.357 45 D HA -0.171 4.469 4.640 -0.000 0.000 0.216 45 D C 1.789 178.070 176.300 -0.031 0.000 0.973 45 D CA 1.110 55.132 54.000 0.037 0.000 0.912 45 D CB 0.043 40.870 40.800 0.045 0.000 0.900 45 D HN 0.447 nan 8.370 nan 0.000 0.501 46 A N -0.401 122.357 122.820 -0.103 0.000 1.942 46 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 46 A C 2.332 179.798 177.584 -0.198 0.000 1.214 46 A CA 0.188 52.143 52.037 -0.137 0.000 0.686 46 A CB -0.368 18.562 19.000 -0.116 0.000 0.871 46 A HN 0.336 nan 8.150 nan 0.000 0.460 47 C N 0.353 119.438 119.300 -0.358 0.000 2.430 47 C HA -0.007 4.453 4.460 -0.000 0.000 0.288 47 C C 2.496 177.427 174.990 -0.098 0.000 1.448 47 C CA 1.161 59.994 59.018 -0.308 0.000 1.784 47 C CB -1.361 26.121 27.740 -0.430 0.000 1.776 47 C HN 0.711 nan 8.230 nan 0.000 0.547 48 K N 1.204 121.564 120.400 -0.066 0.000 2.001 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 48 K C 1.692 178.284 176.600 -0.014 0.000 1.048 48 K CA 1.534 57.811 56.287 -0.016 0.000 0.932 48 K CB -0.167 32.328 32.500 -0.008 0.000 0.715 48 K HN 0.265 nan 8.250 nan 0.000 0.437 49 I N 2.049 122.602 120.570 -0.028 0.000 2.208 49 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 49 I C 2.110 178.235 176.117 0.013 0.000 1.097 49 I CA 1.304 62.598 61.300 -0.010 0.000 1.363 49 I CB -0.355 37.623 38.000 -0.037 0.000 1.051 49 I HN 0.215 nan 8.210 nan 0.000 0.413 50 I N -0.138 120.433 120.570 0.001 0.000 2.530 50 I HA -0.277 3.893 4.170 -0.000 0.000 0.257 50 I C 2.289 178.422 176.117 0.026 0.000 1.179 50 I CA 0.918 62.231 61.300 0.021 0.000 1.440 50 I CB -0.447 37.555 38.000 0.003 0.000 1.087 50 I HN 0.365 nan 8.210 nan 0.000 0.440 51 Q N 0.529 120.341 119.800 0.020 0.000 2.204 51 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 51 Q C 1.923 177.937 176.000 0.024 0.000 0.946 51 Q CA 1.021 56.839 55.803 0.025 0.000 0.859 51 Q CB 0.144 28.896 28.738 0.025 0.000 0.946 51 Q HN 0.599 nan 8.270 nan 0.000 0.474 52 E N 0.894 121.108 120.200 0.023 0.000 1.998 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 52 E C 1.623 178.241 176.600 0.030 0.000 0.994 52 E CA 0.683 57.097 56.400 0.024 0.000 0.835 52 E CB -0.083 29.632 29.700 0.024 0.000 0.786 52 E HN 0.123 nan 8.360 nan 0.000 0.467 53 K N 0.322 120.748 120.400 0.042 0.000 2.589 53 K HA -0.014 4.306 4.320 -0.000 0.000 0.195 53 K C -0.259 176.363 176.600 0.036 0.000 1.040 53 K CA 0.612 56.926 56.287 0.046 0.000 0.950 53 K CB 0.085 32.629 32.500 0.074 0.000 0.781 53 K HN 0.039 nan 8.250 nan 0.000 0.486 54 T N -1.247 113.327 114.554 0.033 0.000 3.578 54 T HA 0.124 4.474 4.350 -0.000 0.000 0.343 54 T C 0.513 175.230 174.700 0.027 0.000 1.126 54 T CA -0.676 61.441 62.100 0.029 0.000 1.092 54 T CB 1.711 70.598 68.868 0.032 0.000 1.160 54 T HN 0.162 nan 8.240 nan 0.000 0.469 55 G N 1.885 110.699 108.800 0.023 0.000 2.708 55 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.210 55 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.210 55 G C 0.453 175.369 174.900 0.027 0.000 1.141 55 G CA 0.340 45.453 45.100 0.023 0.000 0.788 55 G HN 0.647 nan 8.290 nan 0.000 0.531 56 Q N 0.733 120.552 119.800 0.031 0.000 2.352 56 Q HA 0.190 4.530 4.340 -0.000 0.000 0.260 56 Q C -0.313 175.717 176.000 0.051 0.000 0.976 56 Q CA -0.121 55.704 55.803 0.038 0.000 0.881 56 Q CB 0.949 29.709 28.738 0.037 0.000 1.235 56 Q HN 0.437 nan 8.270 nan 0.000 0.419 57 E N 4.260 124.497 120.200 0.061 0.000 2.480 57 E HA -0.099 4.251 4.350 -0.000 0.000 0.258 57 E C -1.497 175.166 176.600 0.106 0.000 0.984 57 E CA -0.967 55.487 56.400 0.091 0.000 0.930 57 E CB 0.306 30.065 29.700 0.098 0.000 0.936 57 E HN 0.447 nan 8.360 nan 0.000 0.466 58 P HA -0.249 nan 4.420 nan 0.000 0.213 58 P C 1.533 178.877 177.300 0.073 0.000 1.170 58 P CA 1.021 64.165 63.100 0.074 0.000 0.902 58 P CB 0.140 31.869 31.700 0.047 0.000 0.789 59 L N 0.433 121.719 121.223 0.105 0.000 2.034 59 L HA -0.233 4.107 4.340 -0.000 0.000 0.217 59 L C 2.751 179.710 176.870 0.148 0.000 1.077 59 L CA 2.440 57.329 54.840 0.082 0.000 0.769 59 L CB -1.462 40.733 42.059 0.228 0.000 0.890 59 L HN -0.124 nan 8.230 nan 0.000 0.435 60 K N -0.870 119.607 120.400 0.129 0.000 2.015 60 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 60 K C 1.835 178.482 176.600 0.078 0.000 1.052 60 K CA 2.506 58.849 56.287 0.094 0.000 0.937 60 K CB -0.810 31.735 32.500 0.075 0.000 0.719 60 K HN 0.276 nan 8.250 nan 0.000 0.446 61 V N 0.698 120.658 119.914 0.077 0.000 2.255 61 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 61 V C 2.141 178.268 176.094 0.055 0.000 1.051 61 V CA 2.171 64.505 62.300 0.056 0.000 1.018 61 V CB -0.748 31.108 31.823 0.056 0.000 0.641 61 V HN 0.369 nan 8.190 nan 0.000 0.445 62 F N 1.579 121.485 119.950 -0.073 0.000 2.043 62 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 62 F C 2.447 178.186 175.800 -0.103 0.000 1.118 62 F CA 2.002 59.928 58.000 -0.124 0.000 1.202 62 F CB -0.362 38.556 39.000 -0.137 0.000 0.965 62 F HN -0.005 nan 8.300 nan 0.000 0.482 63 K N 0.218 120.650 120.400 0.053 0.000 2.362 63 K HA -0.228 4.092 4.320 -0.000 0.000 0.202 63 K C 1.865 178.411 176.600 -0.090 0.000 1.045 63 K CA 1.263 57.530 56.287 -0.033 0.000 0.936 63 K CB -0.504 32.034 32.500 0.063 0.000 0.747 63 K HN 0.456 nan 8.250 nan 0.000 0.467 64 Q N 0.510 120.263 119.800 -0.078 0.000 2.013 64 Q HA 0.080 4.420 4.340 -0.000 0.000 0.195 64 Q C 1.971 177.906 176.000 -0.108 0.000 0.974 64 Q CA 1.547 57.311 55.803 -0.064 0.000 0.826 64 Q CB -0.419 28.303 28.738 -0.028 0.000 0.895 64 Q HN 0.149 nan 8.270 nan 0.000 0.448 65 A N 0.229 122.963 122.820 -0.145 0.000 1.859 65 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 65 A C 2.224 179.693 177.584 -0.192 0.000 1.242 65 A CA 2.540 54.483 52.037 -0.156 0.000 0.661 65 A CB -1.544 17.336 19.000 -0.200 0.000 0.842 65 A HN 0.300 nan 8.150 nan 0.000 0.455 66 V N 0.177 119.872 119.914 -0.365 0.000 2.223 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 66 V C 1.882 177.879 176.094 -0.161 0.000 1.061 66 V CA 2.423 64.531 62.300 -0.320 0.000 1.035 66 V CB -0.948 30.590 31.823 -0.476 0.000 0.653 66 V HN 0.733 nan 8.190 nan 0.000 0.454 67 E N 0.288 120.403 120.200 -0.141 0.000 2.860 67 E HA 0.022 4.372 4.350 -0.000 0.000 0.318 67 E C 0.471 177.041 176.600 -0.049 0.000 1.481 67 E CA 0.388 56.743 56.400 -0.075 0.000 1.613 67 E CB -0.629 29.036 29.700 -0.059 0.000 1.279 67 E HN 0.536 nan 8.360 nan 0.000 0.489 68 N N -0.218 118.462 118.700 -0.034 0.000 1.874 68 N HA -0.025 4.715 4.740 -0.000 0.000 0.244 68 N C -0.187 175.340 175.510 0.028 0.000 1.422 68 N CA 0.521 53.566 53.050 -0.008 0.000 0.727 68 N CB 0.806 39.279 38.487 -0.023 0.000 1.128 68 N HN 0.106 nan 8.380 nan 0.000 0.566 69 V N 0.238 120.180 119.914 0.046 0.000 3.477 69 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 69 V C 0.205 176.415 176.094 0.194 0.000 1.433 69 V CA -0.101 62.288 62.300 0.148 0.000 1.052 69 V CB 0.214 32.147 31.823 0.183 0.000 0.895 69 V HN 0.054 nan 8.190 nan 0.000 0.438 70 K N 4.105 124.545 120.400 0.067 0.000 2.336 70 K HA 0.205 4.525 4.320 -0.000 0.000 0.290 70 K C -2.411 174.230 176.600 0.069 0.000 1.067 70 K CA -1.235 55.060 56.287 0.013 0.000 0.962 70 K CB 0.395 32.876 32.500 -0.031 0.000 1.008 70 K HN 0.243 nan 8.250 nan 0.000 0.467 71 P HA -0.004 nan 4.420 nan 0.000 0.271 71 P C -0.288 177.054 177.300 0.070 0.000 1.233 71 P CA -0.107 63.088 63.100 0.158 0.000 0.764 71 P CB 0.839 32.714 31.700 0.291 0.000 0.825 72 R N 2.597 123.133 120.500 0.061 0.000 2.119 72 R HA 0.134 4.474 4.340 -0.000 0.000 0.222 72 R C 0.876 177.202 176.300 0.043 0.000 1.088 72 R CA 0.612 56.735 56.100 0.038 0.000 0.984 72 R CB -0.193 30.126 30.300 0.032 0.000 0.884 72 R HN 0.382 nan 8.270 nan 0.000 0.447 73 M N 1.106 120.742 119.600 0.061 0.000 2.716 73 M HA 0.354 4.834 4.480 -0.000 0.000 0.307 73 M C -0.753 175.598 176.300 0.085 0.000 1.223 73 M CA -0.848 54.491 55.300 0.065 0.000 0.871 73 M CB 2.125 34.761 32.600 0.061 0.000 1.739 73 M HN 0.137 nan 8.290 nan 0.000 0.475 74 E N -0.430 119.822 120.200 0.087 0.000 2.388 74 E HA 0.517 4.867 4.350 -0.000 0.000 0.280 74 E C -1.931 174.730 176.600 0.102 0.000 1.019 74 E CA -0.935 55.527 56.400 0.103 0.000 0.806 74 E CB 2.236 31.997 29.700 0.101 0.000 1.246 74 E HN 0.336 nan 8.360 nan 0.000 0.443 75 V N 2.768 122.743 119.914 0.103 0.000 2.293 75 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 75 V C -0.706 175.462 176.094 0.123 0.000 1.021 75 V CA -0.410 61.955 62.300 0.108 0.000 0.815 75 V CB 0.484 32.354 31.823 0.078 0.000 1.025 75 V HN 0.600 nan 8.190 nan 0.000 0.448 76 R N 4.089 124.692 120.500 0.171 0.000 2.457 76 R HA 0.504 4.844 4.340 -0.000 0.000 0.284 76 R C 0.497 176.951 176.300 0.256 0.000 1.024 76 R CA -0.325 55.895 56.100 0.200 0.000 1.025 76 R CB 1.462 31.886 30.300 0.205 0.000 1.063 76 R HN 0.651 nan 8.270 nan 0.000 0.493 77 S N 0.885 116.713 115.700 0.214 0.000 2.634 77 S HA 0.244 4.714 4.470 -0.000 0.000 0.254 77 S C -0.102 174.649 174.600 0.252 0.000 1.299 77 S CA -0.234 58.073 58.200 0.179 0.000 0.974 77 S CB 0.471 63.742 63.200 0.120 0.000 1.001 77 S HN 0.621 nan 8.310 nan 0.000 0.584 78 R N 1.010 121.571 120.500 0.102 0.000 4.887 78 R HA 0.072 4.412 4.340 -0.000 0.000 0.269 78 R C -1.595 174.650 176.300 -0.091 0.000 0.993 78 R CA -0.580 55.497 56.100 -0.038 0.000 1.421 78 R CB 0.263 30.279 30.300 -0.473 0.000 1.236 78 R HN 0.568 nan 8.270 nan 0.000 0.603 79 R N 2.753 123.205 120.500 -0.080 0.000 2.458 79 R HA 0.146 4.486 4.340 -0.000 0.000 0.303 79 R C -0.587 175.596 176.300 -0.195 0.000 1.013 79 R CA 0.113 56.136 56.100 -0.128 0.000 1.026 79 R CB 0.914 31.163 30.300 -0.084 0.000 0.948 79 R HN 0.306 nan 8.270 nan 0.000 0.417 80 V N 2.248 122.007 119.914 -0.258 0.000 2.380 80 V HA 0.248 4.368 4.120 -0.000 0.000 0.268 80 V C 0.602 176.528 176.094 -0.279 0.000 1.008 80 V CA -0.431 61.696 62.300 -0.289 0.000 0.823 80 V CB 1.279 32.958 31.823 -0.240 0.000 1.053 80 V HN 0.986 nan 8.190 nan 0.000 0.446 81 G N 3.138 111.817 108.800 -0.203 0.000 2.392 81 G HA2 0.144 4.104 3.960 -0.000 0.000 0.290 81 G HA3 0.144 4.104 3.960 -0.000 0.000 0.290 81 G C 0.802 175.605 174.900 -0.162 0.000 1.032 81 G CA 0.261 45.268 45.100 -0.154 0.000 1.269 81 G HN 2.209 nan 8.290 nan 0.000 0.511 82 G N -1.155 107.558 108.800 -0.145 0.000 2.352 82 G HA2 0.408 4.368 3.960 -0.000 0.000 0.283 82 G HA3 0.408 4.368 3.960 -0.000 0.000 0.283 82 G C 0.527 175.315 174.900 -0.186 0.000 0.946 82 G CA 1.200 46.221 45.100 -0.132 0.000 1.317 82 G HN 2.772 nan 8.290 nan 0.000 0.478 83 A N 1.149 123.814 122.820 -0.259 0.000 2.572 83 A HA 0.572 4.892 4.320 -0.000 0.000 0.303 83 A C -0.442 176.891 177.584 -0.417 0.000 1.059 83 A CA -0.723 51.087 52.037 -0.379 0.000 0.788 83 A CB 0.680 19.314 19.000 -0.610 0.000 1.282 83 A HN 0.456 nan 8.150 nan 0.000 0.397 84 N N 2.061 120.605 118.700 -0.259 0.000 2.401 84 N HA 0.262 5.002 4.740 -0.000 0.000 0.255 84 N C -1.329 174.167 175.510 -0.023 0.000 1.110 84 N CA 0.622 53.597 53.050 -0.125 0.000 0.949 84 N CB 0.386 38.847 38.487 -0.044 0.000 1.110 84 N HN 0.629 nan 8.380 nan 0.000 0.490 85 Y N 1.717 121.963 120.300 -0.090 0.000 2.686 85 Y HA 0.102 4.652 4.550 -0.000 0.000 0.331 85 Y C 0.319 176.148 175.900 -0.119 0.000 0.996 85 Y CA -1.222 56.786 58.100 -0.153 0.000 1.293 85 Y CB 1.004 39.433 38.460 -0.051 0.000 1.092 85 Y HN 0.195 nan 8.280 nan 0.000 0.524 86 Q N 2.293 122.107 119.800 0.023 0.000 2.304 86 Q HA 0.071 4.411 4.340 -0.000 0.000 0.301 86 Q C -0.475 175.541 176.000 0.027 0.000 1.063 86 Q CA 0.306 56.126 55.803 0.029 0.000 0.947 86 Q CB 1.300 30.036 28.738 -0.003 0.000 1.201 86 Q HN 0.394 nan 8.270 nan 0.000 0.389 87 V N 5.269 125.245 119.914 0.102 0.000 2.638 87 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 87 V C -2.202 173.976 176.094 0.140 0.000 1.052 87 V CA -1.802 60.567 62.300 0.115 0.000 0.885 87 V CB 2.173 34.068 31.823 0.119 0.000 0.999 87 V HN 0.699 nan 8.190 nan 0.000 0.424 88 P HA 0.392 nan 4.420 nan 0.000 0.271 88 P C -0.949 176.423 177.300 0.121 0.000 1.216 88 P CA -0.138 63.023 63.100 0.101 0.000 0.776 88 P CB 0.989 32.735 31.700 0.077 0.000 0.881 89 M N -1.175 118.491 119.600 0.111 0.000 2.529 89 M HA 0.330 4.810 4.480 -0.000 0.000 0.291 89 M C -1.114 175.233 176.300 0.078 0.000 1.093 89 M CA -0.863 54.504 55.300 0.111 0.000 0.890 89 M CB 1.457 34.156 32.600 0.164 0.000 1.794 89 M HN 0.076 nan 8.290 nan 0.000 0.524 90 E N 1.490 121.727 120.200 0.062 0.000 2.508 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 90 E C -0.728 175.888 176.600 0.027 0.000 1.010 90 E CA 0.023 56.447 56.400 0.040 0.000 0.955 90 E CB 0.883 30.602 29.700 0.032 0.000 0.946 90 E HN 0.427 nan 8.360 nan 0.000 0.454 91 V N 2.953 122.875 119.914 0.013 0.000 2.370 91 V HA 0.064 4.184 4.120 -0.000 0.000 0.279 91 V C 0.274 176.353 176.094 -0.025 0.000 1.029 91 V CA -0.772 61.523 62.300 -0.010 0.000 0.870 91 V CB 1.179 32.992 31.823 -0.017 0.000 0.984 91 V HN 0.812 nan 8.190 nan 0.000 0.451 92 S N 6.814 122.491 115.700 -0.038 0.000 2.573 92 S HA 0.028 4.498 4.470 -0.000 0.000 0.297 92 S C -0.794 173.779 174.600 -0.046 0.000 1.280 92 S CA -0.230 57.945 58.200 -0.041 0.000 1.061 92 S CB 0.357 63.525 63.200 -0.054 0.000 0.812 92 S HN 0.723 nan 8.310 nan 0.000 0.500 93 P HA -0.226 nan 4.420 nan 0.000 0.217 93 P C 1.405 178.676 177.300 -0.050 0.000 1.148 93 P CA 1.387 64.464 63.100 -0.037 0.000 0.828 93 P CB 0.081 31.765 31.700 -0.026 0.000 0.783 94 R N 1.014 121.483 120.500 -0.051 0.000 2.064 94 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 94 R C 2.656 178.908 176.300 -0.080 0.000 1.144 94 R CA 1.674 57.739 56.100 -0.058 0.000 0.932 94 R CB -1.396 28.872 30.300 -0.053 0.000 0.833 94 R HN -0.085 nan 8.270 nan 0.000 0.429 95 R N 0.128 120.576 120.500 -0.088 0.000 2.159 95 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 95 R C 2.308 178.515 176.300 -0.154 0.000 1.131 95 R CA 1.852 57.882 56.100 -0.117 0.000 0.982 95 R CB -0.208 30.029 30.300 -0.104 0.000 0.868 95 R HN 0.523 nan 8.270 nan 0.000 0.453 96 Q N 0.365 120.092 119.800 -0.122 0.000 2.014 96 Q HA -0.293 4.047 4.340 -0.000 0.000 0.207 96 Q C 2.127 178.025 176.000 -0.170 0.000 0.993 96 Q CA 2.306 58.030 55.803 -0.132 0.000 0.850 96 Q CB -0.069 28.622 28.738 -0.078 0.000 0.916 96 Q HN 0.452 nan 8.270 nan 0.000 0.417 97 Q N -0.695 119.029 119.800 -0.128 0.000 2.119 97 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 97 Q C 2.028 177.938 176.000 -0.150 0.000 0.972 97 Q CA 1.504 57.234 55.803 -0.122 0.000 0.847 97 Q CB 0.063 28.755 28.738 -0.077 0.000 0.903 97 Q HN 0.305 nan 8.270 nan 0.000 0.433 98 S N 0.891 116.499 115.700 -0.153 0.000 2.365 98 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 98 S C 1.847 176.295 174.600 -0.253 0.000 1.039 98 S CA 1.268 59.372 58.200 -0.160 0.000 1.033 98 S CB -0.273 62.843 63.200 -0.141 0.000 0.887 98 S HN 0.354 nan 8.310 nan 0.000 0.447 99 L N 1.044 122.031 121.223 -0.393 0.000 1.993 99 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 99 L C 2.883 179.263 176.870 -0.817 0.000 1.074 99 L CA 1.072 55.457 54.840 -0.758 0.000 0.746 99 L CB -1.017 40.423 42.059 -1.032 0.000 0.896 99 L HN 0.329 nan 8.230 nan 0.000 0.435 100 A N 0.587 123.054 122.820 -0.589 0.000 1.893 100 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 100 A C 2.221 179.752 177.584 -0.088 0.000 1.309 100 A CA 2.362 54.247 52.037 -0.254 0.000 0.681 100 A CB -1.218 17.693 19.000 -0.148 0.000 0.842 100 A HN 0.394 nan 8.150 nan 0.000 0.468 101 L N -1.676 119.503 121.223 -0.074 0.000 1.970 101 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 101 L C 2.838 179.760 176.870 0.086 0.000 1.071 101 L CA 2.162 57.053 54.840 0.084 0.000 0.751 101 L CB -0.778 41.343 42.059 0.104 0.000 0.889 101 L HN 0.571 nan 8.230 nan 0.000 0.432 102 R N -0.358 120.118 120.500 -0.040 0.000 2.143 102 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 102 R C 2.268 178.657 176.300 0.148 0.000 1.126 102 R CA 2.540 58.633 56.100 -0.011 0.000 0.927 102 R CB -0.431 29.817 30.300 -0.087 0.000 0.860 102 R HN 0.286 nan 8.270 nan 0.000 0.433 103 W N 0.758 122.071 121.300 0.022 0.000 2.283 103 W HA -0.282 4.378 4.660 -0.000 0.000 0.335 103 W C 2.287 178.836 176.519 0.050 0.000 1.313 103 W CA 1.228 58.588 57.345 0.026 0.000 1.263 103 W CB -1.393 28.078 29.460 0.018 0.000 1.141 103 W HN 0.241 nan 8.180 nan 0.000 0.468 104 L N -0.427 120.999 121.223 0.337 0.000 2.011 104 L HA -0.353 3.987 4.340 -0.000 0.000 0.225 104 L C 2.326 179.346 176.870 0.250 0.000 1.084 104 L CA 2.183 57.195 54.840 0.287 0.000 0.791 104 L CB -1.636 40.644 42.059 0.369 0.000 0.898 104 L HN -0.163 nan 8.230 nan 0.000 0.440 105 V N -0.699 119.332 119.914 0.194 0.000 2.324 105 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 105 V C 2.471 178.606 176.094 0.068 0.000 1.060 105 V CA 2.004 64.333 62.300 0.047 0.000 1.042 105 V CB -0.722 31.031 31.823 -0.118 0.000 0.650 105 V HN 0.522 nan 8.190 nan 0.000 0.450 106 Q N 0.006 119.867 119.800 0.102 0.000 2.020 106 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 106 Q C 2.499 178.542 176.000 0.070 0.000 0.982 106 Q CA 1.875 57.730 55.803 0.087 0.000 0.838 106 Q CB -0.518 28.296 28.738 0.127 0.000 0.899 106 Q HN 0.659 nan 8.270 nan 0.000 0.423 107 A N 1.337 124.208 122.820 0.086 0.000 1.908 107 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 107 A C 2.313 179.939 177.584 0.070 0.000 1.181 107 A CA 1.811 53.884 52.037 0.060 0.000 0.627 107 A CB -0.942 18.097 19.000 0.065 0.000 0.818 107 A HN 0.425 nan 8.150 nan 0.000 0.445 108 A N 0.503 123.382 122.820 0.098 0.000 1.841 108 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 108 A C 1.720 179.344 177.584 0.066 0.000 1.199 108 A CA 1.699 53.796 52.037 0.100 0.000 0.621 108 A CB -0.803 18.276 19.000 0.133 0.000 0.835 108 A HN 0.529 nan 8.150 nan 0.000 0.445 109 N N -0.126 118.604 118.700 0.049 0.000 2.651 109 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 109 N C 1.236 176.763 175.510 0.029 0.000 1.149 109 N CA 0.681 53.750 53.050 0.031 0.000 0.933 109 N CB -0.026 38.472 38.487 0.017 0.000 0.974 109 N HN 0.469 nan 8.380 nan 0.000 0.448 110 Q N -0.035 119.785 119.800 0.034 0.000 2.392 110 Q HA 0.181 4.521 4.340 -0.000 0.000 0.219 110 Q C 0.579 176.596 176.000 0.029 0.000 0.895 110 Q CA 0.079 55.897 55.803 0.025 0.000 0.929 110 Q CB 0.547 29.295 28.738 0.018 0.000 1.077 110 Q HN 0.326 nan 8.270 nan 0.000 0.532 111 R N 1.264 121.789 120.500 0.042 0.000 2.971 111 R HA -0.057 4.282 4.340 -0.000 0.000 0.278 111 R C -1.387 174.939 176.300 0.043 0.000 1.022 111 R CA -0.239 55.891 56.100 0.050 0.000 1.187 111 R CB -0.049 30.297 30.300 0.077 0.000 1.126 111 R HN 0.039 nan 8.270 nan 0.000 0.510 112 P HA 0.020 nan 4.420 nan 0.000 0.259 112 P C -0.788 176.540 177.300 0.046 0.000 1.233 112 P CA 0.390 63.513 63.100 0.039 0.000 0.827 112 P CB 0.366 32.085 31.700 0.033 0.000 1.154 113 E N 1.146 121.386 120.200 0.066 0.000 2.418 113 E HA 0.011 4.361 4.350 -0.000 0.000 0.261 113 E C 0.755 177.375 176.600 0.033 0.000 1.070 113 E CA 0.048 56.486 56.400 0.062 0.000 0.931 113 E CB 0.998 30.750 29.700 0.087 0.000 0.954 113 E HN 0.209 nan 8.360 nan 0.000 0.439 114 R N 1.038 121.552 120.500 0.024 0.000 2.189 114 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 114 R C 0.718 177.022 176.300 0.006 0.000 1.012 114 R CA 0.215 56.323 56.100 0.014 0.000 1.015 114 R CB 0.176 30.485 30.300 0.014 0.000 0.938 114 R HN 0.267 nan 8.270 nan 0.000 0.472 115 R N 1.786 122.284 120.500 -0.003 0.000 3.266 115 R HA 0.219 4.559 4.340 -0.000 0.000 0.224 115 R C 0.905 177.193 176.300 -0.019 0.000 1.525 115 R CA 0.088 56.181 56.100 -0.012 0.000 1.364 115 R CB 0.413 30.702 30.300 -0.019 0.000 1.276 115 R HN 0.155 nan 8.270 nan 0.000 0.660 116 A N 2.686 125.503 122.820 -0.005 0.000 2.028 116 A HA -0.438 3.882 4.320 -0.000 0.000 0.296 116 A C 2.216 179.797 177.584 -0.005 0.000 3.464 116 A CA 2.782 54.820 52.037 0.001 0.000 1.008 116 A CB -1.420 17.584 19.000 0.007 0.000 0.658 116 A HN 0.717 nan 8.150 nan 0.000 0.482 117 A N -1.768 121.049 122.820 -0.006 0.000 1.894 117 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 117 A C 2.289 179.836 177.584 -0.062 0.000 1.237 117 A CA 3.703 55.733 52.037 -0.012 0.000 0.660 117 A CB -1.591 17.396 19.000 -0.022 0.000 0.835 117 A HN 1.281 nan 8.150 nan 0.000 0.461 118 V N -0.056 119.784 119.914 -0.124 0.000 2.236 118 V HA -0.438 3.682 4.120 -0.000 0.000 0.255 118 V C 2.623 178.531 176.094 -0.310 0.000 1.068 118 V CA 2.769 64.888 62.300 -0.302 0.000 1.044 118 V CB -1.029 30.632 31.823 -0.271 0.000 0.653 118 V HN 0.600 nan 8.190 nan 0.000 0.448 119 R N -0.685 119.750 120.500 -0.109 0.000 2.115 119 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 119 R C 2.162 178.500 176.300 0.063 0.000 1.133 119 R CA 2.258 58.363 56.100 0.009 0.000 0.935 119 R CB -0.685 29.638 30.300 0.039 0.000 0.853 119 R HN 0.444 nan 8.270 nan 0.000 0.433 120 I N 0.896 121.516 120.570 0.083 0.000 2.127 120 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 120 I C 2.609 178.817 176.117 0.152 0.000 1.075 120 I CA 1.733 63.146 61.300 0.188 0.000 1.334 120 I CB -0.839 37.323 38.000 0.270 0.000 1.040 120 I HN 0.199 nan 8.210 nan 0.000 0.405 121 A N 0.049 122.896 122.820 0.046 0.000 1.852 121 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 121 A C 2.261 179.916 177.584 0.119 0.000 1.215 121 A CA 2.435 54.483 52.037 0.019 0.000 0.641 121 A CB -1.537 17.404 19.000 -0.097 0.000 0.838 121 A HN 0.581 nan 8.150 nan 0.000 0.450 122 H N -1.570 117.529 119.070 0.049 0.000 2.251 122 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 122 H C 2.291 177.648 175.328 0.049 0.000 1.078 122 H CA 1.395 57.468 56.048 0.041 0.000 1.246 122 H CB -0.088 29.695 29.762 0.035 0.000 1.358 122 H HN 0.588 nan 8.280 nan 0.000 0.488 123 E N 1.311 121.635 120.200 0.205 0.000 2.136 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 123 E C 2.206 178.876 176.600 0.117 0.000 1.019 123 E CA 1.187 57.673 56.400 0.143 0.000 0.819 123 E CB -0.545 29.246 29.700 0.153 0.000 0.739 123 E HN 0.420 nan 8.360 nan 0.000 0.458 124 L N -0.717 120.583 121.223 0.128 0.000 1.989 124 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 124 L C 2.654 179.556 176.870 0.054 0.000 1.071 124 L CA 1.868 56.756 54.840 0.080 0.000 0.749 124 L CB -0.269 41.850 42.059 0.101 0.000 0.890 124 L HN 0.304 nan 8.230 nan 0.000 0.431 125 M N -0.943 118.702 119.600 0.076 0.000 2.067 125 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 125 M C 1.804 178.124 176.300 0.033 0.000 1.069 125 M CA 1.904 57.236 55.300 0.053 0.000 1.117 125 M CB -0.611 32.030 32.600 0.069 0.000 1.334 125 M HN 0.157 nan 8.290 nan 0.000 0.407 126 D N 0.639 121.062 120.400 0.039 0.000 2.133 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 126 D C 1.955 178.265 176.300 0.016 0.000 0.997 126 D CA 1.779 55.791 54.000 0.020 0.000 0.840 126 D CB -0.131 40.684 40.800 0.026 0.000 0.947 126 D HN 0.372 nan 8.370 nan 0.000 0.452 127 A N 0.636 123.469 122.820 0.023 0.000 1.902 127 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 127 A C 2.245 179.825 177.584 -0.006 0.000 1.181 127 A CA 2.091 54.133 52.037 0.009 0.000 0.623 127 A CB -0.973 18.027 19.000 0.001 0.000 0.818 127 A HN 0.238 nan 8.150 nan 0.000 0.443 128 A N -0.036 122.781 122.820 -0.005 0.000 1.852 128 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 128 A C 1.923 179.505 177.584 -0.003 0.000 1.215 128 A CA 1.937 53.970 52.037 -0.007 0.000 0.641 128 A CB -0.926 18.077 19.000 0.005 0.000 0.838 128 A HN 0.624 nan 8.150 nan 0.000 0.450 129 E N -2.049 118.152 120.200 0.001 0.000 2.013 129 E HA -0.029 4.321 4.350 -0.000 0.000 0.202 129 E C 1.364 177.963 176.600 -0.002 0.000 1.018 129 E CA 1.318 57.718 56.400 -0.001 0.000 0.834 129 E CB -0.255 29.444 29.700 -0.002 0.000 0.770 129 E HN 0.797 nan 8.360 nan 0.000 0.459 130 G N 0.272 109.071 108.800 -0.001 0.000 4.251 130 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.221 130 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.221 130 G C -0.000 174.898 174.900 -0.003 0.000 0.836 130 G CA 0.089 45.188 45.100 -0.001 0.000 1.033 130 G HN 0.217 nan 8.290 nan 0.000 0.759 131 K N -0.154 120.244 120.400 -0.003 0.000 2.092 131 K HA 0.853 5.173 4.320 -0.000 0.000 0.256 131 K C 0.689 177.288 176.600 -0.002 0.000 1.041 131 K CA -0.621 55.662 56.287 -0.006 0.000 1.070 131 K CB 0.713 33.208 32.500 -0.009 0.000 1.707 131 K HN 1.522 nan 8.250 nan 0.000 0.750 132 G N -1.036 107.762 108.800 -0.004 0.000 2.850 132 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 132 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 132 G C 0.693 175.588 174.900 -0.008 0.000 1.164 132 G CA -0.301 44.801 45.100 0.004 0.000 0.826 132 G HN 0.895 nan 8.290 nan 0.000 0.586 133 G N 1.181 109.974 108.800 -0.011 0.000 2.550 133 G HA2 0.080 4.040 3.960 -0.000 0.000 0.222 133 G HA3 0.080 4.040 3.960 -0.000 0.000 0.222 133 G C 2.116 176.979 174.900 -0.062 0.000 1.113 133 G CA 2.945 48.021 45.100 -0.039 0.000 0.748 133 G HN 2.174 nan 8.290 nan 0.000 0.585 134 A N 0.281 123.094 122.820 -0.012 0.000 1.836 134 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 134 A C 2.586 180.147 177.584 -0.039 0.000 1.214 134 A CA 2.415 54.461 52.037 0.015 0.000 0.636 134 A CB -1.140 17.908 19.000 0.081 0.000 0.847 134 A HN 0.444 nan 8.150 nan 0.000 0.451 135 V N 0.902 120.812 119.914 -0.006 0.000 2.439 135 V HA -0.342 3.778 4.120 -0.000 0.000 0.253 135 V C 2.545 178.593 176.094 -0.076 0.000 1.074 135 V CA 2.626 64.916 62.300 -0.016 0.000 1.076 135 V CB -0.881 30.941 31.823 -0.002 0.000 0.664 135 V HN 0.726 nan 8.190 nan 0.000 0.461 136 K N 0.539 120.882 120.400 -0.095 0.000 1.977 136 K HA -0.296 4.024 4.320 -0.000 0.000 0.218 136 K C 2.232 178.713 176.600 -0.198 0.000 1.051 136 K CA 2.291 58.508 56.287 -0.117 0.000 0.953 136 K CB -0.294 32.142 32.500 -0.106 0.000 0.727 136 K HN 0.416 nan 8.250 nan 0.000 0.445 137 K N 0.774 120.980 120.400 -0.323 0.000 2.052 137 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 137 K C 2.293 178.538 176.600 -0.591 0.000 1.053 137 K CA 1.871 57.822 56.287 -0.560 0.000 0.934 137 K CB -0.287 31.626 32.500 -0.978 0.000 0.717 137 K HN 0.158 nan 8.250 nan 0.000 0.450 138 K N 1.776 121.869 120.400 -0.511 0.000 2.034 138 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 138 K C 1.754 178.324 176.600 -0.050 0.000 1.051 138 K CA 1.945 58.150 56.287 -0.138 0.000 0.931 138 K CB -0.147 32.409 32.500 0.094 0.000 0.715 138 K HN 0.307 nan 8.250 nan 0.000 0.446 139 E N 0.102 120.262 120.200 -0.066 0.000 2.204 139 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 139 E C 1.679 178.253 176.600 -0.043 0.000 0.989 139 E CA 1.229 57.609 56.400 -0.034 0.000 0.824 139 E CB -0.065 29.615 29.700 -0.032 0.000 0.756 139 E HN 0.430 nan 8.360 nan 0.000 0.477 140 D N 0.503 120.851 120.400 -0.087 0.000 2.085 140 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 140 D C 2.090 178.364 176.300 -0.042 0.000 0.981 140 D CA 0.896 54.852 54.000 -0.073 0.000 0.834 140 D CB -0.244 40.490 40.800 -0.109 0.000 0.992 140 D HN -0.086 nan 8.370 nan 0.000 0.457 141 V N 1.222 121.102 119.914 -0.056 0.000 2.233 141 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 141 V C 2.226 178.352 176.094 0.053 0.000 1.063 141 V CA 2.044 64.360 62.300 0.026 0.000 1.032 141 V CB -0.623 31.271 31.823 0.118 0.000 0.645 141 V HN 0.261 nan 8.190 nan 0.000 0.446 142 E N -0.371 119.865 120.200 0.059 0.000 2.070 142 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 142 E C 2.433 179.055 176.600 0.036 0.000 1.004 142 E CA 1.541 57.976 56.400 0.057 0.000 0.805 142 E CB -0.259 29.472 29.700 0.053 0.000 0.744 142 E HN 0.531 nan 8.360 nan 0.000 0.451 143 R N -0.185 120.326 120.500 0.019 0.000 2.193 143 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 143 R C 2.243 178.553 176.300 0.017 0.000 1.110 143 R CA 0.694 56.801 56.100 0.012 0.000 0.988 143 R CB -0.067 30.232 30.300 -0.001 0.000 0.871 143 R HN 0.198 nan 8.270 nan 0.000 0.458 144 M N 0.289 119.902 119.600 0.022 0.000 2.229 144 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 144 M C 1.264 177.586 176.300 0.036 0.000 1.063 144 M CA 0.850 56.166 55.300 0.026 0.000 1.114 144 M CB -0.661 31.959 32.600 0.033 0.000 1.387 144 M HN 0.053 nan 8.290 nan 0.000 0.420 145 A N -0.210 122.636 122.820 0.044 0.000 2.250 145 A HA 0.272 4.592 4.320 -0.000 0.000 0.283 145 A C 1.048 178.655 177.584 0.039 0.000 1.206 145 A CA -0.179 51.887 52.037 0.049 0.000 0.840 145 A CB 0.261 19.294 19.000 0.055 0.000 1.220 145 A HN 0.526 nan 8.150 nan 0.000 0.505 146 E N -3.214 117.009 120.200 0.037 0.000 3.649 146 E HA -0.345 4.005 4.350 -0.000 0.000 0.305 146 E C 1.047 177.662 176.600 0.025 0.000 0.760 146 E CA 1.823 58.239 56.400 0.026 0.000 1.038 146 E CB -2.002 27.710 29.700 0.021 0.000 1.531 146 E HN 1.026 nan 8.360 nan 0.000 0.459 147 A N -0.267 122.573 122.820 0.033 0.000 2.167 147 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 147 A C 1.354 178.974 177.584 0.059 0.000 1.198 147 A CA 0.405 52.463 52.037 0.035 0.000 0.863 147 A CB 0.220 19.236 19.000 0.028 0.000 0.904 147 A HN 0.235 nan 8.150 nan 0.000 0.484 148 N N -0.843 117.901 118.700 0.073 0.000 2.282 148 N HA 0.073 4.813 4.740 -0.000 0.000 0.240 148 N C 1.134 176.722 175.510 0.130 0.000 1.182 148 N CA -0.233 52.902 53.050 0.141 0.000 0.874 148 N CB 0.504 39.039 38.487 0.080 0.000 1.126 148 N HN 0.278 nan 8.380 nan 0.000 0.516 149 R N 2.032 122.568 120.500 0.061 0.000 2.154 149 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 149 R C 2.013 178.309 176.300 -0.007 0.000 1.155 149 R CA 1.796 57.910 56.100 0.025 0.000 0.979 149 R CB -0.352 29.949 30.300 0.001 0.000 0.869 149 R HN 0.259 nan 8.270 nan 0.000 0.452 150 A N -0.126 122.672 122.820 -0.037 0.000 1.859 150 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 150 A C 0.965 178.407 177.584 -0.236 0.000 1.209 150 A CA 1.666 53.578 52.037 -0.209 0.000 0.639 150 A CB -1.009 17.770 19.000 -0.368 0.000 0.835 150 A HN 0.486 nan 8.150 nan 0.000 0.450 151 Y N -0.001 120.189 120.300 -0.183 0.000 3.040 151 Y HA 0.444 4.994 4.550 -0.000 0.000 0.392 151 Y C 1.560 177.257 175.900 -0.339 0.000 1.105 151 Y CA -0.117 57.742 58.100 -0.401 0.000 1.950 151 Y CB -0.903 37.325 38.460 -0.388 0.000 2.014 151 Y HN 0.338 nan 8.280 nan 0.000 0.433 152 A N -0.021 122.764 122.820 -0.058 0.000 1.963 152 A HA -0.058 4.262 4.320 -0.000 0.000 0.207 152 A C 1.918 179.476 177.584 -0.043 0.000 1.243 152 A CA 0.366 52.398 52.037 -0.009 0.000 0.728 152 A CB -0.561 18.463 19.000 0.040 0.000 0.895 152 A HN 0.684 nan 8.150 nan 0.000 0.467 153 H N -0.727 118.196 119.070 -0.246 0.000 2.550 153 H HA -0.177 4.379 4.556 -0.000 0.000 0.292 153 H C -0.198 175.160 175.328 0.050 0.000 1.072 153 H CA 0.697 56.667 56.048 -0.130 0.000 1.217 153 H CB -1.259 28.408 29.762 -0.159 0.000 1.355 153 H HN 0.681 nan 8.280 nan 0.000 0.586 154 Y N 2.333 122.469 120.300 -0.274 0.000 2.832 154 Y HA 0.197 4.747 4.550 0.000 0.000 0.372 154 Y C 1.042 176.841 175.900 -0.168 0.000 1.238 154 Y CA -1.335 56.611 58.100 -0.256 0.000 1.713 154 Y CB 0.276 38.557 38.460 -0.298 0.000 1.809 154 Y HN -0.015 nan 8.280 nan 0.000 0.472 155 R N 0.700 121.247 120.500 0.079 0.000 1.728 155 R HA -0.097 4.243 4.340 -0.000 0.000 0.114 155 R C 0.107 176.510 176.300 0.172 0.000 0.568 155 R CA 1.061 57.236 56.100 0.126 0.000 1.747 155 R CB -0.317 30.063 30.300 0.134 0.000 0.506 155 R HN 0.517 nan 8.270 nan 0.000 0.707 156 W N 0.000 121.336 121.300 0.060 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.371 57.345 0.043 0.000 1.226 156 W CB 0.000 29.483 29.460 0.039 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535