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 1grj_1_A DATA FIRST_RESID 2 DATA SEQUENCE QAIPMTLRGA EKLREELDFL KSVRRPEIIA AIAEAREHGD LKENAEYHAA DATA SEQUENCE REQQGFCEGR IKDIEAKLSN AQVIDVTKMP NNGRVIFGAT VTVLNLDSDE DATA SEQUENCE EQTYRIVGDD EADFKQNLIS VNSPIARGLI GKEEDDVVVI XXXXXXVEFE DATA SEQUENCE VIKVEYL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 2 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 2 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 3 A N -0.129 122.662 122.820 -0.049 0.000 2.301 3 A HA 0.415 nan 4.320 nan 0.000 0.298 3 A C -1.017 176.518 177.584 -0.082 0.000 1.185 3 A CA -0.416 51.586 52.037 -0.058 0.000 0.830 3 A CB 0.984 19.949 19.000 -0.060 0.000 1.112 3 A HN -0.241 7.879 8.150 -0.051 0.000 0.508 4 I N 3.432 123.952 120.570 -0.084 0.000 2.405 4 I HA 0.233 nan 4.170 nan 0.000 0.280 4 I C -2.209 173.813 176.117 -0.158 0.000 1.027 4 I CA -2.946 58.286 61.300 -0.112 0.000 1.161 4 I CB 1.593 39.548 38.000 -0.076 0.000 1.300 4 I HN 0.293 8.463 8.210 -0.066 0.000 0.463 5 P HA -0.113 nan 4.420 nan 0.000 0.260 5 P C -2.110 174.948 177.300 -0.405 0.000 1.172 5 P CA 0.661 63.440 63.100 -0.535 0.000 0.760 5 P CB -0.210 30.857 31.700 -1.056 0.000 0.773 6 M N 3.807 123.348 119.600 -0.097 0.000 2.365 6 M HA 0.337 nan 4.480 nan 0.000 0.288 6 M C -2.013 174.450 176.300 0.272 0.000 1.152 6 M CA -0.426 54.984 55.300 0.184 0.000 0.948 6 M CB 4.399 37.040 32.600 0.068 0.000 1.729 6 M HN 0.337 8.578 8.290 -0.082 0.000 0.487 7 T N 1.214 115.948 114.554 0.302 0.000 2.882 7 T HA 0.471 nan 4.350 nan 0.000 0.287 7 T C 0.258 175.007 174.700 0.080 0.000 1.014 7 T CA -0.881 61.315 62.100 0.159 0.000 1.049 7 T CB 1.520 70.396 68.868 0.013 0.000 1.001 7 T HN 0.621 9.046 8.240 0.308 0.000 0.525 8 L N 3.660 124.913 121.223 0.050 0.000 1.989 8 L HA -0.367 nan 4.340 nan 0.000 0.211 8 L C 1.127 178.010 176.870 0.022 0.000 1.071 8 L CA 3.685 58.545 54.840 0.032 0.000 0.749 8 L CB -0.419 41.653 42.059 0.023 0.000 0.890 8 L HN 0.629 8.887 8.230 0.048 0.000 0.431 9 R N -1.333 119.174 120.500 0.012 0.000 2.112 9 R HA -0.454 nan 4.340 nan 0.000 0.242 9 R C 2.204 178.512 176.300 0.012 0.000 1.137 9 R CA 3.341 59.444 56.100 0.006 0.000 0.944 9 R CB -0.966 29.330 30.300 -0.005 0.000 0.857 9 R HN 0.086 8.360 8.270 0.006 0.000 0.435 10 G N -2.995 105.817 108.800 0.020 0.000 2.422 10 G HA2 -0.265 nan 3.960 nan 0.000 0.218 10 G HA3 -0.265 nan 3.960 nan 0.000 0.218 10 G C 1.028 175.949 174.900 0.033 0.000 1.146 10 G CA 1.498 46.616 45.100 0.029 0.000 0.769 10 G HN -0.289 8.013 8.290 0.019 0.000 0.547 11 A N 1.631 124.473 122.820 0.038 0.000 1.929 11 A HA -0.177 nan 4.320 nan 0.000 0.216 11 A C 2.032 179.631 177.584 0.025 0.000 1.176 11 A CA 2.700 54.756 52.037 0.033 0.000 0.628 11 A CB -0.600 18.420 19.000 0.033 0.000 0.816 11 A HN 0.299 8.391 8.150 0.042 0.083 0.444 12 E N -1.418 118.795 120.200 0.021 0.000 2.204 12 E HA -0.365 nan 4.350 nan 0.000 0.194 12 E C 2.628 179.238 176.600 0.016 0.000 0.989 12 E CA 2.834 59.244 56.400 0.017 0.000 0.824 12 E CB -0.175 29.533 29.700 0.013 0.000 0.756 12 E HN -0.039 8.334 8.360 0.022 0.000 0.477 13 K N -0.116 120.293 120.400 0.014 0.000 2.103 13 K HA -0.149 nan 4.320 nan 0.000 0.204 13 K C 2.210 178.822 176.600 0.019 0.000 1.052 13 K CA 1.890 58.183 56.287 0.011 0.000 0.945 13 K CB -0.500 32.004 32.500 0.006 0.000 0.722 13 K HN -0.450 7.696 8.250 0.016 0.114 0.443 14 L N -0.403 120.835 121.223 0.024 0.000 2.027 14 L HA -0.279 nan 4.340 nan 0.000 0.206 14 L C 2.096 178.986 176.870 0.033 0.000 1.074 14 L CA 2.689 57.547 54.840 0.029 0.000 0.745 14 L CB -0.389 41.687 42.059 0.029 0.000 0.898 14 L HN -0.244 7.899 8.230 0.024 0.101 0.433 15 R N -2.414 118.104 120.500 0.030 0.000 2.148 15 R HA -0.346 nan 4.340 nan 0.000 0.227 15 R C 2.729 179.052 176.300 0.038 0.000 1.103 15 R CA 3.518 59.636 56.100 0.031 0.000 0.983 15 R CB -0.456 29.859 30.300 0.024 0.000 0.874 15 R HN 0.316 8.602 8.270 0.026 0.000 0.451 16 E N 0.184 120.405 120.200 0.035 0.000 2.017 16 E HA -0.334 nan 4.350 nan 0.000 0.193 16 E C 1.947 178.590 176.600 0.071 0.000 0.997 16 E CA 3.009 59.433 56.400 0.040 0.000 0.804 16 E CB -0.251 29.460 29.700 0.019 0.000 0.757 16 E HN -0.344 7.909 8.360 0.029 0.124 0.448 17 E N -0.095 120.147 120.200 0.070 0.000 2.070 17 E HA -0.345 nan 4.350 nan 0.000 0.197 17 E C 2.470 179.146 176.600 0.127 0.000 1.004 17 E CA 2.865 59.331 56.400 0.110 0.000 0.805 17 E CB 0.042 29.788 29.700 0.077 0.000 0.744 17 E HN -0.701 7.687 8.360 0.047 0.000 0.451 18 L N -1.893 119.378 121.223 0.079 0.000 2.081 18 L HA -0.373 nan 4.340 nan 0.000 0.212 18 L C 1.656 178.562 176.870 0.061 0.000 1.080 18 L CA 3.297 58.173 54.840 0.060 0.000 0.754 18 L CB -0.343 41.740 42.059 0.040 0.000 0.893 18 L HN 0.018 8.287 8.230 0.064 0.000 0.433 19 D N -0.949 119.498 120.400 0.078 0.000 2.097 19 D HA -0.302 nan 4.640 nan 0.000 0.197 19 D C 1.954 178.315 176.300 0.102 0.000 0.984 19 D CA 3.109 57.153 54.000 0.074 0.000 0.826 19 D CB -0.242 40.604 40.800 0.077 0.000 0.973 19 D HN -0.556 7.765 8.370 0.080 0.097 0.460 20 F N 1.062 121.016 119.950 0.005 0.000 2.134 20 F HA -0.289 nan 4.527 nan 0.000 0.299 20 F C 1.353 177.158 175.800 0.007 0.000 1.097 20 F CA 3.296 61.299 58.000 0.006 0.000 1.264 20 F CB 0.231 39.234 39.000 0.005 0.000 1.001 20 F HN -0.792 7.670 8.300 0.270 0.000 0.479 21 L N -1.848 119.356 121.223 -0.031 0.000 2.027 21 L HA -0.546 nan 4.340 nan 0.000 0.206 21 L C 2.156 178.936 176.870 -0.151 0.000 1.074 21 L CA 3.482 58.234 54.840 -0.145 0.000 0.745 21 L CB -0.479 41.585 42.059 0.009 0.000 0.898 21 L HN 0.362 8.685 8.230 0.155 0.000 0.433 22 K N -1.662 118.695 120.400 -0.072 0.000 2.025 22 K HA -0.315 nan 4.320 nan 0.000 0.207 22 K C 2.309 178.861 176.600 -0.079 0.000 1.049 22 K CA 3.302 59.554 56.287 -0.059 0.000 0.933 22 K CB 0.040 32.528 32.500 -0.021 0.000 0.714 22 K HN 0.274 8.400 8.250 -0.027 0.108 0.438 23 S N -3.455 112.198 115.700 -0.078 0.000 2.439 23 S HA -0.057 nan 4.470 nan 0.000 0.224 23 S C 0.802 175.330 174.600 -0.120 0.000 1.029 23 S CA 2.383 60.543 58.200 -0.068 0.000 0.946 23 S CB 0.824 64.016 63.200 -0.014 0.000 0.797 23 S HN 0.003 8.156 8.310 -0.064 0.119 0.504 24 V N 1.691 121.449 119.914 -0.260 0.000 2.735 24 V HA 0.105 nan 4.120 nan 0.000 0.234 24 V C 1.750 177.609 176.094 -0.391 0.000 1.121 24 V CA 2.261 64.364 62.300 -0.327 0.000 1.160 24 V CB 0.567 32.180 31.823 -0.350 0.000 0.908 24 V HN -0.075 7.792 8.190 -0.338 0.120 0.495 25 R N -0.202 119.903 120.500 -0.659 0.000 2.091 25 R HA -0.348 nan 4.340 nan 0.000 0.238 25 R C 1.904 178.077 176.300 -0.210 0.000 1.136 25 R CA 3.649 59.503 56.100 -0.409 0.000 0.959 25 R CB -0.226 29.815 30.300 -0.432 0.000 0.856 25 R HN -0.261 7.344 8.270 -1.108 0.000 0.437 26 R N -0.756 119.633 120.500 -0.185 0.000 2.097 26 R HA -0.228 nan 4.340 nan 0.000 0.236 26 R C -0.794 175.451 176.300 -0.091 0.000 1.135 26 R CA 5.586 61.620 56.100 -0.109 0.000 0.934 26 R CB -1.991 28.256 30.300 -0.087 0.000 0.846 26 R HN 0.064 8.198 8.270 -0.228 0.000 0.431 27 P HA -0.316 nan 4.420 nan 0.000 0.214 27 P C 1.416 178.679 177.300 -0.061 0.000 1.163 27 P CA 3.281 66.341 63.100 -0.067 0.000 0.889 27 P CB -0.558 31.103 31.700 -0.064 0.000 0.790 28 E N -1.896 118.260 120.200 -0.073 0.000 2.130 28 E HA -0.384 nan 4.350 nan 0.000 0.196 28 E C 2.648 179.220 176.600 -0.046 0.000 0.998 28 E CA 2.999 59.366 56.400 -0.055 0.000 0.806 28 E CB -0.161 29.499 29.700 -0.066 0.000 0.738 28 E HN -0.668 7.633 8.360 -0.098 0.000 0.459 29 I N -0.654 119.882 120.570 -0.058 0.000 2.233 29 I HA -0.379 nan 4.170 nan 0.000 0.243 29 I C 1.954 178.033 176.117 -0.065 0.000 1.093 29 I CA 3.917 65.184 61.300 -0.055 0.000 1.380 29 I CB 0.300 38.266 38.000 -0.056 0.000 1.067 29 I HN -0.108 7.938 8.210 -0.073 0.119 0.413 30 I N -0.311 120.222 120.570 -0.062 0.000 2.567 30 I HA -0.359 nan 4.170 nan 0.000 0.257 30 I C 1.218 177.309 176.117 -0.044 0.000 1.184 30 I CA 2.525 63.790 61.300 -0.058 0.000 1.451 30 I CB -1.216 36.755 38.000 -0.047 0.000 1.089 30 I HN 0.052 8.225 8.210 -0.061 0.000 0.441 31 A N -0.560 122.239 122.820 -0.036 0.000 2.021 31 A HA -0.125 nan 4.320 nan 0.000 0.216 31 A C 1.373 178.947 177.584 -0.016 0.000 1.163 31 A CA 2.543 54.567 52.037 -0.022 0.000 0.676 31 A CB -0.874 18.116 19.000 -0.017 0.000 0.818 31 A HN 0.327 8.426 8.150 -0.039 0.028 0.453 32 A N -0.001 122.804 122.820 -0.026 0.000 1.898 32 A HA -0.224 nan 4.320 nan 0.000 0.216 32 A C 1.998 179.567 177.584 -0.026 0.000 1.181 32 A CA 2.842 54.868 52.037 -0.018 0.000 0.620 32 A CB -0.675 18.309 19.000 -0.025 0.000 0.819 32 A HN -0.418 7.570 8.150 -0.036 0.141 0.442 33 I N -2.115 118.412 120.570 -0.072 0.000 2.233 33 I HA -0.509 nan 4.170 nan 0.000 0.243 33 I C 1.706 177.824 176.117 0.002 0.000 1.093 33 I CA 3.635 64.864 61.300 -0.120 0.000 1.380 33 I CB -0.361 37.507 38.000 -0.219 0.000 1.067 33 I HN -0.322 7.842 8.210 -0.077 0.000 0.413 34 A N -0.539 122.281 122.820 -0.001 0.000 1.892 34 A HA -0.417 nan 4.320 nan 0.000 0.218 34 A C 2.028 179.627 177.584 0.026 0.000 1.188 34 A CA 3.462 55.510 52.037 0.018 0.000 0.631 34 A CB -1.183 17.817 19.000 0.000 0.000 0.822 34 A HN -0.138 7.892 8.150 -0.022 0.107 0.447 35 E N -1.624 118.590 120.200 0.023 0.000 2.033 35 E HA -0.312 nan 4.350 nan 0.000 0.199 35 E C 2.814 179.461 176.600 0.077 0.000 1.011 35 E CA 2.606 59.026 56.400 0.034 0.000 0.815 35 E CB -0.222 29.508 29.700 0.050 0.000 0.755 35 E HN -0.414 7.961 8.360 0.014 -0.006 0.451 36 A N -1.554 121.354 122.820 0.146 0.000 2.067 36 A HA -0.183 nan 4.320 nan 0.000 0.219 36 A C 2.574 180.293 177.584 0.225 0.000 1.158 36 A CA 2.490 54.677 52.037 0.250 0.000 0.661 36 A CB -0.549 18.584 19.000 0.222 0.000 0.801 36 A HN -0.292 7.922 8.150 0.106 0.000 0.452 37 R N -2.129 118.486 120.500 0.192 0.000 2.148 37 R HA -0.260 nan 4.340 nan 0.000 0.227 37 R C 2.408 178.701 176.300 -0.012 0.000 1.103 37 R CA 3.007 59.183 56.100 0.127 0.000 0.983 37 R CB -0.239 30.148 30.300 0.145 0.000 0.874 37 R HN -0.084 8.178 8.270 0.176 0.114 0.451 38 E N -1.879 118.252 120.200 -0.115 0.000 2.333 38 E HA -0.195 nan 4.350 nan 0.000 0.198 38 E C 0.924 177.303 176.600 -0.368 0.000 1.007 38 E CA 1.951 58.190 56.400 -0.269 0.000 0.845 38 E CB -0.580 28.899 29.700 -0.369 0.000 0.766 38 E HN -0.473 7.688 8.360 -0.083 0.150 0.507 39 H N -3.835 115.236 119.070 0.002 0.000 2.586 39 H HA 0.138 nan 4.556 nan 0.000 0.273 39 H C 0.626 175.932 175.328 -0.035 0.000 0.997 39 H CA -0.446 55.594 56.048 -0.013 0.000 1.177 39 H CB 0.152 29.908 29.762 -0.009 0.000 1.471 39 H HN -0.675 7.372 8.280 -0.079 0.186 0.538 40 G N 2.582 111.392 108.800 0.016 0.000 2.574 40 G HA2 -0.480 nan 3.960 nan 0.000 0.295 40 G HA3 -0.480 nan 3.960 nan 0.000 0.295 40 G C -0.605 174.260 174.900 -0.058 0.000 1.300 40 G CA -0.175 44.904 45.100 -0.037 0.000 0.944 40 G HN -0.436 7.671 8.290 -0.010 0.178 0.551 41 D N -0.966 119.394 120.400 -0.066 0.000 2.704 41 D HA -0.236 nan 4.640 nan 0.000 0.232 41 D C 1.390 177.613 176.300 -0.129 0.000 1.183 41 D CA 0.435 54.391 54.000 -0.072 0.000 0.647 41 D CB -0.546 40.229 40.800 -0.041 0.000 1.013 41 D HN 0.024 8.360 8.370 -0.055 0.000 0.415 42 L N -0.289 120.810 121.223 -0.207 0.000 2.089 42 L HA -0.336 nan 4.340 nan 0.000 0.213 42 L C 2.251 178.999 176.870 -0.203 0.000 1.079 42 L CA 2.762 57.374 54.840 -0.381 0.000 0.758 42 L CB -0.624 41.111 42.059 -0.540 0.000 0.891 42 L HN -0.172 7.949 8.230 -0.186 -0.002 0.433 43 K N -0.575 119.801 120.400 -0.040 0.000 2.103 43 K HA -0.264 nan 4.320 nan 0.000 0.207 43 K C 1.454 178.136 176.600 0.137 0.000 1.048 43 K CA 2.511 58.870 56.287 0.121 0.000 0.930 43 K CB -0.116 32.414 32.500 0.050 0.000 0.716 43 K HN 0.167 8.348 8.250 -0.071 0.027 0.444 44 E N -4.167 116.019 120.200 -0.023 0.000 2.651 44 E HA 0.111 nan 4.350 nan 0.000 0.208 44 E C -1.425 175.101 176.600 -0.124 0.000 0.997 44 E CA -1.477 54.900 56.400 -0.037 0.000 1.020 44 E CB -0.156 29.536 29.700 -0.013 0.000 1.052 44 E HN -0.389 7.948 8.360 -0.060 -0.013 0.465 45 N N 1.639 120.174 118.700 -0.275 0.000 2.439 45 N HA 0.031 nan 4.740 nan 0.000 0.243 45 N C -0.140 175.194 175.510 -0.293 0.000 1.088 45 N CA -0.558 52.348 53.050 -0.239 0.000 0.940 45 N CB 0.600 38.964 38.487 -0.205 0.000 1.180 45 N HN -0.724 7.241 8.380 -0.363 0.197 0.505 46 A N 6.767 129.512 122.820 -0.125 0.000 1.902 46 A HA -0.259 nan 4.320 nan 0.000 0.217 46 A C 1.880 179.465 177.584 0.001 0.000 1.181 46 A CA 3.410 55.421 52.037 -0.044 0.000 0.623 46 A CB -0.247 18.750 19.000 -0.006 0.000 0.818 46 A HN 0.291 8.387 8.150 -0.091 0.000 0.443 47 E N -1.968 118.235 120.200 0.005 0.000 2.204 47 E HA -0.267 nan 4.350 nan 0.000 0.194 47 E C 2.153 178.784 176.600 0.051 0.000 0.989 47 E CA 2.666 59.085 56.400 0.032 0.000 0.824 47 E CB -0.449 29.270 29.700 0.033 0.000 0.756 47 E HN 0.079 8.507 8.360 -0.014 -0.077 0.477 48 Y N 1.184 121.439 120.300 -0.076 0.000 2.206 48 Y HA -0.343 nan 4.550 nan 0.000 0.292 48 Y C 1.776 177.703 175.900 0.046 0.000 1.123 48 Y CA 3.790 61.862 58.100 -0.046 0.000 1.142 48 Y CB 0.345 38.735 38.460 -0.115 0.000 1.006 48 Y HN -0.575 7.819 8.280 0.085 -0.063 0.518 49 H N -1.576 117.617 119.070 0.205 0.000 2.462 49 H HA -0.227 nan 4.556 nan 0.000 0.292 49 H C 2.431 177.761 175.328 0.002 0.000 1.049 49 H CA 1.564 57.675 56.048 0.105 0.000 1.334 49 H CB -0.647 29.185 29.762 0.117 0.000 1.404 49 H HN -0.072 8.198 8.280 -0.017 0.000 0.544 50 A N -1.368 121.523 122.820 0.119 0.000 1.930 50 A HA -0.145 nan 4.320 nan 0.000 0.215 50 A C 1.498 179.098 177.584 0.027 0.000 1.176 50 A CA 2.885 54.973 52.037 0.085 0.000 0.632 50 A CB -0.922 18.128 19.000 0.083 0.000 0.819 50 A HN 0.178 8.376 8.150 0.108 0.017 0.445 51 A N -1.086 121.714 122.820 -0.035 0.000 1.898 51 A HA -0.214 nan 4.320 nan 0.000 0.216 51 A C 2.074 179.560 177.584 -0.163 0.000 1.181 51 A CA 2.887 54.868 52.037 -0.093 0.000 0.620 51 A CB -0.604 18.314 19.000 -0.138 0.000 0.819 51 A HN -0.393 7.740 8.150 -0.029 0.000 0.442 52 R N -2.105 118.256 120.500 -0.232 0.000 2.115 52 R HA -0.256 nan 4.340 nan 0.000 0.230 52 R C 2.276 178.408 176.300 -0.279 0.000 1.111 52 R CA 2.557 58.505 56.100 -0.253 0.000 0.976 52 R CB -0.305 29.858 30.300 -0.228 0.000 0.870 52 R HN 0.048 8.182 8.270 -0.226 0.000 0.445 53 E N 0.128 120.149 120.200 -0.298 0.000 2.017 53 E HA -0.386 nan 4.350 nan 0.000 0.193 53 E C 2.564 178.575 176.600 -0.983 0.000 0.997 53 E CA 3.339 59.334 56.400 -0.676 0.000 0.804 53 E CB -0.328 29.178 29.700 -0.323 0.000 0.757 53 E HN -0.362 7.801 8.360 -0.169 0.095 0.448 54 Q N -1.541 118.133 119.800 -0.210 0.000 2.152 54 Q HA -0.364 nan 4.340 nan 0.000 0.206 54 Q C 2.428 178.434 176.000 0.011 0.000 0.985 54 Q CA 3.151 59.056 55.803 0.170 0.000 0.863 54 Q CB -0.408 28.428 28.738 0.164 0.000 0.904 54 Q HN -0.348 7.880 8.270 -0.071 0.000 0.422 55 Q N -0.842 118.890 119.800 -0.115 0.000 2.096 55 Q HA -0.310 nan 4.340 nan 0.000 0.204 55 Q C 2.348 178.294 176.000 -0.091 0.000 0.982 55 Q CA 3.085 58.831 55.803 -0.096 0.000 0.850 55 Q CB -0.292 28.370 28.738 -0.127 0.000 0.901 55 Q HN 0.018 8.096 8.270 -0.159 0.097 0.422 56 G N -0.986 107.694 108.800 -0.200 0.000 2.394 56 G HA2 -0.259 nan 3.960 nan 0.000 0.214 56 G HA3 -0.259 nan 3.960 nan 0.000 0.214 56 G C 1.364 176.276 174.900 0.020 0.000 1.176 56 G CA 1.773 46.788 45.100 -0.142 0.000 0.786 56 G HN -0.469 7.531 8.290 -0.339 0.087 0.533 57 F N 2.113 122.058 119.950 -0.008 0.000 2.027 57 F HA -0.337 nan 4.527 nan 0.000 0.297 57 F C 2.425 178.225 175.800 0.000 0.000 1.129 57 F CA 2.553 60.552 58.000 -0.001 0.000 1.195 57 F CB -1.213 37.788 39.000 0.002 0.000 0.960 57 F HN -0.238 7.885 8.300 -0.295 0.000 0.485 58 C N -3.016 116.409 119.300 0.208 0.000 2.450 58 C HA -0.279 nan 4.460 nan 0.000 0.279 58 C C 2.470 177.494 174.990 0.057 0.000 1.335 58 C CA 3.014 62.095 59.018 0.105 0.000 1.749 58 C CB -1.704 26.079 27.740 0.073 0.000 1.963 58 C HN 0.357 8.727 8.230 0.233 0.000 0.501 59 E N -0.279 119.944 120.200 0.038 0.000 2.107 59 E HA -0.228 nan 4.350 nan 0.000 0.191 59 E C 2.491 179.107 176.600 0.027 0.000 0.982 59 E CA 2.801 59.210 56.400 0.015 0.000 0.809 59 E CB -0.577 29.119 29.700 -0.007 0.000 0.756 59 E HN 0.176 8.453 8.360 0.038 0.106 0.459 60 G N -0.349 108.478 108.800 0.045 0.000 2.440 60 G HA2 -0.363 nan 3.960 nan 0.000 0.218 60 G HA3 -0.363 nan 3.960 nan 0.000 0.218 60 G C 1.324 176.251 174.900 0.046 0.000 1.154 60 G CA 2.014 47.142 45.100 0.047 0.000 0.767 60 G HN 0.540 8.864 8.290 0.058 0.000 0.552 61 R N 1.966 122.500 120.500 0.057 0.000 2.127 61 R HA -0.262 nan 4.340 nan 0.000 0.238 61 R C 2.360 178.684 176.300 0.040 0.000 1.134 61 R CA 1.848 57.978 56.100 0.050 0.000 0.975 61 R CB -0.755 29.581 30.300 0.060 0.000 0.865 61 R HN -0.606 7.707 8.270 0.072 0.000 0.447 62 I N -0.747 119.843 120.570 0.033 0.000 2.193 62 I HA -0.496 nan 4.170 nan 0.000 0.240 62 I C 1.159 177.288 176.117 0.019 0.000 1.084 62 I CA 4.001 65.316 61.300 0.024 0.000 1.365 62 I CB -0.144 37.863 38.000 0.012 0.000 1.064 62 I HN -0.432 7.671 8.210 0.035 0.128 0.410 63 K N -0.676 119.734 120.400 0.017 0.000 2.113 63 K HA -0.460 nan 4.320 nan 0.000 0.208 63 K C 2.055 178.664 176.600 0.016 0.000 1.047 63 K CA 3.503 59.798 56.287 0.014 0.000 0.928 63 K CB -0.767 31.741 32.500 0.013 0.000 0.716 63 K HN 0.199 8.460 8.250 0.019 0.000 0.446 64 D N 0.345 120.757 120.400 0.021 0.000 2.097 64 D HA -0.210 nan 4.640 nan 0.000 0.197 64 D C 2.021 178.333 176.300 0.020 0.000 0.984 64 D CA 3.260 57.273 54.000 0.021 0.000 0.826 64 D CB 0.447 41.262 40.800 0.026 0.000 0.973 64 D HN -0.112 8.258 8.370 0.025 0.015 0.460 65 I N 0.296 120.880 120.570 0.023 0.000 2.315 65 I HA -0.550 nan 4.170 nan 0.000 0.248 65 I C 2.041 178.169 176.117 0.019 0.000 1.117 65 I CA 3.709 65.023 61.300 0.024 0.000 1.404 65 I CB -0.069 37.949 38.000 0.030 0.000 1.071 65 I HN -0.339 7.814 8.210 0.026 0.073 0.419 66 E N -0.242 119.967 120.200 0.016 0.000 2.038 66 E HA -0.441 nan 4.350 nan 0.000 0.195 66 E C 2.348 178.953 176.600 0.009 0.000 1.000 66 E CA 3.841 60.248 56.400 0.011 0.000 0.803 66 E CB -0.399 29.306 29.700 0.009 0.000 0.750 66 E HN -0.034 8.336 8.360 0.017 0.000 0.448 67 A N -0.872 121.953 122.820 0.008 0.000 1.851 67 A HA -0.328 nan 4.320 nan 0.000 0.216 67 A C 2.135 179.722 177.584 0.004 0.000 1.195 67 A CA 3.031 55.071 52.037 0.005 0.000 0.622 67 A CB -0.615 18.389 19.000 0.006 0.000 0.831 67 A HN -0.496 7.660 8.150 0.010 0.000 0.444 68 K N -1.383 119.022 120.400 0.008 0.000 2.052 68 K HA -0.348 nan 4.320 nan 0.000 0.215 68 K C 2.619 179.222 176.600 0.006 0.000 1.053 68 K CA 2.914 59.206 56.287 0.008 0.000 0.934 68 K CB -0.313 32.196 32.500 0.015 0.000 0.717 68 K HN -0.299 7.957 8.250 0.011 0.000 0.450 69 L N -5.154 116.075 121.223 0.009 0.000 2.478 69 L HA -0.161 nan 4.340 nan 0.000 0.223 69 L C 0.616 177.487 176.870 0.003 0.000 1.140 69 L CA 1.196 56.041 54.840 0.008 0.000 0.842 69 L CB -0.096 41.971 42.059 0.013 0.000 0.953 69 L HN 0.058 8.189 8.230 0.011 0.107 0.452 70 S N -1.892 113.809 115.700 0.001 0.000 2.436 70 S HA -0.130 nan 4.470 nan 0.000 0.228 70 S C 1.214 175.811 174.600 -0.006 0.000 1.014 70 S CA 2.275 60.474 58.200 -0.001 0.000 0.950 70 S CB 0.508 63.707 63.200 -0.001 0.000 0.784 70 S HN -0.179 7.931 8.310 0.003 0.202 0.504 71 N N 0.971 119.665 118.700 -0.009 0.000 2.356 71 N HA 0.001 nan 4.740 nan 0.000 0.178 71 N C -0.857 174.639 175.510 -0.024 0.000 1.075 71 N CA -0.298 52.742 53.050 -0.017 0.000 0.889 71 N CB 1.044 39.520 38.487 -0.017 0.000 0.999 71 N HN -0.180 8.061 8.380 -0.006 0.135 0.464 72 A N -0.760 122.048 122.820 -0.019 0.000 2.583 72 A HA -0.145 nan 4.320 nan 0.000 0.231 72 A C -0.793 176.769 177.584 -0.036 0.000 1.065 72 A CA 1.168 53.190 52.037 -0.026 0.000 0.760 72 A CB 0.091 19.086 19.000 -0.008 0.000 1.001 72 A HN -0.629 7.515 8.150 -0.011 0.000 0.509 73 Q N 2.545 122.311 119.800 -0.056 0.000 2.771 73 Q HA 0.180 nan 4.340 nan 0.000 0.247 73 Q C -1.574 174.397 176.000 -0.049 0.000 0.986 73 Q CA -1.045 54.720 55.803 -0.063 0.000 0.713 73 Q CB 2.030 30.706 28.738 -0.103 0.000 1.241 73 Q HN 0.179 8.353 8.270 -0.067 0.056 0.488 74 V N 5.883 125.791 119.914 -0.010 0.000 2.381 74 V HA 0.008 nan 4.120 nan 0.000 0.257 74 V C -0.306 175.812 176.094 0.040 0.000 1.057 74 V CA 0.273 62.587 62.300 0.024 0.000 1.013 74 V CB -1.334 30.503 31.823 0.024 0.000 1.069 74 V HN 0.434 8.618 8.190 -0.010 0.000 0.484 75 I N 9.789 130.414 120.570 0.091 0.000 2.365 75 I HA 0.022 nan 4.170 nan 0.000 0.291 75 I C -1.420 174.740 176.117 0.073 0.000 1.004 75 I CA -0.131 61.231 61.300 0.103 0.000 1.311 75 I CB 2.294 40.421 38.000 0.212 0.000 1.401 75 I HN 0.961 9.133 8.210 0.136 0.119 0.491 76 D N 7.991 128.411 120.400 0.032 0.000 2.438 76 D HA 0.146 nan 4.640 nan 0.000 0.257 76 D C 0.418 176.713 176.300 -0.009 0.000 1.148 76 D CA -1.463 52.544 54.000 0.013 0.000 0.902 76 D CB 0.362 41.173 40.800 0.019 0.000 1.062 76 D HN 0.211 8.598 8.370 0.028 0.000 0.518 77 V N -0.411 119.469 119.914 -0.056 0.000 3.241 77 V HA -0.022 nan 4.120 nan 0.000 0.269 77 V C 1.060 177.167 176.094 0.021 0.000 1.151 77 V CA 1.671 63.890 62.300 -0.135 0.000 1.158 77 V CB -0.923 30.691 31.823 -0.349 0.000 0.764 77 V HN 0.383 8.533 8.190 -0.066 0.000 0.508 78 T N 2.182 116.762 114.554 0.044 0.000 3.055 78 T HA -0.069 nan 4.350 nan 0.000 0.265 78 T C 0.937 175.686 174.700 0.082 0.000 1.111 78 T CA 2.721 64.868 62.100 0.078 0.000 1.118 78 T CB -0.333 68.561 68.868 0.044 0.000 0.909 78 T HN -0.288 8.063 8.240 0.016 -0.101 0.501 79 K N -0.755 119.685 120.400 0.067 0.000 2.374 79 K HA 0.103 nan 4.320 nan 0.000 0.196 79 K C -0.529 176.120 176.600 0.082 0.000 1.023 79 K CA 0.067 56.391 56.287 0.062 0.000 1.103 79 K CB 0.633 33.157 32.500 0.040 0.000 0.848 79 K HN -0.411 7.822 8.250 0.050 0.047 0.528 80 M N -0.075 119.607 119.600 0.137 0.000 2.456 80 M HA 0.326 nan 4.480 nan 0.000 0.324 80 M C -2.359 174.075 176.300 0.224 0.000 1.124 80 M CA -2.953 52.455 55.300 0.179 0.000 0.959 80 M CB 0.524 33.245 32.600 0.202 0.000 1.692 80 M HN -0.720 7.605 8.290 0.166 0.065 0.444 81 P HA -0.001 nan 4.420 nan 0.000 0.271 81 P C -1.286 175.976 177.300 -0.064 0.000 1.226 81 P CA -0.248 62.872 63.100 0.033 0.000 0.765 81 P CB 0.233 31.945 31.700 0.022 0.000 0.835 82 N N 2.897 121.435 118.700 -0.270 0.000 2.427 82 N HA -0.170 nan 4.740 nan 0.000 0.269 82 N C -0.674 174.621 175.510 -0.358 0.000 1.235 82 N CA 0.248 52.895 53.050 -0.672 0.000 0.934 82 N CB -0.484 37.624 38.487 -0.630 0.000 1.121 82 N HN 0.152 8.422 8.380 -0.183 0.000 0.480 83 N N 5.043 123.576 118.700 -0.279 0.000 2.333 83 N HA -0.053 nan 4.740 nan 0.000 0.178 83 N C 0.373 175.828 175.510 -0.091 0.000 1.018 83 N CA 0.586 53.581 53.050 -0.091 0.000 0.882 83 N CB 0.565 39.070 38.487 0.030 0.000 0.984 83 N HN 0.261 8.428 8.380 -0.356 0.000 0.434 84 G N -1.589 107.127 108.800 -0.139 0.000 2.179 84 G HA2 -0.308 nan 3.960 nan 0.000 0.220 84 G HA3 -0.308 nan 3.960 nan 0.000 0.220 84 G C -1.710 173.202 174.900 0.021 0.000 0.990 84 G CA -0.172 44.888 45.100 -0.067 0.000 0.646 84 G HN 0.185 8.461 8.290 -0.276 -0.152 0.517 85 R N -0.615 119.931 120.500 0.076 0.000 2.428 85 R HA 0.585 nan 4.340 nan 0.000 0.294 85 R C -0.203 176.206 176.300 0.181 0.000 1.000 85 R CA -0.812 55.355 56.100 0.112 0.000 0.960 85 R CB 1.745 32.107 30.300 0.103 0.000 1.076 85 R HN -0.416 7.832 8.270 0.073 0.066 0.475 86 V N 4.080 124.070 119.914 0.126 0.000 2.455 86 V HA 0.160 nan 4.120 nan 0.000 0.273 86 V C -0.679 175.462 176.094 0.079 0.000 1.045 86 V CA 0.514 62.882 62.300 0.113 0.000 0.976 86 V CB -0.750 31.114 31.823 0.068 0.000 0.993 86 V HN 0.843 8.979 8.190 0.093 0.109 0.475 87 I N 1.207 121.801 120.570 0.040 0.000 3.170 87 I HA 0.613 nan 4.170 nan 0.000 0.312 87 I C -1.385 174.724 176.117 -0.014 0.000 1.085 87 I CA -2.631 58.673 61.300 0.008 0.000 0.999 87 I CB 3.373 41.336 38.000 -0.062 0.000 1.233 87 I HN -0.277 7.954 8.210 0.035 0.000 0.467 88 F N 1.736 121.635 119.950 -0.085 0.000 2.506 88 F HA -0.008 nan 4.527 nan 0.000 0.371 88 F C -0.169 175.565 175.800 -0.111 0.000 1.078 88 F CA 1.259 59.214 58.000 -0.076 0.000 1.195 88 F CB -0.022 38.943 39.000 -0.059 0.000 1.099 88 F HN 0.041 8.449 8.300 0.179 0.000 0.548 89 G N 6.252 114.581 108.800 -0.786 0.000 2.238 89 G HA2 -0.367 nan 3.960 nan 0.000 0.217 89 G HA3 -0.367 nan 3.960 nan 0.000 0.217 89 G C -1.556 173.155 174.900 -0.314 0.000 0.996 89 G CA -0.426 44.333 45.100 -0.568 0.000 0.632 89 G HN -0.243 7.496 8.290 -0.783 0.081 0.503 90 A N 1.457 124.122 122.820 -0.257 0.000 2.346 90 A HA 0.241 nan 4.320 nan 0.000 0.252 90 A C -1.286 176.276 177.584 -0.037 0.000 1.089 90 A CA 0.034 52.005 52.037 -0.109 0.000 0.797 90 A CB 1.144 20.137 19.000 -0.012 0.000 1.047 90 A HN -0.730 7.188 8.150 -0.271 0.070 0.494 91 T N 1.530 116.110 114.554 0.042 0.000 2.758 91 T HA 0.520 nan 4.350 nan 0.000 0.285 91 T C -1.503 173.235 174.700 0.063 0.000 0.981 91 T CA 0.092 62.216 62.100 0.041 0.000 0.965 91 T CB 0.583 69.473 68.868 0.037 0.000 0.927 91 T HN 0.013 8.317 8.240 0.107 0.000 0.448 92 V N 7.827 127.782 119.914 0.068 0.000 2.487 92 V HA 0.627 nan 4.120 nan 0.000 0.298 92 V C -0.640 175.485 176.094 0.052 0.000 1.028 92 V CA -1.409 60.934 62.300 0.072 0.000 0.860 92 V CB 2.102 33.977 31.823 0.086 0.000 0.991 92 V HN 1.008 9.131 8.190 0.083 0.116 0.427 93 T N 9.694 124.265 114.554 0.029 0.000 2.743 93 T HA 0.515 nan 4.350 nan 0.000 0.293 93 T C -1.060 173.666 174.700 0.043 0.000 0.945 93 T CA 0.011 62.112 62.100 0.003 0.000 1.030 93 T CB -0.217 68.650 68.868 -0.001 0.000 0.912 93 T HN 0.119 8.379 8.240 0.034 0.000 0.483 94 V N 5.693 125.643 119.914 0.060 0.000 2.769 94 V HA 0.853 nan 4.120 nan 0.000 0.312 94 V C -2.057 174.146 176.094 0.183 0.000 1.061 94 V CA -2.275 60.107 62.300 0.137 0.000 0.931 94 V CB 2.437 34.349 31.823 0.149 0.000 1.010 94 V HN 1.155 9.351 8.190 0.011 0.000 0.433 95 L N 3.364 124.717 121.223 0.217 0.000 2.349 95 L HA 0.561 nan 4.340 nan 0.000 0.278 95 L C -2.033 174.933 176.870 0.159 0.000 0.996 95 L CA -1.845 53.093 54.840 0.163 0.000 0.825 95 L CB 3.207 45.311 42.059 0.075 0.000 1.243 95 L HN 0.790 9.041 8.230 0.221 0.112 0.412 96 N N 7.445 126.194 118.700 0.083 0.000 2.421 96 N HA 0.087 nan 4.740 nan 0.000 0.260 96 N C 0.741 176.119 175.510 -0.221 0.000 1.173 96 N CA -0.448 52.412 53.050 -0.317 0.000 0.960 96 N CB -0.249 38.086 38.487 -0.254 0.000 1.273 96 N HN 0.393 8.742 8.380 0.140 0.115 0.497 97 L N 5.426 126.519 121.223 -0.217 0.000 2.197 97 L HA -0.424 nan 4.340 nan 0.000 0.215 97 L C 0.797 177.599 176.870 -0.114 0.000 1.095 97 L CA 2.712 57.479 54.840 -0.122 0.000 0.764 97 L CB -0.141 41.861 42.059 -0.096 0.000 0.897 97 L HN 0.032 8.097 8.230 -0.276 0.000 0.436 98 D N -1.182 119.122 120.400 -0.161 0.000 2.196 98 D HA -0.047 nan 4.640 nan 0.000 0.228 98 D C 1.736 177.985 176.300 -0.085 0.000 1.028 98 D CA 1.695 55.627 54.000 -0.113 0.000 0.924 98 D CB -0.293 40.432 40.800 -0.125 0.000 1.025 98 D HN -0.040 8.365 8.370 -0.247 -0.184 0.438 99 S N -0.146 115.501 115.700 -0.088 0.000 2.465 99 S HA -0.255 nan 4.470 nan 0.000 0.241 99 S C 0.914 175.495 174.600 -0.033 0.000 1.000 99 S CA 1.295 59.467 58.200 -0.048 0.000 0.964 99 S CB 0.631 63.811 63.200 -0.032 0.000 0.763 99 S HN -0.347 8.046 8.310 -0.121 -0.155 0.512 100 D N 0.533 120.907 120.400 -0.043 0.000 2.947 100 D HA -0.217 nan 4.640 nan 0.000 0.224 100 D C -1.601 174.700 176.300 0.001 0.000 1.132 100 D CA 1.551 55.538 54.000 -0.022 0.000 0.801 100 D CB -0.362 40.428 40.800 -0.016 0.000 1.097 100 D HN 0.070 8.318 8.370 -0.072 0.079 0.431 101 E N -1.127 119.081 120.200 0.013 0.000 2.052 101 E HA 0.058 nan 4.350 nan 0.000 0.283 101 E C -1.373 175.275 176.600 0.079 0.000 1.071 101 E CA -0.698 55.731 56.400 0.049 0.000 0.851 101 E CB 0.864 30.609 29.700 0.075 0.000 1.066 101 E HN -0.605 7.723 8.360 -0.010 0.026 0.396 102 E N 6.770 126.995 120.200 0.043 0.000 2.134 102 E HA 0.307 nan 4.350 nan 0.000 0.278 102 E C -1.223 175.362 176.600 -0.024 0.000 0.959 102 E CA -0.720 55.697 56.400 0.029 0.000 0.783 102 E CB 1.258 30.965 29.700 0.012 0.000 1.095 102 E HN 0.208 8.584 8.360 0.026 0.000 0.399 103 Q N 4.626 124.381 119.800 -0.075 0.000 2.423 103 Q HA 0.384 nan 4.340 nan 0.000 0.278 103 Q C -2.046 173.738 176.000 -0.360 0.000 1.097 103 Q CA -1.589 54.051 55.803 -0.270 0.000 0.809 103 Q CB 4.917 33.395 28.738 -0.434 0.000 1.391 103 Q HN 0.246 8.505 8.270 -0.019 0.000 0.428 104 T N 3.555 117.856 114.554 -0.421 0.000 2.807 104 T HA 0.628 nan 4.350 nan 0.000 0.279 104 T C -1.497 172.951 174.700 -0.420 0.000 0.993 104 T CA -0.608 61.315 62.100 -0.294 0.000 0.970 104 T CB 1.056 69.843 68.868 -0.135 0.000 0.950 104 T HN 0.093 8.094 8.240 -0.399 0.000 0.441 105 Y N 4.086 124.378 120.300 -0.014 0.000 2.633 105 Y HA 0.521 nan 4.550 nan 0.000 0.339 105 Y C -1.863 174.015 175.900 -0.036 0.000 1.045 105 Y CA -2.166 55.921 58.100 -0.023 0.000 1.098 105 Y CB 5.167 43.605 38.460 -0.036 0.000 1.296 105 Y HN 0.847 9.025 8.280 0.020 0.114 0.494 106 R N 0.831 121.423 120.500 0.152 0.000 2.476 106 R HA 0.630 nan 4.340 nan 0.000 0.305 106 R C -1.397 174.869 176.300 -0.056 0.000 0.965 106 R CA -1.372 54.737 56.100 0.015 0.000 0.867 106 R CB 3.004 33.294 30.300 -0.016 0.000 1.176 106 R HN 0.471 8.860 8.270 0.200 0.000 0.447 107 I N 7.769 128.257 120.570 -0.137 0.000 2.452 107 I HA 0.334 nan 4.170 nan 0.000 0.287 107 I C -0.946 174.900 176.117 -0.452 0.000 1.079 107 I CA 1.263 62.429 61.300 -0.224 0.000 1.387 107 I CB -0.779 37.106 38.000 -0.192 0.000 1.404 107 I HN 0.159 8.295 8.210 -0.123 0.000 0.522 108 V N 1.622 121.354 119.914 -0.303 0.000 3.167 108 V HA 0.768 nan 4.120 nan 0.000 0.310 108 V C -1.757 174.411 176.094 0.124 0.000 1.207 108 V CA -3.344 58.791 62.300 -0.273 0.000 1.059 108 V CB 4.233 35.989 31.823 -0.111 0.000 1.079 108 V HN 0.893 8.889 8.190 -0.153 0.102 0.446 109 G N -2.798 106.191 108.800 0.314 0.000 2.599 109 G HA2 0.162 nan 3.960 nan 0.000 0.264 109 G HA3 0.162 nan 3.960 nan 0.000 0.264 109 G C -0.044 174.936 174.900 0.133 0.000 1.200 109 G CA -0.977 44.300 45.100 0.295 0.000 0.896 109 G HN 0.239 8.688 8.290 0.265 0.000 0.536 110 D N -0.038 120.418 120.400 0.094 0.000 2.158 110 D HA -0.340 nan 4.640 nan 0.000 0.197 110 D C 0.741 177.073 176.300 0.052 0.000 0.995 110 D CA 3.262 57.298 54.000 0.060 0.000 0.846 110 D CB -0.557 40.267 40.800 0.040 0.000 0.941 110 D HN 0.291 8.715 8.370 0.090 0.000 0.456 111 D N -1.979 118.452 120.400 0.051 0.000 2.183 111 D HA -0.107 nan 4.640 nan 0.000 0.203 111 D C 0.920 177.243 176.300 0.039 0.000 0.969 111 D CA 1.792 55.816 54.000 0.040 0.000 0.842 111 D CB -0.294 40.527 40.800 0.036 0.000 0.957 111 D HN 0.133 8.537 8.370 0.057 0.000 0.484 112 E N -1.718 118.511 120.200 0.048 0.000 2.299 112 E HA -0.031 nan 4.350 nan 0.000 0.193 112 E C -0.278 176.341 176.600 0.031 0.000 0.998 112 E CA 0.039 56.460 56.400 0.036 0.000 0.851 112 E CB 0.447 30.170 29.700 0.038 0.000 0.795 112 E HN -0.585 7.797 8.360 0.064 0.016 0.492 113 A N -0.820 122.027 122.820 0.045 0.000 2.567 113 A HA -0.165 nan 4.320 nan 0.000 0.240 113 A C -0.611 177.005 177.584 0.054 0.000 1.053 113 A CA 1.033 53.102 52.037 0.054 0.000 0.755 113 A CB 0.327 19.368 19.000 0.068 0.000 0.978 113 A HN -0.425 7.618 8.150 0.054 0.139 0.507 114 D N 4.836 125.267 120.400 0.052 0.000 2.668 114 D HA 0.063 nan 4.640 nan 0.000 0.247 114 D C -0.231 176.062 176.300 -0.012 0.000 1.268 114 D CA -0.349 53.647 54.000 -0.007 0.000 0.842 114 D CB 0.784 41.564 40.800 -0.034 0.000 1.399 114 D HN -0.108 8.301 8.370 0.064 0.000 0.530 115 F N 1.181 121.129 119.950 -0.003 0.000 2.307 115 F HA -0.238 nan 4.527 nan 0.000 0.301 115 F C 0.499 176.327 175.800 0.046 0.000 1.076 115 F CA 1.695 59.700 58.000 0.008 0.000 1.383 115 F CB -0.149 38.830 39.000 -0.035 0.000 1.055 115 F HN -0.072 8.387 8.300 0.266 0.000 0.526 116 K N -0.440 119.573 120.400 -0.645 0.000 2.148 116 K HA -0.246 nan 4.320 nan 0.000 0.204 116 K C 1.234 177.754 176.600 -0.134 0.000 1.050 116 K CA 2.402 58.443 56.287 -0.411 0.000 0.942 116 K CB -0.424 31.818 32.500 -0.429 0.000 0.724 116 K HN -0.297 7.430 8.250 -0.820 0.032 0.446 117 Q N -2.992 116.751 119.800 -0.094 0.000 2.228 117 Q HA 0.147 nan 4.340 nan 0.000 0.211 117 Q C -0.803 175.220 176.000 0.038 0.000 0.890 117 Q CA -0.969 54.818 55.803 -0.028 0.000 0.953 117 Q CB -0.688 28.027 28.738 -0.038 0.000 1.053 117 Q HN -0.348 7.851 8.270 -0.135 -0.011 0.471 118 N N -3.782 114.990 118.700 0.120 0.000 2.714 118 N HA -0.347 nan 4.740 nan 0.000 0.250 118 N C -1.749 173.927 175.510 0.277 0.000 1.117 118 N CA 1.428 54.648 53.050 0.283 0.000 0.719 118 N CB -1.082 37.485 38.487 0.135 0.000 1.081 118 N HN -0.310 7.946 8.380 0.111 0.191 0.557 119 L N -1.321 119.995 121.223 0.155 0.000 2.295 119 L HA 0.478 nan 4.340 nan 0.000 0.281 119 L C -1.305 175.606 176.870 0.069 0.000 1.018 119 L CA -1.034 53.855 54.840 0.082 0.000 0.841 119 L CB 0.303 42.385 42.059 0.037 0.000 1.218 119 L HN -0.863 7.408 8.230 0.133 0.038 0.424 120 I N -0.387 120.189 120.570 0.010 0.000 2.377 120 I HA 0.506 nan 4.170 nan 0.000 0.293 120 I C -1.384 174.708 176.117 -0.042 0.000 0.987 120 I CA -2.098 59.174 61.300 -0.047 0.000 1.185 120 I CB 2.135 40.002 38.000 -0.222 0.000 1.341 120 I HN 0.893 9.106 8.210 0.006 0.000 0.455 121 S N 5.665 121.360 115.700 -0.008 0.000 2.549 121 S HA 0.034 nan 4.470 nan 0.000 0.286 121 S C 1.454 176.062 174.600 0.014 0.000 1.314 121 S CA 0.096 58.309 58.200 0.022 0.000 1.062 121 S CB 0.788 64.005 63.200 0.029 0.000 0.865 121 S HN 0.225 8.538 8.310 0.005 0.000 0.498 122 V N 0.041 120.007 119.914 0.088 0.000 2.546 122 V HA -0.292 nan 4.120 nan 0.000 0.254 122 V C 1.196 177.311 176.094 0.034 0.000 1.076 122 V CA 2.240 64.601 62.300 0.102 0.000 1.087 122 V CB -1.129 30.835 31.823 0.234 0.000 0.674 122 V HN 1.098 9.295 8.190 0.153 0.085 0.470 123 N N 1.674 120.385 118.700 0.019 0.000 3.229 123 N HA 0.117 nan 4.740 nan 0.000 0.275 123 N C -1.527 173.961 175.510 -0.037 0.000 1.225 123 N CA 0.045 53.090 53.050 -0.008 0.000 1.119 123 N CB -0.746 37.741 38.487 -0.001 0.000 1.392 123 N HN -0.329 8.023 8.380 0.036 0.049 0.520 124 S N 0.738 116.401 115.700 -0.061 0.000 2.547 124 S HA 0.388 nan 4.470 nan 0.000 0.270 124 S C -1.742 172.792 174.600 -0.110 0.000 1.150 124 S CA -1.812 56.325 58.200 -0.106 0.000 0.850 124 S CB 1.320 64.432 63.200 -0.146 0.000 1.118 124 S HN -0.570 7.667 8.310 -0.052 0.042 0.461 125 P HA -0.000 nan 4.420 nan 0.000 0.218 125 P C 1.704 178.924 177.300 -0.133 0.000 1.149 125 P CA 2.006 65.042 63.100 -0.106 0.000 0.817 125 P CB 0.421 32.063 31.700 -0.096 0.000 0.785 126 I N -1.798 118.651 120.570 -0.201 0.000 2.286 126 I HA -0.292 nan 4.170 nan 0.000 0.245 126 I C 0.945 176.937 176.117 -0.208 0.000 1.104 126 I CA 2.069 63.209 61.300 -0.266 0.000 1.397 126 I CB -0.186 37.563 38.000 -0.419 0.000 1.072 126 I HN -0.228 7.833 8.210 -0.220 0.018 0.417 127 A N 0.020 122.731 122.820 -0.180 0.000 1.883 127 A HA -0.382 nan 4.320 nan 0.000 0.217 127 A C 1.886 179.430 177.584 -0.067 0.000 1.186 127 A CA 3.221 55.191 52.037 -0.113 0.000 0.624 127 A CB -0.943 18.009 19.000 -0.080 0.000 0.822 127 A HN -0.589 7.441 8.150 -0.199 0.000 0.444 128 R N -1.768 118.694 120.500 -0.062 0.000 2.080 128 R HA -0.414 nan 4.340 nan 0.000 0.236 128 R C 2.750 179.031 176.300 -0.031 0.000 1.137 128 R CA 3.418 59.496 56.100 -0.036 0.000 0.943 128 R CB 0.003 30.282 30.300 -0.035 0.000 0.846 128 R HN 0.015 8.238 8.270 -0.078 0.000 0.431 129 G N -2.883 105.889 108.800 -0.047 0.000 2.462 129 G HA2 -0.207 nan 3.960 nan 0.000 0.220 129 G HA3 -0.207 nan 3.960 nan 0.000 0.220 129 G C 1.052 175.942 174.900 -0.017 0.000 1.121 129 G CA 1.654 46.738 45.100 -0.027 0.000 0.758 129 G HN -0.019 8.229 8.290 -0.070 0.000 0.559 130 L N -0.080 121.123 121.223 -0.033 0.000 2.253 130 L HA 0.141 nan 4.340 nan 0.000 0.205 130 L C 0.241 177.117 176.870 0.010 0.000 1.078 130 L CA 0.788 55.623 54.840 -0.009 0.000 0.805 130 L CB 0.492 42.539 42.059 -0.019 0.000 0.963 130 L HN -0.744 7.323 8.230 -0.057 0.129 0.459 131 I N -1.583 118.991 120.570 0.006 0.000 2.906 131 I HA -0.644 nan 4.170 nan 0.000 0.302 131 I C 1.050 177.184 176.117 0.029 0.000 1.220 131 I CA 3.011 64.325 61.300 0.023 0.000 1.441 131 I CB -0.994 37.023 38.000 0.028 0.000 1.336 131 I HN 0.097 8.301 8.210 -0.009 0.000 0.565 132 G N 6.524 115.348 108.800 0.040 0.000 2.241 132 G HA2 -0.523 nan 3.960 nan 0.000 0.244 132 G HA3 -0.523 nan 3.960 nan 0.000 0.244 132 G C -0.670 174.255 174.900 0.041 0.000 0.998 132 G CA 0.526 45.650 45.100 0.040 0.000 0.621 132 G HN 0.908 9.116 8.290 0.048 0.110 0.519 133 K N 1.593 122.018 120.400 0.042 0.000 2.318 133 K HA 0.137 nan 4.320 nan 0.000 0.243 133 K C -1.398 175.231 176.600 0.049 0.000 1.047 133 K CA -1.030 55.282 56.287 0.042 0.000 0.937 133 K CB 0.999 33.524 32.500 0.041 0.000 1.225 133 K HN -0.044 8.059 8.250 0.040 0.171 0.506 134 E N -3.839 116.387 120.200 0.044 0.000 2.433 134 E HA 0.435 nan 4.350 nan 0.000 0.278 134 E C -0.993 175.628 176.600 0.035 0.000 0.976 134 E CA -1.836 54.588 56.400 0.041 0.000 0.793 134 E CB 3.339 33.058 29.700 0.032 0.000 1.311 134 E HN -0.420 8.133 8.360 0.041 -0.169 0.460 135 E N 1.656 121.872 120.200 0.028 0.000 2.608 135 E HA -0.513 nan 4.350 nan 0.000 0.259 135 E C -0.298 176.316 176.600 0.023 0.000 0.951 135 E CA 2.576 58.991 56.400 0.024 0.000 0.945 135 E CB 0.053 29.759 29.700 0.010 0.000 0.916 135 E HN -0.233 8.141 8.360 0.023 0.000 0.477 136 D N 1.817 122.234 120.400 0.029 0.000 2.074 136 D HA -0.361 nan 4.640 nan 0.000 0.214 136 D C -0.405 175.915 176.300 0.033 0.000 1.279 136 D CA 2.528 56.544 54.000 0.027 0.000 1.539 136 D CB 0.082 40.894 40.800 0.019 0.000 1.415 136 D HN 0.717 9.107 8.370 0.034 0.000 0.630 137 D N 1.606 122.027 120.400 0.036 0.000 2.586 137 D HA -0.131 nan 4.640 nan 0.000 0.234 137 D C -0.753 175.579 176.300 0.053 0.000 1.132 137 D CA 1.507 55.531 54.000 0.040 0.000 0.860 137 D CB 0.646 41.471 40.800 0.041 0.000 1.159 137 D HN -0.556 7.745 8.370 0.034 0.090 0.490 138 V N 3.003 122.946 119.914 0.050 0.000 2.481 138 V HA 0.502 nan 4.120 nan 0.000 0.286 138 V C -0.389 175.747 176.094 0.070 0.000 1.042 138 V CA -0.945 61.392 62.300 0.062 0.000 0.928 138 V CB 1.335 33.182 31.823 0.041 0.000 0.986 138 V HN -0.245 7.969 8.190 0.040 0.000 0.462 139 V N 4.927 124.903 119.914 0.104 0.000 2.525 139 V HA 0.534 nan 4.120 nan 0.000 0.299 139 V C -1.414 174.761 176.094 0.135 0.000 1.034 139 V CA -1.453 60.908 62.300 0.102 0.000 0.863 139 V CB 3.030 34.906 31.823 0.087 0.000 0.999 139 V HN 0.680 8.954 8.190 0.140 0.000 0.423 140 V N 9.178 129.145 119.914 0.089 0.000 2.670 140 V HA 0.154 nan 4.120 nan 0.000 0.344 140 V C -0.185 175.965 176.094 0.094 0.000 1.648 140 V CA -0.495 61.852 62.300 0.079 0.000 1.673 140 V CB -1.809 30.041 31.823 0.044 0.000 1.382 140 V HN 0.548 8.778 8.190 0.067 0.000 0.503 149 E N 0.164 120.292 120.200 -0.120 0.000 2.248 149 E HA 0.417 nan 4.350 nan 0.000 0.267 149 E C -1.683 174.763 176.600 -0.258 0.000 0.877 149 E CA -0.888 55.479 56.400 -0.056 0.000 0.759 149 E CB 2.937 32.615 29.700 -0.037 0.000 1.182 149 E HN 0.094 8.318 8.360 -0.227 0.000 0.418 150 F N 1.705 121.668 119.950 0.022 0.000 2.593 150 F HA 0.549 nan 4.527 nan 0.000 0.320 150 F C -1.801 174.015 175.800 0.027 0.000 1.060 150 F CA -1.454 56.564 58.000 0.030 0.000 0.940 150 F CB 4.671 43.698 39.000 0.045 0.000 1.268 150 F HN 0.383 8.884 8.300 0.337 0.000 0.475 151 E N 0.435 120.763 120.200 0.214 0.000 2.183 151 E HA 0.647 nan 4.350 nan 0.000 0.271 151 E C -1.662 175.017 176.600 0.131 0.000 0.919 151 E CA -2.336 54.141 56.400 0.128 0.000 0.781 151 E CB 3.721 33.465 29.700 0.074 0.000 1.140 151 E HN 0.766 9.141 8.360 0.226 0.120 0.402 152 V N 6.692 126.664 119.914 0.097 0.000 2.338 152 V HA 0.438 nan 4.120 nan 0.000 0.255 152 V C -0.123 176.006 176.094 0.058 0.000 1.082 152 V CA -1.017 61.331 62.300 0.079 0.000 0.951 152 V CB -0.743 31.120 31.823 0.067 0.000 1.102 152 V HN 0.444 8.686 8.190 0.086 0.000 0.489 153 I N 9.620 130.223 120.570 0.056 0.000 2.361 153 I HA -0.189 nan 4.170 nan 0.000 0.251 153 I C 0.417 176.548 176.117 0.023 0.000 1.133 153 I CA 1.551 62.873 61.300 0.036 0.000 1.413 153 I CB -0.829 37.191 38.000 0.033 0.000 1.073 153 I HN 0.407 8.659 8.210 0.069 0.000 0.424 154 K N -2.908 117.507 120.400 0.025 0.000 2.589 154 K HA 0.228 nan 4.320 nan 0.000 0.265 154 K C -2.440 174.176 176.600 0.026 0.000 0.935 154 K CA -0.519 55.777 56.287 0.015 0.000 0.850 154 K CB 3.492 35.996 32.500 0.007 0.000 1.372 154 K HN -0.786 7.485 8.250 0.035 0.000 0.420 155 V N 4.584 124.510 119.914 0.019 0.000 2.444 155 V HA 0.609 nan 4.120 nan 0.000 0.294 155 V C -1.742 174.365 176.094 0.022 0.000 1.022 155 V CA -1.156 61.173 62.300 0.049 0.000 0.850 155 V CB 1.229 33.092 31.823 0.066 0.000 0.992 155 V HN 0.244 8.750 8.190 -0.001 -0.317 0.426 156 E N 7.004 127.254 120.200 0.083 0.000 2.248 156 E HA 0.412 nan 4.350 nan 0.000 0.267 156 E C -1.808 174.949 176.600 0.263 0.000 0.877 156 E CA -2.127 54.319 56.400 0.078 0.000 0.759 156 E CB 4.658 34.384 29.700 0.042 0.000 1.182 156 E HN 0.435 8.860 8.360 0.109 0.000 0.418 157 Y N 3.843 124.140 120.300 -0.006 0.000 2.595 157 Y HA 0.269 nan 4.550 nan 0.000 0.336 157 Y C -1.148 174.747 175.900 -0.008 0.000 0.996 157 Y CA -1.919 56.176 58.100 -0.007 0.000 1.260 157 Y CB -1.373 37.087 38.460 0.000 0.000 1.108 157 Y HN 0.379 8.720 8.280 0.101 0.000 0.509 158 L N 0.000 121.301 121.223 0.129 0.000 2.949 158 L HA 0.000 nan 4.340 nan 0.000 0.249 158 L CA 0.000 54.877 54.840 0.062 0.000 0.813 158 L CB 0.000 42.084 42.059 0.041 0.000 0.961 158 L HN 0.000 8.299 8.230 0.116 0.000 0.502