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 1eks_1_A DATA FIRST_RESID 15 DATA SEQUENCE MVDVSAKAET VREARAEAFV TMRSETLAMI IDGRHHKGDV FATARIAGIQ DATA SEQUENCE AAKRTWDLIP LCHPLMLSKV EVNLQAEPEH NRVRIETLCR LTGKTGVEME DATA SEQUENCE ALTAASVAAL TIYAMCKAVQ KDMVIGPVRL LAKSXXKSGD FK 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.334 176.300 0.057 0.000 1.140 15 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 15 M CB 0.000 32.447 32.600 -0.254 0.000 1.302 16 V N 1.309 121.289 119.914 0.111 0.000 2.686 16 V HA 0.207 4.327 4.120 0.000 0.000 0.295 16 V C 0.268 176.463 176.094 0.169 0.000 1.055 16 V CA 0.078 62.452 62.300 0.123 0.000 1.050 16 V CB 1.114 32.995 31.823 0.096 0.000 0.984 16 V HN 0.881 nan 8.190 nan 0.000 0.482 17 D N 2.204 122.654 120.400 0.082 0.000 2.443 17 D HA 0.138 4.779 4.640 0.000 0.000 0.239 17 D C 0.621 176.901 176.300 -0.032 0.000 1.136 17 D CA 0.333 54.352 54.000 0.031 0.000 0.879 17 D CB 1.405 42.212 40.800 0.012 0.000 1.195 17 D HN 0.436 nan 8.370 nan 0.000 0.443 18 V N 0.090 119.928 119.914 -0.127 0.000 3.432 18 V HA 0.108 4.228 4.120 0.000 0.000 0.298 18 V C 1.418 177.442 176.094 -0.117 0.000 1.464 18 V CA 0.513 62.714 62.300 -0.165 0.000 1.046 18 V CB -0.101 31.517 31.823 -0.341 0.000 0.887 18 V HN 0.452 nan 8.190 nan 0.000 0.441 19 S N 1.349 116.998 115.700 -0.086 0.000 2.447 19 S HA 0.115 4.585 4.470 0.000 0.000 0.233 19 S C 1.855 176.428 174.600 -0.044 0.000 1.006 19 S CA 1.158 59.321 58.200 -0.062 0.000 0.957 19 S CB -0.197 62.974 63.200 -0.047 0.000 0.773 19 S HN 1.028 nan 8.310 nan 0.000 0.507 20 A N 2.494 125.292 122.820 -0.037 0.000 1.935 20 A HA 0.229 4.549 4.320 0.000 0.000 0.211 20 A C 0.815 178.383 177.584 -0.026 0.000 1.388 20 A CA 0.596 52.618 52.037 -0.026 0.000 0.600 20 A CB -0.616 18.373 19.000 -0.019 0.000 1.011 20 A HN 0.325 nan 8.150 nan 0.000 0.481 21 K N 0.505 120.891 120.400 -0.023 0.000 2.436 21 K HA 0.557 4.877 4.320 0.000 0.000 0.282 21 K C -0.420 176.165 176.600 -0.026 0.000 1.044 21 K CA 1.153 57.428 56.287 -0.020 0.000 1.028 21 K CB 0.247 32.739 32.500 -0.014 0.000 0.919 21 K HN 0.727 nan 8.250 nan 0.000 0.474 22 A N 2.402 125.208 122.820 -0.023 0.000 2.601 22 A HA 0.685 5.005 4.320 0.000 0.000 0.291 22 A C -1.447 176.126 177.584 -0.019 0.000 1.075 22 A CA -0.809 51.213 52.037 -0.026 0.000 0.671 22 A CB 0.979 19.959 19.000 -0.035 0.000 1.277 22 A HN 0.462 nan 8.150 nan 0.000 0.417 23 E N -0.486 119.703 120.200 -0.018 0.000 7.334 23 E HA 0.020 4.370 4.350 0.000 0.000 0.208 23 E C -0.380 176.216 176.600 -0.007 0.000 0.948 23 E CA 1.590 57.982 56.400 -0.013 0.000 1.626 23 E CB -1.785 27.908 29.700 -0.012 0.000 0.908 23 E HN 2.021 nan 8.360 nan 0.000 0.271 24 T N -2.946 111.606 114.554 -0.004 0.000 2.717 24 T HA 0.354 4.704 4.350 0.000 0.000 0.315 24 T C -0.500 174.202 174.700 0.004 0.000 1.746 24 T CA -0.730 61.370 62.100 0.001 0.000 1.001 24 T CB 1.149 70.019 68.868 0.004 0.000 1.673 24 T HN 0.155 nan 8.240 nan 0.000 0.498 25 V N 2.470 122.389 119.914 0.009 0.000 2.372 25 V HA 0.437 4.557 4.120 0.000 0.000 0.261 25 V C 0.208 176.312 176.094 0.016 0.000 1.055 25 V CA -0.492 61.816 62.300 0.012 0.000 0.930 25 V CB -0.026 31.806 31.823 0.015 0.000 1.031 25 V HN 0.611 nan 8.190 nan 0.000 0.479 26 R N 3.918 124.427 120.500 0.015 0.000 2.486 26 R HA 0.702 5.042 4.340 0.000 0.000 0.286 26 R C -0.188 176.123 176.300 0.018 0.000 0.999 26 R CA -0.478 55.633 56.100 0.017 0.000 0.993 26 R CB 1.653 31.962 30.300 0.015 0.000 1.084 26 R HN 0.861 nan 8.270 nan 0.000 0.487 27 E N 0.099 120.310 120.200 0.019 0.000 2.375 27 E HA 0.641 4.991 4.350 0.000 0.000 0.280 27 E C -1.968 174.634 176.600 0.003 0.000 0.972 27 E CA -0.679 55.729 56.400 0.013 0.000 0.782 27 E CB 2.081 31.793 29.700 0.020 0.000 1.229 27 E HN 0.647 nan 8.360 nan 0.000 0.439 28 A N 3.051 125.865 122.820 -0.010 0.000 2.594 28 A HA 0.803 5.123 4.320 0.000 0.000 0.295 28 A C -1.460 176.097 177.584 -0.044 0.000 1.071 28 A CA -0.756 51.265 52.037 -0.027 0.000 0.685 28 A CB 1.696 20.686 19.000 -0.017 0.000 1.285 28 A HN 0.568 nan 8.150 nan 0.000 0.405 29 R N 0.111 120.570 120.500 -0.068 0.000 2.575 29 R HA 0.760 5.100 4.340 0.000 0.000 0.293 29 R C -0.519 175.731 176.300 -0.083 0.000 0.983 29 R CA -0.383 55.668 56.100 -0.083 0.000 0.887 29 R CB 2.399 32.631 30.300 -0.113 0.000 1.184 29 R HN 1.088 nan 8.270 nan 0.000 0.445 30 A N 1.902 124.673 122.820 -0.081 0.000 2.485 30 A HA 0.702 5.022 4.320 0.000 0.000 0.292 30 A C -1.202 176.318 177.584 -0.107 0.000 1.147 30 A CA -0.755 51.234 52.037 -0.080 0.000 0.750 30 A CB 1.773 20.734 19.000 -0.065 0.000 1.331 30 A HN 0.839 nan 8.150 nan 0.000 0.419 31 E N -0.427 119.707 120.200 -0.111 0.000 2.383 31 E HA 0.773 5.123 4.350 0.000 0.000 0.275 31 E C -0.897 175.582 176.600 -0.201 0.000 0.918 31 E CA -0.828 55.455 56.400 -0.194 0.000 0.764 31 E CB 2.109 31.683 29.700 -0.210 0.000 1.252 31 E HN 1.347 nan 8.360 nan 0.000 0.449 32 A N 1.742 124.354 122.820 -0.347 0.000 2.556 32 A HA 0.788 5.108 4.320 0.000 0.000 0.294 32 A C -1.833 175.463 177.584 -0.479 0.000 1.091 32 A CA -0.785 51.103 52.037 -0.248 0.000 0.704 32 A CB 1.132 20.045 19.000 -0.146 0.000 1.300 32 A HN 0.487 nan 8.150 nan 0.000 0.406 33 F N 0.077 120.012 119.950 -0.026 0.000 2.569 33 F HA 0.577 5.104 4.527 0.000 0.000 0.312 33 F C -0.291 175.512 175.800 0.005 0.000 1.109 33 F CA -0.649 57.342 58.000 -0.015 0.000 0.919 33 F CB 2.694 41.684 39.000 -0.016 0.000 1.211 33 F HN 0.319 nan 8.300 nan 0.000 0.446 34 V N 2.102 122.128 119.914 0.187 0.000 2.378 34 V HA 0.436 4.556 4.120 0.000 0.000 0.288 34 V C -0.276 175.910 176.094 0.154 0.000 1.016 34 V CA -0.615 61.778 62.300 0.155 0.000 0.840 34 V CB 1.601 33.497 31.823 0.122 0.000 0.994 34 V HN 0.788 nan 8.190 nan 0.000 0.431 35 T N 7.843 122.475 114.554 0.131 0.000 2.837 35 T HA 0.776 5.126 4.350 0.000 0.000 0.285 35 T C -0.110 174.634 174.700 0.073 0.000 0.984 35 T CA -0.255 61.903 62.100 0.096 0.000 1.049 35 T CB 0.866 69.774 68.868 0.066 0.000 0.947 35 T HN 0.784 nan 8.240 nan 0.000 0.472 36 M N 0.790 120.425 119.600 0.058 0.000 2.924 36 M HA 0.623 5.103 4.480 0.000 0.000 0.271 36 M C -0.939 175.377 176.300 0.027 0.000 1.280 36 M CA -1.330 53.989 55.300 0.031 0.000 0.813 36 M CB 1.681 34.295 32.600 0.022 0.000 1.658 36 M HN 0.185 nan 8.290 nan 0.000 0.467 37 R N 0.680 121.187 120.500 0.011 0.000 2.707 37 R HA 0.271 4.611 4.340 0.000 0.000 0.270 37 R C 1.297 177.606 176.300 0.014 0.000 1.083 37 R CA 0.522 56.628 56.100 0.009 0.000 1.182 37 R CB 0.681 30.980 30.300 -0.001 0.000 1.084 37 R HN 0.947 nan 8.270 nan 0.000 0.528 38 S N 0.915 116.623 115.700 0.012 0.000 2.382 38 S HA -0.169 4.301 4.470 0.000 0.000 0.228 38 S C 1.366 175.970 174.600 0.006 0.000 1.027 38 S CA 1.195 59.402 58.200 0.012 0.000 0.991 38 S CB -0.177 63.028 63.200 0.007 0.000 0.823 38 S HN 0.595 nan 8.310 nan 0.000 0.469 39 E N 1.296 121.496 120.200 0.000 0.000 2.150 39 E HA -0.021 4.330 4.350 0.000 0.000 0.193 39 E C 2.195 178.790 176.600 -0.008 0.000 0.985 39 E CA 1.491 57.887 56.400 -0.006 0.000 0.814 39 E CB -0.648 29.047 29.700 -0.009 0.000 0.752 39 E HN 0.565 nan 8.360 nan 0.000 0.466 40 T N 1.200 115.750 114.554 -0.007 0.000 2.701 40 T HA -0.130 4.220 4.350 0.000 0.000 0.263 40 T C 1.762 176.465 174.700 0.005 0.000 1.040 40 T CA 0.926 63.021 62.100 -0.010 0.000 1.147 40 T CB -0.306 68.551 68.868 -0.017 0.000 0.865 40 T HN 0.038 nan 8.240 nan 0.000 0.426 41 L N 1.471 122.706 121.223 0.019 0.000 2.083 41 L HA 0.056 4.396 4.340 0.000 0.000 0.209 41 L C 2.605 179.484 176.870 0.015 0.000 1.083 41 L CA 1.722 56.584 54.840 0.036 0.000 0.752 41 L CB -1.027 41.063 42.059 0.052 0.000 0.899 41 L HN 0.240 nan 8.230 nan 0.000 0.433 42 A N -0.659 122.164 122.820 0.004 0.000 1.908 42 A HA -0.274 4.047 4.320 0.000 0.000 0.218 42 A C 2.274 179.846 177.584 -0.020 0.000 1.181 42 A CA 2.323 54.356 52.037 -0.007 0.000 0.627 42 A CB -0.553 18.443 19.000 -0.007 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.445 43 M N -1.084 118.503 119.600 -0.021 0.000 2.086 43 M HA -0.108 4.372 4.480 0.000 0.000 0.261 43 M C 2.230 178.505 176.300 -0.043 0.000 1.067 43 M CA 1.508 56.789 55.300 -0.031 0.000 1.116 43 M CB -0.636 31.947 32.600 -0.028 0.000 1.348 43 M HN 0.408 nan 8.290 nan 0.000 0.407 44 I N 0.776 121.324 120.570 -0.036 0.000 2.091 44 I HA -0.347 3.823 4.170 0.000 0.000 0.239 44 I C 2.358 178.373 176.117 -0.169 0.000 1.061 44 I CA 1.619 62.879 61.300 -0.066 0.000 1.317 44 I CB -0.303 37.704 38.000 0.012 0.000 1.031 44 I HN 0.218 nan 8.210 nan 0.000 0.401 45 I N 0.305 120.784 120.570 -0.151 0.000 2.194 45 I HA -0.335 3.835 4.170 0.000 0.000 0.246 45 I C 1.673 177.728 176.117 -0.102 0.000 1.093 45 I CA 1.518 62.713 61.300 -0.175 0.000 1.355 45 I CB -0.412 37.541 38.000 -0.078 0.000 1.046 45 I HN 0.283 nan 8.210 nan 0.000 0.413 46 D N -0.232 120.139 120.400 -0.049 0.000 2.340 46 D HA 0.148 4.788 4.640 0.000 0.000 0.220 46 D C 0.953 177.289 176.300 0.059 0.000 1.039 46 D CA 0.924 54.928 54.000 0.007 0.000 0.866 46 D CB 0.384 41.178 40.800 -0.010 0.000 0.913 46 D HN 0.495 nan 8.370 nan 0.000 0.523 47 G N -0.041 108.800 108.800 0.068 0.000 1.829 47 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 47 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 47 G C -0.275 174.625 174.900 0.000 0.000 1.627 47 G CA -0.498 44.590 45.100 -0.019 0.000 1.390 47 G HN 0.298 nan 8.290 nan 0.000 0.458 48 R N 1.053 121.463 120.500 -0.150 0.000 2.811 48 R HA 0.447 4.787 4.340 0.000 0.000 0.265 48 R C 0.904 177.074 176.300 -0.217 0.000 1.026 48 R CA 0.440 56.334 56.100 -0.343 0.000 1.142 48 R CB -0.187 29.759 30.300 -0.589 0.000 1.027 48 R HN 0.711 nan 8.270 nan 0.000 0.465 49 H N -1.173 117.840 119.070 -0.095 0.000 2.921 49 H HA -0.237 4.319 4.556 0.000 0.000 0.281 49 H C 0.305 175.471 175.328 -0.270 0.000 1.165 49 H CA 1.126 57.078 56.048 -0.160 0.000 1.151 49 H CB -1.395 28.250 29.762 -0.194 0.000 1.311 49 H HN 0.682 nan 8.280 nan 0.000 0.361 50 H N 0.044 119.124 119.070 0.017 0.000 4.873 50 H HA 0.207 4.763 4.556 0.000 0.000 0.150 50 H C 1.772 177.100 175.328 0.001 0.000 1.395 50 H CA 0.254 56.309 56.048 0.011 0.000 0.838 50 H CB 0.638 30.396 29.762 -0.007 0.000 1.471 50 H HN 0.074 nan 8.280 nan 0.000 0.374 51 K N 0.212 120.715 120.400 0.170 0.000 2.157 51 K HA 0.175 4.495 4.320 0.000 0.000 0.207 51 K C 1.216 177.843 176.600 0.045 0.000 1.030 51 K CA 0.751 57.085 56.287 0.079 0.000 0.965 51 K CB -0.212 32.319 32.500 0.052 0.000 0.877 51 K HN 0.365 nan 8.250 nan 0.000 0.460 52 G N 3.501 112.321 108.800 0.034 0.000 4.662 52 G HA2 0.058 4.018 3.960 0.000 0.000 0.328 52 G HA3 0.058 4.018 3.960 0.000 0.000 0.328 52 G C -1.120 173.790 174.900 0.017 0.000 1.451 52 G CA -0.363 44.750 45.100 0.021 0.000 1.154 52 G HN 0.041 nan 8.290 nan 0.000 0.547 53 D N 1.437 121.844 120.400 0.011 0.000 2.426 53 D HA -0.023 4.617 4.640 0.000 0.000 0.261 53 D C 1.632 177.950 176.300 0.031 0.000 1.245 53 D CA -0.088 53.904 54.000 -0.013 0.000 0.917 53 D CB 1.351 42.117 40.800 -0.056 0.000 1.123 53 D HN 0.035 nan 8.370 nan 0.000 0.508 54 V N 5.027 124.970 119.914 0.049 0.000 2.324 54 V HA -0.291 3.829 4.120 0.000 0.000 0.250 54 V C 2.038 178.278 176.094 0.243 0.000 1.060 54 V CA 1.372 63.747 62.300 0.126 0.000 1.042 54 V CB -0.617 31.290 31.823 0.141 0.000 0.650 54 V HN 0.550 nan 8.190 nan 0.000 0.450 55 F N 0.695 120.618 119.950 -0.044 0.000 2.134 55 F HA -0.130 4.397 4.527 0.000 0.000 0.299 55 F C 2.403 178.176 175.800 -0.045 0.000 1.097 55 F CA 1.033 59.004 58.000 -0.048 0.000 1.264 55 F CB -1.373 37.585 39.000 -0.069 0.000 1.001 55 F HN 0.133 nan 8.300 nan 0.000 0.479 56 A N -0.597 122.309 122.820 0.144 0.000 1.898 56 A HA -0.147 4.173 4.320 0.000 0.000 0.216 56 A C 2.276 179.883 177.584 0.040 0.000 1.181 56 A CA 2.125 54.201 52.037 0.064 0.000 0.620 56 A CB -1.245 17.775 19.000 0.033 0.000 0.819 56 A HN 0.348 nan 8.150 nan 0.000 0.442 57 T N 0.569 115.150 114.554 0.044 0.000 2.652 57 T HA -0.084 4.266 4.350 0.000 0.000 0.267 57 T C 2.246 176.956 174.700 0.017 0.000 1.039 57 T CA 1.832 63.950 62.100 0.029 0.000 1.153 57 T CB -0.561 68.328 68.868 0.034 0.000 0.863 57 T HN 0.597 nan 8.240 nan 0.000 0.428 58 A N 1.466 124.297 122.820 0.019 0.000 1.933 58 A HA -0.126 4.194 4.320 0.000 0.000 0.218 58 A C 2.301 179.863 177.584 -0.037 0.000 1.175 58 A CA 1.902 53.930 52.037 -0.015 0.000 0.628 58 A CB -0.625 18.354 19.000 -0.036 0.000 0.814 58 A HN 0.435 nan 8.150 nan 0.000 0.444 59 R N -0.421 120.060 120.500 -0.032 0.000 2.070 59 R HA -0.130 4.211 4.340 0.000 0.000 0.233 59 R C 1.900 178.186 176.300 -0.024 0.000 1.137 59 R CA 1.844 57.922 56.100 -0.036 0.000 0.945 59 R CB -0.336 29.953 30.300 -0.019 0.000 0.845 59 R HN 0.431 nan 8.270 nan 0.000 0.430 60 I N 1.095 121.659 120.570 -0.010 0.000 2.208 60 I HA -0.231 3.939 4.170 0.000 0.000 0.245 60 I C 2.530 178.637 176.117 -0.016 0.000 1.097 60 I CA 1.638 62.933 61.300 -0.008 0.000 1.363 60 I CB -1.646 36.354 38.000 -0.001 0.000 1.051 60 I HN 0.309 nan 8.210 nan 0.000 0.413 61 A N 0.935 123.744 122.820 -0.018 0.000 1.898 61 A HA -0.067 4.253 4.320 0.000 0.000 0.216 61 A C 2.546 180.110 177.584 -0.034 0.000 1.181 61 A CA 1.771 53.793 52.037 -0.024 0.000 0.620 61 A CB -1.377 17.610 19.000 -0.021 0.000 0.819 61 A HN 0.421 nan 8.150 nan 0.000 0.442 62 G N 0.177 108.953 108.800 -0.040 0.000 2.469 62 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 62 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 62 G C 1.516 176.391 174.900 -0.041 0.000 1.150 62 G CA 1.236 46.307 45.100 -0.047 0.000 0.763 62 G HN 0.488 nan 8.290 nan 0.000 0.561 63 I N 0.487 121.038 120.570 -0.032 0.000 2.315 63 I HA -0.165 4.005 4.170 0.000 0.000 0.248 63 I C 2.957 179.061 176.117 -0.022 0.000 1.117 63 I CA 0.959 62.245 61.300 -0.023 0.000 1.404 63 I CB -0.192 37.799 38.000 -0.015 0.000 1.071 63 I HN 0.217 nan 8.210 nan 0.000 0.419 64 Q N 0.812 120.596 119.800 -0.027 0.000 2.083 64 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 64 Q C 2.465 178.433 176.000 -0.053 0.000 0.969 64 Q CA 1.591 57.375 55.803 -0.032 0.000 0.838 64 Q CB -0.514 28.204 28.738 -0.032 0.000 0.900 64 Q HN 0.524 nan 8.270 nan 0.000 0.436 65 A N 1.835 124.620 122.820 -0.058 0.000 1.883 65 A HA -0.128 4.192 4.320 0.000 0.000 0.217 65 A C 2.437 179.974 177.584 -0.079 0.000 1.186 65 A CA 2.188 54.179 52.037 -0.077 0.000 0.624 65 A CB -0.857 18.103 19.000 -0.067 0.000 0.822 65 A HN 0.385 nan 8.150 nan 0.000 0.444 66 A N -0.412 122.377 122.820 -0.051 0.000 1.940 66 A HA -0.184 4.136 4.320 0.000 0.000 0.219 66 A C 2.070 179.643 177.584 -0.019 0.000 1.176 66 A CA 1.840 53.858 52.037 -0.033 0.000 0.631 66 A CB -0.435 18.555 19.000 -0.016 0.000 0.814 66 A HN 0.553 nan 8.150 nan 0.000 0.446 67 K N -0.919 119.471 120.400 -0.017 0.000 2.365 67 K HA 0.007 4.327 4.320 0.000 0.000 0.199 67 K C 1.408 177.972 176.600 -0.059 0.000 1.045 67 K CA 0.650 56.949 56.287 0.020 0.000 0.962 67 K CB -0.014 32.505 32.500 0.032 0.000 0.759 67 K HN 0.348 nan 8.250 nan 0.000 0.469 68 R N -0.040 120.339 120.500 -0.202 0.000 2.427 68 R HA 0.087 4.427 4.340 0.000 0.000 0.262 68 R C 1.222 177.209 176.300 -0.522 0.000 0.943 68 R CA 0.068 55.884 56.100 -0.473 0.000 1.081 68 R CB 0.359 30.453 30.300 -0.344 0.000 1.166 68 R HN 0.059 nan 8.270 nan 0.000 0.534 69 T N 1.093 115.482 114.554 -0.276 0.000 2.720 69 T HA -0.178 4.172 4.350 0.000 0.000 0.268 69 T C 1.584 176.206 174.700 -0.131 0.000 1.037 69 T CA 1.575 63.583 62.100 -0.153 0.000 1.144 69 T CB -0.148 68.705 68.868 -0.024 0.000 0.864 69 T HN 0.598 nan 8.240 nan 0.000 0.444 70 W N 1.696 122.990 121.300 -0.009 0.000 2.374 70 W HA -0.038 4.622 4.660 0.000 0.000 0.288 70 W C 1.334 177.841 176.519 -0.019 0.000 1.218 70 W CA 1.010 58.346 57.345 -0.014 0.000 1.245 70 W CB -0.897 28.564 29.460 0.001 0.000 1.126 70 W HN 0.260 nan 8.180 nan 0.000 0.545 71 D N 1.197 121.195 120.400 -0.669 0.000 2.277 71 D HA -0.034 4.606 4.640 0.000 0.000 0.208 71 D C 2.338 178.492 176.300 -0.243 0.000 0.962 71 D CA 1.054 54.741 54.000 -0.522 0.000 0.865 71 D CB -0.150 40.077 40.800 -0.954 0.000 0.939 71 D HN 0.114 nan 8.370 nan 0.000 0.510 72 L N -0.161 120.934 121.223 -0.213 0.000 2.316 72 L HA 0.178 4.518 4.340 0.000 0.000 0.207 72 L C 0.289 177.118 176.870 -0.068 0.000 1.070 72 L CA 0.158 54.922 54.840 -0.127 0.000 0.820 72 L CB 0.334 42.315 42.059 -0.131 0.000 0.992 72 L HN -0.013 nan 8.230 nan 0.000 0.466 73 I N 0.921 121.464 120.570 -0.045 0.000 2.306 73 I HA 0.199 4.369 4.170 0.000 0.000 0.288 73 I C -1.569 174.547 176.117 -0.002 0.000 1.036 73 I CA -1.928 59.359 61.300 -0.021 0.000 1.221 73 I CB 0.647 38.639 38.000 -0.013 0.000 1.385 73 I HN -0.202 nan 8.210 nan 0.000 0.472 74 P HA -0.133 nan 4.420 nan 0.000 0.216 74 P C 1.355 178.647 177.300 -0.013 0.000 1.154 74 P CA 1.529 64.629 63.100 0.000 0.000 0.865 74 P CB 0.363 32.059 31.700 -0.007 0.000 0.789 75 L N -2.394 118.805 121.223 -0.039 0.000 2.741 75 L HA 0.144 4.484 4.340 0.000 0.000 0.237 75 L C 0.663 177.436 176.870 -0.161 0.000 1.178 75 L CA -0.504 54.279 54.840 -0.096 0.000 0.973 75 L CB -0.344 41.669 42.059 -0.076 0.000 1.255 75 L HN -0.066 nan 8.230 nan 0.000 0.498 76 C N -0.236 119.017 119.300 -0.077 0.000 2.656 76 C HA 0.183 4.643 4.460 0.000 0.000 0.391 76 C C 0.768 175.702 174.990 -0.093 0.000 1.300 76 C CA -0.248 58.739 59.018 -0.052 0.000 2.302 76 C CB -0.057 27.722 27.740 0.065 0.000 2.655 76 C HN 0.343 nan 8.230 nan 0.000 0.656 77 H N 1.925 121.046 119.070 0.085 0.000 2.458 77 H HA 0.349 4.905 4.556 0.000 0.000 0.330 77 H C -1.969 173.379 175.328 0.034 0.000 1.111 77 H CA -0.954 55.116 56.048 0.038 0.000 1.245 77 H CB 0.578 30.341 29.762 0.003 0.000 1.456 77 H HN 0.507 nan 8.280 nan 0.000 0.488 78 P HA 0.010 nan 4.420 nan 0.000 0.267 78 P C -0.848 176.379 177.300 -0.121 0.000 1.200 78 P CA 0.142 63.029 63.100 -0.354 0.000 0.772 78 P CB 0.813 32.054 31.700 -0.765 0.000 0.855 79 L N -0.990 120.202 121.223 -0.051 0.000 2.775 79 L HA 0.441 4.781 4.340 0.000 0.000 0.263 79 L C -0.851 176.044 176.870 0.040 0.000 1.017 79 L CA -1.117 53.725 54.840 0.002 0.000 0.891 79 L CB 1.202 43.284 42.059 0.039 0.000 1.482 79 L HN 0.114 nan 8.230 nan 0.000 0.410 80 M N 3.023 122.636 119.600 0.021 0.000 2.261 80 M HA 0.417 4.897 4.480 0.000 0.000 0.349 80 M C -0.322 176.001 176.300 0.038 0.000 1.305 80 M CA -0.141 55.177 55.300 0.030 0.000 1.240 80 M CB 0.107 32.712 32.600 0.009 0.000 1.394 80 M HN 0.475 nan 8.290 nan 0.000 0.438 81 L N 2.384 123.640 121.223 0.054 0.000 2.453 81 L HA 0.061 4.401 4.340 0.000 0.000 0.272 81 L C 1.503 178.391 176.870 0.030 0.000 1.182 81 L CA -0.088 54.778 54.840 0.042 0.000 0.858 81 L CB 0.779 42.865 42.059 0.046 0.000 1.120 81 L HN 0.752 nan 8.230 nan 0.000 0.474 82 S N 1.253 116.966 115.700 0.022 0.000 2.492 82 S HA 0.108 4.578 4.470 0.000 0.000 0.218 82 S C 0.363 174.972 174.600 0.015 0.000 1.016 82 S CA -0.148 58.062 58.200 0.017 0.000 0.916 82 S CB 0.303 63.511 63.200 0.014 0.000 0.791 82 S HN 0.637 nan 8.310 nan 0.000 0.513 83 K N 0.537 120.946 120.400 0.014 0.000 2.561 83 K HA 0.539 4.859 4.320 0.000 0.000 0.254 83 K C -2.307 174.297 176.600 0.007 0.000 0.942 83 K CA -0.524 55.769 56.287 0.010 0.000 0.818 83 K CB 2.276 34.782 32.500 0.009 0.000 1.306 83 K HN 0.049 nan 8.250 nan 0.000 0.435 84 V N 2.850 122.766 119.914 0.003 0.000 2.623 84 V HA 0.437 4.557 4.120 0.000 0.000 0.304 84 V C -0.989 175.098 176.094 -0.010 0.000 1.054 84 V CA -0.753 61.545 62.300 -0.004 0.000 0.882 84 V CB 1.654 33.475 31.823 -0.003 0.000 1.002 84 V HN 0.828 nan 8.190 nan 0.000 0.424 85 E N 3.253 123.442 120.200 -0.019 0.000 2.246 85 E HA 0.670 5.020 4.350 0.000 0.000 0.266 85 E C -1.890 174.686 176.600 -0.039 0.000 0.880 85 E CA -0.509 55.877 56.400 -0.023 0.000 0.762 85 E CB 2.370 32.059 29.700 -0.018 0.000 1.180 85 E HN 0.495 nan 8.360 nan 0.000 0.416 86 V N 4.966 124.853 119.914 -0.045 0.000 2.350 86 V HA 0.360 4.480 4.120 0.000 0.000 0.285 86 V C -0.394 175.653 176.094 -0.078 0.000 1.014 86 V CA -0.988 61.270 62.300 -0.069 0.000 0.831 86 V CB 1.265 33.044 31.823 -0.073 0.000 1.000 86 V HN 0.602 nan 8.190 nan 0.000 0.433 87 N N 4.484 123.126 118.700 -0.096 0.000 2.408 87 N HA 0.643 5.383 4.740 0.000 0.000 0.280 87 N C -1.002 174.408 175.510 -0.167 0.000 1.002 87 N CA -0.409 52.582 53.050 -0.099 0.000 0.907 87 N CB 2.520 40.967 38.487 -0.067 0.000 1.161 87 N HN 0.412 nan 8.380 nan 0.000 0.488 88 L N 1.951 123.045 121.223 -0.215 0.000 2.334 88 L HA 0.449 4.789 4.340 0.000 0.000 0.276 88 L C -0.130 176.609 176.870 -0.218 0.000 1.014 88 L CA -0.449 54.141 54.840 -0.417 0.000 0.815 88 L CB 1.554 43.018 42.059 -0.991 0.000 1.268 88 L HN 0.394 nan 8.230 nan 0.000 0.428 89 Q N 1.867 121.574 119.800 -0.154 0.000 2.275 89 Q HA 0.712 5.052 4.340 0.000 0.000 0.258 89 Q C -1.147 174.938 176.000 0.141 0.000 0.960 89 Q CA -0.340 55.508 55.803 0.074 0.000 0.801 89 Q CB 2.092 30.862 28.738 0.052 0.000 1.302 89 Q HN 0.726 nan 8.270 nan 0.000 0.433 90 A N 3.671 126.669 122.820 0.297 0.000 2.409 90 A HA 0.531 4.851 4.320 0.000 0.000 0.262 90 A C -0.604 177.084 177.584 0.174 0.000 1.113 90 A CA -0.083 52.117 52.037 0.272 0.000 0.790 90 A CB 0.357 19.526 19.000 0.282 0.000 1.046 90 A HN 0.748 nan 8.150 nan 0.000 0.496 91 E N 3.427 123.726 120.200 0.165 0.000 2.675 91 E HA 0.209 4.559 4.350 0.000 0.000 0.236 91 E C -2.196 174.466 176.600 0.104 0.000 1.059 91 E CA -1.589 54.897 56.400 0.144 0.000 0.775 91 E CB 1.537 31.370 29.700 0.222 0.000 1.356 91 E HN 0.432 nan 8.360 nan 0.000 0.403 92 P HA -0.245 nan 4.420 nan 0.000 0.217 92 P C 1.357 178.646 177.300 -0.018 0.000 1.150 92 P CA 1.071 64.188 63.100 0.028 0.000 0.832 92 P CB 0.264 31.975 31.700 0.017 0.000 0.787 93 E N -0.154 119.996 120.200 -0.083 0.000 2.097 93 E HA -0.240 4.110 4.350 0.000 0.000 0.196 93 E C 0.997 177.413 176.600 -0.306 0.000 1.000 93 E CA 1.555 57.817 56.400 -0.229 0.000 0.804 93 E CB -1.353 28.137 29.700 -0.352 0.000 0.740 93 E HN 0.431 nan 8.360 nan 0.000 0.454 94 H N 0.742 119.827 119.070 0.024 0.000 2.542 94 H HA 0.230 4.786 4.556 0.000 0.000 0.283 94 H C -0.066 175.273 175.328 0.019 0.000 1.059 94 H CA -0.140 55.914 56.048 0.009 0.000 1.162 94 H CB 0.159 29.917 29.762 -0.006 0.000 1.539 94 H HN 0.192 nan 8.280 nan 0.000 0.543 95 N N 1.978 120.744 118.700 0.109 0.000 2.727 95 N HA -0.187 4.553 4.740 0.000 0.000 0.251 95 N C -0.110 175.465 175.510 0.108 0.000 1.040 95 N CA 0.916 54.018 53.050 0.086 0.000 0.712 95 N CB -0.479 38.045 38.487 0.061 0.000 0.912 95 N HN 0.641 nan 8.380 nan 0.000 0.545 96 R N -3.125 117.461 120.500 0.142 0.000 2.774 96 R HA 0.455 4.795 4.340 0.000 0.000 0.279 96 R C -1.725 174.691 176.300 0.194 0.000 1.022 96 R CA -0.854 55.346 56.100 0.166 0.000 0.855 96 R CB 0.723 31.136 30.300 0.188 0.000 1.279 96 R HN -0.140 nan 8.270 nan 0.000 0.485 97 V N 1.337 121.357 119.914 0.178 0.000 2.472 97 V HA 0.539 4.659 4.120 0.000 0.000 0.290 97 V C 0.052 176.181 176.094 0.058 0.000 1.037 97 V CA -0.800 61.569 62.300 0.115 0.000 0.908 97 V CB 1.418 33.266 31.823 0.042 0.000 0.985 97 V HN 0.698 nan 8.190 nan 0.000 0.454 98 R N 4.291 124.766 120.500 -0.042 0.000 2.338 98 R HA 0.664 5.004 4.340 0.000 0.000 0.317 98 R C -1.322 174.770 176.300 -0.347 0.000 0.968 98 R CA -0.521 55.396 56.100 -0.305 0.000 0.849 98 R CB 0.941 31.135 30.300 -0.177 0.000 1.128 98 R HN 0.731 nan 8.270 nan 0.000 0.448 99 I N 3.359 123.661 120.570 -0.445 0.000 2.362 99 I HA 0.274 4.444 4.170 0.000 0.000 0.289 99 I C -0.167 175.771 176.117 -0.299 0.000 0.994 99 I CA -0.400 60.704 61.300 -0.326 0.000 1.158 99 I CB 1.793 39.633 38.000 -0.266 0.000 1.315 99 I HN 0.565 nan 8.210 nan 0.000 0.451 100 E N 5.053 125.121 120.200 -0.220 0.000 2.176 100 E HA 0.472 4.822 4.350 0.000 0.000 0.267 100 E C -0.961 175.562 176.600 -0.127 0.000 0.893 100 E CA -0.462 55.836 56.400 -0.171 0.000 0.761 100 E CB 2.003 31.622 29.700 -0.136 0.000 1.133 100 E HN 0.680 nan 8.360 nan 0.000 0.409 101 T N 0.854 115.341 114.554 -0.111 0.000 2.930 101 T HA 0.708 5.058 4.350 0.000 0.000 0.290 101 T C -0.871 173.788 174.700 -0.068 0.000 1.052 101 T CA -0.937 61.112 62.100 -0.084 0.000 1.017 101 T CB 1.548 70.369 68.868 -0.078 0.000 1.137 101 T HN 0.257 nan 8.240 nan 0.000 0.511 102 L N 0.709 121.902 121.223 -0.051 0.000 2.505 102 L HA 0.760 5.100 4.340 0.000 0.000 0.266 102 L C -1.651 175.205 176.870 -0.024 0.000 0.954 102 L CA -0.580 54.237 54.840 -0.038 0.000 0.852 102 L CB 1.279 43.318 42.059 -0.032 0.000 1.282 102 L HN 1.060 nan 8.230 nan 0.000 0.403 103 C N 4.105 123.395 119.300 -0.018 0.000 2.563 103 C HA 0.883 5.343 4.460 0.000 0.000 0.314 103 C C -0.260 174.731 174.990 0.002 0.000 1.199 103 C CA -0.694 58.321 59.018 -0.005 0.000 1.564 103 C CB 1.882 29.622 27.740 -0.001 0.000 2.173 103 C HN 0.965 nan 8.230 nan 0.000 0.485 104 R N 2.523 123.028 120.500 0.008 0.000 2.771 104 R HA 0.930 5.270 4.340 0.000 0.000 0.274 104 R C -1.527 174.783 176.300 0.016 0.000 0.987 104 R CA -0.473 55.634 56.100 0.012 0.000 0.908 104 R CB 1.619 31.926 30.300 0.012 0.000 1.213 104 R HN 0.920 nan 8.270 nan 0.000 0.468 105 L N -1.253 119.979 121.223 0.016 0.000 2.963 105 L HA 0.654 4.994 4.340 0.000 0.000 0.273 105 L C -1.653 175.224 176.870 0.011 0.000 1.078 105 L CA -0.740 54.109 54.840 0.015 0.000 0.970 105 L CB 2.373 44.444 42.059 0.020 0.000 1.564 105 L HN 0.558 nan 8.230 nan 0.000 0.381 106 T N 0.778 115.336 114.554 0.007 0.000 2.930 106 T HA 0.786 5.136 4.350 0.000 0.000 0.313 106 T C -0.152 174.546 174.700 -0.003 0.000 1.019 106 T CA 0.063 62.164 62.100 0.003 0.000 1.004 106 T CB 1.048 69.916 68.868 0.002 0.000 0.987 106 T HN 1.121 nan 8.240 nan 0.000 0.456 107 G N 1.606 110.402 108.800 -0.006 0.000 2.650 107 G HA2 0.395 4.355 3.960 0.000 0.000 0.310 107 G HA3 0.395 4.355 3.960 0.000 0.000 0.310 107 G C -0.046 174.842 174.900 -0.021 0.000 1.270 107 G CA -0.807 44.283 45.100 -0.016 0.000 0.810 107 G HN 0.404 nan 8.290 nan 0.000 0.493 108 K N -0.625 119.753 120.400 -0.037 0.000 2.242 108 K HA 0.154 4.475 4.320 0.000 0.000 0.200 108 K C 0.704 177.281 176.600 -0.038 0.000 1.050 108 K CA 1.080 57.339 56.287 -0.045 0.000 0.981 108 K CB 0.106 32.561 32.500 -0.076 0.000 0.795 108 K HN 0.500 nan 8.250 nan 0.000 0.477 109 T N 0.124 114.657 114.554 -0.035 0.000 2.929 109 T HA 0.491 4.841 4.350 0.000 0.000 0.284 109 T C 0.535 175.244 174.700 0.017 0.000 1.014 109 T CA -0.956 61.140 62.100 -0.006 0.000 1.051 109 T CB 1.952 70.826 68.868 0.010 0.000 1.028 109 T HN 0.165 nan 8.240 nan 0.000 0.485 110 G N -0.164 108.653 108.800 0.027 0.000 2.616 110 G HA2 0.468 4.429 3.960 0.000 0.000 0.268 110 G HA3 0.468 4.429 3.960 0.000 0.000 0.268 110 G C 0.102 175.024 174.900 0.037 0.000 1.213 110 G CA -0.594 44.523 45.100 0.028 0.000 0.926 110 G HN 1.258 nan 8.290 nan 0.000 0.523 111 V N -1.715 118.216 119.914 0.028 0.000 2.446 111 V HA 0.477 4.597 4.120 0.000 0.000 0.257 111 V C 0.262 176.365 176.094 0.016 0.000 1.036 111 V CA -0.491 61.826 62.300 0.029 0.000 1.196 111 V CB 0.255 32.093 31.823 0.026 0.000 1.446 111 V HN 0.624 nan 8.190 nan 0.000 0.558 112 E N 1.235 121.445 120.200 0.017 0.000 2.201 112 E HA 0.179 4.529 4.350 0.000 0.000 0.193 112 E C 1.790 178.391 176.600 0.002 0.000 0.957 112 E CA 0.654 57.057 56.400 0.005 0.000 0.858 112 E CB -0.041 29.663 29.700 0.006 0.000 0.816 112 E HN 0.474 nan 8.360 nan 0.000 0.475 113 M N 0.562 120.169 119.600 0.012 0.000 2.254 113 M HA -0.027 4.453 4.480 0.000 0.000 0.265 113 M C 1.497 177.797 176.300 0.001 0.000 1.066 113 M CA 1.301 56.605 55.300 0.007 0.000 1.123 113 M CB -0.604 32.006 32.600 0.016 0.000 1.388 113 M HN -0.019 nan 8.290 nan 0.000 0.425 114 E N 0.797 121.004 120.200 0.011 0.000 2.072 114 E HA -0.038 4.313 4.350 0.000 0.000 0.191 114 E C 2.173 178.766 176.600 -0.013 0.000 0.985 114 E CA 1.625 58.029 56.400 0.006 0.000 0.801 114 E CB -0.483 29.232 29.700 0.025 0.000 0.750 114 E HN 0.492 nan 8.360 nan 0.000 0.452 115 A N 0.346 123.157 122.820 -0.016 0.000 1.897 115 A HA -0.061 4.259 4.320 0.000 0.000 0.215 115 A C 2.169 179.729 177.584 -0.041 0.000 1.181 115 A CA 0.875 52.894 52.037 -0.031 0.000 0.620 115 A CB -0.580 18.400 19.000 -0.033 0.000 0.821 115 A HN 0.191 nan 8.150 nan 0.000 0.443 116 L N -0.751 120.451 121.223 -0.035 0.000 2.141 116 L HA -0.136 4.204 4.340 0.000 0.000 0.209 116 L C 2.703 179.547 176.870 -0.043 0.000 1.094 116 L CA 1.621 56.438 54.840 -0.039 0.000 0.763 116 L CB -0.630 41.411 42.059 -0.029 0.000 0.908 116 L HN 0.319 nan 8.230 nan 0.000 0.437 117 T N -0.406 114.124 114.554 -0.040 0.000 2.812 117 T HA -0.084 4.266 4.350 0.000 0.000 0.264 117 T C 1.997 176.665 174.700 -0.054 0.000 1.042 117 T CA 1.198 63.269 62.100 -0.048 0.000 1.140 117 T CB -0.088 68.751 68.868 -0.048 0.000 0.870 117 T HN 0.425 nan 8.240 nan 0.000 0.445 118 A N 1.308 124.097 122.820 -0.052 0.000 1.898 118 A HA 0.204 4.524 4.320 0.000 0.000 0.216 118 A C 2.576 180.120 177.584 -0.067 0.000 1.181 118 A CA 1.740 53.743 52.037 -0.056 0.000 0.620 118 A CB -0.955 18.015 19.000 -0.050 0.000 0.819 118 A HN 0.490 nan 8.150 nan 0.000 0.442 119 A N -0.660 122.116 122.820 -0.074 0.000 1.930 119 A HA -0.009 4.311 4.320 0.000 0.000 0.217 119 A C 2.418 179.954 177.584 -0.080 0.000 1.175 119 A CA 1.899 53.882 52.037 -0.092 0.000 0.627 119 A CB -0.721 18.218 19.000 -0.102 0.000 0.815 119 A HN 0.436 nan 8.150 nan 0.000 0.443 120 S N -0.348 115.313 115.700 -0.065 0.000 2.368 120 S HA -0.108 4.362 4.470 0.000 0.000 0.224 120 S C 1.810 176.375 174.600 -0.057 0.000 1.029 120 S CA 1.485 59.651 58.200 -0.058 0.000 0.988 120 S CB -0.334 62.834 63.200 -0.053 0.000 0.838 120 S HN 0.345 nan 8.310 nan 0.000 0.462 121 V N 1.844 121.723 119.914 -0.058 0.000 2.719 121 V HA -0.041 4.079 4.120 0.000 0.000 0.252 121 V C 2.530 178.596 176.094 -0.045 0.000 1.065 121 V CA 1.243 63.512 62.300 -0.052 0.000 1.086 121 V CB -1.169 30.622 31.823 -0.055 0.000 0.700 121 V HN 0.499 nan 8.190 nan 0.000 0.467 122 A N 0.584 123.370 122.820 -0.057 0.000 1.877 122 A HA -0.122 4.198 4.320 0.000 0.000 0.216 122 A C 2.466 180.020 177.584 -0.050 0.000 1.186 122 A CA 2.070 54.069 52.037 -0.063 0.000 0.620 122 A CB -0.825 18.119 19.000 -0.094 0.000 0.822 122 A HN 0.545 nan 8.150 nan 0.000 0.443 123 A N -0.353 122.437 122.820 -0.051 0.000 1.908 123 A HA -0.078 4.242 4.320 0.000 0.000 0.218 123 A C 2.174 179.775 177.584 0.028 0.000 1.181 123 A CA 1.578 53.605 52.037 -0.017 0.000 0.627 123 A CB -0.632 18.354 19.000 -0.025 0.000 0.818 123 A HN 0.480 nan 8.150 nan 0.000 0.445 124 L N -0.757 120.463 121.223 -0.005 0.000 2.131 124 L HA -0.148 4.192 4.340 0.000 0.000 0.210 124 L C 2.720 179.625 176.870 0.058 0.000 1.092 124 L CA 1.670 56.508 54.840 -0.004 0.000 0.759 124 L CB -0.662 41.365 42.059 -0.052 0.000 0.903 124 L HN 0.367 nan 8.230 nan 0.000 0.435 125 T N -0.141 114.435 114.554 0.037 0.000 2.857 125 T HA -0.075 4.275 4.350 0.000 0.000 0.266 125 T C 1.981 176.725 174.700 0.073 0.000 1.048 125 T CA 0.851 62.978 62.100 0.045 0.000 1.139 125 T CB 0.008 68.885 68.868 0.016 0.000 0.874 125 T HN 0.094 nan 8.240 nan 0.000 0.455 126 I N 0.367 120.981 120.570 0.074 0.000 2.142 126 I HA -0.171 3.999 4.170 0.000 0.000 0.240 126 I C 2.209 178.394 176.117 0.113 0.000 1.078 126 I CA 1.681 63.033 61.300 0.085 0.000 1.343 126 I CB -1.025 37.016 38.000 0.068 0.000 1.046 126 I HN 0.270 nan 8.210 nan 0.000 0.405 127 Y N 1.889 122.196 120.300 0.012 0.000 2.128 127 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 127 Y C 2.717 178.623 175.900 0.011 0.000 1.154 127 Y CA 2.217 60.325 58.100 0.013 0.000 1.149 127 Y CB -0.209 38.255 38.460 0.007 0.000 0.976 127 Y HN 0.150 nan 8.280 nan 0.000 0.505 128 A N 0.480 123.467 122.820 0.279 0.000 1.892 128 A HA -0.274 4.046 4.320 0.000 0.000 0.218 128 A C 2.213 179.841 177.584 0.073 0.000 1.188 128 A CA 2.312 54.455 52.037 0.177 0.000 0.631 128 A CB -0.841 18.226 19.000 0.112 0.000 0.822 128 A HN 0.604 nan 8.150 nan 0.000 0.447 129 M N -1.315 118.315 119.600 0.051 0.000 2.557 129 M HA -0.082 4.398 4.480 0.000 0.000 0.259 129 M C 1.174 177.470 176.300 -0.007 0.000 1.086 129 M CA 0.686 56.000 55.300 0.024 0.000 1.096 129 M CB -0.424 32.197 32.600 0.036 0.000 1.424 129 M HN 0.517 nan 8.290 nan 0.000 0.488 130 C N -0.665 118.608 119.300 -0.044 0.000 3.104 130 C HA 0.144 4.604 4.460 0.000 0.000 0.284 130 C C 2.254 177.152 174.990 -0.152 0.000 1.326 130 C CA -0.570 58.394 59.018 -0.089 0.000 1.725 130 C CB -0.716 26.966 27.740 -0.097 0.000 2.156 130 C HN 0.496 nan 8.230 nan 0.000 0.638 131 K N 2.160 122.476 120.400 -0.140 0.000 2.044 131 K HA -0.213 4.107 4.320 0.000 0.000 0.210 131 K C 2.146 178.693 176.600 -0.089 0.000 1.049 131 K CA 1.915 58.118 56.287 -0.139 0.000 0.927 131 K CB -0.172 32.318 32.500 -0.017 0.000 0.713 131 K HN 0.505 nan 8.250 nan 0.000 0.443 132 A N 0.255 123.043 122.820 -0.053 0.000 2.015 132 A HA -0.082 4.239 4.320 0.000 0.000 0.219 132 A C 2.134 179.693 177.584 -0.042 0.000 1.163 132 A CA 1.253 53.268 52.037 -0.036 0.000 0.646 132 A CB -0.258 18.728 19.000 -0.023 0.000 0.806 132 A HN 0.131 nan 8.150 nan 0.000 0.448 133 V N -0.531 119.350 119.914 -0.055 0.000 2.251 133 V HA -0.063 4.057 4.120 0.000 0.000 0.237 133 V C 1.319 177.378 176.094 -0.058 0.000 1.040 133 V CA 1.567 63.837 62.300 -0.050 0.000 1.005 133 V CB -0.464 31.329 31.823 -0.050 0.000 0.645 133 V HN 0.713 nan 8.190 nan 0.000 0.458 134 Q N 0.134 119.881 119.800 -0.087 0.000 2.322 134 Q HA 0.276 4.616 4.340 0.000 0.000 0.265 134 Q C 0.245 176.164 176.000 -0.134 0.000 0.985 134 Q CA -0.588 55.161 55.803 -0.090 0.000 0.849 134 Q CB 1.705 30.392 28.738 -0.084 0.000 1.274 134 Q HN 0.494 nan 8.270 nan 0.000 0.449 135 K N 1.167 121.522 120.400 -0.076 0.000 2.334 135 K HA 0.055 4.375 4.320 0.000 0.000 0.195 135 K C 0.147 176.750 176.600 0.005 0.000 1.045 135 K CA 0.648 56.908 56.287 -0.046 0.000 1.004 135 K CB 0.331 32.828 32.500 -0.004 0.000 0.837 135 K HN 0.521 nan 8.250 nan 0.000 0.510 136 D N 1.189 121.590 120.400 0.002 0.000 2.561 136 D HA 0.081 4.721 4.640 0.000 0.000 0.232 136 D C -0.174 176.155 176.300 0.048 0.000 1.198 136 D CA -0.192 53.832 54.000 0.039 0.000 0.826 136 D CB -0.360 40.456 40.800 0.026 0.000 0.992 136 D HN 0.173 nan 8.370 nan 0.000 0.490 137 M N 0.166 119.785 119.600 0.031 0.000 2.242 137 M HA 0.286 4.766 4.480 0.000 0.000 0.344 137 M C -0.254 176.169 176.300 0.205 0.000 1.140 137 M CA -0.453 54.883 55.300 0.061 0.000 1.160 137 M CB 1.929 34.501 32.600 -0.047 0.000 1.491 137 M HN -0.223 nan 8.290 nan 0.000 0.459 138 V N 3.862 123.868 119.914 0.153 0.000 2.555 138 V HA 0.514 4.634 4.120 0.000 0.000 0.302 138 V C -0.286 175.890 176.094 0.136 0.000 1.038 138 V CA -0.698 61.682 62.300 0.134 0.000 0.887 138 V CB 2.020 33.890 31.823 0.077 0.000 0.991 138 V HN 0.674 nan 8.190 nan 0.000 0.434 139 I N 3.475 124.108 120.570 0.105 0.000 2.377 139 I HA 0.845 5.015 4.170 0.000 0.000 0.293 139 I C 0.547 176.707 176.117 0.071 0.000 0.987 139 I CA 0.097 61.450 61.300 0.089 0.000 1.185 139 I CB 1.701 39.722 38.000 0.036 0.000 1.341 139 I HN 0.878 nan 8.210 nan 0.000 0.455 140 G N 6.089 114.953 108.800 0.107 0.000 2.321 140 G HA2 0.165 4.125 3.960 0.000 0.000 0.339 140 G HA3 0.165 4.125 3.960 0.000 0.000 0.339 140 G C -3.345 171.641 174.900 0.143 0.000 1.518 140 G CA -0.996 44.165 45.100 0.102 0.000 0.994 140 G HN 0.350 nan 8.290 nan 0.000 0.668 141 P HA 0.622 nan 4.420 nan 0.000 0.278 141 P C -0.503 176.884 177.300 0.145 0.000 1.266 141 P CA -0.663 62.508 63.100 0.117 0.000 0.807 141 P CB 1.438 33.183 31.700 0.075 0.000 1.094 142 V N 1.417 121.371 119.914 0.067 0.000 2.349 142 V HA 0.540 4.660 4.120 0.000 0.000 0.284 142 V C 0.326 176.429 176.094 0.015 0.000 1.014 142 V CA -0.425 61.891 62.300 0.026 0.000 0.826 142 V CB 0.367 32.190 31.823 -0.001 0.000 1.009 142 V HN 0.697 nan 8.190 nan 0.000 0.431 143 R N 3.562 124.069 120.500 0.011 0.000 2.781 143 R HA 0.761 5.102 4.340 0.000 0.000 0.269 143 R C -1.751 174.539 176.300 -0.017 0.000 1.025 143 R CA -1.044 55.057 56.100 0.002 0.000 0.914 143 R CB 1.406 31.716 30.300 0.018 0.000 1.236 143 R HN 0.339 nan 8.270 nan 0.000 0.465 144 L N 1.122 122.333 121.223 -0.020 0.000 2.453 144 L HA 0.314 4.655 4.340 0.000 0.000 0.261 144 L C 0.436 177.279 176.870 -0.045 0.000 1.179 144 L CA -0.169 54.651 54.840 -0.035 0.000 0.813 144 L CB 1.013 43.056 42.059 -0.027 0.000 1.110 144 L HN 0.799 nan 8.230 nan 0.000 0.466 145 L N 1.440 122.618 121.223 -0.075 0.000 2.694 145 L HA 0.520 4.861 4.340 0.000 0.000 0.228 145 L C 0.147 176.920 176.870 -0.162 0.000 1.048 145 L CA 0.255 55.028 54.840 -0.111 0.000 0.887 145 L CB 0.269 42.244 42.059 -0.139 0.000 1.265 145 L HN 0.659 nan 8.230 nan 0.000 0.492 146 A N 1.011 123.739 122.820 -0.152 0.000 2.604 146 A HA 0.694 5.014 4.320 0.000 0.000 0.295 146 A C -1.676 175.866 177.584 -0.069 0.000 1.067 146 A CA -0.458 51.486 52.037 -0.156 0.000 0.683 146 A CB 1.862 20.659 19.000 -0.339 0.000 1.281 146 A HN 0.114 nan 8.150 nan 0.000 0.407 147 K N -0.245 120.145 120.400 -0.016 0.000 2.589 147 K HA 0.747 5.067 4.320 0.000 0.000 0.253 147 K C -1.001 175.622 176.600 0.038 0.000 0.974 147 K CA 0.082 56.374 56.287 0.008 0.000 0.835 147 K CB 1.455 33.958 32.500 0.005 0.000 1.272 147 K HN 0.929 nan 8.250 nan 0.000 0.444 152 S N -0.205 115.509 115.700 0.024 0.000 2.370 152 S HA 0.122 4.592 4.470 0.000 0.000 0.214 152 S C 1.073 175.696 174.600 0.039 0.000 1.033 152 S CA 1.671 59.888 58.200 0.028 0.000 0.941 152 S CB 0.011 63.228 63.200 0.028 0.000 0.886 152 S HN 0.470 nan 8.310 nan 0.000 0.521 153 G N 2.202 111.032 108.800 0.050 0.000 2.359 153 G HA2 -0.206 3.754 3.960 0.000 0.000 0.298 153 G HA3 -0.206 3.754 3.960 0.000 0.000 0.298 153 G C -0.534 174.424 174.900 0.097 0.000 1.030 153 G CA 0.557 45.700 45.100 0.072 0.000 1.149 153 G HN 0.644 nan 8.290 nan 0.000 0.512 154 D N -0.605 119.853 120.400 0.096 0.000 2.359 154 D HA 0.652 5.292 4.640 0.000 0.000 0.230 154 D C -0.187 176.194 176.300 0.135 0.000 1.118 154 D CA -0.221 53.835 54.000 0.093 0.000 0.844 154 D CB 0.234 41.060 40.800 0.044 0.000 1.059 154 D HN 0.152 nan 8.370 nan 0.000 0.493 155 F N 3.226 123.179 119.950 0.006 0.000 2.577 155 F HA 0.587 5.114 4.527 0.000 0.000 0.318 155 F C 0.542 176.347 175.800 0.008 0.000 1.065 155 F CA 0.372 58.376 58.000 0.006 0.000 0.929 155 F CB 1.118 40.122 39.000 0.006 0.000 1.237 155 F HN 0.509 nan 8.300 nan 0.000 0.468 156 K N 0.000 120.336 120.400 -0.107 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.294 56.287 0.012 0.000 0.838 156 K CB 0.000 32.614 32.500 0.190 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543