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 2p3p_1_A DATA FIRST_RESID 66 DATA SEQUENCE AGELERCFLA XPESVLPIVT XEERNDLCRR AGHLSGFTHT ASLESSLGGT DATA SEQUENCE VTFLLNRNFI RIQTSTVGEV FXRILPFSDS SSVICVVTTV LHPVADSRID DATA SEQUENCE FYTTEWKPLK TDRFWQQPRI EDFFLPHTDR QSYAYQAIYA SLTPSYXQVS DATA SEQUENCE LSEESDTLSI RQTVTETLAE EEKPLAAIFL SPEPLVYRWQ SGRFVRQ 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 66 A HA 0.000 nan 4.320 nan 0.000 0.244 66 A C 0.000 177.473 177.584 -0.184 0.000 1.274 66 A CA 0.000 51.791 52.037 -0.410 0.000 0.836 66 A CB 0.000 18.880 19.000 -0.200 0.000 0.831 67 G N -0.222 108.503 108.800 -0.126 0.000 2.653 67 G HA2 0.414 4.374 3.960 -0.001 0.000 0.265 67 G HA3 0.414 4.374 3.960 -0.001 0.000 0.265 67 G C 0.610 175.479 174.900 -0.052 0.000 1.237 67 G CA 0.515 45.568 45.100 -0.079 0.000 0.946 67 G HN 1.001 nan 8.290 nan 0.000 0.522 68 E N -0.816 119.357 120.200 -0.044 0.000 2.106 68 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 68 E C 2.354 178.940 176.600 -0.024 0.000 0.984 68 E CA 0.491 56.871 56.400 -0.033 0.000 0.806 68 E CB -0.079 29.597 29.700 -0.040 0.000 0.750 68 E HN 0.321 nan 8.360 nan 0.000 0.458 69 L N 1.648 122.849 121.223 -0.037 0.000 2.056 69 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 69 L C 2.265 179.160 176.870 0.041 0.000 1.078 69 L CA 2.234 57.057 54.840 -0.028 0.000 0.749 69 L CB -0.551 41.456 42.059 -0.085 0.000 0.901 69 L HN 0.201 nan 8.230 nan 0.000 0.433 70 E N -0.489 119.723 120.200 0.020 0.000 2.058 70 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 70 E C 2.294 178.976 176.600 0.138 0.000 0.997 70 E CA 1.544 57.994 56.400 0.084 0.000 0.801 70 E CB -0.141 29.585 29.700 0.044 0.000 0.746 70 E HN 0.498 nan 8.360 nan 0.000 0.450 71 R N -0.285 120.265 120.500 0.082 0.000 2.092 71 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 71 R C 2.615 178.997 176.300 0.137 0.000 1.119 71 R CA 1.364 57.515 56.100 0.085 0.000 0.970 71 R CB -0.386 29.938 30.300 0.039 0.000 0.864 71 R HN 0.345 nan 8.270 nan 0.000 0.440 72 C N -0.097 119.301 119.300 0.163 0.000 2.446 72 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 72 C C 2.349 177.656 174.990 0.528 0.000 1.275 72 C CA 0.072 59.271 59.018 0.302 0.000 1.727 72 C CB -0.950 26.842 27.740 0.086 0.000 2.010 72 C HN 0.421 nan 8.230 nan 0.000 0.486 73 F N 1.548 121.629 119.950 0.219 0.000 2.134 73 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 73 F C 2.096 177.912 175.800 0.027 0.000 1.097 73 F CA 1.478 59.554 58.000 0.127 0.000 1.264 73 F CB -0.543 38.487 39.000 0.050 0.000 1.001 73 F HN 0.118 nan 8.300 nan 0.000 0.479 74 L N -0.580 120.670 121.223 0.045 0.000 2.093 74 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 74 L C 1.675 178.470 176.870 -0.125 0.000 1.085 74 L CA 0.605 55.383 54.840 -0.102 0.000 0.755 74 L CB -1.062 41.002 42.059 0.007 0.000 0.904 74 L HN 0.180 nan 8.230 nan 0.000 0.435 78 E N 0.349 120.412 120.200 -0.227 0.000 2.097 78 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 78 E C 1.441 177.953 176.600 -0.148 0.000 1.000 78 E CA 1.858 58.148 56.400 -0.183 0.000 0.804 78 E CB 0.078 29.701 29.700 -0.128 0.000 0.740 78 E HN 0.378 nan 8.360 nan 0.000 0.454 79 S N -0.788 114.841 115.700 -0.119 0.000 2.399 79 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 79 S C 1.874 176.429 174.600 -0.074 0.000 1.022 79 S CA 0.964 59.120 58.200 -0.074 0.000 0.983 79 S CB -0.053 63.121 63.200 -0.044 0.000 0.803 79 S HN 0.227 nan 8.310 nan 0.000 0.480 80 V N 0.383 120.214 119.914 -0.138 0.000 2.427 80 V HA 0.104 4.224 4.120 -0.001 0.000 0.248 80 V C 0.745 176.762 176.094 -0.129 0.000 1.051 80 V CA 1.183 63.403 62.300 -0.135 0.000 1.048 80 V CB -0.249 31.383 31.823 -0.319 0.000 0.666 80 V HN 0.502 nan 8.190 nan 0.000 0.456 81 L N 1.568 122.683 121.223 -0.180 0.000 2.490 81 L HA 0.418 4.757 4.340 -0.001 0.000 0.261 81 L C -2.512 174.305 176.870 -0.089 0.000 1.232 81 L CA -0.965 53.810 54.840 -0.109 0.000 0.892 81 L CB 1.788 43.775 42.059 -0.121 0.000 1.085 81 L HN -0.040 nan 8.230 nan 0.000 0.491 82 P HA 0.138 nan 4.420 nan 0.000 0.220 82 P C 0.834 178.124 177.300 -0.017 0.000 1.778 82 P CA -0.105 62.969 63.100 -0.044 0.000 0.912 82 P CB 0.159 31.837 31.700 -0.037 0.000 1.861 83 I N -0.049 120.521 120.570 -0.001 0.000 2.406 83 I HA -0.043 4.127 4.170 -0.001 0.000 0.249 83 I C 1.524 177.669 176.117 0.046 0.000 1.122 83 I CA 0.833 62.146 61.300 0.020 0.000 1.431 83 I CB -0.714 37.304 38.000 0.030 0.000 1.087 83 I HN 0.020 nan 8.210 nan 0.000 0.424 84 V N -2.540 117.411 119.914 0.062 0.000 3.102 84 V HA 0.665 4.785 4.120 -0.001 0.000 0.312 84 V C 0.288 176.378 176.094 -0.006 0.000 1.135 84 V CA -0.718 61.619 62.300 0.062 0.000 1.022 84 V CB 1.142 33.053 31.823 0.146 0.000 1.056 84 V HN 0.288 nan 8.190 nan 0.000 0.436 88 E N 1.474 121.635 120.200 -0.064 0.000 2.058 88 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 88 E C 1.982 178.520 176.600 -0.102 0.000 0.997 88 E CA 1.548 57.915 56.400 -0.055 0.000 0.801 88 E CB -0.014 29.676 29.700 -0.016 0.000 0.746 88 E HN 0.053 nan 8.360 nan 0.000 0.450 89 R N 1.318 121.731 120.500 -0.144 0.000 2.080 89 R HA -0.163 4.176 4.340 -0.001 0.000 0.236 89 R C 2.135 178.304 176.300 -0.218 0.000 1.137 89 R CA 2.121 58.075 56.100 -0.243 0.000 0.943 89 R CB -0.321 29.767 30.300 -0.352 0.000 0.846 89 R HN 0.344 nan 8.270 nan 0.000 0.431 90 N N -0.526 118.067 118.700 -0.178 0.000 2.188 90 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 90 N C 0.688 176.138 175.510 -0.100 0.000 1.018 90 N CA 1.295 54.265 53.050 -0.133 0.000 0.858 90 N CB -0.283 38.136 38.487 -0.112 0.000 0.989 90 N HN 0.220 nan 8.380 nan 0.000 0.426 91 D N 1.335 121.680 120.400 -0.092 0.000 2.117 91 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 91 D C 2.132 178.389 176.300 -0.073 0.000 0.982 91 D CA 0.437 54.394 54.000 -0.071 0.000 0.828 91 D CB -0.319 40.449 40.800 -0.054 0.000 0.967 91 D HN 0.255 nan 8.370 nan 0.000 0.464 92 L N 0.555 121.720 121.223 -0.098 0.000 2.012 92 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 92 L C 2.204 179.024 176.870 -0.083 0.000 1.073 92 L CA 1.736 56.512 54.840 -0.107 0.000 0.748 92 L CB -0.557 41.357 42.059 -0.241 0.000 0.891 92 L HN 0.019 nan 8.230 nan 0.000 0.431 93 C N -0.371 118.881 119.300 -0.081 0.000 2.425 93 C HA -0.128 4.332 4.460 -0.001 0.000 0.277 93 C C 2.888 177.830 174.990 -0.080 0.000 1.280 93 C CA 1.112 60.102 59.018 -0.046 0.000 1.744 93 C CB -1.176 26.565 27.740 0.001 0.000 1.989 93 C HN 0.601 nan 8.230 nan 0.000 0.491 94 R N 0.734 121.184 120.500 -0.082 0.000 2.091 94 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 94 R C 2.418 178.656 176.300 -0.102 0.000 1.136 94 R CA 1.482 57.526 56.100 -0.093 0.000 0.959 94 R CB -0.185 30.070 30.300 -0.076 0.000 0.856 94 R HN 0.540 nan 8.270 nan 0.000 0.437 95 R N -0.480 119.970 120.500 -0.083 0.000 2.115 95 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 95 R C 2.226 178.438 176.300 -0.148 0.000 1.111 95 R CA 1.095 57.150 56.100 -0.076 0.000 0.976 95 R CB -0.190 30.097 30.300 -0.022 0.000 0.870 95 R HN 0.238 nan 8.270 nan 0.000 0.445 96 A N 1.046 123.737 122.820 -0.216 0.000 1.929 96 A HA 0.144 4.464 4.320 -0.001 0.000 0.216 96 A C 1.257 178.636 177.584 -0.343 0.000 1.176 96 A CA 1.155 52.900 52.037 -0.488 0.000 0.628 96 A CB -0.609 18.168 19.000 -0.372 0.000 0.816 96 A HN 0.472 nan 8.150 nan 0.000 0.444 97 G N -1.522 107.143 108.800 -0.226 0.000 2.698 97 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.233 97 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.233 97 G C -0.301 174.502 174.900 -0.162 0.000 1.352 97 G CA 0.023 44.986 45.100 -0.229 0.000 0.879 97 G HN 0.882 nan 8.290 nan 0.000 0.567 98 H N -0.468 118.561 119.070 -0.069 0.000 2.897 98 H HA 0.330 4.886 4.556 -0.001 0.000 0.347 98 H C 1.073 176.365 175.328 -0.060 0.000 1.068 98 H CA -0.231 55.787 56.048 -0.051 0.000 1.426 98 H CB 0.319 30.063 29.762 -0.031 0.000 1.410 98 H HN 0.452 nan 8.280 nan 0.000 0.597 99 L N 3.227 124.498 121.223 0.081 0.000 2.410 99 L HA 0.106 4.445 4.340 -0.001 0.000 0.273 99 L C 0.749 177.616 176.870 -0.006 0.000 1.152 99 L CA -0.073 54.763 54.840 -0.005 0.000 0.855 99 L CB 0.439 42.461 42.059 -0.063 0.000 1.129 99 L HN 0.699 nan 8.230 nan 0.000 0.463 100 S N 1.096 116.796 115.700 -0.001 0.000 2.874 100 S HA 0.503 4.972 4.470 -0.001 0.000 0.318 100 S C 0.868 175.429 174.600 -0.064 0.000 1.109 100 S CA -0.089 58.117 58.200 0.011 0.000 0.878 100 S CB 1.243 64.520 63.200 0.128 0.000 1.307 100 S HN 0.630 nan 8.310 nan 0.000 0.592 101 G N -0.586 108.131 108.800 -0.139 0.000 2.679 101 G HA2 0.174 4.134 3.960 -0.001 0.000 0.212 101 G HA3 0.174 4.134 3.960 -0.001 0.000 0.212 101 G C -0.278 174.389 174.900 -0.389 0.000 1.137 101 G CA 0.068 44.993 45.100 -0.292 0.000 0.787 101 G HN 0.430 nan 8.290 nan 0.000 0.534 102 F N 1.862 121.814 119.950 0.003 0.000 2.350 102 F HA 0.325 4.851 4.527 -0.001 0.000 0.365 102 F C 0.726 176.533 175.800 0.012 0.000 1.122 102 F CA -0.879 57.135 58.000 0.023 0.000 1.139 102 F CB 0.723 39.741 39.000 0.029 0.000 1.220 102 F HN -0.271 nan 8.300 nan 0.000 0.499 103 T N 2.330 116.966 114.554 0.136 0.000 2.866 103 T HA -0.108 4.242 4.350 -0.001 0.000 0.293 103 T C -0.330 174.452 174.700 0.137 0.000 1.005 103 T CA 0.517 62.656 62.100 0.065 0.000 1.162 103 T CB -0.317 68.615 68.868 0.106 0.000 0.968 103 T HN 0.473 nan 8.240 nan 0.000 0.530 104 H N 2.132 121.205 119.070 0.006 0.000 2.504 104 H HA 0.398 4.953 4.556 -0.001 0.000 0.322 104 H C -0.239 175.112 175.328 0.037 0.000 1.055 104 H CA -0.365 55.697 56.048 0.023 0.000 1.231 104 H CB 0.657 30.421 29.762 0.003 0.000 1.417 104 H HN 0.464 nan 8.280 nan 0.000 0.472 105 T N 4.539 118.844 114.554 -0.415 0.000 2.806 105 T HA 0.687 5.036 4.350 -0.001 0.000 0.290 105 T C -0.504 173.959 174.700 -0.395 0.000 0.966 105 T CA -0.062 61.874 62.100 -0.273 0.000 1.060 105 T CB 0.808 69.600 68.868 -0.126 0.000 0.927 105 T HN 0.769 nan 8.240 nan 0.000 0.485 106 A N 2.514 125.268 122.820 -0.109 0.000 2.587 106 A HA 0.885 5.204 4.320 -0.001 0.000 0.293 106 A C -0.490 177.187 177.584 0.156 0.000 1.087 106 A CA -0.901 51.141 52.037 0.009 0.000 0.692 106 A CB 1.643 20.688 19.000 0.075 0.000 1.291 106 A HN 0.925 nan 8.150 nan 0.000 0.407 107 S N 0.056 115.838 115.700 0.137 0.000 2.546 107 S HA 0.824 5.294 4.470 -0.001 0.000 0.274 107 S C -1.329 173.356 174.600 0.141 0.000 1.121 107 S CA -0.600 57.686 58.200 0.143 0.000 0.887 107 S CB 1.480 64.717 63.200 0.061 0.000 1.094 107 S HN 1.947 nan 8.310 nan 0.000 0.474 108 L N 0.708 122.023 121.223 0.153 0.000 2.466 108 L HA 0.639 4.978 4.340 -0.001 0.000 0.258 108 L C -1.254 175.667 176.870 0.085 0.000 0.973 108 L CA -0.242 54.675 54.840 0.128 0.000 0.826 108 L CB 2.142 44.316 42.059 0.192 0.000 1.372 108 L HN 0.886 nan 8.230 nan 0.000 0.409 109 E N 2.425 122.659 120.200 0.057 0.000 2.014 109 E HA 0.204 4.553 4.350 -0.001 0.000 0.275 109 E C -0.933 175.690 176.600 0.039 0.000 0.997 109 E CA -0.063 56.359 56.400 0.037 0.000 0.804 109 E CB 1.349 31.063 29.700 0.024 0.000 1.090 109 E HN 0.591 nan 8.360 nan 0.000 0.401 110 S N 2.066 117.791 115.700 0.042 0.000 2.549 110 S HA 0.003 4.472 4.470 -0.001 0.000 0.279 110 S C 1.532 176.144 174.600 0.021 0.000 1.321 110 S CA 0.179 58.403 58.200 0.040 0.000 1.054 110 S CB 0.743 63.971 63.200 0.047 0.000 0.899 110 S HN 0.535 nan 8.310 nan 0.000 0.497 111 S N 4.883 120.592 115.700 0.015 0.000 2.465 111 S HA -0.089 4.380 4.470 -0.001 0.000 0.241 111 S C 1.531 176.133 174.600 0.003 0.000 1.000 111 S CA 0.940 59.144 58.200 0.006 0.000 0.964 111 S CB -0.582 62.618 63.200 0.001 0.000 0.763 111 S HN 0.750 nan 8.310 nan 0.000 0.512 112 L N 1.082 122.309 121.223 0.006 0.000 2.492 112 L HA 0.304 4.644 4.340 -0.001 0.000 0.223 112 L C 1.300 178.171 176.870 0.002 0.000 1.132 112 L CA 0.378 55.219 54.840 0.002 0.000 0.850 112 L CB -0.798 41.262 42.059 0.002 0.000 0.966 112 L HN 0.659 nan 8.230 nan 0.000 0.454 113 G N -1.049 107.754 108.800 0.005 0.000 2.742 113 G HA2 0.338 4.297 3.960 -0.001 0.000 0.686 113 G HA3 0.338 4.297 3.960 -0.001 0.000 0.686 113 G C -0.177 174.725 174.900 0.004 0.000 1.220 113 G CA -0.709 44.393 45.100 0.003 0.000 0.783 113 G HN 0.508 nan 8.290 nan 0.000 0.646 114 G N -0.446 108.356 108.800 0.002 0.000 2.721 114 G HA2 0.488 4.448 3.960 -0.001 0.000 0.686 114 G HA3 0.488 4.448 3.960 -0.001 0.000 0.686 114 G C 0.201 175.102 174.900 0.001 0.000 1.236 114 G CA 0.395 45.494 45.100 -0.002 0.000 0.786 114 G HN 2.737 nan 8.290 nan 0.000 0.616 115 T N -1.749 112.801 114.554 -0.006 0.000 2.845 115 T HA 0.716 5.066 4.350 -0.001 0.000 0.288 115 T C 0.068 174.749 174.700 -0.032 0.000 0.980 115 T CA -0.378 61.718 62.100 -0.006 0.000 1.071 115 T CB 2.093 70.956 68.868 -0.008 0.000 0.941 115 T HN 1.545 nan 8.240 nan 0.000 0.487 116 V N 3.304 123.196 119.914 -0.037 0.000 2.638 116 V HA 0.645 4.764 4.120 -0.001 0.000 0.306 116 V C 0.444 176.433 176.094 -0.176 0.000 1.052 116 V CA -0.957 61.249 62.300 -0.157 0.000 0.885 116 V CB 1.880 33.597 31.823 -0.177 0.000 0.999 116 V HN 1.242 nan 8.190 nan 0.000 0.424 117 T N 1.062 115.461 114.554 -0.258 0.000 2.859 117 T HA 0.820 5.169 4.350 -0.001 0.000 0.281 117 T C -0.970 173.521 174.700 -0.347 0.000 1.005 117 T CA -0.439 61.564 62.100 -0.162 0.000 1.025 117 T CB 1.286 70.114 68.868 -0.066 0.000 0.977 117 T HN 0.210 nan 8.240 nan 0.000 0.458 118 F N 1.242 121.202 119.950 0.016 0.000 2.520 118 F HA 0.568 5.095 4.527 -0.001 0.000 0.322 118 F C -0.231 175.563 175.800 -0.010 0.000 1.103 118 F CA -1.264 56.743 58.000 0.012 0.000 0.926 118 F CB 1.968 40.986 39.000 0.030 0.000 1.154 118 F HN 0.379 nan 8.300 nan 0.000 0.453 119 L N 5.049 126.369 121.223 0.162 0.000 2.280 119 L HA 0.499 4.838 4.340 -0.001 0.000 0.287 119 L C -0.982 175.891 176.870 0.005 0.000 1.023 119 L CA -0.507 54.399 54.840 0.109 0.000 0.819 119 L CB 1.207 43.383 42.059 0.194 0.000 1.212 119 L HN 0.501 nan 8.230 nan 0.000 0.420 120 L N 4.568 125.765 121.223 -0.043 0.000 2.294 120 L HA 0.499 4.838 4.340 -0.001 0.000 0.283 120 L C -0.243 176.473 176.870 -0.257 0.000 1.015 120 L CA -0.194 54.549 54.840 -0.162 0.000 0.831 120 L CB 1.214 43.248 42.059 -0.042 0.000 1.217 120 L HN 0.588 nan 8.230 nan 0.000 0.420 121 N N 2.501 120.885 118.700 -0.527 0.000 2.229 121 N HA 0.274 5.013 4.740 -0.001 0.000 0.298 121 N C 0.683 175.937 175.510 -0.427 0.000 1.114 121 N CA -0.640 52.060 53.050 -0.583 0.000 0.776 121 N CB 2.601 40.338 38.487 -1.251 0.000 1.501 121 N HN 0.571 nan 8.380 nan 0.000 0.474 122 R N 2.490 122.836 120.500 -0.256 0.000 2.140 122 R HA -0.145 4.194 4.340 -0.001 0.000 0.250 122 R C 0.436 176.640 176.300 -0.159 0.000 1.150 122 R CA 2.417 58.419 56.100 -0.164 0.000 0.966 122 R CB -0.053 30.182 30.300 -0.108 0.000 0.869 122 R HN 0.640 nan 8.270 nan 0.000 0.445 123 N N -1.421 117.183 118.700 -0.160 0.000 2.236 123 N HA 0.142 4.881 4.740 -0.001 0.000 0.196 123 N C -0.962 174.576 175.510 0.046 0.000 1.114 123 N CA 0.021 53.052 53.050 -0.031 0.000 0.859 123 N CB 0.682 39.216 38.487 0.079 0.000 0.982 123 N HN 0.148 nan 8.380 nan 0.000 0.493 124 F N -1.488 118.361 119.950 -0.169 0.000 2.703 124 F HA 0.548 5.074 4.527 -0.001 0.000 0.308 124 F C -2.007 173.597 175.800 -0.327 0.000 1.126 124 F CA -1.422 56.379 58.000 -0.333 0.000 0.959 124 F CB 0.961 39.782 39.000 -0.299 0.000 1.297 124 F HN -0.345 nan 8.300 nan 0.000 0.441 125 I N 2.720 123.088 120.570 -0.337 0.000 2.498 125 I HA 0.534 4.703 4.170 -0.001 0.000 0.290 125 I C -0.829 175.215 176.117 -0.121 0.000 1.032 125 I CA -0.763 60.367 61.300 -0.283 0.000 1.073 125 I CB 2.248 39.970 38.000 -0.463 0.000 1.251 125 I HN 0.766 nan 8.210 nan 0.000 0.426 126 R N 7.342 127.914 120.500 0.121 0.000 2.451 126 R HA 0.677 5.016 4.340 -0.001 0.000 0.307 126 R C -1.637 174.722 176.300 0.100 0.000 0.965 126 R CA -0.498 55.750 56.100 0.247 0.000 0.865 126 R CB 1.287 31.866 30.300 0.465 0.000 1.174 126 R HN 0.606 nan 8.270 nan 0.000 0.455 127 I N 3.943 124.528 120.570 0.024 0.000 2.433 127 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 127 I C -0.339 175.708 176.117 -0.117 0.000 1.001 127 I CA -1.079 60.132 61.300 -0.149 0.000 1.119 127 I CB 2.022 39.906 38.000 -0.192 0.000 1.289 127 I HN 0.372 nan 8.210 nan 0.000 0.438 128 Q N 4.867 124.567 119.800 -0.166 0.000 2.293 128 Q HA 0.498 4.837 4.340 -0.001 0.000 0.261 128 Q C -0.248 175.670 176.000 -0.137 0.000 0.960 128 Q CA -0.479 55.259 55.803 -0.108 0.000 0.882 128 Q CB 2.385 31.081 28.738 -0.070 0.000 1.275 128 Q HN 0.828 nan 8.270 nan 0.000 0.445 129 T N -2.651 111.851 114.554 -0.088 0.000 2.916 129 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 129 T C 0.551 175.228 174.700 -0.037 0.000 1.064 129 T CA -0.654 61.402 62.100 -0.073 0.000 1.011 129 T CB 1.689 70.521 68.868 -0.059 0.000 1.152 129 T HN 0.306 nan 8.240 nan 0.000 0.510 130 S N -0.352 115.330 115.700 -0.029 0.000 2.575 130 S HA 0.107 4.576 4.470 -0.001 0.000 0.215 130 S C 1.503 176.099 174.600 -0.007 0.000 0.966 130 S CA 0.873 59.065 58.200 -0.014 0.000 0.911 130 S CB -0.785 62.406 63.200 -0.015 0.000 0.780 130 S HN 0.922 nan 8.310 nan 0.000 0.514 131 T N -1.089 113.459 114.554 -0.009 0.000 3.286 131 T HA 0.129 4.478 4.350 -0.001 0.000 0.237 131 T C 1.574 176.274 174.700 0.001 0.000 0.969 131 T CA 0.865 62.963 62.100 -0.002 0.000 1.298 131 T CB -0.736 68.130 68.868 -0.003 0.000 1.053 131 T HN 0.306 nan 8.240 nan 0.000 0.402 132 V N -0.451 119.462 119.914 -0.001 0.000 3.649 132 V HA 0.653 4.773 4.120 -0.001 0.000 0.275 132 V C 1.435 177.528 176.094 -0.002 0.000 1.281 132 V CA 0.115 62.418 62.300 0.004 0.000 1.143 132 V CB -1.153 30.675 31.823 0.009 0.000 0.892 132 V HN 1.113 nan 8.190 nan 0.000 0.441 133 G N 0.993 109.788 108.800 -0.008 0.000 2.499 133 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.232 133 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.232 133 G C -0.273 174.615 174.900 -0.021 0.000 1.251 133 G CA 0.220 45.311 45.100 -0.015 0.000 0.917 133 G HN 0.841 nan 8.290 nan 0.000 0.580 134 E N -0.531 119.657 120.200 -0.021 0.000 2.283 134 E HA 0.517 4.866 4.350 -0.001 0.000 0.278 134 E C -0.442 176.171 176.600 0.022 0.000 1.027 134 E CA -0.639 55.757 56.400 -0.007 0.000 0.843 134 E CB 1.160 30.851 29.700 -0.014 0.000 1.062 134 E HN 0.549 nan 8.360 nan 0.000 0.401 135 V N 6.159 126.099 119.914 0.043 0.000 2.409 135 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 135 V C -0.667 175.513 176.094 0.143 0.000 1.020 135 V CA -0.611 61.735 62.300 0.078 0.000 0.848 135 V CB 0.817 32.675 31.823 0.058 0.000 0.990 135 V HN 0.633 nan 8.190 nan 0.000 0.430 139 I N 3.120 123.598 120.570 -0.154 0.000 2.472 139 I HA 0.363 4.533 4.170 -0.001 0.000 0.290 139 I C 0.144 176.149 176.117 -0.187 0.000 1.016 139 I CA -0.179 61.027 61.300 -0.156 0.000 1.348 139 I CB 0.721 38.656 38.000 -0.108 0.000 1.417 139 I HN 0.393 nan 8.210 nan 0.000 0.521 140 L N 7.194 128.267 121.223 -0.250 0.000 2.381 140 L HA 0.473 4.812 4.340 -0.001 0.000 0.268 140 L C -2.436 174.376 176.870 -0.097 0.000 0.997 140 L CA -1.902 52.709 54.840 -0.383 0.000 0.818 140 L CB 2.441 43.873 42.059 -1.044 0.000 1.310 140 L HN 0.330 nan 8.230 nan 0.000 0.416 141 P HA 0.053 nan 4.420 nan 0.000 0.276 141 P C -0.055 177.488 177.300 0.404 0.000 1.243 141 P CA -0.066 63.160 63.100 0.210 0.000 0.768 141 P CB 0.848 32.653 31.700 0.175 0.000 0.856 142 F N 3.066 123.145 119.950 0.214 0.000 2.262 142 F HA -0.012 4.514 4.527 -0.001 0.000 0.292 142 F C 1.217 177.099 175.800 0.136 0.000 1.081 142 F CA 1.046 59.183 58.000 0.228 0.000 1.355 142 F CB 0.304 39.411 39.000 0.179 0.000 1.069 142 F HN 0.365 nan 8.300 nan 0.000 0.506 143 S N -0.750 115.038 115.700 0.147 0.000 2.921 143 S HA 0.264 4.733 4.470 -0.001 0.000 0.315 143 S C 0.197 174.836 174.600 0.064 0.000 1.087 143 S CA 0.022 58.242 58.200 0.035 0.000 0.877 143 S CB 0.762 64.017 63.200 0.093 0.000 1.340 143 S HN 0.207 nan 8.310 nan 0.000 0.622 144 D N 0.365 120.789 120.400 0.041 0.000 2.355 144 D HA 0.059 4.698 4.640 -0.001 0.000 0.218 144 D C 1.532 177.860 176.300 0.047 0.000 1.004 144 D CA 0.921 54.944 54.000 0.040 0.000 0.880 144 D CB -0.323 40.490 40.800 0.022 0.000 0.911 144 D HN 0.455 nan 8.370 nan 0.000 0.528 145 S N -1.307 114.430 115.700 0.061 0.000 2.512 145 S HA 0.220 4.689 4.470 -0.001 0.000 0.216 145 S C 0.772 175.415 174.600 0.072 0.000 1.006 145 S CA -0.035 58.200 58.200 0.057 0.000 0.915 145 S CB -0.084 63.147 63.200 0.051 0.000 0.824 145 S HN 0.291 nan 8.310 nan 0.000 0.497 146 S N 0.000 115.767 115.700 0.112 0.000 2.661 146 S HA 0.856 5.326 4.470 -0.001 0.000 0.285 146 S C -0.816 173.882 174.600 0.163 0.000 1.138 146 S CA -0.599 57.675 58.200 0.124 0.000 0.855 146 S CB 1.895 65.186 63.200 0.152 0.000 1.136 146 S HN 0.111 nan 8.310 nan 0.000 0.484 147 S N -0.245 115.526 115.700 0.117 0.000 2.627 147 S HA 0.861 5.330 4.470 -0.001 0.000 0.283 147 S C -0.794 173.837 174.600 0.052 0.000 1.127 147 S CA -0.419 57.838 58.200 0.095 0.000 0.863 147 S CB 1.604 64.808 63.200 0.007 0.000 1.121 147 S HN 1.570 nan 8.310 nan 0.000 0.479 148 V N -0.624 119.309 119.914 0.031 0.000 3.001 148 V HA 0.730 4.849 4.120 -0.001 0.000 0.314 148 V C -1.005 175.010 176.094 -0.132 0.000 1.099 148 V CA -0.970 61.299 62.300 -0.052 0.000 0.989 148 V CB 1.376 33.177 31.823 -0.035 0.000 1.040 148 V HN 0.832 nan 8.190 nan 0.000 0.434 149 I N 2.311 122.781 120.570 -0.167 0.000 2.331 149 I HA 0.485 4.654 4.170 -0.001 0.000 0.292 149 I C -0.155 175.850 176.117 -0.187 0.000 0.998 149 I CA -0.181 60.986 61.300 -0.221 0.000 1.267 149 I CB 1.386 39.135 38.000 -0.420 0.000 1.386 149 I HN 0.818 nan 8.210 nan 0.000 0.476 150 C N 7.677 126.802 119.300 -0.293 0.000 2.322 150 C HA 0.758 5.218 4.460 -0.001 0.000 0.324 150 C C -0.267 174.550 174.990 -0.288 0.000 1.284 150 C CA -0.207 58.493 59.018 -0.529 0.000 1.606 150 C CB 0.337 27.752 27.740 -0.542 0.000 2.251 150 C HN 0.594 nan 8.230 nan 0.000 0.502 151 V N 6.807 126.579 119.914 -0.237 0.000 2.531 151 V HA 0.541 4.661 4.120 -0.001 0.000 0.301 151 V C -0.458 175.589 176.094 -0.078 0.000 1.034 151 V CA -0.469 61.806 62.300 -0.042 0.000 0.865 151 V CB 1.739 33.657 31.823 0.158 0.000 0.995 151 V HN 0.701 nan 8.190 nan 0.000 0.424 152 V N 3.522 123.431 119.914 -0.010 0.000 2.409 152 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 152 V C 0.057 176.162 176.094 0.018 0.000 1.020 152 V CA -0.236 62.040 62.300 -0.040 0.000 0.848 152 V CB 1.920 33.705 31.823 -0.064 0.000 0.990 152 V HN 0.945 nan 8.190 nan 0.000 0.430 153 T N 3.266 117.819 114.554 -0.003 0.000 2.786 153 T HA 0.516 4.866 4.350 -0.001 0.000 0.283 153 T C -0.140 174.555 174.700 -0.008 0.000 0.992 153 T CA -0.389 61.720 62.100 0.015 0.000 0.954 153 T CB 1.338 70.227 68.868 0.035 0.000 0.934 153 T HN 0.645 nan 8.240 nan 0.000 0.440 154 T N 2.926 117.468 114.554 -0.019 0.000 2.864 154 T HA 0.449 4.798 4.350 -0.001 0.000 0.299 154 T C 0.457 175.129 174.700 -0.046 0.000 1.011 154 T CA -0.749 61.326 62.100 -0.041 0.000 0.975 154 T CB 0.950 69.776 68.868 -0.070 0.000 0.962 154 T HN 0.612 nan 8.240 nan 0.000 0.448 155 V N 3.342 123.230 119.914 -0.043 0.000 2.637 155 V HA 0.418 4.538 4.120 -0.001 0.000 0.296 155 V C 0.689 176.713 176.094 -0.117 0.000 1.046 155 V CA -0.113 62.154 62.300 -0.054 0.000 1.066 155 V CB 0.316 32.118 31.823 -0.035 0.000 0.968 155 V HN 0.902 nan 8.190 nan 0.000 0.483 156 L N 2.952 124.085 121.223 -0.150 0.000 2.609 156 L HA 0.450 4.790 4.340 -0.001 0.000 0.230 156 L C 0.515 176.965 176.870 -0.701 0.000 1.087 156 L CA 0.189 54.821 54.840 -0.347 0.000 0.874 156 L CB -0.108 41.778 42.059 -0.290 0.000 1.114 156 L HN 0.754 nan 8.230 nan 0.000 0.488 157 H N -0.948 118.073 119.070 -0.081 0.000 2.996 157 H HA 0.237 4.793 4.556 -0.001 0.000 0.368 157 H C -1.808 173.464 175.328 -0.094 0.000 1.185 157 H CA -1.239 54.756 56.048 -0.089 0.000 1.160 157 H CB 1.935 31.657 29.762 -0.066 0.000 1.820 157 H HN -0.270 nan 8.280 nan 0.000 0.547 158 P HA -0.027 nan 4.420 nan 0.000 0.225 158 P C 0.403 177.626 177.300 -0.129 0.000 1.156 158 P CA 0.574 63.667 63.100 -0.012 0.000 0.787 158 P CB 1.177 32.850 31.700 -0.046 0.000 0.802 159 V N -0.532 119.215 119.914 -0.279 0.000 2.789 159 V HA 0.717 4.836 4.120 -0.001 0.000 0.311 159 V C -1.114 174.778 176.094 -0.336 0.000 1.073 159 V CA -1.301 60.763 62.300 -0.394 0.000 0.921 159 V CB 1.934 33.285 31.823 -0.786 0.000 1.009 159 V HN 0.128 nan 8.190 nan 0.000 0.426 160 A N 4.213 126.873 122.820 -0.267 0.000 2.454 160 A HA 0.631 4.950 4.320 -0.001 0.000 0.260 160 A C -0.383 177.132 177.584 -0.115 0.000 1.106 160 A CA 0.278 52.197 52.037 -0.197 0.000 0.780 160 A CB 0.015 18.906 19.000 -0.181 0.000 1.044 160 A HN 0.973 nan 8.150 nan 0.000 0.498 161 D N 0.808 121.168 120.400 -0.068 0.000 2.931 161 D HA 0.467 5.106 4.640 -0.001 0.000 0.215 161 D C -0.902 175.401 176.300 0.006 0.000 1.297 161 D CA -0.009 54.005 54.000 0.023 0.000 0.892 161 D CB 1.571 42.445 40.800 0.124 0.000 1.642 161 D HN 0.335 nan 8.370 nan 0.000 0.560 162 S N 2.316 118.020 115.700 0.007 0.000 2.593 162 S HA 0.707 5.177 4.470 -0.001 0.000 0.297 162 S C -0.381 174.220 174.600 0.002 0.000 1.112 162 S CA -0.830 57.357 58.200 -0.023 0.000 1.043 162 S CB 1.455 64.610 63.200 -0.075 0.000 1.054 162 S HN 0.319 nan 8.310 nan 0.000 0.516 163 R N 1.201 121.695 120.500 -0.010 0.000 2.599 163 R HA 0.564 4.904 4.340 -0.001 0.000 0.295 163 R C -1.056 175.211 176.300 -0.056 0.000 0.963 163 R CA -0.505 55.599 56.100 0.007 0.000 0.883 163 R CB 1.429 31.752 30.300 0.038 0.000 1.171 163 R HN 0.525 nan 8.270 nan 0.000 0.450 164 I N 2.548 123.068 120.570 -0.083 0.000 2.339 164 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 164 I C -0.469 175.623 176.117 -0.042 0.000 0.994 164 I CA -0.597 60.595 61.300 -0.180 0.000 1.191 164 I CB 1.520 39.286 38.000 -0.391 0.000 1.343 164 I HN 0.356 nan 8.210 nan 0.000 0.458 165 D N 6.071 126.396 120.400 -0.123 0.000 2.252 165 D HA 0.523 5.162 4.640 -0.001 0.000 0.245 165 D C -0.897 175.226 176.300 -0.295 0.000 1.009 165 D CA -0.119 53.838 54.000 -0.072 0.000 0.870 165 D CB 2.391 43.181 40.800 -0.017 0.000 1.251 165 D HN 0.135 nan 8.370 nan 0.000 0.460 166 F N 0.900 120.776 119.950 -0.123 0.000 2.532 166 F HA 0.447 4.974 4.527 -0.001 0.000 0.321 166 F C -0.379 175.240 175.800 -0.301 0.000 1.089 166 F CA -0.757 57.154 58.000 -0.147 0.000 0.926 166 F CB 1.459 40.361 39.000 -0.164 0.000 1.168 166 F HN 0.191 nan 8.300 nan 0.000 0.459 167 Y N -0.550 119.783 120.300 0.055 0.000 2.576 167 Y HA 0.455 5.005 4.550 -0.001 0.000 0.346 167 Y C 0.386 176.211 175.900 -0.126 0.000 1.018 167 Y CA -1.317 56.771 58.100 -0.020 0.000 1.050 167 Y CB 1.896 40.287 38.460 -0.114 0.000 1.280 167 Y HN 0.647 nan 8.280 nan 0.000 0.474 168 T N -3.146 111.446 114.554 0.064 0.000 2.748 168 T HA 0.041 4.391 4.350 -0.001 0.000 0.304 168 T C 1.215 175.772 174.700 -0.237 0.000 1.041 168 T CA 0.123 62.184 62.100 -0.065 0.000 1.033 168 T CB 0.788 69.637 68.868 -0.032 0.000 0.995 168 T HN 0.848 nan 8.240 nan 0.000 0.536 169 T N -1.800 112.612 114.554 -0.237 0.000 3.051 169 T HA -0.005 4.344 4.350 -0.001 0.000 0.269 169 T C 0.937 175.422 174.700 -0.359 0.000 1.127 169 T CA 0.822 62.714 62.100 -0.345 0.000 1.107 169 T CB -0.372 68.383 68.868 -0.189 0.000 0.898 169 T HN 0.705 nan 8.240 nan 0.000 0.517 170 E N -0.273 119.810 120.200 -0.194 0.000 2.451 170 E HA 0.314 4.664 4.350 -0.001 0.000 0.194 170 E C -0.439 176.241 176.600 0.133 0.000 1.027 170 E CA -0.465 55.924 56.400 -0.018 0.000 0.914 170 E CB -0.555 29.166 29.700 0.035 0.000 1.054 170 E HN 0.672 nan 8.360 nan 0.000 0.461 171 W N 0.316 121.639 121.300 0.038 0.000 3.750 171 W HA -0.288 4.372 4.660 -0.001 0.000 0.329 171 W C 0.333 176.984 176.519 0.220 0.000 1.247 171 W CA 0.179 57.550 57.345 0.042 0.000 0.698 171 W CB -1.538 27.868 29.460 -0.090 0.000 2.324 171 W HN -0.022 nan 8.180 nan 0.000 1.357 172 K N 2.366 122.952 120.400 0.311 0.000 2.312 172 K HA 0.226 4.546 4.320 -0.001 0.000 0.287 172 K C -1.717 175.049 176.600 0.278 0.000 1.062 172 K CA -1.544 54.895 56.287 0.253 0.000 0.934 172 K CB 0.853 33.433 32.500 0.133 0.000 1.027 172 K HN -0.275 nan 8.250 nan 0.000 0.478 173 P HA 0.066 nan 4.420 nan 0.000 0.271 173 P C -0.807 176.512 177.300 0.033 0.000 1.216 173 P CA 0.058 63.162 63.100 0.007 0.000 0.771 173 P CB 0.746 32.451 31.700 0.008 0.000 0.864 174 L N 2.647 123.887 121.223 0.028 0.000 2.322 174 L HA 0.457 4.796 4.340 -0.001 0.000 0.269 174 L C 0.903 177.876 176.870 0.172 0.000 1.012 174 L CA -1.154 53.777 54.840 0.152 0.000 0.815 174 L CB 1.357 43.593 42.059 0.295 0.000 1.295 174 L HN 0.176 nan 8.230 nan 0.000 0.438 175 K N 0.593 121.086 120.400 0.154 0.000 2.316 175 K HA 0.127 4.446 4.320 -0.001 0.000 0.289 175 K C 0.713 177.426 176.600 0.189 0.000 1.070 175 K CA -0.197 56.163 56.287 0.121 0.000 0.928 175 K CB 1.096 33.622 32.500 0.043 0.000 1.039 175 K HN 0.584 nan 8.250 nan 0.000 0.480 176 T N 2.318 117.039 114.554 0.277 0.000 2.778 176 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 176 T C 0.804 175.667 174.700 0.272 0.000 1.050 176 T CA 1.733 64.085 62.100 0.421 0.000 1.137 176 T CB -0.169 68.984 68.868 0.475 0.000 0.860 176 T HN 0.587 nan 8.240 nan 0.000 0.468 177 D N 0.725 121.201 120.400 0.126 0.000 2.221 177 D HA -0.089 4.551 4.640 -0.001 0.000 0.204 177 D C 2.024 178.280 176.300 -0.074 0.000 0.982 177 D CA 0.635 54.657 54.000 0.037 0.000 0.857 177 D CB -0.336 40.458 40.800 -0.009 0.000 0.934 177 D HN 0.293 nan 8.370 nan 0.000 0.475 178 R N -0.491 119.867 120.500 -0.237 0.000 2.115 178 R HA -0.072 4.268 4.340 -0.001 0.000 0.230 178 R C 1.073 177.031 176.300 -0.570 0.000 1.111 178 R CA 0.969 56.758 56.100 -0.518 0.000 0.976 178 R CB -0.052 29.706 30.300 -0.904 0.000 0.870 178 R HN 0.226 nan 8.270 nan 0.000 0.445 179 F N -2.233 117.666 119.950 -0.086 0.000 2.717 179 F HA 0.224 4.750 4.527 -0.001 0.000 0.297 179 F C 0.580 176.567 175.800 0.312 0.000 1.113 179 F CA -0.170 57.785 58.000 -0.075 0.000 1.319 179 F CB 0.375 38.991 39.000 -0.640 0.000 1.097 179 F HN 0.047 nan 8.300 nan 0.000 0.595 180 W N 1.999 123.450 121.300 0.252 0.000 3.405 180 W HA 0.383 5.043 4.660 -0.001 0.000 0.329 180 W C -1.967 174.639 176.519 0.144 0.000 1.142 180 W CA -0.830 56.692 57.345 0.295 0.000 1.235 180 W CB 1.110 30.837 29.460 0.446 0.000 1.341 180 W HN -0.222 nan 8.180 nan 0.000 0.481 181 Q N 4.571 123.932 119.800 -0.731 0.000 2.348 181 Q HA 0.179 4.518 4.340 -0.001 0.000 0.265 181 Q C -0.494 174.771 176.000 -1.226 0.000 0.998 181 Q CA -0.554 54.825 55.803 -0.708 0.000 0.831 181 Q CB 1.907 30.437 28.738 -0.345 0.000 1.251 181 Q HN 0.507 nan 8.270 nan 0.000 0.456 182 Q N 5.288 124.610 119.800 -0.797 0.000 2.274 182 Q HA 0.164 4.503 4.340 -0.001 0.000 0.280 182 Q C -2.143 173.711 176.000 -0.244 0.000 1.047 182 Q CA -0.864 54.702 55.803 -0.396 0.000 0.907 182 Q CB 0.669 29.438 28.738 0.052 0.000 1.171 182 Q HN 0.405 nan 8.270 nan 0.000 0.381 183 P HA 0.054 nan 4.420 nan 0.000 0.272 183 P C -0.883 176.467 177.300 0.083 0.000 1.223 183 P CA 0.061 63.167 63.100 0.009 0.000 0.784 183 P CB 0.678 32.448 31.700 0.117 0.000 0.923 184 R N 0.853 121.373 120.500 0.035 0.000 2.615 184 R HA 0.184 4.523 4.340 -0.001 0.000 0.270 184 R C 1.440 177.803 176.300 0.105 0.000 1.081 184 R CA -0.764 55.358 56.100 0.036 0.000 1.154 184 R CB 0.068 30.353 30.300 -0.025 0.000 1.063 184 R HN 0.362 nan 8.270 nan 0.000 0.519 185 I N 2.070 122.686 120.570 0.076 0.000 2.454 185 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 185 I C 1.966 177.990 176.117 -0.155 0.000 1.156 185 I CA 1.565 62.942 61.300 0.129 0.000 1.433 185 I CB -0.380 37.680 38.000 0.099 0.000 1.082 185 I HN 0.728 nan 8.210 nan 0.000 0.432 186 E N -0.876 119.019 120.200 -0.508 0.000 2.268 186 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 186 E C 1.241 177.460 176.600 -0.635 0.000 0.995 186 E CA 1.196 56.849 56.400 -1.245 0.000 0.836 186 E CB -0.552 28.751 29.700 -0.662 0.000 0.763 186 E HN 0.432 nan 8.360 nan 0.000 0.491 187 D N 0.328 120.552 120.400 -0.293 0.000 2.311 187 D HA -0.131 4.508 4.640 -0.001 0.000 0.212 187 D C 0.585 176.672 176.300 -0.356 0.000 0.972 187 D CA 0.862 54.685 54.000 -0.294 0.000 0.887 187 D CB -0.112 40.485 40.800 -0.338 0.000 0.915 187 D HN 0.347 nan 8.370 nan 0.000 0.497 188 F N -0.520 119.409 119.950 -0.035 0.000 2.639 188 F HA 0.159 4.685 4.527 -0.001 0.000 0.302 188 F C 0.431 176.417 175.800 0.310 0.000 1.097 188 F CA -0.518 57.551 58.000 0.114 0.000 1.294 188 F CB 0.213 39.285 39.000 0.119 0.000 1.027 188 F HN -0.283 nan 8.300 nan 0.000 0.550 189 F N 1.392 121.489 119.950 0.245 0.000 2.389 189 F HA 0.302 4.829 4.527 -0.001 0.000 0.337 189 F C 0.630 176.528 175.800 0.163 0.000 1.112 189 F CA -1.716 56.439 58.000 0.259 0.000 1.192 189 F CB 0.121 39.306 39.000 0.307 0.000 1.185 189 F HN -0.263 nan 8.300 nan 0.000 0.552 190 L N 3.723 125.146 121.223 0.333 0.000 2.476 190 L HA 0.188 4.528 4.340 -0.001 0.000 0.264 190 L C -1.883 175.081 176.870 0.156 0.000 1.224 190 L CA -1.659 53.288 54.840 0.179 0.000 0.821 190 L CB -0.044 42.088 42.059 0.121 0.000 1.101 190 L HN 0.391 nan 8.230 nan 0.000 0.488 191 P HA -0.009 nan 4.420 nan 0.000 0.267 191 P C -0.511 176.817 177.300 0.047 0.000 1.200 191 P CA 0.337 63.421 63.100 -0.025 0.000 0.772 191 P CB 0.164 31.718 31.700 -0.242 0.000 0.855 192 H N -2.640 116.472 119.070 0.071 0.000 3.080 192 H HA -0.138 4.417 4.556 -0.001 0.000 0.254 192 H C -0.271 175.080 175.328 0.039 0.000 1.179 192 H CA 0.010 56.085 56.048 0.045 0.000 1.144 192 H CB -2.119 27.665 29.762 0.036 0.000 1.261 192 H HN 0.388 nan 8.280 nan 0.000 0.333 193 T N 1.712 116.371 114.554 0.175 0.000 2.871 193 T HA 0.011 4.360 4.350 -0.001 0.000 0.296 193 T C 0.482 175.151 174.700 -0.052 0.000 0.998 193 T CA 0.247 62.389 62.100 0.070 0.000 1.162 193 T CB 0.669 69.592 68.868 0.092 0.000 0.947 193 T HN 0.235 nan 8.240 nan 0.000 0.536 194 D N 2.455 122.779 120.400 -0.127 0.000 2.396 194 D HA 0.189 4.828 4.640 -0.001 0.000 0.225 194 D C 0.951 177.008 176.300 -0.406 0.000 1.121 194 D CA -0.693 53.195 54.000 -0.187 0.000 0.853 194 D CB 0.679 41.420 40.800 -0.098 0.000 1.043 194 D HN 0.333 nan 8.370 nan 0.000 0.500 195 R N 1.870 122.044 120.500 -0.543 0.000 2.339 195 R HA 0.014 4.353 4.340 -0.001 0.000 0.199 195 R C 0.876 176.874 176.300 -0.503 0.000 1.018 195 R CA 0.700 56.218 56.100 -0.970 0.000 1.036 195 R CB 0.339 30.175 30.300 -0.775 0.000 0.899 195 R HN 0.422 nan 8.270 nan 0.000 0.473 196 Q N -0.024 119.616 119.800 -0.267 0.000 2.198 196 Q HA 0.099 4.439 4.340 -0.001 0.000 0.209 196 Q C 0.077 176.036 176.000 -0.067 0.000 0.848 196 Q CA 0.048 55.771 55.803 -0.133 0.000 0.974 196 Q CB 1.269 29.947 28.738 -0.100 0.000 1.115 196 Q HN 0.200 nan 8.270 nan 0.000 0.494 197 S N -0.950 114.709 115.700 -0.067 0.000 2.585 197 S HA 0.113 4.582 4.470 -0.001 0.000 0.273 197 S C 0.929 175.582 174.600 0.088 0.000 1.339 197 S CA -0.565 57.649 58.200 0.024 0.000 1.028 197 S CB 0.774 63.987 63.200 0.022 0.000 0.906 197 S HN 0.292 nan 8.310 nan 0.000 0.528 198 Y N 2.613 122.925 120.300 0.019 0.000 2.114 198 Y HA -0.216 4.334 4.550 -0.001 0.000 0.282 198 Y C 2.590 178.525 175.900 0.059 0.000 1.165 198 Y CA 2.332 60.453 58.100 0.034 0.000 1.148 198 Y CB -0.891 37.587 38.460 0.031 0.000 0.972 198 Y HN 0.905 nan 8.280 nan 0.000 0.504 199 A N -0.682 122.330 122.820 0.320 0.000 1.883 199 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 199 A C 2.101 179.812 177.584 0.212 0.000 1.186 199 A CA 1.881 54.092 52.037 0.291 0.000 0.624 199 A CB -1.596 17.585 19.000 0.303 0.000 0.822 199 A HN 0.731 nan 8.150 nan 0.000 0.444 200 Y N 0.368 120.580 120.300 -0.148 0.000 2.145 200 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 200 Y C 2.614 178.433 175.900 -0.135 0.000 1.145 200 Y CA 2.390 60.224 58.100 -0.444 0.000 1.148 200 Y CB -0.339 37.708 38.460 -0.688 0.000 0.981 200 Y HN 0.426 nan 8.280 nan 0.000 0.507 201 Q N -0.354 119.481 119.800 0.058 0.000 2.170 201 Q HA -0.183 4.156 4.340 -0.001 0.000 0.203 201 Q C 2.431 178.395 176.000 -0.060 0.000 0.976 201 Q CA 1.321 57.111 55.803 -0.023 0.000 0.858 201 Q CB -0.302 28.382 28.738 -0.090 0.000 0.907 201 Q HN 0.624 nan 8.270 nan 0.000 0.433 202 A N 0.422 123.202 122.820 -0.066 0.000 1.968 202 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 202 A C 1.787 179.391 177.584 0.033 0.000 1.169 202 A CA 0.974 52.997 52.037 -0.024 0.000 0.638 202 A CB -0.049 18.979 19.000 0.046 0.000 0.812 202 A HN 0.234 nan 8.150 nan 0.000 0.446 203 I N -1.903 118.699 120.570 0.054 0.000 3.427 203 I HA -0.006 4.163 4.170 -0.001 0.000 0.288 203 I C 1.983 178.097 176.117 -0.006 0.000 1.249 203 I CA 0.117 61.457 61.300 0.067 0.000 1.421 203 I CB -1.542 36.578 38.000 0.200 0.000 1.086 203 I HN 0.492 nan 8.210 nan 0.000 0.448 204 Y N 2.931 123.094 120.300 -0.228 0.000 2.062 204 Y HA -0.358 4.192 4.550 -0.001 0.000 0.276 204 Y C 2.556 178.384 175.900 -0.119 0.000 1.189 204 Y CA 2.351 60.265 58.100 -0.310 0.000 1.130 204 Y CB -0.354 37.922 38.460 -0.305 0.000 0.959 204 Y HN 0.140 nan 8.280 nan 0.000 0.499 205 A N -1.438 121.318 122.820 -0.106 0.000 2.121 205 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 205 A C 2.253 179.747 177.584 -0.151 0.000 1.154 205 A CA 1.613 53.558 52.037 -0.153 0.000 0.679 205 A CB -0.794 18.209 19.000 0.005 0.000 0.795 205 A HN 0.463 nan 8.150 nan 0.000 0.458 206 S N -0.549 115.087 115.700 -0.107 0.000 2.558 206 S HA 0.187 4.657 4.470 -0.001 0.000 0.217 206 S C 1.389 175.936 174.600 -0.087 0.000 0.975 206 S CA 0.089 58.248 58.200 -0.068 0.000 0.912 206 S CB -0.180 63.008 63.200 -0.020 0.000 0.776 206 S HN 0.548 nan 8.310 nan 0.000 0.526 207 L N 1.513 122.646 121.223 -0.151 0.000 2.313 207 L HA 0.048 4.387 4.340 -0.001 0.000 0.214 207 L C 0.804 177.583 176.870 -0.151 0.000 1.119 207 L CA 0.564 55.339 54.840 -0.109 0.000 0.809 207 L CB -0.326 41.682 42.059 -0.086 0.000 0.933 207 L HN 0.311 nan 8.230 nan 0.000 0.449 208 T N -2.601 111.828 114.554 -0.209 0.000 2.885 208 T HA 0.515 4.864 4.350 -0.001 0.000 0.285 208 T C -2.521 172.054 174.700 -0.209 0.000 1.019 208 T CA -2.117 59.854 62.100 -0.215 0.000 1.010 208 T CB 1.357 70.109 68.868 -0.195 0.000 1.022 208 T HN -0.234 nan 8.240 nan 0.000 0.466 209 P HA 0.225 nan 4.420 nan 0.000 0.265 209 P C -0.358 176.566 177.300 -0.627 0.000 1.193 209 P CA -0.284 62.513 63.100 -0.506 0.000 0.765 209 P CB 0.248 31.508 31.700 -0.733 0.000 0.823 210 S N 2.463 117.919 115.700 -0.406 0.000 3.940 210 S HA 0.197 4.666 4.470 -0.001 0.000 0.210 210 S C 0.063 174.527 174.600 -0.227 0.000 1.419 210 S CA -0.372 57.672 58.200 -0.258 0.000 0.912 210 S CB -1.018 62.108 63.200 -0.122 0.000 1.489 210 S HN 0.261 nan 8.310 nan 0.000 0.469 214 V N 2.261 122.115 119.914 -0.100 0.000 2.532 214 V HA 0.642 4.762 4.120 -0.001 0.000 0.295 214 V C -0.273 175.700 176.094 -0.201 0.000 1.041 214 V CA -0.402 61.800 62.300 -0.163 0.000 0.926 214 V CB 1.743 33.402 31.823 -0.272 0.000 0.992 214 V HN 0.679 nan 8.190 nan 0.000 0.457 215 S N 4.344 119.914 115.700 -0.216 0.000 2.669 215 S HA 0.520 4.989 4.470 -0.001 0.000 0.315 215 S C -0.893 173.524 174.600 -0.305 0.000 1.106 215 S CA -0.529 57.495 58.200 -0.293 0.000 1.107 215 S CB 0.688 63.741 63.200 -0.245 0.000 0.990 215 S HN 0.588 nan 8.310 nan 0.000 0.471 216 L N 5.246 126.247 121.223 -0.369 0.000 2.367 216 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 216 L C 0.584 177.303 176.870 -0.251 0.000 1.129 216 L CA 0.559 55.272 54.840 -0.213 0.000 0.839 216 L CB 1.169 43.235 42.059 0.011 0.000 1.133 216 L HN 0.647 nan 8.230 nan 0.000 0.453 217 S N 2.814 118.460 115.700 -0.089 0.000 2.563 217 S HA 0.009 4.478 4.470 -0.001 0.000 0.284 217 S C 1.071 175.665 174.600 -0.011 0.000 1.331 217 S CA 0.168 58.320 58.200 -0.080 0.000 1.047 217 S CB 0.334 63.533 63.200 -0.001 0.000 0.859 217 S HN 0.839 nan 8.310 nan 0.000 0.514 218 E N 2.133 122.260 120.200 -0.120 0.000 2.285 218 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 218 E C 1.236 177.850 176.600 0.024 0.000 0.997 218 E CA 0.940 57.246 56.400 -0.157 0.000 0.845 218 E CB 0.168 29.498 29.700 -0.616 0.000 0.782 218 E HN 0.797 nan 8.360 nan 0.000 0.491 219 E N -0.373 119.838 120.200 0.019 0.000 2.536 219 E HA 0.081 4.431 4.350 -0.001 0.000 0.220 219 E C 0.277 176.909 176.600 0.053 0.000 0.876 219 E CA 0.034 56.464 56.400 0.048 0.000 1.190 219 E CB 1.024 30.740 29.700 0.027 0.000 1.191 219 E HN 0.026 nan 8.360 nan 0.000 0.557 220 S N 0.387 116.122 115.700 0.059 0.000 2.671 220 S HA 0.377 4.846 4.470 -0.001 0.000 0.299 220 S C -0.690 173.976 174.600 0.111 0.000 1.116 220 S CA -0.976 57.272 58.200 0.080 0.000 0.912 220 S CB 1.607 64.854 63.200 0.080 0.000 1.130 220 S HN -0.158 nan 8.310 nan 0.000 0.501 221 D N 2.231 122.715 120.400 0.141 0.000 2.713 221 D HA 0.337 4.977 4.640 -0.001 0.000 0.229 221 D C 0.080 176.591 176.300 0.352 0.000 1.136 221 D CA 0.203 54.318 54.000 0.191 0.000 1.010 221 D CB -0.163 40.735 40.800 0.162 0.000 1.084 221 D HN 0.718 nan 8.370 nan 0.000 0.495 222 T N -1.812 112.940 114.554 0.329 0.000 2.883 222 T HA 0.725 5.074 4.350 -0.001 0.000 0.301 222 T C -0.675 174.163 174.700 0.230 0.000 1.158 222 T CA -1.038 61.277 62.100 0.357 0.000 1.007 222 T CB 1.993 70.992 68.868 0.217 0.000 1.186 222 T HN 0.069 nan 8.240 nan 0.000 0.499 223 L N -1.578 119.733 121.223 0.147 0.000 2.415 223 L HA 0.983 5.323 4.340 -0.001 0.000 0.256 223 L C -0.643 176.248 176.870 0.035 0.000 1.010 223 L CA -0.924 53.880 54.840 -0.060 0.000 0.826 223 L CB 1.819 43.640 42.059 -0.396 0.000 1.405 223 L HN 0.828 nan 8.230 nan 0.000 0.410 224 S N 1.449 117.143 115.700 -0.010 0.000 2.513 224 S HA 0.841 5.310 4.470 -0.001 0.000 0.299 224 S C -1.114 173.520 174.600 0.057 0.000 1.087 224 S CA -0.580 57.662 58.200 0.069 0.000 1.012 224 S CB 1.032 64.252 63.200 0.033 0.000 1.044 224 S HN 0.899 nan 8.310 nan 0.000 0.485 225 I N 4.826 125.507 120.570 0.186 0.000 2.533 225 I HA 0.610 4.780 4.170 -0.001 0.000 0.290 225 I C -0.944 175.374 176.117 0.336 0.000 1.056 225 I CA -0.877 60.555 61.300 0.219 0.000 1.057 225 I CB 1.392 39.581 38.000 0.315 0.000 1.240 225 I HN 0.826 nan 8.210 nan 0.000 0.423 226 R N 5.017 125.631 120.500 0.190 0.000 2.534 226 R HA 0.533 4.873 4.340 -0.001 0.000 0.301 226 R C -1.255 174.963 176.300 -0.137 0.000 0.961 226 R CA -0.902 55.271 56.100 0.122 0.000 0.871 226 R CB 1.587 31.915 30.300 0.046 0.000 1.170 226 R HN 0.546 nan 8.270 nan 0.000 0.446 227 Q N 1.150 120.619 119.800 -0.551 0.000 2.337 227 Q HA 0.152 4.491 4.340 -0.001 0.000 0.270 227 Q C -0.077 175.777 176.000 -0.244 0.000 1.002 227 Q CA 0.091 55.524 55.803 -0.617 0.000 0.888 227 Q CB 1.198 29.328 28.738 -1.014 0.000 1.222 227 Q HN 0.806 nan 8.270 nan 0.000 0.400 228 T N -1.471 113.003 114.554 -0.132 0.000 3.228 228 T HA 0.221 4.571 4.350 -0.001 0.000 0.278 228 T C 0.838 175.538 174.700 0.000 0.000 1.014 228 T CA -0.060 62.004 62.100 -0.059 0.000 0.904 228 T CB -0.042 68.795 68.868 -0.053 0.000 1.110 228 T HN 0.344 nan 8.240 nan 0.000 0.541 229 V N 1.950 121.857 119.914 -0.012 0.000 2.358 229 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 229 V C 2.928 179.019 176.094 -0.006 0.000 1.047 229 V CA 2.342 64.658 62.300 0.027 0.000 1.035 229 V CB -1.164 30.647 31.823 -0.020 0.000 0.658 229 V HN 0.557 nan 8.190 nan 0.000 0.452 230 T N 0.972 115.500 114.554 -0.043 0.000 2.699 230 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 230 T C 1.735 176.415 174.700 -0.033 0.000 1.036 230 T CA 1.964 64.034 62.100 -0.049 0.000 1.147 230 T CB -0.396 68.435 68.868 -0.062 0.000 0.862 230 T HN 0.870 nan 8.240 nan 0.000 0.446 231 E N 1.483 121.663 120.200 -0.032 0.000 2.268 231 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 231 E C 2.059 178.647 176.600 -0.021 0.000 0.995 231 E CA 1.515 57.898 56.400 -0.029 0.000 0.836 231 E CB -0.669 29.007 29.700 -0.040 0.000 0.763 231 E HN 0.658 nan 8.360 nan 0.000 0.491 232 T N -0.447 114.103 114.554 -0.006 0.000 3.055 232 T HA 0.063 4.413 4.350 -0.001 0.000 0.265 232 T C 1.090 175.797 174.700 0.011 0.000 1.111 232 T CA -0.006 62.100 62.100 0.010 0.000 1.118 232 T CB -0.381 68.524 68.868 0.063 0.000 0.909 232 T HN 0.039 nan 8.240 nan 0.000 0.501 233 L N 1.860 123.085 121.223 0.002 0.000 2.417 233 L HA 0.546 4.885 4.340 -0.001 0.000 0.268 233 L C 1.088 177.959 176.870 0.002 0.000 1.158 233 L CA -0.974 53.867 54.840 0.002 0.000 0.819 233 L CB 0.185 42.238 42.059 -0.009 0.000 1.112 233 L HN 0.218 nan 8.230 nan 0.000 0.458 234 A N 1.987 124.812 122.820 0.008 0.000 2.507 234 A HA 0.040 4.360 4.320 -0.001 0.000 0.235 234 A C 1.184 178.772 177.584 0.006 0.000 1.070 234 A CA -0.279 51.763 52.037 0.008 0.000 0.768 234 A CB 0.232 19.240 19.000 0.014 0.000 1.011 234 A HN 0.848 nan 8.150 nan 0.000 0.502 235 E N 0.901 121.104 120.200 0.005 0.000 2.118 235 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 235 E C 1.794 178.399 176.600 0.008 0.000 0.992 235 E CA 1.546 57.948 56.400 0.004 0.000 0.804 235 E CB -0.110 29.591 29.700 0.002 0.000 0.741 235 E HN 0.878 nan 8.360 nan 0.000 0.458 236 E N 0.629 120.837 120.200 0.014 0.000 2.427 236 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 236 E C 1.095 177.713 176.600 0.030 0.000 1.028 236 E CA 0.630 57.042 56.400 0.021 0.000 0.864 236 E CB -0.053 29.662 29.700 0.024 0.000 0.813 236 E HN 0.346 nan 8.360 nan 0.000 0.514 237 E N 0.841 121.057 120.200 0.026 0.000 2.276 237 E HA 0.051 4.400 4.350 -0.001 0.000 0.193 237 E C 1.780 178.391 176.600 0.018 0.000 0.983 237 E CA 0.066 56.486 56.400 0.034 0.000 0.861 237 E CB 0.229 29.946 29.700 0.028 0.000 0.817 237 E HN 0.186 nan 8.360 nan 0.000 0.485 238 K N 0.774 121.175 120.400 0.002 0.000 2.063 238 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 238 K C -0.892 175.697 176.600 -0.017 0.000 1.048 238 K CA 1.257 57.532 56.287 -0.019 0.000 0.928 238 K CB -0.764 31.724 32.500 -0.019 0.000 0.713 238 K HN 0.060 nan 8.250 nan 0.000 0.442 239 P HA -0.125 nan 4.420 nan 0.000 0.220 239 P C 1.031 178.349 177.300 0.030 0.000 1.148 239 P CA 1.061 64.167 63.100 0.010 0.000 0.803 239 P CB 0.082 31.790 31.700 0.015 0.000 0.782 240 L N -1.015 120.241 121.223 0.055 0.000 2.049 240 L HA -0.033 4.306 4.340 -0.001 0.000 0.203 240 L C 2.516 179.454 176.870 0.113 0.000 1.074 240 L CA 1.349 56.261 54.840 0.120 0.000 0.749 240 L CB -1.338 40.821 42.059 0.167 0.000 0.907 240 L HN -0.093 nan 8.230 nan 0.000 0.439 241 A N 0.329 123.142 122.820 -0.012 0.000 1.978 241 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 241 A C 2.472 179.813 177.584 -0.405 0.000 1.170 241 A CA 1.691 53.531 52.037 -0.327 0.000 0.636 241 A CB -0.667 18.168 19.000 -0.276 0.000 0.810 241 A HN 0.415 nan 8.150 nan 0.000 0.448 242 A N 0.533 123.258 122.820 -0.158 0.000 2.070 242 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 242 A C 2.030 179.576 177.584 -0.064 0.000 1.159 242 A CA 1.337 53.309 52.037 -0.109 0.000 0.656 242 A CB -0.827 18.147 19.000 -0.043 0.000 0.800 242 A HN 1.061 nan 8.150 nan 0.000 0.453 243 I N -3.817 116.758 120.570 0.008 0.000 2.830 243 I HA 0.026 4.195 4.170 -0.001 0.000 0.263 243 I C 1.714 177.932 176.117 0.168 0.000 1.230 243 I CA 1.636 62.998 61.300 0.104 0.000 1.480 243 I CB -0.119 37.978 38.000 0.163 0.000 1.095 243 I HN 0.372 nan 8.210 nan 0.000 0.455 244 F N -0.438 119.506 119.950 -0.011 0.000 2.883 244 F HA 0.477 5.003 4.527 -0.001 0.000 0.351 244 F C -0.082 175.703 175.800 -0.026 0.000 0.970 244 F CA -0.748 57.215 58.000 -0.062 0.000 1.130 244 F CB -0.051 38.842 39.000 -0.179 0.000 1.015 244 F HN -0.075 nan 8.300 nan 0.000 0.585 245 L N 2.476 123.303 121.223 -0.659 0.000 2.262 245 L HA 0.581 4.921 4.340 -0.001 0.000 0.288 245 L C -0.048 176.787 176.870 -0.058 0.000 1.035 245 L CA -0.773 53.890 54.840 -0.295 0.000 0.820 245 L CB 1.003 42.747 42.059 -0.525 0.000 1.204 245 L HN 0.216 nan 8.230 nan 0.000 0.424 246 S N 6.208 121.985 115.700 0.128 0.000 2.541 246 S HA 0.626 5.095 4.470 -0.001 0.000 0.283 246 S C -1.748 172.934 174.600 0.136 0.000 1.196 246 S CA -1.240 57.031 58.200 0.118 0.000 1.062 246 S CB 1.170 64.464 63.200 0.157 0.000 1.009 246 S HN 0.632 nan 8.310 nan 0.000 0.502 247 P HA 0.141 nan 4.420 nan 0.000 0.245 247 P C -0.026 177.342 177.300 0.112 0.000 1.206 247 P CA 0.084 63.226 63.100 0.070 0.000 0.781 247 P CB -0.002 31.713 31.700 0.025 0.000 0.994 248 E N 2.205 122.485 120.200 0.133 0.000 2.417 248 E HA 0.149 4.499 4.350 -0.001 0.000 0.261 248 E C -2.129 174.587 176.600 0.192 0.000 1.000 248 E CA -2.037 54.437 56.400 0.123 0.000 0.919 248 E CB -0.264 29.489 29.700 0.088 0.000 0.955 248 E HN 0.153 nan 8.360 nan 0.000 0.455 249 P HA 0.112 nan 4.420 nan 0.000 0.274 249 P C -0.869 176.522 177.300 0.151 0.000 1.231 249 P CA -0.060 63.166 63.100 0.209 0.000 0.790 249 P CB 0.528 32.306 31.700 0.130 0.000 0.951 250 L N 1.515 122.842 121.223 0.174 0.000 2.307 250 L HA 0.464 4.804 4.340 -0.001 0.000 0.282 250 L C -0.139 176.828 176.870 0.161 0.000 1.051 250 L CA -0.954 53.921 54.840 0.059 0.000 0.804 250 L CB 1.223 43.257 42.059 -0.040 0.000 1.197 250 L HN 0.056 nan 8.230 nan 0.000 0.431 251 V N 2.773 122.718 119.914 0.051 0.000 2.547 251 V HA 0.443 4.563 4.120 -0.001 0.000 0.299 251 V C -0.826 175.291 176.094 0.038 0.000 1.040 251 V CA -0.553 61.816 62.300 0.115 0.000 0.913 251 V CB 1.601 33.462 31.823 0.064 0.000 0.992 251 V HN 0.444 nan 8.190 nan 0.000 0.449 252 Y N 2.823 123.225 120.300 0.170 0.000 2.499 252 Y HA 0.704 5.253 4.550 -0.001 0.000 0.347 252 Y C 0.128 176.263 175.900 0.391 0.000 0.987 252 Y CA -0.779 57.495 58.100 0.290 0.000 1.044 252 Y CB 2.211 40.908 38.460 0.395 0.000 1.245 252 Y HN 0.483 nan 8.280 nan 0.000 0.461 253 R N 2.286 123.128 120.500 0.569 0.000 2.621 253 R HA 0.225 4.564 4.340 -0.001 0.000 0.292 253 R C -1.493 175.112 176.300 0.508 0.000 0.969 253 R CA -0.688 55.702 56.100 0.484 0.000 0.887 253 R CB 1.259 31.712 30.300 0.256 0.000 1.180 253 R HN 0.875 nan 8.270 nan 0.000 0.450 254 W N 5.901 127.294 121.300 0.154 0.000 2.419 254 W HA 0.171 4.830 4.660 -0.001 0.000 0.312 254 W C -1.279 175.200 176.519 -0.067 0.000 1.323 254 W CA 0.117 57.344 57.345 -0.198 0.000 1.293 254 W CB 0.867 30.114 29.460 -0.355 0.000 1.324 254 W HN 0.569 nan 8.180 nan 0.000 0.512 255 Q N 4.293 123.866 119.800 -0.379 0.000 2.269 255 Q HA 0.090 4.430 4.340 -0.001 0.000 0.263 255 Q C 0.187 175.901 176.000 -0.475 0.000 0.983 255 Q CA -0.340 55.293 55.803 -0.283 0.000 0.777 255 Q CB 1.844 30.513 28.738 -0.115 0.000 1.273 255 Q HN 0.577 nan 8.270 nan 0.000 0.440 256 S N 0.768 116.202 115.700 -0.444 0.000 3.524 256 S HA -0.236 4.233 4.470 -0.001 0.000 0.377 256 S C 0.763 174.978 174.600 -0.642 0.000 0.949 256 S CA 0.767 58.700 58.200 -0.444 0.000 1.264 256 S CB -2.062 60.963 63.200 -0.292 0.000 0.918 256 S HN 1.675 nan 8.310 nan 0.000 0.517 257 G N 0.335 108.544 108.800 -0.985 0.000 2.147 257 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 257 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 257 G C -0.045 174.212 174.900 -1.073 0.000 1.005 257 G CA 0.724 45.256 45.100 -0.946 0.000 0.713 257 G HN 1.987 nan 8.290 nan 0.000 0.515 258 R N -2.331 117.279 120.500 -1.483 0.000 2.690 258 R HA 0.661 5.001 4.340 -0.001 0.000 0.269 258 R C -1.229 174.824 176.300 -0.411 0.000 1.037 258 R CA -1.271 54.391 56.100 -0.731 0.000 0.877 258 R CB 0.533 30.679 30.300 -0.257 0.000 1.255 258 R HN 0.070 nan 8.270 nan 0.000 0.467 259 F N 1.164 121.300 119.950 0.310 0.000 2.420 259 F HA 0.437 4.964 4.527 -0.001 0.000 0.352 259 F C 0.032 176.087 175.800 0.425 0.000 1.108 259 F CA -0.184 58.126 58.000 0.516 0.000 1.162 259 F CB 1.886 41.345 39.000 0.766 0.000 1.118 259 F HN 0.160 nan 8.300 nan 0.000 0.510 260 V N 4.204 124.463 119.914 0.575 0.000 2.540 260 V HA 0.415 4.535 4.120 -0.001 0.000 0.302 260 V C -0.162 176.049 176.094 0.194 0.000 1.035 260 V CA -1.234 61.256 62.300 0.318 0.000 0.873 260 V CB 1.772 33.667 31.823 0.121 0.000 0.992 260 V HN 0.560 nan 8.190 nan 0.000 0.428 261 R N 4.254 124.680 120.500 -0.123 0.000 2.484 261 R HA 0.159 4.499 4.340 -0.001 0.000 0.293 261 R C 0.143 176.288 176.300 -0.259 0.000 1.023 261 R CA 0.507 56.236 56.100 -0.618 0.000 1.037 261 R CB 0.279 30.212 30.300 -0.613 0.000 0.951 261 R HN 0.659 nan 8.270 nan 0.000 0.418 262 Q N 0.000 119.664 119.800 -0.226 0.000 2.315 262 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 262 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 262 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481