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_B DATA FIRST_RESID 65 DATA SEQUENCE VAGELERCFL AXPESVLPIV TXEERNDLCR RAGHLSGFTH TASLESSXXG DATA SEQUENCE TVTFLLNRNF IRIQTSTVGE VFXRILPFSD SSSVICVVTT VLHPVADSRI DATA SEQUENCE DFYTTEWKPL KTDRFWQQPR IEDFFLPHTD RQSYAYQAIY ASLTPSYXQV DATA SEQUENCE SLSEESDTLS IRQTVTETLA EEEKPLAAIF LSPEPLVYRW QSGRFVRQVR 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 175.787 176.094 -0.512 0.000 1.182 65 V CA 0.000 62.093 62.300 -0.345 0.000 1.235 65 V CB 0.000 31.682 31.823 -0.236 0.000 1.184 66 A N 1.368 123.762 122.820 -0.710 0.000 2.488 66 A HA 0.630 4.950 4.320 0.001 0.000 0.249 66 A C 0.938 178.420 177.584 -0.169 0.000 1.083 66 A CA 0.953 52.748 52.037 -0.402 0.000 0.768 66 A CB 0.091 18.982 19.000 -0.182 0.000 1.017 66 A HN 0.727 nan 8.150 nan 0.000 0.496 67 G N 0.443 109.181 108.800 -0.102 0.000 2.621 67 G HA2 0.315 4.276 3.960 0.001 0.000 0.271 67 G HA3 0.315 4.276 3.960 0.001 0.000 0.271 67 G C 0.670 175.548 174.900 -0.037 0.000 1.236 67 G CA 0.209 45.271 45.100 -0.063 0.000 0.958 67 G HN 0.877 nan 8.290 nan 0.000 0.512 68 E N -0.960 119.221 120.200 -0.031 0.000 2.077 68 E HA -0.153 4.197 4.350 0.001 0.000 0.193 68 E C 2.393 178.988 176.600 -0.009 0.000 0.989 68 E CA 0.704 57.091 56.400 -0.022 0.000 0.800 68 E CB -0.064 29.618 29.700 -0.031 0.000 0.746 68 E HN 0.324 nan 8.360 nan 0.000 0.452 69 L N 1.489 122.700 121.223 -0.019 0.000 2.056 69 L HA -0.155 4.186 4.340 0.001 0.000 0.207 69 L C 2.240 179.146 176.870 0.059 0.000 1.078 69 L CA 2.062 56.900 54.840 -0.004 0.000 0.749 69 L CB -0.513 41.512 42.059 -0.057 0.000 0.901 69 L HN 0.155 nan 8.230 nan 0.000 0.433 70 E N -0.470 119.747 120.200 0.029 0.000 2.070 70 E HA -0.298 4.052 4.350 0.001 0.000 0.197 70 E C 2.309 178.999 176.600 0.149 0.000 1.004 70 E CA 1.667 58.115 56.400 0.080 0.000 0.805 70 E CB -0.119 29.611 29.700 0.050 0.000 0.744 70 E HN 0.486 nan 8.360 nan 0.000 0.451 71 R N -0.278 120.282 120.500 0.100 0.000 2.096 71 R HA -0.105 4.235 4.340 0.001 0.000 0.235 71 R C 2.647 179.042 176.300 0.158 0.000 1.127 71 R CA 1.382 57.544 56.100 0.103 0.000 0.968 71 R CB -0.462 29.871 30.300 0.055 0.000 0.861 71 R HN 0.342 nan 8.270 nan 0.000 0.440 72 C N -0.006 119.401 119.300 0.178 0.000 2.432 72 C HA -0.106 4.354 4.460 0.001 0.000 0.277 72 C C 2.375 177.690 174.990 0.542 0.000 1.249 72 C CA 0.275 59.478 59.018 0.308 0.000 1.725 72 C CB -0.964 26.844 27.740 0.113 0.000 2.028 72 C HN 0.427 nan 8.230 nan 0.000 0.477 73 F N 1.470 121.565 119.950 0.240 0.000 2.095 73 F HA -0.137 4.390 4.527 0.001 0.000 0.298 73 F C 2.101 177.926 175.800 0.042 0.000 1.104 73 F CA 1.574 59.661 58.000 0.145 0.000 1.232 73 F CB -0.510 38.529 39.000 0.066 0.000 0.987 73 F HN 0.124 nan 8.300 nan 0.000 0.475 74 L N -0.567 120.741 121.223 0.142 0.000 2.131 74 L HA -0.075 4.265 4.340 0.001 0.000 0.210 74 L C 1.647 178.479 176.870 -0.064 0.000 1.092 74 L CA 0.483 55.316 54.840 -0.011 0.000 0.759 74 L CB -1.163 40.930 42.059 0.057 0.000 0.903 74 L HN 0.181 nan 8.230 nan 0.000 0.435 78 E N 0.601 120.642 120.200 -0.265 0.000 2.171 78 E HA -0.200 4.151 4.350 0.001 0.000 0.197 78 E C 1.296 177.786 176.600 -0.183 0.000 0.997 78 E CA 1.738 58.010 56.400 -0.214 0.000 0.810 78 E CB 0.108 29.722 29.700 -0.143 0.000 0.738 78 E HN 0.477 nan 8.360 nan 0.000 0.467 79 S N -0.720 114.885 115.700 -0.158 0.000 2.469 79 S HA -0.086 4.385 4.470 0.001 0.000 0.238 79 S C 1.811 176.348 174.600 -0.105 0.000 0.998 79 S CA 0.959 59.100 58.200 -0.099 0.000 0.957 79 S CB 0.103 63.270 63.200 -0.055 0.000 0.764 79 S HN 0.148 nan 8.310 nan 0.000 0.514 80 V N 0.176 119.960 119.914 -0.216 0.000 2.951 80 V HA 0.335 4.456 4.120 0.001 0.000 0.255 80 V C 0.715 176.709 176.094 -0.166 0.000 1.088 80 V CA 0.761 62.923 62.300 -0.229 0.000 1.109 80 V CB -0.346 31.149 31.823 -0.548 0.000 0.724 80 V HN 0.547 nan 8.190 nan 0.000 0.471 81 L N 1.476 122.595 121.223 -0.174 0.000 2.472 81 L HA 0.445 4.785 4.340 0.001 0.000 0.256 81 L C -2.038 174.785 176.870 -0.079 0.000 1.560 81 L CA -0.882 53.897 54.840 -0.101 0.000 0.805 81 L CB 1.506 43.509 42.059 -0.094 0.000 1.017 81 L HN -0.046 nan 8.230 nan 0.000 0.519 82 P HA -0.029 nan 4.420 nan 0.000 0.237 82 P C 1.599 178.883 177.300 -0.026 0.000 1.178 82 P CA 0.372 63.443 63.100 -0.048 0.000 0.766 82 P CB 0.354 32.032 31.700 -0.036 0.000 0.876 83 I N 0.294 120.856 120.570 -0.014 0.000 2.423 83 I HA -0.130 4.041 4.170 0.001 0.000 0.254 83 I C 0.697 176.825 176.117 0.020 0.000 1.151 83 I CA 0.990 62.290 61.300 0.001 0.000 1.421 83 I CB -0.178 37.821 38.000 -0.003 0.000 1.079 83 I HN -0.185 nan 8.210 nan 0.000 0.431 84 V N -2.539 117.391 119.914 0.026 0.000 2.962 84 V HA 0.623 4.744 4.120 0.001 0.000 0.313 84 V C 0.301 176.381 176.094 -0.023 0.000 1.099 84 V CA -0.270 62.050 62.300 0.034 0.000 0.971 84 V CB 0.700 32.597 31.823 0.123 0.000 1.028 84 V HN 0.261 nan 8.190 nan 0.000 0.430 88 E N 2.240 122.395 120.200 -0.074 0.000 2.106 88 E HA -0.217 4.133 4.350 0.001 0.000 0.192 88 E C 2.123 178.655 176.600 -0.114 0.000 0.984 88 E CA 1.080 57.438 56.400 -0.071 0.000 0.806 88 E CB -0.157 29.520 29.700 -0.038 0.000 0.750 88 E HN 0.140 nan 8.360 nan 0.000 0.458 89 R N 0.900 121.320 120.500 -0.134 0.000 2.073 89 R HA -0.127 4.214 4.340 0.001 0.000 0.234 89 R C 1.824 177.996 176.300 -0.213 0.000 1.134 89 R CA 1.842 57.814 56.100 -0.212 0.000 0.952 89 R CB -0.158 30.017 30.300 -0.208 0.000 0.850 89 R HN 0.152 nan 8.270 nan 0.000 0.433 90 N N 0.993 119.586 118.700 -0.177 0.000 2.188 90 N HA -0.123 4.617 4.740 0.001 0.000 0.184 90 N C 1.189 176.647 175.510 -0.087 0.000 1.018 90 N CA 1.346 54.323 53.050 -0.121 0.000 0.858 90 N CB -0.454 37.961 38.487 -0.120 0.000 0.989 90 N HN 0.250 nan 8.380 nan 0.000 0.426 91 D N 0.897 121.241 120.400 -0.094 0.000 2.116 91 D HA -0.153 4.487 4.640 0.001 0.000 0.193 91 D C 2.067 178.314 176.300 -0.088 0.000 0.998 91 D CA 0.494 54.447 54.000 -0.079 0.000 0.836 91 D CB -0.407 40.351 40.800 -0.069 0.000 0.951 91 D HN 0.209 nan 8.370 nan 0.000 0.449 92 L N 0.067 121.214 121.223 -0.127 0.000 2.012 92 L HA -0.211 4.129 4.340 0.001 0.000 0.210 92 L C 2.579 179.380 176.870 -0.115 0.000 1.073 92 L CA 1.528 56.277 54.840 -0.152 0.000 0.748 92 L CB -0.320 41.547 42.059 -0.320 0.000 0.891 92 L HN 0.153 nan 8.230 nan 0.000 0.431 93 C N 0.526 119.770 119.300 -0.094 0.000 2.413 93 C HA -0.178 4.283 4.460 0.001 0.000 0.276 93 C C 2.967 177.925 174.990 -0.053 0.000 1.236 93 C CA 1.214 60.222 59.018 -0.016 0.000 1.735 93 C CB -1.032 26.796 27.740 0.146 0.000 2.031 93 C HN 0.509 nan 8.230 nan 0.000 0.474 94 R N -0.114 120.350 120.500 -0.061 0.000 2.148 94 R HA -0.011 4.329 4.340 0.001 0.000 0.223 94 R C 2.385 178.616 176.300 -0.115 0.000 1.088 94 R CA 0.767 56.814 56.100 -0.089 0.000 0.985 94 R CB -0.392 29.864 30.300 -0.073 0.000 0.880 94 R HN 0.620 nan 8.270 nan 0.000 0.451 95 R N 0.439 120.881 120.500 -0.097 0.000 2.193 95 R HA -0.032 4.308 4.340 0.001 0.000 0.229 95 R C 2.048 178.249 176.300 -0.166 0.000 1.110 95 R CA 1.079 57.122 56.100 -0.095 0.000 0.988 95 R CB -0.162 30.111 30.300 -0.046 0.000 0.871 95 R HN 0.165 nan 8.270 nan 0.000 0.458 96 A N 0.962 123.637 122.820 -0.243 0.000 2.066 96 A HA 0.163 4.483 4.320 0.001 0.000 0.218 96 A C 1.201 178.577 177.584 -0.346 0.000 1.157 96 A CA 0.992 52.724 52.037 -0.509 0.000 0.670 96 A CB -0.360 18.366 19.000 -0.457 0.000 0.804 96 A HN 0.457 nan 8.150 nan 0.000 0.453 97 G N -1.175 107.476 108.800 -0.247 0.000 2.698 97 G HA2 -0.201 3.760 3.960 0.001 0.000 0.233 97 G HA3 -0.201 3.760 3.960 0.001 0.000 0.233 97 G C -0.363 174.407 174.900 -0.217 0.000 1.352 97 G CA -0.052 44.889 45.100 -0.264 0.000 0.879 97 G HN 0.669 nan 8.290 nan 0.000 0.567 98 H N -0.065 118.961 119.070 -0.074 0.000 2.815 98 H HA 0.301 4.857 4.556 0.001 0.000 0.350 98 H C 1.228 176.516 175.328 -0.067 0.000 1.080 98 H CA 0.161 56.175 56.048 -0.057 0.000 1.433 98 H CB 0.227 29.968 29.762 -0.035 0.000 1.432 98 H HN 0.475 nan 8.280 nan 0.000 0.592 99 L N 2.565 123.829 121.223 0.068 0.000 2.416 99 L HA 0.113 4.453 4.340 0.001 0.000 0.272 99 L C 1.060 177.930 176.870 -0.001 0.000 1.161 99 L CA -0.013 54.819 54.840 -0.014 0.000 0.845 99 L CB 0.520 42.533 42.059 -0.076 0.000 1.119 99 L HN 0.639 nan 8.230 nan 0.000 0.464 100 S N 0.769 116.472 115.700 0.005 0.000 2.874 100 S HA 0.507 4.978 4.470 0.001 0.000 0.318 100 S C 0.760 175.342 174.600 -0.031 0.000 1.109 100 S CA -0.114 58.105 58.200 0.033 0.000 0.878 100 S CB 1.304 64.594 63.200 0.150 0.000 1.307 100 S HN 0.650 nan 8.310 nan 0.000 0.592 101 G N -0.651 108.103 108.800 -0.077 0.000 2.848 101 G HA2 0.219 4.179 3.960 0.001 0.000 0.208 101 G HA3 0.219 4.179 3.960 0.001 0.000 0.208 101 G C -0.379 174.320 174.900 -0.335 0.000 1.152 101 G CA 0.027 44.987 45.100 -0.234 0.000 0.789 101 G HN 0.423 nan 8.290 nan 0.000 0.531 102 F N 1.415 121.363 119.950 -0.003 0.000 2.361 102 F HA 0.335 4.862 4.527 0.001 0.000 0.364 102 F C 0.608 176.409 175.800 0.003 0.000 1.117 102 F CA -0.822 57.188 58.000 0.016 0.000 1.071 102 F CB 1.281 40.294 39.000 0.023 0.000 1.188 102 F HN -0.269 nan 8.300 nan 0.000 0.464 103 T N 3.256 117.890 114.554 0.134 0.000 2.902 103 T HA -0.074 4.276 4.350 0.001 0.000 0.301 103 T C -0.166 174.608 174.700 0.122 0.000 1.012 103 T CA 0.208 62.338 62.100 0.051 0.000 1.151 103 T CB -0.174 68.742 68.868 0.080 0.000 0.946 103 T HN 0.476 nan 8.240 nan 0.000 0.542 104 H N 2.547 121.610 119.070 -0.012 0.000 2.488 104 H HA 0.282 4.839 4.556 0.001 0.000 0.322 104 H C -0.614 174.725 175.328 0.017 0.000 1.078 104 H CA -0.545 55.506 56.048 0.005 0.000 1.260 104 H CB 0.845 30.596 29.762 -0.018 0.000 1.425 104 H HN 0.485 nan 8.280 nan 0.000 0.471 105 T N 4.046 118.305 114.554 -0.493 0.000 2.767 105 T HA 0.625 4.975 4.350 0.001 0.000 0.284 105 T C -0.516 173.905 174.700 -0.465 0.000 0.973 105 T CA -0.495 61.408 62.100 -0.327 0.000 0.996 105 T CB 1.098 69.881 68.868 -0.143 0.000 0.927 105 T HN 0.717 nan 8.240 nan 0.000 0.456 106 A N 2.492 125.210 122.820 -0.169 0.000 2.572 106 A HA 0.898 5.218 4.320 0.001 0.000 0.295 106 A C -0.498 177.166 177.584 0.133 0.000 1.072 106 A CA -0.910 51.106 52.037 -0.035 0.000 0.691 106 A CB 1.629 20.649 19.000 0.034 0.000 1.291 106 A HN 0.942 nan 8.150 nan 0.000 0.404 107 S N -0.056 115.719 115.700 0.124 0.000 2.564 107 S HA 0.839 5.309 4.470 0.001 0.000 0.274 107 S C -0.978 173.710 174.600 0.147 0.000 1.124 107 S CA -0.557 57.745 58.200 0.169 0.000 0.869 107 S CB 1.269 64.519 63.200 0.083 0.000 1.105 107 S HN 2.060 nan 8.310 nan 0.000 0.472 108 L N -1.406 119.926 121.223 0.182 0.000 2.359 108 L HA 0.846 5.186 4.340 0.001 0.000 0.256 108 L C -0.949 175.978 176.870 0.096 0.000 1.026 108 L CA -0.882 54.032 54.840 0.122 0.000 0.828 108 L CB 0.889 43.024 42.059 0.126 0.000 1.406 108 L HN 0.547 nan 8.230 nan 0.000 0.413 109 E N 1.306 121.543 120.200 0.061 0.000 2.146 109 E HA 0.397 4.747 4.350 0.001 0.000 0.282 109 E C -0.364 176.262 176.600 0.045 0.000 0.989 109 E CA -0.075 56.351 56.400 0.043 0.000 0.799 109 E CB 1.614 31.329 29.700 0.026 0.000 1.088 109 E HN 0.826 nan 8.360 nan 0.000 0.397 110 S N 1.852 117.578 115.700 0.043 0.000 2.634 110 S HA 0.334 4.804 4.470 0.001 0.000 0.261 110 S C 0.674 175.285 174.600 0.019 0.000 1.271 110 S CA -0.662 57.559 58.200 0.036 0.000 0.985 110 S CB 0.726 63.946 63.200 0.033 0.000 0.968 110 S HN 0.414 nan 8.310 nan 0.000 0.568 115 T N 0.558 115.113 114.554 0.002 0.000 2.884 115 T HA 0.506 4.856 4.350 0.001 0.000 0.298 115 T C -0.249 174.447 174.700 -0.007 0.000 0.998 115 T CA 0.089 62.194 62.100 0.008 0.000 1.124 115 T CB 1.359 70.230 68.868 0.005 0.000 0.931 115 T HN 0.592 nan 8.240 nan 0.000 0.531 116 V N 3.791 123.709 119.914 0.008 0.000 2.483 116 V HA 0.409 4.530 4.120 0.001 0.000 0.297 116 V C 0.182 176.225 176.094 -0.085 0.000 1.027 116 V CA -0.814 61.440 62.300 -0.077 0.000 0.855 116 V CB 2.047 33.827 31.823 -0.072 0.000 0.995 116 V HN 0.958 nan 8.190 nan 0.000 0.424 117 T N 5.528 119.969 114.554 -0.188 0.000 2.794 117 T HA 0.673 5.023 4.350 0.001 0.000 0.280 117 T C -0.764 173.784 174.700 -0.253 0.000 0.987 117 T CA -0.067 61.978 62.100 -0.092 0.000 0.993 117 T CB 0.672 69.514 68.868 -0.044 0.000 0.939 117 T HN 0.309 nan 8.240 nan 0.000 0.449 118 F N 2.622 122.572 119.950 0.002 0.000 2.467 118 F HA 0.514 5.042 4.527 0.001 0.000 0.336 118 F C -0.066 175.709 175.800 -0.040 0.000 1.123 118 F CA -1.030 56.966 58.000 -0.007 0.000 0.964 118 F CB 1.207 40.215 39.000 0.013 0.000 1.136 118 F HN 0.197 nan 8.300 nan 0.000 0.447 119 L N 5.649 126.931 121.223 0.100 0.000 2.295 119 L HA 0.480 4.820 4.340 0.001 0.000 0.281 119 L C -0.930 175.905 176.870 -0.059 0.000 1.018 119 L CA -0.446 54.423 54.840 0.049 0.000 0.841 119 L CB 1.111 43.245 42.059 0.124 0.000 1.218 119 L HN 0.512 nan 8.230 nan 0.000 0.424 120 L N 4.466 125.641 121.223 -0.081 0.000 2.298 120 L HA 0.515 4.855 4.340 0.001 0.000 0.284 120 L C -0.278 176.430 176.870 -0.270 0.000 1.013 120 L CA -0.210 54.513 54.840 -0.195 0.000 0.824 120 L CB 1.394 43.403 42.059 -0.083 0.000 1.221 120 L HN 0.590 nan 8.230 nan 0.000 0.418 121 N N 2.503 120.896 118.700 -0.511 0.000 2.229 121 N HA 0.251 4.991 4.740 0.001 0.000 0.298 121 N C 0.600 175.857 175.510 -0.422 0.000 1.114 121 N CA -0.616 52.096 53.050 -0.563 0.000 0.776 121 N CB 2.671 40.451 38.487 -1.179 0.000 1.501 121 N HN 0.574 nan 8.380 nan 0.000 0.474 122 R N 2.595 122.947 120.500 -0.247 0.000 2.133 122 R HA -0.138 4.203 4.340 0.001 0.000 0.247 122 R C 0.519 176.734 176.300 -0.142 0.000 1.151 122 R CA 2.359 58.366 56.100 -0.154 0.000 0.971 122 R CB -0.000 30.244 30.300 -0.093 0.000 0.866 122 R HN 0.632 nan 8.270 nan 0.000 0.447 123 N N -1.590 117.023 118.700 -0.145 0.000 2.282 123 N HA 0.124 4.864 4.740 0.001 0.000 0.185 123 N C -0.855 174.689 175.510 0.057 0.000 1.099 123 N CA 0.076 53.120 53.050 -0.011 0.000 0.878 123 N CB 0.659 39.202 38.487 0.093 0.000 0.993 123 N HN 0.125 nan 8.380 nan 0.000 0.481 124 F N -1.059 118.796 119.950 -0.159 0.000 2.688 124 F HA 0.555 5.083 4.527 0.001 0.000 0.308 124 F C -2.087 173.504 175.800 -0.349 0.000 1.117 124 F CA -1.392 56.412 58.000 -0.327 0.000 0.976 124 F CB 0.938 39.740 39.000 -0.330 0.000 1.291 124 F HN -0.342 nan 8.300 nan 0.000 0.439 125 I N 3.040 123.396 120.570 -0.358 0.000 2.498 125 I HA 0.527 4.697 4.170 0.001 0.000 0.290 125 I C -0.740 175.255 176.117 -0.203 0.000 1.032 125 I CA -0.764 60.342 61.300 -0.323 0.000 1.073 125 I CB 2.239 39.988 38.000 -0.418 0.000 1.251 125 I HN 0.738 nan 8.210 nan 0.000 0.426 126 R N 6.062 126.561 120.500 -0.002 0.000 2.437 126 R HA 0.710 5.050 4.340 0.001 0.000 0.310 126 R C -1.567 174.735 176.300 0.003 0.000 0.955 126 R CA -0.721 55.438 56.100 0.098 0.000 0.851 126 R CB 1.500 31.968 30.300 0.280 0.000 1.161 126 R HN 0.497 nan 8.270 nan 0.000 0.446 127 I N 3.512 124.051 120.570 -0.052 0.000 2.382 127 I HA 0.260 4.430 4.170 0.001 0.000 0.286 127 I C -0.509 175.501 176.117 -0.178 0.000 1.002 127 I CA -0.317 60.836 61.300 -0.246 0.000 1.135 127 I CB 1.994 39.825 38.000 -0.281 0.000 1.288 127 I HN 0.397 nan 8.210 nan 0.000 0.448 128 Q N 4.511 124.186 119.800 -0.209 0.000 2.348 128 Q HA 0.515 4.856 4.340 0.001 0.000 0.265 128 Q C -0.825 175.095 176.000 -0.134 0.000 0.998 128 Q CA -0.590 55.144 55.803 -0.115 0.000 0.831 128 Q CB 2.098 30.795 28.738 -0.067 0.000 1.251 128 Q HN 0.528 nan 8.270 nan 0.000 0.456 129 T N 2.274 116.775 114.554 -0.090 0.000 2.753 129 T HA 0.291 4.641 4.350 0.001 0.000 0.297 129 T C 0.223 174.902 174.700 -0.036 0.000 0.981 129 T CA -0.058 61.999 62.100 -0.071 0.000 0.956 129 T CB 0.808 69.643 68.868 -0.056 0.000 0.936 129 T HN 0.800 nan 8.240 nan 0.000 0.463 130 S N 2.819 118.500 115.700 -0.032 0.000 3.938 130 S HA -0.244 4.227 4.470 0.001 0.000 0.624 130 S C 1.747 176.341 174.600 -0.009 0.000 2.186 130 S CA 1.678 59.867 58.200 -0.019 0.000 4.144 130 S CB -1.390 61.799 63.200 -0.018 0.000 0.230 130 S HN 0.992 nan 8.310 nan 0.000 0.755 131 T N -1.050 113.501 114.554 -0.004 0.000 3.105 131 T HA 0.465 4.816 4.350 0.001 0.000 0.253 131 T C 1.078 175.834 174.700 0.093 0.000 1.047 131 T CA 0.583 62.700 62.100 0.027 0.000 0.944 131 T CB 0.347 69.195 68.868 -0.034 0.000 1.016 131 T HN 0.303 nan 8.240 nan 0.000 0.544 132 V N 0.754 120.698 119.914 0.051 0.000 2.599 132 V HA 0.512 4.632 4.120 0.001 0.000 0.245 132 V C 1.482 177.607 176.094 0.053 0.000 1.046 132 V CA 1.522 63.858 62.300 0.060 0.000 1.065 132 V CB 0.168 32.002 31.823 0.018 0.000 0.703 132 V HN 0.848 nan 8.190 nan 0.000 0.464 133 G N -0.702 108.111 108.800 0.022 0.000 2.428 133 G HA2 0.506 4.466 3.960 0.001 0.000 0.304 133 G HA3 0.506 4.466 3.960 0.001 0.000 0.304 133 G C -1.675 173.219 174.900 -0.010 0.000 1.303 133 G CA -0.070 45.032 45.100 0.004 0.000 0.825 133 G HN 0.180 nan 8.290 nan 0.000 0.484 134 E N -1.270 118.924 120.200 -0.010 0.000 2.383 134 E HA 0.644 4.994 4.350 0.001 0.000 0.275 134 E C -1.796 174.814 176.600 0.016 0.000 0.918 134 E CA -0.798 55.600 56.400 -0.003 0.000 0.764 134 E CB 2.641 32.346 29.700 0.009 0.000 1.252 134 E HN 0.442 nan 8.360 nan 0.000 0.449 135 V N 3.805 123.737 119.914 0.030 0.000 2.540 135 V HA 0.539 4.659 4.120 0.001 0.000 0.302 135 V C -0.809 175.363 176.094 0.130 0.000 1.035 135 V CA -0.630 61.709 62.300 0.065 0.000 0.873 135 V CB 1.121 32.970 31.823 0.043 0.000 0.992 135 V HN 0.699 nan 8.190 nan 0.000 0.428 139 I N 1.798 122.296 120.570 -0.121 0.000 2.385 139 I HA 0.378 4.548 4.170 0.001 0.000 0.294 139 I C -0.340 175.672 176.117 -0.175 0.000 0.988 139 I CA -0.874 60.336 61.300 -0.149 0.000 1.265 139 I CB 1.293 39.227 38.000 -0.111 0.000 1.388 139 I HN 0.281 nan 8.210 nan 0.000 0.480 140 L N 7.639 128.709 121.223 -0.256 0.000 2.362 140 L HA 0.550 4.891 4.340 0.001 0.000 0.271 140 L C -2.403 174.439 176.870 -0.047 0.000 1.002 140 L CA -2.018 52.588 54.840 -0.390 0.000 0.818 140 L CB 2.104 43.462 42.059 -1.168 0.000 1.298 140 L HN 0.315 nan 8.230 nan 0.000 0.420 141 P HA 0.088 nan 4.420 nan 0.000 0.275 141 P C -0.610 177.018 177.300 0.546 0.000 1.227 141 P CA 0.026 63.308 63.100 0.302 0.000 0.781 141 P CB 1.437 33.294 31.700 0.261 0.000 0.906 142 F N 1.880 121.960 119.950 0.217 0.000 2.083 142 F HA 0.204 4.731 4.527 0.001 0.000 0.225 142 F C 0.854 176.722 175.800 0.113 0.000 1.146 142 F CA 0.595 58.724 58.000 0.214 0.000 1.267 142 F CB -0.244 38.882 39.000 0.209 0.000 1.684 142 F HN 0.368 nan 8.300 nan 0.000 0.436 143 S N -0.030 115.653 115.700 -0.028 0.000 2.768 143 S HA 0.283 4.754 4.470 0.001 0.000 0.300 143 S C 0.456 175.068 174.600 0.019 0.000 1.122 143 S CA -0.242 57.892 58.200 -0.110 0.000 0.995 143 S CB 0.957 64.113 63.200 -0.073 0.000 1.195 143 S HN 0.380 nan 8.310 nan 0.000 0.547 144 D N 1.059 121.458 120.400 -0.002 0.000 2.178 144 D HA -0.087 4.554 4.640 0.001 0.000 0.201 144 D C 1.939 178.263 176.300 0.040 0.000 0.980 144 D CA 1.829 55.839 54.000 0.018 0.000 0.842 144 D CB -0.166 40.636 40.800 0.003 0.000 0.948 144 D HN 0.656 nan 8.370 nan 0.000 0.472 145 S N -1.095 114.637 115.700 0.055 0.000 2.486 145 S HA 0.106 4.577 4.470 0.001 0.000 0.220 145 S C 0.790 175.441 174.600 0.085 0.000 1.011 145 S CA -0.262 57.975 58.200 0.062 0.000 0.921 145 S CB 0.681 63.917 63.200 0.060 0.000 0.785 145 S HN -0.121 nan 8.310 nan 0.000 0.517 146 S N 0.856 116.637 115.700 0.136 0.000 2.575 146 S HA 0.691 5.162 4.470 0.001 0.000 0.278 146 S C -0.863 173.873 174.600 0.226 0.000 1.139 146 S CA -0.677 57.626 58.200 0.172 0.000 0.954 146 S CB 2.155 65.496 63.200 0.236 0.000 1.054 146 S HN 0.342 nan 8.310 nan 0.000 0.483 147 S N 1.337 117.113 115.700 0.126 0.000 2.704 147 S HA 0.835 5.305 4.470 0.001 0.000 0.305 147 S C -0.255 174.344 174.600 -0.002 0.000 1.107 147 S CA -0.824 57.443 58.200 0.111 0.000 0.993 147 S CB 1.537 64.761 63.200 0.040 0.000 1.110 147 S HN 0.755 nan 8.310 nan 0.000 0.534 148 V N -0.875 118.999 119.914 -0.066 0.000 2.864 148 V HA 0.691 4.812 4.120 0.001 0.000 0.314 148 V C -0.915 175.056 176.094 -0.204 0.000 1.073 148 V CA -0.945 61.246 62.300 -0.181 0.000 0.956 148 V CB 1.217 32.836 31.823 -0.341 0.000 1.023 148 V HN 0.805 nan 8.190 nan 0.000 0.435 149 I N 2.628 123.071 120.570 -0.211 0.000 2.336 149 I HA 0.459 4.629 4.170 0.001 0.000 0.292 149 I C -0.211 175.811 176.117 -0.158 0.000 0.991 149 I CA -0.225 60.939 61.300 -0.227 0.000 1.227 149 I CB 1.469 39.218 38.000 -0.418 0.000 1.366 149 I HN 0.831 nan 8.210 nan 0.000 0.466 150 C N 7.863 127.020 119.300 -0.238 0.000 2.281 150 C HA 0.680 5.140 4.460 0.001 0.000 0.323 150 C C -0.151 174.702 174.990 -0.229 0.000 1.270 150 C CA -0.251 58.494 59.018 -0.455 0.000 1.559 150 C CB 0.142 27.613 27.740 -0.448 0.000 2.239 150 C HN 0.577 nan 8.230 nan 0.000 0.488 151 V N 7.267 127.067 119.914 -0.189 0.000 2.384 151 V HA 0.474 4.595 4.120 0.001 0.000 0.287 151 V C -0.198 175.845 176.094 -0.085 0.000 1.020 151 V CA -0.414 61.880 62.300 -0.010 0.000 0.850 151 V CB 1.543 33.488 31.823 0.203 0.000 0.987 151 V HN 0.703 nan 8.190 nan 0.000 0.436 152 V N 3.909 123.808 119.914 -0.025 0.000 2.357 152 V HA 0.449 4.569 4.120 0.001 0.000 0.284 152 V C 0.250 176.342 176.094 -0.002 0.000 1.018 152 V CA -0.255 62.001 62.300 -0.073 0.000 0.841 152 V CB 1.740 33.495 31.823 -0.113 0.000 0.991 152 V HN 0.922 nan 8.190 nan 0.000 0.437 153 T N 3.595 118.138 114.554 -0.018 0.000 2.758 153 T HA 0.481 4.832 4.350 0.001 0.000 0.285 153 T C 0.031 174.724 174.700 -0.012 0.000 0.981 153 T CA -0.289 61.814 62.100 0.004 0.000 0.965 153 T CB 1.162 70.042 68.868 0.021 0.000 0.927 153 T HN 0.668 nan 8.240 nan 0.000 0.448 154 T N 3.054 117.601 114.554 -0.013 0.000 2.812 154 T HA 0.498 4.849 4.350 0.001 0.000 0.282 154 T C 0.135 174.824 174.700 -0.019 0.000 0.990 154 T CA -0.524 61.561 62.100 -0.026 0.000 0.960 154 T CB 1.301 70.139 68.868 -0.049 0.000 0.948 154 T HN 0.301 nan 8.240 nan 0.000 0.438 155 V N 4.326 124.230 119.914 -0.017 0.000 2.743 155 V HA 0.357 4.478 4.120 0.001 0.000 0.301 155 V C 0.816 176.871 176.094 -0.065 0.000 1.057 155 V CA -0.318 61.971 62.300 -0.018 0.000 1.006 155 V CB 1.525 33.348 31.823 0.001 0.000 1.024 155 V HN 0.837 nan 8.190 nan 0.000 0.473 156 L N 2.227 123.404 121.223 -0.077 0.000 2.642 156 L HA 0.341 4.682 4.340 0.001 0.000 0.233 156 L C 0.283 176.803 176.870 -0.583 0.000 1.077 156 L CA 0.288 54.973 54.840 -0.259 0.000 0.879 156 L CB 0.207 42.170 42.059 -0.160 0.000 1.151 156 L HN 0.628 nan 8.230 nan 0.000 0.495 157 H N -1.299 117.735 119.070 -0.061 0.000 2.851 157 H HA 0.244 4.801 4.556 0.001 0.000 0.372 157 H C -1.893 173.387 175.328 -0.081 0.000 1.158 157 H CA -1.478 54.526 56.048 -0.073 0.000 1.159 157 H CB 1.990 31.718 29.762 -0.056 0.000 1.757 157 H HN -0.266 nan 8.280 nan 0.000 0.546 158 P HA -0.033 nan 4.420 nan 0.000 0.221 158 P C 0.189 177.404 177.300 -0.142 0.000 1.150 158 P CA 0.622 63.707 63.100 -0.025 0.000 0.800 158 P CB 0.858 32.511 31.700 -0.078 0.000 0.787 159 V N -0.861 118.898 119.914 -0.259 0.000 2.925 159 V HA 0.612 4.733 4.120 0.001 0.000 0.311 159 V C -0.703 175.229 176.094 -0.269 0.000 1.104 159 V CA -1.502 60.616 62.300 -0.304 0.000 0.954 159 V CB 2.056 33.650 31.823 -0.383 0.000 1.022 159 V HN -0.012 nan 8.190 nan 0.000 0.427 160 A N 3.027 125.712 122.820 -0.225 0.000 2.522 160 A HA 0.483 4.803 4.320 0.001 0.000 0.256 160 A C -0.322 177.223 177.584 -0.064 0.000 1.086 160 A CA 0.537 52.481 52.037 -0.156 0.000 0.763 160 A CB -0.241 18.671 19.000 -0.145 0.000 1.024 160 A HN 0.844 nan 8.150 nan 0.000 0.502 161 D N 0.958 121.345 120.400 -0.021 0.000 2.934 161 D HA 0.574 5.214 4.640 0.001 0.000 0.230 161 D C -0.825 175.490 176.300 0.025 0.000 1.204 161 D CA -0.046 53.988 54.000 0.057 0.000 0.873 161 D CB 1.702 42.610 40.800 0.180 0.000 1.645 161 D HN 0.335 nan 8.370 nan 0.000 0.502 162 S N 2.043 117.755 115.700 0.020 0.000 2.532 162 S HA 0.740 5.210 4.470 0.001 0.000 0.301 162 S C -0.636 173.966 174.600 0.004 0.000 1.083 162 S CA -1.020 57.171 58.200 -0.014 0.000 1.025 162 S CB 1.506 64.666 63.200 -0.067 0.000 1.056 162 S HN 0.522 nan 8.310 nan 0.000 0.494 163 R N 1.125 121.617 120.500 -0.014 0.000 2.807 163 R HA 0.723 5.063 4.340 0.001 0.000 0.276 163 R C -1.572 174.679 176.300 -0.082 0.000 0.979 163 R CA -0.817 55.283 56.100 -0.001 0.000 0.928 163 R CB 0.933 31.255 30.300 0.036 0.000 1.191 163 R HN 0.559 nan 8.270 nan 0.000 0.471 164 I N 2.052 122.556 120.570 -0.110 0.000 2.418 164 I HA 0.315 4.485 4.170 0.001 0.000 0.287 164 I C -0.869 175.171 176.117 -0.129 0.000 1.008 164 I CA -0.886 60.255 61.300 -0.265 0.000 1.104 164 I CB 2.092 39.752 38.000 -0.567 0.000 1.264 164 I HN 0.533 nan 8.210 nan 0.000 0.438 165 D N 5.697 125.962 120.400 -0.225 0.000 2.340 165 D HA 0.561 5.202 4.640 0.001 0.000 0.240 165 D C -1.029 174.988 176.300 -0.471 0.000 1.001 165 D CA -0.146 53.754 54.000 -0.166 0.000 0.888 165 D CB 2.610 43.361 40.800 -0.082 0.000 1.310 165 D HN 0.113 nan 8.370 nan 0.000 0.474 166 F N 0.704 120.522 119.950 -0.221 0.000 2.551 166 F HA 0.454 4.981 4.527 0.001 0.000 0.316 166 F C -0.422 175.105 175.800 -0.454 0.000 1.089 166 F CA -0.750 57.112 58.000 -0.230 0.000 0.915 166 F CB 1.467 40.377 39.000 -0.150 0.000 1.186 166 F HN 0.185 nan 8.300 nan 0.000 0.456 167 Y N -0.691 119.645 120.300 0.060 0.000 2.605 167 Y HA 0.484 5.034 4.550 0.001 0.000 0.343 167 Y C 0.441 176.270 175.900 -0.118 0.000 1.036 167 Y CA -1.321 56.784 58.100 0.007 0.000 1.065 167 Y CB 1.685 40.138 38.460 -0.012 0.000 1.288 167 Y HN 0.658 nan 8.280 nan 0.000 0.481 168 T N -3.079 111.518 114.554 0.071 0.000 2.748 168 T HA 0.038 4.388 4.350 0.001 0.000 0.304 168 T C 1.174 175.738 174.700 -0.226 0.000 1.041 168 T CA 0.162 62.230 62.100 -0.053 0.000 1.033 168 T CB 0.652 69.518 68.868 -0.004 0.000 0.995 168 T HN 0.841 nan 8.240 nan 0.000 0.536 169 T N -1.955 112.461 114.554 -0.230 0.000 3.113 169 T HA 0.044 4.395 4.350 0.001 0.000 0.263 169 T C 0.918 175.395 174.700 -0.372 0.000 1.143 169 T CA 0.598 62.484 62.100 -0.355 0.000 1.090 169 T CB -0.333 68.417 68.868 -0.197 0.000 0.922 169 T HN 0.697 nan 8.240 nan 0.000 0.521 170 E N -0.119 119.962 120.200 -0.198 0.000 2.419 170 E HA 0.303 4.653 4.350 0.001 0.000 0.190 170 E C -0.380 176.289 176.600 0.114 0.000 1.040 170 E CA -0.460 55.920 56.400 -0.033 0.000 0.900 170 E CB -0.642 29.077 29.700 0.031 0.000 1.054 170 E HN 0.672 nan 8.360 nan 0.000 0.462 171 W N 0.373 121.697 121.300 0.039 0.000 3.456 171 W HA -0.306 4.355 4.660 0.001 0.000 0.314 171 W C -0.237 176.382 176.519 0.167 0.000 1.192 171 W CA 0.115 57.472 57.345 0.020 0.000 0.654 171 W CB -1.822 27.572 29.460 -0.110 0.000 2.251 171 W HN -0.050 nan 8.180 nan 0.000 1.360 172 K N 0.814 121.398 120.400 0.307 0.000 2.234 172 K HA 0.297 4.617 4.320 0.001 0.000 0.282 172 K C -1.930 174.859 176.600 0.315 0.000 1.039 172 K CA -1.773 54.675 56.287 0.268 0.000 0.928 172 K CB 0.548 33.140 32.500 0.154 0.000 1.039 172 K HN -0.337 nan 8.250 nan 0.000 0.470 173 P HA 0.068 nan 4.420 nan 0.000 0.271 173 P C -0.762 176.574 177.300 0.061 0.000 1.216 173 P CA 0.056 63.211 63.100 0.093 0.000 0.776 173 P CB 0.579 32.325 31.700 0.078 0.000 0.881 174 L N 2.205 123.447 121.223 0.031 0.000 2.319 174 L HA 0.440 4.780 4.340 0.001 0.000 0.267 174 L C 0.559 177.509 176.870 0.133 0.000 1.011 174 L CA -1.211 53.703 54.840 0.123 0.000 0.818 174 L CB 1.467 43.678 42.059 0.252 0.000 1.316 174 L HN 0.189 nan 8.230 nan 0.000 0.432 175 K N 0.713 121.161 120.400 0.081 0.000 2.419 175 K HA 0.039 4.359 4.320 0.001 0.000 0.282 175 K C 0.840 177.496 176.600 0.094 0.000 1.056 175 K CA -0.094 56.223 56.287 0.049 0.000 1.035 175 K CB 0.658 33.140 32.500 -0.031 0.000 0.921 175 K HN 0.573 nan 8.250 nan 0.000 0.472 176 T N 1.887 116.564 114.554 0.204 0.000 2.699 176 T HA -0.194 4.157 4.350 0.001 0.000 0.268 176 T C 1.324 176.145 174.700 0.201 0.000 1.036 176 T CA 1.975 64.294 62.100 0.364 0.000 1.147 176 T CB -0.227 68.883 68.868 0.403 0.000 0.862 176 T HN 0.764 nan 8.240 nan 0.000 0.446 177 D N 1.050 121.490 120.400 0.068 0.000 2.378 177 D HA -0.074 4.566 4.640 0.001 0.000 0.227 177 D C 1.819 178.019 176.300 -0.166 0.000 1.012 177 D CA 0.347 54.338 54.000 -0.014 0.000 0.905 177 D CB -0.433 40.353 40.800 -0.023 0.000 0.895 177 D HN 0.291 nan 8.370 nan 0.000 0.532 178 R N -0.938 119.330 120.500 -0.386 0.000 2.152 178 R HA -0.025 4.315 4.340 0.001 0.000 0.232 178 R C 0.983 176.796 176.300 -0.811 0.000 1.117 178 R CA 1.223 56.877 56.100 -0.745 0.000 0.981 178 R CB -0.147 29.381 30.300 -1.286 0.000 0.870 178 R HN 0.273 nan 8.270 nan 0.000 0.451 179 F N -3.142 116.716 119.950 -0.153 0.000 2.699 179 F HA 0.218 4.745 4.527 0.001 0.000 0.295 179 F C 0.532 176.486 175.800 0.257 0.000 1.052 179 F CA -0.608 57.310 58.000 -0.136 0.000 1.239 179 F CB 0.455 39.007 39.000 -0.747 0.000 1.018 179 F HN -0.008 nan 8.300 nan 0.000 0.627 180 W N 2.808 124.235 121.300 0.212 0.000 2.968 180 W HA 0.406 5.066 4.660 0.001 0.000 0.337 180 W C -1.484 175.126 176.519 0.152 0.000 1.060 180 W CA -0.780 56.746 57.345 0.301 0.000 1.240 180 W CB 1.436 31.183 29.460 0.478 0.000 1.370 180 W HN -0.320 nan 8.180 nan 0.000 0.459 181 Q N 4.078 123.547 119.800 -0.552 0.000 2.347 181 Q HA 0.126 4.466 4.340 0.001 0.000 0.262 181 Q C -0.248 175.062 176.000 -1.150 0.000 0.980 181 Q CA -0.670 54.775 55.803 -0.597 0.000 0.867 181 Q CB 1.930 30.490 28.738 -0.297 0.000 1.242 181 Q HN 0.530 nan 8.270 nan 0.000 0.453 182 Q N 4.651 123.945 119.800 -0.844 0.000 2.271 182 Q HA 0.151 4.492 4.340 0.001 0.000 0.273 182 Q C -2.224 173.588 176.000 -0.313 0.000 1.051 182 Q CA -0.967 54.501 55.803 -0.559 0.000 0.901 182 Q CB 0.523 29.210 28.738 -0.085 0.000 1.174 182 Q HN 0.227 nan 8.270 nan 0.000 0.385 183 P HA 0.004 nan 4.420 nan 0.000 0.269 183 P C -0.963 176.359 177.300 0.037 0.000 1.215 183 P CA 0.234 63.310 63.100 -0.041 0.000 0.780 183 P CB 0.592 32.340 31.700 0.081 0.000 0.898 184 R N 1.418 121.919 120.500 0.002 0.000 2.500 184 R HA 0.253 4.594 4.340 0.001 0.000 0.275 184 R C 1.402 177.749 176.300 0.078 0.000 1.051 184 R CA -0.863 55.242 56.100 0.008 0.000 1.088 184 R CB 0.148 30.419 30.300 -0.050 0.000 1.063 184 R HN 0.326 nan 8.270 nan 0.000 0.511 185 I N 2.044 122.650 120.570 0.061 0.000 2.315 185 I HA -0.253 3.918 4.170 0.001 0.000 0.251 185 I C 1.432 177.478 176.117 -0.119 0.000 1.125 185 I CA 1.713 63.087 61.300 0.123 0.000 1.392 185 I CB -0.185 37.859 38.000 0.075 0.000 1.065 185 I HN 0.625 nan 8.210 nan 0.000 0.424 186 E N 0.536 120.425 120.200 -0.519 0.000 2.171 186 E HA -0.246 4.104 4.350 0.001 0.000 0.197 186 E C 1.734 177.974 176.600 -0.600 0.000 0.997 186 E CA 1.499 57.220 56.400 -1.131 0.000 0.810 186 E CB -0.311 29.062 29.700 -0.546 0.000 0.738 186 E HN 0.518 nan 8.360 nan 0.000 0.467 187 D N -0.702 119.530 120.400 -0.280 0.000 2.309 187 D HA -0.142 4.499 4.640 0.001 0.000 0.212 187 D C 0.619 176.697 176.300 -0.369 0.000 0.968 187 D CA 0.815 54.637 54.000 -0.296 0.000 0.882 187 D CB -0.086 40.507 40.800 -0.345 0.000 0.918 187 D HN 0.278 nan 8.370 nan 0.000 0.503 188 F N -0.536 119.391 119.950 -0.038 0.000 2.693 188 F HA 0.151 4.679 4.527 0.001 0.000 0.303 188 F C 0.537 176.516 175.800 0.297 0.000 1.097 188 F CA -0.452 57.613 58.000 0.108 0.000 1.330 188 F CB 0.134 39.204 39.000 0.116 0.000 1.067 188 F HN -0.269 nan 8.300 nan 0.000 0.565 189 F N 1.330 121.418 119.950 0.230 0.000 2.389 189 F HA 0.313 4.840 4.527 0.001 0.000 0.337 189 F C 0.613 176.497 175.800 0.139 0.000 1.112 189 F CA -1.838 56.303 58.000 0.235 0.000 1.192 189 F CB 0.163 39.321 39.000 0.263 0.000 1.185 189 F HN -0.276 nan 8.300 nan 0.000 0.552 190 L N 3.376 124.796 121.223 0.328 0.000 2.473 190 L HA 0.192 4.532 4.340 0.001 0.000 0.268 190 L C -1.962 174.994 176.870 0.144 0.000 1.215 190 L CA -1.699 53.252 54.840 0.186 0.000 0.823 190 L CB -0.115 42.034 42.059 0.150 0.000 1.099 190 L HN 0.375 nan 8.230 nan 0.000 0.483 191 P HA -0.018 nan 4.420 nan 0.000 0.265 191 P C -0.858 176.418 177.300 -0.040 0.000 1.187 191 P CA 0.301 63.345 63.100 -0.094 0.000 0.766 191 P CB 0.091 31.735 31.700 -0.093 0.000 0.820 192 H N -1.364 117.742 119.070 0.060 0.000 2.748 192 H HA -0.138 4.419 4.556 0.001 0.000 0.322 192 H C -0.280 175.063 175.328 0.025 0.000 1.208 192 H CA 0.351 56.419 56.048 0.032 0.000 1.151 192 H CB -2.401 27.374 29.762 0.022 0.000 1.505 192 H HN 0.300 nan 8.280 nan 0.000 0.429 193 T N 1.114 115.720 114.554 0.087 0.000 2.814 193 T HA 0.029 4.379 4.350 0.001 0.000 0.297 193 T C 0.550 175.181 174.700 -0.114 0.000 0.956 193 T CA -0.366 61.737 62.100 0.005 0.000 1.123 193 T CB 0.552 69.425 68.868 0.008 0.000 0.902 193 T HN 0.339 nan 8.240 nan 0.000 0.528 194 D N 3.030 123.346 120.400 -0.140 0.000 2.422 194 D HA 0.091 4.732 4.640 0.001 0.000 0.227 194 D C 1.065 177.144 176.300 -0.368 0.000 1.190 194 D CA -0.389 53.511 54.000 -0.167 0.000 0.905 194 D CB 0.445 41.201 40.800 -0.073 0.000 1.034 194 D HN 0.380 nan 8.370 nan 0.000 0.507 195 R N 1.958 122.164 120.500 -0.491 0.000 2.339 195 R HA -0.013 4.327 4.340 0.001 0.000 0.199 195 R C 0.824 176.945 176.300 -0.299 0.000 1.018 195 R CA 0.541 56.163 56.100 -0.797 0.000 1.036 195 R CB 0.375 30.246 30.300 -0.715 0.000 0.899 195 R HN 0.422 nan 8.270 nan 0.000 0.473 196 Q N -0.122 119.579 119.800 -0.164 0.000 2.247 196 Q HA 0.078 4.418 4.340 0.001 0.000 0.211 196 Q C 0.484 176.478 176.000 -0.011 0.000 0.861 196 Q CA 0.101 55.868 55.803 -0.060 0.000 0.949 196 Q CB 1.006 29.715 28.738 -0.049 0.000 1.115 196 Q HN 0.190 nan 8.270 nan 0.000 0.507 197 S N -0.651 115.040 115.700 -0.016 0.000 2.579 197 S HA 0.046 4.517 4.470 0.001 0.000 0.275 197 S C 0.957 175.618 174.600 0.103 0.000 1.345 197 S CA -0.525 57.705 58.200 0.049 0.000 1.031 197 S CB 0.632 63.854 63.200 0.037 0.000 0.892 197 S HN 0.319 nan 8.310 nan 0.000 0.529 198 Y N 2.617 122.931 120.300 0.024 0.000 2.165 198 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 198 Y C 2.446 178.375 175.900 0.050 0.000 1.155 198 Y CA 2.011 60.130 58.100 0.031 0.000 1.164 198 Y CB -0.943 37.533 38.460 0.028 0.000 0.978 198 Y HN 0.876 nan 8.280 nan 0.000 0.513 199 A N -0.397 122.565 122.820 0.237 0.000 1.883 199 A HA -0.281 4.039 4.320 0.001 0.000 0.217 199 A C 2.129 179.772 177.584 0.100 0.000 1.186 199 A CA 1.871 54.031 52.037 0.205 0.000 0.624 199 A CB -1.607 17.571 19.000 0.296 0.000 0.822 199 A HN 0.724 nan 8.150 nan 0.000 0.444 200 Y N 0.379 120.559 120.300 -0.200 0.000 2.200 200 Y HA -0.207 4.343 4.550 0.001 0.000 0.290 200 Y C 2.635 178.416 175.900 -0.197 0.000 1.137 200 Y CA 2.100 59.906 58.100 -0.490 0.000 1.163 200 Y CB -0.123 37.923 38.460 -0.689 0.000 0.988 200 Y HN 0.331 nan 8.280 nan 0.000 0.518 201 Q N -0.030 119.719 119.800 -0.084 0.000 2.096 201 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 201 Q C 2.518 178.418 176.000 -0.166 0.000 0.982 201 Q CA 1.516 57.242 55.803 -0.129 0.000 0.850 201 Q CB -0.753 27.907 28.738 -0.130 0.000 0.901 201 Q HN 0.617 nan 8.270 nan 0.000 0.422 202 A N 0.547 123.239 122.820 -0.213 0.000 1.929 202 A HA -0.091 4.229 4.320 0.001 0.000 0.216 202 A C 1.904 179.446 177.584 -0.071 0.000 1.176 202 A CA 0.913 52.843 52.037 -0.179 0.000 0.628 202 A CB -0.115 18.747 19.000 -0.230 0.000 0.816 202 A HN 0.222 nan 8.150 nan 0.000 0.444 203 I N -1.876 118.668 120.570 -0.043 0.000 3.427 203 I HA -0.022 4.149 4.170 0.001 0.000 0.288 203 I C 2.001 178.089 176.117 -0.049 0.000 1.249 203 I CA 0.213 61.523 61.300 0.016 0.000 1.421 203 I CB -1.522 36.596 38.000 0.196 0.000 1.086 203 I HN 0.487 nan 8.210 nan 0.000 0.448 204 Y N 2.840 122.961 120.300 -0.298 0.000 2.030 204 Y HA -0.376 4.174 4.550 0.001 0.000 0.272 204 Y C 2.625 178.445 175.900 -0.135 0.000 1.185 204 Y CA 2.502 60.394 58.100 -0.346 0.000 1.120 204 Y CB -0.329 37.908 38.460 -0.371 0.000 0.955 204 Y HN 0.147 nan 8.280 nan 0.000 0.495 205 A N -1.235 121.534 122.820 -0.086 0.000 2.019 205 A HA -0.143 4.178 4.320 0.001 0.000 0.219 205 A C 2.297 179.797 177.584 -0.141 0.000 1.164 205 A CA 1.775 53.739 52.037 -0.122 0.000 0.644 205 A CB -0.953 18.055 19.000 0.014 0.000 0.805 205 A HN 0.487 nan 8.150 nan 0.000 0.449 206 S N -0.256 115.388 115.700 -0.095 0.000 2.555 206 S HA 0.083 4.554 4.470 0.001 0.000 0.230 206 S C 1.360 175.924 174.600 -0.060 0.000 0.978 206 S CA 0.522 58.693 58.200 -0.049 0.000 0.934 206 S CB -0.295 62.898 63.200 -0.012 0.000 0.766 206 S HN 0.552 nan 8.310 nan 0.000 0.533 207 L N 0.740 121.883 121.223 -0.134 0.000 2.492 207 L HA 0.098 4.439 4.340 0.001 0.000 0.223 207 L C 0.189 176.972 176.870 -0.145 0.000 1.132 207 L CA 0.606 55.385 54.840 -0.102 0.000 0.850 207 L CB -0.186 41.824 42.059 -0.082 0.000 0.966 207 L HN 0.121 nan 8.230 nan 0.000 0.454 208 T N 0.269 114.715 114.554 -0.180 0.000 2.879 208 T HA 0.425 4.776 4.350 0.001 0.000 0.290 208 T C -2.330 172.288 174.700 -0.137 0.000 0.993 208 T CA -1.092 60.904 62.100 -0.173 0.000 0.975 208 T CB 2.114 70.879 68.868 -0.172 0.000 0.981 208 T HN -0.178 nan 8.240 nan 0.000 0.439 209 P HA 0.281 nan 4.420 nan 0.000 0.269 209 P C -0.205 176.808 177.300 -0.478 0.000 1.209 209 P CA -0.494 62.409 63.100 -0.329 0.000 0.776 209 P CB 0.410 31.856 31.700 -0.423 0.000 0.876 210 S N 1.061 116.517 115.700 -0.407 0.000 2.669 210 S HA 0.558 5.029 4.470 0.001 0.000 0.270 210 S C -0.584 173.626 174.600 -0.650 0.000 1.225 210 S CA -0.261 57.712 58.200 -0.378 0.000 0.991 210 S CB 0.323 63.418 63.200 -0.176 0.000 0.987 210 S HN 0.363 nan 8.310 nan 0.000 0.552 214 V N 2.417 122.273 119.914 -0.096 0.000 2.435 214 V HA 0.641 4.762 4.120 0.001 0.000 0.290 214 V C -0.383 175.580 176.094 -0.219 0.000 1.030 214 V CA -0.411 61.788 62.300 -0.167 0.000 0.881 214 V CB 1.696 33.355 31.823 -0.274 0.000 0.983 214 V HN 0.671 nan 8.190 nan 0.000 0.445 215 S N 5.111 120.670 115.700 -0.235 0.000 2.669 215 S HA 0.552 5.022 4.470 0.001 0.000 0.315 215 S C -0.967 173.419 174.600 -0.358 0.000 1.106 215 S CA -0.525 57.484 58.200 -0.317 0.000 1.107 215 S CB 0.721 63.776 63.200 -0.242 0.000 0.990 215 S HN 0.590 nan 8.310 nan 0.000 0.471 216 L N 5.335 126.252 121.223 -0.510 0.000 2.305 216 L HA 0.563 4.904 4.340 0.001 0.000 0.281 216 L C 0.479 177.083 176.870 -0.444 0.000 1.085 216 L CA 0.394 54.996 54.840 -0.398 0.000 0.813 216 L CB 1.338 43.230 42.059 -0.278 0.000 1.157 216 L HN 0.682 nan 8.230 nan 0.000 0.436 217 S N 2.774 118.365 115.700 -0.182 0.000 2.579 217 S HA 0.083 4.554 4.470 0.001 0.000 0.275 217 S C 1.015 175.565 174.600 -0.084 0.000 1.345 217 S CA 0.067 58.180 58.200 -0.145 0.000 1.031 217 S CB 0.616 63.799 63.200 -0.029 0.000 0.892 217 S HN 0.810 nan 8.310 nan 0.000 0.529 218 E N 1.745 121.859 120.200 -0.144 0.000 2.107 218 E HA -0.013 4.337 4.350 0.001 0.000 0.191 218 E C 1.625 178.269 176.600 0.074 0.000 0.982 218 E CA 1.247 57.564 56.400 -0.139 0.000 0.809 218 E CB 0.147 29.540 29.700 -0.512 0.000 0.756 218 E HN 0.668 nan 8.360 nan 0.000 0.459 219 E N -0.367 119.862 120.200 0.048 0.000 2.444 219 E HA 0.195 4.546 4.350 0.001 0.000 0.203 219 E C 0.470 177.111 176.600 0.069 0.000 0.847 219 E CA 0.096 56.542 56.400 0.078 0.000 1.142 219 E CB 0.171 29.909 29.700 0.063 0.000 1.125 219 E HN -0.050 nan 8.360 nan 0.000 0.521 220 S N 2.450 118.185 115.700 0.058 0.000 2.579 220 S HA 0.066 4.536 4.470 0.001 0.000 0.275 220 S C 0.095 174.763 174.600 0.113 0.000 1.345 220 S CA -0.100 58.146 58.200 0.077 0.000 1.031 220 S CB 0.395 63.634 63.200 0.066 0.000 0.892 220 S HN 0.053 nan 8.310 nan 0.000 0.529 221 D N 2.440 122.931 120.400 0.152 0.000 2.845 221 D HA 0.246 4.886 4.640 0.001 0.000 0.235 221 D C 0.205 176.700 176.300 0.325 0.000 1.158 221 D CA 0.122 54.259 54.000 0.228 0.000 0.990 221 D CB -0.360 40.602 40.800 0.269 0.000 1.094 221 D HN 0.620 nan 8.370 nan 0.000 0.486 222 T N -1.874 112.858 114.554 0.297 0.000 2.853 222 T HA 0.677 5.027 4.350 0.001 0.000 0.311 222 T C -0.804 174.034 174.700 0.229 0.000 1.307 222 T CA -1.075 61.214 62.100 0.316 0.000 1.019 222 T CB 1.862 70.847 68.868 0.195 0.000 1.264 222 T HN 0.024 nan 8.240 nan 0.000 0.497 223 L N -1.437 119.903 121.223 0.196 0.000 2.376 223 L HA 1.001 5.342 4.340 0.001 0.000 0.258 223 L C -0.593 176.314 176.870 0.062 0.000 1.013 223 L CA -0.940 53.894 54.840 -0.011 0.000 0.822 223 L CB 1.794 43.661 42.059 -0.319 0.000 1.388 223 L HN 0.853 nan 8.230 nan 0.000 0.413 224 S N 1.389 117.085 115.700 -0.006 0.000 2.536 224 S HA 0.839 5.309 4.470 0.001 0.000 0.298 224 S C -1.093 173.539 174.600 0.054 0.000 1.083 224 S CA -0.605 57.637 58.200 0.070 0.000 0.995 224 S CB 1.004 64.225 63.200 0.035 0.000 1.058 224 S HN 0.899 nan 8.310 nan 0.000 0.488 225 I N 4.662 125.338 120.570 0.176 0.000 2.499 225 I HA 0.587 4.757 4.170 0.001 0.000 0.288 225 I C -0.916 175.392 176.117 0.318 0.000 1.048 225 I CA -0.837 60.591 61.300 0.213 0.000 1.062 225 I CB 1.345 39.526 38.000 0.303 0.000 1.238 225 I HN 0.834 nan 8.210 nan 0.000 0.426 226 R N 4.955 125.570 120.500 0.192 0.000 2.562 226 R HA 0.572 4.912 4.340 0.001 0.000 0.298 226 R C -1.292 174.943 176.300 -0.108 0.000 0.961 226 R CA -0.907 55.275 56.100 0.137 0.000 0.881 226 R CB 1.564 31.897 30.300 0.056 0.000 1.159 226 R HN 0.529 nan 8.270 nan 0.000 0.450 227 Q N 0.916 120.446 119.800 -0.450 0.000 2.314 227 Q HA 0.196 4.536 4.340 0.001 0.000 0.258 227 Q C -0.073 175.780 176.000 -0.246 0.000 0.954 227 Q CA -0.137 55.297 55.803 -0.617 0.000 0.890 227 Q CB 1.449 29.556 28.738 -1.050 0.000 1.210 227 Q HN 0.811 nan 8.270 nan 0.000 0.410 228 T N -1.500 112.974 114.554 -0.134 0.000 3.174 228 T HA 0.187 4.538 4.350 0.001 0.000 0.269 228 T C 0.949 175.636 174.700 -0.022 0.000 1.017 228 T CA -0.022 62.037 62.100 -0.068 0.000 0.899 228 T CB -0.044 68.790 68.868 -0.057 0.000 1.077 228 T HN 0.344 nan 8.240 nan 0.000 0.552 229 V N 2.224 122.130 119.914 -0.013 0.000 2.295 229 V HA -0.197 3.923 4.120 0.001 0.000 0.246 229 V C 2.948 179.033 176.094 -0.015 0.000 1.049 229 V CA 2.494 64.815 62.300 0.035 0.000 1.024 229 V CB -1.320 30.507 31.823 0.007 0.000 0.648 229 V HN 0.563 nan 8.190 nan 0.000 0.447 230 T N -0.074 114.448 114.554 -0.053 0.000 2.685 230 T HA -0.292 4.058 4.350 0.001 0.000 0.268 230 T C 1.729 176.401 174.700 -0.047 0.000 1.034 230 T CA 2.038 64.103 62.100 -0.059 0.000 1.149 230 T CB -0.371 68.456 68.868 -0.070 0.000 0.860 230 T HN 0.633 nan 8.240 nan 0.000 0.449 231 E N 0.553 120.722 120.200 -0.052 0.000 2.204 231 E HA -0.093 4.258 4.350 0.001 0.000 0.194 231 E C 2.473 179.040 176.600 -0.055 0.000 0.989 231 E CA 1.408 57.775 56.400 -0.054 0.000 0.824 231 E CB -0.192 29.467 29.700 -0.069 0.000 0.756 231 E HN 0.685 nan 8.360 nan 0.000 0.477 232 T N -1.134 113.386 114.554 -0.056 0.000 3.067 232 T HA 0.055 4.405 4.350 0.001 0.000 0.261 232 T C 0.931 175.614 174.700 -0.028 0.000 1.110 232 T CA -0.013 62.051 62.100 -0.059 0.000 1.113 232 T CB -0.134 68.699 68.868 -0.058 0.000 0.917 232 T HN -0.078 nan 8.240 nan 0.000 0.499 233 L N 1.548 122.759 121.223 -0.020 0.000 2.464 233 L HA 0.565 4.905 4.340 0.001 0.000 0.264 233 L C 1.103 177.967 176.870 -0.009 0.000 1.199 233 L CA -0.974 53.861 54.840 -0.010 0.000 0.818 233 L CB 0.161 42.213 42.059 -0.012 0.000 1.102 233 L HN 0.215 nan 8.230 nan 0.000 0.473 234 A N 0.964 123.783 122.820 -0.001 0.000 2.406 234 A HA 0.097 4.417 4.320 0.001 0.000 0.243 234 A C 1.067 178.653 177.584 0.004 0.000 1.082 234 A CA -0.351 51.687 52.037 0.002 0.000 0.786 234 A CB 0.298 19.303 19.000 0.008 0.000 1.029 234 A HN 0.831 nan 8.150 nan 0.000 0.495 235 E N 0.923 121.125 120.200 0.004 0.000 2.085 235 E HA -0.197 4.154 4.350 0.001 0.000 0.194 235 E C 1.886 178.493 176.600 0.013 0.000 0.994 235 E CA 1.591 57.994 56.400 0.005 0.000 0.801 235 E CB -0.180 29.522 29.700 0.004 0.000 0.743 235 E HN 0.861 nan 8.360 nan 0.000 0.453 236 E N 0.746 120.957 120.200 0.019 0.000 2.268 236 E HA -0.174 4.177 4.350 0.001 0.000 0.195 236 E C 1.410 178.034 176.600 0.040 0.000 0.995 236 E CA 0.846 57.265 56.400 0.031 0.000 0.836 236 E CB -0.241 29.481 29.700 0.036 0.000 0.763 236 E HN 0.386 nan 8.360 nan 0.000 0.491 237 E N 1.005 121.223 120.200 0.030 0.000 2.170 237 E HA -0.008 4.342 4.350 0.001 0.000 0.191 237 E C 1.955 178.569 176.600 0.023 0.000 0.981 237 E CA 0.261 56.681 56.400 0.033 0.000 0.830 237 E CB 0.123 29.835 29.700 0.021 0.000 0.775 237 E HN 0.230 nan 8.360 nan 0.000 0.470 238 K N 0.671 121.075 120.400 0.007 0.000 2.020 238 K HA -0.154 4.167 4.320 0.001 0.000 0.212 238 K C -0.765 175.832 176.600 -0.005 0.000 1.050 238 K CA 1.570 57.850 56.287 -0.010 0.000 0.929 238 K CB -1.038 31.455 32.500 -0.012 0.000 0.714 238 K HN 0.062 nan 8.250 nan 0.000 0.443 239 P HA -0.164 nan 4.420 nan 0.000 0.217 239 P C 1.240 178.571 177.300 0.052 0.000 1.148 239 P CA 1.226 64.343 63.100 0.028 0.000 0.828 239 P CB 0.017 31.739 31.700 0.037 0.000 0.783 240 L N -1.124 120.145 121.223 0.077 0.000 2.023 240 L HA -0.092 4.248 4.340 0.001 0.000 0.205 240 L C 2.523 179.473 176.870 0.134 0.000 1.073 240 L CA 1.488 56.414 54.840 0.143 0.000 0.745 240 L CB -1.254 40.903 42.059 0.162 0.000 0.900 240 L HN -0.072 nan 8.230 nan 0.000 0.435 241 A N 0.139 122.964 122.820 0.008 0.000 1.978 241 A HA -0.187 4.133 4.320 0.001 0.000 0.220 241 A C 2.451 179.786 177.584 -0.416 0.000 1.170 241 A CA 1.695 53.564 52.037 -0.279 0.000 0.636 241 A CB -0.656 18.217 19.000 -0.212 0.000 0.810 241 A HN 0.423 nan 8.150 nan 0.000 0.448 242 A N -0.537 122.186 122.820 -0.162 0.000 2.067 242 A HA -0.003 4.318 4.320 0.001 0.000 0.219 242 A C 1.860 179.407 177.584 -0.061 0.000 1.158 242 A CA 1.379 53.349 52.037 -0.113 0.000 0.661 242 A CB -0.552 18.423 19.000 -0.042 0.000 0.801 242 A HN 0.426 nan 8.150 nan 0.000 0.452 243 I N -1.339 119.244 120.570 0.022 0.000 2.454 243 I HA -0.228 3.943 4.170 0.001 0.000 0.254 243 I C 1.790 178.020 176.117 0.188 0.000 1.156 243 I CA 1.768 63.151 61.300 0.139 0.000 1.433 243 I CB -0.201 37.938 38.000 0.231 0.000 1.082 243 I HN 0.669 nan 8.210 nan 0.000 0.432 244 F N -3.004 116.946 119.950 -0.001 0.000 2.897 244 F HA 0.423 4.950 4.527 0.001 0.000 0.364 244 F C 0.142 175.933 175.800 -0.014 0.000 0.940 244 F CA -0.767 57.204 58.000 -0.048 0.000 1.106 244 F CB 0.017 38.920 39.000 -0.163 0.000 1.034 244 F HN -0.246 nan 8.300 nan 0.000 0.583 245 L N 2.551 123.349 121.223 -0.708 0.000 2.257 245 L HA 0.572 4.913 4.340 0.001 0.000 0.290 245 L C 0.127 176.952 176.870 -0.075 0.000 1.044 245 L CA -0.694 53.961 54.840 -0.309 0.000 0.810 245 L CB 1.097 42.858 42.059 -0.496 0.000 1.193 245 L HN 0.222 nan 8.230 nan 0.000 0.425 246 S N 6.303 122.068 115.700 0.109 0.000 2.562 246 S HA 0.544 5.015 4.470 0.001 0.000 0.275 246 S C -1.605 173.066 174.600 0.119 0.000 1.281 246 S CA -1.151 57.114 58.200 0.110 0.000 1.045 246 S CB 1.003 64.296 63.200 0.155 0.000 0.962 246 S HN 0.650 nan 8.310 nan 0.000 0.503 247 P HA 0.118 nan 4.420 nan 0.000 0.241 247 P C -0.336 177.025 177.300 0.102 0.000 1.191 247 P CA 0.241 63.376 63.100 0.058 0.000 0.771 247 P CB 0.088 31.802 31.700 0.023 0.000 0.929 248 E N 1.842 122.120 120.200 0.129 0.000 2.344 248 E HA 0.207 4.558 4.350 0.001 0.000 0.270 248 E C -2.063 174.650 176.600 0.188 0.000 1.021 248 E CA -2.195 54.277 56.400 0.121 0.000 0.887 248 E CB -0.436 29.317 29.700 0.088 0.000 0.997 248 E HN 0.237 nan 8.360 nan 0.000 0.429 249 P HA 0.058 nan 4.420 nan 0.000 0.269 249 P C -0.323 177.064 177.300 0.145 0.000 1.215 249 P CA 0.079 63.297 63.100 0.198 0.000 0.780 249 P CB 0.489 32.264 31.700 0.125 0.000 0.898 250 L N 1.505 122.829 121.223 0.168 0.000 2.307 250 L HA 0.469 4.809 4.340 0.001 0.000 0.282 250 L C -0.058 176.917 176.870 0.174 0.000 1.051 250 L CA -1.029 53.855 54.840 0.072 0.000 0.804 250 L CB 1.287 43.339 42.059 -0.013 0.000 1.197 250 L HN 0.055 nan 8.230 nan 0.000 0.431 251 V N 2.743 122.699 119.914 0.071 0.000 2.483 251 V HA 0.421 4.541 4.120 0.001 0.000 0.295 251 V C -0.811 175.335 176.094 0.087 0.000 1.035 251 V CA -0.502 61.877 62.300 0.132 0.000 0.896 251 V CB 1.612 33.477 31.823 0.069 0.000 0.986 251 V HN 0.439 nan 8.190 nan 0.000 0.447 252 Y N 2.975 123.381 120.300 0.176 0.000 2.446 252 Y HA 0.637 5.187 4.550 0.001 0.000 0.345 252 Y C 0.239 176.352 175.900 0.356 0.000 0.984 252 Y CA -0.761 57.513 58.100 0.289 0.000 1.058 252 Y CB 1.953 40.672 38.460 0.432 0.000 1.220 252 Y HN 0.533 nan 8.280 nan 0.000 0.455 253 R N 3.105 123.881 120.500 0.460 0.000 2.460 253 R HA 0.200 4.541 4.340 0.001 0.000 0.303 253 R C -1.135 175.437 176.300 0.454 0.000 0.968 253 R CA -0.604 55.735 56.100 0.399 0.000 0.889 253 R CB 0.876 31.301 30.300 0.209 0.000 1.123 253 R HN 0.883 nan 8.270 nan 0.000 0.455 254 W N 7.279 128.680 121.300 0.168 0.000 2.485 254 W HA 0.106 4.766 4.660 0.001 0.000 0.315 254 W C -1.236 175.265 176.519 -0.030 0.000 1.304 254 W CA 0.052 57.312 57.345 -0.141 0.000 1.345 254 W CB 0.559 29.878 29.460 -0.235 0.000 1.368 254 W HN 0.696 nan 8.180 nan 0.000 0.497 255 Q N 3.277 122.829 119.800 -0.412 0.000 2.353 255 Q HA 0.318 4.659 4.340 0.001 0.000 0.275 255 Q C -0.149 175.591 176.000 -0.433 0.000 1.029 255 Q CA -0.776 54.841 55.803 -0.310 0.000 0.848 255 Q CB 1.466 30.138 28.738 -0.110 0.000 1.390 255 Q HN 0.346 nan 8.270 nan 0.000 0.401 256 S N 0.722 116.217 115.700 -0.342 0.000 3.587 256 S HA -0.186 4.284 4.470 0.001 0.000 0.337 256 S C 0.921 175.289 174.600 -0.386 0.000 1.119 256 S CA 1.357 59.380 58.200 -0.297 0.000 0.976 256 S CB -1.807 61.272 63.200 -0.202 0.000 0.922 256 S HN 1.906 nan 8.310 nan 0.000 0.503 257 G N 0.476 108.925 108.800 -0.585 0.000 2.160 257 G HA2 -0.334 3.627 3.960 0.001 0.000 0.251 257 G HA3 -0.334 3.627 3.960 0.001 0.000 0.251 257 G C -0.121 174.435 174.900 -0.573 0.000 1.008 257 G CA 0.952 45.793 45.100 -0.432 0.000 0.724 257 G HN 1.277 nan 8.290 nan 0.000 0.514 258 R N -2.454 117.416 120.500 -1.050 0.000 2.733 258 R HA 0.701 5.041 4.340 0.001 0.000 0.272 258 R C -1.200 174.806 176.300 -0.489 0.000 1.029 258 R CA -1.299 54.431 56.100 -0.617 0.000 0.888 258 R CB 0.505 30.726 30.300 -0.131 0.000 1.251 258 R HN 0.078 nan 8.270 nan 0.000 0.464 259 F N 1.051 121.210 119.950 0.347 0.000 2.421 259 F HA 0.384 4.912 4.527 0.001 0.000 0.358 259 F C -0.036 176.046 175.800 0.471 0.000 1.115 259 F CA -0.333 57.996 58.000 0.549 0.000 1.160 259 F CB 1.768 41.235 39.000 0.779 0.000 1.123 259 F HN 0.118 nan 8.300 nan 0.000 0.508 260 V N 4.412 124.634 119.914 0.513 0.000 2.459 260 V HA 0.420 4.540 4.120 0.001 0.000 0.295 260 V C 0.071 176.264 176.094 0.165 0.000 1.029 260 V CA -1.155 61.321 62.300 0.293 0.000 0.874 260 V CB 1.600 33.483 31.823 0.100 0.000 0.985 260 V HN 0.539 nan 8.190 nan 0.000 0.438 261 R N 4.249 124.661 120.500 -0.146 0.000 2.522 261 R HA 0.125 4.465 4.340 0.001 0.000 0.284 261 R C -0.220 175.899 176.300 -0.303 0.000 1.032 261 R CA 0.389 56.074 56.100 -0.692 0.000 1.049 261 R CB 0.260 30.183 30.300 -0.627 0.000 0.956 261 R HN 0.594 nan 8.270 nan 0.000 0.422 262 Q N 3.803 123.437 119.800 -0.276 0.000 2.278 262 Q HA 0.181 4.522 4.340 0.001 0.000 0.257 262 Q C 0.388 176.308 176.000 -0.134 0.000 0.928 262 Q CA -0.157 55.570 55.803 -0.126 0.000 0.932 262 Q CB 1.757 30.468 28.738 -0.045 0.000 1.221 262 Q HN 0.643 nan 8.270 nan 0.000 0.434 263 V N 0.176 120.032 119.914 -0.097 0.000 3.661 263 V HA 0.254 4.375 4.120 0.001 0.000 0.271 263 V C 0.914 176.977 176.094 -0.052 0.000 1.315 263 V CA -0.107 62.141 62.300 -0.085 0.000 1.072 263 V CB 0.025 31.798 31.823 -0.082 0.000 0.830 263 V HN 0.484 nan 8.190 nan 0.000 0.443 264 R N 0.000 120.477 120.500 -0.038 0.000 2.786 264 R HA 0.000 4.340 4.340 0.001 0.000 0.208 264 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 264 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 264 R HN 0.000 nan 8.270 nan 0.000 0.535