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 3b7g_1_B DATA FIRST_RESID 62 DATA SEQUENCE ADFESLLLSR PVLEGLRAAG FERPSPVQLK AIPLGRCGLD LIVQAKSGTG DATA SEQUENCE KTCVFSTIAL DSLVLENLST QILILAPTRE IAVQIHSVIT AIGIKMEGLE DATA SEQUENCE CHVFIGGTPL SQDKTRLKKC HIAVGSPGRI KQLIELDYLN PGSIRLFILD DATA SEQUENCE EADKLLEEGS FQEQINWIYS SLPASKQMLA VSATYPEFLA NALTKYMRDP DATA SEQUENCE TFVRL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.511 177.584 -0.121 0.000 1.274 62 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 62 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 63 D N -2.016 118.320 120.400 -0.107 0.000 2.553 63 D HA 0.636 5.277 4.640 0.001 0.000 0.249 63 D C 0.438 176.656 176.300 -0.136 0.000 1.062 63 D CA -0.917 53.022 54.000 -0.102 0.000 1.085 63 D CB 0.144 40.950 40.800 0.010 0.000 1.350 63 D HN -0.110 nan 8.370 nan 0.000 0.575 64 F N -0.290 119.665 119.950 0.008 0.000 2.325 64 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 64 F C 2.126 177.921 175.800 -0.008 0.000 1.090 64 F CA 0.756 58.754 58.000 -0.003 0.000 1.392 64 F CB -0.205 38.792 39.000 -0.006 0.000 1.053 64 F HN 0.308 nan 8.300 nan 0.000 0.521 65 E N -0.020 120.270 120.200 0.151 0.000 2.153 65 E HA -0.186 4.165 4.350 0.001 0.000 0.194 65 E C 2.348 178.977 176.600 0.049 0.000 0.988 65 E CA 1.495 57.945 56.400 0.084 0.000 0.811 65 E CB -0.474 29.261 29.700 0.059 0.000 0.746 65 E HN 0.330 nan 8.360 nan 0.000 0.466 66 S N 0.044 115.760 115.700 0.027 0.000 2.447 66 S HA -0.073 4.397 4.470 0.001 0.000 0.233 66 S C 1.722 176.327 174.600 0.008 0.000 1.006 66 S CA 0.571 58.774 58.200 0.006 0.000 0.957 66 S CB -0.299 62.891 63.200 -0.017 0.000 0.773 66 S HN 0.231 nan 8.310 nan 0.000 0.507 67 L N 0.920 122.157 121.223 0.023 0.000 2.599 67 L HA 0.321 4.661 4.340 0.001 0.000 0.230 67 L C 0.500 177.392 176.870 0.036 0.000 1.141 67 L CA 0.045 54.903 54.840 0.030 0.000 0.877 67 L CB -0.719 41.374 42.059 0.057 0.000 1.009 67 L HN 0.284 nan 8.230 nan 0.000 0.447 68 L N -0.822 120.423 121.223 0.036 0.000 3.865 68 L HA -0.237 4.103 4.340 0.001 0.000 0.408 68 L C 0.203 177.087 176.870 0.023 0.000 1.209 68 L CA 0.068 54.923 54.840 0.025 0.000 0.940 68 L CB -2.199 39.869 42.059 0.015 0.000 1.971 68 L HN 0.239 nan 8.230 nan 0.000 0.899 69 L N 0.041 121.283 121.223 0.033 0.000 2.476 69 L HA 0.216 4.557 4.340 0.001 0.000 0.264 69 L C 1.388 178.258 176.870 -0.000 0.000 1.224 69 L CA 0.542 55.390 54.840 0.015 0.000 0.821 69 L CB 0.852 42.922 42.059 0.017 0.000 1.101 69 L HN 0.391 nan 8.230 nan 0.000 0.488 70 S N 0.958 116.649 115.700 -0.015 0.000 2.573 70 S HA 0.042 4.513 4.470 0.001 0.000 0.277 70 S C 1.045 175.629 174.600 -0.026 0.000 1.346 70 S CA -0.336 57.852 58.200 -0.020 0.000 1.034 70 S CB 0.865 64.048 63.200 -0.029 0.000 0.879 70 S HN 0.723 nan 8.310 nan 0.000 0.528 71 R N 1.762 122.250 120.500 -0.021 0.000 2.083 71 R HA -0.062 4.279 4.340 0.001 0.000 0.237 71 R C -0.964 175.315 176.300 -0.035 0.000 1.137 71 R CA 1.768 57.855 56.100 -0.022 0.000 0.951 71 R CB -1.663 28.628 30.300 -0.016 0.000 0.851 71 R HN 0.571 nan 8.270 nan 0.000 0.434 72 P HA -0.119 nan 4.420 nan 0.000 0.215 72 P C 1.396 178.652 177.300 -0.075 0.000 1.153 72 P CA 1.080 64.148 63.100 -0.053 0.000 0.853 72 P CB -0.015 31.652 31.700 -0.055 0.000 0.788 73 V N -0.456 119.408 119.914 -0.083 0.000 2.307 73 V HA -0.208 3.913 4.120 0.001 0.000 0.245 73 V C 2.539 178.547 176.094 -0.142 0.000 1.045 73 V CA 1.543 63.770 62.300 -0.121 0.000 1.024 73 V CB -1.288 30.466 31.823 -0.114 0.000 0.651 73 V HN 0.041 nan 8.190 nan 0.000 0.449 74 L N -0.265 120.901 121.223 -0.095 0.000 2.042 74 L HA -0.215 4.126 4.340 0.001 0.000 0.210 74 L C 2.603 179.426 176.870 -0.078 0.000 1.076 74 L CA 1.814 56.605 54.840 -0.081 0.000 0.749 74 L CB -0.622 41.425 42.059 -0.019 0.000 0.893 74 L HN 0.393 nan 8.230 nan 0.000 0.432 75 E N -0.195 119.970 120.200 -0.059 0.000 2.106 75 E HA -0.142 4.209 4.350 0.001 0.000 0.192 75 E C 2.230 178.797 176.600 -0.056 0.000 0.984 75 E CA 0.924 57.297 56.400 -0.044 0.000 0.806 75 E CB -0.264 29.417 29.700 -0.033 0.000 0.750 75 E HN 0.555 nan 8.360 nan 0.000 0.458 76 G N 1.350 110.100 108.800 -0.083 0.000 2.402 76 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 76 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 76 G C 1.587 176.426 174.900 -0.101 0.000 1.162 76 G CA 0.397 45.443 45.100 -0.090 0.000 0.777 76 G HN 0.066 nan 8.290 nan 0.000 0.539 77 L N 0.778 121.884 121.223 -0.195 0.000 1.990 77 L HA -0.192 4.149 4.340 0.001 0.000 0.213 77 L C 3.193 180.058 176.870 -0.009 0.000 1.072 77 L CA 2.158 56.846 54.840 -0.254 0.000 0.755 77 L CB -0.397 41.300 42.059 -0.603 0.000 0.889 77 L HN 0.360 nan 8.230 nan 0.000 0.432 78 R N 0.322 120.806 120.500 -0.027 0.000 2.075 78 R HA -0.072 4.269 4.340 0.001 0.000 0.232 78 R C 2.257 178.575 176.300 0.030 0.000 1.126 78 R CA 1.229 57.346 56.100 0.028 0.000 0.963 78 R CB -0.844 29.470 30.300 0.023 0.000 0.858 78 R HN 0.217 nan 8.270 nan 0.000 0.435 79 A N 1.540 124.367 122.820 0.013 0.000 1.933 79 A HA 0.015 4.335 4.320 0.001 0.000 0.218 79 A C 2.362 179.961 177.584 0.025 0.000 1.175 79 A CA 1.547 53.589 52.037 0.009 0.000 0.628 79 A CB -0.704 18.293 19.000 -0.005 0.000 0.814 79 A HN 0.551 nan 8.150 nan 0.000 0.444 80 A N -1.826 121.037 122.820 0.072 0.000 2.259 80 A HA 0.427 4.748 4.320 0.001 0.000 0.208 80 A C 1.640 179.246 177.584 0.036 0.000 1.201 80 A CA 1.097 53.203 52.037 0.116 0.000 0.824 80 A CB -1.013 18.140 19.000 0.256 0.000 0.838 80 A HN 1.919 nan 8.150 nan 0.000 0.485 81 G N -1.654 107.151 108.800 0.009 0.000 2.132 81 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 81 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 81 G C -0.112 174.670 174.900 -0.197 0.000 0.989 81 G CA 0.041 45.074 45.100 -0.113 0.000 0.676 81 G HN 0.405 nan 8.290 nan 0.000 0.522 82 F N 0.666 120.581 119.950 -0.057 0.000 2.334 82 F HA 0.577 5.105 4.527 0.002 0.000 0.365 82 F C 1.283 177.142 175.800 0.098 0.000 1.124 82 F CA -0.500 57.491 58.000 -0.016 0.000 1.166 82 F CB 1.427 40.283 39.000 -0.240 0.000 1.355 82 F HN 0.083 nan 8.300 nan 0.000 0.532 83 E N 1.651 122.033 120.200 0.303 0.000 2.201 83 E HA 0.153 4.504 4.350 0.001 0.000 0.193 83 E C 0.226 177.027 176.600 0.335 0.000 0.957 83 E CA 0.805 57.366 56.400 0.268 0.000 0.858 83 E CB 0.501 30.276 29.700 0.125 0.000 0.816 83 E HN 0.236 nan 8.360 nan 0.000 0.475 84 R N 0.767 121.432 120.500 0.275 0.000 2.621 84 R HA 0.394 4.735 4.340 0.001 0.000 0.284 84 R C -2.553 173.654 176.300 -0.156 0.000 0.998 84 R CA -2.400 53.702 56.100 0.004 0.000 0.895 84 R CB 0.985 31.273 30.300 -0.019 0.000 1.195 84 R HN 0.030 nan 8.270 nan 0.000 0.450 85 P HA 0.021 nan 4.420 nan 0.000 0.271 85 P C 0.017 177.211 177.300 -0.178 0.000 1.218 85 P CA -0.153 62.596 63.100 -0.586 0.000 0.780 85 P CB 0.627 31.827 31.700 -0.834 0.000 0.901 86 S N 2.317 117.992 115.700 -0.042 0.000 2.600 86 S HA 0.200 4.671 4.470 0.001 0.000 0.265 86 S C -1.643 172.935 174.600 -0.038 0.000 1.325 86 S CA -0.886 57.306 58.200 -0.014 0.000 1.002 86 S CB -0.299 62.921 63.200 0.034 0.000 0.921 86 S HN 0.247 nan 8.310 nan 0.000 0.554 87 P HA -0.118 nan 4.420 nan 0.000 0.216 87 P C 1.640 178.930 177.300 -0.016 0.000 1.153 87 P CA 0.719 63.804 63.100 -0.025 0.000 0.858 87 P CB -0.097 31.595 31.700 -0.013 0.000 0.789 88 V N -0.710 119.204 119.914 -0.000 0.000 2.548 88 V HA -0.256 3.865 4.120 0.001 0.000 0.249 88 V C 2.243 178.343 176.094 0.009 0.000 1.055 88 V CA 1.865 64.171 62.300 0.010 0.000 1.065 88 V CB -0.946 30.891 31.823 0.023 0.000 0.681 88 V HN 0.088 nan 8.190 nan 0.000 0.462 89 Q N -0.485 119.320 119.800 0.009 0.000 2.084 89 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 89 Q C 2.261 178.245 176.000 -0.025 0.000 0.978 89 Q CA 2.038 57.850 55.803 0.015 0.000 0.844 89 Q CB -0.233 28.536 28.738 0.051 0.000 0.898 89 Q HN 0.567 nan 8.270 nan 0.000 0.426 90 L N 0.514 121.696 121.223 -0.069 0.000 2.042 90 L HA -0.251 4.090 4.340 0.001 0.000 0.210 90 L C 2.268 179.114 176.870 -0.039 0.000 1.076 90 L CA 1.423 56.214 54.840 -0.082 0.000 0.749 90 L CB -0.242 41.763 42.059 -0.091 0.000 0.893 90 L HN 0.183 nan 8.230 nan 0.000 0.432 91 K N -0.560 119.826 120.400 -0.022 0.000 2.031 91 K HA -0.061 4.260 4.320 0.001 0.000 0.205 91 K C 2.151 178.751 176.600 0.000 0.000 1.049 91 K CA 1.272 57.554 56.287 -0.009 0.000 0.939 91 K CB -0.166 32.333 32.500 -0.002 0.000 0.717 91 K HN 0.250 nan 8.250 nan 0.000 0.438 92 A N 1.079 123.904 122.820 0.007 0.000 1.935 92 A HA -0.009 4.312 4.320 0.001 0.000 0.214 92 A C 2.069 179.666 177.584 0.021 0.000 1.178 92 A CA 0.777 52.823 52.037 0.016 0.000 0.640 92 A CB -0.406 18.610 19.000 0.026 0.000 0.825 92 A HN 0.122 nan 8.150 nan 0.000 0.447 93 I N 0.179 120.764 120.570 0.026 0.000 2.179 93 I HA -0.161 4.010 4.170 0.001 0.000 0.242 93 I C -0.613 175.519 176.117 0.026 0.000 1.088 93 I CA 1.377 62.698 61.300 0.035 0.000 1.357 93 I CB -1.018 37.017 38.000 0.059 0.000 1.051 93 I HN 0.204 nan 8.210 nan 0.000 0.409 94 P HA -0.154 nan 4.420 nan 0.000 0.215 94 P C 1.910 179.216 177.300 0.011 0.000 1.153 94 P CA 1.455 64.563 63.100 0.013 0.000 0.853 94 P CB 0.005 31.708 31.700 0.005 0.000 0.788 95 L N -1.269 119.959 121.223 0.009 0.000 2.056 95 L HA -0.077 4.263 4.340 0.001 0.000 0.207 95 L C 2.656 179.531 176.870 0.008 0.000 1.078 95 L CA 1.818 56.662 54.840 0.007 0.000 0.749 95 L CB -1.556 40.504 42.059 0.002 0.000 0.901 95 L HN 0.073 nan 8.230 nan 0.000 0.433 96 G N -0.345 108.463 108.800 0.014 0.000 2.402 96 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 96 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 96 G C 1.716 176.628 174.900 0.020 0.000 1.162 96 G CA 0.305 45.417 45.100 0.020 0.000 0.777 96 G HN 0.249 nan 8.290 nan 0.000 0.539 97 R N -0.585 119.927 120.500 0.019 0.000 2.127 97 R HA -0.079 4.261 4.340 0.001 0.000 0.238 97 R C 2.125 178.433 176.300 0.014 0.000 1.134 97 R CA 1.247 57.357 56.100 0.016 0.000 0.975 97 R CB -0.525 29.784 30.300 0.016 0.000 0.865 97 R HN 0.364 nan 8.270 nan 0.000 0.447 98 C N -0.132 119.175 119.300 0.012 0.000 2.573 98 C HA 0.235 4.696 4.460 0.001 0.000 0.273 98 C C 1.479 176.475 174.990 0.011 0.000 1.346 98 C CA 0.419 59.443 59.018 0.011 0.000 1.702 98 C CB -0.759 26.987 27.740 0.009 0.000 1.751 98 C HN 0.821 nan 8.230 nan 0.000 0.583 99 G N 0.537 109.345 108.800 0.013 0.000 2.157 99 G HA2 -0.225 3.736 3.960 0.001 0.000 0.248 99 G HA3 -0.225 3.736 3.960 0.001 0.000 0.248 99 G C 0.038 174.946 174.900 0.014 0.000 0.979 99 G CA -0.239 44.870 45.100 0.016 0.000 0.650 99 G HN 0.517 nan 8.290 nan 0.000 0.529 100 L N 1.163 122.391 121.223 0.007 0.000 2.426 100 L HA 0.342 4.682 4.340 0.001 0.000 0.271 100 L C 0.209 177.074 176.870 -0.009 0.000 1.169 100 L CA -0.718 54.121 54.840 -0.001 0.000 0.836 100 L CB 0.385 42.439 42.059 -0.008 0.000 1.112 100 L HN 0.006 nan 8.230 nan 0.000 0.465 101 D N 3.425 123.816 120.400 -0.014 0.000 2.390 101 D HA 0.360 5.001 4.640 0.001 0.000 0.249 101 D C -0.294 175.953 176.300 -0.089 0.000 1.144 101 D CA 0.320 54.300 54.000 -0.032 0.000 0.880 101 D CB 0.885 41.672 40.800 -0.021 0.000 1.182 101 D HN 0.214 nan 8.370 nan 0.000 0.451 102 L N 2.573 123.735 121.223 -0.103 0.000 2.362 102 L HA 0.530 4.870 4.340 0.001 0.000 0.271 102 L C -0.061 176.681 176.870 -0.213 0.000 1.002 102 L CA -0.905 53.842 54.840 -0.154 0.000 0.818 102 L CB 1.851 43.861 42.059 -0.080 0.000 1.298 102 L HN 0.152 nan 8.230 nan 0.000 0.420 103 I N 3.018 123.376 120.570 -0.353 0.000 2.390 103 I HA 0.273 4.444 4.170 0.001 0.000 0.283 103 I C -0.591 175.403 176.117 -0.204 0.000 1.016 103 I CA -0.603 60.496 61.300 -0.335 0.000 1.151 103 I CB 1.882 39.502 38.000 -0.633 0.000 1.293 103 I HN 0.193 nan 8.210 nan 0.000 0.458 104 V N 6.412 126.275 119.914 -0.085 0.000 2.333 104 V HA 0.276 4.396 4.120 0.001 0.000 0.274 104 V C 0.085 176.182 176.094 0.005 0.000 1.028 104 V CA -0.495 61.793 62.300 -0.020 0.000 0.851 104 V CB 1.148 32.986 31.823 0.025 0.000 1.000 104 V HN 0.637 nan 8.190 nan 0.000 0.456 105 Q N 4.273 124.077 119.800 0.006 0.000 2.394 105 Q HA 0.749 5.090 4.340 0.001 0.000 0.259 105 Q C -0.913 175.109 176.000 0.036 0.000 1.021 105 Q CA -0.304 55.516 55.803 0.028 0.000 0.805 105 Q CB 1.768 30.512 28.738 0.010 0.000 1.226 105 Q HN 0.882 nan 8.270 nan 0.000 0.476 106 A N 3.940 126.789 122.820 0.048 0.000 2.604 106 A HA 0.506 4.827 4.320 0.001 0.000 0.295 106 A C -0.903 176.711 177.584 0.050 0.000 1.067 106 A CA -0.888 51.175 52.037 0.043 0.000 0.683 106 A CB 1.041 20.063 19.000 0.038 0.000 1.281 106 A HN 0.769 nan 8.150 nan 0.000 0.407 107 K N 0.696 121.121 120.400 0.043 0.000 2.234 107 K HA 0.421 4.742 4.320 0.001 0.000 0.251 107 K C 0.405 177.032 176.600 0.046 0.000 1.011 107 K CA 0.360 56.673 56.287 0.044 0.000 0.889 107 K CB 0.204 32.725 32.500 0.035 0.000 1.011 107 K HN 0.910 nan 8.250 nan 0.000 0.505 108 S N -0.642 115.086 115.700 0.046 0.000 2.573 108 S HA 0.335 4.805 4.470 0.001 0.000 0.277 108 S C 1.134 175.756 174.600 0.038 0.000 1.346 108 S CA -0.194 58.034 58.200 0.046 0.000 1.034 108 S CB 0.493 63.721 63.200 0.046 0.000 0.879 108 S HN 1.247 nan 8.310 nan 0.000 0.528 109 G N 1.212 110.034 108.800 0.037 0.000 2.176 109 G HA2 -0.310 3.651 3.960 0.001 0.000 0.253 109 G HA3 -0.310 3.651 3.960 0.001 0.000 0.253 109 G C 0.664 175.583 174.900 0.032 0.000 0.979 109 G CA 0.731 45.849 45.100 0.030 0.000 0.641 109 G HN 1.559 nan 8.290 nan 0.000 0.530 110 T N -1.944 112.633 114.554 0.037 0.000 3.081 110 T HA 0.448 4.799 4.350 0.001 0.000 0.250 110 T C 2.054 176.781 174.700 0.044 0.000 1.100 110 T CA 1.354 63.475 62.100 0.036 0.000 1.038 110 T CB 0.501 69.390 68.868 0.035 0.000 0.962 110 T HN 2.188 nan 8.240 nan 0.000 0.516 111 G N 1.734 110.563 108.800 0.048 0.000 2.215 111 G HA2 -0.209 3.752 3.960 0.001 0.000 0.198 111 G HA3 -0.209 3.752 3.960 0.001 0.000 0.198 111 G C 0.545 175.463 174.900 0.029 0.000 1.047 111 G CA 0.142 45.277 45.100 0.058 0.000 0.747 111 G HN 0.499 nan 8.290 nan 0.000 0.495 112 K N -0.617 119.798 120.400 0.025 0.000 2.155 112 K HA -0.006 4.314 4.320 0.001 0.000 0.203 112 K C 2.542 179.074 176.600 -0.115 0.000 1.052 112 K CA 1.533 57.837 56.287 0.028 0.000 0.948 112 K CB -0.101 32.460 32.500 0.101 0.000 0.728 112 K HN 0.366 nan 8.250 nan 0.000 0.448 113 T N 1.073 115.497 114.554 -0.216 0.000 2.708 113 T HA -0.208 4.143 4.350 0.001 0.000 0.266 113 T C 2.084 176.328 174.700 -0.760 0.000 1.037 113 T CA 1.252 62.946 62.100 -0.677 0.000 1.146 113 T CB -0.595 68.089 68.868 -0.306 0.000 0.865 113 T HN 0.385 nan 8.240 nan 0.000 0.435 114 C N 1.542 120.648 119.300 -0.323 0.000 2.385 114 C HA -0.124 4.337 4.460 0.001 0.000 0.275 114 C C 2.713 177.543 174.990 -0.267 0.000 1.207 114 C CA 0.863 59.721 59.018 -0.266 0.000 1.760 114 C CB -1.378 26.332 27.740 -0.050 0.000 2.051 114 C HN 0.385 nan 8.230 nan 0.000 0.467 115 V N 1.723 121.531 119.914 -0.176 0.000 2.231 115 V HA -0.247 3.874 4.120 0.001 0.000 0.248 115 V C 2.227 178.304 176.094 -0.029 0.000 1.054 115 V CA 2.913 65.180 62.300 -0.055 0.000 1.015 115 V CB -1.123 30.717 31.823 0.029 0.000 0.638 115 V HN 0.738 nan 8.190 nan 0.000 0.444 116 F N 0.087 120.032 119.950 -0.009 0.000 2.512 116 F HA 0.105 4.633 4.527 0.001 0.000 0.296 116 F C 2.292 178.076 175.800 -0.028 0.000 1.110 116 F CA 0.935 58.926 58.000 -0.015 0.000 1.446 116 F CB -1.283 37.711 39.000 -0.011 0.000 1.092 116 F HN -0.011 nan 8.300 nan 0.000 0.554 117 S N 0.515 116.067 115.700 -0.246 0.000 2.383 117 S HA -0.150 4.320 4.470 0.001 0.000 0.227 117 S C 1.946 176.478 174.600 -0.115 0.000 1.026 117 S CA 1.796 59.910 58.200 -0.143 0.000 0.981 117 S CB -0.713 62.309 63.200 -0.297 0.000 0.818 117 S HN 0.539 nan 8.310 nan 0.000 0.472 118 T N 2.559 117.020 114.554 -0.156 0.000 2.770 118 T HA 0.107 4.458 4.350 0.001 0.000 0.263 118 T C 1.774 176.442 174.700 -0.053 0.000 1.039 118 T CA 0.868 62.884 62.100 -0.141 0.000 1.142 118 T CB -0.368 68.408 68.868 -0.155 0.000 0.868 118 T HN 0.280 nan 8.240 nan 0.000 0.435 119 I N 1.525 122.094 120.570 -0.001 0.000 2.163 119 I HA -0.235 3.936 4.170 0.001 0.000 0.243 119 I C 2.922 179.059 176.117 0.033 0.000 1.085 119 I CA 1.275 62.593 61.300 0.030 0.000 1.347 119 I CB -0.499 37.540 38.000 0.064 0.000 1.044 119 I HN 0.203 nan 8.210 nan 0.000 0.408 120 A N 0.896 123.751 122.820 0.058 0.000 1.858 120 A HA -0.171 4.149 4.320 0.001 0.000 0.216 120 A C 2.299 179.890 177.584 0.012 0.000 1.190 120 A CA 1.507 53.578 52.037 0.057 0.000 0.617 120 A CB -0.943 18.120 19.000 0.106 0.000 0.827 120 A HN 0.371 nan 8.150 nan 0.000 0.443 121 L N -0.799 120.410 121.223 -0.022 0.000 2.046 121 L HA -0.200 4.141 4.340 0.001 0.000 0.208 121 L C 2.327 179.163 176.870 -0.056 0.000 1.077 121 L CA 1.793 56.598 54.840 -0.058 0.000 0.747 121 L CB -0.542 41.459 42.059 -0.096 0.000 0.896 121 L HN 0.419 nan 8.230 nan 0.000 0.432 122 D N -0.709 119.664 120.400 -0.046 0.000 2.264 122 D HA -0.157 4.483 4.640 0.001 0.000 0.208 122 D C 2.167 178.455 176.300 -0.020 0.000 0.966 122 D CA 1.093 55.072 54.000 -0.036 0.000 0.864 122 D CB 0.192 40.976 40.800 -0.026 0.000 0.933 122 D HN 0.267 nan 8.370 nan 0.000 0.499 123 S N -0.934 114.760 115.700 -0.009 0.000 2.558 123 S HA 0.053 4.524 4.470 0.001 0.000 0.217 123 S C 0.626 175.226 174.600 -0.000 0.000 0.975 123 S CA -0.585 57.616 58.200 0.002 0.000 0.912 123 S CB -0.080 63.131 63.200 0.017 0.000 0.776 123 S HN 0.135 nan 8.310 nan 0.000 0.526 124 L N 2.757 123.970 121.223 -0.017 0.000 2.397 124 L HA 0.430 4.771 4.340 0.001 0.000 0.271 124 L C -0.603 176.250 176.870 -0.029 0.000 1.148 124 L CA -0.116 54.710 54.840 -0.023 0.000 0.825 124 L CB 1.388 43.400 42.059 -0.077 0.000 1.117 124 L HN 0.115 nan 8.230 nan 0.000 0.456 125 V N 6.808 126.724 119.914 0.003 0.000 2.288 125 V HA 0.098 4.219 4.120 0.001 0.000 0.266 125 V C 1.014 177.119 176.094 0.019 0.000 1.048 125 V CA -0.475 61.831 62.300 0.010 0.000 0.842 125 V CB 0.834 32.676 31.823 0.032 0.000 1.064 125 V HN 0.739 nan 8.190 nan 0.000 0.472 126 L N 4.818 126.009 121.223 -0.053 0.000 2.046 126 L HA -0.108 4.233 4.340 0.001 0.000 0.208 126 L C 2.697 179.634 176.870 0.112 0.000 1.077 126 L CA 1.853 56.625 54.840 -0.114 0.000 0.747 126 L CB -0.519 41.459 42.059 -0.134 0.000 0.896 126 L HN 0.812 nan 8.230 nan 0.000 0.432 127 E N -0.609 119.634 120.200 0.071 0.000 2.267 127 E HA -0.257 4.093 4.350 0.001 0.000 0.197 127 E C 0.722 177.382 176.600 0.099 0.000 0.998 127 E CA 0.724 57.172 56.400 0.079 0.000 0.830 127 E CB -0.987 28.738 29.700 0.041 0.000 0.751 127 E HN 0.681 nan 8.360 nan 0.000 0.491 128 N N 0.919 119.690 118.700 0.120 0.000 2.437 128 N HA 0.067 4.808 4.740 0.001 0.000 0.243 128 N C -0.089 175.494 175.510 0.122 0.000 1.041 128 N CA -0.343 52.766 53.050 0.098 0.000 0.940 128 N CB 0.469 39.001 38.487 0.076 0.000 1.133 128 N HN -0.027 nan 8.380 nan 0.000 0.506 129 L N 4.042 125.269 121.223 0.007 0.000 2.715 129 L HA 0.169 4.510 4.340 0.001 0.000 0.238 129 L C 0.221 176.966 176.870 -0.208 0.000 1.212 129 L CA 0.025 54.731 54.840 -0.224 0.000 1.017 129 L CB -1.340 40.608 42.059 -0.184 0.000 1.269 129 L HN 0.476 nan 8.230 nan 0.000 0.452 130 S N -2.082 113.568 115.700 -0.082 0.000 2.617 130 S HA 0.338 4.808 4.470 0.001 0.000 0.269 130 S C 0.363 174.944 174.600 -0.031 0.000 1.292 130 S CA -0.533 57.637 58.200 -0.051 0.000 1.010 130 S CB 0.475 63.665 63.200 -0.017 0.000 0.944 130 S HN 0.343 nan 8.310 nan 0.000 0.536 131 T N 2.621 117.166 114.554 -0.015 0.000 2.751 131 T HA 0.171 4.522 4.350 0.001 0.000 0.290 131 T C 0.782 175.505 174.700 0.037 0.000 0.919 131 T CA -0.086 62.030 62.100 0.026 0.000 1.136 131 T CB 0.411 69.287 68.868 0.014 0.000 0.875 131 T HN 0.722 nan 8.240 nan 0.000 0.532 132 Q N 2.257 122.103 119.800 0.077 0.000 2.392 132 Q HA 0.333 4.674 4.340 0.001 0.000 0.219 132 Q C 0.167 176.206 176.000 0.064 0.000 0.895 132 Q CA 0.507 56.348 55.803 0.065 0.000 0.929 132 Q CB 0.657 29.447 28.738 0.086 0.000 1.077 132 Q HN 0.638 nan 8.270 nan 0.000 0.532 133 I N 1.061 121.683 120.570 0.086 0.000 2.569 133 I HA 0.317 4.488 4.170 0.001 0.000 0.290 133 I C -1.555 174.632 176.117 0.116 0.000 1.088 133 I CA -1.135 60.225 61.300 0.100 0.000 1.047 133 I CB 2.277 40.340 38.000 0.105 0.000 1.237 133 I HN -0.076 nan 8.210 nan 0.000 0.421 134 L N 7.958 129.266 121.223 0.141 0.000 2.349 134 L HA 0.664 5.005 4.340 0.001 0.000 0.278 134 L C -1.223 175.780 176.870 0.221 0.000 0.996 134 L CA -0.146 54.799 54.840 0.176 0.000 0.825 134 L CB 1.429 43.565 42.059 0.129 0.000 1.243 134 L HN 0.412 nan 8.230 nan 0.000 0.412 135 I N 6.174 126.832 120.570 0.148 0.000 2.418 135 I HA 0.393 4.564 4.170 0.001 0.000 0.287 135 I C -0.810 175.329 176.117 0.036 0.000 1.008 135 I CA -0.607 60.712 61.300 0.032 0.000 1.104 135 I CB 1.691 39.699 38.000 0.014 0.000 1.264 135 I HN 0.444 nan 8.210 nan 0.000 0.438 136 L N 5.687 126.883 121.223 -0.046 0.000 2.322 136 L HA 0.846 5.187 4.340 0.001 0.000 0.279 136 L C 0.055 176.880 176.870 -0.075 0.000 1.036 136 L CA -0.534 54.281 54.840 -0.043 0.000 0.807 136 L CB 1.747 43.779 42.059 -0.046 0.000 1.226 136 L HN 0.686 nan 8.230 nan 0.000 0.433 137 A N 3.682 126.473 122.820 -0.047 0.000 2.435 137 A HA 0.750 5.071 4.320 0.001 0.000 0.304 137 A C -2.251 175.319 177.584 -0.023 0.000 1.064 137 A CA -1.242 50.790 52.037 -0.009 0.000 0.727 137 A CB 1.668 20.692 19.000 0.041 0.000 1.284 137 A HN 0.536 nan 8.150 nan 0.000 0.415 138 P HA 0.039 nan 4.420 nan 0.000 0.231 138 P C 0.546 177.946 177.300 0.166 0.000 1.168 138 P CA 1.256 64.444 63.100 0.147 0.000 0.779 138 P CB 0.143 31.961 31.700 0.197 0.000 0.844 139 T N -4.412 110.204 114.554 0.103 0.000 2.906 139 T HA 0.443 4.793 4.350 0.001 0.000 0.295 139 T C 1.092 175.831 174.700 0.065 0.000 1.075 139 T CA -0.897 61.261 62.100 0.097 0.000 1.005 139 T CB 2.192 71.114 68.868 0.090 0.000 1.136 139 T HN -0.218 nan 8.240 nan 0.000 0.498 140 R N 0.473 121.008 120.500 0.058 0.000 2.096 140 R HA -0.132 4.209 4.340 0.001 0.000 0.240 140 R C 2.312 178.635 176.300 0.038 0.000 1.139 140 R CA 2.070 58.194 56.100 0.040 0.000 0.952 140 R CB -0.359 29.962 30.300 0.035 0.000 0.854 140 R HN 0.893 nan 8.270 nan 0.000 0.436 141 E N 0.939 121.166 120.200 0.044 0.000 2.077 141 E HA -0.177 4.173 4.350 0.001 0.000 0.193 141 E C 1.914 178.548 176.600 0.057 0.000 0.989 141 E CA 1.099 57.526 56.400 0.044 0.000 0.800 141 E CB -0.003 29.723 29.700 0.044 0.000 0.746 141 E HN 0.311 nan 8.360 nan 0.000 0.452 142 I N 0.906 121.517 120.570 0.068 0.000 2.315 142 I HA -0.217 3.953 4.170 0.001 0.000 0.248 142 I C 2.577 178.752 176.117 0.097 0.000 1.117 142 I CA 0.817 62.169 61.300 0.087 0.000 1.404 142 I CB -0.341 37.716 38.000 0.095 0.000 1.071 142 I HN 0.188 nan 8.210 nan 0.000 0.419 143 A N 0.600 123.468 122.820 0.079 0.000 1.892 143 A HA -0.197 4.124 4.320 0.001 0.000 0.218 143 A C 2.437 180.078 177.584 0.094 0.000 1.188 143 A CA 2.190 54.276 52.037 0.082 0.000 0.631 143 A CB -1.046 17.985 19.000 0.052 0.000 0.822 143 A HN 0.255 nan 8.150 nan 0.000 0.447 144 V N -0.358 119.594 119.914 0.063 0.000 2.379 144 V HA -0.290 3.831 4.120 0.001 0.000 0.245 144 V C 2.606 178.768 176.094 0.113 0.000 1.044 144 V CA 2.119 64.456 62.300 0.062 0.000 1.036 144 V CB -0.928 30.903 31.823 0.014 0.000 0.664 144 V HN 0.639 nan 8.190 nan 0.000 0.453 145 Q N -0.347 119.509 119.800 0.094 0.000 2.112 145 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 145 Q C 2.246 178.308 176.000 0.103 0.000 0.987 145 Q CA 2.106 57.963 55.803 0.091 0.000 0.858 145 Q CB -0.321 28.466 28.738 0.081 0.000 0.905 145 Q HN 0.589 nan 8.270 nan 0.000 0.420 146 I N -0.058 120.596 120.570 0.140 0.000 2.179 146 I HA -0.325 3.846 4.170 0.001 0.000 0.242 146 I C 2.622 178.816 176.117 0.128 0.000 1.088 146 I CA 1.280 62.678 61.300 0.164 0.000 1.357 146 I CB -0.558 37.601 38.000 0.265 0.000 1.051 146 I HN 0.384 nan 8.210 nan 0.000 0.409 147 H N 1.056 120.157 119.070 0.051 0.000 2.353 147 H HA -0.167 4.390 4.556 0.002 0.000 0.298 147 H C 2.327 177.653 175.328 -0.003 0.000 1.103 147 H CA 2.133 58.189 56.048 0.012 0.000 1.293 147 H CB 0.147 29.903 29.762 -0.010 0.000 1.372 147 H HN 0.234 nan 8.280 nan 0.000 0.501 148 S N -0.161 115.593 115.700 0.089 0.000 2.359 148 S HA -0.126 4.345 4.470 0.001 0.000 0.224 148 S C 2.523 177.106 174.600 -0.028 0.000 1.035 148 S CA 1.312 59.532 58.200 0.033 0.000 1.018 148 S CB -0.410 62.832 63.200 0.070 0.000 0.876 148 S HN 0.234 nan 8.310 nan 0.000 0.448 149 V N 2.013 121.919 119.914 -0.013 0.000 2.307 149 V HA -0.143 3.978 4.120 0.001 0.000 0.245 149 V C 2.091 178.128 176.094 -0.094 0.000 1.045 149 V CA 1.511 63.798 62.300 -0.022 0.000 1.024 149 V CB -0.660 31.140 31.823 -0.039 0.000 0.651 149 V HN 0.437 nan 8.190 nan 0.000 0.449 150 I N 1.069 121.568 120.570 -0.119 0.000 2.226 150 I HA -0.254 3.917 4.170 0.001 0.000 0.245 150 I C 2.712 178.721 176.117 -0.181 0.000 1.100 150 I CA 2.127 63.341 61.300 -0.144 0.000 1.374 150 I CB -0.691 37.247 38.000 -0.104 0.000 1.057 150 I HN 0.533 nan 8.210 nan 0.000 0.413 151 T N -1.200 113.205 114.554 -0.248 0.000 2.904 151 T HA 0.016 4.366 4.350 0.001 0.000 0.267 151 T C 1.919 176.540 174.700 -0.132 0.000 1.059 151 T CA 0.831 62.788 62.100 -0.239 0.000 1.137 151 T CB -0.273 68.376 68.868 -0.366 0.000 0.879 151 T HN 0.326 nan 8.240 nan 0.000 0.467 152 A N 1.595 124.359 122.820 -0.092 0.000 1.872 152 A HA 0.263 4.583 4.320 0.001 0.000 0.214 152 A C 2.340 179.898 177.584 -0.044 0.000 1.187 152 A CA 0.980 52.996 52.037 -0.035 0.000 0.614 152 A CB -0.694 18.321 19.000 0.026 0.000 0.826 152 A HN 0.550 nan 8.150 nan 0.000 0.442 153 I N -0.206 120.307 120.570 -0.096 0.000 2.493 153 I HA -0.128 4.043 4.170 0.001 0.000 0.254 153 I C 2.246 178.271 176.117 -0.153 0.000 1.160 153 I CA 1.022 62.215 61.300 -0.178 0.000 1.445 153 I CB -0.253 37.545 38.000 -0.336 0.000 1.086 153 I HN 0.395 nan 8.210 nan 0.000 0.433 154 G N 0.300 109.020 108.800 -0.134 0.000 3.088 154 G HA2 -0.041 3.920 3.960 0.001 0.000 0.212 154 G HA3 -0.041 3.920 3.960 0.001 0.000 0.212 154 G C 1.374 176.218 174.900 -0.093 0.000 1.173 154 G CA -0.195 44.833 45.100 -0.119 0.000 0.779 154 G HN 0.208 nan 8.290 nan 0.000 0.540 155 I N 0.168 120.691 120.570 -0.078 0.000 2.423 155 I HA -0.047 4.124 4.170 0.001 0.000 0.254 155 I C 1.676 177.764 176.117 -0.048 0.000 1.151 155 I CA 1.059 62.325 61.300 -0.056 0.000 1.421 155 I CB 0.302 38.278 38.000 -0.041 0.000 1.079 155 I HN -0.107 nan 8.210 nan 0.000 0.431 156 K N -0.046 120.322 120.400 -0.055 0.000 2.417 156 K HA 0.226 4.547 4.320 0.001 0.000 0.196 156 K C 0.078 176.649 176.600 -0.049 0.000 1.023 156 K CA 0.280 56.539 56.287 -0.046 0.000 1.122 156 K CB -0.290 32.183 32.500 -0.045 0.000 0.850 156 K HN 0.328 nan 8.250 nan 0.000 0.521 157 M N 3.101 122.665 119.600 -0.061 0.000 2.152 157 M HA 0.072 4.553 4.480 0.001 0.000 0.354 157 M C 0.100 176.367 176.300 -0.055 0.000 1.173 157 M CA -0.462 54.798 55.300 -0.068 0.000 1.110 157 M CB 1.006 33.548 32.600 -0.096 0.000 1.366 157 M HN -0.034 nan 8.290 nan 0.000 0.415 158 E N 2.358 122.537 120.200 -0.036 0.000 2.366 158 E HA 0.160 4.510 4.350 0.001 0.000 0.266 158 E C 0.810 177.411 176.600 0.000 0.000 1.015 158 E CA 0.676 57.067 56.400 -0.014 0.000 0.906 158 E CB 0.609 30.305 29.700 -0.006 0.000 0.979 158 E HN 0.926 nan 8.360 nan 0.000 0.443 159 G N 2.559 111.374 108.800 0.025 0.000 2.179 159 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 159 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 159 G C 0.084 175.055 174.900 0.119 0.000 0.977 159 G CA 0.119 45.264 45.100 0.075 0.000 0.641 159 G HN 0.602 nan 8.290 nan 0.000 0.533 160 L N 1.467 122.705 121.223 0.024 0.000 2.559 160 L HA 0.453 4.794 4.340 0.001 0.000 0.274 160 L C -0.082 176.862 176.870 0.123 0.000 1.205 160 L CA 0.222 55.063 54.840 0.003 0.000 0.907 160 L CB 0.408 42.417 42.059 -0.082 0.000 1.153 160 L HN 0.185 nan 8.230 nan 0.000 0.490 161 E N 5.375 125.770 120.200 0.324 0.000 2.141 161 E HA 0.250 4.601 4.350 0.001 0.000 0.259 161 E C -1.263 175.400 176.600 0.106 0.000 0.883 161 E CA -0.214 56.313 56.400 0.211 0.000 0.744 161 E CB 1.415 31.298 29.700 0.305 0.000 1.150 161 E HN 0.673 nan 8.360 nan 0.000 0.420 162 C N 5.560 124.743 119.300 -0.196 0.000 2.396 162 C HA 0.569 5.030 4.460 0.001 0.000 0.321 162 C C -0.877 173.930 174.990 -0.305 0.000 1.233 162 C CA -0.332 58.618 59.018 -0.114 0.000 1.440 162 C CB 0.150 27.820 27.740 -0.116 0.000 2.110 162 C HN 0.703 nan 8.230 nan 0.000 0.473 163 H N 3.348 122.542 119.070 0.206 0.000 2.851 163 H HA 0.498 5.055 4.556 0.001 0.000 0.372 163 H C -0.977 174.178 175.328 -0.289 0.000 1.158 163 H CA -0.361 55.647 56.048 -0.068 0.000 1.159 163 H CB 2.160 31.803 29.762 -0.199 0.000 1.757 163 H HN 0.475 nan 8.280 nan 0.000 0.546 164 V N 3.329 122.985 119.914 -0.429 0.000 2.394 164 V HA 0.212 4.332 4.120 0.001 0.000 0.282 164 V C -0.602 175.098 176.094 -0.656 0.000 1.031 164 V CA -0.397 61.673 62.300 -0.384 0.000 0.881 164 V CB 0.409 32.057 31.823 -0.291 0.000 0.982 164 V HN 0.450 nan 8.190 nan 0.000 0.451 165 F N 6.482 126.455 119.950 0.038 0.000 2.366 165 F HA 0.693 5.220 4.527 0.001 0.000 0.366 165 F C 0.175 175.980 175.800 0.009 0.000 1.096 165 F CA -0.585 57.431 58.000 0.027 0.000 1.060 165 F CB 0.977 40.000 39.000 0.039 0.000 1.282 165 F HN 0.390 nan 8.300 nan 0.000 0.450 166 I N -1.041 119.590 120.570 0.102 0.000 3.174 166 I HA 0.927 5.098 4.170 0.001 0.000 0.313 166 I C 0.350 176.503 176.117 0.059 0.000 1.155 166 I CA -1.491 59.846 61.300 0.062 0.000 0.977 166 I CB 1.696 39.709 38.000 0.022 0.000 1.248 166 I HN 0.487 nan 8.210 nan 0.000 0.453 167 G N 0.567 109.396 108.800 0.049 0.000 2.559 167 G HA2 0.406 4.367 3.960 0.001 0.000 0.235 167 G HA3 0.406 4.367 3.960 0.001 0.000 0.235 167 G C 0.868 175.788 174.900 0.033 0.000 1.266 167 G CA 0.339 45.465 45.100 0.044 0.000 0.847 167 G HN 1.819 nan 8.290 nan 0.000 0.583 168 G N 0.020 108.839 108.800 0.032 0.000 2.213 168 G HA2 -0.220 3.741 3.960 0.001 0.000 0.226 168 G HA3 -0.220 3.741 3.960 0.001 0.000 0.226 168 G C 0.533 175.446 174.900 0.021 0.000 0.992 168 G CA 0.528 45.642 45.100 0.023 0.000 0.632 168 G HN 1.067 nan 8.290 nan 0.000 0.511 169 T N 3.462 118.033 114.554 0.029 0.000 2.799 169 T HA 0.560 4.911 4.350 0.001 0.000 0.286 169 T C -2.233 172.494 174.700 0.046 0.000 0.973 169 T CA -0.756 61.361 62.100 0.029 0.000 1.035 169 T CB 1.910 70.792 68.868 0.024 0.000 0.932 169 T HN 0.087 nan 8.240 nan 0.000 0.469 170 P HA 0.121 nan 4.420 nan 0.000 0.264 170 P C 0.839 178.186 177.300 0.078 0.000 1.183 170 P CA -0.057 63.072 63.100 0.048 0.000 0.763 170 P CB 0.454 32.173 31.700 0.032 0.000 0.807 171 L N 2.023 123.310 121.223 0.107 0.000 2.129 171 L HA -0.249 4.091 4.340 0.001 0.000 0.212 171 L C 2.348 179.327 176.870 0.182 0.000 1.087 171 L CA 2.157 57.110 54.840 0.188 0.000 0.757 171 L CB -0.786 41.405 42.059 0.220 0.000 0.896 171 L HN 0.478 nan 8.230 nan 0.000 0.434 172 S N -1.047 114.706 115.700 0.087 0.000 2.402 172 S HA -0.215 4.256 4.470 0.001 0.000 0.229 172 S C 1.842 176.407 174.600 -0.059 0.000 1.021 172 S CA 0.865 59.045 58.200 -0.032 0.000 0.974 172 S CB -0.239 62.952 63.200 -0.015 0.000 0.800 172 S HN 0.517 nan 8.310 nan 0.000 0.484 173 Q N 0.716 120.514 119.800 -0.004 0.000 2.137 173 Q HA -0.050 4.291 4.340 0.001 0.000 0.198 173 Q C 1.592 177.607 176.000 0.025 0.000 0.960 173 Q CA 1.285 57.084 55.803 -0.006 0.000 0.847 173 Q CB -0.217 28.522 28.738 0.002 0.000 0.915 173 Q HN 0.506 nan 8.270 nan 0.000 0.448 174 D N 0.993 121.453 120.400 0.101 0.000 2.123 174 D HA -0.170 4.471 4.640 0.001 0.000 0.196 174 D C 1.619 177.979 176.300 0.101 0.000 0.992 174 D CA 1.110 55.253 54.000 0.238 0.000 0.833 174 D CB -0.087 40.909 40.800 0.325 0.000 0.954 174 D HN 0.119 nan 8.370 nan 0.000 0.455 175 K N 0.049 120.398 120.400 -0.085 0.000 2.044 175 K HA -0.152 4.169 4.320 0.001 0.000 0.210 175 K C 1.899 178.381 176.600 -0.196 0.000 1.049 175 K CA 1.674 57.754 56.287 -0.345 0.000 0.927 175 K CB -0.080 31.906 32.500 -0.856 0.000 0.713 175 K HN 0.058 nan 8.250 nan 0.000 0.443 176 T N 0.648 115.118 114.554 -0.141 0.000 2.708 176 T HA -0.098 4.253 4.350 0.001 0.000 0.266 176 T C 1.839 176.494 174.700 -0.075 0.000 1.037 176 T CA 1.346 63.386 62.100 -0.101 0.000 1.146 176 T CB -0.166 68.652 68.868 -0.083 0.000 0.865 176 T HN 0.324 nan 8.240 nan 0.000 0.435 177 R N 0.597 121.068 120.500 -0.048 0.000 2.096 177 R HA 0.061 4.402 4.340 0.001 0.000 0.235 177 R C 2.312 178.606 176.300 -0.011 0.000 1.127 177 R CA 0.991 57.035 56.100 -0.094 0.000 0.968 177 R CB -0.549 29.694 30.300 -0.095 0.000 0.861 177 R HN 0.340 nan 8.270 nan 0.000 0.440 178 L N 0.881 122.140 121.223 0.060 0.000 2.456 178 L HA -0.132 4.209 4.340 0.001 0.000 0.224 178 L C 1.866 178.723 176.870 -0.023 0.000 1.148 178 L CA 1.113 55.963 54.840 0.017 0.000 0.825 178 L CB -0.164 41.837 42.059 -0.098 0.000 0.937 178 L HN 0.125 nan 8.230 nan 0.000 0.450 179 K N 0.249 120.624 120.400 -0.043 0.000 2.288 179 K HA -0.044 4.277 4.320 0.001 0.000 0.201 179 K C 0.330 176.903 176.600 -0.044 0.000 1.048 179 K CA 0.884 57.142 56.287 -0.048 0.000 0.956 179 K CB 0.107 32.574 32.500 -0.056 0.000 0.746 179 K HN 0.196 nan 8.250 nan 0.000 0.461 180 K N 0.709 121.089 120.400 -0.032 0.000 2.624 180 K HA 0.228 4.549 4.320 0.001 0.000 0.200 180 K C -1.567 175.063 176.600 0.051 0.000 1.036 180 K CA -0.316 55.958 56.287 -0.021 0.000 1.029 180 K CB 1.387 33.890 32.500 0.004 0.000 1.317 180 K HN -0.019 nan 8.250 nan 0.000 0.555 181 C N 1.760 121.067 119.300 0.011 0.000 2.789 181 C HA 0.296 4.756 4.460 0.001 0.000 0.367 181 C C 1.005 176.018 174.990 0.039 0.000 1.062 181 C CA -0.507 58.607 59.018 0.161 0.000 1.297 181 C CB -0.347 27.562 27.740 0.281 0.000 1.794 181 C HN 0.952 nan 8.230 nan 0.000 0.474 182 H N 2.986 122.138 119.070 0.137 0.000 2.363 182 H HA 0.275 4.832 4.556 0.002 0.000 0.301 182 H C 0.350 175.735 175.328 0.095 0.000 1.074 182 H CA 1.479 57.580 56.048 0.088 0.000 1.354 182 H CB 0.256 30.053 29.762 0.058 0.000 1.397 182 H HN 0.565 nan 8.280 nan 0.000 0.516 183 I N 0.819 121.542 120.570 0.254 0.000 2.439 183 I HA 0.423 4.593 4.170 0.001 0.000 0.285 183 I C -0.717 175.555 176.117 0.258 0.000 1.021 183 I CA -0.954 60.468 61.300 0.202 0.000 1.091 183 I CB 1.966 40.057 38.000 0.151 0.000 1.242 183 I HN 0.056 nan 8.210 nan 0.000 0.439 184 A N 6.826 129.804 122.820 0.263 0.000 2.260 184 A HA 0.767 5.088 4.320 0.001 0.000 0.314 184 A C -0.562 177.208 177.584 0.311 0.000 1.257 184 A CA -0.443 51.825 52.037 0.386 0.000 0.871 184 A CB 0.908 20.051 19.000 0.239 0.000 1.166 184 A HN 0.460 nan 8.150 nan 0.000 0.522 185 V N 2.318 122.440 119.914 0.346 0.000 2.448 185 V HA 0.856 4.976 4.120 0.001 0.000 0.295 185 V C 0.631 176.870 176.094 0.242 0.000 1.025 185 V CA 0.360 62.800 62.300 0.233 0.000 0.859 185 V CB 1.249 33.188 31.823 0.193 0.000 0.988 185 V HN 1.368 nan 8.190 nan 0.000 0.431 186 G N 2.545 111.447 108.800 0.170 0.000 2.548 186 G HA2 0.598 4.559 3.960 0.001 0.000 0.301 186 G HA3 0.598 4.559 3.960 0.001 0.000 0.301 186 G C -0.762 174.154 174.900 0.027 0.000 1.349 186 G CA -0.083 45.099 45.100 0.137 0.000 0.792 186 G HN 0.851 nan 8.290 nan 0.000 0.481 187 S N -0.155 115.533 115.700 -0.020 0.000 2.610 187 S HA 0.542 5.013 4.470 0.001 0.000 0.273 187 S C -1.742 172.712 174.600 -0.243 0.000 1.274 187 S CA -0.956 57.139 58.200 -0.175 0.000 1.023 187 S CB 2.255 65.367 63.200 -0.146 0.000 0.962 187 S HN 0.223 nan 8.310 nan 0.000 0.523 188 P HA 0.019 nan 4.420 nan 0.000 0.216 188 P C 1.701 178.898 177.300 -0.172 0.000 1.150 188 P CA 1.495 64.391 63.100 -0.340 0.000 0.837 188 P CB -0.380 31.019 31.700 -0.502 0.000 0.786 189 G N -0.123 108.580 108.800 -0.161 0.000 2.421 189 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 189 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 189 G C 1.863 176.740 174.900 -0.039 0.000 1.171 189 G CA 0.759 45.859 45.100 -0.000 0.000 0.775 189 G HN 0.158 nan 8.290 nan 0.000 0.543 190 R N 0.239 120.722 120.500 -0.027 0.000 2.075 190 R HA 0.053 4.393 4.340 0.001 0.000 0.232 190 R C 2.510 178.799 176.300 -0.019 0.000 1.126 190 R CA 0.872 56.972 56.100 -0.000 0.000 0.963 190 R CB -0.547 29.787 30.300 0.056 0.000 0.858 190 R HN 0.305 nan 8.270 nan 0.000 0.435 191 I N 1.117 121.676 120.570 -0.019 0.000 2.179 191 I HA -0.256 3.914 4.170 0.001 0.000 0.242 191 I C 2.214 178.307 176.117 -0.041 0.000 1.088 191 I CA 1.499 62.782 61.300 -0.029 0.000 1.357 191 I CB -1.077 36.928 38.000 0.007 0.000 1.051 191 I HN 0.305 nan 8.210 nan 0.000 0.409 192 K N 1.002 121.371 120.400 -0.052 0.000 2.044 192 K HA -0.283 4.037 4.320 0.001 0.000 0.210 192 K C 2.220 178.661 176.600 -0.265 0.000 1.049 192 K CA 2.026 58.226 56.287 -0.146 0.000 0.927 192 K CB -0.191 32.166 32.500 -0.239 0.000 0.713 192 K HN 0.290 nan 8.250 nan 0.000 0.443 193 Q N 0.438 120.112 119.800 -0.210 0.000 2.084 193 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 193 Q C 2.117 177.992 176.000 -0.209 0.000 0.978 193 Q CA 1.563 57.234 55.803 -0.220 0.000 0.844 193 Q CB -0.060 28.584 28.738 -0.156 0.000 0.898 193 Q HN 0.414 nan 8.270 nan 0.000 0.426 194 L N 0.135 121.268 121.223 -0.149 0.000 2.083 194 L HA -0.179 4.162 4.340 0.001 0.000 0.209 194 L C 2.290 179.094 176.870 -0.110 0.000 1.083 194 L CA 0.861 55.618 54.840 -0.140 0.000 0.752 194 L CB -0.299 41.684 42.059 -0.127 0.000 0.899 194 L HN 0.331 nan 8.230 nan 0.000 0.433 195 I N -0.529 120.011 120.570 -0.049 0.000 2.286 195 I HA -0.229 3.942 4.170 0.001 0.000 0.245 195 I C 2.396 178.567 176.117 0.089 0.000 1.104 195 I CA 1.112 62.445 61.300 0.056 0.000 1.397 195 I CB -0.271 37.850 38.000 0.203 0.000 1.072 195 I HN 0.245 nan 8.210 nan 0.000 0.417 196 E N 0.909 121.118 120.200 0.015 0.000 2.085 196 E HA -0.213 4.138 4.350 0.001 0.000 0.194 196 E C 2.087 178.635 176.600 -0.088 0.000 0.994 196 E CA 1.218 57.609 56.400 -0.016 0.000 0.801 196 E CB -0.112 29.450 29.700 -0.230 0.000 0.743 196 E HN 0.485 nan 8.360 nan 0.000 0.453 197 L N 0.579 121.662 121.223 -0.234 0.000 2.599 197 L HA -0.036 4.304 4.340 0.001 0.000 0.230 197 L C -0.188 176.538 176.870 -0.240 0.000 1.141 197 L CA 0.034 54.640 54.840 -0.391 0.000 0.877 197 L CB -0.073 41.438 42.059 -0.913 0.000 1.009 197 L HN 0.056 nan 8.230 nan 0.000 0.447 198 D N -2.441 117.911 120.400 -0.080 0.000 2.981 198 D HA -0.242 4.399 4.640 0.001 0.000 0.223 198 D C 0.680 177.084 176.300 0.174 0.000 1.151 198 D CA 0.813 54.836 54.000 0.040 0.000 0.827 198 D CB -1.334 39.495 40.800 0.049 0.000 1.101 198 D HN 0.251 nan 8.370 nan 0.000 0.426 199 Y N -0.429 119.839 120.300 -0.053 0.000 2.314 199 Y HA 0.223 4.774 4.550 0.001 0.000 0.294 199 Y C 1.478 177.312 175.900 -0.109 0.000 1.119 199 Y CA 0.159 58.214 58.100 -0.074 0.000 1.179 199 Y CB -0.002 38.410 38.460 -0.081 0.000 1.025 199 Y HN 0.188 nan 8.280 nan 0.000 0.541 200 L N 2.009 123.250 121.223 0.030 0.000 2.262 200 L HA 0.329 4.670 4.340 0.001 0.000 0.288 200 L C -0.379 176.470 176.870 -0.035 0.000 1.035 200 L CA -0.411 54.390 54.840 -0.064 0.000 0.820 200 L CB 0.301 42.271 42.059 -0.148 0.000 1.204 200 L HN -0.016 nan 8.230 nan 0.000 0.424 201 N N 6.984 125.663 118.700 -0.034 0.000 2.414 201 N HA 0.321 5.062 4.740 0.001 0.000 0.256 201 N C -1.977 173.498 175.510 -0.058 0.000 1.029 201 N CA -1.293 51.735 53.050 -0.036 0.000 0.948 201 N CB 1.704 40.175 38.487 -0.027 0.000 1.102 201 N HN 0.500 nan 8.380 nan 0.000 0.496 202 P HA 0.109 nan 4.420 nan 0.000 0.249 202 P C 1.057 178.294 177.300 -0.104 0.000 1.229 202 P CA 0.114 63.149 63.100 -0.108 0.000 0.788 202 P CB 0.056 31.665 31.700 -0.152 0.000 1.072 203 G N 0.462 109.214 108.800 -0.081 0.000 2.470 203 G HA2 -0.150 3.811 3.960 0.001 0.000 0.220 203 G HA3 -0.150 3.811 3.960 0.001 0.000 0.220 203 G C 1.372 176.237 174.900 -0.059 0.000 1.121 203 G CA 0.379 45.435 45.100 -0.074 0.000 0.766 203 G HN 0.276 nan 8.290 nan 0.000 0.553 204 S N -0.174 115.498 115.700 -0.047 0.000 2.540 204 S HA 0.319 4.789 4.470 0.001 0.000 0.218 204 S C 0.650 175.236 174.600 -0.024 0.000 0.977 204 S CA -0.555 57.627 58.200 -0.028 0.000 0.918 204 S CB 0.169 63.360 63.200 -0.014 0.000 0.806 204 S HN 0.260 nan 8.310 nan 0.000 0.496 205 I N 3.150 123.692 120.570 -0.047 0.000 2.517 205 I HA 0.100 4.270 4.170 0.001 0.000 0.285 205 I C 1.351 177.447 176.117 -0.034 0.000 1.106 205 I CA 0.070 61.346 61.300 -0.040 0.000 1.402 205 I CB 0.723 38.672 38.000 -0.085 0.000 1.399 205 I HN 0.242 nan 8.210 nan 0.000 0.535 206 R N 5.271 125.773 120.500 0.003 0.000 2.446 206 R HA 0.391 4.731 4.340 0.001 0.000 0.254 206 R C -0.497 175.829 176.300 0.043 0.000 0.918 206 R CA -0.295 55.813 56.100 0.013 0.000 1.069 206 R CB 0.426 30.735 30.300 0.014 0.000 1.194 206 R HN 0.444 nan 8.270 nan 0.000 0.534 207 L N 0.854 122.117 121.223 0.067 0.000 2.439 207 L HA 0.538 4.879 4.340 0.001 0.000 0.270 207 L C -1.944 175.031 176.870 0.174 0.000 0.972 207 L CA -1.072 53.828 54.840 0.100 0.000 0.836 207 L CB 1.982 44.086 42.059 0.076 0.000 1.255 207 L HN 0.063 nan 8.230 nan 0.000 0.404 208 F N 6.540 126.475 119.950 -0.024 0.000 2.499 208 F HA 0.699 5.227 4.527 0.001 0.000 0.333 208 F C -1.192 174.564 175.800 -0.072 0.000 1.138 208 F CA -1.339 56.635 58.000 -0.044 0.000 0.945 208 F CB 1.205 40.184 39.000 -0.035 0.000 1.181 208 F HN 0.322 nan 8.300 nan 0.000 0.435 209 I N 7.141 127.566 120.570 -0.242 0.000 2.436 209 I HA 0.347 4.518 4.170 0.001 0.000 0.289 209 I C -1.024 174.757 176.117 -0.559 0.000 1.010 209 I CA -0.725 60.325 61.300 -0.416 0.000 1.098 209 I CB 1.977 39.725 38.000 -0.420 0.000 1.266 209 I HN 0.404 nan 8.210 nan 0.000 0.434 210 L N 5.361 126.267 121.223 -0.528 0.000 2.277 210 L HA 0.392 4.733 4.340 0.001 0.000 0.284 210 L C -0.599 176.090 176.870 -0.301 0.000 1.028 210 L CA -0.467 54.137 54.840 -0.393 0.000 0.835 210 L CB 1.013 42.882 42.059 -0.318 0.000 1.215 210 L HN 0.521 nan 8.230 nan 0.000 0.425 211 D N 3.884 124.116 120.400 -0.280 0.000 2.225 211 D HA 0.132 4.773 4.640 0.001 0.000 0.248 211 D C 0.021 176.322 176.300 0.001 0.000 1.096 211 D CA 0.134 54.044 54.000 -0.149 0.000 0.863 211 D CB 0.773 41.510 40.800 -0.105 0.000 1.156 211 D HN 0.501 nan 8.370 nan 0.000 0.450 212 E N 1.850 122.088 120.200 0.065 0.000 2.246 212 E HA -0.256 4.095 4.350 0.001 0.000 0.211 212 E C 0.315 176.975 176.600 0.098 0.000 1.278 212 E CA 0.427 56.884 56.400 0.095 0.000 0.694 212 E CB -1.398 28.366 29.700 0.107 0.000 1.166 212 E HN 0.528 nan 8.360 nan 0.000 0.370 213 A N 1.332 124.202 122.820 0.084 0.000 2.015 213 A HA -0.228 4.093 4.320 0.001 0.000 0.219 213 A C 1.880 179.571 177.584 0.178 0.000 1.163 213 A CA 1.810 53.907 52.037 0.100 0.000 0.646 213 A CB -0.148 18.894 19.000 0.070 0.000 0.806 213 A HN 0.546 nan 8.150 nan 0.000 0.448 214 D N 0.529 121.037 120.400 0.180 0.000 2.104 214 D HA -0.213 4.428 4.640 0.001 0.000 0.194 214 D C 1.428 177.930 176.300 0.337 0.000 0.994 214 D CA 1.544 55.708 54.000 0.273 0.000 0.830 214 D CB -0.493 40.419 40.800 0.186 0.000 0.959 214 D HN 0.248 nan 8.370 nan 0.000 0.452 215 K N 0.226 120.757 120.400 0.219 0.000 2.148 215 K HA 0.064 4.385 4.320 0.001 0.000 0.204 215 K C 2.473 179.187 176.600 0.191 0.000 1.050 215 K CA 0.234 56.626 56.287 0.175 0.000 0.942 215 K CB -0.508 32.081 32.500 0.147 0.000 0.724 215 K HN 0.323 nan 8.250 nan 0.000 0.446 216 L N 0.156 121.510 121.223 0.217 0.000 2.141 216 L HA -0.086 4.254 4.340 0.001 0.000 0.209 216 L C 1.824 178.853 176.870 0.264 0.000 1.094 216 L CA 0.967 55.971 54.840 0.273 0.000 0.763 216 L CB -0.112 42.060 42.059 0.189 0.000 0.908 216 L HN 0.050 nan 8.230 nan 0.000 0.437 217 L N -1.065 120.303 121.223 0.242 0.000 2.808 217 L HA 0.137 4.478 4.340 0.001 0.000 0.246 217 L C 0.939 177.838 176.870 0.048 0.000 1.153 217 L CA -0.356 54.618 54.840 0.224 0.000 0.956 217 L CB 0.088 42.332 42.059 0.308 0.000 1.270 217 L HN 0.231 nan 8.230 nan 0.000 0.528 218 E N 0.715 120.835 120.200 -0.134 0.000 2.391 218 E HA 0.046 4.397 4.350 0.001 0.000 0.255 218 E C -0.113 176.205 176.600 -0.469 0.000 1.187 218 E CA -0.705 55.257 56.400 -0.732 0.000 0.941 218 E CB 0.680 30.093 29.700 -0.479 0.000 1.010 218 E HN 0.089 nan 8.360 nan 0.000 0.458 219 E N 0.006 119.896 120.200 -0.516 0.000 2.529 219 E HA 0.055 4.406 4.350 0.001 0.000 0.259 219 E C 0.519 176.991 176.600 -0.212 0.000 0.966 219 E CA 1.148 57.376 56.400 -0.288 0.000 0.937 219 E CB -0.204 29.355 29.700 -0.235 0.000 0.923 219 E HN 0.803 nan 8.360 nan 0.000 0.468 220 G N 2.719 111.413 108.800 -0.177 0.000 2.143 220 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 220 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 220 G C 0.348 175.094 174.900 -0.255 0.000 0.991 220 G CA 0.437 45.431 45.100 -0.178 0.000 0.689 220 G HN 0.610 nan 8.290 nan 0.000 0.522 221 S N -1.750 113.788 115.700 -0.270 0.000 3.617 221 S HA 0.795 5.266 4.470 0.001 0.000 0.220 221 S C 0.404 174.746 174.600 -0.430 0.000 1.040 221 S CA -0.121 57.826 58.200 -0.421 0.000 1.454 221 S CB 0.405 63.496 63.200 -0.183 0.000 1.045 221 S HN 0.354 nan 8.310 nan 0.000 0.658 222 F N 1.544 121.515 119.950 0.034 0.000 2.772 222 F HA 0.441 4.969 4.527 0.001 0.000 0.302 222 F C 1.797 177.655 175.800 0.096 0.000 1.136 222 F CA -0.403 57.633 58.000 0.060 0.000 1.322 222 F CB -0.049 38.993 39.000 0.069 0.000 0.967 222 F HN 0.507 nan 8.300 nan 0.000 0.513 223 Q N 0.762 120.685 119.800 0.204 0.000 2.135 223 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 223 Q C 1.764 177.902 176.000 0.230 0.000 0.981 223 Q CA 1.833 57.765 55.803 0.214 0.000 0.856 223 Q CB 0.210 29.029 28.738 0.134 0.000 0.902 223 Q HN 0.284 nan 8.270 nan 0.000 0.425 224 E N 0.460 120.769 120.200 0.181 0.000 2.047 224 E HA -0.198 4.153 4.350 0.001 0.000 0.191 224 E C 2.028 178.777 176.600 0.249 0.000 0.987 224 E CA 1.275 57.787 56.400 0.186 0.000 0.799 224 E CB -0.188 29.585 29.700 0.121 0.000 0.752 224 E HN 0.466 nan 8.360 nan 0.000 0.449 225 Q N 0.425 120.375 119.800 0.249 0.000 2.084 225 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 225 Q C 2.314 178.503 176.000 0.314 0.000 0.978 225 Q CA 1.046 57.002 55.803 0.255 0.000 0.844 225 Q CB -0.222 28.661 28.738 0.242 0.000 0.898 225 Q HN 0.309 nan 8.270 nan 0.000 0.426 226 I N 0.312 121.069 120.570 0.312 0.000 2.286 226 I HA -0.254 3.917 4.170 0.001 0.000 0.245 226 I C 1.725 178.046 176.117 0.341 0.000 1.104 226 I CA 0.960 62.443 61.300 0.305 0.000 1.397 226 I CB -0.367 37.791 38.000 0.262 0.000 1.072 226 I HN 0.299 nan 8.210 nan 0.000 0.417 227 N N 0.022 118.964 118.700 0.403 0.000 2.061 227 N HA -0.281 4.460 4.740 0.001 0.000 0.193 227 N C 1.766 177.495 175.510 0.365 0.000 1.030 227 N CA 1.654 54.962 53.050 0.431 0.000 0.856 227 N CB -0.246 38.439 38.487 0.330 0.000 1.023 227 N HN 0.374 nan 8.380 nan 0.000 0.424 228 W N 1.937 123.335 121.300 0.164 0.000 2.355 228 W HA -0.067 4.594 4.660 0.001 0.000 0.309 228 W C 1.910 178.456 176.519 0.046 0.000 1.206 228 W CA 1.116 58.517 57.345 0.094 0.000 1.284 228 W CB -0.260 29.239 29.460 0.064 0.000 1.145 228 W HN -0.021 nan 8.180 nan 0.000 0.502 229 I N -0.717 120.107 120.570 0.423 0.000 2.179 229 I HA -0.360 3.810 4.170 0.001 0.000 0.242 229 I C 2.322 178.345 176.117 -0.157 0.000 1.088 229 I CA 1.744 63.150 61.300 0.175 0.000 1.357 229 I CB -0.993 37.111 38.000 0.173 0.000 1.051 229 I HN 0.060 nan 8.210 nan 0.000 0.409 230 Y N 1.571 121.775 120.300 -0.160 0.000 2.114 230 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 230 Y C 2.726 178.509 175.900 -0.196 0.000 1.165 230 Y CA 2.019 59.996 58.100 -0.205 0.000 1.148 230 Y CB -0.382 38.045 38.460 -0.056 0.000 0.972 230 Y HN 0.041 nan 8.280 nan 0.000 0.504 231 S N -0.565 115.027 115.700 -0.180 0.000 2.447 231 S HA -0.171 4.299 4.470 0.001 0.000 0.233 231 S C 2.110 176.439 174.600 -0.451 0.000 1.006 231 S CA 1.159 59.179 58.200 -0.300 0.000 0.957 231 S CB -0.614 62.472 63.200 -0.190 0.000 0.773 231 S HN 0.706 nan 8.310 nan 0.000 0.507 232 S N 0.710 116.083 115.700 -0.545 0.000 2.489 232 S HA 0.164 4.635 4.470 0.001 0.000 0.228 232 S C 0.597 174.965 174.600 -0.386 0.000 0.995 232 S CA -0.040 57.849 58.200 -0.518 0.000 0.934 232 S CB -0.398 62.450 63.200 -0.586 0.000 0.771 232 S HN 0.320 nan 8.310 nan 0.000 0.522 233 L N 1.609 122.569 121.223 -0.438 0.000 2.439 233 L HA 0.454 4.794 4.340 0.001 0.000 0.259 233 L C -2.276 174.400 176.870 -0.323 0.000 1.129 233 L CA -2.595 52.009 54.840 -0.393 0.000 0.803 233 L CB -0.074 41.682 42.059 -0.506 0.000 1.161 233 L HN 0.016 nan 8.230 nan 0.000 0.462 234 P HA -0.016 nan 4.420 nan 0.000 0.266 234 P C 0.035 177.227 177.300 -0.180 0.000 1.195 234 P CA 0.038 63.035 63.100 -0.172 0.000 0.768 234 P CB 0.732 32.361 31.700 -0.119 0.000 0.838 235 A N 2.426 125.162 122.820 -0.141 0.000 1.940 235 A HA -0.122 4.198 4.320 0.001 0.000 0.219 235 A C 1.469 179.018 177.584 -0.058 0.000 1.176 235 A CA 1.511 53.484 52.037 -0.106 0.000 0.631 235 A CB -0.796 18.163 19.000 -0.068 0.000 0.814 235 A HN 0.526 nan 8.150 nan 0.000 0.446 236 S N 0.508 116.179 115.700 -0.049 0.000 2.409 236 S HA 0.464 4.935 4.470 0.001 0.000 0.308 236 S C -0.295 174.294 174.600 -0.017 0.000 1.080 236 S CA -0.395 57.792 58.200 -0.021 0.000 1.081 236 S CB -0.499 62.690 63.200 -0.018 0.000 1.009 236 S HN 0.590 nan 8.310 nan 0.000 0.502 237 K N 2.928 123.332 120.400 0.007 0.000 2.579 237 K HA 0.370 4.691 4.320 0.001 0.000 0.284 237 K C -1.564 175.073 176.600 0.061 0.000 0.990 237 K CA -1.092 55.211 56.287 0.025 0.000 0.880 237 K CB 1.026 33.532 32.500 0.010 0.000 1.488 237 K HN 0.449 nan 8.250 nan 0.000 0.425 238 Q N 2.102 121.944 119.800 0.070 0.000 2.274 238 Q HA 0.423 4.764 4.340 0.001 0.000 0.260 238 Q C -1.107 174.952 176.000 0.098 0.000 0.974 238 Q CA -0.889 54.957 55.803 0.072 0.000 0.876 238 Q CB 1.449 30.216 28.738 0.048 0.000 1.297 238 Q HN 0.575 nan 8.270 nan 0.000 0.446 239 M N 4.554 124.203 119.600 0.081 0.000 2.383 239 M HA 0.470 4.951 4.480 0.001 0.000 0.325 239 M C -1.175 175.110 176.300 -0.024 0.000 1.092 239 M CA -0.606 54.724 55.300 0.049 0.000 0.961 239 M CB 1.499 34.146 32.600 0.078 0.000 1.672 239 M HN 0.592 nan 8.290 nan 0.000 0.438 240 L N 2.185 123.357 121.223 -0.086 0.000 2.362 240 L HA 0.866 5.207 4.340 0.001 0.000 0.275 240 L C -0.309 176.459 176.870 -0.169 0.000 0.998 240 L CA -0.810 53.969 54.840 -0.101 0.000 0.820 240 L CB 2.012 44.032 42.059 -0.065 0.000 1.270 240 L HN 0.822 nan 8.230 nan 0.000 0.415 241 A N 3.089 125.834 122.820 -0.126 0.000 2.330 241 A HA 0.788 5.109 4.320 0.001 0.000 0.313 241 A C -0.704 176.848 177.584 -0.054 0.000 1.124 241 A CA -0.600 51.371 52.037 -0.110 0.000 0.774 241 A CB 1.774 20.740 19.000 -0.056 0.000 1.198 241 A HN 0.564 nan 8.150 nan 0.000 0.465 242 V N 0.433 120.332 119.914 -0.026 0.000 2.680 242 V HA 0.976 5.097 4.120 0.001 0.000 0.309 242 V C -0.382 175.755 176.094 0.072 0.000 1.052 242 V CA -0.172 62.161 62.300 0.054 0.000 0.908 242 V CB 1.491 33.413 31.823 0.165 0.000 1.001 242 V HN 1.428 nan 8.190 nan 0.000 0.431 243 S N 2.602 118.353 115.700 0.085 0.000 2.543 243 S HA 0.725 5.195 4.470 0.001 0.000 0.274 243 S C 0.610 175.266 174.600 0.094 0.000 1.149 243 S CA 0.141 58.400 58.200 0.098 0.000 0.866 243 S CB 1.777 65.044 63.200 0.113 0.000 1.111 243 S HN 1.921 nan 8.310 nan 0.000 0.457 244 A N 2.238 125.114 122.820 0.093 0.000 2.014 244 A HA 0.290 4.610 4.320 0.001 0.000 0.218 244 A C 1.191 178.824 177.584 0.082 0.000 1.163 244 A CA 1.702 53.788 52.037 0.081 0.000 0.652 244 A CB -0.713 18.333 19.000 0.077 0.000 0.808 244 A HN 1.306 nan 8.150 nan 0.000 0.449 245 T N -5.870 108.739 114.554 0.092 0.000 2.916 245 T HA 0.541 4.892 4.350 0.001 0.000 0.292 245 T C -0.993 173.784 174.700 0.128 0.000 1.064 245 T CA -0.569 61.583 62.100 0.087 0.000 1.011 245 T CB 1.519 70.422 68.868 0.057 0.000 1.152 245 T HN 0.294 nan 8.240 nan 0.000 0.510 246 Y N 2.247 122.506 120.300 -0.067 0.000 2.497 246 Y HA 0.405 4.956 4.550 0.002 0.000 0.333 246 Y C -2.519 173.278 175.900 -0.173 0.000 1.046 246 Y CA -2.301 55.736 58.100 -0.104 0.000 1.160 246 Y CB 0.449 38.899 38.460 -0.015 0.000 1.123 246 Y HN 0.633 nan 8.280 nan 0.000 0.638 247 P HA 0.073 nan 4.420 nan 0.000 0.273 247 P C 0.792 177.708 177.300 -0.640 0.000 1.250 247 P CA 0.025 62.835 63.100 -0.484 0.000 0.793 247 P CB 1.228 32.589 31.700 -0.565 0.000 1.011 248 E N 0.095 120.069 120.200 -0.377 0.000 2.118 248 E HA -0.206 4.145 4.350 0.001 0.000 0.195 248 E C 1.742 178.182 176.600 -0.266 0.000 0.992 248 E CA 1.114 57.340 56.400 -0.290 0.000 0.804 248 E CB -0.374 29.253 29.700 -0.123 0.000 0.741 248 E HN 0.520 nan 8.360 nan 0.000 0.458 249 F N 0.443 120.317 119.950 -0.126 0.000 2.161 249 F HA -0.160 4.368 4.527 0.001 0.000 0.300 249 F C 1.949 177.680 175.800 -0.115 0.000 1.089 249 F CA 0.739 58.681 58.000 -0.097 0.000 1.282 249 F CB -0.724 38.241 39.000 -0.059 0.000 1.010 249 F HN 0.076 nan 8.300 nan 0.000 0.485 250 L N 1.409 122.165 121.223 -0.779 0.000 2.068 250 L HA 0.230 4.570 4.340 0.001 0.000 0.204 250 L C 2.550 179.224 176.870 -0.326 0.000 1.076 250 L CA 1.709 56.278 54.840 -0.452 0.000 0.753 250 L CB -1.477 40.239 42.059 -0.573 0.000 0.910 250 L HN 0.198 nan 8.230 nan 0.000 0.439 251 A N 0.044 122.482 122.820 -0.637 0.000 1.892 251 A HA -0.280 4.041 4.320 0.001 0.000 0.218 251 A C 2.083 179.587 177.584 -0.134 0.000 1.188 251 A CA 2.199 53.973 52.037 -0.437 0.000 0.631 251 A CB -0.953 17.691 19.000 -0.595 0.000 0.822 251 A HN 0.609 nan 8.150 nan 0.000 0.447 252 N N 0.368 118.981 118.700 -0.144 0.000 2.084 252 N HA -0.099 4.642 4.740 0.001 0.000 0.190 252 N C 1.884 177.337 175.510 -0.095 0.000 1.030 252 N CA 1.784 54.786 53.050 -0.079 0.000 0.849 252 N CB -0.758 37.700 38.487 -0.048 0.000 1.012 252 N HN 0.480 nan 8.380 nan 0.000 0.423 253 A N 1.025 123.798 122.820 -0.079 0.000 1.940 253 A HA -0.064 4.256 4.320 0.001 0.000 0.219 253 A C 2.214 179.590 177.584 -0.346 0.000 1.176 253 A CA 1.034 52.987 52.037 -0.139 0.000 0.631 253 A CB -0.770 18.238 19.000 0.014 0.000 0.814 253 A HN 0.263 nan 8.150 nan 0.000 0.446 254 L N 0.264 121.372 121.223 -0.192 0.000 2.465 254 L HA -0.092 4.249 4.340 0.001 0.000 0.224 254 L C 2.707 179.449 176.870 -0.214 0.000 1.145 254 L CA 1.311 56.041 54.840 -0.183 0.000 0.834 254 L CB -0.693 41.389 42.059 0.039 0.000 0.944 254 L HN 0.663 nan 8.230 nan 0.000 0.451 255 T N -3.260 111.187 114.554 -0.179 0.000 2.962 255 T HA -0.202 4.149 4.350 0.001 0.000 0.270 255 T C 1.812 176.388 174.700 -0.207 0.000 1.088 255 T CA 0.906 62.928 62.100 -0.129 0.000 1.127 255 T CB -0.082 68.743 68.868 -0.070 0.000 0.883 255 T HN 0.039 nan 8.240 nan 0.000 0.493 256 K N 0.061 120.210 120.400 -0.419 0.000 2.211 256 K HA -0.003 4.317 4.320 0.001 0.000 0.203 256 K C 1.112 177.438 176.600 -0.456 0.000 1.050 256 K CA 1.197 57.200 56.287 -0.473 0.000 0.945 256 K CB -0.241 31.843 32.500 -0.694 0.000 0.732 256 K HN 0.597 nan 8.250 nan 0.000 0.451 257 Y N -1.674 118.411 120.300 -0.358 0.000 2.535 257 Y HA 0.388 4.939 4.550 0.001 0.000 0.264 257 Y C 0.195 176.039 175.900 -0.094 0.000 1.087 257 Y CA -0.253 57.539 58.100 -0.513 0.000 1.285 257 Y CB 0.268 38.466 38.460 -0.436 0.000 1.200 257 Y HN -0.168 nan 8.280 nan 0.000 0.514 258 M N 0.374 120.012 119.600 0.064 0.000 2.093 258 M HA 0.352 4.832 4.480 0.001 0.000 0.297 258 M C 0.657 176.979 176.300 0.037 0.000 0.938 258 M CA -0.245 55.092 55.300 0.061 0.000 0.920 258 M CB 2.429 35.040 32.600 0.018 0.000 1.517 258 M HN 0.014 nan 8.290 nan 0.000 0.427 259 R N 0.742 121.274 120.500 0.055 0.000 2.073 259 R HA -0.084 4.257 4.340 0.001 0.000 0.234 259 R C -0.003 176.323 176.300 0.043 0.000 1.134 259 R CA 1.238 57.366 56.100 0.047 0.000 0.952 259 R CB 0.108 30.440 30.300 0.054 0.000 0.850 259 R HN 0.577 nan 8.270 nan 0.000 0.433 260 D N -0.083 120.340 120.400 0.038 0.000 2.823 260 D HA 0.174 4.815 4.640 0.001 0.000 0.255 260 D C -2.499 173.813 176.300 0.020 0.000 1.257 260 D CA -1.480 52.548 54.000 0.047 0.000 0.803 260 D CB 0.790 41.618 40.800 0.046 0.000 1.384 260 D HN -0.033 nan 8.370 nan 0.000 0.541 261 P HA 0.250 nan 4.420 nan 0.000 0.274 261 P C -0.272 176.920 177.300 -0.180 0.000 1.237 261 P CA -0.266 62.734 63.100 -0.168 0.000 0.793 261 P CB 0.981 32.465 31.700 -0.359 0.000 0.977 262 T N 1.966 116.403 114.554 -0.195 0.000 2.799 262 T HA 0.401 4.752 4.350 0.001 0.000 0.286 262 T C -0.165 174.385 174.700 -0.249 0.000 0.973 262 T CA 0.061 62.100 62.100 -0.101 0.000 1.035 262 T CB -0.133 68.710 68.868 -0.042 0.000 0.932 262 T HN 0.129 nan 8.240 nan 0.000 0.469 263 F N 2.130 122.040 119.950 -0.067 0.000 2.404 263 F HA 0.533 5.061 4.527 0.001 0.000 0.339 263 F C 0.159 175.912 175.800 -0.077 0.000 1.105 263 F CA -0.824 57.111 58.000 -0.108 0.000 1.087 263 F CB 1.261 40.171 39.000 -0.150 0.000 1.143 263 F HN 0.161 nan 8.300 nan 0.000 0.491 264 V N 4.705 124.651 119.914 0.053 0.000 2.444 264 V HA 0.597 4.718 4.120 0.001 0.000 0.294 264 V C -0.251 175.863 176.094 0.033 0.000 1.022 264 V CA -0.847 61.474 62.300 0.034 0.000 0.850 264 V CB 1.586 33.413 31.823 0.007 0.000 0.992 264 V HN 0.751 nan 8.190 nan 0.000 0.426 265 R N 3.390 123.908 120.500 0.029 0.000 2.836 265 R HA 0.686 5.027 4.340 0.001 0.000 0.269 265 R C -1.133 175.174 176.300 0.013 0.000 1.010 265 R CA -0.950 55.161 56.100 0.019 0.000 0.930 265 R CB 2.379 32.685 30.300 0.011 0.000 1.218 265 R HN 0.462 nan 8.270 nan 0.000 0.473 266 L N 0.000 121.230 121.223 0.011 0.000 2.949 266 L HA 0.000 4.341 4.340 0.001 0.000 0.249 266 L CA 0.000 54.844 54.840 0.007 0.000 0.813 266 L CB 0.000 42.065 42.059 0.010 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502