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 1qk0_1_B DATA FIRST_RESID 85 DATA SEQUENCE TATYSGNPFV GVTPWANAYY ASEVSSLAIP SLTGAMATAA AAVAKVPSFM DATA SEQUENCE WLDTLDKTPL MEQTLADIRT ANKNGGNYAG QFVVYDLPDR DcAALASNGE DATA SEQUENCE YSIADGGVAK YKNYIDTIRQ IVVEYSDIRT LLVIEPDSLA NLVTNLGTPK DATA SEQUENCE cANAQSAYLE CINYAVTQLN LPNVAMYLDA GHAGWLGWPA NQDPAAQLFA DATA SEQUENCE NVYKNASSPR ALRGLATNVA NYNGWNITSP PSYTQGNAVY NEKLYIHAIG DATA SEQUENCE PLLANHGWSN AFFITDQGRS GKQPTGQQQW GDWcNVIGTG FGIRPSANTG DATA SEQUENCE DSLLDSFVWV KPGGECDGTS DSSAPRFDSH cALPDALQPA PQAGAWFQAY DATA SEQUENCE FVQLLTNANP SFL 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.714 174.700 0.023 0.000 1.109 85 T CA 0.000 62.106 62.100 0.009 0.000 1.349 85 T CB 0.000 68.875 68.868 0.011 0.000 0.612 86 A N 1.907 124.743 122.820 0.028 0.000 1.845 86 A HA 0.264 4.584 4.320 0.000 0.000 0.215 86 A C 1.709 179.353 177.584 0.100 0.000 1.195 86 A CA 2.022 54.086 52.037 0.045 0.000 0.616 86 A CB -1.642 17.380 19.000 0.036 0.000 0.832 86 A HN 1.826 nan 8.150 nan 0.000 0.443 87 T N -2.323 112.283 114.554 0.087 0.000 2.748 87 T HA 0.433 4.783 4.350 0.000 0.000 0.304 87 T C -0.244 174.563 174.700 0.179 0.000 1.041 87 T CA 0.430 62.594 62.100 0.107 0.000 1.033 87 T CB 0.468 69.331 68.868 -0.010 0.000 0.995 87 T HN 1.011 nan 8.240 nan 0.000 0.536 88 Y N -2.328 117.954 120.300 -0.030 0.000 2.670 88 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 88 Y C -1.125 174.758 175.900 -0.029 0.000 1.185 88 Y CA -1.551 56.531 58.100 -0.031 0.000 1.053 88 Y CB 0.909 39.346 38.460 -0.039 0.000 1.298 88 Y HN 0.669 nan 8.280 nan 0.000 0.459 89 S N 1.391 117.103 115.700 0.020 0.000 2.605 89 S HA 0.698 5.168 4.470 0.000 0.000 0.308 89 S C 0.299 174.937 174.600 0.063 0.000 1.113 89 S CA -0.233 57.940 58.200 -0.046 0.000 1.049 89 S CB 0.791 63.974 63.200 -0.029 0.000 1.001 89 S HN 1.726 nan 8.310 nan 0.000 0.480 90 G N 3.951 112.778 108.800 0.045 0.000 2.498 90 G HA2 -0.256 3.704 3.960 0.000 0.000 0.245 90 G HA3 -0.256 3.704 3.960 0.000 0.000 0.245 90 G C -0.211 174.724 174.900 0.058 0.000 1.204 90 G CA -0.325 44.775 45.100 -0.001 0.000 0.933 90 G HN 0.728 nan 8.290 nan 0.000 0.574 91 N N 3.047 121.700 118.700 -0.077 0.000 2.417 91 N HA 0.180 4.920 4.740 0.000 0.000 0.272 91 N C -0.302 175.234 175.510 0.043 0.000 1.304 91 N CA -0.790 52.240 53.050 -0.033 0.000 0.906 91 N CB 1.029 39.484 38.487 -0.053 0.000 1.135 91 N HN 0.307 nan 8.380 nan 0.000 0.483 92 P HA -0.082 nan 4.420 nan 0.000 0.234 92 P C 0.583 177.667 177.300 -0.359 0.000 1.167 92 P CA 0.888 63.693 63.100 -0.492 0.000 0.763 92 P CB -0.014 31.165 31.700 -0.869 0.000 0.835 93 F N -0.518 119.357 119.950 -0.125 0.000 2.776 93 F HA 0.060 4.587 4.527 0.000 0.000 0.300 93 F C 1.325 177.081 175.800 -0.073 0.000 1.116 93 F CA 0.104 58.049 58.000 -0.091 0.000 1.375 93 F CB -0.264 38.689 39.000 -0.078 0.000 1.109 93 F HN -0.338 nan 8.300 nan 0.000 0.585 94 V N 0.201 120.165 119.914 0.083 0.000 2.498 94 V HA 0.523 4.643 4.120 0.000 0.000 0.279 94 V C 1.036 177.136 176.094 0.010 0.000 1.048 94 V CA 0.206 62.532 62.300 0.042 0.000 0.967 94 V CB 0.519 32.363 31.823 0.034 0.000 0.988 94 V HN 0.493 nan 8.190 nan 0.000 0.473 95 G N 3.620 112.420 108.800 -0.000 0.000 2.175 95 G HA2 -0.129 3.831 3.960 0.000 0.000 0.244 95 G HA3 -0.129 3.831 3.960 0.000 0.000 0.244 95 G C -0.012 174.865 174.900 -0.039 0.000 0.982 95 G CA 0.254 45.345 45.100 -0.014 0.000 0.641 95 G HN 1.582 nan 8.290 nan 0.000 0.527 96 V N -3.558 116.328 119.914 -0.046 0.000 3.167 96 V HA 0.981 5.101 4.120 0.000 0.000 0.310 96 V C -0.286 175.777 176.094 -0.051 0.000 1.207 96 V CA -0.271 61.987 62.300 -0.070 0.000 1.059 96 V CB 1.913 33.679 31.823 -0.096 0.000 1.079 96 V HN 0.551 nan 8.190 nan 0.000 0.446 97 T N 2.476 116.997 114.554 -0.055 0.000 2.840 97 T HA 0.576 4.926 4.350 0.000 0.000 0.287 97 T C -2.922 171.873 174.700 0.159 0.000 0.991 97 T CA -1.102 61.007 62.100 0.014 0.000 0.964 97 T CB 1.576 70.387 68.868 -0.095 0.000 0.954 97 T HN 0.695 nan 8.240 nan 0.000 0.438 98 P HA -0.001 nan 4.420 nan 0.000 0.264 98 P C -0.420 176.993 177.300 0.188 0.000 1.193 98 P CA -0.439 62.714 63.100 0.089 0.000 0.763 98 P CB 0.503 32.234 31.700 0.053 0.000 0.810 99 W N 4.699 125.968 121.300 -0.052 0.000 2.287 99 W HA 0.436 5.096 4.660 0.000 0.000 0.313 99 W C -0.835 175.595 176.519 -0.148 0.000 1.267 99 W CA -0.676 56.597 57.345 -0.120 0.000 1.201 99 W CB 0.756 30.113 29.460 -0.171 0.000 1.196 99 W HN 0.324 nan 8.180 nan 0.000 0.536 100 A N 5.962 128.310 122.820 -0.788 0.000 2.279 100 A HA 0.225 4.545 4.320 0.000 0.000 0.306 100 A C -0.073 177.051 177.584 -0.767 0.000 1.300 100 A CA -0.607 51.097 52.037 -0.556 0.000 0.925 100 A CB -0.290 18.449 19.000 -0.435 0.000 1.152 100 A HN 0.716 nan 8.150 nan 0.000 0.544 101 N N 1.941 120.510 118.700 -0.220 0.000 2.415 101 N HA 0.351 5.091 4.740 0.000 0.000 0.248 101 N C 0.924 176.504 175.510 0.116 0.000 1.271 101 N CA 0.177 53.286 53.050 0.099 0.000 0.913 101 N CB 0.952 39.615 38.487 0.293 0.000 1.129 101 N HN 0.410 nan 8.380 nan 0.000 0.444 102 A N 0.583 123.532 122.820 0.216 0.000 2.014 102 A HA -0.115 4.205 4.320 0.000 0.000 0.218 102 A C 1.818 179.494 177.584 0.153 0.000 1.163 102 A CA 0.665 52.786 52.037 0.141 0.000 0.652 102 A CB -1.231 17.866 19.000 0.162 0.000 0.808 102 A HN 0.822 nan 8.150 nan 0.000 0.449 103 Y N -1.096 119.279 120.300 0.125 0.000 2.070 103 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 103 Y C 2.267 178.231 175.900 0.107 0.000 1.148 103 Y CA 2.465 60.638 58.100 0.122 0.000 1.125 103 Y CB -0.663 37.910 38.460 0.188 0.000 0.975 103 Y HN 0.397 nan 8.280 nan 0.000 0.492 104 Y N 0.493 120.956 120.300 0.272 0.000 2.128 104 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 104 Y C 2.490 178.358 175.900 -0.052 0.000 1.154 104 Y CA 1.640 59.833 58.100 0.156 0.000 1.149 104 Y CB -1.073 37.535 38.460 0.247 0.000 0.976 104 Y HN 0.230 nan 8.280 nan 0.000 0.505 105 A N -1.038 121.759 122.820 -0.037 0.000 1.917 105 A HA -0.272 4.048 4.320 0.000 0.000 0.219 105 A C 2.540 179.947 177.584 -0.295 0.000 1.182 105 A CA 2.227 54.159 52.037 -0.175 0.000 0.633 105 A CB -1.455 17.492 19.000 -0.089 0.000 0.819 105 A HN 0.531 nan 8.150 nan 0.000 0.448 106 S N -0.579 114.959 115.700 -0.270 0.000 2.356 106 S HA -0.210 4.260 4.470 0.000 0.000 0.223 106 S C 1.899 176.195 174.600 -0.507 0.000 1.032 106 S CA 1.654 59.661 58.200 -0.323 0.000 1.005 106 S CB -0.430 62.602 63.200 -0.279 0.000 0.867 106 S HN 0.664 nan 8.310 nan 0.000 0.449 107 E N 0.112 119.909 120.200 -0.672 0.000 2.049 107 E HA -0.139 4.211 4.350 0.000 0.000 0.198 107 E C 2.189 177.971 176.600 -1.363 0.000 1.007 107 E CA 1.686 57.463 56.400 -1.039 0.000 0.809 107 E CB -0.368 28.695 29.700 -1.062 0.000 0.749 107 E HN 0.409 nan 8.360 nan 0.000 0.450 108 V N 1.015 120.217 119.914 -1.188 0.000 2.261 108 V HA -0.250 3.870 4.120 0.000 0.000 0.246 108 V C 2.309 178.044 176.094 -0.597 0.000 1.047 108 V CA 2.036 63.753 62.300 -0.971 0.000 1.015 108 V CB -0.468 30.946 31.823 -0.682 0.000 0.642 108 V HN 0.195 nan 8.190 nan 0.000 0.446 109 S N -0.234 115.200 115.700 -0.443 0.000 2.402 109 S HA -0.125 4.345 4.470 0.000 0.000 0.229 109 S C 2.058 176.496 174.600 -0.271 0.000 1.021 109 S CA 1.595 59.624 58.200 -0.284 0.000 0.974 109 S CB -0.100 62.971 63.200 -0.214 0.000 0.800 109 S HN 0.590 nan 8.310 nan 0.000 0.484 110 S N 0.373 115.865 115.700 -0.346 0.000 2.497 110 S HA 0.350 4.820 4.470 0.000 0.000 0.218 110 S C 1.368 175.778 174.600 -0.316 0.000 1.023 110 S CA 0.027 58.057 58.200 -0.283 0.000 0.913 110 S CB 0.180 63.227 63.200 -0.254 0.000 0.800 110 S HN 0.329 nan 8.310 nan 0.000 0.505 111 L N -0.150 120.769 121.223 -0.507 0.000 2.642 111 L HA 0.429 4.769 4.340 0.000 0.000 0.233 111 L C 2.107 178.747 176.870 -0.383 0.000 1.077 111 L CA 0.501 55.033 54.840 -0.514 0.000 0.879 111 L CB -0.191 41.342 42.059 -0.877 0.000 1.151 111 L HN 0.263 nan 8.230 nan 0.000 0.495 112 A N 0.585 123.142 122.820 -0.439 0.000 1.963 112 A HA 0.141 4.461 4.320 0.000 0.000 0.211 112 A C 2.039 179.613 177.584 -0.016 0.000 1.380 112 A CA 0.181 52.150 52.037 -0.114 0.000 0.690 112 A CB -0.387 18.433 19.000 -0.301 0.000 1.060 112 A HN 0.108 nan 8.150 nan 0.000 0.498 113 I N 0.671 121.194 120.570 -0.079 0.000 2.185 113 I HA -0.218 3.952 4.170 0.000 0.000 0.246 113 I C -0.726 175.385 176.117 -0.010 0.000 1.088 113 I CA 1.728 63.017 61.300 -0.018 0.000 1.347 113 I CB -1.230 36.736 38.000 -0.055 0.000 1.041 113 I HN 0.213 nan 8.210 nan 0.000 0.415 114 P HA -0.115 nan 4.420 nan 0.000 0.221 114 P C 1.250 178.555 177.300 0.008 0.000 1.145 114 P CA 1.315 64.401 63.100 -0.024 0.000 0.795 114 P CB 0.040 31.712 31.700 -0.046 0.000 0.775 115 S N -1.608 114.111 115.700 0.031 0.000 2.556 115 S HA 0.206 4.676 4.470 0.000 0.000 0.216 115 S C 0.593 175.238 174.600 0.075 0.000 0.970 115 S CA 0.052 58.288 58.200 0.060 0.000 0.912 115 S CB -0.211 63.045 63.200 0.093 0.000 0.790 115 S HN 0.036 nan 8.310 nan 0.000 0.504 116 L N 1.069 122.334 121.223 0.070 0.000 2.301 116 L HA 0.682 5.022 4.340 0.000 0.000 0.264 116 L C 0.092 176.993 176.870 0.052 0.000 1.016 116 L CA -0.642 54.244 54.840 0.078 0.000 0.821 116 L CB 2.223 44.351 42.059 0.115 0.000 1.346 116 L HN 0.071 nan 8.230 nan 0.000 0.429 117 T N -2.400 112.183 114.554 0.049 0.000 2.816 117 T HA 0.723 5.073 4.350 0.000 0.000 0.299 117 T C 0.200 174.922 174.700 0.037 0.000 1.230 117 T CA -0.109 62.012 62.100 0.036 0.000 1.007 117 T CB 1.555 70.440 68.868 0.028 0.000 1.289 117 T HN 1.129 nan 8.240 nan 0.000 0.508 118 G N 1.135 109.953 108.800 0.030 0.000 2.594 118 G HA2 0.002 3.962 3.960 0.000 0.000 0.297 118 G HA3 0.002 3.962 3.960 0.000 0.000 0.297 118 G C 1.290 176.213 174.900 0.038 0.000 1.273 118 G CA 1.417 46.535 45.100 0.030 0.000 0.974 118 G HN 1.915 nan 8.290 nan 0.000 0.552 119 A N -1.753 121.090 122.820 0.038 0.000 1.884 119 A HA -0.142 4.178 4.320 0.000 0.000 0.219 119 A C 2.676 180.296 177.584 0.059 0.000 1.197 119 A CA 3.813 55.878 52.037 0.047 0.000 0.637 119 A CB -0.466 18.559 19.000 0.043 0.000 0.827 119 A HN 0.783 nan 8.150 nan 0.000 0.450 120 M N -0.606 119.029 119.600 0.058 0.000 2.106 120 M HA -0.193 4.287 4.480 0.000 0.000 0.259 120 M C 2.513 178.866 176.300 0.088 0.000 1.068 120 M CA 1.726 57.068 55.300 0.070 0.000 1.100 120 M CB -1.662 30.976 32.600 0.064 0.000 1.351 120 M HN 0.534 nan 8.290 nan 0.000 0.404 121 A N -0.415 122.450 122.820 0.075 0.000 1.877 121 A HA -0.154 4.166 4.320 0.000 0.000 0.216 121 A C 2.338 179.961 177.584 0.064 0.000 1.186 121 A CA 2.392 54.472 52.037 0.072 0.000 0.620 121 A CB -1.160 17.868 19.000 0.048 0.000 0.822 121 A HN 0.482 nan 8.150 nan 0.000 0.443 122 T N 0.085 114.672 114.554 0.055 0.000 2.821 122 T HA 0.039 4.389 4.350 0.000 0.000 0.267 122 T C 2.196 176.936 174.700 0.066 0.000 1.046 122 T CA 1.428 63.559 62.100 0.051 0.000 1.139 122 T CB -0.397 68.499 68.868 0.048 0.000 0.871 122 T HN 0.588 nan 8.240 nan 0.000 0.454 123 A N 1.411 124.282 122.820 0.085 0.000 1.933 123 A HA 0.150 4.470 4.320 0.000 0.000 0.218 123 A C 2.624 180.222 177.584 0.024 0.000 1.175 123 A CA 1.807 53.910 52.037 0.110 0.000 0.628 123 A CB -1.055 18.032 19.000 0.143 0.000 0.814 123 A HN 0.499 nan 8.150 nan 0.000 0.444 124 A N 0.049 122.911 122.820 0.070 0.000 1.877 124 A HA 0.115 4.435 4.320 0.000 0.000 0.216 124 A C 2.538 180.162 177.584 0.067 0.000 1.186 124 A CA 2.259 54.393 52.037 0.162 0.000 0.620 124 A CB -1.184 18.018 19.000 0.336 0.000 0.822 124 A HN 1.165 nan 8.150 nan 0.000 0.443 125 A N -0.179 122.658 122.820 0.030 0.000 1.948 125 A HA 0.042 4.362 4.320 0.000 0.000 0.220 125 A C 2.468 180.037 177.584 -0.025 0.000 1.177 125 A CA 2.398 54.427 52.037 -0.012 0.000 0.636 125 A CB -0.991 18.005 19.000 -0.007 0.000 0.815 125 A HN 1.162 nan 8.150 nan 0.000 0.449 126 A N -0.764 122.045 122.820 -0.019 0.000 1.969 126 A HA 0.061 4.381 4.320 0.000 0.000 0.218 126 A C 2.177 179.707 177.584 -0.090 0.000 1.169 126 A CA 1.563 53.606 52.037 0.010 0.000 0.635 126 A CB -0.793 18.301 19.000 0.156 0.000 0.810 126 A HN 0.405 nan 8.150 nan 0.000 0.445 127 V N -0.007 119.691 119.914 -0.361 0.000 2.392 127 V HA -0.271 3.849 4.120 0.000 0.000 0.249 127 V C 2.963 179.064 176.094 0.012 0.000 1.059 127 V CA 1.802 63.820 62.300 -0.469 0.000 1.051 127 V CB -1.174 30.337 31.823 -0.520 0.000 0.658 127 V HN 0.600 nan 8.190 nan 0.000 0.455 128 A N -0.551 122.295 122.820 0.044 0.000 2.125 128 A HA -0.205 4.115 4.320 0.000 0.000 0.219 128 A C 2.169 179.784 177.584 0.051 0.000 1.156 128 A CA 1.568 53.661 52.037 0.094 0.000 0.671 128 A CB -0.393 18.571 19.000 -0.061 0.000 0.794 128 A HN 0.594 nan 8.150 nan 0.000 0.459 129 K N -0.615 119.779 120.400 -0.010 0.000 2.426 129 K HA 0.172 4.492 4.320 0.000 0.000 0.193 129 K C -0.351 176.193 176.600 -0.093 0.000 1.028 129 K CA -0.049 56.197 56.287 -0.067 0.000 1.047 129 K CB 0.415 32.886 32.500 -0.048 0.000 0.821 129 K HN 0.264 nan 8.250 nan 0.000 0.513 130 V N 4.866 124.731 119.914 -0.082 0.000 2.432 130 V HA 0.099 4.219 4.120 0.000 0.000 0.271 130 V C -2.072 173.901 176.094 -0.202 0.000 1.046 130 V CA -1.948 60.211 62.300 -0.236 0.000 0.945 130 V CB 0.611 32.142 31.823 -0.487 0.000 0.992 130 V HN 0.121 nan 8.190 nan 0.000 0.471 131 P HA 0.132 nan 4.420 nan 0.000 0.267 131 P C -0.396 176.887 177.300 -0.029 0.000 1.209 131 P CA 0.243 63.265 63.100 -0.129 0.000 0.763 131 P CB 0.877 32.515 31.700 -0.103 0.000 0.816 132 S N 2.580 118.305 115.700 0.042 0.000 2.667 132 S HA 0.658 5.128 4.470 0.000 0.000 0.292 132 S C -0.527 174.194 174.600 0.202 0.000 1.126 132 S CA -0.767 57.572 58.200 0.232 0.000 0.881 132 S CB 0.812 64.098 63.200 0.144 0.000 1.132 132 S HN 0.118 nan 8.310 nan 0.000 0.492 133 F N 1.339 121.359 119.950 0.116 0.000 2.389 133 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 133 F C 0.597 176.501 175.800 0.173 0.000 1.112 133 F CA -0.899 57.131 58.000 0.049 0.000 1.192 133 F CB 1.224 40.222 39.000 -0.003 0.000 1.185 133 F HN 0.582 nan 8.300 nan 0.000 0.552 134 M N 4.030 123.749 119.600 0.198 0.000 2.080 134 M HA 0.312 4.792 4.480 0.000 0.000 0.350 134 M C -1.702 174.870 176.300 0.454 0.000 1.173 134 M CA -0.499 54.999 55.300 0.330 0.000 1.052 134 M CB 0.571 33.337 32.600 0.278 0.000 1.577 134 M HN 0.515 nan 8.290 nan 0.000 0.455 135 W N 6.091 127.512 121.300 0.202 0.000 2.287 135 W HA 0.330 4.990 4.660 -0.000 0.000 0.313 135 W C -0.622 176.031 176.519 0.225 0.000 1.267 135 W CA -0.372 57.111 57.345 0.229 0.000 1.201 135 W CB 0.311 29.881 29.460 0.183 0.000 1.196 135 W HN 0.548 nan 8.180 nan 0.000 0.536 136 L N 5.150 126.641 121.223 0.448 0.000 2.783 136 L HA 0.091 4.431 4.340 0.000 0.000 0.235 136 L C 1.306 178.442 176.870 0.444 0.000 1.260 136 L CA -0.244 54.820 54.840 0.373 0.000 1.184 136 L CB -0.278 41.958 42.059 0.294 0.000 1.472 136 L HN 0.485 nan 8.230 nan 0.000 0.426 137 D N -0.627 120.032 120.400 0.431 0.000 2.371 137 D HA -0.066 4.574 4.640 0.000 0.000 0.221 137 D C 0.599 176.968 176.300 0.114 0.000 0.986 137 D CA 0.486 54.700 54.000 0.355 0.000 0.899 137 D CB 0.100 41.164 40.800 0.440 0.000 0.902 137 D HN 0.432 nan 8.370 nan 0.000 0.530 138 T N -3.994 110.645 114.554 0.143 0.000 2.853 138 T HA 0.305 4.655 4.350 0.000 0.000 0.311 138 T C 0.496 175.309 174.700 0.188 0.000 1.307 138 T CA -0.901 61.226 62.100 0.046 0.000 1.019 138 T CB 1.388 70.269 68.868 0.022 0.000 1.264 138 T HN -0.115 nan 8.240 nan 0.000 0.497 139 L N 0.847 122.182 121.223 0.186 0.000 2.191 139 L HA 0.082 4.422 4.340 0.000 0.000 0.212 139 L C 1.799 178.771 176.870 0.169 0.000 1.103 139 L CA 1.895 56.915 54.840 0.300 0.000 0.769 139 L CB -0.871 41.375 42.059 0.311 0.000 0.908 139 L HN 0.759 nan 8.230 nan 0.000 0.438 140 D N -0.537 119.933 120.400 0.116 0.000 2.351 140 D HA -0.167 4.473 4.640 0.000 0.000 0.216 140 D C 1.760 178.113 176.300 0.087 0.000 0.968 140 D CA 0.650 54.702 54.000 0.088 0.000 0.899 140 D CB 0.190 41.033 40.800 0.072 0.000 0.907 140 D HN 0.231 nan 8.370 nan 0.000 0.514 141 K N 0.010 120.474 120.400 0.107 0.000 2.400 141 K HA -0.009 4.311 4.320 0.000 0.000 0.194 141 K C 1.887 178.513 176.600 0.043 0.000 1.033 141 K CA 0.371 56.711 56.287 0.089 0.000 1.021 141 K CB -0.170 32.407 32.500 0.128 0.000 0.808 141 K HN 0.156 nan 8.250 nan 0.000 0.505 142 T N -1.744 112.829 114.554 0.032 0.000 2.788 142 T HA -0.053 4.297 4.350 0.000 0.000 0.268 142 T C -1.080 173.589 174.700 -0.052 0.000 1.044 142 T CA 0.593 62.665 62.100 -0.046 0.000 1.139 142 T CB -1.126 67.710 68.868 -0.053 0.000 0.867 142 T HN 0.054 nan 8.240 nan 0.000 0.454 143 P HA 0.086 nan 4.420 nan 0.000 0.218 143 P C 1.732 179.032 177.300 -0.001 0.000 1.149 143 P CA 0.515 63.616 63.100 0.002 0.000 0.817 143 P CB -0.188 31.530 31.700 0.029 0.000 0.785 144 L N -1.452 119.780 121.223 0.014 0.000 2.109 144 L HA -0.103 4.237 4.340 0.000 0.000 0.207 144 L C 2.338 179.210 176.870 0.005 0.000 1.086 144 L CA 1.262 56.126 54.840 0.039 0.000 0.760 144 L CB -0.377 41.716 42.059 0.056 0.000 0.910 144 L HN 0.004 nan 8.230 nan 0.000 0.437 145 M N -0.384 119.159 119.600 -0.095 0.000 2.117 145 M HA -0.261 4.219 4.480 0.000 0.000 0.262 145 M C 1.930 178.053 176.300 -0.295 0.000 1.065 145 M CA 1.856 56.974 55.300 -0.303 0.000 1.114 145 M CB -0.118 32.130 32.600 -0.587 0.000 1.361 145 M HN 0.227 nan 8.290 nan 0.000 0.408 146 E N 0.036 120.105 120.200 -0.219 0.000 2.023 146 E HA -0.314 4.036 4.350 0.000 0.000 0.196 146 E C 2.026 178.501 176.600 -0.207 0.000 1.003 146 E CA 1.854 58.127 56.400 -0.212 0.000 0.809 146 E CB -0.456 29.217 29.700 -0.045 0.000 0.755 146 E HN 0.658 nan 8.360 nan 0.000 0.449 147 Q N 0.366 120.118 119.800 -0.079 0.000 2.152 147 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 147 Q C 1.975 177.941 176.000 -0.056 0.000 0.985 147 Q CA 2.052 57.837 55.803 -0.030 0.000 0.863 147 Q CB -0.019 28.738 28.738 0.032 0.000 0.904 147 Q HN 0.214 nan 8.270 nan 0.000 0.422 148 T N 1.116 115.646 114.554 -0.041 0.000 2.737 148 T HA -0.068 4.282 4.350 0.000 0.000 0.265 148 T C 1.816 176.359 174.700 -0.261 0.000 1.038 148 T CA 1.069 63.159 62.100 -0.017 0.000 1.144 148 T CB -0.142 68.853 68.868 0.212 0.000 0.866 148 T HN 0.249 nan 8.240 nan 0.000 0.434 149 L N 0.766 121.773 121.223 -0.360 0.000 2.131 149 L HA -0.052 4.288 4.340 0.000 0.000 0.210 149 L C 3.004 179.503 176.870 -0.618 0.000 1.092 149 L CA 0.981 55.437 54.840 -0.639 0.000 0.759 149 L CB -0.637 40.731 42.059 -1.151 0.000 0.903 149 L HN 0.246 nan 8.230 nan 0.000 0.435 150 A N 0.018 122.576 122.820 -0.436 0.000 1.877 150 A HA -0.235 4.085 4.320 0.000 0.000 0.216 150 A C 1.909 179.412 177.584 -0.135 0.000 1.186 150 A CA 1.975 53.964 52.037 -0.079 0.000 0.620 150 A CB -0.541 18.470 19.000 0.018 0.000 0.822 150 A HN 0.319 nan 8.150 nan 0.000 0.443 151 D N 0.068 120.338 120.400 -0.218 0.000 2.149 151 D HA -0.141 4.499 4.640 0.000 0.000 0.198 151 D C 1.791 177.743 176.300 -0.581 0.000 0.990 151 D CA 1.269 55.106 54.000 -0.270 0.000 0.839 151 D CB -0.321 40.378 40.800 -0.169 0.000 0.948 151 D HN 0.558 nan 8.370 nan 0.000 0.460 152 I N 0.054 120.140 120.570 -0.806 0.000 2.286 152 I HA -0.188 3.982 4.170 0.000 0.000 0.245 152 I C 2.501 178.435 176.117 -0.304 0.000 1.104 152 I CA 0.580 61.383 61.300 -0.829 0.000 1.397 152 I CB -0.142 37.423 38.000 -0.724 0.000 1.072 152 I HN -0.097 nan 8.210 nan 0.000 0.417 153 R N 0.892 121.297 120.500 -0.158 0.000 2.083 153 R HA -0.175 4.165 4.340 0.000 0.000 0.237 153 R C 2.289 178.582 176.300 -0.013 0.000 1.137 153 R CA 2.346 58.444 56.100 -0.003 0.000 0.951 153 R CB -0.490 29.889 30.300 0.132 0.000 0.851 153 R HN 0.205 nan 8.270 nan 0.000 0.434 154 T N 0.339 114.873 114.554 -0.033 0.000 2.684 154 T HA -0.150 4.200 4.350 0.000 0.000 0.267 154 T C 1.807 176.519 174.700 0.020 0.000 1.036 154 T CA 1.507 63.605 62.100 -0.004 0.000 1.148 154 T CB -0.495 68.371 68.868 -0.004 0.000 0.863 154 T HN 0.495 nan 8.240 nan 0.000 0.436 155 A N 2.310 125.129 122.820 -0.002 0.000 1.940 155 A HA -0.169 4.151 4.320 0.000 0.000 0.219 155 A C 2.172 179.865 177.584 0.181 0.000 1.176 155 A CA 1.556 53.672 52.037 0.131 0.000 0.631 155 A CB -0.573 18.524 19.000 0.162 0.000 0.814 155 A HN 0.404 nan 8.150 nan 0.000 0.446 156 N N -0.187 118.582 118.700 0.114 0.000 2.396 156 N HA -0.054 4.686 4.740 0.000 0.000 0.180 156 N C 1.497 177.039 175.510 0.054 0.000 1.028 156 N CA 0.899 54.002 53.050 0.089 0.000 0.893 156 N CB -0.196 38.323 38.487 0.053 0.000 0.967 156 N HN 0.557 nan 8.380 nan 0.000 0.440 157 K N 0.670 121.099 120.400 0.047 0.000 2.025 157 K HA -0.016 4.304 4.320 0.000 0.000 0.207 157 K C 0.749 177.373 176.600 0.039 0.000 1.049 157 K CA 0.684 56.991 56.287 0.034 0.000 0.933 157 K CB -0.153 32.364 32.500 0.028 0.000 0.714 157 K HN 0.178 nan 8.250 nan 0.000 0.438 158 N N -0.251 118.482 118.700 0.056 0.000 3.052 158 N HA 0.018 4.758 4.740 0.000 0.000 0.302 158 N C 0.100 175.649 175.510 0.065 0.000 1.332 158 N CA 0.070 53.154 53.050 0.057 0.000 1.129 158 N CB 0.368 38.893 38.487 0.062 0.000 1.436 158 N HN 0.381 nan 8.380 nan 0.000 0.536 159 G N -0.108 108.721 108.800 0.048 0.000 2.299 159 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 159 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 159 G C 0.507 175.423 174.900 0.027 0.000 1.027 159 G CA -0.157 44.964 45.100 0.036 0.000 0.619 159 G HN 0.577 nan 8.290 nan 0.000 0.513 160 G N -0.003 108.849 108.800 0.087 0.000 2.594 160 G HA2 0.415 4.375 3.960 0.000 0.000 0.243 160 G HA3 0.415 4.375 3.960 0.000 0.000 0.243 160 G C 0.058 174.917 174.900 -0.069 0.000 1.229 160 G CA 0.673 45.814 45.100 0.068 0.000 0.843 160 G HN 1.072 nan 8.290 nan 0.000 0.578 161 N N -0.459 118.038 118.700 -0.339 0.000 2.673 161 N HA 0.198 4.938 4.740 0.000 0.000 0.265 161 N C -1.508 173.824 175.510 -0.296 0.000 1.709 161 N CA -0.532 52.383 53.050 -0.224 0.000 0.792 161 N CB 0.106 38.484 38.487 -0.181 0.000 1.286 161 N HN 0.397 nan 8.380 nan 0.000 0.506 162 Y N 0.367 120.699 120.300 0.053 0.000 2.403 162 Y HA 0.784 5.334 4.550 0.000 0.000 0.323 162 Y C 0.649 176.543 175.900 -0.010 0.000 1.226 162 Y CA -0.867 57.283 58.100 0.084 0.000 1.235 162 Y CB 1.656 40.280 38.460 0.274 0.000 1.248 162 Y HN 0.279 nan 8.280 nan 0.000 0.489 163 A N 0.547 123.459 122.820 0.153 0.000 2.374 163 A HA 0.772 5.092 4.320 0.000 0.000 0.317 163 A C -0.093 177.454 177.584 -0.062 0.000 1.094 163 A CA -0.393 51.634 52.037 -0.017 0.000 0.765 163 A CB 0.743 19.666 19.000 -0.129 0.000 1.268 163 A HN 0.880 nan 8.150 nan 0.000 0.438 164 G N -0.047 108.676 108.800 -0.129 0.000 2.420 164 G HA2 0.536 4.496 3.960 0.000 0.000 0.284 164 G HA3 0.536 4.496 3.960 0.000 0.000 0.284 164 G C -0.648 173.905 174.900 -0.578 0.000 1.177 164 G CA -0.314 44.618 45.100 -0.280 0.000 0.841 164 G HN 0.703 nan 8.290 nan 0.000 0.527 165 Q N 0.461 119.597 119.800 -1.107 0.000 2.309 165 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 165 Q C -1.565 173.626 176.000 -1.348 0.000 1.023 165 Q CA -0.297 54.741 55.803 -1.275 0.000 0.758 165 Q CB 2.203 29.982 28.738 -1.599 0.000 1.247 165 Q HN 0.477 nan 8.270 nan 0.000 0.455 166 F N 0.201 120.063 119.950 -0.147 0.000 2.613 166 F HA 0.578 5.105 4.527 0.000 0.000 0.314 166 F C -0.331 175.569 175.800 0.167 0.000 1.075 166 F CA -1.108 56.925 58.000 0.054 0.000 0.945 166 F CB 1.517 40.523 39.000 0.009 0.000 1.310 166 F HN 0.097 nan 8.300 nan 0.000 0.467 167 V N 2.559 122.605 119.914 0.220 0.000 2.417 167 V HA 0.451 4.571 4.120 0.000 0.000 0.291 167 V C -0.608 175.557 176.094 0.117 0.000 1.024 167 V CA -0.926 61.338 62.300 -0.061 0.000 0.861 167 V CB 1.657 32.978 31.823 -0.836 0.000 0.985 167 V HN 0.525 nan 8.190 nan 0.000 0.436 168 V N 5.651 125.664 119.914 0.165 0.000 2.368 168 V HA 0.295 4.415 4.120 0.000 0.000 0.266 168 V C -0.653 175.684 176.094 0.406 0.000 1.045 168 V CA -0.271 62.221 62.300 0.319 0.000 0.899 168 V CB 0.384 32.373 31.823 0.277 0.000 1.006 168 V HN 0.823 nan 8.190 nan 0.000 0.470 169 Y N 4.158 124.640 120.300 0.303 0.000 2.520 169 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 169 Y C -0.253 175.733 175.900 0.144 0.000 1.113 169 Y CA -0.957 57.273 58.100 0.218 0.000 1.255 169 Y CB 0.992 39.608 38.460 0.261 0.000 1.099 169 Y HN 0.655 nan 8.280 nan 0.000 0.628 170 D N 2.924 123.289 120.400 -0.058 0.000 2.822 170 D HA 0.189 4.829 4.640 0.000 0.000 0.327 170 D C -0.507 175.806 176.300 0.021 0.000 1.577 170 D CA 0.110 53.946 54.000 -0.272 0.000 0.785 170 D CB 0.224 40.521 40.800 -0.838 0.000 1.199 170 D HN 0.461 nan 8.370 nan 0.000 0.443 171 L N 1.971 123.118 121.223 -0.127 0.000 2.506 171 L HA 0.194 4.534 4.340 0.000 0.000 0.281 171 L C -1.676 175.112 176.870 -0.137 0.000 1.228 171 L CA -0.861 53.733 54.840 -0.410 0.000 0.850 171 L CB 0.242 41.942 42.059 -0.599 0.000 1.110 171 L HN 0.028 nan 8.230 nan 0.000 0.496 172 P HA 0.019 nan 4.420 nan 0.000 0.271 172 P C -0.690 176.682 177.300 0.119 0.000 1.216 172 P CA -0.077 63.074 63.100 0.085 0.000 0.776 172 P CB 0.705 32.447 31.700 0.069 0.000 0.881 173 D N -0.811 119.651 120.400 0.103 0.000 2.699 173 D HA -0.177 4.463 4.640 0.000 0.000 0.239 173 D C 0.407 176.818 176.300 0.185 0.000 1.136 173 D CA 0.906 54.974 54.000 0.114 0.000 0.668 173 D CB -1.178 39.678 40.800 0.094 0.000 1.060 173 D HN 0.454 nan 8.370 nan 0.000 0.429 174 R N 0.873 121.415 120.500 0.069 0.000 2.679 174 R HA 0.088 4.428 4.340 0.000 0.000 0.268 174 R C 0.131 176.478 176.300 0.078 0.000 1.044 174 R CA 0.274 56.376 56.100 0.003 0.000 1.105 174 R CB 0.453 30.639 30.300 -0.189 0.000 0.989 174 R HN 0.162 nan 8.270 nan 0.000 0.447 175 D N 2.012 122.487 120.400 0.126 0.000 2.697 175 D HA -0.189 4.451 4.640 0.000 0.000 0.238 175 D C 1.292 177.661 176.300 0.115 0.000 1.152 175 D CA 0.960 55.033 54.000 0.122 0.000 0.666 175 D CB -1.673 39.160 40.800 0.055 0.000 1.037 175 D HN 0.781 nan 8.370 nan 0.000 0.423 176 c N -0.995 117.722 118.600 0.195 0.000 2.403 176 c HA 0.065 4.635 4.570 0.000 0.000 0.282 176 c C 2.516 176.634 174.090 0.047 0.000 1.297 176 c CA 1.022 57.409 56.329 0.096 0.000 1.785 176 c CB -0.855 41.664 42.510 0.016 0.000 1.963 176 c HN 0.619 nan 8.230 nan 0.000 0.507 177 A N 0.683 123.535 122.820 0.053 0.000 2.195 177 A HA 0.644 4.964 4.320 0.000 0.000 0.210 177 A C 1.436 179.011 177.584 -0.015 0.000 1.165 177 A CA 0.713 52.760 52.037 0.017 0.000 0.806 177 A CB -0.654 18.358 19.000 0.020 0.000 0.847 177 A HN 0.927 nan 8.150 nan 0.000 0.482 178 A N -0.476 122.323 122.820 -0.035 0.000 2.332 178 A HA 0.544 4.864 4.320 0.000 0.000 0.258 178 A C 0.990 178.597 177.584 0.039 0.000 1.087 178 A CA -0.370 51.639 52.037 -0.046 0.000 0.802 178 A CB 0.121 19.059 19.000 -0.104 0.000 1.042 178 A HN 0.374 nan 8.150 nan 0.000 0.489 179 L N 0.189 121.474 121.223 0.103 0.000 2.313 179 L HA 0.182 4.522 4.340 0.000 0.000 0.214 179 L C 1.072 177.979 176.870 0.062 0.000 1.119 179 L CA 1.153 56.051 54.840 0.097 0.000 0.809 179 L CB -0.472 41.659 42.059 0.121 0.000 0.933 179 L HN 0.776 nan 8.230 nan 0.000 0.449 180 A N -1.201 121.658 122.820 0.064 0.000 2.547 180 A HA 0.657 4.977 4.320 0.000 0.000 0.297 180 A C -0.933 176.681 177.584 0.050 0.000 1.056 180 A CA -0.336 51.735 52.037 0.055 0.000 0.688 180 A CB 1.902 20.937 19.000 0.058 0.000 1.282 180 A HN -0.120 nan 8.150 nan 0.000 0.400 181 S N 0.246 115.970 115.700 0.041 0.000 2.564 181 S HA 0.527 4.997 4.470 0.000 0.000 0.274 181 S C -0.405 174.208 174.600 0.022 0.000 1.124 181 S CA -0.646 57.572 58.200 0.031 0.000 0.869 181 S CB 1.233 64.443 63.200 0.017 0.000 1.105 181 S HN 0.622 nan 8.310 nan 0.000 0.472 182 N N 1.688 120.397 118.700 0.015 0.000 2.236 182 N HA 0.153 4.893 4.740 0.000 0.000 0.196 182 N C 0.743 176.217 175.510 -0.060 0.000 1.114 182 N CA 0.093 53.142 53.050 -0.001 0.000 0.859 182 N CB 0.434 38.939 38.487 0.031 0.000 0.982 182 N HN 0.744 nan 8.380 nan 0.000 0.493 183 G N 1.839 110.585 108.800 -0.091 0.000 2.178 183 G HA2 -0.117 3.843 3.960 0.000 0.000 0.244 183 G HA3 -0.117 3.843 3.960 0.000 0.000 0.244 183 G C 1.047 175.849 174.900 -0.163 0.000 1.213 183 G CA -0.069 44.937 45.100 -0.157 0.000 0.912 183 G HN 0.405 nan 8.290 nan 0.000 0.474 184 E N 1.487 121.506 120.200 -0.300 0.000 2.371 184 E HA -0.012 4.338 4.350 0.000 0.000 0.194 184 E C -0.516 175.853 176.600 -0.386 0.000 1.012 184 E CA 0.264 56.431 56.400 -0.388 0.000 0.860 184 E CB 0.089 29.443 29.700 -0.577 0.000 0.811 184 E HN 0.507 nan 8.360 nan 0.000 0.502 185 Y N 1.032 121.310 120.300 -0.037 0.000 2.387 185 Y HA 0.469 5.019 4.550 0.000 0.000 0.336 185 Y C -0.072 175.823 175.900 -0.009 0.000 1.067 185 Y CA -1.579 56.512 58.100 -0.015 0.000 1.114 185 Y CB 2.091 40.548 38.460 -0.005 0.000 1.208 185 Y HN -0.142 nan 8.280 nan 0.000 0.458 186 S N 2.665 118.475 115.700 0.183 0.000 2.502 186 S HA 0.469 4.939 4.470 0.000 0.000 0.304 186 S C 0.908 175.554 174.600 0.076 0.000 1.097 186 S CA -0.621 57.638 58.200 0.098 0.000 1.045 186 S CB 0.423 63.663 63.200 0.067 0.000 1.019 186 S HN 0.695 nan 8.310 nan 0.000 0.481 187 I N 3.786 124.388 120.570 0.053 0.000 2.163 187 I HA -0.174 3.996 4.170 0.000 0.000 0.243 187 I C 2.606 178.734 176.117 0.018 0.000 1.085 187 I CA 1.662 62.980 61.300 0.029 0.000 1.347 187 I CB -0.455 37.554 38.000 0.015 0.000 1.044 187 I HN 0.788 nan 8.210 nan 0.000 0.408 188 A N -0.557 122.274 122.820 0.018 0.000 2.172 188 A HA -0.200 4.120 4.320 0.000 0.000 0.216 188 A C 1.181 178.775 177.584 0.017 0.000 1.154 188 A CA 1.455 53.499 52.037 0.012 0.000 0.701 188 A CB -0.404 18.603 19.000 0.011 0.000 0.789 188 A HN 0.418 nan 8.150 nan 0.000 0.465 189 D N -1.366 119.051 120.400 0.029 0.000 3.018 189 D HA 0.400 5.040 4.640 0.000 0.000 0.331 189 D C 0.911 177.230 176.300 0.032 0.000 1.334 189 D CA 0.361 54.381 54.000 0.033 0.000 0.900 189 D CB -0.632 40.195 40.800 0.046 0.000 1.059 189 D HN 0.377 nan 8.370 nan 0.000 0.498 190 G N 0.491 109.297 108.800 0.011 0.000 2.203 190 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 190 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 190 G C 1.229 176.112 174.900 -0.029 0.000 1.012 190 G CA 0.414 45.507 45.100 -0.011 0.000 0.749 190 G HN 0.594 nan 8.290 nan 0.000 0.512 191 G N -0.464 108.336 108.800 0.001 0.000 2.440 191 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 191 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 191 G C 1.785 176.652 174.900 -0.054 0.000 1.154 191 G CA 1.867 46.969 45.100 0.002 0.000 0.767 191 G HN 0.886 nan 8.290 nan 0.000 0.552 192 V N 1.430 121.323 119.914 -0.036 0.000 2.343 192 V HA -0.107 4.013 4.120 0.000 0.000 0.247 192 V C 3.306 179.354 176.094 -0.077 0.000 1.051 192 V CA 1.975 64.253 62.300 -0.036 0.000 1.036 192 V CB -0.759 31.043 31.823 -0.036 0.000 0.654 192 V HN 0.481 nan 8.190 nan 0.000 0.451 193 A N -0.392 122.365 122.820 -0.105 0.000 1.930 193 A HA -0.218 4.102 4.320 0.000 0.000 0.217 193 A C 2.283 179.759 177.584 -0.180 0.000 1.175 193 A CA 1.844 53.800 52.037 -0.135 0.000 0.627 193 A CB -0.373 18.567 19.000 -0.100 0.000 0.815 193 A HN 0.544 nan 8.150 nan 0.000 0.443 194 K N -1.935 118.308 120.400 -0.261 0.000 2.103 194 K HA -0.093 4.227 4.320 0.000 0.000 0.204 194 K C 1.905 178.186 176.600 -0.533 0.000 1.052 194 K CA 1.392 57.383 56.287 -0.494 0.000 0.945 194 K CB -0.307 31.681 32.500 -0.853 0.000 0.722 194 K HN 0.585 nan 8.250 nan 0.000 0.443 195 Y N 2.275 122.288 120.300 -0.478 0.000 2.181 195 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 195 Y C 1.675 177.576 175.900 0.002 0.000 1.146 195 Y CA 1.577 59.563 58.100 -0.190 0.000 1.164 195 Y CB 0.133 38.541 38.460 -0.087 0.000 0.982 195 Y HN -0.111 nan 8.280 nan 0.000 0.515 196 K N -0.231 120.116 120.400 -0.088 0.000 2.147 196 K HA -0.224 4.096 4.320 0.000 0.000 0.205 196 K C 1.884 178.450 176.600 -0.057 0.000 1.049 196 K CA 1.489 57.630 56.287 -0.243 0.000 0.936 196 K CB -0.314 31.790 32.500 -0.659 0.000 0.722 196 K HN 0.321 nan 8.250 nan 0.000 0.446 197 N N 0.610 119.258 118.700 -0.085 0.000 2.188 197 N HA -0.210 4.530 4.740 0.000 0.000 0.184 197 N C 1.737 177.248 175.510 0.002 0.000 1.018 197 N CA 0.962 53.994 53.050 -0.030 0.000 0.858 197 N CB -0.199 38.259 38.487 -0.047 0.000 0.989 197 N HN 0.224 nan 8.380 nan 0.000 0.426 198 Y N 0.764 120.968 120.300 -0.161 0.000 2.128 198 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 198 Y C 1.852 177.654 175.900 -0.163 0.000 1.154 198 Y CA 1.552 59.569 58.100 -0.139 0.000 1.149 198 Y CB -0.300 38.053 38.460 -0.179 0.000 0.976 198 Y HN 0.068 nan 8.280 nan 0.000 0.505 199 I N 0.685 121.106 120.570 -0.247 0.000 2.252 199 I HA -0.262 3.908 4.170 0.000 0.000 0.245 199 I C 1.891 177.919 176.117 -0.147 0.000 1.102 199 I CA 1.522 62.672 61.300 -0.251 0.000 1.385 199 I CB -1.356 36.648 38.000 0.005 0.000 1.064 199 I HN 0.300 nan 8.210 nan 0.000 0.414 200 D N 0.642 121.033 120.400 -0.015 0.000 2.123 200 D HA -0.146 4.494 4.640 0.000 0.000 0.196 200 D C 2.137 178.390 176.300 -0.078 0.000 0.992 200 D CA 1.618 55.609 54.000 -0.015 0.000 0.833 200 D CB -0.281 40.544 40.800 0.042 0.000 0.954 200 D HN 0.283 nan 8.370 nan 0.000 0.455 201 T N 1.092 115.582 114.554 -0.107 0.000 2.746 201 T HA -0.062 4.288 4.350 0.000 0.000 0.267 201 T C 2.243 176.842 174.700 -0.169 0.000 1.039 201 T CA 0.555 62.585 62.100 -0.116 0.000 1.142 201 T CB -0.108 68.700 68.868 -0.100 0.000 0.866 201 T HN 0.179 nan 8.240 nan 0.000 0.444 202 I N 0.619 121.028 120.570 -0.268 0.000 2.252 202 I HA -0.116 4.054 4.170 0.000 0.000 0.245 202 I C 2.848 178.855 176.117 -0.183 0.000 1.102 202 I CA 1.035 62.169 61.300 -0.277 0.000 1.385 202 I CB -0.386 37.388 38.000 -0.377 0.000 1.064 202 I HN 0.130 nan 8.210 nan 0.000 0.414 203 R N 0.872 121.277 120.500 -0.158 0.000 2.083 203 R HA -0.219 4.121 4.340 0.000 0.000 0.237 203 R C 2.323 178.573 176.300 -0.083 0.000 1.137 203 R CA 1.575 57.606 56.100 -0.115 0.000 0.951 203 R CB -0.138 30.093 30.300 -0.116 0.000 0.851 203 R HN 0.343 nan 8.270 nan 0.000 0.434 204 Q N 0.389 120.143 119.800 -0.077 0.000 2.135 204 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 204 Q C 2.209 178.187 176.000 -0.037 0.000 0.981 204 Q CA 1.465 57.236 55.803 -0.053 0.000 0.856 204 Q CB -0.136 28.574 28.738 -0.046 0.000 0.902 204 Q HN 0.510 nan 8.270 nan 0.000 0.425 205 I N -0.262 120.282 120.570 -0.044 0.000 2.286 205 I HA -0.206 3.964 4.170 0.000 0.000 0.245 205 I C 2.208 178.358 176.117 0.055 0.000 1.104 205 I CA 0.662 61.967 61.300 0.008 0.000 1.397 205 I CB -0.207 37.747 38.000 -0.076 0.000 1.072 205 I HN -0.050 nan 8.210 nan 0.000 0.417 206 V N 0.387 120.290 119.914 -0.018 0.000 2.626 206 V HA -0.183 3.937 4.120 0.000 0.000 0.252 206 V C 2.355 178.461 176.094 0.020 0.000 1.067 206 V CA 1.144 63.448 62.300 0.006 0.000 1.081 206 V CB -0.201 31.603 31.823 -0.031 0.000 0.686 206 V HN 0.241 nan 8.190 nan 0.000 0.468 207 V N 0.125 120.032 119.914 -0.011 0.000 2.379 207 V HA -0.193 3.927 4.120 0.000 0.000 0.245 207 V C 2.568 178.636 176.094 -0.044 0.000 1.044 207 V CA 2.059 64.342 62.300 -0.028 0.000 1.036 207 V CB -0.441 31.356 31.823 -0.043 0.000 0.664 207 V HN 0.622 nan 8.190 nan 0.000 0.453 208 E N 0.567 120.735 120.200 -0.053 0.000 2.051 208 E HA -0.209 4.141 4.350 0.000 0.000 0.192 208 E C 1.002 177.432 176.600 -0.283 0.000 0.991 208 E CA 1.573 57.869 56.400 -0.172 0.000 0.799 208 E CB -0.352 29.234 29.700 -0.189 0.000 0.748 208 E HN 0.693 nan 8.360 nan 0.000 0.449 209 Y N 1.067 121.333 120.300 -0.056 0.000 2.928 209 Y HA 0.185 4.735 4.550 -0.000 0.000 0.390 209 Y C 1.433 177.309 175.900 -0.040 0.000 1.101 209 Y CA 0.235 58.304 58.100 -0.051 0.000 1.777 209 Y CB -0.086 38.339 38.460 -0.060 0.000 1.720 209 Y HN 0.117 nan 8.280 nan 0.000 0.484 210 S N -1.717 113.998 115.700 0.025 0.000 2.507 210 S HA -0.169 4.301 4.470 0.000 0.000 0.235 210 S C 1.348 175.964 174.600 0.025 0.000 0.988 210 S CA 1.070 59.281 58.200 0.019 0.000 0.944 210 S CB -0.130 63.060 63.200 -0.015 0.000 0.762 210 S HN 0.655 nan 8.310 nan 0.000 0.526 211 D N 1.005 121.422 120.400 0.028 0.000 2.340 211 D HA 0.105 4.745 4.640 0.000 0.000 0.220 211 D C 0.353 176.680 176.300 0.046 0.000 1.039 211 D CA -0.053 53.962 54.000 0.026 0.000 0.866 211 D CB -0.146 40.659 40.800 0.009 0.000 0.913 211 D HN 0.470 nan 8.370 nan 0.000 0.523 212 I N 0.718 121.330 120.570 0.070 0.000 2.436 212 I HA 0.259 4.429 4.170 0.000 0.000 0.289 212 I C 0.145 176.280 176.117 0.031 0.000 1.010 212 I CA -1.206 60.123 61.300 0.049 0.000 1.098 212 I CB 2.042 40.076 38.000 0.056 0.000 1.266 212 I HN -0.332 nan 8.210 nan 0.000 0.434 213 R N 3.502 124.001 120.500 -0.002 0.000 2.522 213 R HA 0.237 4.577 4.340 0.000 0.000 0.284 213 R C -0.803 175.462 176.300 -0.058 0.000 1.032 213 R CA 0.580 56.657 56.100 -0.038 0.000 1.049 213 R CB 0.488 30.726 30.300 -0.104 0.000 0.956 213 R HN 0.568 nan 8.270 nan 0.000 0.422 214 T N 6.226 120.758 114.554 -0.037 0.000 2.815 214 T HA 0.336 4.686 4.350 0.000 0.000 0.289 214 T C -0.569 174.111 174.700 -0.033 0.000 1.000 214 T CA -0.643 61.459 62.100 0.005 0.000 0.958 214 T CB 0.621 69.547 68.868 0.096 0.000 0.944 214 T HN 0.359 nan 8.240 nan 0.000 0.442 215 L N 4.596 125.754 121.223 -0.108 0.000 2.264 215 L HA 0.601 4.941 4.340 0.000 0.000 0.289 215 L C -0.461 176.492 176.870 0.138 0.000 1.044 215 L CA -0.739 54.066 54.840 -0.058 0.000 0.807 215 L CB 0.657 42.549 42.059 -0.279 0.000 1.192 215 L HN 0.374 nan 8.230 nan 0.000 0.425 216 L N 3.995 125.383 121.223 0.275 0.000 2.362 216 L HA 0.624 4.964 4.340 0.000 0.000 0.271 216 L C -0.548 176.531 176.870 0.349 0.000 1.002 216 L CA -0.941 54.090 54.840 0.319 0.000 0.818 216 L CB 2.579 44.767 42.059 0.216 0.000 1.298 216 L HN 0.227 nan 8.230 nan 0.000 0.420 217 V N 4.110 124.176 119.914 0.252 0.000 2.370 217 V HA 0.362 4.482 4.120 0.000 0.000 0.283 217 V C 0.073 176.204 176.094 0.062 0.000 1.023 217 V CA -0.482 61.868 62.300 0.083 0.000 0.857 217 V CB 1.788 33.491 31.823 -0.199 0.000 0.985 217 V HN 0.399 nan 8.190 nan 0.000 0.443 218 I N 4.804 125.432 120.570 0.096 0.000 2.312 218 I HA 0.326 4.496 4.170 0.000 0.000 0.291 218 I C 0.613 176.789 176.117 0.097 0.000 1.031 218 I CA -0.433 60.938 61.300 0.118 0.000 1.293 218 I CB 0.692 38.776 38.000 0.139 0.000 1.403 218 I HN 0.673 nan 8.210 nan 0.000 0.484 219 E N 4.582 124.865 120.200 0.139 0.000 2.359 219 E HA -0.194 4.156 4.350 0.000 0.000 0.157 219 E C -2.320 174.352 176.600 0.119 0.000 1.718 219 E CA 0.109 56.609 56.400 0.166 0.000 0.620 219 E CB -1.092 28.663 29.700 0.091 0.000 1.057 219 E HN 0.400 nan 8.360 nan 0.000 0.322 220 P HA 0.041 nan 4.420 nan 0.000 0.272 220 P C 0.290 177.692 177.300 0.170 0.000 1.223 220 P CA 0.100 63.224 63.100 0.039 0.000 0.784 220 P CB 0.469 32.108 31.700 -0.101 0.000 0.923 221 D N -0.252 120.249 120.400 0.170 0.000 2.772 221 D HA -0.162 4.478 4.640 0.000 0.000 0.233 221 D C 0.422 176.841 176.300 0.199 0.000 1.143 221 D CA 1.471 55.619 54.000 0.247 0.000 0.700 221 D CB -1.222 39.727 40.800 0.249 0.000 1.076 221 D HN 0.337 nan 8.370 nan 0.000 0.430 222 S N -1.736 114.021 115.700 0.096 0.000 3.627 222 S HA 0.225 4.695 4.470 0.000 0.000 0.190 222 S C 2.000 176.690 174.600 0.150 0.000 0.880 222 S CA 0.075 58.285 58.200 0.018 0.000 0.894 222 S CB -0.507 62.526 63.200 -0.279 0.000 1.095 222 S HN 0.165 nan 8.310 nan 0.000 0.655 223 L N 2.181 123.458 121.223 0.090 0.000 2.127 223 L HA 0.009 4.349 4.340 0.000 0.000 0.211 223 L C 3.102 179.943 176.870 -0.047 0.000 1.089 223 L CA 1.312 56.208 54.840 0.093 0.000 0.757 223 L CB -0.825 41.348 42.059 0.190 0.000 0.899 223 L HN 0.610 nan 8.230 nan 0.000 0.434 224 A N 0.136 122.834 122.820 -0.203 0.000 1.972 224 A HA -0.197 4.123 4.320 0.000 0.000 0.219 224 A C 2.028 179.396 177.584 -0.360 0.000 1.169 224 A CA 1.607 53.250 52.037 -0.658 0.000 0.635 224 A CB -0.478 17.491 19.000 -1.719 0.000 0.810 224 A HN 0.457 nan 8.150 nan 0.000 0.446 225 N N 0.147 118.869 118.700 0.036 0.000 2.309 225 N HA -0.051 4.689 4.740 0.000 0.000 0.182 225 N C 1.496 177.080 175.510 0.124 0.000 1.018 225 N CA 1.117 54.331 53.050 0.273 0.000 0.876 225 N CB -0.300 38.371 38.487 0.307 0.000 0.972 225 N HN 0.533 nan 8.380 nan 0.000 0.434 226 L N 0.315 121.569 121.223 0.052 0.000 2.376 226 L HA 0.001 4.341 4.340 0.000 0.000 0.219 226 L C 1.935 178.783 176.870 -0.037 0.000 1.133 226 L CA 0.297 55.135 54.840 -0.003 0.000 0.816 226 L CB -0.070 41.984 42.059 -0.008 0.000 0.933 226 L HN -0.063 nan 8.230 nan 0.000 0.449 227 V N -0.661 119.217 119.914 -0.059 0.000 2.725 227 V HA -0.108 4.012 4.120 0.000 0.000 0.247 227 V C 2.197 178.299 176.094 0.013 0.000 1.058 227 V CA 2.052 64.310 62.300 -0.071 0.000 1.080 227 V CB 0.004 31.737 31.823 -0.149 0.000 0.713 227 V HN 0.650 nan 8.190 nan 0.000 0.465 228 T N -4.948 109.667 114.554 0.101 0.000 2.986 228 T HA 0.158 4.508 4.350 0.000 0.000 0.264 228 T C 0.886 175.655 174.700 0.115 0.000 0.964 228 T CA -0.061 62.122 62.100 0.138 0.000 0.895 228 T CB 0.008 69.038 68.868 0.269 0.000 1.163 228 T HN 0.279 nan 8.240 nan 0.000 0.517 229 N N 0.956 119.731 118.700 0.126 0.000 2.275 229 N HA 0.392 5.132 4.740 0.000 0.000 0.236 229 N C 1.074 176.603 175.510 0.031 0.000 1.154 229 N CA -0.071 53.028 53.050 0.081 0.000 0.866 229 N CB 0.485 39.042 38.487 0.116 0.000 1.093 229 N HN 0.363 nan 8.380 nan 0.000 0.515 230 L N -0.266 120.965 121.223 0.013 0.000 2.450 230 L HA -0.007 4.333 4.340 0.000 0.000 0.224 230 L C 2.078 178.938 176.870 -0.016 0.000 1.149 230 L CA 0.727 55.557 54.840 -0.016 0.000 0.816 230 L CB -0.263 41.782 42.059 -0.023 0.000 0.932 230 L HN 0.195 nan 8.230 nan 0.000 0.449 231 G N -1.015 107.782 108.800 -0.005 0.000 2.598 231 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 231 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 231 G C 0.662 175.558 174.900 -0.007 0.000 1.131 231 G CA 0.140 45.236 45.100 -0.007 0.000 0.785 231 G HN 0.222 nan 8.290 nan 0.000 0.539 232 T N 2.077 116.628 114.554 -0.006 0.000 2.733 232 T HA 0.344 4.694 4.350 0.000 0.000 0.294 232 T C -1.487 173.200 174.700 -0.021 0.000 0.956 232 T CA -1.052 61.044 62.100 -0.007 0.000 0.987 232 T CB 2.144 71.013 68.868 0.002 0.000 0.920 232 T HN -0.116 nan 8.240 nan 0.000 0.470 233 P HA -0.181 nan 4.420 nan 0.000 0.216 233 P C 1.544 178.818 177.300 -0.044 0.000 1.154 233 P CA 1.021 64.104 63.100 -0.029 0.000 0.865 233 P CB 0.265 31.953 31.700 -0.018 0.000 0.789 234 K N -0.922 119.456 120.400 -0.037 0.000 2.152 234 K HA -0.160 4.160 4.320 0.000 0.000 0.206 234 K C 1.734 178.271 176.600 -0.105 0.000 1.048 234 K CA 1.545 57.801 56.287 -0.052 0.000 0.933 234 K CB -0.506 31.979 32.500 -0.024 0.000 0.721 234 K HN 0.147 nan 8.250 nan 0.000 0.447 235 c N -0.093 118.446 118.600 -0.100 0.000 2.486 235 c HA 0.089 4.659 4.570 0.000 0.000 0.279 235 c C 2.818 176.793 174.090 -0.192 0.000 1.302 235 c CA 0.627 56.855 56.329 -0.169 0.000 1.720 235 c CB -0.664 41.800 42.510 -0.076 0.000 2.030 235 c HN 0.638 nan 8.230 nan 0.000 0.490 236 A N 1.378 124.129 122.820 -0.114 0.000 1.883 236 A HA -0.234 4.086 4.320 0.000 0.000 0.217 236 A C 1.818 179.334 177.584 -0.114 0.000 1.186 236 A CA 2.019 53.998 52.037 -0.098 0.000 0.624 236 A CB -0.936 18.027 19.000 -0.061 0.000 0.822 236 A HN 0.795 nan 8.150 nan 0.000 0.444 237 N N -0.319 118.316 118.700 -0.108 0.000 2.381 237 N HA 0.033 4.773 4.740 0.000 0.000 0.182 237 N C 1.381 176.809 175.510 -0.138 0.000 1.025 237 N CA 0.653 53.644 53.050 -0.098 0.000 0.888 237 N CB -0.107 38.338 38.487 -0.071 0.000 0.965 237 N HN 0.515 nan 8.380 nan 0.000 0.438 238 A N 0.358 123.036 122.820 -0.237 0.000 2.348 238 A HA 0.033 4.353 4.320 0.000 0.000 0.224 238 A C 1.900 179.217 177.584 -0.445 0.000 1.227 238 A CA -0.193 51.632 52.037 -0.355 0.000 0.885 238 A CB 0.031 18.704 19.000 -0.545 0.000 0.933 238 A HN 0.199 nan 8.150 nan 0.000 0.506 239 Q N 0.382 119.992 119.800 -0.317 0.000 2.045 239 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 239 Q C 2.034 177.988 176.000 -0.076 0.000 0.991 239 Q CA 2.359 58.041 55.803 -0.202 0.000 0.851 239 Q CB -0.168 28.497 28.738 -0.122 0.000 0.911 239 Q HN 0.581 nan 8.270 nan 0.000 0.418 240 S N 0.427 116.091 115.700 -0.061 0.000 2.359 240 S HA -0.224 4.246 4.470 0.000 0.000 0.224 240 S C 1.976 176.582 174.600 0.011 0.000 1.035 240 S CA 1.166 59.354 58.200 -0.019 0.000 1.018 240 S CB -0.533 62.653 63.200 -0.025 0.000 0.876 240 S HN 0.599 nan 8.310 nan 0.000 0.448 241 A N 0.832 123.656 122.820 0.006 0.000 1.877 241 A HA -0.110 4.210 4.320 0.000 0.000 0.216 241 A C 1.958 179.617 177.584 0.124 0.000 1.186 241 A CA 1.494 53.558 52.037 0.044 0.000 0.620 241 A CB -0.991 18.034 19.000 0.041 0.000 0.822 241 A HN 0.479 nan 8.150 nan 0.000 0.443 242 Y N 0.178 120.432 120.300 -0.078 0.000 2.097 242 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 242 Y C 2.316 178.186 175.900 -0.051 0.000 1.152 242 Y CA 1.177 59.226 58.100 -0.085 0.000 1.136 242 Y CB -0.963 37.467 38.460 -0.051 0.000 0.975 242 Y HN 0.204 nan 8.280 nan 0.000 0.498 243 L N -0.496 120.819 121.223 0.153 0.000 2.046 243 L HA -0.207 4.133 4.340 0.000 0.000 0.208 243 L C 2.458 179.373 176.870 0.074 0.000 1.077 243 L CA 1.733 56.627 54.840 0.090 0.000 0.747 243 L CB -0.565 41.529 42.059 0.057 0.000 0.896 243 L HN 0.232 nan 8.230 nan 0.000 0.432 244 E N -0.221 120.017 120.200 0.064 0.000 2.047 244 E HA -0.219 4.131 4.350 0.000 0.000 0.191 244 E C 2.359 179.023 176.600 0.106 0.000 0.987 244 E CA 1.643 58.083 56.400 0.066 0.000 0.799 244 E CB 0.035 29.757 29.700 0.037 0.000 0.752 244 E HN 0.526 nan 8.360 nan 0.000 0.449 245 C N 0.438 119.778 119.300 0.067 0.000 2.446 245 C HA -0.065 4.395 4.460 0.000 0.000 0.277 245 C C 2.576 177.702 174.990 0.227 0.000 1.275 245 C CA 0.347 59.428 59.018 0.104 0.000 1.727 245 C CB -0.797 26.746 27.740 -0.328 0.000 2.010 245 C HN 0.492 nan 8.230 nan 0.000 0.486 246 I N 1.625 122.256 120.570 0.102 0.000 2.361 246 I HA -0.194 3.976 4.170 0.000 0.000 0.251 246 I C 2.587 178.796 176.117 0.154 0.000 1.133 246 I CA 1.365 62.748 61.300 0.139 0.000 1.413 246 I CB -0.689 37.363 38.000 0.086 0.000 1.073 246 I HN 0.530 nan 8.210 nan 0.000 0.424 247 N N 0.833 119.616 118.700 0.138 0.000 2.188 247 N HA -0.263 4.477 4.740 0.000 0.000 0.184 247 N C 2.102 177.692 175.510 0.132 0.000 1.018 247 N CA 1.436 54.547 53.050 0.102 0.000 0.858 247 N CB -0.141 38.395 38.487 0.082 0.000 0.989 247 N HN 0.317 nan 8.380 nan 0.000 0.426 248 Y N 1.523 121.873 120.300 0.083 0.000 2.145 248 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 248 Y C 2.536 178.485 175.900 0.082 0.000 1.145 248 Y CA 1.917 60.066 58.100 0.083 0.000 1.148 248 Y CB -0.668 37.868 38.460 0.126 0.000 0.981 248 Y HN 0.177 nan 8.280 nan 0.000 0.507 249 A N -0.753 122.209 122.820 0.237 0.000 1.877 249 A HA -0.174 4.146 4.320 0.000 0.000 0.216 249 A C 2.314 179.906 177.584 0.013 0.000 1.186 249 A CA 2.139 54.253 52.037 0.128 0.000 0.620 249 A CB -1.349 17.823 19.000 0.288 0.000 0.822 249 A HN 0.304 nan 8.150 nan 0.000 0.443 250 V N 0.706 120.641 119.914 0.036 0.000 2.594 250 V HA -0.211 3.909 4.120 0.000 0.000 0.253 250 V C 2.860 178.911 176.094 -0.071 0.000 1.069 250 V CA 2.332 64.628 62.300 -0.007 0.000 1.082 250 V CB -1.224 30.599 31.823 0.000 0.000 0.680 250 V HN 0.885 nan 8.190 nan 0.000 0.469 251 T N -3.408 111.080 114.554 -0.110 0.000 2.939 251 T HA -0.098 4.252 4.350 0.000 0.000 0.254 251 T C 1.801 176.386 174.700 -0.192 0.000 1.041 251 T CA 0.423 62.433 62.100 -0.149 0.000 1.142 251 T CB -0.187 68.592 68.868 -0.148 0.000 0.874 251 T HN 0.305 nan 8.240 nan 0.000 0.452 252 Q N 1.028 120.652 119.800 -0.292 0.000 2.224 252 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 252 Q C 2.092 177.980 176.000 -0.186 0.000 0.970 252 Q CA 0.802 56.416 55.803 -0.315 0.000 0.865 252 Q CB -0.322 28.094 28.738 -0.537 0.000 0.922 252 Q HN 0.551 nan 8.270 nan 0.000 0.445 253 L N 0.755 121.896 121.223 -0.136 0.000 2.628 253 L HA 0.114 4.454 4.340 0.000 0.000 0.229 253 L C 0.671 177.510 176.870 -0.053 0.000 1.137 253 L CA -0.329 54.462 54.840 -0.081 0.000 0.909 253 L CB -0.105 41.925 42.059 -0.048 0.000 1.137 253 L HN -0.001 nan 8.230 nan 0.000 0.470 254 N N 1.984 120.641 118.700 -0.072 0.000 2.671 254 N HA 0.211 4.951 4.740 0.000 0.000 0.274 254 N C -0.889 174.590 175.510 -0.051 0.000 1.188 254 N CA 0.396 53.411 53.050 -0.058 0.000 1.065 254 N CB -0.197 38.239 38.487 -0.084 0.000 1.415 254 N HN 0.200 nan 8.380 nan 0.000 0.511 255 L N 2.945 124.153 121.223 -0.024 0.000 2.323 255 L HA 0.498 4.838 4.340 0.000 0.000 0.265 255 L C -1.312 175.560 176.870 0.004 0.000 1.012 255 L CA -2.304 52.524 54.840 -0.020 0.000 0.820 255 L CB 2.004 44.053 42.059 -0.018 0.000 1.334 255 L HN 0.155 nan 8.230 nan 0.000 0.427 256 P HA -0.151 nan 4.420 nan 0.000 0.217 256 P C 0.548 177.884 177.300 0.059 0.000 1.148 256 P CA 1.210 64.300 63.100 -0.015 0.000 0.828 256 P CB 0.035 31.718 31.700 -0.029 0.000 0.783 257 N N -1.409 117.341 118.700 0.083 0.000 2.270 257 N HA 0.030 4.770 4.740 0.000 0.000 0.198 257 N C -0.285 175.310 175.510 0.140 0.000 1.117 257 N CA 0.157 53.282 53.050 0.126 0.000 0.845 257 N CB -0.039 38.489 38.487 0.069 0.000 0.980 257 N HN -0.007 nan 8.380 nan 0.000 0.486 258 V N 0.585 120.598 119.914 0.165 0.000 2.667 258 V HA 0.786 4.906 4.120 0.000 0.000 0.308 258 V C -0.313 175.892 176.094 0.186 0.000 1.048 258 V CA -1.066 61.309 62.300 0.124 0.000 0.928 258 V CB 1.527 33.392 31.823 0.071 0.000 1.004 258 V HN 0.363 nan 8.190 nan 0.000 0.444 259 A N 5.520 128.381 122.820 0.068 0.000 2.357 259 A HA 0.870 5.190 4.320 0.000 0.000 0.295 259 A C -0.795 176.829 177.584 0.066 0.000 1.121 259 A CA -0.518 51.544 52.037 0.041 0.000 0.742 259 A CB 1.094 20.000 19.000 -0.156 0.000 1.181 259 A HN 0.777 nan 8.150 nan 0.000 0.454 260 M N 1.669 121.267 119.600 -0.002 0.000 2.508 260 M HA 0.539 5.019 4.480 0.000 0.000 0.327 260 M C -1.630 174.614 176.300 -0.093 0.000 1.160 260 M CA -0.327 55.011 55.300 0.063 0.000 0.980 260 M CB 1.878 34.521 32.600 0.071 0.000 1.693 260 M HN 0.664 nan 8.290 nan 0.000 0.452 261 Y N 2.120 122.487 120.300 0.110 0.000 2.327 261 Y HA 0.433 4.983 4.550 0.000 0.000 0.325 261 Y C -0.550 175.367 175.900 0.028 0.000 0.999 261 Y CA -0.603 57.536 58.100 0.065 0.000 1.195 261 Y CB 1.223 39.710 38.460 0.045 0.000 1.132 261 Y HN 0.528 nan 8.280 nan 0.000 0.455 262 L N 3.594 124.898 121.223 0.134 0.000 2.462 262 L HA 0.071 4.411 4.340 0.000 0.000 0.272 262 L C 0.264 177.119 176.870 -0.027 0.000 1.166 262 L CA 0.064 54.950 54.840 0.076 0.000 0.880 262 L CB 0.490 42.615 42.059 0.109 0.000 1.142 262 L HN 0.693 nan 8.230 nan 0.000 0.473 263 D N 3.183 123.585 120.400 0.002 0.000 2.455 263 D HA 0.208 4.848 4.640 0.000 0.000 0.241 263 D C 0.084 176.332 176.300 -0.088 0.000 1.138 263 D CA 0.302 54.285 54.000 -0.028 0.000 0.877 263 D CB 1.029 41.831 40.800 0.002 0.000 1.187 263 D HN 0.561 nan 8.370 nan 0.000 0.451 264 A N 3.603 126.356 122.820 -0.112 0.000 2.795 264 A HA 0.627 4.947 4.320 0.000 0.000 0.282 264 A C 1.019 178.655 177.584 0.088 0.000 0.964 264 A CA 0.169 52.131 52.037 -0.126 0.000 1.045 264 A CB -0.292 18.431 19.000 -0.463 0.000 1.174 264 A HN 0.941 nan 8.150 nan 0.000 0.493 265 G N 0.906 109.692 108.800 -0.023 0.000 2.614 265 G HA2 -0.112 3.848 3.960 0.000 0.000 0.303 265 G HA3 -0.112 3.848 3.960 0.000 0.000 0.303 265 G C 0.038 175.043 174.900 0.176 0.000 1.270 265 G CA 1.350 46.436 45.100 -0.022 0.000 0.988 265 G HN 2.277 nan 8.290 nan 0.000 0.551 266 H N -4.006 115.074 119.070 0.017 0.000 2.933 266 H HA 0.789 5.345 4.556 0.000 0.000 0.310 266 H C 1.234 176.187 175.328 -0.625 0.000 1.351 266 H CA 0.410 56.373 56.048 -0.142 0.000 1.137 266 H CB 0.790 30.594 29.762 0.069 0.000 1.853 266 H HN 1.245 nan 8.280 nan 0.000 0.539 267 A N 0.187 122.800 122.820 -0.346 0.000 1.917 267 A HA -0.078 4.242 4.320 0.000 0.000 0.219 267 A C 2.221 179.521 177.584 -0.474 0.000 1.182 267 A CA 2.125 53.924 52.037 -0.396 0.000 0.633 267 A CB -1.667 17.409 19.000 0.126 0.000 0.819 267 A HN 0.932 nan 8.150 nan 0.000 0.448 268 G N -3.081 105.405 108.800 -0.523 0.000 2.744 268 G HA2 -0.056 3.904 3.960 0.000 0.000 0.211 268 G HA3 -0.056 3.904 3.960 0.000 0.000 0.211 268 G C 1.166 175.710 174.900 -0.593 0.000 1.143 268 G CA 0.813 44.954 45.100 -1.599 0.000 0.788 268 G HN 0.583 nan 8.290 nan 0.000 0.534 269 W N 0.260 121.057 121.300 -0.839 0.000 2.924 269 W HA 0.341 5.001 4.660 -0.000 0.000 0.273 269 W C 1.578 177.985 176.519 -0.187 0.000 1.046 269 W CA 0.501 57.544 57.345 -0.504 0.000 1.788 269 W CB -0.332 28.697 29.460 -0.719 0.000 1.127 269 W HN 0.043 nan 8.180 nan 0.000 0.571 270 L N 0.573 121.753 121.223 -0.072 0.000 2.667 270 L HA 0.315 4.655 4.340 0.000 0.000 0.232 270 L C 2.103 179.019 176.870 0.078 0.000 1.138 270 L CA 0.552 55.404 54.840 0.020 0.000 0.921 270 L CB -0.642 41.448 42.059 0.052 0.000 1.180 270 L HN 0.046 nan 8.230 nan 0.000 0.487 271 G N -0.369 108.339 108.800 -0.154 0.000 2.464 271 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 271 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 271 G C 0.169 175.086 174.900 0.028 0.000 1.138 271 G CA -0.390 44.675 45.100 -0.057 0.000 0.793 271 G HN 0.162 nan 8.290 nan 0.000 0.539 272 W N 0.959 122.278 121.300 0.033 0.000 2.293 272 W HA 0.297 4.957 4.660 0.000 0.000 0.342 272 W C -1.165 175.406 176.519 0.087 0.000 1.274 272 W CA -1.674 55.717 57.345 0.076 0.000 1.290 272 W CB 0.075 29.570 29.460 0.057 0.000 1.176 272 W HN 0.016 nan 8.180 nan 0.000 0.570 273 P HA -0.351 nan 4.420 nan 0.000 0.216 273 P C 1.511 178.921 177.300 0.183 0.000 1.167 273 P CA 3.302 66.520 63.100 0.197 0.000 0.914 273 P CB -0.138 31.669 31.700 0.178 0.000 0.793 274 A N -1.018 121.917 122.820 0.193 0.000 2.024 274 A HA -0.221 4.099 4.320 0.000 0.000 0.220 274 A C 1.952 179.610 177.584 0.124 0.000 1.164 274 A CA 1.910 54.029 52.037 0.136 0.000 0.643 274 A CB -1.156 17.910 19.000 0.109 0.000 0.806 274 A HN 0.187 nan 8.150 nan 0.000 0.451 275 N N -0.785 118.016 118.700 0.168 0.000 2.405 275 N HA -0.011 4.729 4.740 0.000 0.000 0.175 275 N C 1.696 177.286 175.510 0.135 0.000 1.051 275 N CA 0.657 53.790 53.050 0.138 0.000 0.899 275 N CB -0.276 38.318 38.487 0.178 0.000 1.000 275 N HN 0.641 nan 8.380 nan 0.000 0.451 276 Q N 0.817 120.717 119.800 0.167 0.000 2.014 276 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 276 Q C 1.282 177.362 176.000 0.132 0.000 0.993 276 Q CA 1.925 57.832 55.803 0.172 0.000 0.850 276 Q CB -0.167 28.667 28.738 0.161 0.000 0.916 276 Q HN 0.322 nan 8.270 nan 0.000 0.417 277 D N -0.423 120.046 120.400 0.114 0.000 2.084 277 D HA -0.105 4.535 4.640 0.000 0.000 0.194 277 D C -0.950 175.355 176.300 0.008 0.000 0.990 277 D CA 1.088 55.156 54.000 0.114 0.000 0.826 277 D CB -0.605 40.276 40.800 0.134 0.000 0.971 277 D HN 0.071 nan 8.370 nan 0.000 0.453 278 P HA -0.141 nan 4.420 nan 0.000 0.216 278 P C 1.075 178.269 177.300 -0.177 0.000 1.153 278 P CA 2.164 65.210 63.100 -0.090 0.000 0.858 278 P CB -0.171 31.498 31.700 -0.052 0.000 0.789 279 A N 0.013 122.749 122.820 -0.140 0.000 1.858 279 A HA -0.152 4.168 4.320 0.000 0.000 0.216 279 A C 2.367 179.759 177.584 -0.320 0.000 1.190 279 A CA 2.375 54.234 52.037 -0.296 0.000 0.617 279 A CB -1.705 17.302 19.000 0.013 0.000 0.827 279 A HN 0.188 nan 8.150 nan 0.000 0.443 280 A N -0.905 121.923 122.820 0.013 0.000 1.908 280 A HA -0.270 4.050 4.320 0.000 0.000 0.218 280 A C 2.223 179.785 177.584 -0.037 0.000 1.181 280 A CA 2.022 54.146 52.037 0.145 0.000 0.627 280 A CB -0.665 18.463 19.000 0.214 0.000 0.818 280 A HN 0.693 nan 8.150 nan 0.000 0.445 281 Q N -1.058 118.535 119.800 -0.346 0.000 2.084 281 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 281 Q C 1.986 177.838 176.000 -0.246 0.000 0.978 281 Q CA 1.670 57.132 55.803 -0.568 0.000 0.844 281 Q CB -0.224 28.149 28.738 -0.608 0.000 0.898 281 Q HN 0.560 nan 8.270 nan 0.000 0.426 282 L N -0.019 121.031 121.223 -0.288 0.000 2.005 282 L HA -0.109 4.231 4.340 0.000 0.000 0.207 282 L C 1.825 178.612 176.870 -0.138 0.000 1.072 282 L CA 1.746 56.418 54.840 -0.279 0.000 0.744 282 L CB -0.771 41.007 42.059 -0.468 0.000 0.895 282 L HN 0.211 nan 8.230 nan 0.000 0.433 283 F N 0.288 120.300 119.950 0.103 0.000 2.134 283 F HA -0.109 4.418 4.527 0.000 0.000 0.299 283 F C 2.601 178.619 175.800 0.363 0.000 1.097 283 F CA 1.113 59.257 58.000 0.239 0.000 1.264 283 F CB -1.688 37.459 39.000 0.245 0.000 1.001 283 F HN 0.204 nan 8.300 nan 0.000 0.479 284 A N 0.328 123.445 122.820 0.495 0.000 1.902 284 A HA -0.196 4.124 4.320 0.000 0.000 0.217 284 A C 2.170 179.909 177.584 0.258 0.000 1.181 284 A CA 1.885 54.201 52.037 0.464 0.000 0.623 284 A CB -0.806 18.425 19.000 0.386 0.000 0.818 284 A HN 0.344 nan 8.150 nan 0.000 0.443 285 N N 0.122 118.909 118.700 0.145 0.000 2.166 285 N HA -0.108 4.632 4.740 0.000 0.000 0.186 285 N C 1.698 177.241 175.510 0.055 0.000 1.019 285 N CA 1.487 54.581 53.050 0.073 0.000 0.856 285 N CB -0.507 37.991 38.487 0.018 0.000 0.993 285 N HN 0.268 nan 8.380 nan 0.000 0.426 286 V N 0.802 120.769 119.914 0.089 0.000 2.343 286 V HA -0.245 3.875 4.120 0.000 0.000 0.247 286 V C 2.042 178.123 176.094 -0.022 0.000 1.051 286 V CA 1.415 63.752 62.300 0.062 0.000 1.036 286 V CB -0.686 31.224 31.823 0.144 0.000 0.654 286 V HN 0.256 nan 8.190 nan 0.000 0.451 287 Y N 1.364 121.518 120.300 -0.243 0.000 2.049 287 Y HA -0.272 4.278 4.550 0.000 0.000 0.277 287 Y C 2.575 178.281 175.900 -0.324 0.000 1.143 287 Y CA 2.058 59.837 58.100 -0.535 0.000 1.115 287 Y CB -0.359 37.431 38.460 -1.118 0.000 0.975 287 Y HN 0.126 nan 8.280 nan 0.000 0.487 288 K N -0.184 120.131 120.400 -0.141 0.000 2.063 288 K HA -0.253 4.067 4.320 0.000 0.000 0.208 288 K C 1.975 178.476 176.600 -0.165 0.000 1.048 288 K CA 1.654 57.845 56.287 -0.159 0.000 0.928 288 K CB -0.427 32.080 32.500 0.012 0.000 0.713 288 K HN 0.291 nan 8.250 nan 0.000 0.442 289 N N 0.699 119.337 118.700 -0.102 0.000 2.289 289 N HA -0.126 4.614 4.740 0.000 0.000 0.184 289 N C 0.867 176.313 175.510 -0.107 0.000 1.016 289 N CA 1.127 54.131 53.050 -0.077 0.000 0.872 289 N CB 0.047 38.513 38.487 -0.034 0.000 0.973 289 N HN 0.184 nan 8.380 nan 0.000 0.433 290 A N -1.081 121.637 122.820 -0.171 0.000 2.462 290 A HA 0.391 4.711 4.320 0.000 0.000 0.261 290 A C 0.531 177.968 177.584 -0.246 0.000 1.323 290 A CA 0.096 52.027 52.037 -0.178 0.000 0.913 290 A CB -0.269 18.628 19.000 -0.171 0.000 1.028 290 A HN 0.099 nan 8.150 nan 0.000 0.511 291 S N -0.390 115.157 115.700 -0.256 0.000 3.698 291 S HA -0.168 4.302 4.470 0.000 0.000 0.338 291 S C 0.442 174.800 174.600 -0.404 0.000 1.089 291 S CA 0.692 58.735 58.200 -0.262 0.000 0.991 291 S CB -2.369 60.725 63.200 -0.178 0.000 0.909 291 S HN 1.535 nan 8.310 nan 0.000 0.485 292 S N -0.444 114.816 115.700 -0.734 0.000 3.386 292 S HA -0.134 4.336 4.470 0.000 0.000 0.403 292 S C -1.833 172.344 174.600 -0.705 0.000 0.893 292 S CA 0.489 57.915 58.200 -1.291 0.000 1.336 292 S CB -0.974 61.763 63.200 -0.772 0.000 0.925 292 S HN 0.556 nan 8.310 nan 0.000 0.589 293 P HA 0.095 nan 4.420 nan 0.000 0.264 293 P C 1.064 178.301 177.300 -0.105 0.000 1.193 293 P CA -0.349 62.602 63.100 -0.247 0.000 0.763 293 P CB 0.502 32.089 31.700 -0.189 0.000 0.810 294 R N 3.414 123.872 120.500 -0.070 0.000 2.115 294 R HA -0.066 4.274 4.340 0.000 0.000 0.230 294 R C 1.633 177.942 176.300 0.015 0.000 1.111 294 R CA 1.640 57.728 56.100 -0.021 0.000 0.976 294 R CB -1.171 29.092 30.300 -0.062 0.000 0.870 294 R HN 0.373 nan 8.270 nan 0.000 0.445 295 A N 1.372 124.198 122.820 0.009 0.000 2.119 295 A HA 0.080 4.400 4.320 0.000 0.000 0.216 295 A C 1.058 178.680 177.584 0.063 0.000 1.152 295 A CA 0.144 52.219 52.037 0.063 0.000 0.708 295 A CB -0.073 18.953 19.000 0.043 0.000 0.805 295 A HN 0.288 nan 8.150 nan 0.000 0.460 296 L N 0.792 122.049 121.223 0.056 0.000 2.404 296 L HA 0.308 4.648 4.340 0.000 0.000 0.277 296 L C 1.374 178.342 176.870 0.164 0.000 1.184 296 L CA -0.016 54.873 54.840 0.081 0.000 1.013 296 L CB -0.197 41.901 42.059 0.065 0.000 1.318 296 L HN 0.405 nan 8.230 nan 0.000 0.435 297 R N 2.764 123.246 120.500 -0.029 0.000 2.115 297 R HA 0.232 4.572 4.340 0.000 0.000 0.230 297 R C 0.825 177.094 176.300 -0.052 0.000 1.111 297 R CA 1.240 57.294 56.100 -0.076 0.000 0.976 297 R CB 0.103 30.178 30.300 -0.374 0.000 0.870 297 R HN 0.753 nan 8.270 nan 0.000 0.445 298 G N -1.291 107.410 108.800 -0.165 0.000 2.566 298 G HA2 0.187 4.147 3.960 0.000 0.000 0.138 298 G HA3 0.187 4.147 3.960 0.000 0.000 0.138 298 G C -1.658 173.086 174.900 -0.259 0.000 1.133 298 G CA -0.566 44.342 45.100 -0.320 0.000 1.037 298 G HN 0.046 nan 8.290 nan 0.000 0.491 299 L N 0.443 121.392 121.223 -0.456 0.000 2.319 299 L HA 0.840 5.180 4.340 0.000 0.000 0.267 299 L C 0.161 177.060 176.870 0.048 0.000 1.011 299 L CA -1.070 53.608 54.840 -0.269 0.000 0.818 299 L CB 2.170 43.892 42.059 -0.562 0.000 1.316 299 L HN 0.876 nan 8.230 nan 0.000 0.432 300 A N 0.639 123.480 122.820 0.036 0.000 2.331 300 A HA 0.778 5.098 4.320 0.000 0.000 0.320 300 A C -0.311 177.308 177.584 0.058 0.000 1.138 300 A CA -0.412 51.638 52.037 0.022 0.000 0.790 300 A CB 1.453 20.425 19.000 -0.047 0.000 1.206 300 A HN 0.716 nan 8.150 nan 0.000 0.470 301 T N -0.736 113.890 114.554 0.119 0.000 2.930 301 T HA 0.531 4.881 4.350 0.000 0.000 0.290 301 T C 0.338 175.150 174.700 0.187 0.000 1.052 301 T CA -0.150 62.083 62.100 0.221 0.000 1.017 301 T CB 1.255 70.353 68.868 0.384 0.000 1.137 301 T HN 1.192 nan 8.240 nan 0.000 0.511 302 N N -0.371 118.478 118.700 0.248 0.000 2.713 302 N HA -0.157 4.583 4.740 0.000 0.000 0.251 302 N C -0.264 175.297 175.510 0.084 0.000 1.117 302 N CA 0.854 54.014 53.050 0.184 0.000 0.770 302 N CB -1.676 36.919 38.487 0.180 0.000 1.137 302 N HN 0.692 nan 8.380 nan 0.000 0.566 303 V N 0.578 120.544 119.914 0.086 0.000 2.509 303 V HA 0.256 4.376 4.120 0.000 0.000 0.297 303 V C 1.692 177.835 176.094 0.081 0.000 1.014 303 V CA 0.939 63.270 62.300 0.051 0.000 1.127 303 V CB 0.014 31.844 31.823 0.010 0.000 0.925 303 V HN 0.655 nan 8.190 nan 0.000 0.480 304 A N 3.163 126.010 122.820 0.044 0.000 2.899 304 A HA -0.261 4.059 4.320 0.000 0.000 0.257 304 A C 0.510 177.918 177.584 -0.293 0.000 1.335 304 A CA 1.623 53.624 52.037 -0.060 0.000 0.924 304 A CB -2.162 16.867 19.000 0.049 0.000 1.105 304 A HN 0.910 nan 8.150 nan 0.000 0.765 305 N N -2.834 115.672 118.700 -0.323 0.000 2.879 305 N HA 0.773 5.513 4.740 0.000 0.000 0.329 305 N C 0.286 175.391 175.510 -0.676 0.000 1.337 305 N CA -0.225 52.510 53.050 -0.525 0.000 0.844 305 N CB 0.563 38.904 38.487 -0.243 0.000 1.236 305 N HN 0.200 nan 8.380 nan 0.000 0.601 306 Y N -1.629 118.670 120.300 -0.001 0.000 2.626 306 Y HA 0.447 4.997 4.550 0.000 0.000 0.248 306 Y C -0.299 175.657 175.900 0.093 0.000 1.147 306 Y CA -0.800 57.321 58.100 0.034 0.000 1.219 306 Y CB -0.417 38.051 38.460 0.012 0.000 1.279 306 Y HN 0.224 nan 8.280 nan 0.000 0.541 307 N N 1.638 120.487 118.700 0.247 0.000 2.374 307 N HA 0.100 4.840 4.740 0.000 0.000 0.241 307 N C 0.660 176.332 175.510 0.270 0.000 1.262 307 N CA 0.734 53.968 53.050 0.307 0.000 0.880 307 N CB 0.803 39.501 38.487 0.352 0.000 1.105 307 N HN 0.433 nan 8.380 nan 0.000 0.438 308 G N -0.115 108.839 108.800 0.257 0.000 2.503 308 G HA2 0.044 4.004 3.960 0.000 0.000 0.257 308 G HA3 0.044 4.004 3.960 0.000 0.000 0.257 308 G C 0.746 175.813 174.900 0.280 0.000 1.214 308 G CA -0.740 44.498 45.100 0.229 0.000 0.839 308 G HN 0.766 nan 8.290 nan 0.000 0.559 309 W N 2.125 123.496 121.300 0.117 0.000 2.463 309 W HA -0.060 4.600 4.660 -0.000 0.000 0.316 309 W C 0.645 177.233 176.519 0.116 0.000 1.170 309 W CA 1.203 58.635 57.345 0.145 0.000 1.355 309 W CB 0.253 29.820 29.460 0.177 0.000 1.159 309 W HN 0.598 nan 8.180 nan 0.000 0.487 310 N N 1.034 119.538 118.700 -0.326 0.000 2.497 310 N HA 0.096 4.836 4.740 0.000 0.000 0.284 310 N C -0.094 175.334 175.510 -0.138 0.000 1.459 310 N CA -0.211 52.557 53.050 -0.470 0.000 0.899 310 N CB -1.408 36.731 38.487 -0.579 0.000 1.316 310 N HN 0.305 nan 8.380 nan 0.000 0.500 311 I N -1.567 118.993 120.570 -0.016 0.000 2.815 311 I HA 0.058 4.228 4.170 0.000 0.000 0.291 311 I C 1.166 177.341 176.117 0.098 0.000 1.209 311 I CA -0.079 61.255 61.300 0.056 0.000 1.431 311 I CB 0.476 38.533 38.000 0.095 0.000 1.351 311 I HN 0.096 nan 8.210 nan 0.000 0.585 312 T N 0.744 115.334 114.554 0.060 0.000 3.113 312 T HA 0.139 4.489 4.350 0.000 0.000 0.256 312 T C 0.688 175.420 174.700 0.053 0.000 1.131 312 T CA 0.003 62.141 62.100 0.062 0.000 1.074 312 T CB -0.184 68.690 68.868 0.010 0.000 0.944 312 T HN 0.619 nan 8.240 nan 0.000 0.516 313 S N 2.556 118.236 115.700 -0.032 0.000 2.541 313 S HA 0.547 5.017 4.470 0.000 0.000 0.280 313 S C -2.973 171.290 174.600 -0.562 0.000 1.112 313 S CA -1.321 56.727 58.200 -0.254 0.000 0.925 313 S CB 2.248 65.331 63.200 -0.195 0.000 1.067 313 S HN 0.178 nan 8.310 nan 0.000 0.479 314 P HA 0.293 nan 4.420 nan 0.000 0.276 314 P C -2.777 174.103 177.300 -0.700 0.000 1.264 314 P CA -1.219 61.151 63.100 -1.217 0.000 0.769 314 P CB -0.399 30.580 31.700 -1.201 0.000 0.840 315 P HA -0.036 nan 4.420 nan 0.000 0.269 315 P C 1.499 178.295 177.300 -0.839 0.000 1.215 315 P CA 0.088 62.696 63.100 -0.820 0.000 0.780 315 P CB 0.317 31.270 31.700 -1.246 0.000 0.898 316 S N 1.921 117.238 115.700 -0.639 0.000 2.365 316 S HA -0.285 4.185 4.470 0.000 0.000 0.225 316 S C 1.753 176.144 174.600 -0.347 0.000 1.039 316 S CA 1.827 59.796 58.200 -0.385 0.000 1.033 316 S CB -1.826 61.254 63.200 -0.200 0.000 0.887 316 S HN 0.582 nan 8.310 nan 0.000 0.447 317 Y N 2.624 122.808 120.300 -0.194 0.000 2.680 317 Y HA 0.204 4.754 4.550 0.000 0.000 0.303 317 Y C 2.238 177.976 175.900 -0.270 0.000 1.166 317 Y CA 0.610 58.619 58.100 -0.152 0.000 1.344 317 Y CB -1.695 36.698 38.460 -0.113 0.000 1.002 317 Y HN 0.477 nan 8.280 nan 0.000 0.537 318 T N -4.144 110.042 114.554 -0.614 0.000 3.069 318 T HA 0.130 4.480 4.350 0.000 0.000 0.252 318 T C 0.491 175.045 174.700 -0.244 0.000 1.053 318 T CA -0.385 61.221 62.100 -0.823 0.000 0.964 318 T CB -0.198 67.908 68.868 -1.271 0.000 1.005 318 T HN 0.091 nan 8.240 nan 0.000 0.532 319 Q N 1.316 121.036 119.800 -0.134 0.000 2.310 319 Q HA 0.413 4.753 4.340 0.000 0.000 0.315 319 Q C 1.490 177.585 176.000 0.158 0.000 1.081 319 Q CA 1.831 57.620 55.803 -0.022 0.000 0.981 319 Q CB -0.088 28.642 28.738 -0.013 0.000 1.184 319 Q HN 0.664 nan 8.270 nan 0.000 0.389 320 G N 2.254 111.132 108.800 0.129 0.000 2.213 320 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 320 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 320 G C 0.015 175.030 174.900 0.192 0.000 0.991 320 G CA 0.038 45.295 45.100 0.263 0.000 0.629 320 G HN 0.625 nan 8.290 nan 0.000 0.517 321 N N 0.381 119.025 118.700 -0.093 0.000 2.491 321 N HA 0.695 5.435 4.740 0.000 0.000 0.274 321 N C 1.079 176.547 175.510 -0.070 0.000 1.023 321 N CA 0.542 53.383 53.050 -0.347 0.000 0.902 321 N CB 1.305 39.159 38.487 -1.056 0.000 1.267 321 N HN 0.498 nan 8.380 nan 0.000 0.503 322 A N 2.806 125.623 122.820 -0.004 0.000 2.019 322 A HA -0.004 4.316 4.320 0.000 0.000 0.219 322 A C 0.581 178.193 177.584 0.047 0.000 1.164 322 A CA 0.902 52.983 52.037 0.074 0.000 0.644 322 A CB -0.103 18.924 19.000 0.045 0.000 0.805 322 A HN 0.428 nan 8.150 nan 0.000 0.449 323 V N 1.675 121.575 119.914 -0.023 0.000 2.267 323 V HA 0.103 4.223 4.120 0.000 0.000 0.254 323 V C 0.400 176.532 176.094 0.063 0.000 1.144 323 V CA -0.058 62.207 62.300 -0.059 0.000 0.992 323 V CB -1.040 30.778 31.823 -0.008 0.000 1.199 323 V HN 0.661 nan 8.190 nan 0.000 0.493 324 Y N 2.403 122.731 120.300 0.047 0.000 2.485 324 Y HA 0.467 5.017 4.550 0.000 0.000 0.260 324 Y C 0.442 176.407 175.900 0.108 0.000 1.173 324 Y CA -1.203 56.928 58.100 0.051 0.000 1.252 324 Y CB -0.258 38.092 38.460 -0.184 0.000 1.123 324 Y HN 0.656 nan 8.280 nan 0.000 0.524 325 N N -1.690 116.973 118.700 -0.062 0.000 2.853 325 N HA 0.182 4.922 4.740 0.000 0.000 0.258 325 N C 0.174 175.724 175.510 0.067 0.000 1.444 325 N CA -0.716 52.352 53.050 0.030 0.000 0.837 325 N CB 0.703 39.115 38.487 -0.125 0.000 1.489 325 N HN -0.118 nan 8.380 nan 0.000 0.529 326 E N 0.161 120.454 120.200 0.155 0.000 2.152 326 E HA -0.127 4.223 4.350 0.000 0.000 0.192 326 E C 1.120 177.779 176.600 0.098 0.000 0.983 326 E CA 0.910 57.476 56.400 0.277 0.000 0.818 326 E CB -0.114 29.876 29.700 0.483 0.000 0.758 326 E HN 0.750 nan 8.360 nan 0.000 0.467 327 K N 1.051 121.232 120.400 -0.365 0.000 2.026 327 K HA -0.097 4.223 4.320 0.000 0.000 0.208 327 K C 2.264 178.740 176.600 -0.208 0.000 1.048 327 K CA 0.884 56.771 56.287 -0.666 0.000 0.929 327 K CB -0.128 31.626 32.500 -1.243 0.000 0.713 327 K HN 0.042 nan 8.250 nan 0.000 0.439 328 L N 0.190 121.276 121.223 -0.229 0.000 2.083 328 L HA -0.208 4.132 4.340 0.000 0.000 0.209 328 L C 2.584 179.435 176.870 -0.032 0.000 1.083 328 L CA 1.235 55.983 54.840 -0.153 0.000 0.752 328 L CB -0.638 41.266 42.059 -0.258 0.000 0.899 328 L HN 0.300 nan 8.230 nan 0.000 0.433 329 Y N 1.545 121.769 120.300 -0.127 0.000 2.114 329 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 329 Y C 2.450 178.245 175.900 -0.175 0.000 1.143 329 Y CA 1.814 59.860 58.100 -0.090 0.000 1.135 329 Y CB -0.417 38.034 38.460 -0.015 0.000 0.980 329 Y HN 0.212 nan 8.280 nan 0.000 0.499 330 I N -2.507 117.745 120.570 -0.530 0.000 2.394 330 I HA -0.238 3.932 4.170 0.000 0.000 0.251 330 I C 1.953 177.554 176.117 -0.858 0.000 1.136 330 I CA 1.776 62.417 61.300 -1.099 0.000 1.425 330 I CB -0.838 36.254 38.000 -1.513 0.000 1.079 330 I HN 0.135 nan 8.210 nan 0.000 0.425 331 H N 1.258 120.074 119.070 -0.424 0.000 2.546 331 H HA 0.191 4.747 4.556 0.000 0.000 0.277 331 H C 2.244 177.452 175.328 -0.201 0.000 1.004 331 H CA 1.185 57.066 56.048 -0.278 0.000 1.231 331 H CB 0.394 30.030 29.762 -0.209 0.000 1.382 331 H HN 0.576 nan 8.280 nan 0.000 0.580 332 A N 0.364 123.117 122.820 -0.113 0.000 1.956 332 A HA 0.060 4.380 4.320 0.000 0.000 0.212 332 A C 2.293 179.838 177.584 -0.065 0.000 1.188 332 A CA 0.125 52.130 52.037 -0.052 0.000 0.675 332 A CB -0.139 18.863 19.000 0.005 0.000 0.845 332 A HN 0.305 nan 8.150 nan 0.000 0.455 333 I N -0.560 119.914 120.570 -0.160 0.000 3.030 333 I HA 0.040 4.210 4.170 0.000 0.000 0.270 333 I C 2.191 178.285 176.117 -0.039 0.000 1.211 333 I CA 0.887 62.136 61.300 -0.085 0.000 1.479 333 I CB -0.122 37.781 38.000 -0.162 0.000 1.105 333 I HN 0.324 nan 8.210 nan 0.000 0.447 334 G N 1.965 110.716 108.800 -0.081 0.000 2.514 334 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 334 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 334 G C -0.632 174.224 174.900 -0.072 0.000 1.198 334 G CA 0.956 46.044 45.100 -0.021 0.000 0.780 334 G HN 0.314 nan 8.290 nan 0.000 0.565 335 P HA -0.036 nan 4.420 nan 0.000 0.216 335 P C 2.051 179.334 177.300 -0.028 0.000 1.150 335 P CA 0.707 63.779 63.100 -0.046 0.000 0.837 335 P CB -0.115 31.567 31.700 -0.030 0.000 0.786 336 L N -1.739 119.488 121.223 0.006 0.000 2.083 336 L HA -0.154 4.186 4.340 0.000 0.000 0.209 336 L C 2.386 179.334 176.870 0.130 0.000 1.083 336 L CA 1.238 56.119 54.840 0.067 0.000 0.752 336 L CB -0.980 41.160 42.059 0.135 0.000 0.899 336 L HN -0.002 nan 8.230 nan 0.000 0.433 337 L N -0.144 121.120 121.223 0.069 0.000 2.017 337 L HA -0.191 4.149 4.340 0.000 0.000 0.208 337 L C 2.948 179.859 176.870 0.069 0.000 1.073 337 L CA 1.236 56.115 54.840 0.065 0.000 0.745 337 L CB -0.808 41.117 42.059 -0.223 0.000 0.894 337 L HN 0.231 nan 8.230 nan 0.000 0.432 338 A N 0.352 123.157 122.820 -0.025 0.000 1.908 338 A HA -0.220 4.100 4.320 0.000 0.000 0.218 338 A C 2.044 179.628 177.584 0.001 0.000 1.181 338 A CA 1.966 53.997 52.037 -0.011 0.000 0.627 338 A CB -0.604 18.368 19.000 -0.048 0.000 0.818 338 A HN 0.459 nan 8.150 nan 0.000 0.445 339 N N -0.205 118.463 118.700 -0.055 0.000 2.223 339 N HA -0.110 4.630 4.740 0.000 0.000 0.185 339 N C 0.817 176.201 175.510 -0.209 0.000 1.016 339 N CA 1.103 54.058 53.050 -0.158 0.000 0.863 339 N CB -0.453 37.872 38.487 -0.271 0.000 0.983 339 N HN 0.604 nan 8.380 nan 0.000 0.429 340 H N -0.710 118.405 119.070 0.075 0.000 2.567 340 H HA 0.270 4.826 4.556 0.000 0.000 0.294 340 H C 1.092 176.499 175.328 0.132 0.000 1.050 340 H CA 0.553 56.659 56.048 0.097 0.000 1.168 340 H CB 0.057 29.882 29.762 0.106 0.000 1.422 340 H HN 0.308 nan 8.280 nan 0.000 0.562 341 G N 0.598 109.516 108.800 0.196 0.000 2.176 341 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 341 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 341 G C -0.183 174.885 174.900 0.280 0.000 0.986 341 G CA -0.027 45.197 45.100 0.207 0.000 0.643 341 G HN 0.389 nan 8.290 nan 0.000 0.522 342 W N 3.203 124.506 121.300 0.005 0.000 2.351 342 W HA 0.780 5.440 4.660 0.000 0.000 0.320 342 W C -0.074 176.314 176.519 -0.219 0.000 0.947 342 W CA -1.310 55.898 57.345 -0.228 0.000 1.565 342 W CB 0.413 29.653 29.460 -0.366 0.000 1.409 342 W HN 0.058 nan 8.180 nan 0.000 0.399 343 S N 4.469 120.294 115.700 0.207 0.000 2.610 343 S HA 0.210 4.680 4.470 0.000 0.000 0.273 343 S C 0.391 175.026 174.600 0.058 0.000 1.274 343 S CA -0.266 57.976 58.200 0.071 0.000 1.023 343 S CB 0.820 64.069 63.200 0.082 0.000 0.962 343 S HN 0.475 nan 8.310 nan 0.000 0.523 344 N N -0.143 118.516 118.700 -0.068 0.000 2.758 344 N HA -0.163 4.577 4.740 0.000 0.000 0.248 344 N C -0.448 174.985 175.510 -0.129 0.000 1.076 344 N CA 0.801 53.821 53.050 -0.050 0.000 0.696 344 N CB -1.510 37.093 38.487 0.193 0.000 0.979 344 N HN 0.694 nan 8.380 nan 0.000 0.550 345 A N -0.034 122.465 122.820 -0.536 0.000 2.328 345 A HA 0.718 5.038 4.320 0.000 0.000 0.284 345 A C 0.046 177.144 177.584 -0.809 0.000 1.160 345 A CA -0.142 51.411 52.037 -0.806 0.000 0.818 345 A CB 0.450 18.422 19.000 -1.713 0.000 1.087 345 A HN 0.182 nan 8.150 nan 0.000 0.504 346 F N 0.350 120.016 119.950 -0.475 0.000 2.631 346 F HA 0.830 5.357 4.527 -0.000 0.000 0.350 346 F C -0.303 175.264 175.800 -0.389 0.000 1.080 346 F CA -0.556 57.316 58.000 -0.214 0.000 1.026 346 F CB 1.583 40.602 39.000 0.031 0.000 1.347 346 F HN 0.485 nan 8.300 nan 0.000 0.501 347 F N 0.659 120.722 119.950 0.189 0.000 2.629 347 F HA 0.715 5.242 4.527 0.000 0.000 0.316 347 F C -0.472 175.276 175.800 -0.085 0.000 1.081 347 F CA -1.461 56.584 58.000 0.074 0.000 0.954 347 F CB 1.736 40.680 39.000 -0.093 0.000 1.337 347 F HN 0.244 nan 8.300 nan 0.000 0.474 348 I N -1.251 119.290 120.570 -0.048 0.000 2.686 348 I HA 0.844 5.014 4.170 0.000 0.000 0.295 348 I C -1.239 174.781 176.117 -0.163 0.000 1.114 348 I CA -0.585 60.511 61.300 -0.340 0.000 1.038 348 I CB 2.460 40.051 38.000 -0.681 0.000 1.238 348 I HN 0.440 nan 8.210 nan 0.000 0.420 349 T N 2.592 117.049 114.554 -0.162 0.000 2.881 349 T HA 0.237 4.587 4.350 0.000 0.000 0.290 349 T C -0.927 173.796 174.700 0.038 0.000 1.000 349 T CA -0.286 61.812 62.100 -0.004 0.000 0.978 349 T CB 1.561 70.492 68.868 0.105 0.000 0.997 349 T HN 0.654 nan 8.240 nan 0.000 0.443 350 D N 2.165 122.593 120.400 0.047 0.000 2.425 350 D HA 0.112 4.752 4.640 0.000 0.000 0.247 350 D C 0.301 176.669 176.300 0.114 0.000 1.147 350 D CA 0.228 54.267 54.000 0.067 0.000 0.879 350 D CB 0.870 41.677 40.800 0.012 0.000 1.179 350 D HN 0.333 nan 8.370 nan 0.000 0.456 351 Q N 2.189 122.079 119.800 0.149 0.000 2.064 351 Q HA 0.167 4.507 4.340 0.000 0.000 0.213 351 Q C 1.480 177.430 176.000 -0.084 0.000 0.779 351 Q CA -0.118 55.755 55.803 0.117 0.000 1.032 351 Q CB 1.178 30.026 28.738 0.185 0.000 1.203 351 Q HN 0.655 nan 8.270 nan 0.000 0.457 352 G N 1.123 109.695 108.800 -0.381 0.000 2.479 352 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 352 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 352 G C 1.182 175.764 174.900 -0.530 0.000 1.115 352 G CA 0.418 44.893 45.100 -1.041 0.000 0.757 352 G HN 0.142 nan 8.290 nan 0.000 0.560 353 R N -0.448 119.909 120.500 -0.239 0.000 2.637 353 R HA 0.235 4.575 4.340 0.000 0.000 0.446 353 R C 0.556 176.892 176.300 0.059 0.000 1.024 353 R CA -0.048 55.998 56.100 -0.092 0.000 1.080 353 R CB 0.811 31.123 30.300 0.020 0.000 1.421 353 R HN 0.146 nan 8.270 nan 0.000 0.593 354 S N -0.325 115.396 115.700 0.035 0.000 2.539 354 S HA 0.058 4.528 4.470 0.000 0.000 0.221 354 S C 1.725 176.376 174.600 0.085 0.000 0.987 354 S CA 0.207 58.470 58.200 0.105 0.000 0.929 354 S CB 1.047 64.326 63.200 0.131 0.000 0.832 354 S HN 0.572 nan 8.310 nan 0.000 0.492 355 G N 2.141 110.975 108.800 0.056 0.000 2.469 355 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 355 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 355 G C 0.600 175.520 174.900 0.033 0.000 1.136 355 G CA 0.727 45.861 45.100 0.056 0.000 0.759 355 G HN 0.417 nan 8.290 nan 0.000 0.562 356 K N 0.773 121.181 120.400 0.013 0.000 2.263 356 K HA 0.339 4.659 4.320 0.000 0.000 0.272 356 K C -0.788 175.826 176.600 0.023 0.000 1.033 356 K CA -0.396 55.890 56.287 -0.001 0.000 0.884 356 K CB 0.581 33.056 32.500 -0.042 0.000 1.107 356 K HN -0.003 nan 8.250 nan 0.000 0.460 357 Q N 4.198 124.013 119.800 0.025 0.000 2.323 357 Q HA 0.378 4.718 4.340 0.000 0.000 0.271 357 Q C -2.205 173.797 176.000 0.003 0.000 1.048 357 Q CA -1.848 53.978 55.803 0.039 0.000 0.792 357 Q CB 1.692 30.462 28.738 0.053 0.000 1.280 357 Q HN 0.706 nan 8.270 nan 0.000 0.441 358 P HA 0.149 nan 4.420 nan 0.000 0.274 358 P C 0.042 177.402 177.300 0.101 0.000 1.246 358 P CA -0.187 62.950 63.100 0.062 0.000 0.795 358 P CB 0.670 32.358 31.700 -0.019 0.000 1.006 359 T N -2.895 111.764 114.554 0.175 0.000 2.801 359 T HA 0.334 4.684 4.350 0.000 0.000 0.324 359 T C 1.265 175.945 174.700 -0.033 0.000 1.088 359 T CA 0.067 62.167 62.100 0.001 0.000 0.975 359 T CB -0.184 68.610 68.868 -0.123 0.000 1.316 359 T HN 0.462 nan 8.240 nan 0.000 0.533 360 G N -0.574 108.135 108.800 -0.151 0.000 3.371 360 G HA2 0.209 4.169 3.960 0.000 0.000 0.248 360 G HA3 0.209 4.169 3.960 0.000 0.000 0.248 360 G C 0.274 175.063 174.900 -0.187 0.000 1.161 360 G CA -0.428 44.590 45.100 -0.136 0.000 0.796 360 G HN 0.701 nan 8.290 nan 0.000 0.539 361 Q N 0.296 119.900 119.800 -0.327 0.000 2.337 361 Q HA 0.128 4.468 4.340 0.000 0.000 0.270 361 Q C 0.950 176.811 176.000 -0.232 0.000 1.002 361 Q CA 0.055 55.615 55.803 -0.406 0.000 0.888 361 Q CB 0.924 29.207 28.738 -0.758 0.000 1.222 361 Q HN 0.215 nan 8.270 nan 0.000 0.400 362 Q N 0.910 120.638 119.800 -0.120 0.000 2.297 362 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 362 Q C -0.113 175.911 176.000 0.040 0.000 0.931 362 Q CA 0.935 56.729 55.803 -0.015 0.000 0.885 362 Q CB 0.665 29.393 28.738 -0.018 0.000 0.991 362 Q HN 0.524 nan 8.270 nan 0.000 0.498 363 Q N -0.917 118.894 119.800 0.018 0.000 2.347 363 Q HA 0.084 4.424 4.340 0.000 0.000 0.271 363 Q C -0.021 176.076 176.000 0.163 0.000 1.064 363 Q CA -0.458 55.420 55.803 0.125 0.000 0.800 363 Q CB 1.305 30.110 28.738 0.112 0.000 1.304 363 Q HN 0.175 nan 8.270 nan 0.000 0.438 364 W N 3.197 124.559 121.300 0.103 0.000 2.387 364 W HA -0.055 4.605 4.660 0.000 0.000 0.272 364 W C 1.338 177.939 176.519 0.137 0.000 1.224 364 W CA 1.967 59.393 57.345 0.135 0.000 1.210 364 W CB -0.170 29.505 29.460 0.358 0.000 1.125 364 W HN 0.815 nan 8.180 nan 0.000 0.572 365 G N -0.509 108.475 108.800 0.306 0.000 2.650 365 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 365 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 365 G C 0.124 175.150 174.900 0.210 0.000 1.136 365 G CA -0.063 45.144 45.100 0.179 0.000 0.789 365 G HN -0.012 nan 8.290 nan 0.000 0.536 366 D N 0.640 121.124 120.400 0.140 0.000 2.371 366 D HA 0.082 4.722 4.640 0.000 0.000 0.256 366 D C 1.056 177.389 176.300 0.056 0.000 1.193 366 D CA -0.374 53.639 54.000 0.021 0.000 0.881 366 D CB 0.554 41.307 40.800 -0.079 0.000 1.143 366 D HN 0.597 nan 8.370 nan 0.000 0.473 367 W N 1.198 122.529 121.300 0.052 0.000 2.865 367 W HA 0.173 4.833 4.660 0.000 0.000 0.300 367 W C -0.106 176.506 176.519 0.156 0.000 1.096 367 W CA -0.516 56.911 57.345 0.136 0.000 1.524 367 W CB -0.487 28.992 29.460 0.030 0.000 0.991 367 W HN 0.221 nan 8.180 nan 0.000 0.571 368 c N 5.689 123.724 118.600 -0.943 0.000 2.373 368 c HA 0.225 4.795 4.570 0.000 0.000 0.354 368 c C 1.024 174.932 174.090 -0.303 0.000 1.249 368 c CA -0.232 55.637 56.329 -0.767 0.000 1.784 368 c CB -1.604 40.168 42.510 -1.231 0.000 2.408 368 c HN 0.339 nan 8.230 nan 0.000 0.542 369 N N 3.961 122.569 118.700 -0.153 0.000 2.698 369 N HA -0.157 4.583 4.740 0.000 0.000 0.258 369 N C -0.087 175.425 175.510 0.003 0.000 0.978 369 N CA 0.605 53.536 53.050 -0.198 0.000 0.777 369 N CB -0.871 37.575 38.487 -0.068 0.000 0.907 369 N HN 0.615 nan 8.380 nan 0.000 0.543 370 V N 1.464 121.291 119.914 -0.145 0.000 2.694 370 V HA -0.032 4.088 4.120 0.000 0.000 0.306 370 V C 1.618 177.605 176.094 -0.179 0.000 1.054 370 V CA -0.086 62.001 62.300 -0.354 0.000 1.161 370 V CB 0.289 31.513 31.823 -0.999 0.000 0.916 370 V HN 0.317 nan 8.190 nan 0.000 0.490 371 I N 1.870 122.326 120.570 -0.190 0.000 2.886 371 I HA 0.705 4.875 4.170 0.000 0.000 0.299 371 I C 1.110 177.084 176.117 -0.239 0.000 1.044 371 I CA 0.035 61.215 61.300 -0.200 0.000 1.310 371 I CB 0.499 38.410 38.000 -0.148 0.000 1.441 371 I HN 0.826 nan 8.210 nan 0.000 0.578 372 G N 2.463 111.118 108.800 -0.242 0.000 2.246 372 G HA2 -0.208 3.752 3.960 0.000 0.000 0.273 372 G HA3 -0.208 3.752 3.960 0.000 0.000 0.273 372 G C 0.069 174.850 174.900 -0.198 0.000 1.055 372 G CA 0.411 45.392 45.100 -0.198 0.000 0.851 372 G HN 1.314 nan 8.290 nan 0.000 0.500 373 T N -2.562 111.834 114.554 -0.263 0.000 2.930 373 T HA 0.926 5.276 4.350 0.000 0.000 0.290 373 T C 0.281 174.826 174.700 -0.258 0.000 1.052 373 T CA 0.025 62.007 62.100 -0.197 0.000 1.017 373 T CB 2.945 71.746 68.868 -0.110 0.000 1.137 373 T HN 1.678 nan 8.240 nan 0.000 0.511 374 G N 0.087 108.775 108.800 -0.188 0.000 2.692 374 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 374 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 374 G C -1.305 173.486 174.900 -0.181 0.000 1.423 374 G CA -0.994 43.966 45.100 -0.235 0.000 0.843 374 G HN 0.581 nan 8.290 nan 0.000 0.486 375 F N 0.412 120.334 119.950 -0.047 0.000 2.595 375 F HA 0.447 4.974 4.527 -0.000 0.000 0.359 375 F C 1.373 177.187 175.800 0.024 0.000 1.147 375 F CA 1.420 59.371 58.000 -0.082 0.000 1.341 375 F CB 1.068 40.193 39.000 0.209 0.000 1.104 375 F HN 0.588 nan 8.300 nan 0.000 0.603 376 G N 1.750 110.689 108.800 0.232 0.000 3.135 376 G HA2 0.499 4.459 3.960 0.000 0.000 0.159 376 G HA3 0.499 4.459 3.960 0.000 0.000 0.159 376 G C -0.480 174.611 174.900 0.317 0.000 1.244 376 G CA -1.088 44.143 45.100 0.217 0.000 0.965 376 G HN 0.517 nan 8.290 nan 0.000 0.599 377 I N 1.972 122.620 120.570 0.131 0.000 2.906 377 I HA -0.028 4.142 4.170 0.000 0.000 0.301 377 I C 0.620 176.822 176.117 0.141 0.000 1.221 377 I CA -0.059 61.212 61.300 -0.049 0.000 1.435 377 I CB 0.229 37.926 38.000 -0.505 0.000 1.345 377 I HN 0.159 nan 8.210 nan 0.000 0.558 378 R N 6.853 127.351 120.500 -0.004 0.000 2.643 378 R HA 0.237 4.577 4.340 0.000 0.000 0.270 378 R C -2.280 173.925 176.300 -0.160 0.000 1.061 378 R CA -2.061 53.937 56.100 -0.171 0.000 1.107 378 R CB -0.484 29.687 30.300 -0.215 0.000 0.999 378 R HN 0.272 nan 8.270 nan 0.000 0.460 379 P HA -0.006 nan 4.420 nan 0.000 0.262 379 P C -0.492 176.788 177.300 -0.033 0.000 1.182 379 P CA 0.675 63.704 63.100 -0.119 0.000 0.761 379 P CB 0.689 32.274 31.700 -0.193 0.000 0.795 380 S N 2.008 117.725 115.700 0.028 0.000 2.580 380 S HA 0.525 4.995 4.470 0.000 0.000 0.281 380 S C 0.362 174.899 174.600 -0.106 0.000 1.129 380 S CA -0.079 58.129 58.200 0.014 0.000 0.862 380 S CB 0.587 63.837 63.200 0.084 0.000 1.090 380 S HN 0.260 nan 8.310 nan 0.000 0.451 381 A N 2.852 125.618 122.820 -0.089 0.000 2.169 381 A HA 0.241 4.561 4.320 0.000 0.000 0.212 381 A C 0.559 178.061 177.584 -0.138 0.000 1.153 381 A CA 0.307 52.254 52.037 -0.150 0.000 0.756 381 A CB -0.332 18.662 19.000 -0.011 0.000 0.813 381 A HN 0.705 nan 8.150 nan 0.000 0.471 382 N N 1.428 120.090 118.700 -0.064 0.000 2.807 382 N HA 0.079 4.819 4.740 0.000 0.000 0.259 382 N C 0.819 176.317 175.510 -0.019 0.000 1.149 382 N CA 0.845 53.882 53.050 -0.022 0.000 1.042 382 N CB 0.807 39.311 38.487 0.027 0.000 1.367 382 N HN 0.506 nan 8.380 nan 0.000 0.516 383 T N -3.147 111.301 114.554 -0.176 0.000 3.044 383 T HA 0.129 4.479 4.350 0.000 0.000 0.250 383 T C 1.309 176.015 174.700 0.011 0.000 1.081 383 T CA 0.296 62.190 62.100 -0.344 0.000 1.040 383 T CB 0.097 68.477 68.868 -0.813 0.000 0.962 383 T HN 0.424 nan 8.240 nan 0.000 0.506 384 G N 1.277 110.114 108.800 0.060 0.000 2.283 384 G HA2 -0.227 3.733 3.960 0.000 0.000 0.280 384 G HA3 -0.227 3.733 3.960 0.000 0.000 0.280 384 G C -0.333 174.670 174.900 0.172 0.000 1.029 384 G CA 0.440 45.617 45.100 0.128 0.000 0.840 384 G HN 0.862 nan 8.290 nan 0.000 0.505 385 D N -2.006 118.477 120.400 0.139 0.000 2.857 385 D HA 0.593 5.233 4.640 0.000 0.000 0.227 385 D C 1.416 177.818 176.300 0.170 0.000 1.192 385 D CA 0.188 54.322 54.000 0.222 0.000 0.857 385 D CB 0.939 41.949 40.800 0.351 0.000 1.645 385 D HN 0.187 nan 8.370 nan 0.000 0.482 386 S N 2.320 118.145 115.700 0.209 0.000 2.428 386 S HA -0.057 4.413 4.470 0.000 0.000 0.230 386 S C 1.537 176.252 174.600 0.192 0.000 1.014 386 S CA 0.469 58.782 58.200 0.188 0.000 0.957 386 S CB -0.152 63.150 63.200 0.170 0.000 0.784 386 S HN 0.579 nan 8.310 nan 0.000 0.499 387 L N -0.315 120.968 121.223 0.099 0.000 2.515 387 L HA 0.441 4.781 4.340 0.000 0.000 0.223 387 L C 0.283 177.283 176.870 0.218 0.000 1.079 387 L CA -0.142 54.722 54.840 0.041 0.000 0.857 387 L CB 0.056 41.930 42.059 -0.308 0.000 1.050 387 L HN 0.252 nan 8.230 nan 0.000 0.476 388 L N 0.707 121.977 121.223 0.078 0.000 2.278 388 L HA 0.150 4.490 4.340 0.000 0.000 0.287 388 L C 0.834 177.626 176.870 -0.130 0.000 1.072 388 L CA 0.371 55.164 54.840 -0.079 0.000 0.819 388 L CB 0.570 42.380 42.059 -0.416 0.000 1.176 388 L HN -0.046 nan 8.230 nan 0.000 0.435 389 D N 1.377 121.729 120.400 -0.079 0.000 2.224 389 D HA -0.001 4.639 4.640 0.000 0.000 0.205 389 D C 0.277 176.280 176.300 -0.496 0.000 0.965 389 D CA 0.856 54.765 54.000 -0.151 0.000 0.852 389 D CB 0.447 41.275 40.800 0.047 0.000 0.947 389 D HN 0.452 nan 8.370 nan 0.000 0.494 390 S N -1.534 113.720 115.700 -0.743 0.000 2.614 390 S HA 0.299 4.769 4.470 0.000 0.000 0.280 390 S C -1.782 172.341 174.600 -0.796 0.000 1.111 390 S CA -0.791 56.864 58.200 -0.908 0.000 0.847 390 S CB -0.078 62.233 63.200 -1.481 0.000 1.079 390 S HN -0.147 nan 8.310 nan 0.000 0.452 391 F N 2.785 122.474 119.950 -0.435 0.000 2.396 391 F HA 0.627 5.154 4.527 0.000 0.000 0.343 391 F C 0.804 176.489 175.800 -0.192 0.000 1.104 391 F CA -0.170 57.639 58.000 -0.318 0.000 1.161 391 F CB 1.527 40.381 39.000 -0.243 0.000 1.146 391 F HN 0.506 nan 8.300 nan 0.000 0.522 392 V N -0.852 119.146 119.914 0.139 0.000 3.181 392 V HA 0.578 4.698 4.120 0.000 0.000 0.308 392 V C -1.937 174.445 176.094 0.480 0.000 1.214 392 V CA -1.114 61.322 62.300 0.227 0.000 1.053 392 V CB 2.283 34.197 31.823 0.152 0.000 1.069 392 V HN 0.623 nan 8.190 nan 0.000 0.441 393 W N 1.482 122.877 121.300 0.158 0.000 2.453 393 W HA 0.733 5.393 4.660 -0.000 0.000 0.298 393 W C 0.505 177.139 176.519 0.190 0.000 0.983 393 W CA -1.188 56.248 57.345 0.151 0.000 1.600 393 W CB 0.919 30.472 29.460 0.155 0.000 1.430 393 W HN 0.483 nan 8.180 nan 0.000 0.422 394 V N 1.425 121.453 119.914 0.190 0.000 2.273 394 V HA -0.118 4.002 4.120 0.000 0.000 0.242 394 V C 1.124 177.499 176.094 0.468 0.000 1.035 394 V CA 1.080 63.413 62.300 0.054 0.000 1.013 394 V CB -0.515 31.138 31.823 -0.284 0.000 0.652 394 V HN 0.083 nan 8.190 nan 0.000 0.452 395 K N 2.472 123.089 120.400 0.362 0.000 2.316 395 K HA 0.227 4.547 4.320 0.000 0.000 0.289 395 K C -2.822 173.875 176.600 0.162 0.000 1.070 395 K CA -2.181 54.278 56.287 0.286 0.000 0.928 395 K CB 0.767 33.306 32.500 0.065 0.000 1.039 395 K HN 0.156 nan 8.250 nan 0.000 0.480 396 P HA 0.117 nan 4.420 nan 0.000 0.275 396 P C -0.392 177.043 177.300 0.224 0.000 1.276 396 P CA -0.251 62.919 63.100 0.116 0.000 0.782 396 P CB 1.081 32.855 31.700 0.123 0.000 0.851 397 G N 2.779 111.764 108.800 0.308 0.000 2.248 397 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 397 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 397 G C 1.034 176.219 174.900 0.475 0.000 1.214 397 G CA 0.481 45.786 45.100 0.341 0.000 0.979 397 G HN 0.767 nan 8.290 nan 0.000 0.454 398 G N 2.029 110.895 108.800 0.111 0.000 2.617 398 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 398 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 398 G C 0.227 174.809 174.900 -0.529 0.000 1.017 398 G CA -0.135 44.721 45.100 -0.407 0.000 0.713 398 G HN 0.698 nan 8.290 nan 0.000 0.481 399 E N 0.980 121.129 120.200 -0.085 0.000 2.257 399 E HA 0.418 4.768 4.350 0.000 0.000 0.278 399 E C 0.456 177.021 176.600 -0.058 0.000 1.049 399 E CA -0.311 56.113 56.400 0.039 0.000 0.876 399 E CB 1.644 31.446 29.700 0.170 0.000 1.035 399 E HN 0.318 nan 8.360 nan 0.000 0.419 400 C N 3.283 122.576 119.300 -0.011 0.000 2.702 400 C HA -0.058 4.402 4.460 0.000 0.000 0.411 400 C C 1.332 176.292 174.990 -0.051 0.000 1.286 400 C CA -0.077 58.934 59.018 -0.011 0.000 1.979 400 C CB -0.192 27.549 27.740 0.001 0.000 2.728 400 C HN 0.764 nan 8.230 nan 0.000 0.652 401 D N 0.834 121.210 120.400 -0.040 0.000 2.301 401 D HA 0.255 4.895 4.640 0.000 0.000 0.206 401 D C 0.683 177.077 176.300 0.156 0.000 0.979 401 D CA 1.280 55.311 54.000 0.052 0.000 0.874 401 D CB 0.357 41.225 40.800 0.113 0.000 0.968 401 D HN 0.881 nan 8.370 nan 0.000 0.510 402 G N -0.661 108.184 108.800 0.075 0.000 2.355 402 G HA2 0.269 4.229 3.960 0.000 0.000 0.296 402 G HA3 0.269 4.229 3.960 0.000 0.000 0.296 402 G C -1.278 173.633 174.900 0.018 0.000 1.507 402 G CA -0.630 44.525 45.100 0.092 0.000 0.823 402 G HN -0.101 nan 8.290 nan 0.000 0.569 403 T N -1.153 113.427 114.554 0.044 0.000 2.922 403 T HA 0.533 4.883 4.350 0.000 0.000 0.285 403 T C 1.522 176.311 174.700 0.149 0.000 1.005 403 T CA 0.591 62.718 62.100 0.045 0.000 1.061 403 T CB 1.037 69.945 68.868 0.066 0.000 1.007 403 T HN 1.462 nan 8.240 nan 0.000 0.502 404 S N 1.938 117.721 115.700 0.139 0.000 2.539 404 S HA 0.154 4.624 4.470 0.000 0.000 0.221 404 S C 0.333 175.062 174.600 0.214 0.000 0.987 404 S CA -0.423 57.947 58.200 0.284 0.000 0.929 404 S CB 0.062 63.335 63.200 0.122 0.000 0.832 404 S HN 0.714 nan 8.310 nan 0.000 0.492 405 D N 3.326 123.788 120.400 0.102 0.000 2.348 405 D HA 0.185 4.825 4.640 0.000 0.000 0.259 405 D C 1.335 177.467 176.300 -0.280 0.000 1.296 405 D CA 0.248 54.200 54.000 -0.079 0.000 0.931 405 D CB 1.044 41.819 40.800 -0.041 0.000 1.067 405 D HN 0.318 nan 8.370 nan 0.000 0.503 406 S N 1.657 116.908 115.700 -0.748 0.000 2.469 406 S HA -0.173 4.297 4.470 0.000 0.000 0.238 406 S C 1.474 175.803 174.600 -0.452 0.000 0.998 406 S CA 0.860 58.339 58.200 -1.201 0.000 0.957 406 S CB -0.274 62.281 63.200 -1.074 0.000 0.764 406 S HN 0.358 nan 8.310 nan 0.000 0.514 407 S N 0.409 115.958 115.700 -0.252 0.000 2.614 407 S HA 0.712 5.182 4.470 0.000 0.000 0.230 407 S C 0.308 174.874 174.600 -0.057 0.000 0.952 407 S CA -0.252 57.874 58.200 -0.124 0.000 0.949 407 S CB -0.019 63.121 63.200 -0.100 0.000 0.786 407 S HN 0.745 nan 8.310 nan 0.000 0.478 408 A N 2.499 125.301 122.820 -0.030 0.000 2.356 408 A HA 0.845 5.165 4.320 0.000 0.000 0.323 408 A C -2.747 174.882 177.584 0.076 0.000 1.119 408 A CA -2.165 49.886 52.037 0.023 0.000 0.790 408 A CB 0.745 19.762 19.000 0.028 0.000 1.273 408 A HN 0.297 nan 8.150 nan 0.000 0.452 409 P HA 0.193 nan 4.420 nan 0.000 0.272 409 P C -0.441 176.923 177.300 0.107 0.000 1.223 409 P CA 0.036 63.184 63.100 0.081 0.000 0.784 409 P CB 0.513 32.245 31.700 0.054 0.000 0.923 410 R N -1.679 118.889 120.500 0.113 0.000 3.936 410 R HA -0.191 4.149 4.340 0.000 0.000 0.366 410 R C 0.077 176.461 176.300 0.140 0.000 1.158 410 R CA 0.330 56.495 56.100 0.107 0.000 0.969 410 R CB -3.138 27.212 30.300 0.084 0.000 1.504 410 R HN 0.591 nan 8.270 nan 0.000 0.538 411 F N 2.639 122.615 119.950 0.044 0.000 2.578 411 F HA 0.168 4.695 4.527 -0.000 0.000 0.376 411 F C 0.453 176.298 175.800 0.075 0.000 1.085 411 F CA -0.485 57.540 58.000 0.042 0.000 1.260 411 F CB 0.439 39.452 39.000 0.021 0.000 1.095 411 F HN -0.023 nan 8.300 nan 0.000 0.573 412 D N 4.151 124.117 120.400 -0.725 0.000 2.440 412 D HA 0.119 4.759 4.640 0.000 0.000 0.239 412 D C 0.784 176.535 176.300 -0.915 0.000 1.084 412 D CA 0.032 53.698 54.000 -0.558 0.000 0.843 412 D CB 1.723 42.514 40.800 -0.015 0.000 1.097 412 D HN 0.653 nan 8.370 nan 0.000 0.531 413 S N 2.862 118.019 115.700 -0.905 0.000 2.465 413 S HA -0.220 4.250 4.470 0.000 0.000 0.241 413 S C 1.319 175.723 174.600 -0.327 0.000 1.000 413 S CA 0.979 58.844 58.200 -0.557 0.000 0.964 413 S CB -0.472 62.562 63.200 -0.277 0.000 0.763 413 S HN 0.590 nan 8.310 nan 0.000 0.512 414 H N -0.061 118.866 119.070 -0.239 0.000 2.491 414 H HA 0.158 4.714 4.556 -0.000 0.000 0.290 414 H C 1.522 176.602 175.328 -0.413 0.000 1.050 414 H CA 1.198 57.083 56.048 -0.273 0.000 1.309 414 H CB -0.309 29.308 29.762 -0.242 0.000 1.392 414 H HN 0.494 nan 8.280 nan 0.000 0.554 415 c N -0.038 118.412 118.600 -0.249 0.000 2.673 415 c HA 0.439 5.009 4.570 0.000 0.000 0.274 415 c C 2.135 176.190 174.090 -0.058 0.000 1.276 415 c CA 0.492 56.695 56.329 -0.210 0.000 1.701 415 c CB -1.007 41.409 42.510 -0.157 0.000 1.836 415 c HN 0.618 nan 8.230 nan 0.000 0.596 416 A N -0.317 122.486 122.820 -0.028 0.000 2.469 416 A HA 0.440 4.760 4.320 0.000 0.000 0.245 416 A C 0.597 178.181 177.584 -0.001 0.000 1.221 416 A CA -0.077 51.996 52.037 0.061 0.000 0.946 416 A CB 0.002 19.132 19.000 0.216 0.000 1.049 416 A HN 0.505 nan 8.150 nan 0.000 0.529 417 L N -0.371 120.817 121.223 -0.059 0.000 2.476 417 L HA 0.127 4.467 4.340 0.000 0.000 0.264 417 L C -1.329 175.511 176.870 -0.050 0.000 1.224 417 L CA -1.467 53.335 54.840 -0.064 0.000 0.821 417 L CB 0.270 42.272 42.059 -0.096 0.000 1.101 417 L HN 0.030 nan 8.230 nan 0.000 0.488 418 P HA -0.160 nan 4.420 nan 0.000 0.218 418 P C 0.393 177.661 177.300 -0.054 0.000 1.148 418 P CA 1.114 64.191 63.100 -0.039 0.000 0.822 418 P CB 0.012 31.692 31.700 -0.034 0.000 0.784 419 D N -1.358 118.996 120.400 -0.077 0.000 2.336 419 D HA 0.162 4.802 4.640 0.000 0.000 0.228 419 D C 0.119 176.348 176.300 -0.119 0.000 1.120 419 D CA -0.334 53.603 54.000 -0.105 0.000 0.839 419 D CB -0.609 40.112 40.800 -0.132 0.000 0.932 419 D HN 0.004 nan 8.370 nan 0.000 0.509 420 A N 0.657 123.424 122.820 -0.088 0.000 2.287 420 A HA 0.513 4.833 4.320 0.000 0.000 0.317 420 A C -0.506 177.088 177.584 0.017 0.000 1.220 420 A CA -0.843 51.152 52.037 -0.070 0.000 0.835 420 A CB 0.692 19.625 19.000 -0.113 0.000 1.180 420 A HN 0.254 nan 8.150 nan 0.000 0.500 421 L N 2.225 123.502 121.223 0.089 0.000 2.499 421 L HA 0.240 4.580 4.340 0.000 0.000 0.273 421 L C 0.260 177.319 176.870 0.315 0.000 1.195 421 L CA 1.387 56.327 54.840 0.167 0.000 0.882 421 L CB 0.281 42.426 42.059 0.143 0.000 1.133 421 L HN 0.799 nan 8.230 nan 0.000 0.483 422 Q N 5.040 124.989 119.800 0.248 0.000 2.451 422 Q HA 0.578 4.918 4.340 0.000 0.000 0.281 422 Q C -2.335 173.775 176.000 0.183 0.000 1.099 422 Q CA -1.803 54.115 55.803 0.193 0.000 0.806 422 Q CB 1.585 30.373 28.738 0.083 0.000 1.419 422 Q HN 0.553 nan 8.270 nan 0.000 0.427 423 P HA 0.356 nan 4.420 nan 0.000 0.280 423 P C -1.594 175.527 177.300 -0.298 0.000 1.244 423 P CA -0.305 62.768 63.100 -0.044 0.000 0.784 423 P CB 1.077 32.745 31.700 -0.053 0.000 0.913 424 A N 5.160 127.771 122.820 -0.347 0.000 2.304 424 A HA 0.666 4.986 4.320 0.000 0.000 0.323 424 A C -2.263 175.057 177.584 -0.441 0.000 1.195 424 A CA -1.752 49.849 52.037 -0.727 0.000 0.826 424 A CB 0.778 19.590 19.000 -0.312 0.000 1.184 424 A HN 0.426 nan 8.150 nan 0.000 0.496 425 P HA 0.121 nan 4.420 nan 0.000 0.289 425 P C -0.595 176.641 177.300 -0.107 0.000 1.299 425 P CA -0.342 62.626 63.100 -0.220 0.000 0.766 425 P CB 0.444 32.033 31.700 -0.185 0.000 1.226 426 Q N -0.815 118.966 119.800 -0.032 0.000 2.428 426 Q HA 0.189 4.529 4.340 0.000 0.000 0.276 426 Q C 0.272 176.285 176.000 0.021 0.000 1.059 426 Q CA 0.304 56.116 55.803 0.014 0.000 0.923 426 Q CB -0.135 28.624 28.738 0.035 0.000 1.283 426 Q HN 0.515 nan 8.270 nan 0.000 0.447 427 A N 0.692 123.538 122.820 0.043 0.000 2.540 427 A HA 0.376 4.696 4.320 0.000 0.000 0.239 427 A C 1.265 178.877 177.584 0.046 0.000 1.061 427 A CA 0.864 52.927 52.037 0.044 0.000 0.758 427 A CB -0.449 18.593 19.000 0.070 0.000 0.991 427 A HN 0.981 nan 8.150 nan 0.000 0.502 428 G N 0.858 109.674 108.800 0.027 0.000 2.284 428 G HA2 0.107 4.067 3.960 0.000 0.000 0.247 428 G HA3 0.107 4.067 3.960 0.000 0.000 0.247 428 G C 0.712 175.704 174.900 0.154 0.000 1.012 428 G CA 0.602 45.746 45.100 0.072 0.000 0.618 428 G HN 2.228 nan 8.290 nan 0.000 0.521 429 A N 0.410 123.305 122.820 0.125 0.000 2.332 429 A HA 0.490 4.811 4.320 0.000 0.000 0.258 429 A C 0.418 178.135 177.584 0.223 0.000 1.087 429 A CA 0.089 52.225 52.037 0.165 0.000 0.802 429 A CB 0.254 19.312 19.000 0.097 0.000 1.042 429 A HN 0.894 nan 8.150 nan 0.000 0.489 430 W N 2.277 123.618 121.300 0.068 0.000 2.251 430 W HA 0.309 4.969 4.660 -0.000 0.000 0.327 430 W C -1.402 175.228 176.519 0.185 0.000 1.361 430 W CA 0.108 57.513 57.345 0.099 0.000 1.234 430 W CB 0.684 30.156 29.460 0.020 0.000 1.212 430 W HN 0.468 nan 8.180 nan 0.000 0.557 431 F N 6.877 126.515 119.950 -0.520 0.000 2.453 431 F HA 0.105 4.632 4.527 0.000 0.000 0.358 431 F C 1.115 176.694 175.800 -0.368 0.000 1.129 431 F CA -1.232 56.594 58.000 -0.288 0.000 1.200 431 F CB 0.334 39.215 39.000 -0.197 0.000 1.431 431 F HN 0.454 nan 8.300 nan 0.000 0.503 432 Q N 4.243 124.131 119.800 0.146 0.000 2.062 432 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 432 Q C 1.996 178.084 176.000 0.147 0.000 0.996 432 Q CA 2.720 58.658 55.803 0.226 0.000 0.859 432 Q CB -0.234 28.722 28.738 0.362 0.000 0.920 432 Q HN 0.672 nan 8.270 nan 0.000 0.415 433 A N -1.037 121.862 122.820 0.132 0.000 1.978 433 A HA -0.206 4.114 4.320 0.000 0.000 0.220 433 A C 2.050 179.416 177.584 -0.362 0.000 1.170 433 A CA 1.621 53.622 52.037 -0.060 0.000 0.636 433 A CB -1.009 18.027 19.000 0.060 0.000 0.810 433 A HN 0.628 nan 8.150 nan 0.000 0.448 434 Y N -1.580 118.208 120.300 -0.853 0.000 2.263 434 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 434 Y C 1.976 177.617 175.900 -0.432 0.000 1.130 434 Y CA 1.663 59.280 58.100 -0.805 0.000 1.179 434 Y CB -0.336 37.473 38.460 -1.085 0.000 0.998 434 Y HN 0.369 nan 8.280 nan 0.000 0.532 435 F N -0.325 119.438 119.950 -0.311 0.000 2.095 435 F HA -0.226 4.301 4.527 0.000 0.000 0.298 435 F C 2.070 177.797 175.800 -0.121 0.000 1.104 435 F CA 1.717 59.614 58.000 -0.172 0.000 1.232 435 F CB -0.819 38.156 39.000 -0.042 0.000 0.987 435 F HN -0.147 nan 8.300 nan 0.000 0.475 436 V N 0.747 120.597 119.914 -0.107 0.000 2.407 436 V HA -0.338 3.782 4.120 0.000 0.000 0.248 436 V C 2.455 178.374 176.094 -0.293 0.000 1.055 436 V CA 2.250 64.450 62.300 -0.167 0.000 1.049 436 V CB -0.922 30.884 31.823 -0.029 0.000 0.662 436 V HN 0.520 nan 8.190 nan 0.000 0.455 437 Q N -0.255 119.306 119.800 -0.398 0.000 2.046 437 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 437 Q C 2.299 177.994 176.000 -0.509 0.000 0.975 437 Q CA 1.757 57.283 55.803 -0.462 0.000 0.836 437 Q CB -0.132 28.213 28.738 -0.655 0.000 0.896 437 Q HN 0.606 nan 8.270 nan 0.000 0.428 438 L N 0.415 121.220 121.223 -0.697 0.000 2.046 438 L HA -0.215 4.125 4.340 0.000 0.000 0.208 438 L C 2.556 179.099 176.870 -0.545 0.000 1.077 438 L CA 0.694 55.019 54.840 -0.859 0.000 0.747 438 L CB -0.495 40.679 42.059 -1.475 0.000 0.896 438 L HN 0.331 nan 8.230 nan 0.000 0.432 439 L N -0.553 120.443 121.223 -0.378 0.000 2.027 439 L HA -0.166 4.174 4.340 0.000 0.000 0.206 439 L C 2.472 179.359 176.870 0.029 0.000 1.074 439 L CA 2.058 56.897 54.840 -0.002 0.000 0.745 439 L CB -0.766 41.146 42.059 -0.244 0.000 0.898 439 L HN 0.134 nan 8.230 nan 0.000 0.433 440 T N 0.332 114.831 114.554 -0.091 0.000 2.720 440 T HA -0.121 4.229 4.350 0.000 0.000 0.268 440 T C 1.336 176.014 174.700 -0.037 0.000 1.037 440 T CA 1.642 63.709 62.100 -0.055 0.000 1.144 440 T CB -0.326 68.485 68.868 -0.096 0.000 0.864 440 T HN 0.358 nan 8.240 nan 0.000 0.444 441 N N 1.421 120.072 118.700 -0.083 0.000 2.313 441 N HA 0.310 5.050 4.740 0.000 0.000 0.207 441 N C 0.199 175.710 175.510 0.001 0.000 1.141 441 N CA -0.106 52.906 53.050 -0.064 0.000 0.830 441 N CB -0.047 38.364 38.487 -0.127 0.000 1.008 441 N HN 0.375 nan 8.380 nan 0.000 0.481 442 A N 1.486 124.365 122.820 0.098 0.000 2.567 442 A HA 0.118 4.438 4.320 0.000 0.000 0.240 442 A C 0.394 178.034 177.584 0.093 0.000 1.053 442 A CA 0.276 52.446 52.037 0.220 0.000 0.755 442 A CB -0.203 19.077 19.000 0.465 0.000 0.978 442 A HN 0.327 nan 8.150 nan 0.000 0.507 443 N N 2.458 121.207 118.700 0.082 0.000 2.629 443 N HA 0.360 5.100 4.740 0.000 0.000 0.277 443 N C -3.130 172.391 175.510 0.018 0.000 1.188 443 N CA -1.389 51.674 53.050 0.021 0.000 0.835 443 N CB 2.065 40.564 38.487 0.020 0.000 1.420 443 N HN 0.355 nan 8.380 nan 0.000 0.542 444 P HA 0.043 nan 4.420 nan 0.000 0.268 444 P C -0.024 177.153 177.300 -0.205 0.000 1.205 444 P CA -0.050 62.980 63.100 -0.117 0.000 0.771 444 P CB 0.904 32.513 31.700 -0.150 0.000 0.858 445 S N 1.351 116.967 115.700 -0.141 0.000 2.579 445 S HA 0.156 4.626 4.470 0.000 0.000 0.275 445 S C 0.564 175.030 174.600 -0.224 0.000 1.345 445 S CA -0.232 57.908 58.200 -0.099 0.000 1.031 445 S CB -0.320 62.871 63.200 -0.015 0.000 0.892 445 S HN 0.300 nan 8.310 nan 0.000 0.529 446 F N 1.602 121.589 119.950 0.062 0.000 2.653 446 F HA 0.398 4.925 4.527 0.000 0.000 0.288 446 F C 0.882 176.704 175.800 0.038 0.000 1.121 446 F CA -0.129 57.900 58.000 0.050 0.000 1.384 446 F CB -0.000 39.036 39.000 0.060 0.000 1.115 446 F HN 0.328 nan 8.300 nan 0.000 0.599 447 L N 0.000 121.342 121.223 0.199 0.000 2.949 447 L HA 0.000 4.340 4.340 0.000 0.000 0.249 447 L CA 0.000 54.912 54.840 0.120 0.000 0.813 447 L CB 0.000 42.115 42.059 0.093 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502