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 1t7d_1_B DATA FIRST_RESID 80 DATA SEQUENCE IYEPFQIPSG SMMPTLLIGD FILVEKFAXX XXXXXXXXXX XETGHPKRGD DATA SEQUENCE IVVFKYPEDP KLDYIKRAVG LPGDKVTYDP VSKELTIQPG cSSGQAcENA DATA SEQUENCE LPVTYSNVEP SDFVQTFSXX XXXXXXSGFF EVPKNETKEN GIRLSERKET DATA SEQUENCE LGDVTHRILT VPIAQDQVGM YYQQPGQQLA TWIVPPGQYF MMGDNRDNSA DATA SEQUENCE DSRYWGFVPE ANLVGRATAI WMSFDKQEGE WPTGLRLSRI GGIH 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 80 I HA 0.000 nan 4.170 nan 0.000 0.288 80 I C 0.000 176.014 176.117 -0.172 0.000 1.063 80 I CA 0.000 61.305 61.300 0.008 0.000 1.566 80 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 81 Y N 2.650 122.934 120.300 -0.027 0.000 2.659 81 Y HA 0.753 5.303 4.550 -0.000 0.000 0.333 81 Y C -0.154 175.737 175.900 -0.015 0.000 1.064 81 Y CA -0.937 57.151 58.100 -0.019 0.000 1.141 81 Y CB 1.615 40.052 38.460 -0.038 0.000 1.316 81 Y HN 0.417 nan 8.280 nan 0.000 0.509 82 E N 1.996 122.311 120.200 0.190 0.000 2.347 82 E HA 0.315 4.665 4.350 -0.000 0.000 0.285 82 E C -3.172 173.529 176.600 0.168 0.000 0.925 82 E CA -2.200 54.259 56.400 0.098 0.000 0.779 82 E CB 2.545 32.304 29.700 0.099 0.000 1.233 82 E HN 0.223 nan 8.360 nan 0.000 0.414 83 P HA 0.377 nan 4.420 nan 0.000 0.288 83 P C -1.131 176.254 177.300 0.142 0.000 1.267 83 P CA -0.315 62.964 63.100 0.299 0.000 0.815 83 P CB 0.739 32.583 31.700 0.240 0.000 0.989 84 F N -0.133 120.005 119.950 0.314 0.000 2.613 84 F HA 0.438 4.964 4.527 -0.000 0.000 0.314 84 F C 0.539 176.336 175.800 -0.006 0.000 1.075 84 F CA -0.670 57.401 58.000 0.118 0.000 0.945 84 F CB 2.486 41.497 39.000 0.019 0.000 1.310 84 F HN 0.249 nan 8.300 nan 0.000 0.467 85 Q N 2.085 121.883 119.800 -0.003 0.000 2.274 85 Q HA 0.522 4.862 4.340 -0.000 0.000 0.260 85 Q C -1.477 174.329 176.000 -0.323 0.000 0.974 85 Q CA -0.749 54.769 55.803 -0.475 0.000 0.876 85 Q CB 1.425 29.828 28.738 -0.558 0.000 1.297 85 Q HN 0.489 nan 8.270 nan 0.000 0.446 86 I N 7.123 127.441 120.570 -0.420 0.000 2.310 86 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 86 I C -1.744 174.189 176.117 -0.307 0.000 1.073 86 I CA -2.383 58.733 61.300 -0.306 0.000 1.216 86 I CB 0.721 38.556 38.000 -0.275 0.000 1.415 86 I HN 0.646 nan 8.210 nan 0.000 0.480 87 P HA -0.007 nan 4.420 nan 0.000 0.222 87 P C 0.528 177.701 177.300 -0.210 0.000 1.157 87 P CA 0.619 63.576 63.100 -0.238 0.000 0.816 87 P CB 0.701 32.273 31.700 -0.212 0.000 0.813 88 S N -1.229 114.335 115.700 -0.226 0.000 2.704 88 S HA 0.621 5.091 4.470 -0.000 0.000 0.305 88 S C 1.024 175.467 174.600 -0.261 0.000 1.107 88 S CA -0.204 57.873 58.200 -0.206 0.000 0.993 88 S CB 1.123 64.195 63.200 -0.213 0.000 1.110 88 S HN 0.027 nan 8.310 nan 0.000 0.534 89 G N 0.351 108.977 108.800 -0.289 0.000 3.448 89 G HA2 0.178 4.138 3.960 -0.000 0.000 0.261 89 G HA3 0.178 4.138 3.960 -0.000 0.000 0.261 89 G C 1.012 175.656 174.900 -0.426 0.000 1.173 89 G CA 0.211 45.003 45.100 -0.513 0.000 0.835 89 G HN 0.969 nan 8.290 nan 0.000 0.534 90 S N -0.256 115.275 115.700 -0.282 0.000 2.500 90 S HA 0.033 4.502 4.470 -0.000 0.000 0.239 90 S C 1.677 176.159 174.600 -0.196 0.000 0.989 90 S CA 0.591 58.665 58.200 -0.210 0.000 0.951 90 S CB -0.102 62.982 63.200 -0.193 0.000 0.759 90 S HN 0.151 nan 8.310 nan 0.000 0.523 91 M N 0.695 120.153 119.600 -0.236 0.000 2.496 91 M HA 0.451 4.931 4.480 -0.000 0.000 0.330 91 M C -0.167 176.000 176.300 -0.222 0.000 1.133 91 M CA -0.025 55.160 55.300 -0.193 0.000 0.964 91 M CB -0.373 32.121 32.600 -0.176 0.000 1.401 91 M HN 0.365 nan 8.290 nan 0.000 0.520 92 M N 2.424 121.829 119.600 -0.325 0.000 2.248 92 M HA 0.051 4.530 4.480 -0.000 0.000 0.337 92 M C -1.060 175.095 176.300 -0.242 0.000 1.121 92 M CA -0.522 54.534 55.300 -0.406 0.000 1.155 92 M CB 0.382 32.561 32.600 -0.701 0.000 1.514 92 M HN -0.145 nan 8.290 nan 0.000 0.452 93 P HA 0.026 nan 4.420 nan 0.000 0.245 93 P C 0.851 178.088 177.300 -0.106 0.000 1.203 93 P CA 0.829 63.818 63.100 -0.185 0.000 0.792 93 P CB -0.046 31.679 31.700 0.042 0.000 0.997 94 T N 0.489 114.992 114.554 -0.086 0.000 2.685 94 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 94 T C 0.727 175.361 174.700 -0.110 0.000 1.034 94 T CA 1.228 63.276 62.100 -0.087 0.000 1.149 94 T CB -0.337 68.483 68.868 -0.081 0.000 0.860 94 T HN 0.013 nan 8.240 nan 0.000 0.449 95 L N 0.602 121.737 121.223 -0.148 0.000 2.409 95 L HA 0.523 4.862 4.340 -0.000 0.000 0.272 95 L C -0.599 176.141 176.870 -0.216 0.000 0.980 95 L CA -0.462 54.283 54.840 -0.159 0.000 0.826 95 L CB 1.776 43.738 42.059 -0.162 0.000 1.268 95 L HN 0.114 nan 8.230 nan 0.000 0.407 96 L N 3.183 124.293 121.223 -0.189 0.000 2.358 96 L HA 0.569 4.908 4.340 -0.000 0.000 0.268 96 L C 0.034 176.775 176.870 -0.215 0.000 1.032 96 L CA -1.014 53.691 54.840 -0.224 0.000 0.805 96 L CB 1.556 43.541 42.059 -0.123 0.000 1.253 96 L HN 0.382 nan 8.230 nan 0.000 0.452 97 I N 1.264 121.698 120.570 -0.226 0.000 2.598 97 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 97 I C 1.081 177.107 176.117 -0.152 0.000 1.140 97 I CA 0.971 62.149 61.300 -0.204 0.000 1.420 97 I CB 0.505 38.396 38.000 -0.182 0.000 1.387 97 I HN 0.965 nan 8.210 nan 0.000 0.553 98 G N 3.922 112.606 108.800 -0.193 0.000 2.201 98 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.212 98 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.212 98 G C 0.002 174.849 174.900 -0.088 0.000 0.994 98 G CA -0.578 44.456 45.100 -0.109 0.000 0.644 98 G HN 0.542 nan 8.290 nan 0.000 0.508 99 D N -0.239 120.045 120.400 -0.194 0.000 2.357 99 D HA 0.606 5.246 4.640 -0.000 0.000 0.242 99 D C -0.256 175.796 176.300 -0.413 0.000 1.153 99 D CA 0.408 54.301 54.000 -0.177 0.000 0.918 99 D CB 0.456 41.157 40.800 -0.165 0.000 1.181 99 D HN 0.054 nan 8.370 nan 0.000 0.435 100 F N 0.830 120.571 119.950 -0.349 0.000 2.539 100 F HA 0.360 4.886 4.527 -0.000 0.000 0.328 100 F C 0.256 175.765 175.800 -0.486 0.000 1.148 100 F CA -0.926 56.739 58.000 -0.559 0.000 0.940 100 F CB 0.918 39.157 39.000 -1.269 0.000 1.194 100 F HN 0.128 nan 8.300 nan 0.000 0.438 101 I N 1.062 121.687 120.570 0.092 0.000 2.822 101 I HA 0.720 4.890 4.170 -0.000 0.000 0.312 101 I C -1.554 174.936 176.117 0.623 0.000 1.011 101 I CA -1.239 60.232 61.300 0.285 0.000 1.105 101 I CB 1.850 39.939 38.000 0.148 0.000 1.291 101 I HN 0.350 nan 8.210 nan 0.000 0.474 102 L N 4.495 126.017 121.223 0.497 0.000 2.298 102 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 102 L C -0.672 176.385 176.870 0.311 0.000 1.013 102 L CA -0.393 54.698 54.840 0.418 0.000 0.824 102 L CB 1.496 43.756 42.059 0.335 0.000 1.221 102 L HN 0.500 nan 8.230 nan 0.000 0.418 103 V N 4.302 124.395 119.914 0.298 0.000 2.435 103 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 103 V C 0.022 176.106 176.094 -0.016 0.000 1.030 103 V CA -0.766 61.609 62.300 0.126 0.000 0.881 103 V CB 1.696 33.594 31.823 0.124 0.000 0.983 103 V HN 0.698 nan 8.190 nan 0.000 0.445 104 E N 4.467 124.538 120.200 -0.216 0.000 2.046 104 E HA 0.223 4.573 4.350 -0.000 0.000 0.279 104 E C -0.322 176.007 176.600 -0.452 0.000 0.989 104 E CA -0.724 55.376 56.400 -0.499 0.000 0.798 104 E CB 0.512 29.939 29.700 -0.454 0.000 1.086 104 E HN 0.431 nan 8.360 nan 0.000 0.399 105 K N 3.419 123.609 120.400 -0.350 0.000 2.524 105 K HA -0.087 4.233 4.320 -0.000 0.000 0.279 105 K C 0.604 177.063 176.600 -0.235 0.000 0.993 105 K CA 0.571 56.716 56.287 -0.237 0.000 1.030 105 K CB 0.277 32.711 32.500 -0.110 0.000 0.891 105 K HN 0.627 nan 8.250 nan 0.000 0.488 106 F N 0.710 120.631 119.950 -0.049 0.000 2.325 106 F HA -0.107 4.420 4.527 0.000 0.000 0.299 106 F C 1.275 177.061 175.800 -0.023 0.000 1.090 106 F CA 0.915 58.894 58.000 -0.036 0.000 1.392 106 F CB 0.395 39.373 39.000 -0.036 0.000 1.053 106 F HN 0.668 nan 8.300 nan 0.000 0.521 122 T N 1.884 116.497 114.554 0.098 0.000 2.997 122 T HA 0.570 4.920 4.350 -0.000 0.000 0.311 122 T C 0.791 175.613 174.700 0.203 0.000 1.079 122 T CA 0.256 62.436 62.100 0.133 0.000 0.982 122 T CB 0.306 69.231 68.868 0.094 0.000 1.032 122 T HN 1.049 nan 8.240 nan 0.000 0.581 123 G N 1.985 110.914 108.800 0.215 0.000 2.690 123 G HA2 0.192 4.152 3.960 -0.000 0.000 0.239 123 G HA3 0.192 4.152 3.960 -0.000 0.000 0.239 123 G C -0.353 174.691 174.900 0.241 0.000 1.233 123 G CA -0.409 44.831 45.100 0.233 0.000 0.847 123 G HN 0.767 nan 8.290 nan 0.000 0.588 124 H N 0.232 119.234 119.070 -0.112 0.000 2.595 124 H HA 0.307 4.862 4.556 -0.001 0.000 0.346 124 H C -1.971 173.193 175.328 -0.272 0.000 1.181 124 H CA -1.689 54.187 56.048 -0.287 0.000 1.242 124 H CB 1.595 31.302 29.762 -0.092 0.000 1.652 124 H HN 0.284 nan 8.280 nan 0.000 0.548 125 P HA 0.076 nan 4.420 nan 0.000 0.274 125 P C -0.777 176.591 177.300 0.115 0.000 1.231 125 P CA -0.346 62.713 63.100 -0.068 0.000 0.790 125 P CB 0.882 32.420 31.700 -0.270 0.000 0.951 126 K N 1.984 122.467 120.400 0.138 0.000 2.182 126 K HA 0.302 4.622 4.320 -0.000 0.000 0.262 126 K C -0.055 176.616 176.600 0.119 0.000 0.957 126 K CA -0.931 55.429 56.287 0.122 0.000 0.842 126 K CB 1.082 33.646 32.500 0.107 0.000 1.099 126 K HN 0.297 nan 8.250 nan 0.000 0.438 127 R N 2.110 122.677 120.500 0.112 0.000 2.486 127 R HA -0.062 4.278 4.340 -0.000 0.000 0.303 127 R C 0.544 176.897 176.300 0.090 0.000 0.958 127 R CA 2.024 58.187 56.100 0.106 0.000 1.077 127 R CB -0.276 30.078 30.300 0.090 0.000 0.921 127 R HN 1.015 nan 8.270 nan 0.000 0.406 128 G N 3.032 111.879 108.800 0.079 0.000 2.213 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 128 G C -0.366 174.551 174.900 0.029 0.000 0.992 128 G CA 0.071 45.201 45.100 0.050 0.000 0.632 128 G HN 0.660 nan 8.290 nan 0.000 0.511 129 D N 0.606 121.044 120.400 0.063 0.000 2.414 129 D HA 0.408 5.048 4.640 -0.000 0.000 0.242 129 D C 1.071 177.394 176.300 0.039 0.000 1.129 129 D CA 0.119 54.161 54.000 0.070 0.000 0.885 129 D CB 0.672 41.547 40.800 0.125 0.000 1.198 129 D HN 0.353 nan 8.370 nan 0.000 0.437 130 I N 2.163 122.745 120.570 0.020 0.000 2.337 130 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 130 I C -0.187 175.943 176.117 0.022 0.000 1.046 130 I CA -0.452 60.846 61.300 -0.004 0.000 1.324 130 I CB 0.664 38.642 38.000 -0.036 0.000 1.409 130 I HN -0.113 nan 8.210 nan 0.000 0.494 131 V N 7.364 127.323 119.914 0.075 0.000 2.628 131 V HA 0.407 4.526 4.120 -0.000 0.000 0.306 131 V C -0.018 176.176 176.094 0.167 0.000 1.045 131 V CA -0.763 61.615 62.300 0.130 0.000 0.905 131 V CB 2.488 34.434 31.823 0.205 0.000 0.997 131 V HN 0.349 nan 8.190 nan 0.000 0.436 132 V N 5.415 125.348 119.914 0.031 0.000 2.435 132 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 132 V C -0.511 175.617 176.094 0.057 0.000 1.030 132 V CA -0.250 61.958 62.300 -0.154 0.000 0.881 132 V CB 1.187 32.695 31.823 -0.526 0.000 0.983 132 V HN 0.815 nan 8.190 nan 0.000 0.445 133 F N 2.465 122.377 119.950 -0.063 0.000 2.685 133 F HA 0.773 5.300 4.527 -0.000 0.000 0.315 133 F C -0.778 175.014 175.800 -0.013 0.000 1.126 133 F CA -1.887 56.101 58.000 -0.020 0.000 0.950 133 F CB 1.233 40.231 39.000 -0.003 0.000 1.360 133 F HN 0.094 nan 8.300 nan 0.000 0.469 134 K N 1.316 121.801 120.400 0.141 0.000 2.349 134 K HA 0.194 4.514 4.320 -0.000 0.000 0.288 134 K C -1.180 175.438 176.600 0.029 0.000 1.058 134 K CA -0.296 56.005 56.287 0.023 0.000 0.953 134 K CB -0.063 32.455 32.500 0.030 0.000 0.997 134 K HN 0.609 nan 8.250 nan 0.000 0.477 135 Y N 6.054 126.122 120.300 -0.387 0.000 2.677 135 Y HA 0.019 4.569 4.550 -0.000 0.000 0.335 135 Y C -1.777 173.824 175.900 -0.499 0.000 1.162 135 Y CA -2.091 55.572 58.100 -0.728 0.000 1.483 135 Y CB 0.360 38.124 38.460 -1.160 0.000 1.209 135 Y HN 0.652 nan 8.280 nan 0.000 0.528 136 P HA -0.246 nan 4.420 nan 0.000 0.214 136 P C 1.309 178.160 177.300 -0.749 0.000 1.169 136 P CA 2.281 65.022 63.100 -0.599 0.000 0.908 136 P CB 0.310 31.721 31.700 -0.481 0.000 0.791 137 E N -0.953 118.485 120.200 -1.271 0.000 2.171 137 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 137 E C 0.426 176.683 176.600 -0.571 0.000 0.997 137 E CA 1.255 57.108 56.400 -0.912 0.000 0.810 137 E CB -0.500 28.566 29.700 -1.057 0.000 0.738 137 E HN 0.290 nan 8.360 nan 0.000 0.467 138 D N -1.098 118.954 120.400 -0.580 0.000 2.472 138 D HA 0.080 4.720 4.640 -0.000 0.000 0.248 138 D C -2.196 174.032 176.300 -0.120 0.000 1.271 138 D CA -1.852 52.043 54.000 -0.174 0.000 0.888 138 D CB 1.016 41.832 40.800 0.026 0.000 1.337 138 D HN -0.198 nan 8.370 nan 0.000 0.526 139 P HA -0.124 nan 4.420 nan 0.000 0.234 139 P C 0.770 178.049 177.300 -0.035 0.000 1.162 139 P CA 0.485 63.532 63.100 -0.088 0.000 0.759 139 P CB 0.344 31.995 31.700 -0.082 0.000 0.813 140 K N -1.161 119.226 120.400 -0.022 0.000 2.366 140 K HA 0.038 4.357 4.320 -0.000 0.000 0.198 140 K C 0.454 177.062 176.600 0.014 0.000 1.044 140 K CA 0.293 56.579 56.287 -0.001 0.000 0.973 140 K CB -0.010 32.489 32.500 -0.000 0.000 0.767 140 K HN 0.169 nan 8.250 nan 0.000 0.475 141 L N 1.392 122.628 121.223 0.021 0.000 2.325 141 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 141 L C -0.296 176.586 176.870 0.021 0.000 1.023 141 L CA -0.360 54.505 54.840 0.041 0.000 0.811 141 L CB 1.388 43.496 42.059 0.083 0.000 1.249 141 L HN -0.110 nan 8.230 nan 0.000 0.431 142 D N 1.750 122.166 120.400 0.026 0.000 2.232 142 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 142 D C -0.873 175.361 176.300 -0.111 0.000 1.093 142 D CA 0.033 53.996 54.000 -0.061 0.000 0.845 142 D CB 1.226 42.044 40.800 0.031 0.000 1.124 142 D HN 0.187 nan 8.370 nan 0.000 0.467 143 Y N 1.096 120.986 120.300 -0.684 0.000 2.487 143 Y HA 0.513 5.062 4.550 -0.000 0.000 0.337 143 Y C 0.113 175.513 175.900 -0.833 0.000 1.076 143 Y CA -1.049 56.565 58.100 -0.809 0.000 1.115 143 Y CB 1.627 39.444 38.460 -1.071 0.000 1.235 143 Y HN 0.250 nan 8.280 nan 0.000 0.468 144 I N 3.921 124.247 120.570 -0.406 0.000 2.466 144 I HA 0.439 4.608 4.170 -0.000 0.000 0.289 144 I C -1.339 174.750 176.117 -0.047 0.000 1.026 144 I CA -0.442 60.719 61.300 -0.231 0.000 1.078 144 I CB 0.716 38.560 38.000 -0.261 0.000 1.249 144 I HN 0.510 nan 8.210 nan 0.000 0.429 145 K N 5.757 126.248 120.400 0.153 0.000 2.556 145 K HA 0.435 4.755 4.320 -0.000 0.000 0.289 145 K C -1.378 175.281 176.600 0.099 0.000 1.040 145 K CA -0.964 55.415 56.287 0.153 0.000 0.894 145 K CB 1.967 34.662 32.500 0.326 0.000 1.547 145 K HN 0.556 nan 8.250 nan 0.000 0.417 146 R N 0.475 120.987 120.500 0.020 0.000 2.346 146 R HA 0.489 4.829 4.340 -0.000 0.000 0.311 146 R C -0.671 175.636 176.300 0.012 0.000 0.983 146 R CA -0.320 55.767 56.100 -0.022 0.000 0.880 146 R CB 1.260 31.482 30.300 -0.129 0.000 1.100 146 R HN 0.701 nan 8.270 nan 0.000 0.453 147 A N 4.418 127.259 122.820 0.035 0.000 2.457 147 A HA 0.188 4.508 4.320 -0.000 0.000 0.298 147 A C 0.663 178.313 177.584 0.110 0.000 1.288 147 A CA -0.435 51.649 52.037 0.078 0.000 0.956 147 A CB 0.441 19.496 19.000 0.092 0.000 1.135 147 A HN 0.660 nan 8.150 nan 0.000 0.535 148 V N 2.713 122.711 119.914 0.140 0.000 2.825 148 V HA 0.148 4.268 4.120 -0.000 0.000 0.246 148 V C 1.449 177.643 176.094 0.166 0.000 1.068 148 V CA 1.388 63.781 62.300 0.155 0.000 1.088 148 V CB 0.007 31.941 31.823 0.185 0.000 0.733 148 V HN 0.868 nan 8.190 nan 0.000 0.468 149 G N 0.501 109.435 108.800 0.224 0.000 2.487 149 G HA2 0.658 4.618 3.960 -0.000 0.000 0.314 149 G HA3 0.658 4.618 3.960 -0.000 0.000 0.314 149 G C -0.891 174.084 174.900 0.126 0.000 1.267 149 G CA -0.377 44.824 45.100 0.169 0.000 0.937 149 G HN 0.146 nan 8.290 nan 0.000 0.481 150 L N 2.323 123.566 121.223 0.033 0.000 2.400 150 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 150 L C -2.071 174.669 176.870 -0.217 0.000 1.061 150 L CA -2.252 52.523 54.840 -0.108 0.000 0.799 150 L CB 1.776 43.824 42.059 -0.018 0.000 1.240 150 L HN 0.231 nan 8.230 nan 0.000 0.461 151 P HA -0.007 nan 4.420 nan 0.000 0.262 151 P C 0.627 177.830 177.300 -0.162 0.000 1.182 151 P CA 1.192 64.114 63.100 -0.298 0.000 0.761 151 P CB 0.496 32.015 31.700 -0.302 0.000 0.795 152 G N 2.199 110.916 108.800 -0.138 0.000 2.241 152 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 152 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 152 G C 0.006 174.877 174.900 -0.048 0.000 0.998 152 G CA -0.266 44.785 45.100 -0.083 0.000 0.621 152 G HN 0.491 nan 8.290 nan 0.000 0.519 153 D N 0.719 121.095 120.400 -0.040 0.000 2.372 153 D HA 0.439 5.079 4.640 -0.000 0.000 0.243 153 D C 0.463 176.770 176.300 0.012 0.000 1.121 153 D CA 0.262 54.258 54.000 -0.007 0.000 0.898 153 D CB 1.079 41.883 40.800 0.006 0.000 1.202 153 D HN 0.392 nan 8.370 nan 0.000 0.428 154 K N 1.783 122.192 120.400 0.015 0.000 2.316 154 K HA 0.364 4.684 4.320 -0.000 0.000 0.267 154 K C -1.311 175.302 176.600 0.022 0.000 1.025 154 K CA -0.605 55.698 56.287 0.026 0.000 0.896 154 K CB 0.632 33.138 32.500 0.011 0.000 1.124 154 K HN 0.120 nan 8.250 nan 0.000 0.451 155 V N 3.442 123.369 119.914 0.023 0.000 2.472 155 V HA 0.359 4.479 4.120 -0.000 0.000 0.290 155 V C -0.102 176.052 176.094 0.100 0.000 1.037 155 V CA -0.508 61.783 62.300 -0.015 0.000 0.908 155 V CB 1.679 33.289 31.823 -0.355 0.000 0.985 155 V HN 0.805 nan 8.190 nan 0.000 0.454 156 T N 4.091 118.716 114.554 0.118 0.000 2.886 156 T HA 0.517 4.866 4.350 -0.000 0.000 0.292 156 T C -1.669 173.196 174.700 0.274 0.000 1.012 156 T CA -0.352 61.828 62.100 0.133 0.000 0.982 156 T CB 1.271 70.163 68.868 0.039 0.000 1.018 156 T HN 0.540 nan 8.240 nan 0.000 0.451 157 Y N 2.791 123.207 120.300 0.192 0.000 2.338 157 Y HA 0.416 4.966 4.550 -0.000 0.000 0.333 157 Y C -0.707 175.285 175.900 0.153 0.000 0.968 157 Y CA -1.425 56.802 58.100 0.211 0.000 1.123 157 Y CB 1.212 39.872 38.460 0.333 0.000 1.165 157 Y HN 0.518 nan 8.280 nan 0.000 0.452 158 D N 8.198 128.349 120.400 -0.416 0.000 2.347 158 D HA 0.242 4.882 4.640 -0.000 0.000 0.235 158 D C -2.144 173.811 176.300 -0.576 0.000 1.149 158 D CA -2.019 51.769 54.000 -0.352 0.000 0.850 158 D CB 2.180 42.826 40.800 -0.257 0.000 1.061 158 D HN 0.367 nan 8.370 nan 0.000 0.487 159 P HA -0.096 nan 4.420 nan 0.000 0.222 159 P C 1.364 178.595 177.300 -0.114 0.000 1.147 159 P CA 0.418 63.438 63.100 -0.135 0.000 0.790 159 P CB 0.565 32.265 31.700 0.001 0.000 0.780 160 V N -0.152 119.679 119.914 -0.139 0.000 2.341 160 V HA -0.132 3.987 4.120 -0.000 0.000 0.240 160 V C 2.391 178.418 176.094 -0.112 0.000 1.035 160 V CA 2.313 64.556 62.300 -0.095 0.000 1.033 160 V CB -1.459 30.315 31.823 -0.081 0.000 0.678 160 V HN 0.210 nan 8.190 nan 0.000 0.464 161 S N -0.918 114.683 115.700 -0.165 0.000 2.470 161 S HA -0.030 4.439 4.470 -0.000 0.000 0.225 161 S C 0.920 175.385 174.600 -0.226 0.000 1.006 161 S CA 0.408 58.502 58.200 -0.176 0.000 0.934 161 S CB -0.306 62.776 63.200 -0.195 0.000 0.778 161 S HN 0.569 nan 8.310 nan 0.000 0.517 162 K N 1.072 121.278 120.400 -0.323 0.000 3.239 162 K HA -0.124 4.196 4.320 -0.000 0.000 0.270 162 K C -1.100 175.329 176.600 -0.287 0.000 1.083 162 K CA 0.666 56.746 56.287 -0.346 0.000 0.782 162 K CB -1.683 30.818 32.500 0.002 0.000 1.290 162 K HN 0.673 nan 8.250 nan 0.000 0.474 163 E N 0.343 120.280 120.200 -0.439 0.000 2.288 163 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 163 E C -0.314 176.310 176.600 0.041 0.000 0.885 163 E CA -0.954 55.232 56.400 -0.358 0.000 0.767 163 E CB 1.892 31.213 29.700 -0.633 0.000 1.220 163 E HN 0.079 nan 8.360 nan 0.000 0.427 164 L N 1.040 122.484 121.223 0.368 0.000 2.399 164 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 164 L C -0.082 176.944 176.870 0.258 0.000 1.089 164 L CA -0.166 54.901 54.840 0.379 0.000 0.802 164 L CB 1.604 43.898 42.059 0.391 0.000 1.180 164 L HN 0.485 nan 8.230 nan 0.000 0.454 165 T N 2.899 117.563 114.554 0.185 0.000 2.991 165 T HA 0.600 4.950 4.350 -0.000 0.000 0.303 165 T C -0.702 174.054 174.700 0.093 0.000 1.015 165 T CA -0.308 61.866 62.100 0.123 0.000 1.007 165 T CB 1.046 69.961 68.868 0.080 0.000 1.034 165 T HN 0.243 nan 8.240 nan 0.000 0.446 166 I N 2.866 123.483 120.570 0.078 0.000 2.608 166 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 166 I C -0.393 175.747 176.117 0.039 0.000 1.049 166 I CA -0.859 60.474 61.300 0.054 0.000 1.063 166 I CB 2.425 40.461 38.000 0.059 0.000 1.248 166 I HN 0.396 nan 8.210 nan 0.000 0.424 167 Q N 6.063 125.879 119.800 0.026 0.000 2.414 167 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 167 Q C -2.561 173.445 176.000 0.011 0.000 0.974 167 Q CA -1.722 54.092 55.803 0.017 0.000 0.723 167 Q CB 2.433 31.178 28.738 0.012 0.000 1.281 167 Q HN 0.270 nan 8.270 nan 0.000 0.470 168 P HA -0.012 nan 4.420 nan 0.000 0.272 168 P C 0.689 177.986 177.300 -0.005 0.000 1.254 168 P CA 0.398 63.499 63.100 0.002 0.000 0.795 168 P CB 0.480 32.184 31.700 0.006 0.000 1.022 169 G N -0.428 108.364 108.800 -0.013 0.000 2.309 169 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.286 169 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.286 169 G C 0.745 175.635 174.900 -0.017 0.000 1.002 169 G CA 0.276 45.366 45.100 -0.017 0.000 0.786 169 G HN 0.652 nan 8.290 nan 0.000 0.511 170 c N 1.286 119.876 118.600 -0.016 0.000 2.313 170 c HA 0.420 4.989 4.570 -0.000 0.000 0.369 170 c C 2.635 176.712 174.090 -0.022 0.000 1.303 170 c CA 0.388 56.708 56.329 -0.015 0.000 1.666 170 c CB -2.060 40.445 42.510 -0.009 0.000 1.793 170 c HN 0.638 nan 8.230 nan 0.000 0.590 171 S N 1.130 116.813 115.700 -0.029 0.000 2.492 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.234 171 S C 1.776 176.357 174.600 -0.030 0.000 1.050 171 S CA 1.980 60.157 58.200 -0.037 0.000 1.203 171 S CB -0.486 62.692 63.200 -0.036 0.000 1.161 171 S HN 0.742 nan 8.310 nan 0.000 0.417 172 S N 0.757 116.443 115.700 -0.024 0.000 2.805 172 S HA 0.280 4.750 4.470 -0.000 0.000 0.230 172 S C 1.436 176.026 174.600 -0.016 0.000 0.968 172 S CA 0.549 58.737 58.200 -0.020 0.000 0.976 172 S CB -0.788 62.402 63.200 -0.017 0.000 0.787 172 S HN 0.896 nan 8.310 nan 0.000 0.533 173 G N 1.394 110.185 108.800 -0.016 0.000 2.180 173 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 173 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 173 G C 0.072 174.964 174.900 -0.013 0.000 0.989 173 G CA 0.627 45.719 45.100 -0.014 0.000 0.692 173 G HN 0.570 nan 8.290 nan 0.000 0.526 174 Q N -0.261 119.532 119.800 -0.013 0.000 2.584 174 Q HA 0.546 4.886 4.340 -0.000 0.000 0.218 174 Q C 1.243 177.236 176.000 -0.011 0.000 1.079 174 Q CA 0.056 55.852 55.803 -0.011 0.000 1.008 174 Q CB 0.329 29.060 28.738 -0.011 0.000 1.267 174 Q HN 0.876 nan 8.270 nan 0.000 0.586 175 A N 1.957 124.771 122.820 -0.010 0.000 3.051 175 A HA 0.136 4.456 4.320 -0.000 0.000 0.275 175 A C 0.493 178.072 177.584 -0.007 0.000 1.900 175 A CA -0.210 51.822 52.037 -0.008 0.000 1.496 175 A CB -1.876 17.119 19.000 -0.008 0.000 1.013 175 A HN 0.689 nan 8.150 nan 0.000 0.611 176 c N 1.576 120.171 118.600 -0.007 0.000 2.801 176 c HA 0.335 4.904 4.570 -0.000 0.000 0.376 176 c C 0.946 175.034 174.090 -0.003 0.000 1.323 176 c CA -0.632 55.693 56.329 -0.006 0.000 2.170 176 c CB -0.406 42.100 42.510 -0.007 0.000 2.650 176 c HN 0.871 nan 8.230 nan 0.000 0.736 177 E N 2.133 122.331 120.200 -0.002 0.000 2.485 177 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 177 E C -0.026 176.576 176.600 0.004 0.000 1.137 177 E CA -0.102 56.299 56.400 0.001 0.000 1.010 177 E CB 0.121 29.821 29.700 0.001 0.000 0.986 177 E HN 0.700 nan 8.360 nan 0.000 0.460 178 N N 0.024 118.728 118.700 0.006 0.000 2.283 178 N HA -0.020 4.720 4.740 -0.000 0.000 0.236 178 N C -0.350 175.168 175.510 0.013 0.000 1.252 178 N CA 0.693 53.748 53.050 0.009 0.000 0.856 178 N CB 0.174 38.667 38.487 0.009 0.000 1.099 178 N HN 0.668 nan 8.380 nan 0.000 0.444 179 A N 2.000 124.830 122.820 0.017 0.000 2.492 179 A HA 0.074 4.394 4.320 -0.000 0.000 0.254 179 A C 0.616 178.217 177.584 0.029 0.000 1.091 179 A CA -0.394 51.658 52.037 0.025 0.000 0.768 179 A CB 0.067 19.084 19.000 0.029 0.000 1.028 179 A HN 0.613 nan 8.150 nan 0.000 0.498 180 L N 4.490 125.733 121.223 0.033 0.000 2.540 180 L HA 0.169 4.509 4.340 -0.000 0.000 0.276 180 L C -2.051 174.843 176.870 0.041 0.000 1.212 180 L CA -1.159 53.703 54.840 0.035 0.000 0.893 180 L CB 0.465 42.548 42.059 0.040 0.000 1.138 180 L HN 0.418 nan 8.230 nan 0.000 0.491 181 P HA 0.035 nan 4.420 nan 0.000 0.263 181 P C -0.924 176.395 177.300 0.032 0.000 1.247 181 P CA 0.061 63.180 63.100 0.033 0.000 0.876 181 P CB 0.296 32.009 31.700 0.022 0.000 0.928 182 V N 4.571 124.517 119.914 0.054 0.000 2.313 182 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 182 V C 0.385 176.505 176.094 0.043 0.000 1.017 182 V CA -0.373 61.952 62.300 0.042 0.000 0.823 182 V CB 1.217 33.122 31.823 0.138 0.000 1.010 182 V HN 0.452 nan 8.190 nan 0.000 0.443 183 T N 2.231 116.732 114.554 -0.089 0.000 2.859 183 T HA 0.765 5.115 4.350 -0.000 0.000 0.281 183 T C -0.956 173.589 174.700 -0.258 0.000 1.005 183 T CA -0.615 61.452 62.100 -0.055 0.000 1.025 183 T CB 1.400 70.251 68.868 -0.029 0.000 0.977 183 T HN 0.321 nan 8.240 nan 0.000 0.458 184 Y N 0.872 121.179 120.300 0.013 0.000 2.446 184 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 184 Y C 0.894 176.798 175.900 0.007 0.000 0.984 184 Y CA -0.966 57.138 58.100 0.007 0.000 1.058 184 Y CB 2.133 40.603 38.460 0.016 0.000 1.220 184 Y HN 0.942 nan 8.280 nan 0.000 0.455 185 S N 1.773 117.547 115.700 0.124 0.000 2.681 185 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 185 S C -0.322 174.337 174.600 0.099 0.000 1.209 185 S CA -1.030 57.219 58.200 0.082 0.000 0.988 185 S CB 0.533 63.760 63.200 0.044 0.000 1.006 185 S HN 0.624 nan 8.310 nan 0.000 0.558 186 N N 0.958 119.699 118.700 0.068 0.000 2.483 186 N HA 0.158 4.898 4.740 -0.000 0.000 0.264 186 N C -0.262 175.285 175.510 0.063 0.000 1.197 186 N CA -0.177 52.909 53.050 0.060 0.000 0.927 186 N CB 0.417 38.930 38.487 0.044 0.000 1.065 186 N HN 0.504 nan 8.380 nan 0.000 0.461 187 V N 1.410 121.361 119.914 0.061 0.000 2.814 187 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 187 V C 0.805 176.933 176.094 0.057 0.000 1.089 187 V CA 0.619 62.957 62.300 0.064 0.000 1.212 187 V CB 0.073 31.929 31.823 0.054 0.000 0.912 187 V HN 0.765 nan 8.190 nan 0.000 0.497 188 E N 5.377 125.615 120.200 0.063 0.000 2.390 188 E HA 0.413 4.763 4.350 -0.000 0.000 0.280 188 E C -3.043 173.597 176.600 0.067 0.000 0.992 188 E CA -2.224 54.210 56.400 0.057 0.000 0.790 188 E CB 2.697 32.427 29.700 0.050 0.000 1.248 188 E HN 0.380 nan 8.360 nan 0.000 0.447 189 P HA -0.015 nan 4.420 nan 0.000 0.264 189 P C -0.446 176.901 177.300 0.078 0.000 1.193 189 P CA 0.295 63.437 63.100 0.070 0.000 0.763 189 P CB 0.819 32.551 31.700 0.053 0.000 0.810 190 S N 2.069 117.837 115.700 0.113 0.000 2.632 190 S HA 0.222 4.692 4.470 -0.000 0.000 0.267 190 S C 0.570 175.224 174.600 0.090 0.000 1.193 190 S CA -0.264 58.024 58.200 0.146 0.000 1.003 190 S CB 0.471 63.822 63.200 0.250 0.000 1.073 190 S HN 0.342 nan 8.310 nan 0.000 0.553 191 D N -0.241 120.173 120.400 0.024 0.000 2.363 191 D HA 0.320 4.959 4.640 -0.000 0.000 0.214 191 D C -0.773 175.240 176.300 -0.478 0.000 1.093 191 D CA 0.327 54.161 54.000 -0.276 0.000 0.837 191 D CB -0.101 40.412 40.800 -0.478 0.000 0.948 191 D HN 0.359 nan 8.370 nan 0.000 0.507 192 F N -0.251 119.751 119.950 0.086 0.000 2.611 192 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 192 F C 0.085 175.984 175.800 0.165 0.000 1.061 192 F CA -1.239 56.840 58.000 0.132 0.000 0.954 192 F CB 1.507 40.584 39.000 0.129 0.000 1.301 192 F HN -0.440 nan 8.300 nan 0.000 0.482 193 V N 0.893 121.065 119.914 0.431 0.000 2.686 193 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 193 V C -0.935 175.342 176.094 0.306 0.000 1.065 193 V CA -0.850 61.637 62.300 0.311 0.000 0.894 193 V CB 1.871 33.821 31.823 0.212 0.000 1.004 193 V HN 0.764 nan 8.190 nan 0.000 0.424 194 Q N 2.404 122.304 119.800 0.167 0.000 2.257 194 Q HA 0.624 4.964 4.340 -0.000 0.000 0.255 194 Q C -0.187 175.699 176.000 -0.191 0.000 0.920 194 Q CA -0.376 55.336 55.803 -0.153 0.000 0.927 194 Q CB 1.613 30.211 28.738 -0.233 0.000 1.229 194 Q HN 0.958 nan 8.270 nan 0.000 0.433 195 T N 0.090 114.455 114.554 -0.315 0.000 2.940 195 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 195 T C -0.578 173.836 174.700 -0.477 0.000 1.033 195 T CA -0.545 61.453 62.100 -0.170 0.000 1.033 195 T CB 0.813 69.685 68.868 0.008 0.000 1.079 195 T HN 0.369 nan 8.240 nan 0.000 0.496 196 F N -0.305 119.631 119.950 -0.023 0.000 2.654 196 F HA 0.847 5.374 4.527 -0.000 0.000 0.334 196 F C 0.549 176.340 175.800 -0.015 0.000 1.078 196 F CA -0.827 57.155 58.000 -0.029 0.000 0.986 196 F CB 2.273 41.257 39.000 -0.026 0.000 1.362 196 F HN 0.786 nan 8.300 nan 0.000 0.498 207 G N 2.876 111.342 108.800 -0.556 0.000 2.351 207 G HA2 0.339 4.298 3.960 -0.000 0.000 0.472 207 G HA3 0.339 4.298 3.960 -0.000 0.000 0.472 207 G C -1.583 172.892 174.900 -0.707 0.000 1.570 207 G CA -0.818 44.008 45.100 -0.457 0.000 0.921 207 G HN 0.549 nan 8.290 nan 0.000 0.674 208 F N 0.093 119.773 119.950 -0.450 0.000 2.551 208 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 208 F C -0.272 175.164 175.800 -0.607 0.000 1.089 208 F CA -0.796 57.033 58.000 -0.285 0.000 0.915 208 F CB 2.397 41.263 39.000 -0.223 0.000 1.186 208 F HN 0.387 nan 8.300 nan 0.000 0.456 209 F N 0.451 120.590 119.950 0.314 0.000 2.574 209 F HA 0.294 4.821 4.527 -0.000 0.000 0.313 209 F C -0.299 175.640 175.800 0.233 0.000 1.130 209 F CA -1.057 57.077 58.000 0.225 0.000 0.936 209 F CB 1.943 41.008 39.000 0.108 0.000 1.219 209 F HN 0.373 nan 8.300 nan 0.000 0.445 210 E N 2.730 123.086 120.200 0.260 0.000 2.180 210 E HA 0.556 4.906 4.350 -0.000 0.000 0.283 210 E C -1.460 175.125 176.600 -0.026 0.000 1.061 210 E CA -0.143 56.189 56.400 -0.115 0.000 0.861 210 E CB 0.743 30.333 29.700 -0.184 0.000 1.056 210 E HN 0.466 nan 8.360 nan 0.000 0.407 211 V N 6.269 126.142 119.914 -0.069 0.000 2.841 211 V HA 0.331 4.451 4.120 -0.000 0.000 0.310 211 V C -2.305 173.760 176.094 -0.049 0.000 1.090 211 V CA -2.150 60.142 62.300 -0.014 0.000 0.930 211 V CB 1.959 33.809 31.823 0.044 0.000 1.014 211 V HN 0.769 nan 8.190 nan 0.000 0.425 212 P HA 0.074 nan 4.420 nan 0.000 0.261 212 P C 0.634 177.923 177.300 -0.019 0.000 1.183 212 P CA 0.184 63.264 63.100 -0.032 0.000 0.761 212 P CB 0.323 32.011 31.700 -0.019 0.000 0.785 213 K N 2.632 123.020 120.400 -0.020 0.000 2.444 213 K HA -0.200 4.120 4.320 -0.000 0.000 0.200 213 K C 1.289 177.893 176.600 0.008 0.000 1.045 213 K CA 1.247 57.533 56.287 -0.001 0.000 0.934 213 K CB -0.280 32.220 32.500 0.000 0.000 0.756 213 K HN 0.563 nan 8.250 nan 0.000 0.477 214 N N 0.500 119.202 118.700 0.003 0.000 2.356 214 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 214 N C 0.102 175.615 175.510 0.006 0.000 1.075 214 N CA 0.218 53.272 53.050 0.006 0.000 0.889 214 N CB 0.274 38.763 38.487 0.002 0.000 0.999 214 N HN 0.175 nan 8.380 nan 0.000 0.464 215 E N 0.478 120.681 120.200 0.004 0.000 2.312 215 E HA 0.345 4.695 4.350 -0.000 0.000 0.259 215 E C -0.292 176.314 176.600 0.010 0.000 1.122 215 E CA -0.447 55.955 56.400 0.003 0.000 0.922 215 E CB 1.101 30.799 29.700 -0.004 0.000 1.109 215 E HN 0.322 nan 8.360 nan 0.000 0.442 216 T N -1.278 113.279 114.554 0.004 0.000 2.909 216 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 216 T C -0.691 174.002 174.700 -0.011 0.000 1.073 216 T CA -1.075 61.031 62.100 0.009 0.000 0.999 216 T CB 1.856 70.731 68.868 0.013 0.000 1.098 216 T HN 0.273 nan 8.240 nan 0.000 0.477 217 K N 0.991 121.384 120.400 -0.012 0.000 2.270 217 K HA 0.386 4.705 4.320 -0.000 0.000 0.255 217 K C -0.410 176.171 176.600 -0.031 0.000 0.936 217 K CA -0.666 55.589 56.287 -0.054 0.000 0.809 217 K CB 1.409 33.842 32.500 -0.111 0.000 1.131 217 K HN 0.703 nan 8.250 nan 0.000 0.427 218 E N 2.660 122.832 120.200 -0.045 0.000 2.415 218 E HA -0.063 4.287 4.350 -0.000 0.000 0.263 218 E C -0.302 176.298 176.600 -0.000 0.000 0.995 218 E CA 0.159 56.547 56.400 -0.020 0.000 0.915 218 E CB 0.188 29.871 29.700 -0.028 0.000 0.951 218 E HN 0.544 nan 8.360 nan 0.000 0.449 219 N N 0.913 119.633 118.700 0.033 0.000 2.741 219 N HA -0.149 4.590 4.740 -0.000 0.000 0.250 219 N C -0.401 175.202 175.510 0.154 0.000 1.115 219 N CA 1.271 54.370 53.050 0.082 0.000 0.724 219 N CB -0.995 37.538 38.487 0.078 0.000 1.090 219 N HN 0.658 nan 8.380 nan 0.000 0.558 220 G N -0.349 108.521 108.800 0.117 0.000 2.569 220 G HA2 0.757 4.717 3.960 -0.000 0.000 0.300 220 G HA3 0.757 4.717 3.960 -0.000 0.000 0.300 220 G C -0.970 174.029 174.900 0.166 0.000 1.269 220 G CA -0.531 44.660 45.100 0.152 0.000 0.959 220 G HN 0.168 nan 8.290 nan 0.000 0.478 221 I N -0.270 120.423 120.570 0.204 0.000 2.534 221 I HA 0.609 4.778 4.170 -0.000 0.000 0.288 221 I C -0.175 176.045 176.117 0.172 0.000 1.077 221 I CA -1.235 60.174 61.300 0.182 0.000 1.051 221 I CB 2.061 40.197 38.000 0.227 0.000 1.234 221 I HN 0.455 nan 8.210 nan 0.000 0.425 222 R N 7.047 127.630 120.500 0.138 0.000 2.449 222 R HA 0.410 4.749 4.340 -0.000 0.000 0.296 222 R C -1.434 174.960 176.300 0.156 0.000 1.047 222 R CA 0.213 56.398 56.100 0.141 0.000 1.018 222 R CB 0.014 30.376 30.300 0.103 0.000 0.962 222 R HN 0.713 nan 8.270 nan 0.000 0.428 223 L N 3.063 124.400 121.223 0.190 0.000 2.375 223 L HA 0.327 4.666 4.340 -0.000 0.000 0.271 223 L C 0.158 177.123 176.870 0.157 0.000 1.107 223 L CA -0.581 54.371 54.840 0.187 0.000 0.806 223 L CB 1.613 43.805 42.059 0.222 0.000 1.146 223 L HN 0.666 nan 8.230 nan 0.000 0.447 224 S N 1.207 116.988 115.700 0.136 0.000 2.475 224 S HA 0.233 4.703 4.470 -0.000 0.000 0.281 224 S C -0.278 174.393 174.600 0.120 0.000 1.198 224 S CA -0.566 57.704 58.200 0.116 0.000 1.063 224 S CB 1.264 64.523 63.200 0.099 0.000 0.972 224 S HN 0.542 nan 8.310 nan 0.000 0.486 225 E N 2.337 122.605 120.200 0.113 0.000 2.222 225 E HA 0.650 5.000 4.350 -0.000 0.000 0.272 225 E C -0.290 176.366 176.600 0.093 0.000 0.982 225 E CA -0.859 55.606 56.400 0.109 0.000 0.842 225 E CB 0.826 30.594 29.700 0.113 0.000 1.144 225 E HN 0.720 nan 8.360 nan 0.000 0.397 226 R N 1.606 122.158 120.500 0.086 0.000 2.739 226 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 226 R C -1.583 174.740 176.300 0.039 0.000 1.044 226 R CA -0.964 55.186 56.100 0.084 0.000 0.885 226 R CB 0.788 31.166 30.300 0.131 0.000 1.260 226 R HN 0.332 nan 8.270 nan 0.000 0.477 227 K N 1.295 121.699 120.400 0.006 0.000 2.130 227 K HA 0.258 4.577 4.320 -0.000 0.000 0.268 227 K C -0.923 175.543 176.600 -0.224 0.000 0.983 227 K CA -0.685 55.539 56.287 -0.104 0.000 0.893 227 K CB 1.787 34.245 32.500 -0.070 0.000 1.066 227 K HN 0.560 nan 8.250 nan 0.000 0.450 228 E N 1.429 121.357 120.200 -0.453 0.000 2.248 228 E HA 0.260 4.610 4.350 -0.000 0.000 0.267 228 E C -1.406 174.921 176.600 -0.454 0.000 0.877 228 E CA -0.620 55.373 56.400 -0.679 0.000 0.759 228 E CB 1.835 31.149 29.700 -0.643 0.000 1.182 228 E HN 0.399 nan 8.360 nan 0.000 0.418 229 T N 4.799 119.139 114.554 -0.357 0.000 2.815 229 T HA 0.330 4.679 4.350 -0.000 0.000 0.289 229 T C -0.148 174.508 174.700 -0.073 0.000 1.000 229 T CA -0.540 61.477 62.100 -0.139 0.000 0.958 229 T CB 0.392 69.200 68.868 -0.101 0.000 0.944 229 T HN 0.384 nan 8.240 nan 0.000 0.442 230 L N 4.003 125.243 121.223 0.028 0.000 2.449 230 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 230 L C 1.420 178.319 176.870 0.047 0.000 1.167 230 L CA -0.274 54.599 54.840 0.056 0.000 1.090 230 L CB -0.598 41.526 42.059 0.108 0.000 1.385 230 L HN 1.058 nan 8.230 nan 0.000 0.411 231 G N 2.626 111.442 108.800 0.027 0.000 4.257 231 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.270 231 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.270 231 G C 0.385 175.294 174.900 0.016 0.000 1.717 231 G CA 0.467 45.583 45.100 0.025 0.000 1.170 231 G HN 0.670 nan 8.290 nan 0.000 0.642 232 D N -0.464 119.949 120.400 0.021 0.000 2.473 232 D HA 0.433 5.072 4.640 -0.000 0.000 0.242 232 D C 0.938 177.246 176.300 0.013 0.000 1.106 232 D CA 0.711 54.718 54.000 0.011 0.000 0.854 232 D CB 0.445 41.250 40.800 0.009 0.000 1.192 232 D HN 1.179 nan 8.370 nan 0.000 0.503 233 V N 1.540 121.476 119.914 0.036 0.000 2.389 233 V HA 0.432 4.552 4.120 -0.000 0.000 0.264 233 V C -0.610 175.548 176.094 0.106 0.000 1.049 233 V CA 0.155 62.492 62.300 0.060 0.000 0.932 233 V CB 0.730 32.603 31.823 0.083 0.000 1.011 233 V HN 0.171 nan 8.190 nan 0.000 0.475 234 T N 7.290 121.903 114.554 0.098 0.000 2.867 234 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 234 T C -0.668 174.172 174.700 0.233 0.000 1.000 234 T CA 0.012 62.167 62.100 0.091 0.000 1.042 234 T CB 1.001 69.884 68.868 0.026 0.000 0.973 234 T HN 1.123 nan 8.240 nan 0.000 0.465 235 H N -0.256 118.860 119.070 0.076 0.000 2.948 235 H HA 0.709 5.264 4.556 -0.000 0.000 0.315 235 H C -0.962 174.383 175.328 0.028 0.000 1.360 235 H CA -1.292 54.797 56.048 0.067 0.000 1.125 235 H CB 1.073 30.864 29.762 0.048 0.000 1.844 235 H HN 0.386 nan 8.280 nan 0.000 0.529 236 R N 0.314 120.805 120.500 -0.016 0.000 2.596 236 R HA 0.673 5.013 4.340 -0.000 0.000 0.267 236 R C -0.406 175.946 176.300 0.085 0.000 1.026 236 R CA -0.751 55.325 56.100 -0.039 0.000 1.087 236 R CB 1.506 31.826 30.300 0.034 0.000 1.132 236 R HN 0.730 nan 8.270 nan 0.000 0.531 237 I N -1.989 118.619 120.570 0.063 0.000 2.913 237 I HA 0.478 4.647 4.170 -0.000 0.000 0.302 237 I C -1.291 174.885 176.117 0.098 0.000 1.246 237 I CA -1.156 60.217 61.300 0.123 0.000 1.010 237 I CB 1.931 40.041 38.000 0.183 0.000 1.259 237 I HN 0.320 nan 8.210 nan 0.000 0.434 238 L N 2.672 123.942 121.223 0.079 0.000 2.322 238 L HA 0.784 5.124 4.340 -0.000 0.000 0.269 238 L C -0.303 176.636 176.870 0.115 0.000 1.012 238 L CA -0.623 54.267 54.840 0.084 0.000 0.815 238 L CB 2.261 44.338 42.059 0.030 0.000 1.295 238 L HN 0.867 nan 8.230 nan 0.000 0.438 239 T N -1.341 113.291 114.554 0.130 0.000 2.933 239 T HA 0.417 4.767 4.350 -0.000 0.000 0.305 239 T C -0.862 173.928 174.700 0.149 0.000 1.092 239 T CA -0.673 61.514 62.100 0.144 0.000 1.008 239 T CB 2.006 70.955 68.868 0.135 0.000 1.102 239 T HN 0.305 nan 8.240 nan 0.000 0.469 240 V N 5.386 125.398 119.914 0.163 0.000 2.364 240 V HA 0.446 4.565 4.120 -0.000 0.000 0.272 240 V C -1.417 174.759 176.094 0.137 0.000 1.036 240 V CA -2.261 60.143 62.300 0.173 0.000 0.880 240 V CB 1.327 33.279 31.823 0.215 0.000 0.991 240 V HN 0.846 nan 8.190 nan 0.000 0.460 241 P HA -0.128 nan 4.420 nan 0.000 0.222 241 P C 1.051 178.392 177.300 0.069 0.000 1.147 241 P CA 1.304 64.455 63.100 0.085 0.000 0.790 241 P CB 0.103 31.849 31.700 0.076 0.000 0.780 242 I N -4.546 116.067 120.570 0.072 0.000 3.861 242 I HA 0.528 4.698 4.170 -0.000 0.000 0.329 242 I C 0.486 176.627 176.117 0.040 0.000 1.321 242 I CA -0.674 60.651 61.300 0.040 0.000 1.126 242 I CB -0.066 37.943 38.000 0.014 0.000 1.018 242 I HN -0.227 nan 8.210 nan 0.000 0.407 243 A N 1.228 124.092 122.820 0.073 0.000 2.423 243 A HA 0.820 5.140 4.320 -0.000 0.000 0.304 243 A C -0.846 176.796 177.584 0.097 0.000 1.104 243 A CA -0.534 51.554 52.037 0.085 0.000 0.757 243 A CB 1.810 20.884 19.000 0.124 0.000 1.313 243 A HN 0.445 nan 8.150 nan 0.000 0.423 244 Q N 0.685 120.547 119.800 0.103 0.000 2.352 244 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 244 Q C -1.755 174.331 176.000 0.144 0.000 1.006 244 Q CA -0.681 55.190 55.803 0.113 0.000 0.880 244 Q CB 1.647 30.421 28.738 0.060 0.000 1.392 244 Q HN 0.727 nan 8.270 nan 0.000 0.401 245 D N 2.409 122.935 120.400 0.210 0.000 2.472 245 D HA -0.028 4.612 4.640 -0.000 0.000 0.237 245 D C -0.614 175.741 176.300 0.091 0.000 1.141 245 D CA 0.638 54.796 54.000 0.264 0.000 0.875 245 D CB 0.714 41.785 40.800 0.452 0.000 1.192 245 D HN 0.332 nan 8.370 nan 0.000 0.450 246 Q N 2.259 122.128 119.800 0.115 0.000 2.509 246 Q HA 0.171 4.511 4.340 -0.000 0.000 0.230 246 Q C 0.501 176.424 176.000 -0.128 0.000 1.089 246 Q CA -0.485 55.330 55.803 0.021 0.000 0.901 246 Q CB 0.606 29.402 28.738 0.097 0.000 1.208 246 Q HN 0.316 nan 8.270 nan 0.000 0.529 247 V N 3.310 122.991 119.914 -0.388 0.000 2.511 247 V HA -0.325 3.794 4.120 -0.000 0.000 0.257 247 V C 1.979 177.918 176.094 -0.259 0.000 1.088 247 V CA 2.282 64.168 62.300 -0.691 0.000 1.098 247 V CB -0.754 30.800 31.823 -0.448 0.000 0.674 247 V HN 0.926 nan 8.190 nan 0.000 0.470 248 G N -0.958 107.792 108.800 -0.082 0.000 2.440 248 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 248 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 248 G C 1.442 176.419 174.900 0.129 0.000 1.154 248 G CA 1.214 46.328 45.100 0.024 0.000 0.767 248 G HN 0.460 nan 8.290 nan 0.000 0.552 249 M N -0.364 119.369 119.600 0.221 0.000 2.562 249 M HA 0.308 4.787 4.480 -0.000 0.000 0.257 249 M C 0.102 176.719 176.300 0.528 0.000 1.099 249 M CA -0.544 54.979 55.300 0.372 0.000 1.099 249 M CB -0.206 32.656 32.600 0.435 0.000 1.427 249 M HN 0.091 nan 8.290 nan 0.000 0.489 250 Y N -0.175 120.244 120.300 0.198 0.000 2.788 250 Y HA -0.093 4.457 4.550 -0.000 0.000 0.341 250 Y C 0.131 176.149 175.900 0.196 0.000 1.258 250 Y CA -0.756 57.392 58.100 0.080 0.000 1.503 250 Y CB -0.509 38.008 38.460 0.095 0.000 1.325 250 Y HN 0.153 nan 8.280 nan 0.000 0.614 251 Y N 3.473 123.911 120.300 0.230 0.000 2.377 251 Y HA 0.275 4.825 4.550 -0.001 0.000 0.330 251 Y C -0.173 175.922 175.900 0.325 0.000 1.108 251 Y CA -0.923 57.307 58.100 0.217 0.000 1.308 251 Y CB 0.451 38.962 38.460 0.086 0.000 1.216 251 Y HN 0.609 nan 8.280 nan 0.000 0.518 252 Q N 5.621 125.161 119.800 -0.433 0.000 2.307 252 Q HA 0.255 4.595 4.340 -0.000 0.000 0.262 252 Q C -1.114 174.400 176.000 -0.810 0.000 0.961 252 Q CA -0.792 54.730 55.803 -0.470 0.000 0.882 252 Q CB 1.167 29.791 28.738 -0.190 0.000 1.264 252 Q HN 0.854 nan 8.270 nan 0.000 0.446 253 Q N 4.714 124.157 119.800 -0.595 0.000 2.286 253 Q HA 0.294 4.634 4.340 -0.000 0.000 0.257 253 Q C -2.159 173.786 176.000 -0.091 0.000 0.941 253 Q CA -2.032 53.624 55.803 -0.245 0.000 0.912 253 Q CB 0.827 29.633 28.738 0.112 0.000 1.192 253 Q HN 0.441 nan 8.270 nan 0.000 0.410 254 P HA -0.055 nan 4.420 nan 0.000 0.253 254 P C 0.023 177.329 177.300 0.010 0.000 1.170 254 P CA 1.447 64.561 63.100 0.025 0.000 0.806 254 P CB 0.083 31.829 31.700 0.076 0.000 0.775 255 G N 1.794 110.581 108.800 -0.020 0.000 2.175 255 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 255 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 255 G C -0.023 174.848 174.900 -0.049 0.000 0.982 255 G CA -0.466 44.620 45.100 -0.025 0.000 0.641 255 G HN 0.478 nan 8.290 nan 0.000 0.527 256 Q N -0.065 119.686 119.800 -0.081 0.000 2.274 256 Q HA 0.613 4.953 4.340 -0.000 0.000 0.260 256 Q C 0.139 176.032 176.000 -0.178 0.000 0.974 256 Q CA -0.790 54.934 55.803 -0.131 0.000 0.876 256 Q CB 1.747 30.386 28.738 -0.164 0.000 1.297 256 Q HN 0.379 nan 8.270 nan 0.000 0.446 257 Q N 0.985 120.677 119.800 -0.180 0.000 2.421 257 Q HA 0.188 4.528 4.340 -0.000 0.000 0.255 257 Q C -0.682 175.160 176.000 -0.263 0.000 1.013 257 Q CA 0.080 55.776 55.803 -0.179 0.000 0.895 257 Q CB 0.495 29.145 28.738 -0.147 0.000 1.271 257 Q HN 0.596 nan 8.270 nan 0.000 0.460 258 L N 2.792 123.889 121.223 -0.211 0.000 2.499 258 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 258 L C 0.673 177.381 176.870 -0.271 0.000 1.195 258 L CA 0.862 55.569 54.840 -0.222 0.000 0.882 258 L CB 0.004 41.982 42.059 -0.136 0.000 1.133 258 L HN 1.001 nan 8.230 nan 0.000 0.483 259 A N 2.235 124.827 122.820 -0.380 0.000 3.157 259 A HA -0.137 4.182 4.320 -0.000 0.000 0.237 259 A C 0.336 177.400 177.584 -0.867 0.000 1.330 259 A CA 0.817 52.618 52.037 -0.393 0.000 0.992 259 A CB -2.085 16.934 19.000 0.031 0.000 1.131 259 A HN 0.658 nan 8.150 nan 0.000 0.781 260 T N 0.305 114.073 114.554 -1.310 0.000 3.032 260 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 260 T C -0.853 173.284 174.700 -0.938 0.000 1.078 260 T CA -0.335 61.268 62.100 -0.829 0.000 1.028 260 T CB 1.322 69.961 68.868 -0.381 0.000 1.091 260 T HN 0.642 nan 8.240 nan 0.000 0.457 261 W N 2.679 123.938 121.300 -0.069 0.000 2.998 261 W HA 0.560 5.220 4.660 -0.001 0.000 0.335 261 W C -1.394 175.172 176.519 0.079 0.000 1.110 261 W CA -0.960 56.418 57.345 0.055 0.000 1.230 261 W CB 1.501 30.992 29.460 0.052 0.000 1.405 261 W HN 0.351 nan 8.180 nan 0.000 0.493 262 I N 2.480 123.258 120.570 0.347 0.000 2.328 262 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 262 I C 0.305 176.483 176.117 0.101 0.000 1.012 262 I CA -0.869 60.528 61.300 0.161 0.000 1.195 262 I CB 1.014 39.054 38.000 0.067 0.000 1.350 262 I HN -0.029 nan 8.210 nan 0.000 0.464 263 V N 9.761 129.685 119.914 0.017 0.000 2.529 263 V HA 0.138 4.258 4.120 -0.000 0.000 0.292 263 V C -1.910 173.948 176.094 -0.394 0.000 1.028 263 V CA -1.027 61.084 62.300 -0.315 0.000 1.074 263 V CB 0.102 31.856 31.823 -0.114 0.000 0.958 263 V HN 0.571 nan 8.190 nan 0.000 0.481 264 P HA 0.271 nan 4.420 nan 0.000 0.274 264 P C -2.607 174.513 177.300 -0.299 0.000 1.246 264 P CA -1.441 61.438 63.100 -0.369 0.000 0.795 264 P CB -0.015 31.451 31.700 -0.389 0.000 1.006 265 P HA 0.052 nan 4.420 nan 0.000 0.269 265 P C 0.725 177.917 177.300 -0.181 0.000 1.209 265 P CA 0.935 63.934 63.100 -0.169 0.000 0.776 265 P CB 0.021 31.657 31.700 -0.107 0.000 0.876 266 G N 0.105 108.793 108.800 -0.186 0.000 2.258 266 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.274 266 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.274 266 G C 0.103 174.917 174.900 -0.144 0.000 1.021 266 G CA 0.325 45.340 45.100 -0.142 0.000 0.798 266 G HN 0.570 nan 8.290 nan 0.000 0.507 267 Q N -1.706 117.904 119.800 -0.317 0.000 2.458 267 Q HA 0.816 5.156 4.340 -0.000 0.000 0.282 267 Q C -0.883 174.858 176.000 -0.432 0.000 1.106 267 Q CA -0.721 54.955 55.803 -0.212 0.000 0.814 267 Q CB 1.477 30.044 28.738 -0.284 0.000 1.425 267 Q HN 0.294 nan 8.270 nan 0.000 0.437 268 Y N -0.139 120.167 120.300 0.010 0.000 2.553 268 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 268 Y C -1.341 174.655 175.900 0.161 0.000 1.019 268 Y CA -0.929 57.199 58.100 0.045 0.000 1.032 268 Y CB 1.518 39.934 38.460 -0.074 0.000 1.284 268 Y HN 0.577 nan 8.280 nan 0.000 0.466 269 F N 4.222 124.259 119.950 0.145 0.000 2.426 269 F HA 0.635 5.162 4.527 -0.001 0.000 0.348 269 F C -1.035 174.699 175.800 -0.111 0.000 1.124 269 F CA -0.849 57.135 58.000 -0.028 0.000 1.008 269 F CB 0.691 39.668 39.000 -0.039 0.000 1.139 269 F HN 0.259 nan 8.300 nan 0.000 0.452 270 M N 7.415 126.677 119.600 -0.564 0.000 2.436 270 M HA 0.511 4.991 4.480 -0.000 0.000 0.331 270 M C -0.896 175.150 176.300 -0.423 0.000 1.135 270 M CA -0.352 54.751 55.300 -0.328 0.000 0.987 270 M CB 1.990 34.482 32.600 -0.180 0.000 1.687 270 M HN 0.621 nan 8.290 nan 0.000 0.445 271 M N 0.707 120.204 119.600 -0.171 0.000 2.484 271 M HA 0.578 5.058 4.480 -0.000 0.000 0.289 271 M C 0.015 176.275 176.300 -0.067 0.000 1.206 271 M CA -0.686 54.517 55.300 -0.162 0.000 0.892 271 M CB 2.923 35.453 32.600 -0.116 0.000 1.712 271 M HN 0.830 nan 8.290 nan 0.000 0.462 272 G N 0.330 109.093 108.800 -0.062 0.000 2.377 272 G HA2 0.310 4.270 3.960 -0.000 0.000 0.299 272 G HA3 0.310 4.270 3.960 -0.000 0.000 0.299 272 G C -0.058 174.828 174.900 -0.023 0.000 1.150 272 G CA -0.432 44.640 45.100 -0.046 0.000 0.847 272 G HN 0.769 nan 8.290 nan 0.000 0.501 273 D N 0.330 120.713 120.400 -0.028 0.000 2.218 273 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 273 D C 1.167 177.479 176.300 0.020 0.000 0.976 273 D CA 0.855 54.877 54.000 0.037 0.000 0.853 273 D CB 0.243 41.061 40.800 0.029 0.000 0.939 273 D HN 0.352 nan 8.370 nan 0.000 0.481 274 N N 1.289 119.961 118.700 -0.048 0.000 3.331 274 N HA -0.002 4.738 4.740 -0.000 0.000 0.303 274 N C 0.834 176.355 175.510 0.019 0.000 1.326 274 N CA -0.163 52.854 53.050 -0.054 0.000 1.207 274 N CB -0.063 38.321 38.487 -0.172 0.000 1.477 274 N HN -0.116 nan 8.380 nan 0.000 0.541 275 R N 0.176 120.715 120.500 0.066 0.000 2.208 275 R HA -0.174 4.166 4.340 -0.000 0.000 0.262 275 R C -0.001 176.379 176.300 0.134 0.000 1.166 275 R CA 1.334 57.492 56.100 0.097 0.000 0.987 275 R CB -0.213 30.189 30.300 0.169 0.000 0.887 275 R HN 0.479 nan 8.270 nan 0.000 0.459 276 D N -0.125 120.368 120.400 0.155 0.000 2.388 276 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 276 D C -0.091 176.306 176.300 0.161 0.000 1.133 276 D CA 0.108 54.219 54.000 0.185 0.000 0.831 276 D CB 0.191 41.109 40.800 0.197 0.000 0.962 276 D HN 0.138 nan 8.370 nan 0.000 0.502 277 N N 0.298 119.070 118.700 0.120 0.000 2.622 277 N HA 0.011 4.750 4.740 -0.000 0.000 0.293 277 N C -1.109 174.422 175.510 0.036 0.000 1.788 277 N CA -0.011 53.100 53.050 0.102 0.000 0.860 277 N CB 1.299 39.887 38.487 0.167 0.000 1.388 277 N HN -0.150 nan 8.380 nan 0.000 0.496 278 S N 0.077 115.800 115.700 0.039 0.000 2.720 278 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 278 S C -0.884 173.755 174.600 0.064 0.000 1.172 278 S CA -0.465 57.744 58.200 0.014 0.000 1.019 278 S CB 0.905 64.099 63.200 -0.009 0.000 1.049 278 S HN 0.251 nan 8.310 nan 0.000 0.483 279 A N 4.600 127.473 122.820 0.088 0.000 2.805 279 A HA 0.542 4.861 4.320 -0.000 0.000 0.301 279 A C 0.130 177.979 177.584 0.442 0.000 1.557 279 A CA -0.290 51.886 52.037 0.232 0.000 1.254 279 A CB -0.776 18.378 19.000 0.257 0.000 1.114 279 A HN 0.907 nan 8.150 nan 0.000 0.553 280 D N 0.133 120.541 120.400 0.012 0.000 2.666 280 D HA 0.361 5.000 4.640 -0.000 0.000 0.252 280 D C 1.064 176.377 176.300 -1.645 0.000 1.143 280 D CA -0.105 53.610 54.000 -0.474 0.000 1.096 280 D CB -0.108 40.480 40.800 -0.353 0.000 1.260 280 D HN 0.025 nan 8.370 nan 0.000 0.633 281 S N -1.269 113.281 115.700 -1.917 0.000 2.423 281 S HA -0.202 4.267 4.470 -0.000 0.000 0.238 281 S C 1.708 175.286 174.600 -1.704 0.000 1.028 281 S CA 1.129 58.021 58.200 -2.179 0.000 1.000 281 S CB -0.444 61.150 63.200 -2.678 0.000 0.797 281 S HN 0.338 nan 8.310 nan 0.000 0.487 282 R N -0.897 118.764 120.500 -1.398 0.000 2.159 282 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 282 R C 1.287 176.951 176.300 -1.060 0.000 1.131 282 R CA 1.466 56.807 56.100 -1.265 0.000 0.982 282 R CB -0.162 29.344 30.300 -1.322 0.000 0.868 282 R HN 0.542 nan 8.270 nan 0.000 0.453 283 Y N -2.292 117.675 120.300 -0.556 0.000 2.483 283 Y HA 0.061 4.611 4.550 -0.000 0.000 0.258 283 Y C 1.402 177.283 175.900 -0.032 0.000 1.083 283 Y CA -0.289 57.717 58.100 -0.157 0.000 1.283 283 Y CB 0.519 38.971 38.460 -0.014 0.000 1.178 283 Y HN 0.186 nan 8.280 nan 0.000 0.515 284 W N -0.358 120.931 121.300 -0.019 0.000 2.467 284 W HA 0.682 5.342 4.660 -0.001 0.000 0.369 284 W C 0.325 176.554 176.519 -0.484 0.000 0.938 284 W CA -0.123 57.138 57.345 -0.140 0.000 1.845 284 W CB -0.243 29.206 29.460 -0.019 0.000 1.167 284 W HN 0.161 nan 8.180 nan 0.000 0.558 285 G N 2.300 110.669 108.800 -0.720 0.000 2.681 285 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 285 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 285 G C -0.742 173.724 174.900 -0.723 0.000 1.353 285 G CA -0.502 43.931 45.100 -1.111 0.000 0.872 285 G HN 0.133 nan 8.290 nan 0.000 0.557 286 F N -0.771 119.048 119.950 -0.219 0.000 2.399 286 F HA 0.574 5.102 4.527 0.001 0.000 0.313 286 F C 1.139 176.945 175.800 0.009 0.000 1.202 286 F CA -0.548 57.396 58.000 -0.093 0.000 1.192 286 F CB 0.995 39.988 39.000 -0.012 0.000 1.256 286 F HN 0.294 nan 8.300 nan 0.000 0.558 287 V N 1.803 121.840 119.914 0.205 0.000 2.495 287 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 287 V C -2.373 173.783 176.094 0.103 0.000 1.031 287 V CA -2.041 60.295 62.300 0.060 0.000 0.871 287 V CB 1.722 33.401 31.823 -0.240 0.000 0.988 287 V HN 0.469 nan 8.190 nan 0.000 0.432 288 P HA 0.243 nan 4.420 nan 0.000 0.277 288 P C 0.691 178.025 177.300 0.056 0.000 1.240 288 P CA -0.326 62.809 63.100 0.058 0.000 0.798 288 P CB 1.082 32.792 31.700 0.016 0.000 0.979 289 E N 2.895 123.144 120.200 0.083 0.000 2.097 289 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 289 E C 1.723 178.281 176.600 -0.070 0.000 1.000 289 E CA 2.172 58.579 56.400 0.012 0.000 0.804 289 E CB -0.701 28.994 29.700 -0.009 0.000 0.740 289 E HN 0.447 nan 8.360 nan 0.000 0.454 290 A N 0.518 123.319 122.820 -0.033 0.000 2.019 290 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 290 A C 1.826 179.412 177.584 0.003 0.000 1.164 290 A CA 1.637 53.661 52.037 -0.021 0.000 0.644 290 A CB -0.675 18.317 19.000 -0.013 0.000 0.805 290 A HN 0.428 nan 8.150 nan 0.000 0.449 291 N N -0.321 118.387 118.700 0.013 0.000 2.457 291 N HA 0.060 4.800 4.740 -0.000 0.000 0.180 291 N C -0.285 175.294 175.510 0.115 0.000 1.050 291 N CA -0.108 52.978 53.050 0.060 0.000 0.906 291 N CB -0.121 38.413 38.487 0.079 0.000 0.968 291 N HN 0.415 nan 8.380 nan 0.000 0.445 292 L N 1.767 123.024 121.223 0.057 0.000 2.477 292 L HA 0.014 4.353 4.340 -0.000 0.000 0.272 292 L C 1.293 178.303 176.870 0.233 0.000 1.157 292 L CA -0.353 54.565 54.840 0.130 0.000 0.889 292 L CB 1.061 43.072 42.059 -0.080 0.000 1.158 292 L HN -0.059 nan 8.230 nan 0.000 0.473 293 V N 2.613 122.666 119.914 0.230 0.000 2.685 293 V HA 0.330 4.450 4.120 -0.000 0.000 0.244 293 V C 1.016 177.134 176.094 0.038 0.000 1.054 293 V CA 1.093 63.477 62.300 0.140 0.000 1.076 293 V CB 0.253 32.119 31.823 0.072 0.000 0.725 293 V HN 1.019 nan 8.190 nan 0.000 0.467 294 G N -0.432 108.297 108.800 -0.118 0.000 2.315 294 G HA2 0.393 4.352 3.960 -0.000 0.000 0.294 294 G HA3 0.393 4.352 3.960 -0.000 0.000 0.294 294 G C -1.493 172.960 174.900 -0.745 0.000 1.300 294 G CA -0.859 43.750 45.100 -0.818 0.000 0.843 294 G HN 0.104 nan 8.290 nan 0.000 0.527 295 R N -0.032 119.966 120.500 -0.837 0.000 2.346 295 R HA 0.692 5.032 4.340 -0.000 0.000 0.311 295 R C 0.210 176.391 176.300 -0.198 0.000 0.983 295 R CA -0.133 55.738 56.100 -0.382 0.000 0.880 295 R CB 1.338 31.452 30.300 -0.310 0.000 1.100 295 R HN 0.963 nan 8.270 nan 0.000 0.453 296 A N 2.676 125.437 122.820 -0.099 0.000 2.354 296 A HA 0.210 4.529 4.320 -0.000 0.000 0.281 296 A C 0.874 178.469 177.584 0.018 0.000 1.174 296 A CA -0.182 51.836 52.037 -0.031 0.000 0.828 296 A CB 0.568 19.543 19.000 -0.042 0.000 1.099 296 A HN 0.960 nan 8.150 nan 0.000 0.516 297 T N -0.848 113.748 114.554 0.071 0.000 2.969 297 T HA 0.591 4.941 4.350 -0.000 0.000 0.250 297 T C 0.475 175.246 174.700 0.119 0.000 1.021 297 T CA 0.778 62.937 62.100 0.099 0.000 1.003 297 T CB 0.045 68.991 68.868 0.129 0.000 1.040 297 T HN 1.823 nan 8.240 nan 0.000 0.492 298 A N 0.369 123.276 122.820 0.145 0.000 2.601 298 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 298 A C -1.800 175.891 177.584 0.179 0.000 1.075 298 A CA -1.001 51.123 52.037 0.145 0.000 0.671 298 A CB 0.751 19.842 19.000 0.151 0.000 1.277 298 A HN 0.355 nan 8.150 nan 0.000 0.417 299 I N 2.085 122.733 120.570 0.130 0.000 2.339 299 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 299 I C 0.754 176.954 176.117 0.138 0.000 0.994 299 I CA -0.403 60.945 61.300 0.079 0.000 1.191 299 I CB 1.170 39.169 38.000 -0.001 0.000 1.343 299 I HN 0.946 nan 8.210 nan 0.000 0.458 300 W N 5.237 126.588 121.300 0.086 0.000 3.058 300 W HA 0.378 5.038 4.660 -0.000 0.000 0.306 300 W C -0.286 176.245 176.519 0.021 0.000 1.188 300 W CA -0.008 57.362 57.345 0.041 0.000 1.651 300 W CB 0.420 29.898 29.460 0.029 0.000 1.051 300 W HN 0.330 nan 8.180 nan 0.000 0.592 301 M N 1.153 120.510 119.600 -0.406 0.000 2.578 301 M HA 0.466 4.946 4.480 -0.000 0.000 0.276 301 M C -1.372 174.805 176.300 -0.204 0.000 1.245 301 M CA -0.646 54.417 55.300 -0.396 0.000 0.871 301 M CB 2.285 34.421 32.600 -0.773 0.000 1.722 301 M HN -0.191 nan 8.290 nan 0.000 0.473 302 S N 1.856 117.402 115.700 -0.257 0.000 2.626 302 S HA 0.749 5.219 4.470 -0.000 0.000 0.275 302 S C -2.083 172.356 174.600 -0.268 0.000 1.175 302 S CA -0.395 57.744 58.200 -0.101 0.000 0.982 302 S CB 0.595 63.735 63.200 -0.101 0.000 1.093 302 S HN 0.390 nan 8.310 nan 0.000 0.472 303 F N 2.871 122.833 119.950 0.021 0.000 2.444 303 F HA 0.365 4.891 4.527 -0.000 0.000 0.342 303 F C 0.550 176.342 175.800 -0.013 0.000 1.121 303 F CA -1.039 56.967 58.000 0.009 0.000 0.997 303 F CB 1.194 40.211 39.000 0.029 0.000 1.130 303 F HN 0.503 nan 8.300 nan 0.000 0.454 304 D N 5.020 125.496 120.400 0.127 0.000 2.363 304 D HA 0.057 4.697 4.640 -0.000 0.000 0.263 304 D C -0.448 175.910 176.300 0.095 0.000 1.258 304 D CA 0.490 54.540 54.000 0.083 0.000 0.907 304 D CB 0.481 41.318 40.800 0.063 0.000 1.107 304 D HN 0.484 nan 8.370 nan 0.000 0.495 305 K N 3.661 124.090 120.400 0.049 0.000 2.546 305 K HA 0.162 4.482 4.320 -0.000 0.000 0.264 305 K C -1.483 175.092 176.600 -0.042 0.000 0.937 305 K CA -0.686 55.611 56.287 0.016 0.000 0.833 305 K CB 1.808 34.307 32.500 -0.002 0.000 1.378 305 K HN 0.263 nan 8.250 nan 0.000 0.432 306 Q N 2.416 122.188 119.800 -0.046 0.000 2.278 306 Q HA 0.140 4.480 4.340 -0.000 0.000 0.257 306 Q C -0.784 175.171 176.000 -0.074 0.000 0.928 306 Q CA -0.201 55.547 55.803 -0.091 0.000 0.932 306 Q CB 1.103 29.790 28.738 -0.086 0.000 1.221 306 Q HN 0.503 nan 8.270 nan 0.000 0.434 307 E N 2.389 122.536 120.200 -0.089 0.000 2.558 307 E HA 0.180 4.530 4.350 -0.000 0.000 0.255 307 E C 0.365 176.925 176.600 -0.068 0.000 0.968 307 E CA 0.668 57.011 56.400 -0.095 0.000 0.939 307 E CB -0.023 29.621 29.700 -0.093 0.000 0.921 307 E HN 0.828 nan 8.360 nan 0.000 0.477 308 G N 2.845 111.598 108.800 -0.079 0.000 2.184 308 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 308 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 308 G C -0.122 174.806 174.900 0.046 0.000 0.995 308 G CA 0.137 45.221 45.100 -0.027 0.000 0.651 308 G HN 0.605 nan 8.290 nan 0.000 0.511 309 E N -1.370 118.852 120.200 0.035 0.000 2.450 309 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 309 E C -0.334 176.355 176.600 0.149 0.000 0.967 309 E CA -1.192 55.344 56.400 0.226 0.000 0.818 309 E CB 1.315 31.129 29.700 0.191 0.000 1.401 309 E HN 0.164 nan 8.360 nan 0.000 0.450 310 W N 1.927 123.213 121.300 -0.025 0.000 2.141 310 W HA 0.236 4.896 4.660 -0.000 0.000 0.354 310 W C -1.857 174.662 176.519 -0.001 0.000 1.297 310 W CA -1.291 56.036 57.345 -0.030 0.000 1.380 310 W CB 0.260 29.706 29.460 -0.024 0.000 1.168 310 W HN 0.313 nan 8.180 nan 0.000 0.639 311 P HA 0.043 nan 4.420 nan 0.000 0.271 311 P C 0.093 177.503 177.300 0.183 0.000 1.216 311 P CA 0.420 63.624 63.100 0.173 0.000 0.776 311 P CB 1.181 33.045 31.700 0.273 0.000 0.881 312 T N 0.341 114.983 114.554 0.148 0.000 3.065 312 T HA 0.333 4.683 4.350 -0.000 0.000 0.252 312 T C 0.814 175.579 174.700 0.109 0.000 1.099 312 T CA 0.857 63.029 62.100 0.119 0.000 1.063 312 T CB -0.033 68.895 68.868 0.100 0.000 0.948 312 T HN 0.813 nan 8.240 nan 0.000 0.506 313 G N 0.080 108.956 108.800 0.128 0.000 2.336 313 G HA2 0.443 4.403 3.960 -0.000 0.000 0.286 313 G HA3 0.443 4.403 3.960 -0.000 0.000 0.286 313 G C -2.045 172.890 174.900 0.057 0.000 1.269 313 G CA -1.004 44.149 45.100 0.089 0.000 0.873 313 G HN 0.177 nan 8.290 nan 0.000 0.494 314 L N -0.622 120.581 121.223 -0.033 0.000 2.298 314 L HA 0.785 5.125 4.340 -0.000 0.000 0.268 314 L C 0.558 177.357 176.870 -0.119 0.000 1.010 314 L CA -1.056 53.687 54.840 -0.163 0.000 0.812 314 L CB 1.996 43.931 42.059 -0.208 0.000 1.331 314 L HN 0.565 nan 8.230 nan 0.000 0.450 315 R N 0.651 121.050 120.500 -0.168 0.000 2.583 315 R HA 0.253 4.593 4.340 -0.000 0.000 0.329 315 R C 0.698 176.931 176.300 -0.112 0.000 1.166 315 R CA -0.123 55.917 56.100 -0.101 0.000 1.264 315 R CB 0.343 30.604 30.300 -0.064 0.000 1.324 315 R HN 0.584 nan 8.270 nan 0.000 0.684 316 L N -0.198 120.951 121.223 -0.125 0.000 2.270 316 L HA -0.238 4.102 4.340 -0.000 0.000 0.217 316 L C 2.290 179.124 176.870 -0.060 0.000 1.107 316 L CA 1.410 56.188 54.840 -0.103 0.000 0.772 316 L CB -0.453 41.553 42.059 -0.088 0.000 0.902 316 L HN 0.285 nan 8.230 nan 0.000 0.439 317 S N -0.016 115.655 115.700 -0.048 0.000 2.419 317 S HA -0.136 4.333 4.470 -0.000 0.000 0.235 317 S C 1.996 176.584 174.600 -0.020 0.000 1.019 317 S CA 1.144 59.327 58.200 -0.027 0.000 0.982 317 S CB -0.098 63.089 63.200 -0.022 0.000 0.789 317 S HN 0.433 nan 8.310 nan 0.000 0.490 318 R N 0.136 120.618 120.500 -0.030 0.000 2.275 318 R HA 0.252 4.592 4.340 -0.000 0.000 0.199 318 R C 0.222 176.513 176.300 -0.014 0.000 0.989 318 R CA 0.096 56.183 56.100 -0.022 0.000 1.016 318 R CB -0.070 30.212 30.300 -0.030 0.000 0.918 318 R HN 0.416 nan 8.270 nan 0.000 0.473 319 I N 1.489 122.050 120.570 -0.016 0.000 2.662 319 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 319 I C 0.876 177.010 176.117 0.029 0.000 1.161 319 I CA 0.548 61.855 61.300 0.012 0.000 1.415 319 I CB 0.476 38.486 38.000 0.017 0.000 1.385 319 I HN 0.256 nan 8.210 nan 0.000 0.552 320 G N 3.994 112.823 108.800 0.049 0.000 2.343 320 G HA2 0.372 4.332 3.960 -0.000 0.000 0.289 320 G HA3 0.372 4.332 3.960 -0.000 0.000 0.289 320 G C -0.661 174.279 174.900 0.067 0.000 1.295 320 G CA -0.367 44.765 45.100 0.054 0.000 0.869 320 G HN 0.796 nan 8.290 nan 0.000 0.522 321 G N -0.807 108.039 108.800 0.076 0.000 2.572 321 G HA2 0.719 4.679 3.960 -0.000 0.000 0.261 321 G HA3 0.719 4.679 3.960 -0.000 0.000 0.261 321 G C 0.210 175.157 174.900 0.077 0.000 1.197 321 G CA 0.167 45.324 45.100 0.094 0.000 0.870 321 G HN 1.513 nan 8.290 nan 0.000 0.548 322 I N -2.400 118.213 120.570 0.071 0.000 3.174 322 I HA 0.876 5.046 4.170 -0.000 0.000 0.313 322 I C -0.708 175.424 176.117 0.025 0.000 1.155 322 I CA -1.453 59.823 61.300 -0.041 0.000 0.977 322 I CB 2.681 40.648 38.000 -0.057 0.000 1.248 322 I HN 0.822 nan 8.210 nan 0.000 0.453 323 H N 0.000 119.089 119.070 0.031 0.000 2.539 323 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 323 H CA 0.000 56.066 56.048 0.030 0.000 1.023 323 H CB 0.000 29.789 29.762 0.045 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496