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 2snv_1_A DATA FIRST_RESID 114 DATA SEQUENCE RLFDVKNEDG DVIGHALAME GKVMKPLHVK GTIDHPVLSK LKFTKSSAYD DATA SEQUENCE MEFAQLPVNM RSEAFTYTSE HPEGFYNWHH GAVQYSGGRF TIPRGVGGRG DATA SEQUENCE DSGRPIMDNS GRVVAIVLGG ADEGTRTALS VVTWNSKGKT IKTTPEGTEE DATA SEQUENCE W 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 114 R HA 0.000 nan 4.340 nan 0.000 0.208 114 R C 0.000 175.960 176.300 -0.566 0.000 0.893 114 R CA 0.000 55.860 56.100 -0.400 0.000 0.921 114 R CB 0.000 29.944 30.300 -0.593 0.000 0.687 115 L N 1.559 122.560 121.223 -0.370 0.000 2.534 115 L HA 0.451 4.792 4.340 0.001 0.000 0.271 115 L C -0.927 175.678 176.870 -0.441 0.000 1.178 115 L CA 0.642 55.361 54.840 -0.202 0.000 0.907 115 L CB -0.195 41.846 42.059 -0.030 0.000 1.164 115 L HN -0.014 nan 8.230 nan 0.000 0.482 116 F N 0.720 120.829 119.950 0.265 0.000 2.578 116 F HA 0.514 5.041 4.527 0.001 0.000 0.311 116 F C -0.120 175.791 175.800 0.184 0.000 1.094 116 F CA -0.998 57.133 58.000 0.220 0.000 0.923 116 F CB 1.589 40.718 39.000 0.214 0.000 1.230 116 F HN 0.412 nan 8.300 nan 0.000 0.450 117 D N 1.212 121.780 120.400 0.281 0.000 2.217 117 D HA 0.586 5.227 4.640 0.001 0.000 0.248 117 D C -0.838 175.462 176.300 0.000 0.000 1.008 117 D CA -0.293 53.720 54.000 0.022 0.000 0.914 117 D CB 2.432 43.215 40.800 -0.028 0.000 1.182 117 D HN 0.146 nan 8.370 nan 0.000 0.451 118 V N 2.435 122.277 119.914 -0.120 0.000 2.378 118 V HA 0.280 4.401 4.120 0.001 0.000 0.288 118 V C 0.252 176.292 176.094 -0.091 0.000 1.016 118 V CA -0.749 61.500 62.300 -0.084 0.000 0.840 118 V CB 1.255 33.026 31.823 -0.087 0.000 0.994 118 V HN 0.313 nan 8.190 nan 0.000 0.431 119 K N 3.494 123.861 120.400 -0.055 0.000 2.211 119 K HA 0.615 4.936 4.320 0.001 0.000 0.237 119 K C -0.556 176.024 176.600 -0.033 0.000 1.002 119 K CA -0.816 55.447 56.287 -0.041 0.000 0.885 119 K CB 2.031 34.515 32.500 -0.026 0.000 1.136 119 K HN 0.783 nan 8.250 nan 0.000 0.448 120 N N -1.175 117.512 118.700 -0.022 0.000 2.545 120 N HA 0.056 4.797 4.740 0.001 0.000 0.289 120 N C 0.661 176.165 175.510 -0.010 0.000 1.279 120 N CA -0.594 52.447 53.050 -0.014 0.000 0.824 120 N CB 1.226 39.709 38.487 -0.006 0.000 1.395 120 N HN 0.777 nan 8.380 nan 0.000 0.526 121 E N -0.102 120.094 120.200 -0.007 0.000 2.813 121 E HA -0.510 3.841 4.350 0.001 0.000 0.233 121 E C 0.899 177.497 176.600 -0.004 0.000 0.922 121 E CA 3.001 59.398 56.400 -0.005 0.000 1.351 121 E CB -0.765 28.933 29.700 -0.002 0.000 1.349 121 E HN 0.851 nan 8.360 nan 0.000 0.485 122 D N -0.121 120.277 120.400 -0.003 0.000 2.158 122 D HA -0.090 4.550 4.640 0.001 0.000 0.197 122 D C 0.737 177.035 176.300 -0.003 0.000 0.995 122 D CA 2.188 56.187 54.000 -0.002 0.000 0.846 122 D CB -0.335 40.465 40.800 -0.000 0.000 0.941 122 D HN 0.739 nan 8.370 nan 0.000 0.456 123 G N 0.539 109.336 108.800 -0.005 0.000 2.599 123 G HA2 0.019 3.980 3.960 0.001 0.000 0.440 123 G HA3 0.019 3.980 3.960 0.001 0.000 0.440 123 G C -1.541 173.355 174.900 -0.007 0.000 1.018 123 G CA -0.244 44.852 45.100 -0.007 0.000 1.311 123 G HN 0.309 nan 8.290 nan 0.000 0.604 124 D N 0.115 120.509 120.400 -0.010 0.000 2.362 124 D HA 0.491 5.132 4.640 0.001 0.000 0.247 124 D C 0.490 176.776 176.300 -0.023 0.000 1.050 124 D CA -0.459 53.535 54.000 -0.011 0.000 0.839 124 D CB 2.202 43.000 40.800 -0.004 0.000 1.283 124 D HN 0.273 nan 8.370 nan 0.000 0.477 125 V N 3.793 123.689 119.914 -0.030 0.000 2.403 125 V HA 0.035 4.156 4.120 0.001 0.000 0.265 125 V C 1.539 177.604 176.094 -0.047 0.000 1.034 125 V CA 0.113 62.371 62.300 -0.069 0.000 1.036 125 V CB -0.446 31.325 31.823 -0.086 0.000 1.032 125 V HN 0.584 nan 8.190 nan 0.000 0.478 126 I N 1.669 122.209 120.570 -0.050 0.000 3.462 126 I HA 0.556 4.726 4.170 0.001 0.000 0.290 126 I C 0.900 177.023 176.117 0.011 0.000 1.236 126 I CA 0.688 61.989 61.300 0.002 0.000 1.418 126 I CB 0.260 38.267 38.000 0.012 0.000 1.102 126 I HN 0.614 nan 8.210 nan 0.000 0.441 127 G N -0.018 108.723 108.800 -0.099 0.000 2.494 127 G HA2 0.538 4.499 3.960 0.001 0.000 0.308 127 G HA3 0.538 4.499 3.960 0.001 0.000 0.308 127 G C -1.959 172.710 174.900 -0.385 0.000 1.263 127 G CA -0.617 44.442 45.100 -0.068 0.000 0.840 127 G HN 0.332 nan 8.290 nan 0.000 0.479 128 H N -1.036 118.077 119.070 0.071 0.000 2.851 128 H HA 0.733 5.290 4.556 0.001 0.000 0.372 128 H C -0.129 175.276 175.328 0.129 0.000 1.158 128 H CA 0.215 56.324 56.048 0.103 0.000 1.159 128 H CB 2.167 31.986 29.762 0.095 0.000 1.757 128 H HN 0.779 nan 8.280 nan 0.000 0.546 129 A N 2.696 125.705 122.820 0.315 0.000 2.330 129 A HA 0.650 4.971 4.320 0.001 0.000 0.327 129 A C -1.352 176.507 177.584 0.459 0.000 1.155 129 A CA -0.696 51.545 52.037 0.340 0.000 0.803 129 A CB 0.552 19.733 19.000 0.303 0.000 1.208 129 A HN 0.495 nan 8.150 nan 0.000 0.477 130 L N 0.796 122.251 121.223 0.387 0.000 2.410 130 L HA 0.866 5.207 4.340 0.001 0.000 0.270 130 L C -0.150 176.967 176.870 0.412 0.000 0.983 130 L CA -1.243 53.833 54.840 0.394 0.000 0.822 130 L CB 0.529 42.711 42.059 0.205 0.000 1.285 130 L HN 0.821 nan 8.230 nan 0.000 0.409 131 A N 6.279 129.405 122.820 0.510 0.000 2.457 131 A HA 0.621 4.942 4.320 0.001 0.000 0.298 131 A C 0.056 177.842 177.584 0.336 0.000 1.288 131 A CA -0.118 52.161 52.037 0.404 0.000 0.956 131 A CB -0.273 19.011 19.000 0.473 0.000 1.135 131 A HN 0.978 nan 8.150 nan 0.000 0.535 132 M N 2.323 122.055 119.600 0.221 0.000 2.421 132 M HA 0.318 4.799 4.480 0.001 0.000 0.287 132 M C -0.803 175.511 176.300 0.025 0.000 1.183 132 M CA -0.241 55.163 55.300 0.174 0.000 0.916 132 M CB 1.505 34.217 32.600 0.187 0.000 1.701 132 M HN 0.773 nan 8.290 nan 0.000 0.470 133 E N 2.757 122.961 120.200 0.007 0.000 2.149 133 E HA -0.258 4.092 4.350 0.001 0.000 0.191 133 E C 0.712 177.265 176.600 -0.079 0.000 1.384 133 E CA 1.313 57.675 56.400 -0.064 0.000 0.698 133 E CB -1.621 27.992 29.700 -0.145 0.000 1.086 133 E HN 1.191 nan 8.360 nan 0.000 0.338 134 G N -0.101 108.679 108.800 -0.034 0.000 2.304 134 G HA2 -0.366 3.595 3.960 0.001 0.000 0.252 134 G HA3 -0.366 3.595 3.960 0.001 0.000 0.252 134 G C 0.367 175.251 174.900 -0.028 0.000 1.014 134 G CA 1.072 46.152 45.100 -0.033 0.000 0.619 134 G HN 0.389 nan 8.290 nan 0.000 0.525 135 K N -0.363 120.022 120.400 -0.026 0.000 2.303 135 K HA 0.746 5.067 4.320 0.001 0.000 0.233 135 K C -0.658 175.973 176.600 0.052 0.000 1.046 135 K CA -0.774 55.508 56.287 -0.008 0.000 0.895 135 K CB 2.341 34.832 32.500 -0.016 0.000 1.220 135 K HN 0.143 nan 8.250 nan 0.000 0.470 136 V N 2.106 122.051 119.914 0.051 0.000 2.313 136 V HA 0.243 4.364 4.120 0.001 0.000 0.278 136 V C -0.590 175.668 176.094 0.273 0.000 1.017 136 V CA -0.739 61.656 62.300 0.158 0.000 0.823 136 V CB 0.558 32.446 31.823 0.109 0.000 1.010 136 V HN 0.612 nan 8.190 nan 0.000 0.443 137 M N 4.091 123.863 119.600 0.287 0.000 2.288 137 M HA 0.562 5.043 4.480 0.001 0.000 0.334 137 M C -0.225 176.264 176.300 0.315 0.000 1.150 137 M CA 0.285 55.772 55.300 0.312 0.000 1.118 137 M CB 0.892 33.652 32.600 0.267 0.000 1.501 137 M HN 0.537 nan 8.290 nan 0.000 0.462 138 K N 2.131 122.699 120.400 0.280 0.000 2.582 138 K HA 0.341 4.662 4.320 0.001 0.000 0.259 138 K C -2.966 173.692 176.600 0.097 0.000 0.973 138 K CA -1.350 55.042 56.287 0.175 0.000 0.880 138 K CB 1.931 34.515 32.500 0.140 0.000 1.310 138 K HN 0.251 nan 8.250 nan 0.000 0.443 139 P HA -0.013 nan 4.420 nan 0.000 0.269 139 P C 1.276 178.472 177.300 -0.173 0.000 1.252 139 P CA -0.366 62.681 63.100 -0.087 0.000 0.780 139 P CB 0.498 32.067 31.700 -0.218 0.000 0.829 140 L N 4.189 125.381 121.223 -0.051 0.000 2.011 140 L HA -0.269 4.072 4.340 0.001 0.000 0.225 140 L C 2.610 179.456 176.870 -0.040 0.000 1.084 140 L CA 2.521 57.348 54.840 -0.022 0.000 0.791 140 L CB -1.318 40.773 42.059 0.053 0.000 0.898 140 L HN 0.662 nan 8.230 nan 0.000 0.440 141 H N -0.963 118.116 119.070 0.014 0.000 2.460 141 H HA -0.080 4.476 4.556 0.001 0.000 0.297 141 H C 0.976 176.311 175.328 0.013 0.000 1.103 141 H CA 0.683 56.737 56.048 0.010 0.000 1.292 141 H CB -1.050 28.719 29.762 0.011 0.000 1.376 141 H HN 0.231 nan 8.280 nan 0.000 0.531 142 V N 2.948 122.708 119.914 -0.257 0.000 2.266 142 V HA -0.021 4.100 4.120 0.001 0.000 0.240 142 V C 0.396 176.442 176.094 -0.079 0.000 1.225 142 V CA 0.138 62.354 62.300 -0.141 0.000 1.237 142 V CB -0.603 31.111 31.823 -0.181 0.000 1.343 142 V HN 0.136 nan 8.190 nan 0.000 0.496 143 K N 3.738 124.122 120.400 -0.026 0.000 2.338 143 K HA 0.596 4.917 4.320 0.001 0.000 0.290 143 K C 0.447 177.020 176.600 -0.045 0.000 1.069 143 K CA 0.608 56.873 56.287 -0.036 0.000 0.941 143 K CB 0.636 33.130 32.500 -0.010 0.000 1.023 143 K HN 0.806 nan 8.250 nan 0.000 0.477 144 G N 0.714 109.469 108.800 -0.074 0.000 2.342 144 G HA2 0.273 4.233 3.960 0.001 0.000 0.297 144 G HA3 0.273 4.233 3.960 0.001 0.000 0.297 144 G C -1.352 173.491 174.900 -0.097 0.000 1.313 144 G CA -0.687 44.371 45.100 -0.070 0.000 0.830 144 G HN 0.440 nan 8.290 nan 0.000 0.506 145 T N -1.069 113.439 114.554 -0.077 0.000 2.771 145 T HA 0.557 4.908 4.350 0.001 0.000 0.281 145 T C 0.169 174.828 174.700 -0.069 0.000 0.982 145 T CA -0.436 61.614 62.100 -0.083 0.000 0.978 145 T CB 1.405 70.241 68.868 -0.053 0.000 0.930 145 T HN 1.502 nan 8.240 nan 0.000 0.447 146 I N 0.657 121.173 120.570 -0.090 0.000 2.452 146 I HA 0.320 4.491 4.170 0.001 0.000 0.287 146 I C 0.035 176.156 176.117 0.007 0.000 1.079 146 I CA -0.100 61.177 61.300 -0.039 0.000 1.387 146 I CB 0.381 38.348 38.000 -0.054 0.000 1.404 146 I HN 0.539 nan 8.210 nan 0.000 0.522 147 D N 6.909 127.339 120.400 0.050 0.000 2.455 147 D HA 0.153 4.793 4.640 0.001 0.000 0.234 147 D C -1.062 175.317 176.300 0.131 0.000 1.224 147 D CA 0.479 54.521 54.000 0.069 0.000 0.999 147 D CB -0.456 40.378 40.800 0.057 0.000 1.072 147 D HN 0.847 nan 8.370 nan 0.000 0.514 148 H N 2.504 121.556 119.070 -0.030 0.000 3.212 148 H HA 0.151 4.708 4.556 0.001 0.000 0.306 148 H C -2.128 173.171 175.328 -0.049 0.000 1.198 148 H CA -1.105 54.912 56.048 -0.052 0.000 1.532 148 H CB 1.625 31.274 29.762 -0.189 0.000 2.133 148 H HN 0.044 nan 8.280 nan 0.000 0.395 149 P HA -0.162 nan 4.420 nan 0.000 0.231 149 P C 0.814 178.177 177.300 0.105 0.000 1.154 149 P CA 1.452 64.618 63.100 0.111 0.000 0.762 149 P CB 0.212 31.956 31.700 0.073 0.000 0.790 150 V N -4.341 115.649 119.914 0.128 0.000 3.103 150 V HA 0.079 4.200 4.120 0.001 0.000 0.229 150 V C 1.920 177.969 176.094 -0.075 0.000 1.304 150 V CA 0.140 62.447 62.300 0.010 0.000 1.298 150 V CB -0.940 30.884 31.823 0.002 0.000 1.093 150 V HN -0.180 nan 8.190 nan 0.000 0.489 151 L N 2.791 123.884 121.223 -0.216 0.000 2.042 151 L HA -0.040 4.300 4.340 0.001 0.000 0.210 151 L C 2.794 179.675 176.870 0.018 0.000 1.076 151 L CA 2.736 57.454 54.840 -0.202 0.000 0.749 151 L CB -1.337 40.446 42.059 -0.461 0.000 0.893 151 L HN 0.770 nan 8.230 nan 0.000 0.432 152 S N -1.737 113.966 115.700 0.005 0.000 2.653 152 S HA -0.067 4.404 4.470 0.001 0.000 0.233 152 S C 1.361 175.982 174.600 0.035 0.000 0.970 152 S CA 0.514 58.724 58.200 0.017 0.000 0.947 152 S CB -0.293 62.912 63.200 0.007 0.000 0.771 152 S HN 0.369 nan 8.310 nan 0.000 0.538 153 K N 0.129 120.557 120.400 0.048 0.000 2.447 153 K HA 0.389 4.710 4.320 0.001 0.000 0.205 153 K C -0.084 176.549 176.600 0.055 0.000 1.059 153 K CA -0.156 56.154 56.287 0.039 0.000 1.065 153 K CB 0.432 32.943 32.500 0.018 0.000 0.885 153 K HN 0.386 nan 8.250 nan 0.000 0.545 154 L N 1.577 122.866 121.223 0.108 0.000 2.421 154 L HA 0.178 4.519 4.340 0.001 0.000 0.263 154 L C 0.376 177.324 176.870 0.129 0.000 1.122 154 L CA -0.624 54.252 54.840 0.059 0.000 0.804 154 L CB 0.662 42.679 42.059 -0.070 0.000 1.150 154 L HN -0.187 nan 8.230 nan 0.000 0.457 155 K N 2.269 122.671 120.400 0.003 0.000 2.262 155 K HA 0.231 4.552 4.320 0.001 0.000 0.288 155 K C -1.252 175.323 176.600 -0.042 0.000 1.090 155 K CA 0.324 56.618 56.287 0.011 0.000 0.918 155 K CB -0.280 32.202 32.500 -0.030 0.000 1.139 155 K HN 0.103 nan 8.250 nan 0.000 0.462 156 F N 2.105 121.972 119.950 -0.140 0.000 2.385 156 F HA 0.359 4.887 4.527 0.002 0.000 0.336 156 F C 0.660 176.255 175.800 -0.342 0.000 1.100 156 F CA -0.273 57.587 58.000 -0.233 0.000 1.116 156 F CB 1.674 40.570 39.000 -0.174 0.000 1.166 156 F HN 0.352 nan 8.300 nan 0.000 0.511 157 T N 2.754 116.981 114.554 -0.545 0.000 2.823 157 T HA 0.508 4.859 4.350 0.001 0.000 0.279 157 T C -0.530 173.823 174.700 -0.579 0.000 0.998 157 T CA -1.079 60.645 62.100 -0.627 0.000 0.994 157 T CB 1.365 69.765 68.868 -0.780 0.000 0.960 157 T HN 0.267 nan 8.240 nan 0.000 0.448 158 K N 1.362 121.666 120.400 -0.161 0.000 2.110 158 K HA 0.639 4.960 4.320 0.001 0.000 0.263 158 K C -0.070 176.636 176.600 0.177 0.000 0.975 158 K CA -0.682 55.621 56.287 0.027 0.000 0.895 158 K CB 1.340 33.866 32.500 0.043 0.000 1.060 158 K HN 0.503 nan 8.250 nan 0.000 0.448 159 S N 0.939 116.803 115.700 0.273 0.000 2.718 159 S HA 0.215 4.685 4.470 0.001 0.000 0.294 159 S C -0.087 174.650 174.600 0.228 0.000 1.157 159 S CA -0.666 57.719 58.200 0.309 0.000 1.121 159 S CB 0.624 64.068 63.200 0.407 0.000 1.015 159 S HN 0.524 nan 8.310 nan 0.000 0.479 160 S N 3.533 119.317 115.700 0.140 0.000 2.446 160 S HA 0.106 4.577 4.470 0.001 0.000 0.225 160 S C 2.148 176.747 174.600 -0.002 0.000 1.016 160 S CA 0.734 58.979 58.200 0.074 0.000 0.943 160 S CB -0.212 63.014 63.200 0.042 0.000 0.786 160 S HN 0.944 nan 8.310 nan 0.000 0.508 161 A N -0.104 122.685 122.820 -0.052 0.000 2.234 161 A HA -0.075 4.245 4.320 0.001 0.000 0.216 161 A C 1.150 178.283 177.584 -0.753 0.000 1.167 161 A CA 1.272 53.105 52.037 -0.340 0.000 0.698 161 A CB -0.503 18.286 19.000 -0.352 0.000 0.779 161 A HN 0.658 nan 8.150 nan 0.000 0.475 162 Y N -3.247 117.046 120.300 -0.011 0.000 2.476 162 Y HA 0.217 4.768 4.550 0.001 0.000 0.261 162 Y C 0.666 176.556 175.900 -0.016 0.000 1.077 162 Y CA -0.260 57.812 58.100 -0.046 0.000 1.240 162 Y CB 0.771 39.180 38.460 -0.084 0.000 1.317 162 Y HN 0.316 nan 8.280 nan 0.000 0.540 163 D N 0.035 120.514 120.400 0.132 0.000 3.017 163 D HA -0.143 4.497 4.640 0.001 0.000 0.220 163 D C -0.488 175.897 176.300 0.141 0.000 1.141 163 D CA 0.562 54.638 54.000 0.127 0.000 0.848 163 D CB -0.755 40.123 40.800 0.129 0.000 1.102 163 D HN 0.022 nan 8.370 nan 0.000 0.427 164 M N 0.339 120.058 119.600 0.198 0.000 2.644 164 M HA 0.573 5.054 4.480 0.001 0.000 0.316 164 M C 0.063 176.540 176.300 0.294 0.000 1.200 164 M CA -0.516 54.926 55.300 0.238 0.000 0.944 164 M CB 1.735 34.506 32.600 0.284 0.000 1.691 164 M HN 0.109 nan 8.290 nan 0.000 0.471 165 E N 1.578 121.974 120.200 0.327 0.000 2.272 165 E HA 0.721 5.072 4.350 0.001 0.000 0.269 165 E C -1.928 175.003 176.600 0.551 0.000 0.877 165 E CA -0.444 56.144 56.400 0.313 0.000 0.755 165 E CB 1.969 31.767 29.700 0.164 0.000 1.192 165 E HN 0.423 nan 8.360 nan 0.000 0.422 166 F N 1.331 121.483 119.950 0.337 0.000 2.665 166 F HA 0.868 5.396 4.527 0.001 0.000 0.308 166 F C -1.431 174.153 175.800 -0.360 0.000 1.112 166 F CA -1.064 56.977 58.000 0.069 0.000 0.972 166 F CB 0.978 39.999 39.000 0.035 0.000 1.295 166 F HN 0.458 nan 8.300 nan 0.000 0.440 167 A N 1.812 124.227 122.820 -0.674 0.000 2.401 167 A HA 0.711 5.032 4.320 0.001 0.000 0.310 167 A C -1.140 176.274 177.584 -0.283 0.000 1.075 167 A CA -0.921 50.679 52.037 -0.728 0.000 0.746 167 A CB 1.683 19.815 19.000 -1.447 0.000 1.277 167 A HN 0.826 nan 8.150 nan 0.000 0.425 168 Q N 1.045 120.742 119.800 -0.171 0.000 2.297 168 Q HA 0.387 4.728 4.340 0.001 0.000 0.267 168 Q C -0.498 175.433 176.000 -0.114 0.000 1.006 168 Q CA 0.332 56.079 55.803 -0.093 0.000 0.896 168 Q CB 0.108 28.810 28.738 -0.060 0.000 1.186 168 Q HN 0.616 nan 8.270 nan 0.000 0.392 169 L N 6.745 127.921 121.223 -0.077 0.000 2.559 169 L HA 0.065 4.406 4.340 0.001 0.000 0.282 169 L C -1.762 175.070 176.870 -0.063 0.000 1.232 169 L CA -1.357 53.444 54.840 -0.064 0.000 0.885 169 L CB 0.057 42.103 42.059 -0.022 0.000 1.131 169 L HN 0.625 nan 8.230 nan 0.000 0.498 170 P HA -0.072 nan 4.420 nan 0.000 0.265 170 P C 0.090 177.372 177.300 -0.031 0.000 1.193 170 P CA -0.090 62.978 63.100 -0.055 0.000 0.765 170 P CB 0.572 32.236 31.700 -0.061 0.000 0.823 171 V N 3.718 123.617 119.914 -0.025 0.000 2.000 171 V HA -0.104 4.017 4.120 0.001 0.000 0.257 171 V C 0.639 176.728 176.094 -0.008 0.000 1.801 171 V CA 1.539 63.829 62.300 -0.017 0.000 1.713 171 V CB -2.183 29.630 31.823 -0.016 0.000 1.531 171 V HN 0.864 nan 8.190 nan 0.000 0.493 172 N N 0.167 118.865 118.700 -0.004 0.000 2.179 172 N HA -0.056 4.684 4.740 0.001 0.000 0.315 172 N C 0.944 176.462 175.510 0.013 0.000 1.141 172 N CA 0.039 53.092 53.050 0.004 0.000 0.892 172 N CB -0.491 38.001 38.487 0.008 0.000 1.942 172 N HN 0.237 nan 8.380 nan 0.000 0.827 173 M N 0.297 119.905 119.600 0.014 0.000 2.200 173 M HA 0.098 4.579 4.480 0.001 0.000 0.265 173 M C 2.081 178.399 176.300 0.031 0.000 1.066 173 M CA 1.211 56.532 55.300 0.034 0.000 1.127 173 M CB -0.093 32.523 32.600 0.026 0.000 1.379 173 M HN 0.217 nan 8.290 nan 0.000 0.420 174 R N 1.303 121.812 120.500 0.014 0.000 2.234 174 R HA -0.233 4.108 4.340 0.001 0.000 0.241 174 R C 1.690 177.993 176.300 0.006 0.000 1.115 174 R CA 2.965 59.070 56.100 0.008 0.000 0.913 174 R CB -1.464 28.833 30.300 -0.004 0.000 0.911 174 R HN 0.402 nan 8.270 nan 0.000 0.430 175 S N 0.894 116.594 115.700 -0.000 0.000 2.457 175 S HA -0.242 4.229 4.470 0.001 0.000 0.269 175 S C 0.579 175.168 174.600 -0.019 0.000 1.139 175 S CA 2.000 60.196 58.200 -0.007 0.000 1.176 175 S CB -0.757 62.442 63.200 -0.003 0.000 1.088 175 S HN 0.726 nan 8.310 nan 0.000 0.443 176 E N 1.788 121.979 120.200 -0.016 0.000 2.026 176 E HA 0.673 5.024 4.350 0.001 0.000 0.253 176 E C -0.492 176.072 176.600 -0.059 0.000 1.056 176 E CA -0.273 56.095 56.400 -0.054 0.000 0.927 176 E CB 0.322 29.993 29.700 -0.047 0.000 1.172 176 E HN 0.365 nan 8.360 nan 0.000 0.445 177 A N 2.728 125.506 122.820 -0.070 0.000 2.469 177 A HA 0.697 5.018 4.320 0.001 0.000 0.299 177 A C -0.929 176.620 177.584 -0.058 0.000 1.098 177 A CA -0.772 51.252 52.037 -0.022 0.000 0.737 177 A CB 0.891 19.912 19.000 0.035 0.000 1.312 177 A HN 0.317 nan 8.150 nan 0.000 0.414 178 F N 0.525 120.488 119.950 0.022 0.000 2.375 178 F HA 0.479 5.007 4.527 0.001 0.000 0.313 178 F C 1.205 177.013 175.800 0.014 0.000 1.176 178 F CA 0.637 58.649 58.000 0.021 0.000 1.142 178 F CB 1.381 40.403 39.000 0.037 0.000 1.275 178 F HN 0.517 nan 8.300 nan 0.000 0.544 179 T N 0.645 115.353 114.554 0.257 0.000 2.888 179 T HA 0.335 4.686 4.350 0.001 0.000 0.284 179 T C -1.197 173.592 174.700 0.149 0.000 1.017 179 T CA -0.466 61.718 62.100 0.140 0.000 1.022 179 T CB 1.359 70.278 68.868 0.084 0.000 1.013 179 T HN 0.395 nan 8.240 nan 0.000 0.465 180 Y N 0.845 121.122 120.300 -0.038 0.000 2.545 180 Y HA 0.662 5.213 4.550 0.001 0.000 0.324 180 Y C 0.129 176.021 175.900 -0.014 0.000 1.220 180 Y CA -0.471 57.596 58.100 -0.054 0.000 1.290 180 Y CB 1.981 40.327 38.460 -0.189 0.000 1.355 180 Y HN 0.701 nan 8.280 nan 0.000 0.516 181 T N 1.139 115.168 114.554 -0.876 0.000 3.193 181 T HA 0.242 4.593 4.350 0.001 0.000 0.332 181 T C -0.112 174.197 174.700 -0.650 0.000 1.208 181 T CA -0.031 61.770 62.100 -0.499 0.000 1.080 181 T CB 0.552 69.272 68.868 -0.246 0.000 1.180 181 T HN 0.714 nan 8.240 nan 0.000 0.469 182 S N 2.436 117.967 115.700 -0.281 0.000 2.528 182 S HA 0.127 4.598 4.470 0.001 0.000 0.219 182 S C 0.354 174.532 174.600 -0.703 0.000 0.985 182 S CA -0.176 57.807 58.200 -0.362 0.000 0.914 182 S CB -0.320 62.864 63.200 -0.025 0.000 0.776 182 S HN 0.784 nan 8.310 nan 0.000 0.526 183 E N 2.207 122.192 120.200 -0.357 0.000 2.238 183 E HA 0.165 4.515 4.350 0.001 0.000 0.264 183 E C -0.877 175.646 176.600 -0.128 0.000 1.136 183 E CA 0.192 56.470 56.400 -0.204 0.000 0.929 183 E CB -0.327 29.343 29.700 -0.050 0.000 1.010 183 E HN 0.676 nan 8.360 nan 0.000 0.440 184 H N 2.736 121.866 119.070 0.100 0.000 2.448 184 H HA 0.250 4.807 4.556 0.002 0.000 0.237 184 H C -2.320 173.224 175.328 0.360 0.000 1.391 184 H CA -2.340 53.795 56.048 0.146 0.000 1.477 184 H CB 0.181 29.902 29.762 -0.069 0.000 1.520 184 H HN 0.395 nan 8.280 nan 0.000 0.502 185 P HA -0.068 nan 4.420 nan 0.000 0.272 185 P C 0.344 177.909 177.300 0.441 0.000 1.248 185 P CA -0.008 63.291 63.100 0.332 0.000 0.799 185 P CB 0.898 32.721 31.700 0.205 0.000 0.997 186 E N 0.110 120.423 120.200 0.188 0.000 2.373 186 E HA 0.441 4.792 4.350 0.001 0.000 0.267 186 E C 0.648 177.266 176.600 0.028 0.000 1.032 186 E CA 0.287 56.739 56.400 0.086 0.000 0.889 186 E CB 0.608 30.268 29.700 -0.067 0.000 0.984 186 E HN 0.668 nan 8.360 nan 0.000 0.425 187 G N 1.681 110.439 108.800 -0.071 0.000 2.513 187 G HA2 0.223 4.184 3.960 0.001 0.000 0.182 187 G HA3 0.223 4.184 3.960 0.001 0.000 0.182 187 G C -1.695 172.902 174.900 -0.505 0.000 1.190 187 G CA -0.855 44.088 45.100 -0.261 0.000 0.987 187 G HN 0.286 nan 8.290 nan 0.000 0.479 188 F N 0.183 119.967 119.950 -0.276 0.000 2.551 188 F HA 0.827 5.355 4.527 0.001 0.000 0.316 188 F C -0.412 175.122 175.800 -0.444 0.000 1.089 188 F CA -0.537 57.361 58.000 -0.169 0.000 0.915 188 F CB 2.235 41.210 39.000 -0.043 0.000 1.186 188 F HN 0.428 nan 8.300 nan 0.000 0.456 189 Y N 0.552 121.024 120.300 0.287 0.000 2.730 189 Y HA 0.537 5.088 4.550 0.001 0.000 0.325 189 Y C -0.454 175.581 175.900 0.225 0.000 1.132 189 Y CA -1.151 57.068 58.100 0.199 0.000 1.206 189 Y CB 1.239 39.776 38.460 0.129 0.000 1.390 189 Y HN 0.400 nan 8.280 nan 0.000 0.555 190 N N 0.570 119.491 118.700 0.367 0.000 2.238 190 N HA 0.354 5.095 4.740 0.001 0.000 0.302 190 N C -1.741 173.999 175.510 0.383 0.000 1.072 190 N CA -0.699 52.545 53.050 0.324 0.000 0.792 190 N CB 2.102 40.720 38.487 0.218 0.000 1.425 190 N HN 0.709 nan 8.380 nan 0.000 0.478 191 W N 1.308 122.680 121.300 0.120 0.000 3.167 191 W HA 0.316 4.977 4.660 0.001 0.000 0.324 191 W C 0.664 177.267 176.519 0.140 0.000 1.230 191 W CA -0.472 56.943 57.345 0.117 0.000 1.184 191 W CB 0.057 29.596 29.460 0.133 0.000 1.414 191 W HN 0.637 nan 8.180 nan 0.000 0.551 192 H N 1.522 120.445 119.070 -0.245 0.000 2.505 192 H HA -0.206 4.350 4.556 0.001 0.000 0.295 192 H C -0.073 174.768 175.328 -0.812 0.000 1.121 192 H CA 2.338 58.068 56.048 -0.530 0.000 1.217 192 H CB -0.018 29.390 29.762 -0.591 0.000 1.357 192 H HN 0.459 nan 8.280 nan 0.000 0.533 193 H N -1.011 117.447 119.070 -1.021 0.000 2.534 193 H HA 0.355 4.912 4.556 0.001 0.000 0.250 193 H C 1.196 176.399 175.328 -0.210 0.000 1.256 193 H CA 0.138 55.817 56.048 -0.614 0.000 1.000 193 H CB 0.290 29.704 29.762 -0.580 0.000 1.801 193 H HN 0.545 nan 8.280 nan 0.000 0.569 194 G N 1.155 109.976 108.800 0.035 0.000 2.516 194 G HA2 -0.140 3.821 3.960 0.001 0.000 0.220 194 G HA3 -0.140 3.821 3.960 0.001 0.000 0.220 194 G C -0.500 174.662 174.900 0.435 0.000 1.165 194 G CA -0.445 44.795 45.100 0.234 0.000 1.013 194 G HN 0.581 nan 8.290 nan 0.000 0.590 195 A N -0.785 122.252 122.820 0.362 0.000 2.340 195 A HA 0.739 5.060 4.320 0.001 0.000 0.268 195 A C 0.072 177.913 177.584 0.428 0.000 1.100 195 A CA 0.428 52.675 52.037 0.350 0.000 0.803 195 A CB 1.144 20.215 19.000 0.117 0.000 1.043 195 A HN 1.891 nan 8.150 nan 0.000 0.488 196 V N 2.103 122.285 119.914 0.448 0.000 2.577 196 V HA 0.427 4.548 4.120 0.001 0.000 0.303 196 V C -0.211 176.100 176.094 0.362 0.000 1.042 196 V CA -0.593 61.884 62.300 0.294 0.000 0.872 196 V CB 1.264 33.179 31.823 0.153 0.000 0.998 196 V HN 1.054 nan 8.190 nan 0.000 0.423 197 Q N 2.821 122.741 119.800 0.199 0.000 2.222 197 Q HA 0.410 4.751 4.340 0.001 0.000 0.252 197 Q C -1.541 174.527 176.000 0.113 0.000 0.926 197 Q CA -0.468 55.253 55.803 -0.136 0.000 0.899 197 Q CB 1.375 29.984 28.738 -0.215 0.000 1.250 197 Q HN 0.679 nan 8.270 nan 0.000 0.441 198 Y N 2.711 122.912 120.300 -0.165 0.000 2.931 198 Y HA 0.317 4.868 4.550 0.001 0.000 0.330 198 Y C -0.888 174.883 175.900 -0.215 0.000 1.115 198 Y CA -1.399 56.603 58.100 -0.164 0.000 1.283 198 Y CB 0.465 38.932 38.460 0.012 0.000 1.215 198 Y HN 0.678 nan 8.280 nan 0.000 0.534 199 S N 2.080 117.690 115.700 -0.151 0.000 2.473 199 S HA 0.390 4.861 4.470 0.001 0.000 0.312 199 S C 0.933 175.330 174.600 -0.338 0.000 1.087 199 S CA -0.370 57.706 58.200 -0.207 0.000 1.077 199 S CB 0.358 63.492 63.200 -0.109 0.000 1.065 199 S HN 1.015 nan 8.310 nan 0.000 0.510 200 G N 2.003 110.545 108.800 -0.429 0.000 2.158 200 G HA2 0.104 4.065 3.960 0.001 0.000 0.257 200 G HA3 0.104 4.065 3.960 0.001 0.000 0.257 200 G C 1.184 175.780 174.900 -0.506 0.000 0.811 200 G CA 0.183 45.011 45.100 -0.453 0.000 1.178 200 G HN 2.165 nan 8.290 nan 0.000 0.389 201 G N -0.085 108.158 108.800 -0.929 0.000 2.241 201 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 201 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 201 G C 0.572 175.360 174.900 -0.187 0.000 0.998 201 G CA 0.702 45.481 45.100 -0.535 0.000 0.621 201 G HN 0.966 nan 8.290 nan 0.000 0.519 202 R N -0.224 120.151 120.500 -0.209 0.000 2.338 202 R HA 0.597 4.938 4.340 0.001 0.000 0.317 202 R C -0.785 175.523 176.300 0.014 0.000 0.968 202 R CA -0.644 55.425 56.100 -0.052 0.000 0.849 202 R CB 0.448 30.712 30.300 -0.059 0.000 1.128 202 R HN 0.056 nan 8.270 nan 0.000 0.448 203 F N 1.598 121.618 119.950 0.118 0.000 2.404 203 F HA 0.278 4.805 4.527 0.001 0.000 0.345 203 F C 0.752 176.532 175.800 -0.034 0.000 1.110 203 F CA 0.088 58.101 58.000 0.022 0.000 1.130 203 F CB 1.675 40.576 39.000 -0.165 0.000 1.129 203 F HN 0.398 nan 8.300 nan 0.000 0.500 204 T N 1.836 116.477 114.554 0.146 0.000 2.901 204 T HA 0.842 5.192 4.350 0.001 0.000 0.293 204 T C -0.901 173.816 174.700 0.029 0.000 1.084 204 T CA -0.784 61.353 62.100 0.063 0.000 1.008 204 T CB 2.385 71.289 68.868 0.060 0.000 1.170 204 T HN 0.396 nan 8.240 nan 0.000 0.509 205 I N 1.029 121.615 120.570 0.026 0.000 3.095 205 I HA 0.508 4.679 4.170 0.001 0.000 0.310 205 I C -2.538 173.649 176.117 0.117 0.000 1.196 205 I CA -2.650 58.676 61.300 0.043 0.000 0.985 205 I CB 3.065 40.991 38.000 -0.124 0.000 1.250 205 I HN 0.479 nan 8.210 nan 0.000 0.446 206 P HA 0.128 nan 4.420 nan 0.000 0.275 206 P C -1.288 176.082 177.300 0.116 0.000 1.270 206 P CA -0.439 62.740 63.100 0.131 0.000 0.791 206 P CB 0.365 32.145 31.700 0.133 0.000 1.089 207 R N -0.200 120.355 120.500 0.091 0.000 2.410 207 R HA 0.437 4.778 4.340 0.001 0.000 0.288 207 R C 0.795 177.131 176.300 0.059 0.000 1.051 207 R CA 0.418 56.565 56.100 0.078 0.000 1.021 207 R CB -0.448 29.891 30.300 0.064 0.000 1.032 207 R HN 0.783 nan 8.270 nan 0.000 0.481 208 G N 1.821 110.641 108.800 0.033 0.000 2.195 208 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 208 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 208 G C 0.306 175.191 174.900 -0.024 0.000 0.984 208 G CA 0.225 45.325 45.100 0.000 0.000 0.633 208 G HN 0.478 nan 8.290 nan 0.000 0.525 209 V N 0.297 120.214 119.914 0.005 0.000 3.644 209 V HA 0.532 4.653 4.120 0.001 0.000 0.267 209 V C 1.619 177.636 176.094 -0.128 0.000 1.277 209 V CA 1.162 63.463 62.300 0.001 0.000 1.096 209 V CB 0.449 32.388 31.823 0.193 0.000 0.828 209 V HN 0.859 nan 8.190 nan 0.000 0.446 210 G N -1.054 107.602 108.800 -0.240 0.000 2.644 210 G HA2 0.744 4.705 3.960 0.001 0.000 0.307 210 G HA3 0.744 4.705 3.960 0.001 0.000 0.307 210 G C -0.250 173.837 174.900 -1.355 0.000 1.250 210 G CA -0.088 44.675 45.100 -0.561 0.000 0.996 210 G HN 0.627 nan 8.290 nan 0.000 0.489 211 G N -1.038 106.684 108.800 -1.797 0.000 2.398 211 G HA2 0.310 4.271 3.960 0.001 0.000 0.251 211 G HA3 0.310 4.271 3.960 0.001 0.000 0.251 211 G C -0.809 173.726 174.900 -0.608 0.000 1.277 211 G CA -0.890 43.351 45.100 -1.431 0.000 0.927 211 G HN 0.647 nan 8.290 nan 0.000 0.477 212 R N 0.535 120.918 120.500 -0.196 0.000 2.480 212 R HA 0.411 4.752 4.340 0.001 0.000 0.303 212 R C 1.425 177.742 176.300 0.029 0.000 0.985 212 R CA 2.474 58.586 56.100 0.021 0.000 1.051 212 R CB -0.047 30.276 30.300 0.038 0.000 0.935 212 R HN 2.081 nan 8.270 nan 0.000 0.410 213 G N 3.091 111.971 108.800 0.133 0.000 2.541 213 G HA2 -0.217 3.743 3.960 0.001 0.000 0.201 213 G HA3 -0.217 3.743 3.960 0.001 0.000 0.201 213 G C 0.479 175.579 174.900 0.334 0.000 1.026 213 G CA 0.113 45.318 45.100 0.176 0.000 0.687 213 G HN 0.647 nan 8.290 nan 0.000 0.492 214 D N 1.236 121.824 120.400 0.314 0.000 2.277 214 D HA 0.145 4.786 4.640 0.001 0.000 0.208 214 D C 1.358 177.953 176.300 0.493 0.000 0.962 214 D CA 0.914 55.171 54.000 0.428 0.000 0.865 214 D CB -0.080 41.057 40.800 0.563 0.000 0.939 214 D HN 0.318 nan 8.370 nan 0.000 0.510 215 S N -0.644 115.356 115.700 0.500 0.000 2.629 215 S HA 0.288 4.759 4.470 0.001 0.000 0.302 215 S C 1.349 176.098 174.600 0.248 0.000 1.244 215 S CA 0.807 59.196 58.200 0.314 0.000 1.098 215 S CB 0.338 63.684 63.200 0.244 0.000 0.858 215 S HN 0.514 nan 8.310 nan 0.000 0.502 216 G N 4.694 113.609 108.800 0.192 0.000 2.391 216 G HA2 -0.168 3.793 3.960 0.001 0.000 0.204 216 G HA3 -0.168 3.793 3.960 0.001 0.000 0.204 216 G C -0.017 174.980 174.900 0.161 0.000 1.012 216 G CA -0.685 44.534 45.100 0.197 0.000 0.651 216 G HN 0.642 nan 8.290 nan 0.000 0.494 217 R N 2.205 122.779 120.500 0.123 0.000 2.522 217 R HA 0.354 4.695 4.340 0.001 0.000 0.284 217 R C -2.273 174.057 176.300 0.050 0.000 1.032 217 R CA -0.656 55.457 56.100 0.022 0.000 1.049 217 R CB 0.633 30.979 30.300 0.077 0.000 0.956 217 R HN 0.288 nan 8.270 nan 0.000 0.422 218 P HA 0.310 nan 4.420 nan 0.000 0.280 218 P C -0.364 176.923 177.300 -0.020 0.000 1.272 218 P CA -0.402 62.640 63.100 -0.096 0.000 0.819 218 P CB 1.003 32.523 31.700 -0.300 0.000 1.122 219 I N 1.543 122.053 120.570 -0.101 0.000 2.418 219 I HA 0.306 4.477 4.170 0.001 0.000 0.287 219 I C 0.665 176.721 176.117 -0.101 0.000 1.008 219 I CA -0.673 60.569 61.300 -0.096 0.000 1.104 219 I CB 1.200 38.980 38.000 -0.366 0.000 1.264 219 I HN 0.148 nan 8.210 nan 0.000 0.438 220 M N 3.604 123.227 119.600 0.038 0.000 2.849 220 M HA 0.581 5.062 4.480 0.001 0.000 0.299 220 M C -0.735 175.710 176.300 0.242 0.000 1.223 220 M CA -0.755 54.586 55.300 0.069 0.000 0.856 220 M CB 1.055 33.714 32.600 0.099 0.000 1.680 220 M HN 0.373 nan 8.290 nan 0.000 0.506 221 D N 0.170 120.723 120.400 0.254 0.000 2.406 221 D HA 0.223 4.863 4.640 0.001 0.000 0.288 221 D C 0.296 176.717 176.300 0.202 0.000 1.186 221 D CA -0.244 53.978 54.000 0.370 0.000 1.098 221 D CB 0.004 41.004 40.800 0.334 0.000 1.160 221 D HN 0.734 nan 8.370 nan 0.000 0.561 222 N N -1.558 117.225 118.700 0.138 0.000 2.322 222 N HA 0.055 4.796 4.740 0.001 0.000 0.181 222 N C 0.954 176.512 175.510 0.080 0.000 1.088 222 N CA -0.024 53.081 53.050 0.092 0.000 0.885 222 N CB 0.319 38.843 38.487 0.062 0.000 1.013 222 N HN 0.086 nan 8.380 nan 0.000 0.472 223 S N -0.239 115.512 115.700 0.085 0.000 2.603 223 S HA 0.120 4.591 4.470 0.001 0.000 0.220 223 S C 1.331 175.976 174.600 0.075 0.000 0.967 223 S CA 0.530 58.770 58.200 0.067 0.000 0.920 223 S CB 0.289 63.523 63.200 0.058 0.000 0.773 223 S HN 0.593 nan 8.310 nan 0.000 0.529 224 G N 1.733 110.591 108.800 0.097 0.000 2.136 224 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 224 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 224 G C -0.067 174.922 174.900 0.149 0.000 0.989 224 G CA -0.255 44.918 45.100 0.122 0.000 0.682 224 G HN 0.456 nan 8.290 nan 0.000 0.522 225 R N -0.788 119.776 120.500 0.107 0.000 2.573 225 R HA 0.724 5.065 4.340 0.001 0.000 0.272 225 R C 0.320 176.633 176.300 0.022 0.000 1.009 225 R CA -0.385 55.764 56.100 0.081 0.000 1.059 225 R CB 2.027 32.338 30.300 0.018 0.000 1.112 225 R HN 0.440 nan 8.270 nan 0.000 0.517 226 V N 2.213 122.121 119.914 -0.010 0.000 2.567 226 V HA 0.171 4.292 4.120 0.001 0.000 0.289 226 V C 0.289 176.230 176.094 -0.254 0.000 1.049 226 V CA -0.095 62.160 62.300 -0.076 0.000 0.969 226 V CB 1.661 33.457 31.823 -0.044 0.000 0.995 226 V HN 0.633 nan 8.190 nan 0.000 0.471 227 V N 5.410 125.188 119.914 -0.227 0.000 3.212 227 V HA 0.657 4.778 4.120 0.001 0.000 0.244 227 V C 0.653 176.664 176.094 -0.138 0.000 1.151 227 V CA 1.049 63.165 62.300 -0.307 0.000 1.119 227 V CB 0.561 32.102 31.823 -0.470 0.000 0.838 227 V HN 1.228 nan 8.190 nan 0.000 0.470 228 A N -0.585 122.153 122.820 -0.136 0.000 2.567 228 A HA 0.684 5.005 4.320 0.001 0.000 0.291 228 A C -2.010 175.502 177.584 -0.120 0.000 1.048 228 A CA -0.413 51.552 52.037 -0.121 0.000 0.661 228 A CB 0.946 19.570 19.000 -0.627 0.000 1.288 228 A HN 0.021 nan 8.150 nan 0.000 0.424 229 I N 0.943 121.478 120.570 -0.058 0.000 2.406 229 I HA 0.475 4.645 4.170 0.001 0.000 0.290 229 I C 0.110 176.188 176.117 -0.064 0.000 0.999 229 I CA -0.429 60.855 61.300 -0.027 0.000 1.124 229 I CB 1.900 39.936 38.000 0.060 0.000 1.289 229 I HN 0.462 nan 8.210 nan 0.000 0.441 230 V N 6.930 126.827 119.914 -0.028 0.000 2.881 230 V HA 0.181 4.302 4.120 0.001 0.000 0.303 230 V C 0.813 176.910 176.094 0.005 0.000 1.070 230 V CA 0.025 62.306 62.300 -0.031 0.000 1.074 230 V CB 1.124 32.985 31.823 0.062 0.000 1.012 230 V HN 0.667 nan 8.190 nan 0.000 0.482 231 L N 1.651 122.832 121.223 -0.070 0.000 2.885 231 L HA 0.639 4.980 4.340 0.001 0.000 0.251 231 L C 0.863 177.622 176.870 -0.187 0.000 1.071 231 L CA 0.759 55.606 54.840 0.012 0.000 0.956 231 L CB 0.420 42.520 42.059 0.068 0.000 1.483 231 L HN 0.858 nan 8.230 nan 0.000 0.525 232 G N -0.864 107.608 108.800 -0.547 0.000 2.489 232 G HA2 0.564 4.524 3.960 0.001 0.000 0.305 232 G HA3 0.564 4.524 3.960 0.001 0.000 0.305 232 G C -1.760 172.315 174.900 -1.375 0.000 1.311 232 G CA 0.004 44.393 45.100 -1.185 0.000 0.813 232 G HN 0.069 nan 8.290 nan 0.000 0.480 233 G N -1.698 106.119 108.800 -1.639 0.000 2.718 233 G HA2 0.796 4.757 3.960 0.001 0.000 0.295 233 G HA3 0.796 4.757 3.960 0.001 0.000 0.295 233 G C -1.137 173.601 174.900 -0.271 0.000 1.421 233 G CA 0.419 45.011 45.100 -0.846 0.000 0.902 233 G HN 1.757 nan 8.290 nan 0.000 0.501 234 A N 1.129 123.904 122.820 -0.076 0.000 2.340 234 A HA 0.650 4.971 4.320 0.001 0.000 0.297 234 A C -0.879 176.739 177.584 0.057 0.000 1.195 234 A CA -0.626 51.413 52.037 0.004 0.000 0.769 234 A CB 0.885 19.863 19.000 -0.036 0.000 1.163 234 A HN 0.522 nan 8.150 nan 0.000 0.472 235 D N 2.344 122.803 120.400 0.098 0.000 2.342 235 D HA 0.304 4.945 4.640 0.001 0.000 0.260 235 D C -0.251 176.081 176.300 0.053 0.000 1.278 235 D CA 0.934 54.988 54.000 0.091 0.000 0.910 235 D CB 0.598 41.458 40.800 0.099 0.000 1.079 235 D HN 0.541 nan 8.370 nan 0.000 0.496 236 E N 1.868 122.094 120.200 0.042 0.000 2.035 236 E HA 0.446 4.797 4.350 0.001 0.000 0.271 236 E C 1.081 177.699 176.600 0.030 0.000 0.953 236 E CA -0.538 55.878 56.400 0.027 0.000 0.777 236 E CB 1.133 30.842 29.700 0.015 0.000 1.104 236 E HN 0.596 nan 8.360 nan 0.000 0.408 237 G N 2.641 111.458 108.800 0.028 0.000 2.591 237 G HA2 -0.404 3.557 3.960 0.001 0.000 0.298 237 G HA3 -0.404 3.557 3.960 0.001 0.000 0.298 237 G C 1.050 175.972 174.900 0.037 0.000 1.195 237 G CA 0.400 45.517 45.100 0.029 0.000 0.989 237 G HN 0.502 nan 8.290 nan 0.000 0.551 238 T N 2.725 117.302 114.554 0.038 0.000 3.118 238 T HA 0.212 4.563 4.350 0.001 0.000 0.260 238 T C 1.228 175.963 174.700 0.058 0.000 1.139 238 T CA 1.673 63.800 62.100 0.045 0.000 1.085 238 T CB -0.170 68.723 68.868 0.041 0.000 0.934 238 T HN 0.594 nan 8.240 nan 0.000 0.518 239 R N 0.186 120.722 120.500 0.059 0.000 2.905 239 R HA 0.564 4.905 4.340 0.001 0.000 0.260 239 R C -1.043 175.305 176.300 0.080 0.000 1.086 239 R CA -0.748 55.396 56.100 0.073 0.000 0.978 239 R CB 1.163 31.505 30.300 0.069 0.000 1.215 239 R HN -0.081 nan 8.270 nan 0.000 0.480 240 T N 0.967 115.581 114.554 0.099 0.000 2.786 240 T HA 0.452 4.803 4.350 0.001 0.000 0.283 240 T C -0.574 174.172 174.700 0.076 0.000 0.992 240 T CA -0.580 61.593 62.100 0.121 0.000 0.954 240 T CB 1.529 70.541 68.868 0.240 0.000 0.934 240 T HN 0.630 nan 8.240 nan 0.000 0.440 241 A N 4.511 127.356 122.820 0.041 0.000 2.289 241 A HA 0.705 5.026 4.320 0.001 0.000 0.298 241 A C 0.105 177.674 177.584 -0.025 0.000 1.208 241 A CA -0.666 51.381 52.037 0.016 0.000 0.845 241 A CB 0.027 19.030 19.000 0.004 0.000 1.125 241 A HN 0.870 nan 8.150 nan 0.000 0.517 242 L N 1.630 122.832 121.223 -0.034 0.000 2.399 242 L HA 0.360 4.701 4.340 0.001 0.000 0.266 242 L C 0.763 177.562 176.870 -0.117 0.000 1.114 242 L CA -0.500 54.264 54.840 -0.127 0.000 0.804 242 L CB 1.069 43.039 42.059 -0.147 0.000 1.146 242 L HN 0.568 nan 8.230 nan 0.000 0.451 243 S N 1.238 116.812 115.700 -0.210 0.000 2.430 243 S HA 0.328 4.799 4.470 0.001 0.000 0.282 243 S C -0.245 174.275 174.600 -0.133 0.000 1.186 243 S CA -0.323 57.778 58.200 -0.166 0.000 1.060 243 S CB 0.543 63.614 63.200 -0.214 0.000 0.966 243 S HN 0.327 nan 8.310 nan 0.000 0.501 244 V N 5.654 125.521 119.914 -0.079 0.000 2.604 244 V HA 0.477 4.598 4.120 0.001 0.000 0.305 244 V C -0.461 175.566 176.094 -0.112 0.000 1.043 244 V CA -0.563 61.681 62.300 -0.095 0.000 0.888 244 V CB 2.229 34.042 31.823 -0.018 0.000 0.995 244 V HN 0.575 nan 8.190 nan 0.000 0.429 245 V N 5.220 125.026 119.914 -0.180 0.000 2.394 245 V HA 0.638 4.759 4.120 0.001 0.000 0.282 245 V C 0.289 176.094 176.094 -0.482 0.000 1.031 245 V CA 0.050 62.151 62.300 -0.331 0.000 0.881 245 V CB 1.753 33.339 31.823 -0.394 0.000 0.982 245 V HN 0.996 nan 8.190 nan 0.000 0.451 246 T N 3.809 118.032 114.554 -0.553 0.000 2.804 246 T HA 0.645 4.996 4.350 0.001 0.000 0.290 246 T C -1.625 172.778 174.700 -0.495 0.000 1.099 246 T CA -0.419 61.513 62.100 -0.281 0.000 1.011 246 T CB 1.723 70.621 68.868 0.051 0.000 1.291 246 T HN 0.602 nan 8.240 nan 0.000 0.523 247 W N 1.721 123.044 121.300 0.037 0.000 3.033 247 W HA 0.533 5.193 4.660 0.001 0.000 0.336 247 W C -0.569 176.076 176.519 0.210 0.000 1.173 247 W CA -0.679 56.659 57.345 -0.012 0.000 1.185 247 W CB 1.668 30.960 29.460 -0.280 0.000 1.425 247 W HN 0.484 nan 8.180 nan 0.000 0.536 248 N N 0.635 119.522 118.700 0.312 0.000 2.478 248 N HA 0.096 4.837 4.740 0.001 0.000 0.291 248 N C 0.419 176.014 175.510 0.141 0.000 1.090 248 N CA 0.038 53.217 53.050 0.214 0.000 0.911 248 N CB 1.950 40.531 38.487 0.158 0.000 1.546 248 N HN 0.450 nan 8.380 nan 0.000 0.500 249 S N 2.347 118.116 115.700 0.115 0.000 2.713 249 S HA -0.279 4.192 4.470 0.001 0.000 0.348 249 S C 0.777 175.409 174.600 0.052 0.000 1.577 249 S CA 1.853 60.094 58.200 0.068 0.000 1.272 249 S CB -0.548 62.678 63.200 0.044 0.000 1.260 249 S HN 0.741 nan 8.310 nan 0.000 0.543 250 K N 1.951 122.383 120.400 0.053 0.000 3.165 250 K HA 0.414 4.735 4.320 0.001 0.000 0.259 250 K C 0.566 177.187 176.600 0.035 0.000 1.282 250 K CA 0.534 56.843 56.287 0.037 0.000 1.259 250 K CB -0.459 32.060 32.500 0.033 0.000 1.546 250 K HN 0.564 nan 8.250 nan 0.000 0.384 251 G N 1.435 110.256 108.800 0.035 0.000 2.525 251 G HA2 -0.219 3.742 3.960 0.001 0.000 0.685 251 G HA3 -0.219 3.742 3.960 0.001 0.000 0.685 251 G C -1.416 173.514 174.900 0.049 0.000 1.290 251 G CA -1.035 44.078 45.100 0.022 0.000 0.915 251 G HN 0.359 nan 8.290 nan 0.000 0.548 252 K N -0.500 119.913 120.400 0.022 0.000 2.315 252 K HA 0.561 4.881 4.320 0.001 0.000 0.291 252 K C -0.274 176.449 176.600 0.204 0.000 1.074 252 K CA 0.179 56.520 56.287 0.090 0.000 0.936 252 K CB 0.419 32.849 32.500 -0.117 0.000 1.049 252 K HN 0.538 nan 8.250 nan 0.000 0.471 253 T N 4.396 119.093 114.554 0.238 0.000 2.977 253 T HA 0.238 4.589 4.350 0.001 0.000 0.346 253 T C 0.216 174.904 174.700 -0.020 0.000 1.140 253 T CA -0.792 61.358 62.100 0.083 0.000 1.040 253 T CB 0.188 69.090 68.868 0.058 0.000 1.046 253 T HN 0.658 nan 8.240 nan 0.000 0.494 254 I N 2.504 122.904 120.570 -0.284 0.000 3.045 254 I HA 0.189 4.360 4.170 0.001 0.000 0.288 254 I C -0.153 175.642 176.117 -0.537 0.000 1.238 254 I CA 0.311 60.997 61.300 -1.024 0.000 1.396 254 I CB 0.379 37.776 38.000 -1.004 0.000 1.355 254 I HN 0.523 nan 8.210 nan 0.000 0.601 255 K N 4.209 124.340 120.400 -0.448 0.000 2.616 255 K HA 0.260 4.581 4.320 0.001 0.000 0.255 255 K C -1.429 175.146 176.600 -0.041 0.000 0.995 255 K CA -0.539 55.715 56.287 -0.054 0.000 0.860 255 K CB 1.881 34.348 32.500 -0.055 0.000 1.264 255 K HN 0.461 nan 8.250 nan 0.000 0.451 256 T N 2.114 116.710 114.554 0.070 0.000 2.738 256 T HA 0.240 4.591 4.350 0.001 0.000 0.298 256 T C -0.213 174.459 174.700 -0.046 0.000 0.962 256 T CA -0.332 61.754 62.100 -0.024 0.000 0.972 256 T CB 0.737 69.568 68.868 -0.062 0.000 0.928 256 T HN 0.326 nan 8.240 nan 0.000 0.474 257 T N 7.509 122.037 114.554 -0.042 0.000 2.758 257 T HA 0.603 4.954 4.350 0.001 0.000 0.285 257 T C -2.555 172.116 174.700 -0.049 0.000 0.981 257 T CA -1.206 60.876 62.100 -0.030 0.000 0.965 257 T CB 1.461 70.332 68.868 0.006 0.000 0.927 257 T HN 0.343 nan 8.240 nan 0.000 0.448 258 P HA 0.584 nan 4.420 nan 0.000 0.318 258 P C -0.700 176.561 177.300 -0.065 0.000 1.364 258 P CA -0.877 62.177 63.100 -0.077 0.000 1.222 258 P CB 2.330 33.974 31.700 -0.093 0.000 1.869 259 E N -0.036 120.121 120.200 -0.071 0.000 2.819 259 E HA 0.413 4.763 4.350 0.001 0.000 0.241 259 E C 0.695 177.260 176.600 -0.057 0.000 0.987 259 E CA -0.856 55.511 56.400 -0.055 0.000 1.024 259 E CB 0.129 29.801 29.700 -0.047 0.000 1.448 259 E HN 0.546 nan 8.360 nan 0.000 0.484 260 G N 1.228 110.002 108.800 -0.043 0.000 3.353 260 G HA2 0.080 4.040 3.960 0.001 0.000 0.247 260 G HA3 0.080 4.040 3.960 0.001 0.000 0.247 260 G C 0.084 174.956 174.900 -0.046 0.000 1.025 260 G CA -0.017 45.059 45.100 -0.040 0.000 1.863 260 G HN 0.074 nan 8.290 nan 0.000 0.635 261 T N 0.260 114.770 114.554 -0.074 0.000 2.900 261 T HA 0.211 4.562 4.350 0.001 0.000 0.307 261 T C 0.261 174.899 174.700 -0.105 0.000 1.065 261 T CA 0.293 62.327 62.100 -0.110 0.000 1.105 261 T CB 1.446 70.214 68.868 -0.167 0.000 0.979 261 T HN 0.492 nan 8.240 nan 0.000 0.544 262 E N 1.800 121.935 120.200 -0.108 0.000 2.114 262 E HA 0.223 4.574 4.350 0.001 0.000 0.266 262 E C -0.585 175.924 176.600 -0.152 0.000 0.896 262 E CA -0.448 55.922 56.400 -0.051 0.000 0.750 262 E CB 0.540 30.303 29.700 0.105 0.000 1.121 262 E HN 0.485 nan 8.360 nan 0.000 0.413 263 E N 3.635 123.715 120.200 -0.199 0.000 2.398 263 E HA 0.260 4.611 4.350 0.001 0.000 0.263 263 E C -0.739 175.825 176.600 -0.061 0.000 1.046 263 E CA 0.142 56.344 56.400 -0.331 0.000 0.908 263 E CB 0.500 29.807 29.700 -0.655 0.000 0.963 263 E HN 0.544 nan 8.360 nan 0.000 0.431 264 W N 0.000 121.323 121.300 0.038 0.000 2.388 264 W HA 0.000 4.661 4.660 0.002 0.000 0.303 264 W CA 0.000 57.413 57.345 0.114 0.000 1.226 264 W CB 0.000 29.510 29.460 0.083 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535