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 1z8y_1_Q 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 0.000 176.137 176.300 -0.271 0.000 0.893 114 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 114 R CB 0.000 29.851 30.300 -0.748 0.000 0.687 115 L N 0.804 121.716 121.223 -0.517 0.000 2.386 115 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 115 L C -1.579 174.955 176.870 -0.561 0.000 0.993 115 L CA -0.602 54.110 54.840 -0.214 0.000 0.819 115 L CB 1.291 43.327 42.059 -0.038 0.000 1.294 115 L HN -0.103 nan 8.230 nan 0.000 0.414 116 F N 1.641 121.676 119.950 0.141 0.000 2.576 116 F HA 0.480 5.007 4.527 0.000 0.000 0.313 116 F C -0.021 175.852 175.800 0.121 0.000 1.078 116 F CA -0.963 57.110 58.000 0.120 0.000 0.921 116 F CB 1.458 40.511 39.000 0.089 0.000 1.232 116 F HN 0.360 nan 8.300 nan 0.000 0.459 117 D N 1.460 121.998 120.400 0.230 0.000 2.372 117 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 117 D C -0.538 175.768 176.300 0.010 0.000 1.121 117 D CA 0.146 54.166 54.000 0.033 0.000 0.898 117 D CB 1.819 42.628 40.800 0.015 0.000 1.202 117 D HN 0.109 nan 8.370 nan 0.000 0.428 118 V N 2.884 122.734 119.914 -0.107 0.000 2.357 118 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 118 V C 0.329 176.371 176.094 -0.086 0.000 1.018 118 V CA -0.701 61.552 62.300 -0.078 0.000 0.841 118 V CB 1.326 33.090 31.823 -0.100 0.000 0.991 118 V HN 0.285 nan 8.190 nan 0.000 0.437 119 K N 3.510 123.881 120.400 -0.049 0.000 2.156 119 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 119 K C -0.038 176.543 176.600 -0.033 0.000 0.950 119 K CA -0.763 55.501 56.287 -0.038 0.000 0.849 119 K CB 1.489 33.978 32.500 -0.019 0.000 1.100 119 K HN 0.814 nan 8.250 nan 0.000 0.434 120 N N 0.728 119.413 118.700 -0.025 0.000 2.366 120 N HA 0.004 4.744 4.740 -0.000 0.000 0.277 120 N C 0.472 175.975 175.510 -0.013 0.000 1.275 120 N CA -0.151 52.888 53.050 -0.018 0.000 0.964 120 N CB 0.344 38.825 38.487 -0.010 0.000 1.167 120 N HN 0.403 nan 8.380 nan 0.000 0.568 121 E N -0.974 119.220 120.200 -0.009 0.000 2.268 121 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 121 E C 0.085 176.682 176.600 -0.005 0.000 0.995 121 E CA 0.960 57.356 56.400 -0.007 0.000 0.836 121 E CB -0.265 29.432 29.700 -0.005 0.000 0.763 121 E HN 0.677 nan 8.360 nan 0.000 0.491 122 D N -1.088 119.310 120.400 -0.004 0.000 2.328 122 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 122 D C 1.062 177.359 176.300 -0.003 0.000 1.066 122 D CA 0.744 54.742 54.000 -0.003 0.000 0.861 122 D CB 0.156 40.955 40.800 -0.001 0.000 0.912 122 D HN 0.229 nan 8.370 nan 0.000 0.521 123 G N 0.332 109.129 108.800 -0.005 0.000 2.205 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 123 G C -0.069 174.826 174.900 -0.008 0.000 0.980 123 G CA 0.199 45.295 45.100 -0.005 0.000 0.632 123 G HN 0.387 nan 8.290 nan 0.000 0.533 124 D N 0.548 120.942 120.400 -0.009 0.000 2.382 124 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 124 D C 0.771 177.055 176.300 -0.025 0.000 1.120 124 D CA -0.102 53.891 54.000 -0.012 0.000 0.890 124 D CB 1.901 42.697 40.800 -0.007 0.000 1.201 124 D HN 0.110 nan 8.370 nan 0.000 0.433 125 V N 2.969 122.863 119.914 -0.034 0.000 2.415 125 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 125 V C 1.348 177.397 176.094 -0.075 0.000 1.042 125 V CA -0.022 62.232 62.300 -0.076 0.000 1.000 125 V CB 0.037 31.808 31.823 -0.086 0.000 1.015 125 V HN 0.444 nan 8.190 nan 0.000 0.478 126 I N 1.889 122.406 120.570 -0.087 0.000 4.025 126 I HA 0.787 4.957 4.170 -0.000 0.000 0.336 126 I C 0.730 176.811 176.117 -0.060 0.000 1.390 126 I CA 0.158 61.433 61.300 -0.043 0.000 1.099 126 I CB 0.352 38.340 38.000 -0.019 0.000 1.049 126 I HN 0.631 nan 8.210 nan 0.000 0.394 127 G N -0.074 108.610 108.800 -0.195 0.000 2.315 127 G HA2 0.437 4.397 3.960 -0.000 0.000 0.294 127 G HA3 0.437 4.397 3.960 -0.000 0.000 0.294 127 G C -1.994 172.605 174.900 -0.503 0.000 1.300 127 G CA -0.814 44.173 45.100 -0.188 0.000 0.843 127 G HN 0.327 nan 8.290 nan 0.000 0.527 128 H N -0.976 118.130 119.070 0.061 0.000 2.895 128 H HA 0.807 5.363 4.556 -0.000 0.000 0.373 128 H C 0.163 175.562 175.328 0.119 0.000 1.174 128 H CA 0.191 56.293 56.048 0.089 0.000 1.144 128 H CB 2.074 31.885 29.762 0.082 0.000 1.793 128 H HN 0.898 nan 8.280 nan 0.000 0.551 129 A N 1.594 124.593 122.820 0.298 0.000 2.356 129 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 129 A C -1.532 176.291 177.584 0.398 0.000 1.119 129 A CA -0.611 51.603 52.037 0.294 0.000 0.790 129 A CB 1.119 20.268 19.000 0.249 0.000 1.273 129 A HN 0.472 nan 8.150 nan 0.000 0.452 130 L N 0.979 122.420 121.223 0.363 0.000 2.408 130 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 130 L C -0.109 176.969 176.870 0.346 0.000 0.986 130 L CA -0.170 54.897 54.840 0.378 0.000 0.820 130 L CB 1.941 44.192 42.059 0.320 0.000 1.303 130 L HN 0.922 nan 8.230 nan 0.000 0.411 131 A N 6.290 129.324 122.820 0.357 0.000 2.260 131 A HA 0.749 5.069 4.320 -0.000 0.000 0.312 131 A C -0.567 177.142 177.584 0.209 0.000 1.321 131 A CA -0.311 51.867 52.037 0.234 0.000 0.928 131 A CB 0.174 19.305 19.000 0.219 0.000 1.158 131 A HN 0.859 nan 8.150 nan 0.000 0.542 132 M N 2.420 122.113 119.600 0.155 0.000 2.365 132 M HA 0.350 4.830 4.480 -0.000 0.000 0.287 132 M C -0.811 175.497 176.300 0.012 0.000 1.154 132 M CA -0.139 55.246 55.300 0.143 0.000 0.941 132 M CB 1.459 34.167 32.600 0.180 0.000 1.704 132 M HN 0.756 nan 8.290 nan 0.000 0.479 133 E N 2.681 122.881 120.200 -0.001 0.000 2.269 133 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 133 E C 0.653 177.210 176.600 -0.071 0.000 1.244 133 E CA 1.536 57.895 56.400 -0.068 0.000 0.713 133 E CB -1.739 27.855 29.700 -0.178 0.000 1.178 133 E HN 1.250 nan 8.360 nan 0.000 0.370 134 G N -0.087 108.693 108.800 -0.033 0.000 2.176 134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 134 G C 0.207 175.094 174.900 -0.023 0.000 0.979 134 G CA 1.006 46.088 45.100 -0.030 0.000 0.641 134 G HN 0.507 nan 8.290 nan 0.000 0.530 135 K N -0.778 119.615 120.400 -0.012 0.000 2.509 135 K HA 0.779 5.099 4.320 -0.000 0.000 0.266 135 K C -0.547 176.086 176.600 0.054 0.000 0.987 135 K CA -0.991 55.304 56.287 0.014 0.000 0.868 135 K CB 2.352 34.885 32.500 0.055 0.000 1.421 135 K HN 0.303 nan 8.250 nan 0.000 0.444 136 V N 1.371 121.318 119.914 0.055 0.000 2.509 136 V HA 0.498 4.618 4.120 -0.000 0.000 0.284 136 V C 0.067 176.328 176.094 0.278 0.000 1.047 136 V CA -0.675 61.706 62.300 0.135 0.000 0.952 136 V CB 0.515 32.398 31.823 0.099 0.000 0.988 136 V HN 0.907 nan 8.190 nan 0.000 0.469 137 M N 3.514 123.305 119.600 0.318 0.000 2.470 137 M HA 0.818 5.298 4.480 -0.000 0.000 0.285 137 M C -1.348 175.133 176.300 0.302 0.000 1.213 137 M CA -0.839 54.679 55.300 0.363 0.000 0.901 137 M CB 2.781 35.557 32.600 0.292 0.000 1.718 137 M HN 0.722 nan 8.290 nan 0.000 0.469 138 K N 0.220 120.775 120.400 0.259 0.000 2.536 138 K HA 0.821 5.141 4.320 -0.000 0.000 0.269 138 K C -3.450 173.217 176.600 0.111 0.000 0.965 138 K CA -1.857 54.517 56.287 0.145 0.000 0.860 138 K CB 1.993 34.512 32.500 0.032 0.000 1.423 138 K HN 0.272 nan 8.250 nan 0.000 0.438 139 P HA 0.021 nan 4.420 nan 0.000 0.271 139 P C 0.258 177.534 177.300 -0.040 0.000 1.216 139 P CA -0.527 62.587 63.100 0.023 0.000 0.771 139 P CB 0.603 32.260 31.700 -0.071 0.000 0.864 140 L N 4.442 125.691 121.223 0.044 0.000 2.141 140 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 140 L C 2.183 179.061 176.870 0.014 0.000 1.094 140 L CA 1.712 56.571 54.840 0.032 0.000 0.763 140 L CB -1.155 40.955 42.059 0.084 0.000 0.908 140 L HN 0.523 nan 8.230 nan 0.000 0.437 141 H N -1.697 117.389 119.070 0.027 0.000 2.545 141 H HA 0.038 4.594 4.556 -0.000 0.000 0.282 141 H C 0.253 175.595 175.328 0.023 0.000 1.020 141 H CA 0.518 56.580 56.048 0.022 0.000 1.243 141 H CB -0.756 29.019 29.762 0.023 0.000 1.377 141 H HN 0.216 nan 8.280 nan 0.000 0.581 142 V N 4.138 123.830 119.914 -0.370 0.000 2.352 142 V HA 0.033 4.153 4.120 -0.000 0.000 0.253 142 V C 0.241 176.263 176.094 -0.121 0.000 1.083 142 V CA -0.231 61.921 62.300 -0.246 0.000 0.993 142 V CB 0.347 32.013 31.823 -0.263 0.000 1.111 142 V HN 0.280 nan 8.190 nan 0.000 0.490 143 K N 4.753 125.117 120.400 -0.059 0.000 2.206 143 K HA 0.605 4.925 4.320 -0.000 0.000 0.268 143 K C 0.415 176.984 176.600 -0.052 0.000 1.111 143 K CA -0.013 56.245 56.287 -0.050 0.000 0.955 143 K CB 1.456 33.947 32.500 -0.015 0.000 1.406 143 K HN 0.753 nan 8.250 nan 0.000 0.427 144 G N 0.935 109.688 108.800 -0.077 0.000 2.634 144 G HA2 0.301 4.261 3.960 -0.000 0.000 0.309 144 G HA3 0.301 4.261 3.960 -0.000 0.000 0.309 144 G C -1.333 173.518 174.900 -0.081 0.000 1.299 144 G CA -0.486 44.574 45.100 -0.066 0.000 0.798 144 G HN 0.202 nan 8.290 nan 0.000 0.490 145 T N 0.994 115.512 114.554 -0.059 0.000 2.823 145 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 145 T C 0.262 174.942 174.700 -0.035 0.000 0.998 145 T CA -0.191 61.879 62.100 -0.050 0.000 0.994 145 T CB 1.482 70.336 68.868 -0.023 0.000 0.960 145 T HN 0.402 nan 8.240 nan 0.000 0.448 146 I N 2.687 123.238 120.570 -0.032 0.000 2.517 146 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 146 I C 0.708 176.866 176.117 0.068 0.000 1.106 146 I CA -0.168 61.142 61.300 0.016 0.000 1.402 146 I CB 0.392 38.397 38.000 0.008 0.000 1.399 146 I HN 0.633 nan 8.210 nan 0.000 0.535 147 D N 7.290 127.754 120.400 0.107 0.000 2.662 147 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 147 D C -0.394 176.033 176.300 0.212 0.000 1.090 147 D CA 0.799 54.875 54.000 0.126 0.000 1.118 147 D CB -0.200 40.671 40.800 0.119 0.000 1.129 147 D HN 0.375 nan 8.370 nan 0.000 0.472 148 H N 1.698 120.788 119.070 0.033 0.000 3.129 148 H HA 0.131 4.687 4.556 -0.000 0.000 0.342 148 H C -2.281 173.039 175.328 -0.014 0.000 1.092 148 H CA -1.128 54.926 56.048 0.010 0.000 1.310 148 H CB 2.237 31.932 29.762 -0.110 0.000 1.932 148 H HN 0.009 nan 8.280 nan 0.000 0.507 149 P HA -0.140 nan 4.420 nan 0.000 0.216 149 P C 1.215 178.509 177.300 -0.009 0.000 1.150 149 P CA 0.994 64.003 63.100 -0.150 0.000 0.837 149 P CB 0.742 32.319 31.700 -0.205 0.000 0.786 150 V N 0.482 120.474 119.914 0.130 0.000 2.300 150 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 150 V C 2.857 179.036 176.094 0.141 0.000 1.034 150 V CA 1.155 63.558 62.300 0.172 0.000 1.021 150 V CB -1.330 30.617 31.823 0.207 0.000 0.662 150 V HN -0.056 nan 8.190 nan 0.000 0.458 151 L N 1.549 122.873 121.223 0.169 0.000 2.187 151 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 151 L C 2.578 179.527 176.870 0.133 0.000 1.100 151 L CA 1.764 56.612 54.840 0.014 0.000 0.765 151 L CB -0.910 41.003 42.059 -0.243 0.000 0.904 151 L HN 0.565 nan 8.230 nan 0.000 0.437 152 S N -0.598 115.173 115.700 0.119 0.000 2.481 152 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 152 S C 1.608 176.269 174.600 0.100 0.000 0.996 152 S CA 0.479 58.738 58.200 0.099 0.000 0.942 152 S CB -0.162 63.072 63.200 0.057 0.000 0.768 152 S HN 0.456 nan 8.310 nan 0.000 0.520 153 K N 0.724 121.175 120.400 0.084 0.000 2.387 153 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 153 K C -0.251 176.379 176.600 0.050 0.000 1.022 153 K CA -0.129 56.192 56.287 0.057 0.000 1.128 153 K CB 0.082 32.601 32.500 0.031 0.000 0.853 153 K HN 0.387 nan 8.250 nan 0.000 0.523 154 L N 2.324 123.592 121.223 0.074 0.000 2.375 154 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 154 L C 0.344 177.241 176.870 0.043 0.000 1.107 154 L CA -0.849 53.974 54.840 -0.029 0.000 0.806 154 L CB 0.563 42.495 42.059 -0.211 0.000 1.146 154 L HN -0.003 nan 8.230 nan 0.000 0.447 155 K N 2.440 122.808 120.400 -0.055 0.000 2.234 155 K HA 0.340 4.660 4.320 -0.000 0.000 0.277 155 K C -1.276 175.274 176.600 -0.084 0.000 1.038 155 K CA -0.171 56.129 56.287 0.021 0.000 0.888 155 K CB 0.928 33.419 32.500 -0.015 0.000 1.091 155 K HN 0.187 nan 8.250 nan 0.000 0.467 156 F N 1.098 120.983 119.950 -0.108 0.000 2.377 156 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 156 F C 0.760 176.418 175.800 -0.238 0.000 1.094 156 F CA -0.227 57.672 58.000 -0.168 0.000 1.093 156 F CB 1.656 40.593 39.000 -0.104 0.000 1.214 156 F HN 0.380 nan 8.300 nan 0.000 0.518 157 T N 3.155 117.516 114.554 -0.323 0.000 2.770 157 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 157 T C -0.252 174.247 174.700 -0.335 0.000 0.988 157 T CA -0.949 60.886 62.100 -0.442 0.000 0.957 157 T CB 0.554 68.918 68.868 -0.839 0.000 0.930 157 T HN 0.336 nan 8.240 nan 0.000 0.443 158 K N 1.751 122.126 120.400 -0.041 0.000 2.326 158 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 158 K C 0.438 177.192 176.600 0.257 0.000 1.018 158 K CA -0.264 56.093 56.287 0.116 0.000 0.962 158 K CB 0.688 33.238 32.500 0.084 0.000 0.953 158 K HN 0.429 nan 8.250 nan 0.000 0.475 159 S N 1.567 117.478 115.700 0.352 0.000 2.204 159 S HA 0.088 4.558 4.470 -0.000 0.000 0.178 159 S C 0.616 175.368 174.600 0.254 0.000 1.493 159 S CA -0.510 57.930 58.200 0.400 0.000 1.266 159 S CB 0.036 63.549 63.200 0.521 0.000 1.232 159 S HN 0.628 nan 8.310 nan 0.000 0.406 160 S N 1.869 117.649 115.700 0.134 0.000 2.389 160 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 160 S C 2.236 176.788 174.600 -0.080 0.000 1.052 160 S CA 1.704 59.928 58.200 0.039 0.000 1.053 160 S CB -0.447 62.764 63.200 0.020 0.000 0.886 160 S HN 0.872 nan 8.310 nan 0.000 0.456 161 A N -0.067 122.614 122.820 -0.231 0.000 2.070 161 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 161 A C 1.390 178.500 177.584 -0.790 0.000 1.159 161 A CA 1.107 52.815 52.037 -0.550 0.000 0.656 161 A CB -0.583 17.961 19.000 -0.761 0.000 0.800 161 A HN 0.682 nan 8.150 nan 0.000 0.453 162 Y N -1.712 118.589 120.300 0.002 0.000 2.531 162 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 162 Y C 0.663 176.565 175.900 0.003 0.000 1.168 162 Y CA -0.313 57.769 58.100 -0.031 0.000 1.226 162 Y CB 0.287 38.706 38.460 -0.069 0.000 1.177 162 Y HN 0.397 nan 8.280 nan 0.000 0.527 163 D N 0.408 120.861 120.400 0.087 0.000 2.751 163 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 163 D C -0.510 175.889 176.300 0.165 0.000 1.149 163 D CA 0.789 54.861 54.000 0.120 0.000 0.682 163 D CB -0.640 40.233 40.800 0.121 0.000 1.068 163 D HN 0.060 nan 8.370 nan 0.000 0.429 164 M N 0.100 119.826 119.600 0.209 0.000 2.716 164 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 164 M C -0.077 176.409 176.300 0.310 0.000 1.223 164 M CA -0.607 54.842 55.300 0.250 0.000 0.871 164 M CB 1.988 34.754 32.600 0.277 0.000 1.739 164 M HN 0.162 nan 8.290 nan 0.000 0.475 165 E N 1.491 121.904 120.200 0.355 0.000 2.290 165 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 165 E C -1.978 174.997 176.600 0.625 0.000 0.889 165 E CA -0.409 56.226 56.400 0.392 0.000 0.760 165 E CB 2.069 31.876 29.700 0.178 0.000 1.206 165 E HN 0.448 nan 8.360 nan 0.000 0.419 166 F N 1.649 121.817 119.950 0.363 0.000 2.629 166 F HA 0.960 5.487 4.527 -0.000 0.000 0.316 166 F C -1.183 174.535 175.800 -0.136 0.000 1.081 166 F CA -1.088 57.046 58.000 0.223 0.000 0.954 166 F CB 1.307 40.373 39.000 0.110 0.000 1.337 166 F HN 0.438 nan 8.300 nan 0.000 0.474 167 A N 1.168 123.824 122.820 -0.272 0.000 2.594 167 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 167 A C -1.473 175.979 177.584 -0.220 0.000 1.071 167 A CA -0.883 50.822 52.037 -0.553 0.000 0.685 167 A CB 1.665 19.891 19.000 -1.289 0.000 1.285 167 A HN 1.007 nan 8.150 nan 0.000 0.405 168 Q N 1.083 120.780 119.800 -0.170 0.000 2.332 168 Q HA 0.478 4.817 4.340 -0.000 0.000 0.263 168 Q C -0.957 174.974 176.000 -0.114 0.000 0.979 168 Q CA -0.146 55.604 55.803 -0.088 0.000 0.885 168 Q CB 0.414 29.113 28.738 -0.065 0.000 1.218 168 Q HN 0.674 nan 8.270 nan 0.000 0.405 169 L N 6.341 127.518 121.223 -0.076 0.000 2.426 169 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 169 L C -1.951 174.878 176.870 -0.068 0.000 1.169 169 L CA -1.921 52.872 54.840 -0.079 0.000 0.836 169 L CB 0.580 42.611 42.059 -0.048 0.000 1.112 169 L HN 0.623 nan 8.230 nan 0.000 0.465 170 P HA -0.026 nan 4.420 nan 0.000 0.270 170 P C 0.934 178.215 177.300 -0.030 0.000 1.223 170 P CA -0.334 62.739 63.100 -0.046 0.000 0.785 170 P CB 0.626 32.304 31.700 -0.036 0.000 0.923 171 V N 1.472 121.373 119.914 -0.021 0.000 2.317 171 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 171 V C 2.043 178.132 176.094 -0.008 0.000 1.065 171 V CA 2.627 64.919 62.300 -0.014 0.000 1.049 171 V CB -1.539 30.277 31.823 -0.010 0.000 0.651 171 V HN 0.691 nan 8.190 nan 0.000 0.450 172 N N 0.314 119.013 118.700 -0.002 0.000 2.289 172 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 172 N C 1.518 177.032 175.510 0.007 0.000 1.016 172 N CA 1.709 54.763 53.050 0.007 0.000 0.872 172 N CB -0.547 37.951 38.487 0.019 0.000 0.973 172 N HN 0.481 nan 8.380 nan 0.000 0.433 173 M N -0.502 119.098 119.600 -0.002 0.000 2.541 173 M HA 0.193 4.673 4.480 -0.000 0.000 0.252 173 M C 1.519 177.814 176.300 -0.007 0.000 1.125 173 M CA 0.285 55.584 55.300 -0.000 0.000 1.091 173 M CB 0.142 32.731 32.600 -0.018 0.000 1.420 173 M HN 0.110 nan 8.290 nan 0.000 0.486 174 R N 0.244 120.737 120.500 -0.013 0.000 2.189 174 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 174 R C 2.383 178.676 176.300 -0.013 0.000 1.092 174 R CA 1.552 57.644 56.100 -0.013 0.000 0.989 174 R CB -0.497 29.793 30.300 -0.015 0.000 0.876 174 R HN 0.431 nan 8.270 nan 0.000 0.457 175 S N 2.100 117.792 115.700 -0.013 0.000 2.363 175 S HA -0.209 4.261 4.470 -0.000 0.000 0.218 175 S C 1.480 176.066 174.600 -0.023 0.000 1.035 175 S CA 1.467 59.658 58.200 -0.014 0.000 1.043 175 S CB -0.360 62.833 63.200 -0.011 0.000 0.986 175 S HN 0.467 nan 8.310 nan 0.000 0.423 176 E N 2.147 122.324 120.200 -0.038 0.000 2.370 176 E HA 0.671 5.021 4.350 -0.000 0.000 0.194 176 E C 0.257 176.786 176.600 -0.119 0.000 1.057 176 E CA 0.069 56.427 56.400 -0.069 0.000 1.011 176 E CB -0.334 29.318 29.700 -0.081 0.000 1.132 176 E HN 0.652 nan 8.360 nan 0.000 0.450 177 A N 0.701 123.479 122.820 -0.071 0.000 2.448 177 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 177 A C -0.297 177.265 177.584 -0.036 0.000 1.080 177 A CA -0.426 51.572 52.037 -0.066 0.000 0.779 177 A CB -0.051 18.951 19.000 0.003 0.000 1.026 177 A HN 0.303 nan 8.150 nan 0.000 0.499 178 F N 0.353 120.323 119.950 0.034 0.000 2.553 178 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 178 F C 1.404 177.222 175.800 0.029 0.000 1.142 178 F CA 0.859 58.879 58.000 0.034 0.000 1.322 178 F CB 0.629 39.661 39.000 0.052 0.000 1.126 178 F HN 0.448 nan 8.300 nan 0.000 0.599 179 T N 3.417 118.144 114.554 0.289 0.000 2.795 179 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 179 T C -1.194 173.584 174.700 0.130 0.000 0.980 179 T CA -0.213 61.978 62.100 0.153 0.000 1.012 179 T CB 0.353 69.281 68.868 0.100 0.000 0.936 179 T HN 0.359 nan 8.240 nan 0.000 0.457 180 Y N 2.068 122.366 120.300 -0.004 0.000 2.361 180 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 180 Y C 0.246 176.159 175.900 0.022 0.000 1.101 180 Y CA -0.394 57.698 58.100 -0.012 0.000 1.137 180 Y CB 1.645 40.039 38.460 -0.109 0.000 1.207 180 Y HN 0.562 nan 8.280 nan 0.000 0.463 181 T N 2.779 116.898 114.554 -0.725 0.000 2.881 181 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 181 T C 0.328 174.797 174.700 -0.385 0.000 1.000 181 T CA -0.055 61.846 62.100 -0.333 0.000 0.978 181 T CB 0.761 69.537 68.868 -0.153 0.000 0.997 181 T HN 0.752 nan 8.240 nan 0.000 0.443 182 S N 2.806 118.497 115.700 -0.016 0.000 2.528 182 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 182 S C 0.413 174.784 174.600 -0.382 0.000 0.985 182 S CA -0.043 58.172 58.200 0.025 0.000 0.914 182 S CB -0.133 63.157 63.200 0.149 0.000 0.776 182 S HN 0.659 nan 8.310 nan 0.000 0.526 183 E N 2.699 122.763 120.200 -0.226 0.000 2.052 183 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 183 E C -0.870 175.655 176.600 -0.124 0.000 1.071 183 E CA -0.184 56.090 56.400 -0.210 0.000 0.851 183 E CB 0.320 29.979 29.700 -0.068 0.000 1.066 183 E HN 0.741 nan 8.360 nan 0.000 0.396 184 H N 1.756 120.842 119.070 0.027 0.000 2.750 184 H HA 0.318 4.874 4.556 -0.000 0.000 0.261 184 H C -2.743 172.676 175.328 0.153 0.000 1.387 184 H CA -2.191 53.896 56.048 0.066 0.000 1.557 184 H CB -0.198 29.438 29.762 -0.209 0.000 1.756 184 H HN 0.267 nan 8.280 nan 0.000 0.580 185 P HA 0.037 nan 4.420 nan 0.000 0.271 185 P C -0.070 177.462 177.300 0.386 0.000 1.244 185 P CA -0.300 62.964 63.100 0.273 0.000 0.793 185 P CB 1.433 33.223 31.700 0.151 0.000 0.984 186 E N -0.314 120.005 120.200 0.199 0.000 2.481 186 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 186 E C 0.749 177.405 176.600 0.092 0.000 0.992 186 E CA 0.730 57.179 56.400 0.082 0.000 0.938 186 E CB -0.039 29.602 29.700 -0.098 0.000 0.933 186 E HN 0.763 nan 8.360 nan 0.000 0.453 187 G N 1.547 110.350 108.800 0.005 0.000 2.356 187 G HA2 0.102 4.062 3.960 -0.000 0.000 0.266 187 G HA3 0.102 4.062 3.960 -0.000 0.000 0.266 187 G C -1.740 172.926 174.900 -0.390 0.000 1.312 187 G CA -1.075 43.906 45.100 -0.198 0.000 0.922 187 G HN 0.292 nan 8.290 nan 0.000 0.480 188 F N 0.843 120.801 119.950 0.013 0.000 2.444 188 F HA 0.800 5.327 4.527 0.000 0.000 0.342 188 F C 0.093 175.747 175.800 -0.244 0.000 1.121 188 F CA -0.443 57.574 58.000 0.028 0.000 0.997 188 F CB 1.619 40.630 39.000 0.018 0.000 1.130 188 F HN 0.439 nan 8.300 nan 0.000 0.454 189 Y N 1.237 121.698 120.300 0.269 0.000 2.772 189 Y HA 0.506 5.056 4.550 0.000 0.000 0.324 189 Y C 0.014 176.023 175.900 0.182 0.000 1.169 189 Y CA -1.029 57.177 58.100 0.177 0.000 1.198 189 Y CB 1.507 40.043 38.460 0.128 0.000 1.402 189 Y HN 0.542 nan 8.280 nan 0.000 0.577 190 N N -0.366 118.506 118.700 0.288 0.000 2.396 190 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 190 N C -1.960 173.741 175.510 0.318 0.000 1.218 190 N CA -0.660 52.551 53.050 0.269 0.000 0.812 190 N CB 2.904 41.492 38.487 0.169 0.000 1.592 190 N HN 0.798 nan 8.380 nan 0.000 0.480 191 W N 0.545 121.867 121.300 0.037 0.000 3.018 191 W HA 0.398 5.058 4.660 -0.000 0.000 0.382 191 W C 0.871 177.380 176.519 -0.017 0.000 1.161 191 W CA -0.554 56.793 57.345 0.002 0.000 1.144 191 W CB -0.544 28.924 29.460 0.013 0.000 1.499 191 W HN 0.710 nan 8.180 nan 0.000 0.596 192 H N 0.038 118.846 119.070 -0.436 0.000 2.394 192 H HA -0.195 4.361 4.556 0.000 0.000 0.297 192 H C 1.009 175.812 175.328 -0.875 0.000 1.113 192 H CA 2.589 58.201 56.048 -0.727 0.000 1.277 192 H CB 0.063 29.266 29.762 -0.932 0.000 1.370 192 H HN 0.305 nan 8.280 nan 0.000 0.506 193 H N -0.675 117.762 119.070 -1.056 0.000 2.529 193 H HA 0.281 4.837 4.556 -0.000 0.000 0.277 193 H C 1.201 176.460 175.328 -0.114 0.000 1.004 193 H CA 0.724 56.421 56.048 -0.586 0.000 1.167 193 H CB 0.691 30.131 29.762 -0.537 0.000 1.445 193 H HN 0.580 nan 8.280 nan 0.000 0.554 194 G N -0.072 108.794 108.800 0.110 0.000 2.278 194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 194 G C -1.150 173.962 174.900 0.354 0.000 1.329 194 G CA -0.502 44.730 45.100 0.220 0.000 1.017 194 G HN 0.405 nan 8.290 nan 0.000 0.472 195 A N -1.068 121.908 122.820 0.261 0.000 2.407 195 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 195 A C 0.126 177.906 177.584 0.327 0.000 1.082 195 A CA 0.306 52.501 52.037 0.264 0.000 0.785 195 A CB 0.779 19.873 19.000 0.158 0.000 1.020 195 A HN 1.785 nan 8.150 nan 0.000 0.489 196 V N 2.348 122.474 119.914 0.354 0.000 2.638 196 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 196 V C -0.116 176.234 176.094 0.428 0.000 1.052 196 V CA -0.556 61.917 62.300 0.289 0.000 0.885 196 V CB 1.564 33.463 31.823 0.126 0.000 0.999 196 V HN 1.017 nan 8.190 nan 0.000 0.424 197 Q N 2.656 122.656 119.800 0.333 0.000 2.256 197 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 197 Q C -1.989 174.106 176.000 0.158 0.000 0.936 197 Q CA -0.662 55.227 55.803 0.142 0.000 0.903 197 Q CB 1.782 30.577 28.738 0.095 0.000 1.263 197 Q HN 0.731 nan 8.270 nan 0.000 0.440 198 Y N 2.369 122.602 120.300 -0.112 0.000 2.338 198 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 198 Y C -1.310 174.421 175.900 -0.282 0.000 0.965 198 Y CA -0.441 57.474 58.100 -0.309 0.000 1.208 198 Y CB 1.544 39.730 38.460 -0.456 0.000 1.132 198 Y HN 0.568 nan 8.280 nan 0.000 0.469 199 S N 3.435 118.720 115.700 -0.691 0.000 2.537 199 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 199 S C 0.090 174.370 174.600 -0.534 0.000 1.142 199 S CA -0.063 57.807 58.200 -0.551 0.000 0.870 199 S CB 0.927 63.946 63.200 -0.302 0.000 1.112 199 S HN 1.701 nan 8.310 nan 0.000 0.466 200 G N 2.025 110.568 108.800 -0.429 0.000 2.341 200 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 200 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 200 G C 1.403 176.091 174.900 -0.354 0.000 1.021 200 G CA 1.036 45.951 45.100 -0.309 0.000 0.905 200 G HN 2.324 nan 8.290 nan 0.000 0.508 201 G N -1.685 106.775 108.800 -0.566 0.000 2.166 201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 201 G C 0.347 175.053 174.900 -0.323 0.000 0.986 201 G CA 1.092 45.937 45.100 -0.425 0.000 0.683 201 G HN 1.226 nan 8.290 nan 0.000 0.527 202 R N -1.106 119.108 120.500 -0.477 0.000 2.686 202 R HA 0.597 4.937 4.340 -0.000 0.000 0.283 202 R C -1.184 175.018 176.300 -0.164 0.000 0.978 202 R CA -0.894 55.082 56.100 -0.206 0.000 0.897 202 R CB 1.245 31.470 30.300 -0.126 0.000 1.192 202 R HN 0.045 nan 8.270 nan 0.000 0.457 203 F N 1.511 121.520 119.950 0.098 0.000 2.391 203 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 203 F C 0.835 176.613 175.800 -0.037 0.000 1.122 203 F CA -0.220 57.806 58.000 0.043 0.000 1.120 203 F CB 1.725 40.664 39.000 -0.101 0.000 1.142 203 F HN 0.421 nan 8.300 nan 0.000 0.483 204 T N 2.751 117.396 114.554 0.153 0.000 2.908 204 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 204 T C -0.481 174.283 174.700 0.107 0.000 1.034 204 T CA -0.765 61.392 62.100 0.094 0.000 1.010 204 T CB 1.949 70.860 68.868 0.071 0.000 1.068 204 T HN 0.535 nan 8.240 nan 0.000 0.481 205 I N -1.913 118.718 120.570 0.102 0.000 3.145 205 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 205 I C -3.209 173.004 176.117 0.160 0.000 1.122 205 I CA -3.553 57.834 61.300 0.144 0.000 0.987 205 I CB 1.877 39.963 38.000 0.142 0.000 1.236 205 I HN 0.323 nan 8.210 nan 0.000 0.453 206 P HA 0.149 nan 4.420 nan 0.000 0.272 206 P C -1.016 176.364 177.300 0.134 0.000 1.223 206 P CA -0.343 62.839 63.100 0.136 0.000 0.784 206 P CB 0.478 32.254 31.700 0.126 0.000 0.923 207 R N 1.655 122.217 120.500 0.103 0.000 2.543 207 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 207 R C 0.887 177.231 176.300 0.073 0.000 1.074 207 R CA 0.908 57.065 56.100 0.096 0.000 1.076 207 R CB -0.570 29.775 30.300 0.075 0.000 0.993 207 R HN 0.825 nan 8.270 nan 0.000 0.459 208 G N 1.992 110.828 108.800 0.061 0.000 2.147 208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 208 G C 0.215 175.104 174.900 -0.018 0.000 1.005 208 G CA 0.214 45.323 45.100 0.014 0.000 0.713 208 G HN 0.478 nan 8.290 nan 0.000 0.515 209 V N -0.565 119.355 119.914 0.010 0.000 3.013 209 V HA 0.495 4.615 4.120 -0.000 0.000 0.238 209 V C 1.820 177.829 176.094 -0.142 0.000 1.161 209 V CA 1.485 63.774 62.300 -0.018 0.000 1.170 209 V CB 0.465 32.374 31.823 0.144 0.000 0.917 209 V HN 0.825 nan 8.190 nan 0.000 0.478 210 G N -0.879 107.893 108.800 -0.047 0.000 2.389 210 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 210 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 210 G C -0.237 174.010 174.900 -1.088 0.000 1.133 210 G CA 0.314 45.215 45.100 -0.332 0.000 0.891 210 G HN 0.586 nan 8.290 nan 0.000 0.485 211 G N -0.080 107.894 108.800 -1.378 0.000 2.510 211 G HA2 0.451 4.411 3.960 -0.000 0.000 0.277 211 G HA3 0.451 4.411 3.960 -0.000 0.000 0.277 211 G C -0.550 173.900 174.900 -0.750 0.000 1.223 211 G CA -0.884 43.373 45.100 -1.404 0.000 0.887 211 G HN 0.745 nan 8.290 nan 0.000 0.485 212 R N 0.208 120.521 120.500 -0.311 0.000 2.494 212 R HA 0.374 4.714 4.340 -0.000 0.000 0.291 212 R C 1.284 177.602 176.300 0.030 0.000 0.953 212 R CA 2.067 58.158 56.100 -0.015 0.000 1.098 212 R CB -0.236 30.068 30.300 0.007 0.000 0.911 212 R HN 2.122 nan 8.270 nan 0.000 0.407 213 G N 3.407 112.290 108.800 0.139 0.000 2.234 213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 213 G C 0.389 175.463 174.900 0.290 0.000 0.997 213 G CA 0.235 45.416 45.100 0.136 0.000 0.623 213 G HN 0.708 nan 8.290 nan 0.000 0.514 214 D N 1.322 121.930 120.400 0.347 0.000 2.355 214 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 214 D C 1.798 178.467 176.300 0.614 0.000 1.004 214 D CA 1.118 55.408 54.000 0.484 0.000 0.880 214 D CB -0.123 40.981 40.800 0.506 0.000 0.911 214 D HN 0.828 nan 8.370 nan 0.000 0.528 215 S N -0.416 115.614 115.700 0.549 0.000 2.510 215 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 215 S C 1.414 176.211 174.600 0.329 0.000 1.284 215 S CA 0.399 58.850 58.200 0.418 0.000 1.059 215 S CB 0.452 63.852 63.200 0.333 0.000 0.901 215 S HN 0.219 nan 8.310 nan 0.000 0.491 216 G N 2.316 111.284 108.800 0.281 0.000 2.253 216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 216 G C 0.276 175.314 174.900 0.228 0.000 0.997 216 G CA -0.302 44.949 45.100 0.252 0.000 0.640 216 G HN 0.788 nan 8.290 nan 0.000 0.496 217 R N 1.904 122.536 120.500 0.220 0.000 2.543 217 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 217 R C -2.305 174.086 176.300 0.152 0.000 1.074 217 R CA -0.883 55.288 56.100 0.118 0.000 1.076 217 R CB 0.784 31.175 30.300 0.153 0.000 0.993 217 R HN 0.260 nan 8.270 nan 0.000 0.459 218 P HA 0.277 nan 4.420 nan 0.000 0.282 218 P C -0.482 176.810 177.300 -0.014 0.000 1.259 218 P CA -0.382 62.701 63.100 -0.029 0.000 0.826 218 P CB 1.050 32.623 31.700 -0.211 0.000 1.064 219 I N 2.360 122.843 120.570 -0.145 0.000 2.354 219 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 219 I C 0.586 176.613 176.117 -0.150 0.000 0.989 219 I CA -0.639 60.550 61.300 -0.185 0.000 1.188 219 I CB 1.071 38.725 38.000 -0.577 0.000 1.342 219 I HN 0.087 nan 8.210 nan 0.000 0.457 220 M N 4.801 124.391 119.600 -0.016 0.000 2.537 220 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 220 M C -0.567 175.832 176.300 0.165 0.000 1.187 220 M CA -0.807 54.496 55.300 0.004 0.000 0.993 220 M CB 1.535 34.129 32.600 -0.010 0.000 1.666 220 M HN 0.475 nan 8.290 nan 0.000 0.461 221 D N 0.413 120.900 120.400 0.146 0.000 2.487 221 D HA 0.242 4.882 4.640 -0.000 0.000 0.262 221 D C 0.195 176.517 176.300 0.037 0.000 1.130 221 D CA -0.496 53.599 54.000 0.159 0.000 1.038 221 D CB 0.300 41.237 40.800 0.229 0.000 1.142 221 D HN 0.356 nan 8.370 nan 0.000 0.575 222 N N -1.145 117.542 118.700 -0.021 0.000 2.609 222 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 222 N C 0.743 176.261 175.510 0.013 0.000 1.157 222 N CA 0.760 53.803 53.050 -0.011 0.000 0.918 222 N CB -0.179 38.288 38.487 -0.034 0.000 0.978 222 N HN 0.508 nan 8.380 nan 0.000 0.448 223 S N -2.120 113.596 115.700 0.026 0.000 2.650 223 S HA 0.369 4.839 4.470 -0.000 0.000 0.240 223 S C 1.173 175.803 174.600 0.050 0.000 1.007 223 S CA 0.129 58.349 58.200 0.033 0.000 0.984 223 S CB 0.326 63.544 63.200 0.030 0.000 0.910 223 S HN 0.265 nan 8.310 nan 0.000 0.509 224 G N 1.519 110.354 108.800 0.058 0.000 2.143 224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 224 G C 0.014 174.974 174.900 0.101 0.000 0.981 224 G CA -0.055 45.102 45.100 0.095 0.000 0.665 224 G HN 0.618 nan 8.290 nan 0.000 0.528 225 R N -0.750 119.773 120.500 0.038 0.000 2.536 225 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 225 R C 0.107 176.340 176.300 -0.112 0.000 1.001 225 R CA -0.788 55.309 56.100 -0.004 0.000 1.027 225 R CB 1.820 32.109 30.300 -0.019 0.000 1.096 225 R HN 0.056 nan 8.270 nan 0.000 0.502 226 V N 2.613 122.420 119.914 -0.178 0.000 2.461 226 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 226 V C 0.766 176.652 176.094 -0.347 0.000 1.047 226 V CA 0.003 62.166 62.300 -0.227 0.000 0.955 226 V CB 1.601 33.338 31.823 -0.143 0.000 0.988 226 V HN 0.651 nan 8.190 nan 0.000 0.471 227 V N 3.793 123.535 119.914 -0.287 0.000 3.621 227 V HA 0.583 4.703 4.120 -0.000 0.000 0.263 227 V C 0.593 176.550 176.094 -0.228 0.000 1.272 227 V CA 1.164 63.238 62.300 -0.375 0.000 1.080 227 V CB 0.547 32.128 31.823 -0.404 0.000 0.816 227 V HN 0.999 nan 8.190 nan 0.000 0.451 228 A N -0.479 122.261 122.820 -0.134 0.000 2.549 228 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 228 A C -1.687 175.840 177.584 -0.096 0.000 1.034 228 A CA -0.451 51.506 52.037 -0.134 0.000 0.655 228 A CB 0.933 19.530 19.000 -0.672 0.000 1.299 228 A HN 0.044 nan 8.150 nan 0.000 0.427 229 I N 1.285 121.821 120.570 -0.057 0.000 2.418 229 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 229 I C -0.477 175.610 176.117 -0.051 0.000 1.008 229 I CA -1.071 60.230 61.300 0.001 0.000 1.104 229 I CB 1.926 39.988 38.000 0.102 0.000 1.264 229 I HN 0.394 nan 8.210 nan 0.000 0.438 230 V N 7.218 127.126 119.914 -0.011 0.000 2.508 230 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 230 V C 0.954 177.091 176.094 0.072 0.000 1.041 230 V CA 0.156 62.452 62.300 -0.006 0.000 1.016 230 V CB 1.129 33.029 31.823 0.128 0.000 0.984 230 V HN 0.679 nan 8.190 nan 0.000 0.478 231 L N 3.637 124.850 121.223 -0.017 0.000 2.537 231 L HA 0.554 4.894 4.340 -0.000 0.000 0.224 231 L C 1.117 177.963 176.870 -0.041 0.000 1.065 231 L CA 0.874 55.752 54.840 0.063 0.000 0.860 231 L CB 0.332 42.402 42.059 0.018 0.000 1.086 231 L HN 0.873 nan 8.230 nan 0.000 0.482 232 G N -1.070 107.476 108.800 -0.424 0.000 2.356 232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 232 G C -1.560 172.475 174.900 -1.442 0.000 1.246 232 G CA 0.007 44.420 45.100 -1.145 0.000 0.889 232 G HN 0.126 nan 8.290 nan 0.000 0.486 233 G N -1.746 106.207 108.800 -1.411 0.000 2.660 233 G HA2 0.792 4.752 3.960 -0.000 0.000 0.290 233 G HA3 0.792 4.752 3.960 -0.000 0.000 0.290 233 G C -1.242 173.526 174.900 -0.219 0.000 1.432 233 G CA 0.462 45.175 45.100 -0.645 0.000 0.807 233 G HN 1.880 nan 8.290 nan 0.000 0.485 234 A N 0.667 123.446 122.820 -0.068 0.000 2.323 234 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 234 A C -0.576 177.044 177.584 0.060 0.000 1.275 234 A CA -0.507 51.528 52.037 -0.003 0.000 0.804 234 A CB 1.063 20.043 19.000 -0.032 0.000 1.152 234 A HN 0.672 nan 8.150 nan 0.000 0.487 235 D N 2.421 122.882 120.400 0.102 0.000 2.368 235 D HA 0.045 4.685 4.640 -0.000 0.000 0.268 235 D C 0.241 176.579 176.300 0.063 0.000 1.298 235 D CA 0.682 54.746 54.000 0.105 0.000 0.938 235 D CB 0.453 41.323 40.800 0.118 0.000 1.101 235 D HN 0.560 nan 8.370 nan 0.000 0.509 236 E N 2.759 122.993 120.200 0.055 0.000 2.542 236 E HA 0.302 4.652 4.350 -0.000 0.000 0.224 236 E C 1.363 177.985 176.600 0.037 0.000 1.110 236 E CA -0.112 56.309 56.400 0.036 0.000 1.350 236 E CB 0.236 29.952 29.700 0.027 0.000 1.302 236 E HN 0.799 nan 8.360 nan 0.000 0.435 237 G N 1.464 110.289 108.800 0.042 0.000 4.825 237 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.224 237 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.224 237 G C 1.507 176.431 174.900 0.041 0.000 1.356 237 G CA 1.389 46.511 45.100 0.038 0.000 0.966 237 G HN 0.479 nan 8.290 nan 0.000 0.690 238 T N -1.415 113.163 114.554 0.039 0.000 2.894 238 T HA 0.425 4.775 4.350 -0.000 0.000 0.258 238 T C 1.314 176.046 174.700 0.055 0.000 1.043 238 T CA 1.431 63.556 62.100 0.042 0.000 1.141 238 T CB 0.217 69.106 68.868 0.035 0.000 0.873 238 T HN 0.689 nan 8.240 nan 0.000 0.449 239 R N 0.114 120.649 120.500 0.059 0.000 2.888 239 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 239 R C -1.253 175.096 176.300 0.083 0.000 1.045 239 R CA -0.665 55.480 56.100 0.075 0.000 0.962 239 R CB 1.894 32.236 30.300 0.069 0.000 1.210 239 R HN 0.053 nan 8.270 nan 0.000 0.479 240 T N 1.173 115.791 114.554 0.107 0.000 2.772 240 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 240 T C -0.475 174.279 174.700 0.090 0.000 0.994 240 T CA -0.467 61.709 62.100 0.127 0.000 0.951 240 T CB 1.364 70.362 68.868 0.218 0.000 0.933 240 T HN 0.616 nan 8.240 nan 0.000 0.447 241 A N 4.515 127.363 122.820 0.048 0.000 2.328 241 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 241 A C -0.037 177.525 177.584 -0.036 0.000 1.160 241 A CA -0.575 51.470 52.037 0.012 0.000 0.818 241 A CB 0.141 19.139 19.000 -0.004 0.000 1.087 241 A HN 0.858 nan 8.150 nan 0.000 0.504 242 L N 1.800 122.997 121.223 -0.044 0.000 2.357 242 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 242 L C 0.821 177.614 176.870 -0.128 0.000 1.080 242 L CA -0.438 54.315 54.840 -0.145 0.000 0.803 242 L CB 1.700 43.653 42.059 -0.177 0.000 1.174 242 L HN 0.676 nan 8.230 nan 0.000 0.443 243 S N 2.386 117.955 115.700 -0.218 0.000 2.438 243 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 243 S C -0.530 173.986 174.600 -0.141 0.000 1.141 243 S CA -0.658 57.445 58.200 -0.162 0.000 1.080 243 S CB 0.566 63.642 63.200 -0.207 0.000 0.978 243 S HN 0.428 nan 8.310 nan 0.000 0.479 244 V N 2.690 122.553 119.914 -0.085 0.000 3.078 244 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 244 V C -0.764 175.266 176.094 -0.107 0.000 1.138 244 V CA -0.881 61.359 62.300 -0.100 0.000 1.007 244 V CB 1.673 33.433 31.823 -0.106 0.000 1.045 244 V HN 0.505 nan 8.190 nan 0.000 0.432 245 V N 2.848 122.667 119.914 -0.158 0.000 2.435 245 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 245 V C 0.515 176.347 176.094 -0.437 0.000 1.030 245 V CA 0.623 62.733 62.300 -0.316 0.000 0.881 245 V CB 1.540 33.164 31.823 -0.332 0.000 0.983 245 V HN 1.352 nan 8.190 nan 0.000 0.445 246 T N 0.682 114.884 114.554 -0.587 0.000 2.804 246 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 246 T C -1.351 172.837 174.700 -0.852 0.000 1.099 246 T CA -0.749 61.128 62.100 -0.373 0.000 1.011 246 T CB 2.152 71.052 68.868 0.054 0.000 1.291 246 T HN 0.496 nan 8.240 nan 0.000 0.523 247 W N 1.533 122.787 121.300 -0.077 0.000 3.022 247 W HA 0.394 5.054 4.660 -0.000 0.000 0.335 247 W C -0.010 176.547 176.519 0.063 0.000 1.133 247 W CA -0.834 56.426 57.345 -0.143 0.000 1.219 247 W CB 2.116 31.336 29.460 -0.399 0.000 1.409 247 W HN 1.053 nan 8.180 nan 0.000 0.507 248 N N -0.447 118.360 118.700 0.178 0.000 2.431 248 N HA 0.204 4.944 4.740 -0.000 0.000 0.289 248 N C 0.676 176.268 175.510 0.137 0.000 1.277 248 N CA -0.552 52.577 53.050 0.132 0.000 0.972 248 N CB 0.783 39.306 38.487 0.060 0.000 1.143 248 N HN 0.091 nan 8.380 nan 0.000 0.578 249 S N -0.186 115.559 115.700 0.076 0.000 2.383 249 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 249 S C 1.319 175.953 174.600 0.057 0.000 1.030 249 S CA 1.061 59.297 58.200 0.059 0.000 1.002 249 S CB -0.187 63.030 63.200 0.028 0.000 0.829 249 S HN 0.473 nan 8.310 nan 0.000 0.467 250 K N 0.424 120.854 120.400 0.051 0.000 2.487 250 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 250 K C 1.331 177.957 176.600 0.044 0.000 1.027 250 K CA 0.673 56.983 56.287 0.038 0.000 1.054 250 K CB -0.409 32.108 32.500 0.028 0.000 0.824 250 K HN 0.473 nan 8.250 nan 0.000 0.510 251 G N 2.103 110.952 108.800 0.081 0.000 2.132 251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 251 G C -0.025 174.979 174.900 0.172 0.000 0.989 251 G CA 0.350 45.504 45.100 0.089 0.000 0.676 251 G HN 0.307 nan 8.290 nan 0.000 0.522 252 K N 1.735 122.210 120.400 0.126 0.000 2.276 252 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 252 K C 0.837 177.391 176.600 -0.078 0.000 1.044 252 K CA 0.101 56.414 56.287 0.044 0.000 0.944 252 K CB 0.369 32.869 32.500 0.000 0.000 1.012 252 K HN 0.107 nan 8.250 nan 0.000 0.472 253 T N 4.776 119.138 114.554 -0.320 0.000 2.930 253 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 253 T C 0.296 174.547 174.700 -0.749 0.000 1.045 253 T CA -0.107 61.434 62.100 -0.931 0.000 1.134 253 T CB 0.039 68.126 68.868 -1.303 0.000 0.961 253 T HN 0.461 nan 8.240 nan 0.000 0.545 254 I N 1.871 122.036 120.570 -0.674 0.000 2.686 254 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 254 I C -0.271 175.744 176.117 -0.170 0.000 1.114 254 I CA -0.987 60.166 61.300 -0.245 0.000 1.038 254 I CB 2.537 40.437 38.000 -0.166 0.000 1.238 254 I HN 0.462 nan 8.210 nan 0.000 0.420 255 K N 3.892 124.317 120.400 0.041 0.000 2.502 255 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 255 K C -1.386 175.209 176.600 -0.009 0.000 0.947 255 K CA -0.273 56.026 56.287 0.021 0.000 0.834 255 K CB 1.713 34.269 32.500 0.094 0.000 1.112 255 K HN 0.623 nan 8.250 nan 0.000 0.427 256 T N 2.838 117.377 114.554 -0.026 0.000 2.771 256 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 256 T C -0.897 173.781 174.700 -0.037 0.000 0.982 256 T CA -0.404 61.685 62.100 -0.019 0.000 0.978 256 T CB 1.473 70.345 68.868 0.007 0.000 0.930 256 T HN 0.497 nan 8.240 nan 0.000 0.447 257 T N 5.292 119.818 114.554 -0.046 0.000 2.890 257 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 257 T C -2.471 172.193 174.700 -0.060 0.000 0.993 257 T CA -1.145 60.916 62.100 -0.066 0.000 0.979 257 T CB 1.387 70.209 68.868 -0.077 0.000 0.967 257 T HN 0.276 nan 8.240 nan 0.000 0.441 258 P HA 0.246 nan 4.420 nan 0.000 0.274 258 P C -0.013 177.255 177.300 -0.053 0.000 1.231 258 P CA -0.681 62.388 63.100 -0.052 0.000 0.790 258 P CB 0.654 32.323 31.700 -0.050 0.000 0.951 259 E N 0.828 121.004 120.200 -0.040 0.000 2.392 259 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 259 E C 0.790 177.370 176.600 -0.032 0.000 1.024 259 E CA 0.676 57.054 56.400 -0.036 0.000 0.903 259 E CB -0.175 29.509 29.700 -0.027 0.000 0.963 259 E HN 0.750 nan 8.360 nan 0.000 0.432 260 G N 3.197 111.978 108.800 -0.032 0.000 2.157 260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 260 G C 0.318 175.197 174.900 -0.035 0.000 0.982 260 G CA 0.254 45.341 45.100 -0.022 0.000 0.650 260 G HN 0.595 nan 8.290 nan 0.000 0.527 261 T N 0.899 115.412 114.554 -0.068 0.000 2.888 261 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 261 T C 0.109 174.736 174.700 -0.121 0.000 1.001 261 T CA 0.627 62.655 62.100 -0.120 0.000 1.147 261 T CB 1.440 70.215 68.868 -0.155 0.000 0.931 261 T HN 0.394 nan 8.240 nan 0.000 0.541 262 E N 2.613 122.724 120.200 -0.148 0.000 2.165 262 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 262 E C -0.648 175.809 176.600 -0.238 0.000 0.889 262 E CA -0.546 55.796 56.400 -0.098 0.000 0.756 262 E CB 0.852 30.589 29.700 0.063 0.000 1.131 262 E HN 0.561 nan 8.360 nan 0.000 0.411 263 E N 4.551 124.608 120.200 -0.239 0.000 2.081 263 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 263 E C -0.202 176.393 176.600 -0.007 0.000 1.180 263 E CA -0.296 55.879 56.400 -0.374 0.000 0.926 263 E CB 0.364 29.559 29.700 -0.842 0.000 1.035 263 E HN 0.359 nan 8.360 nan 0.000 0.418 264 W N 0.000 121.374 121.300 0.123 0.000 2.388 264 W HA 0.000 4.660 4.660 0.000 0.000 0.303 264 W CA 0.000 57.456 57.345 0.185 0.000 1.226 264 W CB 0.000 29.579 29.460 0.199 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535