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 1wyk_1_D DATA FIRST_RESID 113 DATA SEQUENCE MRLFDVKNED GDVIGHALAM EGKVMKPLHV KGTIDHPVLS KLKFTKSSAY DATA SEQUENCE DMEFAQLPVN MRSEAFTYTS EHPEGFYNWH HGAVQYSGGR FTIPRGVGGR DATA SEQUENCE GDSGRPIMDN SGRVVAIVLG GADEGTRTAL SVVTWNSKGK TIKTTPEGTE DATA SEQUENCE EW 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.104 176.300 -0.326 0.000 1.140 113 M CA 0.000 55.177 55.300 -0.206 0.000 0.988 113 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 114 R N 0.641 120.817 120.500 -0.540 0.000 2.541 114 R HA 0.231 nan 4.340 nan 0.000 0.332 114 R C -2.405 173.626 176.300 -0.448 0.000 0.951 114 R CA -0.653 55.146 56.100 -0.501 0.000 1.136 114 R CB 1.850 31.675 30.300 -0.792 0.000 1.449 114 R HN 0.261 8.227 8.270 -0.506 0.000 0.531 115 L N -0.123 120.692 121.223 -0.679 0.000 2.385 115 L HA 0.618 nan 4.340 nan 0.000 0.273 115 L C -2.010 174.441 176.870 -0.697 0.000 0.990 115 L CA -0.586 54.056 54.840 -0.330 0.000 0.821 115 L CB 2.453 44.503 42.059 -0.015 0.000 1.279 115 L HN -0.556 7.204 8.230 -0.784 0.000 0.412 116 F N 4.879 124.923 119.950 0.156 0.000 2.565 116 F HA 0.286 nan 4.527 nan 0.000 0.313 116 F C -1.188 174.678 175.800 0.109 0.000 1.091 116 F CA -1.355 56.717 58.000 0.120 0.000 0.915 116 F CB 3.599 42.653 39.000 0.089 0.000 1.208 116 F HN 0.848 9.311 8.300 0.270 0.000 0.453 117 D N 1.903 122.422 120.400 0.198 0.000 2.362 117 D HA 0.262 nan 4.640 nan 0.000 0.242 117 D C -1.184 175.114 176.300 -0.003 0.000 1.132 117 D CA 0.513 54.508 54.000 -0.007 0.000 0.907 117 D CB 0.902 41.691 40.800 -0.018 0.000 1.195 117 D HN 0.177 8.674 8.370 0.212 0.000 0.429 118 V N 1.116 120.959 119.914 -0.118 0.000 2.448 118 V HA 0.514 nan 4.120 nan 0.000 0.295 118 V C -1.292 174.750 176.094 -0.086 0.000 1.025 118 V CA -1.105 61.152 62.300 -0.073 0.000 0.859 118 V CB 1.660 33.432 31.823 -0.085 0.000 0.988 118 V HN 0.077 8.105 8.190 -0.271 0.000 0.431 119 K N 5.575 125.945 120.400 -0.051 0.000 2.340 119 K HA 0.789 nan 4.320 nan 0.000 0.244 119 K C -1.447 175.133 176.600 -0.033 0.000 0.973 119 K CA -1.829 54.433 56.287 -0.041 0.000 0.828 119 K CB 3.571 36.056 32.500 -0.024 0.000 1.226 119 K HN 0.693 8.818 8.250 -0.037 0.103 0.437 120 N N 1.755 120.440 118.700 -0.025 0.000 2.514 120 N HA 0.068 nan 4.740 nan 0.000 0.299 120 N C 1.283 176.784 175.510 -0.014 0.000 1.292 120 N CA -1.742 51.297 53.050 -0.018 0.000 0.963 120 N CB 0.405 38.885 38.487 -0.011 0.000 1.124 120 N HN 0.290 8.655 8.380 -0.024 0.000 0.580 121 E N -1.101 119.092 120.200 -0.010 0.000 2.153 121 E HA -0.225 nan 4.350 nan 0.000 0.194 121 E C 0.137 176.734 176.600 -0.006 0.000 0.988 121 E CA 2.776 59.171 56.400 -0.008 0.000 0.811 121 E CB -0.159 29.537 29.700 -0.007 0.000 0.746 121 E HN 0.301 8.655 8.360 -0.010 0.000 0.466 122 D N -3.565 116.832 120.400 -0.005 0.000 2.325 122 D HA 0.119 nan 4.640 nan 0.000 0.234 122 D C 0.409 176.707 176.300 -0.004 0.000 1.122 122 D CA -0.390 53.608 54.000 -0.004 0.000 0.850 122 D CB -0.316 40.483 40.800 -0.002 0.000 0.921 122 D HN -0.625 7.887 8.370 -0.005 -0.145 0.513 123 G N 0.209 109.005 108.800 -0.006 0.000 2.153 123 G HA2 -0.413 nan 3.960 nan 0.000 0.252 123 G HA3 -0.413 nan 3.960 nan 0.000 0.252 123 G C -0.412 174.482 174.900 -0.009 0.000 0.994 123 G CA 0.400 45.496 45.100 -0.006 0.000 0.698 123 G HN -0.532 7.657 8.290 -0.008 0.097 0.521 124 D N 1.636 122.029 120.400 -0.011 0.000 2.308 124 D HA 0.098 nan 4.640 nan 0.000 0.251 124 D C -0.366 175.918 176.300 -0.027 0.000 1.127 124 D CA 0.118 54.111 54.000 -0.013 0.000 0.876 124 D CB 1.028 41.823 40.800 -0.007 0.000 1.176 124 D HN -0.425 8.155 8.370 -0.010 -0.216 0.446 125 V N 3.501 123.393 119.914 -0.037 0.000 2.479 125 V HA 0.050 nan 4.120 nan 0.000 0.281 125 V C 0.388 176.439 176.094 -0.072 0.000 1.031 125 V CA 1.149 63.401 62.300 -0.080 0.000 1.038 125 V CB -0.583 31.185 31.823 -0.092 0.000 0.981 125 V HN 0.498 8.673 8.190 -0.025 0.000 0.478 126 I N 0.861 121.379 120.570 -0.087 0.000 4.154 126 I HA 0.566 nan 4.170 nan 0.000 0.334 126 I C -0.914 175.181 176.117 -0.037 0.000 1.371 126 I CA -1.190 60.088 61.300 -0.036 0.000 1.110 126 I CB 0.911 38.902 38.000 -0.015 0.000 1.085 126 I HN 0.886 8.923 8.210 -0.110 0.107 0.398 127 G N -1.594 107.111 108.800 -0.158 0.000 2.341 127 G HA2 0.171 nan 3.960 nan 0.000 0.299 127 G HA3 0.171 nan 3.960 nan 0.000 0.299 127 G C -3.093 171.547 174.900 -0.433 0.000 1.274 127 G CA 0.594 45.629 45.100 -0.110 0.000 0.853 127 G HN -0.840 7.292 8.290 -0.265 0.000 0.493 128 H N -1.729 117.389 119.070 0.079 0.000 2.961 128 H HA 0.577 nan 4.556 nan 0.000 0.371 128 H C -1.711 173.704 175.328 0.145 0.000 1.190 128 H CA -1.368 54.745 56.048 0.109 0.000 1.138 128 H CB 4.288 34.111 29.762 0.101 0.000 1.816 128 H HN -0.238 8.146 8.280 0.174 0.000 0.551 129 A N 0.247 123.260 122.820 0.323 0.000 2.380 129 A HA 0.799 nan 4.320 nan 0.000 0.315 129 A C -2.304 175.552 177.584 0.454 0.000 1.101 129 A CA -1.870 50.368 52.037 0.335 0.000 0.771 129 A CB 3.301 22.477 19.000 0.294 0.000 1.287 129 A HN 1.064 9.429 8.150 0.359 0.000 0.436 130 L N -4.061 117.411 121.223 0.416 0.000 2.393 130 L HA 0.964 nan 4.340 nan 0.000 0.260 130 L C -2.155 174.973 176.870 0.430 0.000 1.002 130 L CA -1.738 53.379 54.840 0.462 0.000 0.818 130 L CB 3.486 45.795 42.059 0.416 0.000 1.369 130 L HN 0.722 9.163 8.230 0.352 0.000 0.412 131 A N 0.253 123.341 122.820 0.447 0.000 2.269 131 A HA 0.750 nan 4.320 nan 0.000 0.302 131 A C -2.211 175.535 177.584 0.270 0.000 1.266 131 A CA -0.847 51.365 52.037 0.291 0.000 0.894 131 A CB 0.457 19.605 19.000 0.247 0.000 1.147 131 A HN 0.877 9.185 8.150 0.443 0.108 0.537 132 M N 4.832 124.545 119.600 0.188 0.000 2.284 132 M HA 0.198 nan 4.480 nan 0.000 0.281 132 M C -1.281 175.034 176.300 0.026 0.000 1.083 132 M CA 0.235 55.634 55.300 0.164 0.000 0.965 132 M CB 3.895 36.609 32.600 0.190 0.000 1.717 132 M HN 0.789 9.161 8.290 0.137 0.000 0.479 133 E N 5.240 125.449 120.200 0.016 0.000 2.228 133 E HA -0.396 nan 4.350 nan 0.000 0.213 133 E C -0.323 176.241 176.600 -0.060 0.000 1.282 133 E CA 1.256 57.628 56.400 -0.047 0.000 0.707 133 E CB -2.630 26.995 29.700 -0.125 0.000 1.150 133 E HN 0.607 9.005 8.360 0.064 0.000 0.362 134 G N -5.799 102.986 108.800 -0.026 0.000 2.168 134 G HA2 -0.490 nan 3.960 nan 0.000 0.257 134 G HA3 -0.490 nan 3.960 nan 0.000 0.257 134 G C -1.112 173.775 174.900 -0.021 0.000 0.997 134 G CA 0.481 45.565 45.100 -0.025 0.000 0.708 134 G HN 0.544 8.830 8.290 -0.007 0.000 0.520 135 K N -2.540 117.854 120.400 -0.011 0.000 2.482 135 K HA 0.744 nan 4.320 nan 0.000 0.257 135 K C -2.570 174.059 176.600 0.049 0.000 0.969 135 K CA -1.497 54.800 56.287 0.016 0.000 0.842 135 K CB 4.550 37.059 32.500 0.014 0.000 1.359 135 K HN -0.624 7.467 8.250 -0.007 0.155 0.441 136 V N 1.448 121.388 119.914 0.042 0.000 2.472 136 V HA 0.790 nan 4.120 nan 0.000 0.290 136 V C -1.920 174.309 176.094 0.225 0.000 1.037 136 V CA -2.296 60.066 62.300 0.104 0.000 0.908 136 V CB 1.995 33.820 31.823 0.004 0.000 0.985 136 V HN 0.363 8.545 8.190 -0.012 0.000 0.454 137 M N 7.742 127.515 119.600 0.289 0.000 2.446 137 M HA 0.796 nan 4.480 nan 0.000 0.294 137 M C -2.234 174.253 176.300 0.311 0.000 1.158 137 M CA -0.660 54.841 55.300 0.335 0.000 0.899 137 M CB 4.313 37.074 32.600 0.268 0.000 1.687 137 M HN 0.865 9.325 8.290 0.283 0.000 0.455 138 K N -1.181 119.392 120.400 0.287 0.000 2.551 138 K HA 0.646 nan 4.320 nan 0.000 0.269 138 K C -3.169 173.506 176.600 0.124 0.000 0.949 138 K CA -2.625 53.770 56.287 0.181 0.000 0.849 138 K CB 1.575 34.140 32.500 0.108 0.000 1.411 138 K HN 0.586 9.037 8.250 0.335 0.000 0.432 139 P HA -0.091 nan 4.420 nan 0.000 0.264 139 P C -0.068 177.200 177.300 -0.053 0.000 1.193 139 P CA 0.133 63.237 63.100 0.006 0.000 0.763 139 P CB 0.035 31.656 31.700 -0.131 0.000 0.810 140 L N 5.514 126.761 121.223 0.040 0.000 2.083 140 L HA -0.308 nan 4.340 nan 0.000 0.209 140 L C 1.026 177.899 176.870 0.005 0.000 1.083 140 L CA 2.595 57.453 54.840 0.031 0.000 0.752 140 L CB 0.214 42.321 42.059 0.080 0.000 0.899 140 L HN 0.630 8.887 8.230 0.104 0.036 0.433 141 H N -3.716 115.372 119.070 0.029 0.000 2.518 141 H HA -0.170 nan 4.556 nan 0.000 0.289 141 H C 0.422 175.764 175.328 0.024 0.000 1.051 141 H CA 1.888 57.949 56.048 0.023 0.000 1.280 141 H CB -0.427 29.351 29.762 0.026 0.000 1.380 141 H HN -0.219 8.392 8.280 0.148 -0.242 0.566 142 V N 3.440 123.127 119.914 -0.378 0.000 2.370 142 V HA -0.059 nan 4.120 nan 0.000 0.257 142 V C -0.849 175.174 176.094 -0.119 0.000 1.064 142 V CA -0.024 62.133 62.300 -0.238 0.000 0.975 142 V CB -1.453 30.209 31.823 -0.267 0.000 1.067 142 V HN -0.621 7.151 8.190 -0.432 0.159 0.485 143 K N 9.227 129.592 120.400 -0.059 0.000 2.206 143 K HA 0.311 nan 4.320 nan 0.000 0.268 143 K C -0.416 176.151 176.600 -0.056 0.000 1.111 143 K CA -1.320 54.934 56.287 -0.055 0.000 0.955 143 K CB -1.588 30.898 32.500 -0.023 0.000 1.406 143 K HN -0.046 8.190 8.250 -0.024 0.000 0.427 144 G N 0.821 109.573 108.800 -0.080 0.000 2.619 144 G HA2 0.303 nan 3.960 nan 0.000 0.305 144 G HA3 0.303 nan 3.960 nan 0.000 0.305 144 G C -1.727 173.122 174.900 -0.086 0.000 1.330 144 G CA -0.038 45.021 45.100 -0.068 0.000 0.789 144 G HN -0.664 7.562 8.290 -0.108 0.000 0.487 145 T N 2.883 117.399 114.554 -0.063 0.000 2.794 145 T HA 0.381 nan 4.350 nan 0.000 0.280 145 T C 0.172 174.850 174.700 -0.037 0.000 0.987 145 T CA -0.482 61.583 62.100 -0.058 0.000 0.993 145 T CB 1.235 70.083 68.868 -0.034 0.000 0.939 145 T HN 0.198 8.409 8.240 -0.049 0.000 0.449 146 I N 4.751 125.299 120.570 -0.035 0.000 2.618 146 I HA -0.191 nan 4.170 nan 0.000 0.284 146 I C -0.006 176.146 176.117 0.059 0.000 1.146 146 I CA 0.819 62.130 61.300 0.019 0.000 1.425 146 I CB 0.465 38.476 38.000 0.018 0.000 1.383 146 I HN 0.478 8.648 8.210 -0.067 0.000 0.562 147 D N 10.165 130.625 120.400 0.101 0.000 2.767 147 D HA -0.121 nan 4.640 nan 0.000 0.231 147 D C -1.676 174.738 176.300 0.190 0.000 1.105 147 D CA 0.185 54.253 54.000 0.114 0.000 1.024 147 D CB -1.495 39.369 40.800 0.107 0.000 1.123 147 D HN 0.267 8.704 8.370 0.112 0.000 0.470 148 H N 1.666 120.747 119.070 0.019 0.000 3.087 148 H HA 0.250 nan 4.556 nan 0.000 0.348 148 H C -1.763 173.551 175.328 -0.024 0.000 1.092 148 H CA -1.193 54.851 56.048 -0.006 0.000 1.285 148 H CB 2.899 32.582 29.762 -0.132 0.000 1.875 148 H HN -0.156 8.130 8.280 0.118 0.064 0.512 149 P HA -0.140 nan 4.420 nan 0.000 0.218 149 P C 0.364 177.665 177.300 0.002 0.000 1.149 149 P CA 2.392 65.431 63.100 -0.101 0.000 0.817 149 P CB 0.386 31.989 31.700 -0.160 0.000 0.785 150 V N -2.083 117.900 119.914 0.116 0.000 2.492 150 V HA -0.121 nan 4.120 nan 0.000 0.241 150 V C 2.479 178.647 176.094 0.124 0.000 1.041 150 V CA 3.154 65.539 62.300 0.141 0.000 1.057 150 V CB 0.078 31.999 31.823 0.163 0.000 0.711 150 V HN -0.753 7.480 8.190 0.107 0.021 0.468 151 L N -1.091 120.224 121.223 0.152 0.000 2.079 151 L HA -0.413 nan 4.340 nan 0.000 0.210 151 L C 2.386 179.350 176.870 0.157 0.000 1.081 151 L CA 3.299 58.150 54.840 0.017 0.000 0.752 151 L CB -0.698 41.207 42.059 -0.257 0.000 0.896 151 L HN -0.617 7.866 8.230 0.423 0.000 0.433 152 S N -1.820 113.950 115.700 0.116 0.000 2.507 152 S HA -0.193 nan 4.470 nan 0.000 0.235 152 S C 1.179 175.840 174.600 0.103 0.000 0.988 152 S CA 2.457 60.711 58.200 0.090 0.000 0.944 152 S CB -0.126 63.099 63.200 0.041 0.000 0.762 152 S HN -0.108 8.268 8.310 0.110 0.000 0.526 153 K N -1.202 119.261 120.400 0.104 0.000 2.353 153 K HA 0.161 nan 4.320 nan 0.000 0.195 153 K C -0.413 176.238 176.600 0.086 0.000 1.031 153 K CA -1.089 55.244 56.287 0.077 0.000 1.079 153 K CB 0.678 33.203 32.500 0.041 0.000 0.857 153 K HN -0.243 7.888 8.250 0.100 0.178 0.535 154 L N -0.982 120.310 121.223 0.116 0.000 2.472 154 L HA -0.083 nan 4.340 nan 0.000 0.260 154 L C -0.787 176.126 176.870 0.072 0.000 1.209 154 L CA -0.523 54.324 54.840 0.012 0.000 0.817 154 L CB 0.552 42.509 42.059 -0.169 0.000 1.106 154 L HN -0.905 7.429 8.230 0.172 0.000 0.479 155 K N 1.640 122.007 120.400 -0.054 0.000 2.248 155 K HA -0.037 nan 4.320 nan 0.000 0.281 155 K C -0.823 175.694 176.600 -0.138 0.000 1.054 155 K CA -0.260 56.022 56.287 -0.009 0.000 0.903 155 K CB 0.570 33.042 32.500 -0.047 0.000 1.077 155 K HN 0.043 8.228 8.250 -0.110 0.000 0.474 156 F N 4.121 123.992 119.950 -0.131 0.000 2.422 156 F HA 0.264 nan 4.527 nan 0.000 0.333 156 F C 0.009 175.647 175.800 -0.271 0.000 1.095 156 F CA -1.183 56.697 58.000 -0.201 0.000 1.038 156 F CB 1.819 40.747 39.000 -0.120 0.000 1.156 156 F HN 0.114 8.619 8.300 0.342 0.000 0.483 157 T N 6.626 120.947 114.554 -0.389 0.000 2.767 157 T HA 0.283 nan 4.350 nan 0.000 0.284 157 T C -1.033 173.549 174.700 -0.196 0.000 0.973 157 T CA -0.450 61.408 62.100 -0.405 0.000 0.996 157 T CB 0.700 69.086 68.868 -0.803 0.000 0.927 157 T HN 0.991 8.702 8.240 -0.709 0.104 0.456 158 K N 6.463 126.855 120.400 -0.012 0.000 2.098 158 K HA 0.486 nan 4.320 nan 0.000 0.261 158 K C -0.824 175.863 176.600 0.145 0.000 0.987 158 K CA -0.419 55.919 56.287 0.085 0.000 0.916 158 K CB 1.443 33.975 32.500 0.054 0.000 1.039 158 K HN 0.446 8.683 8.250 -0.021 0.000 0.455 159 S N 2.477 118.288 115.700 0.185 0.000 2.386 159 S HA 0.319 nan 4.470 nan 0.000 0.152 159 S C 0.678 175.334 174.600 0.093 0.000 1.511 159 S CA -1.621 56.690 58.200 0.185 0.000 1.246 159 S CB -0.085 63.323 63.200 0.346 0.000 1.338 159 S HN 0.540 8.961 8.310 0.185 0.000 0.409 160 S N 5.145 120.859 115.700 0.023 0.000 2.442 160 S HA -0.212 nan 4.470 nan 0.000 0.236 160 S C 1.940 176.471 174.600 -0.115 0.000 1.007 160 S CA 2.070 60.259 58.200 -0.018 0.000 0.965 160 S CB -0.077 63.112 63.200 -0.018 0.000 0.773 160 S HN 0.371 8.696 8.310 0.025 0.000 0.504 161 A N 2.318 124.981 122.820 -0.261 0.000 2.019 161 A HA -0.125 nan 4.320 nan 0.000 0.219 161 A C 0.561 177.715 177.584 -0.716 0.000 1.164 161 A CA 2.043 53.749 52.037 -0.551 0.000 0.644 161 A CB -0.344 18.168 19.000 -0.813 0.000 0.805 161 A HN 0.259 8.251 8.150 -0.208 0.033 0.449 162 Y N -6.590 113.708 120.300 -0.004 0.000 2.660 162 Y HA 0.052 nan 4.550 nan 0.000 0.254 162 Y C -1.169 174.726 175.900 -0.009 0.000 1.176 162 Y CA -1.866 56.209 58.100 -0.042 0.000 1.195 162 Y CB 0.088 38.499 38.460 -0.083 0.000 1.190 162 Y HN -0.669 7.361 8.280 -0.204 0.128 0.535 163 D N 0.136 120.590 120.400 0.088 0.000 2.708 163 D HA -0.335 nan 4.640 nan 0.000 0.236 163 D C -1.136 175.257 176.300 0.155 0.000 1.146 163 D CA 1.781 55.850 54.000 0.115 0.000 0.662 163 D CB -0.957 39.918 40.800 0.124 0.000 1.059 163 D HN -0.369 7.808 8.370 0.009 0.199 0.428 164 M N -3.494 116.217 119.600 0.184 0.000 2.569 164 M HA 0.544 nan 4.480 nan 0.000 0.279 164 M C -2.910 173.560 176.300 0.284 0.000 1.253 164 M CA -0.158 55.275 55.300 0.223 0.000 0.867 164 M CB 5.711 38.456 32.600 0.241 0.000 1.727 164 M HN -0.464 7.930 8.290 0.190 0.011 0.467 165 E N -1.859 118.530 120.200 0.315 0.000 2.343 165 E HA 0.935 nan 4.350 nan 0.000 0.270 165 E C -1.890 175.050 176.600 0.567 0.000 0.895 165 E CA -1.641 54.983 56.400 0.375 0.000 0.767 165 E CB 3.801 33.639 29.700 0.231 0.000 1.248 165 E HN 0.373 8.903 8.360 0.285 0.000 0.440 166 F N -3.252 116.880 119.950 0.304 0.000 2.685 166 F HA 0.982 nan 4.527 nan 0.000 0.315 166 F C -2.558 173.116 175.800 -0.210 0.000 1.126 166 F CA -2.308 55.771 58.000 0.133 0.000 0.950 166 F CB 3.726 42.766 39.000 0.067 0.000 1.360 166 F HN 0.576 8.877 8.300 0.002 0.000 0.469 167 A N -2.874 119.711 122.820 -0.392 0.000 2.594 167 A HA 0.500 nan 4.320 nan 0.000 0.291 167 A C -2.509 174.950 177.584 -0.209 0.000 1.105 167 A CA -1.185 50.492 52.037 -0.600 0.000 0.694 167 A CB 3.548 21.801 19.000 -1.244 0.000 1.291 167 A HN 0.186 8.269 8.150 -0.112 0.000 0.410 168 Q N -0.022 119.683 119.800 -0.159 0.000 2.286 168 Q HA 0.168 nan 4.340 nan 0.000 0.257 168 Q C -0.220 175.720 176.000 -0.101 0.000 0.941 168 Q CA -0.613 55.149 55.803 -0.069 0.000 0.912 168 Q CB 0.837 29.550 28.738 -0.042 0.000 1.192 168 Q HN 0.359 8.506 8.270 -0.205 0.000 0.410 169 L N 7.671 128.854 121.223 -0.067 0.000 2.461 169 L HA 0.057 nan 4.340 nan 0.000 0.272 169 L C -1.582 175.255 176.870 -0.054 0.000 1.197 169 L CA -1.332 53.467 54.840 -0.069 0.000 0.836 169 L CB -0.193 41.843 42.059 -0.038 0.000 1.105 169 L HN 0.073 8.165 8.230 -0.041 0.114 0.477 170 P HA 0.060 nan 4.420 nan 0.000 0.271 170 P C 0.577 177.866 177.300 -0.019 0.000 1.216 170 P CA -0.546 62.535 63.100 -0.031 0.000 0.776 170 P CB 0.504 32.193 31.700 -0.019 0.000 0.881 171 V N 0.763 120.668 119.914 -0.014 0.000 2.257 171 V HA -0.536 nan 4.120 nan 0.000 0.257 171 V C 1.917 178.008 176.094 -0.005 0.000 1.077 171 V CA 3.424 65.718 62.300 -0.010 0.000 1.063 171 V CB -0.708 31.111 31.823 -0.007 0.000 0.664 171 V HN 0.444 8.624 8.190 -0.016 0.000 0.450 172 N N -1.154 117.546 118.700 0.001 0.000 2.223 172 N HA -0.188 nan 4.740 nan 0.000 0.185 172 N C 2.028 177.543 175.510 0.009 0.000 1.016 172 N CA 2.809 55.863 53.050 0.007 0.000 0.863 172 N CB -0.273 38.223 38.487 0.014 0.000 0.983 172 N HN 0.140 8.508 8.380 0.002 0.013 0.429 173 M N -1.192 118.412 119.600 0.007 0.000 2.492 173 M HA -0.175 nan 4.480 nan 0.000 0.262 173 M C 1.737 178.037 176.300 0.002 0.000 1.090 173 M CA 2.241 57.547 55.300 0.010 0.000 1.110 173 M CB -0.113 32.487 32.600 0.001 0.000 1.407 173 M HN -0.217 7.953 8.290 0.002 0.122 0.470 174 R N -0.589 119.909 120.500 -0.005 0.000 2.127 174 R HA -0.325 nan 4.340 nan 0.000 0.238 174 R C 1.404 177.698 176.300 -0.010 0.000 1.134 174 R CA 2.878 58.974 56.100 -0.007 0.000 0.975 174 R CB -0.430 29.864 30.300 -0.009 0.000 0.865 174 R HN -0.359 7.743 8.270 -0.005 0.164 0.447 175 S N -1.210 114.484 115.700 -0.010 0.000 2.406 175 S HA -0.141 nan 4.470 nan 0.000 0.228 175 S C 0.949 175.531 174.600 -0.029 0.000 1.020 175 S CA 1.798 59.989 58.200 -0.014 0.000 0.965 175 S CB 0.292 63.486 63.200 -0.010 0.000 0.798 175 S HN -0.496 7.789 8.310 -0.006 0.022 0.488 176 E N 2.130 122.310 120.200 -0.033 0.000 2.201 176 E HA 0.028 nan 4.350 nan 0.000 0.272 176 E C -2.082 174.459 176.600 -0.100 0.000 1.228 176 E CA -0.996 55.363 56.400 -0.068 0.000 1.305 176 E CB -0.843 28.834 29.700 -0.038 0.000 1.381 176 E HN -0.526 7.686 8.360 -0.017 0.138 0.475 177 A N -0.716 122.040 122.820 -0.107 0.000 2.515 177 A HA 0.411 nan 4.320 nan 0.000 0.298 177 A C -1.569 175.979 177.584 -0.060 0.000 1.059 177 A CA -0.810 51.170 52.037 -0.094 0.000 0.698 177 A CB 2.573 21.574 19.000 0.002 0.000 1.289 177 A HN -0.644 7.400 8.150 -0.083 0.056 0.404 178 F N 1.086 121.059 119.950 0.038 0.000 2.490 178 F HA -0.007 nan 4.527 nan 0.000 0.336 178 F C 0.008 175.829 175.800 0.035 0.000 1.178 178 F CA 0.720 58.745 58.000 0.041 0.000 1.301 178 F CB 0.910 39.948 39.000 0.063 0.000 1.175 178 F HN 0.340 8.666 8.300 0.044 0.000 0.593 179 T N 2.691 117.404 114.554 0.265 0.000 2.859 179 T HA 0.371 nan 4.350 nan 0.000 0.281 179 T C -1.917 172.863 174.700 0.134 0.000 1.005 179 T CA -0.426 61.760 62.100 0.142 0.000 1.025 179 T CB 1.409 70.327 68.868 0.084 0.000 0.977 179 T HN 0.369 8.797 8.240 0.314 0.000 0.458 180 Y N 5.796 126.086 120.300 -0.016 0.000 2.419 180 Y HA 0.651 nan 4.550 nan 0.000 0.328 180 Y C -1.342 174.543 175.900 -0.024 0.000 1.162 180 Y CA -1.124 56.954 58.100 -0.036 0.000 1.174 180 Y CB 2.365 40.749 38.460 -0.128 0.000 1.228 180 Y HN -0.042 8.652 8.280 0.143 -0.328 0.473 181 T N 4.824 118.736 114.554 -1.071 0.000 2.993 181 T HA 0.454 nan 4.350 nan 0.000 0.312 181 T C -0.869 173.367 174.700 -0.773 0.000 1.115 181 T CA -1.728 59.997 62.100 -0.624 0.000 1.027 181 T CB 1.844 70.528 68.868 -0.307 0.000 1.116 181 T HN 0.153 7.309 8.240 -1.806 0.000 0.464 182 S N 3.480 118.993 115.700 -0.311 0.000 2.562 182 S HA -0.059 nan 4.470 nan 0.000 0.221 182 S C 0.461 174.757 174.600 -0.505 0.000 0.975 182 S CA 1.175 59.229 58.200 -0.245 0.000 0.918 182 S CB 0.294 63.469 63.200 -0.042 0.000 0.772 182 S HN 0.332 8.536 8.310 -0.177 0.000 0.531 183 E N 3.431 123.436 120.200 -0.324 0.000 1.944 183 E HA -0.154 nan 4.350 nan 0.000 0.272 183 E C -1.109 175.409 176.600 -0.136 0.000 1.195 183 E CA 0.537 56.807 56.400 -0.217 0.000 0.926 183 E CB -0.359 29.289 29.700 -0.086 0.000 1.051 183 E HN -0.661 7.484 8.360 -0.260 0.058 0.404 184 H N 2.235 121.295 119.070 -0.017 0.000 2.380 184 H HA 0.333 nan 4.556 nan 0.000 0.231 184 H C -2.353 173.042 175.328 0.110 0.000 1.415 184 H CA -3.583 52.441 56.048 -0.040 0.000 1.433 184 H CB -0.849 28.678 29.762 -0.392 0.000 1.544 184 H HN -0.466 7.599 8.280 -0.359 0.000 0.503 185 P HA 0.010 nan 4.420 nan 0.000 0.272 185 P C -0.434 177.095 177.300 0.382 0.000 1.230 185 P CA -0.717 62.559 63.100 0.295 0.000 0.788 185 P CB 0.537 32.340 31.700 0.172 0.000 0.949 186 E N -0.228 120.112 120.200 0.233 0.000 2.452 186 E HA -0.261 nan 4.350 nan 0.000 0.261 186 E C -0.169 176.479 176.600 0.079 0.000 0.987 186 E CA 1.177 57.641 56.400 0.107 0.000 0.926 186 E CB 0.418 30.072 29.700 -0.076 0.000 0.934 186 E HN 0.219 8.675 8.360 0.159 0.000 0.452 187 G N 2.401 111.210 108.800 0.014 0.000 2.373 187 G HA2 -0.119 nan 3.960 nan 0.000 0.250 187 G HA3 -0.119 nan 3.960 nan 0.000 0.250 187 G C -2.979 171.790 174.900 -0.218 0.000 1.304 187 G CA -0.132 44.923 45.100 -0.074 0.000 0.948 187 G HN 0.222 8.512 8.290 0.001 0.000 0.474 188 F N -0.344 119.556 119.950 -0.084 0.000 2.480 188 F HA 0.762 nan 4.527 nan 0.000 0.329 188 F C -0.996 174.628 175.800 -0.292 0.000 1.091 188 F CA -0.525 57.457 58.000 -0.029 0.000 0.972 188 F CB 3.183 42.187 39.000 0.007 0.000 1.150 188 F HN -0.087 8.256 8.300 0.071 0.000 0.467 189 Y N -0.127 120.366 120.300 0.321 0.000 2.693 189 Y HA 0.315 nan 4.550 nan 0.000 0.331 189 Y C -1.205 174.840 175.900 0.241 0.000 1.092 189 Y CA -1.513 56.728 58.100 0.235 0.000 1.131 189 Y CB 3.794 42.381 38.460 0.211 0.000 1.318 189 Y HN 0.942 9.429 8.280 0.526 0.109 0.510 190 N N -1.429 117.494 118.700 0.372 0.000 2.319 190 N HA 0.713 nan 4.740 nan 0.000 0.305 190 N C -2.103 173.648 175.510 0.402 0.000 1.103 190 N CA -0.321 52.923 53.050 0.322 0.000 0.815 190 N CB 3.373 41.988 38.487 0.214 0.000 1.288 190 N HN 0.561 9.187 8.380 0.409 0.000 0.493 191 W N 0.985 122.349 121.300 0.108 0.000 2.989 191 W HA 0.426 nan 4.660 nan 0.000 0.344 191 W C -0.525 176.035 176.519 0.067 0.000 1.233 191 W CA -0.613 56.784 57.345 0.087 0.000 1.187 191 W CB 0.490 30.016 29.460 0.111 0.000 1.443 191 W HN 0.609 9.084 8.180 0.491 0.000 0.573 192 H N 3.541 122.392 119.070 -0.365 0.000 2.362 192 H HA -0.470 nan 4.556 nan 0.000 0.294 192 H C -0.075 174.742 175.328 -0.852 0.000 1.113 192 H CA 3.083 58.726 56.048 -0.675 0.000 1.253 192 H CB -0.028 29.199 29.762 -0.893 0.000 1.363 192 H HN 0.717 9.008 8.280 0.017 0.000 0.494 193 H N -5.077 113.338 119.070 -1.092 0.000 2.539 193 H HA 0.013 nan 4.556 nan 0.000 0.269 193 H C -0.133 175.112 175.328 -0.139 0.000 0.980 193 H CA 0.641 56.336 56.048 -0.589 0.000 1.152 193 H CB 0.301 29.780 29.762 -0.472 0.000 1.407 193 H HN -0.112 6.860 8.280 -2.142 0.023 0.564 194 G N -1.983 106.870 108.800 0.088 0.000 2.217 194 G HA2 -0.172 nan 3.960 nan 0.000 0.173 194 G HA3 -0.172 nan 3.960 nan 0.000 0.173 194 G C -2.847 172.295 174.900 0.403 0.000 1.324 194 G CA -0.439 44.791 45.100 0.217 0.000 1.225 194 G HN -0.257 7.872 8.290 -0.006 0.157 0.494 195 A N 0.918 123.942 122.820 0.339 0.000 2.316 195 A HA 0.647 nan 4.320 nan 0.000 0.284 195 A C -0.889 176.951 177.584 0.427 0.000 1.115 195 A CA -0.903 51.354 52.037 0.366 0.000 0.812 195 A CB 1.087 20.226 19.000 0.231 0.000 1.064 195 A HN 0.046 8.355 8.150 0.265 0.000 0.489 196 V N 0.828 120.996 119.914 0.424 0.000 2.483 196 V HA 0.325 nan 4.120 nan 0.000 0.297 196 V C -1.606 174.710 176.094 0.370 0.000 1.027 196 V CA -1.036 61.434 62.300 0.283 0.000 0.855 196 V CB 1.944 33.816 31.823 0.082 0.000 0.995 196 V HN 0.291 8.663 8.190 0.474 0.102 0.424 197 Q N 7.139 127.041 119.800 0.169 0.000 2.261 197 Q HA 0.513 nan 4.340 nan 0.000 0.252 197 Q C -2.064 173.894 176.000 -0.070 0.000 0.915 197 Q CA -1.139 54.501 55.803 -0.272 0.000 0.915 197 Q CB 2.966 31.434 28.738 -0.451 0.000 1.204 197 Q HN 0.648 9.028 8.270 0.184 0.000 0.421 198 Y N 9.118 129.251 120.300 -0.279 0.000 2.345 198 Y HA 0.456 nan 4.550 nan 0.000 0.331 198 Y C -2.568 173.114 175.900 -0.364 0.000 0.959 198 Y CA -1.909 55.917 58.100 -0.457 0.000 1.204 198 Y CB 1.832 39.964 38.460 -0.546 0.000 1.135 198 Y HN 1.017 9.102 8.280 -0.148 0.106 0.477 199 S N 6.782 121.992 115.700 -0.816 0.000 2.566 199 S HA 0.296 nan 4.470 nan 0.000 0.273 199 S C -0.327 173.917 174.600 -0.594 0.000 1.157 199 S CA -0.468 57.359 58.200 -0.621 0.000 0.938 199 S CB 1.562 64.541 63.200 -0.369 0.000 1.087 199 S HN 0.528 8.374 8.310 -0.772 0.000 0.474 200 G N 8.691 117.188 108.800 -0.505 0.000 2.338 200 G HA2 -0.373 nan 3.960 nan 0.000 0.296 200 G HA3 -0.373 nan 3.960 nan 0.000 0.296 200 G C 0.060 174.733 174.900 -0.379 0.000 1.040 200 G CA 0.816 45.703 45.100 -0.354 0.000 1.004 200 G HN 0.796 9.148 8.290 -0.470 -0.344 0.509 201 G N -2.789 105.673 108.800 -0.564 0.000 2.155 201 G HA2 -0.491 nan 3.960 nan 0.000 0.257 201 G HA3 -0.491 nan 3.960 nan 0.000 0.257 201 G C -0.867 173.866 174.900 -0.278 0.000 0.983 201 G CA 0.015 44.901 45.100 -0.356 0.000 0.676 201 G HN 0.438 8.242 8.290 -0.810 0.000 0.528 202 R N -0.611 119.614 120.500 -0.458 0.000 2.561 202 R HA 0.306 nan 4.340 nan 0.000 0.297 202 R C -1.547 174.624 176.300 -0.215 0.000 0.969 202 R CA -1.808 54.159 56.100 -0.222 0.000 0.879 202 R CB 2.880 33.081 30.300 -0.166 0.000 1.178 202 R HN -0.579 7.103 8.270 -0.694 0.172 0.445 203 F N 2.736 122.703 119.950 0.030 0.000 2.411 203 F HA 0.463 nan 4.527 nan 0.000 0.350 203 F C -0.782 174.974 175.800 -0.073 0.000 1.114 203 F CA -0.168 57.835 58.000 0.005 0.000 1.135 203 F CB 1.357 40.300 39.000 -0.094 0.000 1.120 203 F HN 0.451 8.885 8.300 0.223 0.000 0.495 204 T N 0.939 115.554 114.554 0.102 0.000 2.906 204 T HA 0.940 nan 4.350 nan 0.000 0.295 204 T C -1.718 173.033 174.700 0.085 0.000 1.061 204 T CA -2.068 60.067 62.100 0.058 0.000 1.000 204 T CB 2.558 71.441 68.868 0.025 0.000 1.103 204 T HN 0.815 9.117 8.240 0.104 0.000 0.486 205 I N -5.734 114.897 120.570 0.103 0.000 3.145 205 I HA 0.869 nan 4.170 nan 0.000 0.313 205 I C -2.754 173.468 176.117 0.174 0.000 1.122 205 I CA -3.802 57.596 61.300 0.163 0.000 0.987 205 I CB 1.922 40.033 38.000 0.185 0.000 1.236 205 I HN 0.566 8.836 8.210 0.099 0.000 0.453 206 P HA 0.087 nan 4.420 nan 0.000 0.272 206 P C -1.503 175.877 177.300 0.134 0.000 1.223 206 P CA -0.346 62.841 63.100 0.146 0.000 0.784 206 P CB 0.351 32.134 31.700 0.138 0.000 0.923 207 R N 3.487 124.050 120.500 0.104 0.000 2.679 207 R HA -0.315 nan 4.340 nan 0.000 0.268 207 R C 1.157 177.500 176.300 0.072 0.000 1.044 207 R CA 1.090 57.245 56.100 0.092 0.000 1.105 207 R CB 0.223 30.565 30.300 0.071 0.000 0.989 207 R HN 0.310 8.636 8.270 0.093 0.000 0.447 208 G N 2.881 111.715 108.800 0.058 0.000 2.162 208 G HA2 -0.489 nan 3.960 nan 0.000 0.260 208 G HA3 -0.489 nan 3.960 nan 0.000 0.260 208 G C -0.657 174.231 174.900 -0.019 0.000 0.976 208 G CA 0.479 45.590 45.100 0.017 0.000 0.655 208 G HN 0.669 9.004 8.290 0.075 0.000 0.533 209 V N -0.491 119.422 119.914 -0.002 0.000 2.490 209 V HA 0.187 nan 4.120 nan 0.000 0.238 209 V C 0.716 176.652 176.094 -0.263 0.000 1.056 209 V CA 1.904 64.165 62.300 -0.064 0.000 1.075 209 V CB 0.711 32.600 31.823 0.110 0.000 0.746 209 V HN -0.486 7.686 8.190 0.054 0.050 0.479 210 G N -1.736 106.970 108.800 -0.155 0.000 2.537 210 G HA2 0.115 nan 3.960 nan 0.000 0.273 210 G HA3 0.115 nan 3.960 nan 0.000 0.273 210 G C -1.379 172.896 174.900 -1.042 0.000 1.189 210 G CA -0.610 44.164 45.100 -0.545 0.000 0.881 210 G HN -0.089 8.229 8.290 0.046 0.000 0.535 211 G N -1.404 106.483 108.800 -1.523 0.000 2.430 211 G HA2 0.114 nan 3.960 nan 0.000 0.300 211 G HA3 0.114 nan 3.960 nan 0.000 0.300 211 G C -2.275 172.059 174.900 -0.943 0.000 1.330 211 G CA -0.326 44.012 45.100 -1.270 0.000 0.813 211 G HN -0.230 7.476 8.290 -1.378 -0.242 0.487 212 R N 0.633 120.882 120.500 -0.419 0.000 2.488 212 R HA -0.307 nan 4.340 nan 0.000 0.317 212 R C 0.406 176.711 176.300 0.009 0.000 0.941 212 R CA 2.534 58.613 56.100 -0.034 0.000 1.076 212 R CB -0.288 30.043 30.300 0.050 0.000 0.917 212 R HN 0.512 8.579 8.270 -0.339 0.000 0.407 213 G N 4.887 113.768 108.800 0.135 0.000 2.428 213 G HA2 -0.275 nan 3.960 nan 0.000 0.199 213 G HA3 -0.275 nan 3.960 nan 0.000 0.199 213 G C -0.016 175.063 174.900 0.298 0.000 1.005 213 G CA 0.010 45.195 45.100 0.141 0.000 0.671 213 G HN 0.510 8.818 8.290 0.246 0.129 0.485 214 D N 1.658 122.237 120.400 0.297 0.000 2.363 214 D HA -0.029 nan 4.640 nan 0.000 0.220 214 D C -0.275 176.363 176.300 0.564 0.000 0.994 214 D CA 1.329 55.581 54.000 0.419 0.000 0.890 214 D CB -0.231 40.825 40.800 0.426 0.000 0.906 214 D HN 0.059 8.460 8.370 0.167 0.070 0.530 215 S N -3.272 112.754 115.700 0.543 0.000 2.572 215 S HA -0.041 nan 4.470 nan 0.000 0.279 215 S C 1.062 175.881 174.600 0.366 0.000 1.341 215 S CA 1.193 59.658 58.200 0.440 0.000 1.043 215 S CB 0.622 64.052 63.200 0.384 0.000 0.887 215 S HN -0.579 7.991 8.310 0.511 0.047 0.516 216 G N 4.573 113.541 108.800 0.280 0.000 2.217 216 G HA2 -0.467 nan 3.960 nan 0.000 0.246 216 G HA3 -0.467 nan 3.960 nan 0.000 0.246 216 G C -0.794 174.243 174.900 0.229 0.000 0.990 216 G CA 0.006 45.260 45.100 0.256 0.000 0.627 216 G HN 0.988 9.428 8.290 0.251 0.000 0.522 217 R N 1.337 121.964 120.500 0.212 0.000 2.438 217 R HA 0.302 nan 4.340 nan 0.000 0.287 217 R C -2.277 174.114 176.300 0.152 0.000 1.077 217 R CA -1.722 54.453 56.100 0.125 0.000 1.034 217 R CB 0.310 30.715 30.300 0.175 0.000 0.993 217 R HN -0.674 7.688 8.270 0.294 0.084 0.459 218 P HA 0.584 nan 4.420 nan 0.000 0.282 218 P C -1.544 175.776 177.300 0.032 0.000 1.259 218 P CA -1.021 62.054 63.100 -0.042 0.000 0.826 218 P CB 1.355 32.874 31.700 -0.301 0.000 1.064 219 I N -0.585 119.944 120.570 -0.068 0.000 2.404 219 I HA 0.474 nan 4.170 nan 0.000 0.293 219 I C -0.899 175.195 176.117 -0.037 0.000 0.992 219 I CA -1.064 60.203 61.300 -0.054 0.000 1.149 219 I CB 2.757 40.549 38.000 -0.346 0.000 1.315 219 I HN 0.478 8.612 8.210 -0.126 0.000 0.446 220 M N 5.640 125.298 119.600 0.097 0.000 2.530 220 M HA 0.647 nan 4.480 nan 0.000 0.307 220 M C -1.665 174.806 176.300 0.284 0.000 1.161 220 M CA -1.341 54.029 55.300 0.116 0.000 0.903 220 M CB 3.845 36.489 32.600 0.073 0.000 1.711 220 M HN 0.996 9.281 8.290 0.179 0.112 0.451 221 D N 1.663 122.225 120.400 0.271 0.000 2.447 221 D HA 0.062 nan 4.640 nan 0.000 0.265 221 D C 1.043 177.417 176.300 0.123 0.000 1.250 221 D CA -0.758 53.403 54.000 0.268 0.000 1.046 221 D CB 0.493 41.443 40.800 0.251 0.000 1.095 221 D HN 0.601 9.073 8.370 0.170 0.000 0.555 222 N N -1.340 117.394 118.700 0.057 0.000 2.459 222 N HA -0.108 nan 4.740 nan 0.000 0.181 222 N C 0.681 176.222 175.510 0.051 0.000 1.046 222 N CA 2.351 55.428 53.050 0.045 0.000 0.904 222 N CB -0.527 37.970 38.487 0.015 0.000 0.964 222 N HN 0.342 8.735 8.380 0.022 0.000 0.444 223 S N -1.881 113.852 115.700 0.055 0.000 2.603 223 S HA 0.032 nan 4.470 nan 0.000 0.220 223 S C 0.664 175.307 174.600 0.073 0.000 0.967 223 S CA 0.566 58.798 58.200 0.053 0.000 0.920 223 S CB 0.428 63.654 63.200 0.042 0.000 0.773 223 S HN -0.475 7.981 8.310 0.058 -0.111 0.529 224 G N 0.994 109.849 108.800 0.092 0.000 2.176 224 G HA2 -0.452 nan 3.960 nan 0.000 0.253 224 G HA3 -0.452 nan 3.960 nan 0.000 0.253 224 G C -0.880 174.102 174.900 0.136 0.000 0.979 224 G CA 0.113 45.290 45.100 0.128 0.000 0.641 224 G HN -0.255 7.954 8.290 0.091 0.136 0.530 225 R N 0.076 120.626 120.500 0.085 0.000 2.441 225 R HA 0.140 nan 4.340 nan 0.000 0.284 225 R C -0.474 175.813 176.300 -0.021 0.000 1.070 225 R CA -0.379 55.747 56.100 0.043 0.000 1.047 225 R CB 0.991 31.288 30.300 -0.005 0.000 1.016 225 R HN -0.572 7.905 8.270 0.075 -0.162 0.477 226 V N 3.619 123.495 119.914 -0.062 0.000 2.488 226 V HA 0.248 nan 4.120 nan 0.000 0.277 226 V C 0.332 176.331 176.094 -0.158 0.000 1.046 226 V CA 1.607 63.855 62.300 -0.087 0.000 0.986 226 V CB -0.567 31.237 31.823 -0.031 0.000 0.989 226 V HN 0.358 8.545 8.190 -0.005 0.000 0.475 227 V N 0.631 120.467 119.914 -0.129 0.000 3.621 227 V HA 0.581 nan 4.120 nan 0.000 0.263 227 V C -1.266 174.875 176.094 0.078 0.000 1.272 227 V CA -0.341 61.857 62.300 -0.171 0.000 1.080 227 V CB 1.219 32.916 31.823 -0.210 0.000 0.816 227 V HN 0.762 8.886 8.190 -0.111 0.000 0.451 228 A N -1.467 121.337 122.820 -0.026 0.000 2.597 228 A HA 0.623 nan 4.320 nan 0.000 0.292 228 A C -3.238 174.274 177.584 -0.121 0.000 1.057 228 A CA 0.237 52.198 52.037 -0.128 0.000 0.674 228 A CB 2.866 21.480 19.000 -0.644 0.000 1.278 228 A HN -0.688 7.413 8.150 -0.081 0.000 0.416 229 I N -0.283 120.234 120.570 -0.089 0.000 2.433 229 I HA 0.556 nan 4.170 nan 0.000 0.292 229 I C -0.778 175.298 176.117 -0.068 0.000 1.001 229 I CA -1.407 59.879 61.300 -0.024 0.000 1.119 229 I CB 2.936 40.978 38.000 0.071 0.000 1.289 229 I HN 0.027 8.167 8.210 -0.116 0.000 0.438 230 V N 6.324 126.236 119.914 -0.004 0.000 2.530 230 V HA 0.231 nan 4.120 nan 0.000 0.282 230 V C -0.277 175.874 176.094 0.094 0.000 1.048 230 V CA 0.897 63.202 62.300 0.009 0.000 0.997 230 V CB -0.531 31.375 31.823 0.139 0.000 0.987 230 V HN 0.591 8.817 8.190 0.060 0.000 0.477 231 L N 3.484 124.711 121.223 0.007 0.000 2.577 231 L HA 0.484 nan 4.340 nan 0.000 0.225 231 L C -0.168 176.686 176.870 -0.027 0.000 1.053 231 L CA 0.367 55.260 54.840 0.088 0.000 0.866 231 L CB 1.561 43.636 42.059 0.026 0.000 1.132 231 L HN 0.813 8.980 8.230 -0.105 0.000 0.486 232 G N -5.482 103.079 108.800 -0.400 0.000 2.335 232 G HA2 0.210 nan 3.960 nan 0.000 0.291 232 G HA3 0.210 nan 3.960 nan 0.000 0.291 232 G C -2.476 171.526 174.900 -1.497 0.000 1.261 232 G CA 0.578 45.010 45.100 -1.114 0.000 0.871 232 G HN -0.741 7.318 8.290 -0.384 0.000 0.491 233 G N -3.095 104.780 108.800 -1.541 0.000 2.559 233 G HA2 0.797 nan 3.960 nan 0.000 0.291 233 G HA3 0.797 nan 3.960 nan 0.000 0.291 233 G C -3.457 171.254 174.900 -0.315 0.000 1.424 233 G CA 0.077 44.678 45.100 -0.831 0.000 0.786 233 G HN -0.157 7.261 8.290 -1.455 0.000 0.485 234 A N -1.844 120.904 122.820 -0.119 0.000 2.488 234 A HA 0.492 nan 4.320 nan 0.000 0.298 234 A C -2.567 175.036 177.584 0.031 0.000 1.044 234 A CA -0.889 51.135 52.037 -0.022 0.000 0.693 234 A CB 3.306 22.272 19.000 -0.057 0.000 1.272 234 A HN 0.800 8.775 8.150 -0.118 0.104 0.402 235 D N 2.071 122.508 120.400 0.061 0.000 2.383 235 D HA 0.035 nan 4.640 nan 0.000 0.252 235 D C -0.727 175.592 176.300 0.031 0.000 1.166 235 D CA 0.841 54.878 54.000 0.062 0.000 0.879 235 D CB 0.343 41.184 40.800 0.069 0.000 1.164 235 D HN 0.250 8.660 8.370 0.066 0.000 0.462 236 E N 2.416 122.632 120.200 0.027 0.000 2.274 236 E HA 0.173 nan 4.350 nan 0.000 0.269 236 E C -0.076 176.532 176.600 0.013 0.000 0.891 236 E CA -0.565 55.841 56.400 0.010 0.000 0.784 236 E CB 2.667 32.363 29.700 -0.006 0.000 1.225 236 E HN 0.207 8.482 8.360 0.038 0.108 0.412 237 G N 5.496 114.302 108.800 0.010 0.000 2.556 237 G HA2 -0.389 nan 3.960 nan 0.000 0.283 237 G HA3 -0.389 nan 3.960 nan 0.000 0.283 237 G C 0.165 175.078 174.900 0.022 0.000 1.177 237 G CA 1.401 46.508 45.100 0.011 0.000 0.978 237 G HN 0.096 8.391 8.290 0.007 0.000 0.554 238 T N 0.749 115.319 114.554 0.026 0.000 3.086 238 T HA 0.136 nan 4.350 nan 0.000 0.250 238 T C 0.466 175.195 174.700 0.049 0.000 1.074 238 T CA -0.129 61.992 62.100 0.035 0.000 0.988 238 T CB -0.526 68.362 68.868 0.033 0.000 0.988 238 T HN 0.230 8.484 8.240 0.023 0.000 0.530 239 R N 0.663 121.193 120.500 0.051 0.000 3.112 239 R HA 0.638 nan 4.340 nan 0.000 0.227 239 R C -0.972 175.372 176.300 0.075 0.000 1.519 239 R CA -1.551 54.591 56.100 0.069 0.000 1.051 239 R CB 2.592 32.932 30.300 0.068 0.000 1.652 239 R HN -0.613 7.619 8.270 0.039 0.062 0.517 240 T N 1.309 115.921 114.554 0.096 0.000 2.809 240 T HA 0.613 nan 4.350 nan 0.000 0.284 240 T C -1.679 173.063 174.700 0.070 0.000 0.992 240 T CA -0.212 61.955 62.100 0.111 0.000 0.957 240 T CB 1.309 70.301 68.868 0.208 0.000 0.942 240 T HN 0.191 8.495 8.240 0.106 0.000 0.439 241 A N 6.871 129.703 122.820 0.021 0.000 2.331 241 A HA 0.948 nan 4.320 nan 0.000 0.283 241 A C -1.919 175.618 177.584 -0.079 0.000 1.142 241 A CA -1.776 50.252 52.037 -0.016 0.000 0.812 241 A CB 1.357 20.338 19.000 -0.031 0.000 1.074 241 A HN 1.224 9.385 8.150 0.019 0.000 0.497 242 L N 1.672 122.844 121.223 -0.086 0.000 2.307 242 L HA 0.388 nan 4.340 nan 0.000 0.282 242 L C -0.912 175.848 176.870 -0.182 0.000 1.051 242 L CA -1.376 53.342 54.840 -0.203 0.000 0.804 242 L CB 1.135 43.067 42.059 -0.213 0.000 1.197 242 L HN 0.486 8.707 8.230 -0.016 0.000 0.431 243 S N 2.359 117.893 115.700 -0.277 0.000 2.489 243 S HA 0.355 nan 4.470 nan 0.000 0.277 243 S C -1.369 173.121 174.600 -0.184 0.000 1.230 243 S CA -0.167 57.911 58.200 -0.203 0.000 1.053 243 S CB 0.619 63.676 63.200 -0.237 0.000 0.955 243 S HN 0.527 8.457 8.310 -0.420 0.129 0.488 244 V N 1.163 120.993 119.914 -0.139 0.000 3.181 244 V HA 0.918 nan 4.120 nan 0.000 0.308 244 V C -2.230 173.765 176.094 -0.164 0.000 1.214 244 V CA -2.220 59.979 62.300 -0.169 0.000 1.053 244 V CB 4.303 35.968 31.823 -0.262 0.000 1.069 244 V HN 0.601 8.728 8.190 -0.105 0.000 0.441 245 V N 1.224 121.010 119.914 -0.213 0.000 2.513 245 V HA 0.788 nan 4.120 nan 0.000 0.299 245 V C -1.134 174.694 176.094 -0.444 0.000 1.035 245 V CA -1.468 60.615 62.300 -0.361 0.000 0.889 245 V CB 1.851 33.435 31.823 -0.398 0.000 0.988 245 V HN 0.399 8.473 8.190 -0.193 0.000 0.440 246 T N 0.988 115.194 114.554 -0.580 0.000 2.812 246 T HA 0.753 nan 4.350 nan 0.000 0.294 246 T C -2.047 172.263 174.700 -0.650 0.000 1.159 246 T CA -1.520 60.398 62.100 -0.304 0.000 1.008 246 T CB 3.422 72.322 68.868 0.053 0.000 1.289 246 T HN 0.670 8.526 8.240 -0.640 0.000 0.514 247 W N -0.367 120.930 121.300 -0.005 0.000 2.957 247 W HA 0.449 nan 4.660 nan 0.000 0.336 247 W C -1.191 175.382 176.519 0.091 0.000 1.087 247 W CA -0.839 56.461 57.345 -0.075 0.000 1.235 247 W CB 3.433 32.736 29.460 -0.261 0.000 1.399 247 W HN 0.083 8.597 8.180 0.558 0.000 0.480 248 N N 2.031 120.839 118.700 0.180 0.000 2.366 248 N HA 0.260 nan 4.740 nan 0.000 0.277 248 N C 1.085 176.656 175.510 0.102 0.000 1.275 248 N CA -1.220 51.900 53.050 0.117 0.000 0.964 248 N CB 1.392 39.920 38.487 0.068 0.000 1.167 248 N HN 0.456 8.902 8.380 0.110 0.000 0.568 249 S N -2.283 113.442 115.700 0.043 0.000 2.469 249 S HA -0.179 nan 4.470 nan 0.000 0.238 249 S C 0.319 174.942 174.600 0.038 0.000 0.998 249 S CA 2.970 61.187 58.200 0.029 0.000 0.957 249 S CB -0.393 62.810 63.200 0.004 0.000 0.764 249 S HN 0.411 8.735 8.310 0.024 0.000 0.514 250 K N -0.758 119.669 120.400 0.045 0.000 2.404 250 K HA 0.054 nan 4.320 nan 0.000 0.194 250 K C 0.212 176.841 176.600 0.049 0.000 1.023 250 K CA -0.709 55.601 56.287 0.038 0.000 1.094 250 K CB -1.138 31.381 32.500 0.032 0.000 0.841 250 K HN -0.670 7.563 8.250 0.049 0.047 0.523 251 G N -0.518 108.332 108.800 0.082 0.000 2.148 251 G HA2 -0.425 nan 3.960 nan 0.000 0.254 251 G HA3 -0.425 nan 3.960 nan 0.000 0.254 251 G C -1.350 173.646 174.900 0.159 0.000 0.981 251 G CA 0.427 45.588 45.100 0.100 0.000 0.670 251 G HN 0.081 8.245 8.290 0.097 0.184 0.528 252 K N 0.046 120.512 120.400 0.110 0.000 2.234 252 K HA 0.117 nan 4.320 nan 0.000 0.282 252 K C -0.323 176.220 176.600 -0.096 0.000 1.039 252 K CA -0.939 55.365 56.287 0.028 0.000 0.928 252 K CB 0.995 33.493 32.500 -0.002 0.000 1.039 252 K HN -0.425 7.828 8.250 0.092 0.052 0.470 253 T N 6.212 120.563 114.554 -0.339 0.000 2.884 253 T HA 0.179 nan 4.350 nan 0.000 0.298 253 T C -0.346 173.840 174.700 -0.857 0.000 0.998 253 T CA 1.058 62.570 62.100 -0.980 0.000 1.124 253 T CB -0.022 68.083 68.868 -1.272 0.000 0.931 253 T HN 0.268 8.356 8.240 -0.254 0.000 0.531 254 I N 6.081 126.211 120.570 -0.734 0.000 2.499 254 I HA 0.236 nan 4.170 nan 0.000 0.288 254 I C -2.066 173.888 176.117 -0.272 0.000 1.048 254 I CA -0.614 60.477 61.300 -0.347 0.000 1.062 254 I CB 4.353 42.246 38.000 -0.178 0.000 1.238 254 I HN 0.942 8.497 8.210 -0.924 0.101 0.426 255 K N 6.583 126.962 120.400 -0.036 0.000 2.235 255 K HA 0.480 nan 4.320 nan 0.000 0.266 255 K C -0.858 175.727 176.600 -0.025 0.000 0.980 255 K CA -1.102 55.176 56.287 -0.016 0.000 0.849 255 K CB 1.617 34.181 32.500 0.105 0.000 1.098 255 K HN 0.244 8.553 8.250 0.097 0.000 0.445 256 T N 10.123 124.647 114.554 -0.051 0.000 2.786 256 T HA 0.340 nan 4.350 nan 0.000 0.283 256 T C -1.697 172.972 174.700 -0.052 0.000 0.992 256 T CA -0.474 61.605 62.100 -0.035 0.000 0.954 256 T CB 1.797 70.659 68.868 -0.011 0.000 0.934 256 T HN 0.643 8.838 8.240 -0.075 0.000 0.440 257 T N 8.477 122.998 114.554 -0.054 0.000 2.890 257 T HA 0.525 nan 4.350 nan 0.000 0.295 257 T C -2.529 172.127 174.700 -0.073 0.000 0.993 257 T CA -2.041 60.012 62.100 -0.078 0.000 0.979 257 T CB 0.880 69.699 68.868 -0.082 0.000 0.967 257 T HN 0.233 8.447 8.240 -0.043 0.000 0.441 258 P HA 0.134 nan 4.420 nan 0.000 0.272 258 P C -1.158 176.100 177.300 -0.070 0.000 1.223 258 P CA -0.760 62.297 63.100 -0.071 0.000 0.784 258 P CB 0.703 32.356 31.700 -0.078 0.000 0.923 259 E N 2.800 122.968 120.200 -0.053 0.000 2.414 259 E HA -0.249 nan 4.350 nan 0.000 0.263 259 E C 0.566 177.138 176.600 -0.047 0.000 1.000 259 E CA 0.933 57.304 56.400 -0.047 0.000 0.914 259 E CB -0.157 29.522 29.700 -0.035 0.000 0.948 259 E HN 0.207 8.539 8.360 -0.047 0.000 0.444 260 G N 4.343 113.115 108.800 -0.046 0.000 2.246 260 G HA2 -0.308 nan 3.960 nan 0.000 0.273 260 G HA3 -0.308 nan 3.960 nan 0.000 0.273 260 G C -0.336 174.531 174.900 -0.056 0.000 1.055 260 G CA 0.211 45.287 45.100 -0.040 0.000 0.851 260 G HN 0.339 8.601 8.290 -0.046 0.000 0.500 261 T N 0.613 115.113 114.554 -0.091 0.000 2.901 261 T HA -0.129 nan 4.350 nan 0.000 0.301 261 T C -0.519 174.095 174.700 -0.142 0.000 1.012 261 T CA 1.011 63.023 62.100 -0.147 0.000 1.135 261 T CB 0.602 69.354 68.868 -0.193 0.000 0.936 261 T HN -0.290 7.898 8.240 -0.087 0.000 0.539 262 E N 6.368 126.477 120.200 -0.151 0.000 2.197 262 E HA 0.227 nan 4.350 nan 0.000 0.281 262 E C -0.955 175.528 176.600 -0.195 0.000 0.995 262 E CA -1.586 54.773 56.400 -0.068 0.000 0.808 262 E CB 2.349 32.126 29.700 0.129 0.000 1.093 262 E HN 0.535 8.687 8.360 -0.176 0.102 0.394 263 E N 4.893 125.005 120.200 -0.147 0.000 2.344 263 E HA -0.096 nan 4.350 nan 0.000 0.270 263 E C -0.464 176.250 176.600 0.190 0.000 1.021 263 E CA 0.572 56.824 56.400 -0.246 0.000 0.887 263 E CB 0.709 30.088 29.700 -0.536 0.000 0.997 263 E HN 0.413 8.713 8.360 -0.100 0.000 0.429 264 W N 0.000 121.382 121.300 0.136 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.471 57.345 0.211 0.000 1.226 264 W CB 0.000 29.575 29.460 0.192 0.000 1.126 264 W HN 0.000 8.306 8.180 0.210 0.000 0.535