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 3kcv_1_H DATA FIRST_RESID 29 DATA SEQUENCE KHPLKTFYLA ITAGVFISIA FVFYITATTG TGTMPFGMAK LVGGICFSLG DATA SEQUENCE LILCVVCGAD LFTSTVLIVV AKASGRITWG QLAKNWLNVY FGNLVGALLF DATA SEQUENCE VLLMWLSGEY MTANGQWGLN VLQTADHKVH HTFIEAVCLG ILANLMVCLA DATA SEQUENCE VWMSYSGRSL MDKAFIMVLP VAMFVASGFE HSIANMFMIP MGIVIRDFAS DATA SEQUENCE PEFWTAVGSA PENFSHLTVM NFITDNLIPV TIGNIIGGGL LVGLTYWVIY DATA SEQUENCE LR 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.695 176.600 0.158 0.000 0.988 29 K CA 0.000 56.356 56.287 0.115 0.000 0.838 29 K CB 0.000 32.549 32.500 0.082 0.000 1.064 30 H N 2.739 121.836 119.070 0.044 0.000 3.157 30 H HA 0.152 4.707 4.556 -0.002 0.000 0.299 30 H C -1.943 173.410 175.328 0.041 0.000 0.961 30 H CA -1.038 55.029 56.048 0.033 0.000 1.428 30 H CB 1.302 31.079 29.762 0.026 0.000 1.459 30 H HN 0.079 nan 8.280 nan 0.000 0.566 31 P HA -0.220 nan 4.420 nan 0.000 0.218 31 P C 1.907 179.264 177.300 0.095 0.000 1.154 31 P CA 1.296 64.554 63.100 0.264 0.000 0.872 31 P CB 0.181 32.013 31.700 0.219 0.000 0.790 32 L N -1.009 120.068 121.223 -0.244 0.000 2.179 32 L HA -0.051 4.287 4.340 -0.002 0.000 0.208 32 L C 2.406 178.974 176.870 -0.503 0.000 1.096 32 L CA 1.372 55.885 54.840 -0.545 0.000 0.779 32 L CB -0.344 41.266 42.059 -0.748 0.000 0.922 32 L HN -0.180 nan 8.230 nan 0.000 0.443 33 K N -0.862 119.245 120.400 -0.488 0.000 2.057 33 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 33 K C 1.857 178.453 176.600 -0.006 0.000 1.049 33 K CA 1.929 58.133 56.287 -0.138 0.000 0.931 33 K CB -0.148 32.343 32.500 -0.015 0.000 0.714 33 K HN 0.262 nan 8.250 nan 0.000 0.440 34 T N 0.920 115.490 114.554 0.028 0.000 2.699 34 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 34 T C 1.379 176.144 174.700 0.108 0.000 1.036 34 T CA 1.667 63.822 62.100 0.091 0.000 1.147 34 T CB -0.370 68.580 68.868 0.137 0.000 0.862 34 T HN 0.291 nan 8.240 nan 0.000 0.446 35 F N 0.510 120.427 119.950 -0.055 0.000 2.113 35 F HA -0.080 4.446 4.527 -0.002 0.000 0.297 35 F C 2.036 177.846 175.800 0.016 0.000 1.103 35 F CA 1.020 59.001 58.000 -0.032 0.000 1.248 35 F CB -0.375 38.571 39.000 -0.091 0.000 0.999 35 F HN 0.105 nan 8.300 nan 0.000 0.475 36 Y N 0.712 121.033 120.300 0.035 0.000 2.128 36 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 36 Y C 2.401 178.190 175.900 -0.185 0.000 1.154 36 Y CA 1.319 59.367 58.100 -0.087 0.000 1.149 36 Y CB -1.284 37.160 38.460 -0.027 0.000 0.976 36 Y HN 0.068 nan 8.280 nan 0.000 0.505 37 L N -1.059 120.191 121.223 0.045 0.000 2.131 37 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 37 L C 2.596 179.381 176.870 -0.142 0.000 1.092 37 L CA 1.090 55.897 54.840 -0.055 0.000 0.759 37 L CB -0.883 41.177 42.059 0.002 0.000 0.903 37 L HN 0.171 nan 8.230 nan 0.000 0.435 38 A N 0.337 123.062 122.820 -0.158 0.000 1.872 38 A HA -0.128 4.190 4.320 -0.002 0.000 0.214 38 A C 2.239 179.636 177.584 -0.312 0.000 1.187 38 A CA 1.140 53.055 52.037 -0.203 0.000 0.614 38 A CB -0.524 18.361 19.000 -0.193 0.000 0.826 38 A HN 0.294 nan 8.150 nan 0.000 0.442 39 I N -0.178 120.135 120.570 -0.429 0.000 2.264 39 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 39 I C 2.505 178.415 176.117 -0.345 0.000 1.111 39 I CA 1.866 62.935 61.300 -0.384 0.000 1.382 39 I CB -0.630 37.177 38.000 -0.323 0.000 1.060 39 I HN 0.283 nan 8.210 nan 0.000 0.418 40 T N 0.727 115.050 114.554 -0.385 0.000 2.746 40 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 40 T C 2.023 176.253 174.700 -0.783 0.000 1.039 40 T CA 1.431 63.158 62.100 -0.621 0.000 1.142 40 T CB -0.230 68.261 68.868 -0.627 0.000 0.866 40 T HN 0.492 nan 8.240 nan 0.000 0.444 41 A N 1.307 123.849 122.820 -0.464 0.000 1.933 41 A HA 0.107 4.426 4.320 -0.002 0.000 0.218 41 A C 2.601 180.092 177.584 -0.155 0.000 1.175 41 A CA 1.884 53.775 52.037 -0.242 0.000 0.628 41 A CB -1.350 17.600 19.000 -0.083 0.000 0.814 41 A HN 0.510 nan 8.150 nan 0.000 0.444 42 G N -0.522 108.165 108.800 -0.188 0.000 2.446 42 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.217 42 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.217 42 G C 1.531 176.328 174.900 -0.172 0.000 1.168 42 G CA 1.252 46.271 45.100 -0.135 0.000 0.771 42 G HN 0.315 nan 8.290 nan 0.000 0.551 43 V N 0.501 120.239 119.914 -0.293 0.000 2.407 43 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 43 V C 2.593 178.482 176.094 -0.342 0.000 1.055 43 V CA 1.385 63.408 62.300 -0.460 0.000 1.049 43 V CB -0.547 30.985 31.823 -0.485 0.000 0.662 43 V HN 0.253 nan 8.190 nan 0.000 0.455 44 F N -0.712 119.035 119.950 -0.339 0.000 2.075 44 F HA -0.119 4.407 4.527 -0.002 0.000 0.297 44 F C 2.204 177.835 175.800 -0.283 0.000 1.113 44 F CA 1.154 58.981 58.000 -0.288 0.000 1.218 44 F CB -1.123 37.762 39.000 -0.191 0.000 0.984 44 F HN 0.122 nan 8.300 nan 0.000 0.472 45 I N -0.298 120.267 120.570 -0.008 0.000 2.361 45 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 45 I C 2.426 178.471 176.117 -0.121 0.000 1.133 45 I CA 1.116 62.357 61.300 -0.100 0.000 1.413 45 I CB -0.709 37.307 38.000 0.027 0.000 1.073 45 I HN -0.056 nan 8.210 nan 0.000 0.424 46 S N 0.179 115.807 115.700 -0.121 0.000 2.356 46 S HA -0.108 4.361 4.470 -0.002 0.000 0.223 46 S C 2.099 176.582 174.600 -0.196 0.000 1.032 46 S CA 1.337 59.378 58.200 -0.264 0.000 1.005 46 S CB -0.338 62.677 63.200 -0.309 0.000 0.867 46 S HN 0.399 nan 8.310 nan 0.000 0.449 47 I N 1.705 122.160 120.570 -0.192 0.000 2.208 47 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 47 I C 2.685 178.785 176.117 -0.028 0.000 1.097 47 I CA 1.118 62.399 61.300 -0.031 0.000 1.363 47 I CB -0.558 37.334 38.000 -0.179 0.000 1.051 47 I HN 0.276 nan 8.210 nan 0.000 0.413 48 A N 0.701 123.379 122.820 -0.237 0.000 1.883 48 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 48 A C 2.166 179.603 177.584 -0.244 0.000 1.186 48 A CA 1.726 53.465 52.037 -0.497 0.000 0.624 48 A CB -0.949 17.256 19.000 -1.326 0.000 0.822 48 A HN 0.351 nan 8.150 nan 0.000 0.444 49 F N -0.004 119.873 119.950 -0.123 0.000 2.146 49 F HA -0.084 4.441 4.527 -0.002 0.000 0.298 49 F C 2.509 178.545 175.800 0.394 0.000 1.096 49 F CA 0.937 59.133 58.000 0.326 0.000 1.275 49 F CB -0.545 38.731 39.000 0.459 0.000 1.008 49 F HN 0.026 nan 8.300 nan 0.000 0.480 50 V N -0.485 119.744 119.914 0.526 0.000 2.287 50 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 50 V C 2.313 178.755 176.094 0.580 0.000 1.053 50 V CA 1.801 64.442 62.300 0.569 0.000 1.027 50 V CB -0.874 31.224 31.823 0.458 0.000 0.646 50 V HN 0.261 nan 8.190 nan 0.000 0.447 51 F N 0.125 120.242 119.950 0.278 0.000 2.126 51 F HA -0.233 4.292 4.527 -0.002 0.000 0.299 51 F C 2.342 178.276 175.800 0.223 0.000 1.096 51 F CA 1.731 59.852 58.000 0.203 0.000 1.255 51 F CB -0.912 38.144 39.000 0.092 0.000 0.997 51 F HN 0.343 nan 8.300 nan 0.000 0.479 52 Y N 0.198 120.628 120.300 0.216 0.000 2.145 52 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 52 Y C 2.304 178.241 175.900 0.062 0.000 1.145 52 Y CA 1.790 59.950 58.100 0.101 0.000 1.148 52 Y CB -0.530 38.099 38.460 0.281 0.000 0.981 52 Y HN -0.032 nan 8.280 nan 0.000 0.507 53 I N 0.124 120.719 120.570 0.043 0.000 2.163 53 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 53 I C 2.355 178.244 176.117 -0.380 0.000 1.085 53 I CA 1.985 63.058 61.300 -0.378 0.000 1.347 53 I CB -1.723 35.842 38.000 -0.726 0.000 1.044 53 I HN 0.272 nan 8.210 nan 0.000 0.408 54 T N 1.241 115.816 114.554 0.035 0.000 2.665 54 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 54 T C 1.959 176.702 174.700 0.072 0.000 1.035 54 T CA 1.831 64.116 62.100 0.309 0.000 1.151 54 T CB -0.287 68.921 68.868 0.567 0.000 0.862 54 T HN 0.480 nan 8.240 nan 0.000 0.438 55 A N 1.199 123.980 122.820 -0.066 0.000 1.930 55 A HA -0.054 4.264 4.320 -0.002 0.000 0.217 55 A C 2.196 179.666 177.584 -0.189 0.000 1.175 55 A CA 1.850 53.793 52.037 -0.156 0.000 0.627 55 A CB -0.671 18.149 19.000 -0.301 0.000 0.815 55 A HN 0.595 nan 8.150 nan 0.000 0.443 56 T N -2.851 111.519 114.554 -0.306 0.000 3.264 56 T HA 0.305 4.654 4.350 -0.002 0.000 0.257 56 T C -0.001 174.559 174.700 -0.234 0.000 0.976 56 T CA -0.023 61.887 62.100 -0.317 0.000 0.908 56 T CB -0.381 68.162 68.868 -0.542 0.000 1.082 56 T HN 0.048 nan 8.240 nan 0.000 0.567 57 T N 2.235 116.699 114.554 -0.150 0.000 2.738 57 T HA 0.546 4.895 4.350 -0.002 0.000 0.298 57 T C 1.190 175.873 174.700 -0.028 0.000 0.962 57 T CA 0.313 62.364 62.100 -0.082 0.000 0.972 57 T CB 0.453 69.326 68.868 0.009 0.000 0.928 57 T HN 0.754 nan 8.240 nan 0.000 0.474 58 G N 2.968 111.751 108.800 -0.028 0.000 2.130 58 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.216 58 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.216 58 G C 0.669 175.556 174.900 -0.022 0.000 0.999 58 G CA 0.142 45.234 45.100 -0.013 0.000 0.686 58 G HN 0.914 nan 8.290 nan 0.000 0.515 59 T N -1.869 112.662 114.554 -0.038 0.000 3.366 59 T HA 0.483 4.832 4.350 -0.002 0.000 0.249 59 T C 2.089 176.784 174.700 -0.008 0.000 1.028 59 T CA 0.912 62.991 62.100 -0.035 0.000 0.938 59 T CB 0.566 69.394 68.868 -0.066 0.000 1.046 59 T HN 1.038 nan 8.240 nan 0.000 0.587 60 G N 2.545 111.344 108.800 -0.001 0.000 2.480 60 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 60 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 60 G C 1.572 176.480 174.900 0.014 0.000 1.200 60 G CA 1.341 46.448 45.100 0.010 0.000 0.782 60 G HN 0.574 nan 8.290 nan 0.000 0.554 61 T N 1.047 115.605 114.554 0.007 0.000 2.915 61 T HA 0.100 4.449 4.350 -0.002 0.000 0.269 61 T C 1.395 176.102 174.700 0.011 0.000 1.071 61 T CA 0.400 62.505 62.100 0.008 0.000 1.132 61 T CB -0.095 68.774 68.868 0.003 0.000 0.878 61 T HN 0.120 nan 8.240 nan 0.000 0.479 62 M N 1.927 121.531 119.600 0.006 0.000 2.245 62 M HA 0.164 4.642 4.480 -0.002 0.000 0.344 62 M C -2.249 174.066 176.300 0.023 0.000 1.170 62 M CA -1.817 53.485 55.300 0.002 0.000 1.135 62 M CB 0.107 32.697 32.600 -0.018 0.000 1.574 62 M HN -0.126 nan 8.290 nan 0.000 0.452 63 P HA -0.102 nan 4.420 nan 0.000 0.261 63 P C 0.199 177.541 177.300 0.070 0.000 1.183 63 P CA 0.135 63.266 63.100 0.052 0.000 0.761 63 P CB 0.173 31.888 31.700 0.024 0.000 0.785 64 F N 4.998 124.937 119.950 -0.019 0.000 2.048 64 F HA -0.324 4.202 4.527 -0.002 0.000 0.296 64 F C 2.072 177.859 175.800 -0.022 0.000 1.109 64 F CA 2.706 60.694 58.000 -0.019 0.000 1.214 64 F CB -1.272 37.719 39.000 -0.015 0.000 0.963 64 F HN 0.383 nan 8.300 nan 0.000 0.491 65 G N 0.378 108.970 108.800 -0.347 0.000 2.739 65 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.216 65 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.216 65 G C 1.548 176.278 174.900 -0.283 0.000 1.298 65 G CA 1.403 46.258 45.100 -0.408 0.000 0.804 65 G HN 0.398 nan 8.290 nan 0.000 0.623 66 M N 1.311 120.821 119.600 -0.149 0.000 2.143 66 M HA -0.081 4.398 4.480 -0.002 0.000 0.258 66 M C 2.810 179.030 176.300 -0.133 0.000 1.071 66 M CA 1.617 56.847 55.300 -0.117 0.000 1.088 66 M CB -0.703 31.856 32.600 -0.069 0.000 1.360 66 M HN 0.350 nan 8.290 nan 0.000 0.404 67 A N -1.186 121.551 122.820 -0.138 0.000 1.873 67 A HA -0.153 4.165 4.320 -0.002 0.000 0.215 67 A C 2.160 179.641 177.584 -0.172 0.000 1.186 67 A CA 1.645 53.599 52.037 -0.137 0.000 0.616 67 A CB -0.421 18.520 19.000 -0.100 0.000 0.823 67 A HN 0.302 nan 8.150 nan 0.000 0.442 68 K N -0.494 119.763 120.400 -0.238 0.000 1.985 68 K HA -0.077 4.242 4.320 -0.002 0.000 0.210 68 K C 1.771 178.266 176.600 -0.176 0.000 1.047 68 K CA 1.121 57.281 56.287 -0.212 0.000 0.932 68 K CB -0.954 31.301 32.500 -0.409 0.000 0.716 68 K HN 0.317 nan 8.250 nan 0.000 0.439 69 L N 0.693 121.785 121.223 -0.218 0.000 2.026 69 L HA -0.290 4.048 4.340 -0.002 0.000 0.231 69 L C 1.990 178.779 176.870 -0.136 0.000 1.095 69 L CA 1.887 56.627 54.840 -0.168 0.000 0.810 69 L CB -0.980 40.991 42.059 -0.146 0.000 0.909 69 L HN 0.083 nan 8.230 nan 0.000 0.444 70 V N -0.260 119.575 119.914 -0.131 0.000 2.407 70 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 70 V C 2.565 178.574 176.094 -0.142 0.000 1.055 70 V CA 1.660 63.880 62.300 -0.134 0.000 1.049 70 V CB -1.551 30.193 31.823 -0.133 0.000 0.662 70 V HN 0.689 nan 8.190 nan 0.000 0.455 71 G N 0.342 109.080 108.800 -0.103 0.000 2.433 71 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 71 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 71 G C 1.668 176.677 174.900 0.181 0.000 1.186 71 G CA 0.908 46.025 45.100 0.027 0.000 0.779 71 G HN 0.564 nan 8.290 nan 0.000 0.543 72 G N 0.987 109.802 108.800 0.025 0.000 2.440 72 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 72 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 72 G C 1.796 176.647 174.900 -0.082 0.000 1.154 72 G CA 0.901 45.903 45.100 -0.162 0.000 0.767 72 G HN 0.442 nan 8.290 nan 0.000 0.552 73 I N 0.426 120.939 120.570 -0.095 0.000 2.163 73 I HA -0.252 3.916 4.170 -0.002 0.000 0.243 73 I C 2.809 178.869 176.117 -0.095 0.000 1.085 73 I CA 0.982 62.224 61.300 -0.097 0.000 1.347 73 I CB -0.282 37.647 38.000 -0.118 0.000 1.044 73 I HN 0.200 nan 8.210 nan 0.000 0.408 74 C N -0.137 119.050 119.300 -0.189 0.000 2.422 74 C HA -0.187 4.272 4.460 -0.002 0.000 0.279 74 C C 2.681 177.656 174.990 -0.024 0.000 1.305 74 C CA 0.313 59.104 59.018 -0.378 0.000 1.757 74 C CB -1.255 25.777 27.740 -1.180 0.000 1.962 74 C HN 0.518 nan 8.230 nan 0.000 0.499 75 F N 2.761 122.636 119.950 -0.125 0.000 2.171 75 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 75 F C 2.638 178.395 175.800 -0.072 0.000 1.090 75 F CA 1.793 59.728 58.000 -0.108 0.000 1.293 75 F CB -0.228 38.583 39.000 -0.315 0.000 1.013 75 F HN 0.279 nan 8.300 nan 0.000 0.486 76 S N 0.840 116.622 115.700 0.138 0.000 2.440 76 S HA -0.236 4.232 4.470 -0.002 0.000 0.238 76 S C 2.205 176.793 174.600 -0.020 0.000 1.010 76 S CA 1.134 59.381 58.200 0.079 0.000 0.972 76 S CB -1.138 62.090 63.200 0.046 0.000 0.774 76 S HN 0.592 nan 8.310 nan 0.000 0.501 77 L N 1.649 122.863 121.223 -0.016 0.000 2.010 77 L HA -0.160 4.179 4.340 -0.002 0.000 0.219 77 L C 2.566 179.328 176.870 -0.180 0.000 1.077 77 L CA 2.352 57.158 54.840 -0.057 0.000 0.773 77 L CB -1.637 40.446 42.059 0.040 0.000 0.892 77 L HN 0.547 nan 8.230 nan 0.000 0.436 78 G N -0.270 108.375 108.800 -0.258 0.000 2.442 78 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 78 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 78 G C 1.536 176.326 174.900 -0.184 0.000 1.141 78 G CA 0.941 45.859 45.100 -0.303 0.000 0.763 78 G HN 0.386 nan 8.290 nan 0.000 0.554 79 L N 0.282 121.442 121.223 -0.105 0.000 2.179 79 L HA 0.260 4.599 4.340 -0.002 0.000 0.208 79 L C 2.665 179.525 176.870 -0.016 0.000 1.096 79 L CA 0.738 55.574 54.840 -0.007 0.000 0.779 79 L CB -0.098 41.999 42.059 0.064 0.000 0.922 79 L HN 0.204 nan 8.230 nan 0.000 0.443 80 I N -1.555 118.983 120.570 -0.053 0.000 2.286 80 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 80 I C 2.097 178.141 176.117 -0.122 0.000 1.115 80 I CA 0.563 61.831 61.300 -0.052 0.000 1.392 80 I CB -0.234 37.740 38.000 -0.043 0.000 1.065 80 I HN 0.231 nan 8.210 nan 0.000 0.418 81 L N 0.337 121.396 121.223 -0.273 0.000 1.976 81 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 81 L C 2.702 179.456 176.870 -0.194 0.000 1.071 81 L CA 1.760 56.269 54.840 -0.552 0.000 0.746 81 L CB -1.227 40.026 42.059 -1.343 0.000 0.890 81 L HN 0.334 nan 8.230 nan 0.000 0.432 82 C N -1.559 117.796 119.300 0.092 0.000 2.391 82 C HA -0.185 4.274 4.460 -0.002 0.000 0.276 82 C C 2.828 177.927 174.990 0.182 0.000 1.217 82 C CA 0.920 60.137 59.018 0.332 0.000 1.766 82 C CB -0.729 27.145 27.740 0.223 0.000 2.046 82 C HN 0.396 nan 8.230 nan 0.000 0.475 83 V N -0.190 119.783 119.914 0.098 0.000 2.256 83 V HA -0.101 4.018 4.120 -0.002 0.000 0.240 83 V C 2.015 178.136 176.094 0.046 0.000 1.036 83 V CA 1.700 64.047 62.300 0.078 0.000 1.008 83 V CB -0.533 31.331 31.823 0.068 0.000 0.648 83 V HN 0.379 nan 8.190 nan 0.000 0.453 84 V N -1.010 118.913 119.914 0.015 0.000 3.593 84 V HA -0.103 4.015 4.120 -0.002 0.000 0.275 84 V C 1.341 177.446 176.094 0.018 0.000 1.237 84 V CA 1.244 63.542 62.300 -0.002 0.000 1.194 84 V CB -0.733 31.077 31.823 -0.021 0.000 0.949 84 V HN 0.700 nan 8.190 nan 0.000 0.467 85 C N -0.793 118.551 119.300 0.074 0.000 4.100 85 C HA 0.478 4.937 4.460 -0.002 0.000 0.393 85 C C 1.749 176.814 174.990 0.125 0.000 1.619 85 C CA -0.099 58.996 59.018 0.128 0.000 1.976 85 C CB -0.012 27.892 27.740 0.274 0.000 2.992 85 C HN 0.664 nan 8.230 nan 0.000 0.694 86 G N 1.886 110.753 108.800 0.112 0.000 2.198 86 G HA2 0.006 3.965 3.960 -0.002 0.000 0.257 86 G HA3 0.006 3.965 3.960 -0.002 0.000 0.257 86 G C 0.069 175.016 174.900 0.079 0.000 1.042 86 G CA 0.523 45.676 45.100 0.089 0.000 0.791 86 G HN 0.998 nan 8.290 nan 0.000 0.502 87 A N -0.591 122.287 122.820 0.096 0.000 2.304 87 A HA 0.599 4.918 4.320 -0.002 0.000 0.271 87 A C 0.277 177.881 177.584 0.034 0.000 1.091 87 A CA 0.152 52.189 52.037 -0.000 0.000 0.812 87 A CB 0.627 19.541 19.000 -0.144 0.000 1.056 87 A HN 0.373 nan 8.150 nan 0.000 0.489 88 D N 0.764 121.166 120.400 0.003 0.000 2.396 88 D HA 0.416 5.055 4.640 -0.002 0.000 0.225 88 D C -1.264 175.063 176.300 0.044 0.000 1.121 88 D CA 0.018 54.042 54.000 0.040 0.000 0.853 88 D CB 0.560 41.391 40.800 0.051 0.000 1.043 88 D HN 0.252 nan 8.370 nan 0.000 0.500 89 L N 5.757 127.025 121.223 0.074 0.000 2.280 89 L HA 0.409 4.747 4.340 -0.002 0.000 0.287 89 L C -0.596 176.342 176.870 0.113 0.000 1.023 89 L CA -0.820 54.088 54.840 0.113 0.000 0.819 89 L CB 0.694 42.833 42.059 0.134 0.000 1.212 89 L HN 0.296 nan 8.230 nan 0.000 0.420 90 F N 5.980 125.913 119.950 -0.029 0.000 2.190 90 F HA -0.177 4.349 4.527 -0.002 0.000 0.405 90 F C 1.407 177.064 175.800 -0.238 0.000 0.957 90 F CA 1.837 59.736 58.000 -0.169 0.000 0.958 90 F CB -0.349 38.625 39.000 -0.043 0.000 0.790 90 F HN 0.902 nan 8.300 nan 0.000 0.499 91 T N 0.717 114.825 114.554 -0.743 0.000 7.679 91 T HA -0.355 3.994 4.350 -0.002 0.000 0.300 91 T C 1.513 176.103 174.700 -0.184 0.000 2.098 91 T CA 1.436 63.178 62.100 -0.598 0.000 3.313 91 T CB -1.889 66.510 68.868 -0.783 0.000 1.898 91 T HN 0.817 nan 8.240 nan 0.000 1.144 92 S N 1.403 117.069 115.700 -0.055 0.000 2.407 92 S HA -0.188 4.281 4.470 -0.002 0.000 0.235 92 S C 1.775 176.405 174.600 0.050 0.000 1.036 92 S CA 1.874 60.099 58.200 0.043 0.000 1.013 92 S CB -0.945 62.312 63.200 0.097 0.000 0.820 92 S HN 1.129 nan 8.310 nan 0.000 0.476 93 T N -1.980 112.598 114.554 0.041 0.000 3.176 93 T HA 0.398 4.747 4.350 -0.002 0.000 0.263 93 T C 1.216 175.947 174.700 0.051 0.000 1.021 93 T CA 0.164 62.304 62.100 0.067 0.000 0.905 93 T CB 0.228 69.156 68.868 0.100 0.000 1.057 93 T HN 0.132 nan 8.240 nan 0.000 0.558 94 V N 1.871 121.805 119.914 0.033 0.000 2.317 94 V HA -0.189 3.930 4.120 -0.002 0.000 0.251 94 V C 2.323 178.426 176.094 0.015 0.000 1.065 94 V CA 2.028 64.352 62.300 0.040 0.000 1.049 94 V CB -0.557 31.275 31.823 0.016 0.000 0.651 94 V HN 0.667 nan 8.190 nan 0.000 0.450 95 L N -0.984 120.233 121.223 -0.009 0.000 2.093 95 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 95 L C 2.324 179.240 176.870 0.076 0.000 1.085 95 L CA 1.325 56.135 54.840 -0.050 0.000 0.755 95 L CB -0.669 41.251 42.059 -0.232 0.000 0.904 95 L HN 0.263 nan 8.230 nan 0.000 0.435 96 I N -0.647 119.965 120.570 0.069 0.000 2.286 96 I HA -0.205 3.963 4.170 -0.002 0.000 0.248 96 I C 2.293 178.440 176.117 0.050 0.000 1.115 96 I CA 1.152 62.432 61.300 -0.032 0.000 1.392 96 I CB -0.524 37.321 38.000 -0.258 0.000 1.065 96 I HN -0.050 nan 8.210 nan 0.000 0.418 97 V N -0.582 119.373 119.914 0.069 0.000 2.871 97 V HA -0.121 3.997 4.120 -0.002 0.000 0.256 97 V C 2.337 178.483 176.094 0.087 0.000 1.082 97 V CA 0.761 63.113 62.300 0.087 0.000 1.105 97 V CB -0.130 31.753 31.823 0.099 0.000 0.713 97 V HN 0.233 nan 8.190 nan 0.000 0.473 98 V N 0.444 120.408 119.914 0.083 0.000 2.261 98 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 98 V C 2.690 178.851 176.094 0.111 0.000 1.047 98 V CA 2.116 64.480 62.300 0.107 0.000 1.015 98 V CB -0.984 30.899 31.823 0.099 0.000 0.642 98 V HN 0.561 nan 8.190 nan 0.000 0.446 99 A N -0.325 122.568 122.820 0.121 0.000 1.837 99 A HA -0.284 4.035 4.320 -0.002 0.000 0.216 99 A C 2.322 179.976 177.584 0.117 0.000 1.210 99 A CA 2.315 54.436 52.037 0.139 0.000 0.632 99 A CB -0.671 18.434 19.000 0.175 0.000 0.843 99 A HN 0.447 nan 8.150 nan 0.000 0.448 100 K N -0.804 119.665 120.400 0.114 0.000 2.009 100 K HA -0.113 4.206 4.320 -0.002 0.000 0.210 100 K C 2.239 178.892 176.600 0.088 0.000 1.049 100 K CA 1.328 57.681 56.287 0.110 0.000 0.929 100 K CB -0.446 32.129 32.500 0.126 0.000 0.714 100 K HN 0.458 nan 8.250 nan 0.000 0.440 101 A N 0.603 123.472 122.820 0.082 0.000 2.172 101 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 101 A C 0.899 178.519 177.584 0.059 0.000 1.154 101 A CA 1.263 53.339 52.037 0.065 0.000 0.701 101 A CB -0.142 18.894 19.000 0.060 0.000 0.789 101 A HN 0.312 nan 8.150 nan 0.000 0.465 102 S N -3.523 112.221 115.700 0.072 0.000 3.593 102 S HA -0.137 4.332 4.470 -0.002 0.000 0.301 102 S C 1.410 176.047 174.600 0.061 0.000 1.209 102 S CA 1.049 59.291 58.200 0.071 0.000 0.878 102 S CB -1.932 61.304 63.200 0.059 0.000 1.000 102 S HN 2.403 nan 8.310 nan 0.000 0.578 103 G N 0.590 109.427 108.800 0.062 0.000 2.196 103 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.268 103 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.268 103 G C 0.434 175.328 174.900 -0.010 0.000 0.975 103 G CA 1.110 46.227 45.100 0.028 0.000 0.648 103 G HN 0.656 nan 8.290 nan 0.000 0.538 104 R N 0.057 120.563 120.500 0.010 0.000 2.346 104 R HA 0.411 4.750 4.340 -0.002 0.000 0.208 104 R C 0.808 177.104 176.300 -0.007 0.000 1.052 104 R CA 0.379 56.477 56.100 -0.002 0.000 1.116 104 R CB -0.295 30.013 30.300 0.013 0.000 1.003 104 R HN 0.550 nan 8.270 nan 0.000 0.482 105 I N 0.619 121.185 120.570 -0.007 0.000 2.595 105 I HA 0.122 4.290 4.170 -0.002 0.000 0.275 105 I C -0.478 175.632 176.117 -0.011 0.000 1.092 105 I CA -0.417 60.886 61.300 0.005 0.000 1.145 105 I CB 1.008 39.031 38.000 0.038 0.000 1.276 105 I HN -0.027 nan 8.210 nan 0.000 0.497 106 T N 5.825 120.348 114.554 -0.051 0.000 2.923 106 T HA -0.151 4.198 4.350 -0.002 0.000 0.304 106 T C 1.147 175.854 174.700 0.012 0.000 1.044 106 T CA 0.526 62.571 62.100 -0.091 0.000 1.141 106 T CB 0.345 69.162 68.868 -0.086 0.000 1.023 106 T HN 0.616 nan 8.240 nan 0.000 0.533 107 W N 3.809 125.014 121.300 -0.158 0.000 2.305 107 W HA -0.098 4.561 4.660 -0.002 0.000 0.308 107 W C 2.517 178.911 176.519 -0.208 0.000 1.226 107 W CA 1.477 58.706 57.345 -0.194 0.000 1.253 107 W CB -1.416 27.913 29.460 -0.218 0.000 1.146 107 W HN 0.951 nan 8.180 nan 0.000 0.507 108 G N -0.526 108.299 108.800 0.042 0.000 2.440 108 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 108 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 108 G C 1.453 176.309 174.900 -0.072 0.000 1.154 108 G CA 0.933 46.003 45.100 -0.051 0.000 0.767 108 G HN 0.345 nan 8.290 nan 0.000 0.552 109 Q N -0.688 119.090 119.800 -0.037 0.000 2.297 109 Q HA 0.176 4.515 4.340 -0.002 0.000 0.204 109 Q C 2.377 178.355 176.000 -0.038 0.000 0.962 109 Q CA 0.288 56.071 55.803 -0.032 0.000 0.879 109 Q CB -0.031 28.698 28.738 -0.016 0.000 0.947 109 Q HN 0.514 nan 8.270 nan 0.000 0.462 110 L N -0.439 120.759 121.223 -0.041 0.000 2.418 110 L HA 0.005 4.344 4.340 -0.002 0.000 0.218 110 L C 1.650 178.379 176.870 -0.236 0.000 1.125 110 L CA 0.424 55.227 54.840 -0.061 0.000 0.835 110 L CB -0.017 42.060 42.059 0.030 0.000 0.953 110 L HN 0.122 nan 8.230 nan 0.000 0.454 111 A N 0.312 122.921 122.820 -0.353 0.000 2.179 111 A HA 0.060 4.379 4.320 -0.002 0.000 0.224 111 A C 1.430 178.778 177.584 -0.393 0.000 1.759 111 A CA 0.924 52.549 52.037 -0.687 0.000 0.688 111 A CB -0.381 18.193 19.000 -0.710 0.000 1.342 111 A HN 0.407 nan 8.150 nan 0.000 0.543 112 K N -0.605 119.667 120.400 -0.213 0.000 3.765 112 K HA -0.413 3.906 4.320 -0.002 0.000 0.216 112 K C 0.876 177.514 176.600 0.063 0.000 0.731 112 K CA 2.406 58.659 56.287 -0.056 0.000 0.732 112 K CB -1.631 30.860 32.500 -0.016 0.000 0.745 112 K HN 0.435 nan 8.250 nan 0.000 0.814 113 N N 0.209 118.989 118.700 0.133 0.000 2.651 113 N HA -0.095 4.644 4.740 -0.002 0.000 0.193 113 N C 1.169 176.899 175.510 0.367 0.000 1.149 113 N CA 0.675 53.858 53.050 0.221 0.000 0.933 113 N CB -0.197 38.413 38.487 0.205 0.000 0.974 113 N HN 0.280 nan 8.380 nan 0.000 0.448 114 W N 0.994 122.351 121.300 0.095 0.000 2.304 114 W HA -0.164 4.495 4.660 -0.002 0.000 0.315 114 W C 2.033 178.715 176.519 0.272 0.000 1.233 114 W CA 0.546 57.976 57.345 0.142 0.000 1.261 114 W CB -1.016 28.476 29.460 0.053 0.000 1.150 114 W HN 0.179 nan 8.180 nan 0.000 0.494 115 L N 0.938 122.423 121.223 0.437 0.000 2.046 115 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 115 L C 2.033 179.128 176.870 0.375 0.000 1.077 115 L CA 2.488 57.542 54.840 0.356 0.000 0.747 115 L CB -1.445 40.745 42.059 0.218 0.000 0.896 115 L HN -0.004 nan 8.230 nan 0.000 0.432 116 N N -1.027 117.866 118.700 0.322 0.000 2.104 116 N HA -0.181 4.557 4.740 -0.002 0.000 0.190 116 N C 1.698 177.491 175.510 0.472 0.000 1.024 116 N CA 1.839 55.111 53.050 0.371 0.000 0.853 116 N CB -0.139 38.517 38.487 0.281 0.000 1.008 116 N HN 0.259 nan 8.380 nan 0.000 0.424 117 V N -0.119 120.023 119.914 0.381 0.000 2.237 117 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 117 V C 1.921 178.201 176.094 0.310 0.000 1.046 117 V CA 1.871 64.351 62.300 0.299 0.000 1.007 117 V CB -1.117 30.858 31.823 0.252 0.000 0.638 117 V HN 0.346 nan 8.190 nan 0.000 0.445 118 Y N 0.276 120.732 120.300 0.261 0.000 2.102 118 Y HA -0.336 4.213 4.550 -0.002 0.000 0.280 118 Y C 2.337 178.306 175.900 0.115 0.000 1.178 118 Y CA 1.918 60.081 58.100 0.105 0.000 1.146 118 Y CB -0.649 37.824 38.460 0.022 0.000 0.968 118 Y HN 0.234 nan 8.280 nan 0.000 0.504 119 F N 0.153 120.199 119.950 0.159 0.000 2.102 119 F HA -0.082 4.444 4.527 -0.002 0.000 0.298 119 F C 2.462 178.294 175.800 0.054 0.000 1.105 119 F CA 1.977 60.048 58.000 0.119 0.000 1.239 119 F CB -0.987 38.175 39.000 0.270 0.000 0.991 119 F HN 0.053 nan 8.300 nan 0.000 0.474 120 G N -0.146 108.721 108.800 0.113 0.000 2.440 120 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.218 120 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.218 120 G C 1.465 176.133 174.900 -0.387 0.000 1.154 120 G CA 1.210 45.991 45.100 -0.532 0.000 0.767 120 G HN 0.509 nan 8.290 nan 0.000 0.552 121 N N -0.002 118.565 118.700 -0.222 0.000 2.036 121 N HA -0.156 4.583 4.740 -0.002 0.000 0.195 121 N C 2.061 177.431 175.510 -0.232 0.000 1.037 121 N CA 1.173 54.103 53.050 -0.199 0.000 0.855 121 N CB -0.221 38.187 38.487 -0.132 0.000 1.033 121 N HN 0.242 nan 8.380 nan 0.000 0.423 122 L N 1.424 122.457 121.223 -0.316 0.000 2.046 122 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 122 L C 1.978 178.705 176.870 -0.239 0.000 1.077 122 L CA 1.353 56.025 54.840 -0.280 0.000 0.747 122 L CB -0.547 41.303 42.059 -0.348 0.000 0.896 122 L HN -0.009 nan 8.230 nan 0.000 0.432 123 V N 0.226 119.934 119.914 -0.344 0.000 2.332 123 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 123 V C 2.656 178.658 176.094 -0.152 0.000 1.055 123 V CA 1.754 63.898 62.300 -0.261 0.000 1.038 123 V CB -1.787 29.873 31.823 -0.272 0.000 0.651 123 V HN 0.627 nan 8.190 nan 0.000 0.450 124 G N -0.337 108.352 108.800 -0.186 0.000 2.459 124 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 124 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 124 G C 1.774 176.651 174.900 -0.039 0.000 1.183 124 G CA 1.294 46.307 45.100 -0.145 0.000 0.776 124 G HN 0.617 nan 8.290 nan 0.000 0.552 125 A N 0.911 123.726 122.820 -0.008 0.000 1.842 125 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 125 A C 2.476 180.186 177.584 0.209 0.000 1.206 125 A CA 1.736 53.860 52.037 0.146 0.000 0.630 125 A CB -0.823 18.260 19.000 0.140 0.000 0.839 125 A HN 0.348 nan 8.150 nan 0.000 0.447 126 L N -0.698 120.577 121.223 0.087 0.000 2.043 126 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 126 L C 2.656 179.574 176.870 0.081 0.000 1.075 126 L CA 0.985 55.860 54.840 0.058 0.000 0.752 126 L CB -0.647 41.404 42.059 -0.013 0.000 0.891 126 L HN 0.399 nan 8.230 nan 0.000 0.432 127 L N -1.113 120.153 121.223 0.073 0.000 2.012 127 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 127 L C 2.617 179.598 176.870 0.184 0.000 1.073 127 L CA 1.984 56.878 54.840 0.089 0.000 0.748 127 L CB -0.728 41.363 42.059 0.053 0.000 0.891 127 L HN 0.233 nan 8.230 nan 0.000 0.431 128 F N 0.189 120.162 119.950 0.039 0.000 2.134 128 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 128 F C 2.417 178.333 175.800 0.193 0.000 1.097 128 F CA 1.021 59.058 58.000 0.061 0.000 1.264 128 F CB -0.593 38.393 39.000 -0.023 0.000 1.001 128 F HN -0.201 nan 8.300 nan 0.000 0.479 129 V N 0.640 120.764 119.914 0.349 0.000 2.252 129 V HA -0.330 3.789 4.120 -0.002 0.000 0.249 129 V C 2.497 178.625 176.094 0.056 0.000 1.056 129 V CA 2.019 64.443 62.300 0.206 0.000 1.022 129 V CB -1.105 30.747 31.823 0.048 0.000 0.641 129 V HN 0.461 nan 8.190 nan 0.000 0.445 130 L N -0.050 121.197 121.223 0.040 0.000 2.012 130 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 130 L C 2.243 179.130 176.870 0.027 0.000 1.073 130 L CA 2.210 57.066 54.840 0.026 0.000 0.748 130 L CB -0.805 41.260 42.059 0.010 0.000 0.891 130 L HN 0.296 nan 8.230 nan 0.000 0.431 131 L N -0.739 120.484 121.223 0.001 0.000 2.012 131 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 131 L C 2.350 179.145 176.870 -0.126 0.000 1.073 131 L CA 2.023 56.834 54.840 -0.048 0.000 0.748 131 L CB -0.606 41.447 42.059 -0.010 0.000 0.891 131 L HN 0.330 nan 8.230 nan 0.000 0.431 132 M N -1.502 117.987 119.600 -0.185 0.000 2.159 132 M HA -0.257 4.221 4.480 -0.002 0.000 0.263 132 M C 2.180 178.428 176.300 -0.088 0.000 1.063 132 M CA 1.559 56.746 55.300 -0.189 0.000 1.110 132 M CB -1.726 30.782 32.600 -0.153 0.000 1.374 132 M HN 0.631 nan 8.290 nan 0.000 0.411 133 W N 0.716 121.880 121.300 -0.227 0.000 2.388 133 W HA -0.164 4.495 4.660 -0.001 0.000 0.294 133 W C 1.660 178.028 176.519 -0.253 0.000 1.212 133 W CA 0.872 58.046 57.345 -0.286 0.000 1.271 133 W CB -0.182 29.081 29.460 -0.328 0.000 1.126 133 W HN 0.139 nan 8.180 nan 0.000 0.535 134 L N 1.364 122.438 121.223 -0.249 0.000 2.217 134 L HA -0.203 4.135 4.340 -0.002 0.000 0.211 134 L C 2.864 179.551 176.870 -0.305 0.000 1.107 134 L CA 1.558 56.208 54.840 -0.316 0.000 0.783 134 L CB -0.730 41.240 42.059 -0.148 0.000 0.919 134 L HN -0.013 nan 8.230 nan 0.000 0.442 135 S N -0.257 115.287 115.700 -0.259 0.000 2.481 135 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 135 S C 1.682 176.121 174.600 -0.270 0.000 0.996 135 S CA 0.644 58.704 58.200 -0.234 0.000 0.942 135 S CB -0.237 62.835 63.200 -0.213 0.000 0.768 135 S HN 0.546 nan 8.310 nan 0.000 0.520 136 G N 1.217 109.795 108.800 -0.370 0.000 2.168 136 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.257 136 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.257 136 G C 0.440 175.277 174.900 -0.105 0.000 0.997 136 G CA 0.770 45.679 45.100 -0.318 0.000 0.708 136 G HN 0.682 nan 8.290 nan 0.000 0.520 137 E N -0.150 119.913 120.200 -0.228 0.000 2.396 137 E HA -0.155 4.194 4.350 -0.002 0.000 0.200 137 E C 1.984 178.402 176.600 -0.304 0.000 1.023 137 E CA 1.692 57.859 56.400 -0.387 0.000 0.857 137 E CB -0.369 28.926 29.700 -0.675 0.000 0.775 137 E HN 0.996 nan 8.360 nan 0.000 0.525 138 Y N -0.907 119.247 120.300 -0.243 0.000 2.384 138 Y HA -0.072 4.477 4.550 -0.002 0.000 0.289 138 Y C 1.403 177.365 175.900 0.103 0.000 1.152 138 Y CA 0.827 58.937 58.100 0.017 0.000 1.258 138 Y CB -0.401 38.032 38.460 -0.045 0.000 0.979 138 Y HN 0.082 nan 8.280 nan 0.000 0.549 139 M N 0.386 119.833 119.600 -0.255 0.000 2.561 139 M HA 0.089 4.567 4.480 -0.002 0.000 0.238 139 M C 0.430 176.681 176.300 -0.081 0.000 1.131 139 M CA 0.263 55.411 55.300 -0.253 0.000 1.046 139 M CB -0.960 31.464 32.600 -0.294 0.000 1.532 139 M HN 0.117 nan 8.290 nan 0.000 0.497 140 T N 1.673 116.183 114.554 -0.075 0.000 2.934 140 T HA 0.212 4.561 4.350 -0.002 0.000 0.306 140 T C 0.810 175.561 174.700 0.085 0.000 1.042 140 T CA 1.017 63.082 62.100 -0.059 0.000 1.145 140 T CB 0.301 69.015 68.868 -0.257 0.000 0.982 140 T HN 0.540 nan 8.240 nan 0.000 0.544 141 A N 4.572 127.425 122.820 0.055 0.000 2.869 141 A HA -0.238 4.080 4.320 -0.002 0.000 0.280 141 A C 0.876 178.482 177.584 0.037 0.000 1.458 141 A CA 1.250 53.328 52.037 0.069 0.000 0.776 141 A CB -2.568 16.512 19.000 0.132 0.000 1.028 141 A HN 1.270 nan 8.150 nan 0.000 0.547 142 N N -3.005 115.694 118.700 -0.002 0.000 2.758 142 N HA -0.052 4.687 4.740 -0.002 0.000 0.248 142 N C 1.200 176.668 175.510 -0.071 0.000 1.076 142 N CA 1.845 54.871 53.050 -0.039 0.000 0.696 142 N CB -1.038 37.428 38.487 -0.036 0.000 0.979 142 N HN 2.516 nan 8.380 nan 0.000 0.550 143 G N -1.438 107.343 108.800 -0.031 0.000 2.179 143 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.260 143 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.260 143 G C 0.767 175.717 174.900 0.084 0.000 0.977 143 G CA 0.629 45.719 45.100 -0.016 0.000 0.641 143 G HN 0.436 nan 8.290 nan 0.000 0.533 144 Q N -1.013 118.836 119.800 0.081 0.000 2.119 144 Q HA -0.009 4.330 4.340 -0.002 0.000 0.201 144 Q C 2.051 178.143 176.000 0.153 0.000 0.972 144 Q CA 1.763 57.618 55.803 0.088 0.000 0.847 144 Q CB -0.311 28.461 28.738 0.057 0.000 0.903 144 Q HN 0.796 nan 8.270 nan 0.000 0.433 145 W N 1.046 122.370 121.300 0.041 0.000 2.329 145 W HA -0.195 4.463 4.660 -0.002 0.000 0.324 145 W C 2.281 178.851 176.519 0.085 0.000 1.222 145 W CA 2.455 59.832 57.345 0.055 0.000 1.270 145 W CB -0.802 28.688 29.460 0.050 0.000 1.167 145 W HN 0.265 nan 8.180 nan 0.000 0.467 146 G N 0.175 109.328 108.800 0.589 0.000 2.469 146 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.220 146 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.220 146 G C 1.317 176.380 174.900 0.272 0.000 1.136 146 G CA 1.273 46.640 45.100 0.445 0.000 0.759 146 G HN 0.308 nan 8.290 nan 0.000 0.562 147 L N 0.761 122.158 121.223 0.290 0.000 2.131 147 L HA 0.134 4.472 4.340 -0.002 0.000 0.206 147 L C 2.328 179.212 176.870 0.025 0.000 1.087 147 L CA 1.502 56.443 54.840 0.168 0.000 0.767 147 L CB -0.549 41.599 42.059 0.147 0.000 0.917 147 L HN 0.170 nan 8.230 nan 0.000 0.441 148 N N -0.482 118.195 118.700 -0.038 0.000 2.104 148 N HA -0.177 4.561 4.740 -0.002 0.000 0.190 148 N C 1.783 177.191 175.510 -0.171 0.000 1.024 148 N CA 1.811 54.784 53.050 -0.128 0.000 0.853 148 N CB -0.231 38.100 38.487 -0.260 0.000 1.008 148 N HN 0.238 nan 8.380 nan 0.000 0.424 149 V N 1.251 121.023 119.914 -0.238 0.000 2.261 149 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 149 V C 2.529 178.488 176.094 -0.226 0.000 1.047 149 V CA 1.379 63.528 62.300 -0.252 0.000 1.015 149 V CB -0.632 31.064 31.823 -0.212 0.000 0.642 149 V HN 0.309 nan 8.190 nan 0.000 0.446 150 L N -0.425 120.654 121.223 -0.240 0.000 2.013 150 L HA -0.292 4.046 4.340 -0.002 0.000 0.212 150 L C 2.787 179.463 176.870 -0.323 0.000 1.073 150 L CA 1.947 56.523 54.840 -0.440 0.000 0.753 150 L CB -0.559 41.024 42.059 -0.794 0.000 0.890 150 L HN 0.452 nan 8.230 nan 0.000 0.432 151 Q N -1.386 118.353 119.800 -0.101 0.000 2.123 151 Q HA -0.138 4.201 4.340 -0.002 0.000 0.199 151 Q C 2.133 178.187 176.000 0.090 0.000 0.966 151 Q CA 1.676 57.556 55.803 0.128 0.000 0.845 151 Q CB -0.205 28.638 28.738 0.176 0.000 0.907 151 Q HN 0.423 nan 8.270 nan 0.000 0.439 152 T N 1.006 115.572 114.554 0.020 0.000 2.833 152 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 152 T C 1.825 176.504 174.700 -0.035 0.000 1.054 152 T CA 1.252 63.373 62.100 0.035 0.000 1.135 152 T CB -0.113 68.752 68.868 -0.005 0.000 0.869 152 T HN 0.387 nan 8.240 nan 0.000 0.466 153 A N 1.032 123.780 122.820 -0.121 0.000 1.903 153 A HA -0.002 4.317 4.320 -0.002 0.000 0.213 153 A C 2.044 179.564 177.584 -0.107 0.000 1.185 153 A CA 1.596 53.535 52.037 -0.164 0.000 0.628 153 A CB -0.644 18.208 19.000 -0.247 0.000 0.830 153 A HN 0.468 nan 8.150 nan 0.000 0.446 154 D N -1.235 119.146 120.400 -0.031 0.000 2.182 154 D HA -0.227 4.412 4.640 -0.002 0.000 0.201 154 D C 1.753 177.959 176.300 -0.156 0.000 0.986 154 D CA 1.647 55.638 54.000 -0.015 0.000 0.847 154 D CB -0.129 40.843 40.800 0.286 0.000 0.942 154 D HN 0.620 nan 8.370 nan 0.000 0.467 155 H N 0.726 119.738 119.070 -0.097 0.000 2.333 155 H HA 0.093 4.648 4.556 -0.002 0.000 0.302 155 H C 1.671 176.864 175.328 -0.225 0.000 1.075 155 H CA 1.630 57.618 56.048 -0.099 0.000 1.348 155 H CB -0.056 29.700 29.762 -0.010 0.000 1.393 155 H HN -0.020 nan 8.280 nan 0.000 0.509 156 K N 0.089 120.243 120.400 -0.411 0.000 2.218 156 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 156 K C 1.774 178.280 176.600 -0.156 0.000 1.046 156 K CA 1.545 57.643 56.287 -0.315 0.000 0.933 156 K CB 0.014 32.463 32.500 -0.084 0.000 0.728 156 K HN 0.394 nan 8.250 nan 0.000 0.454 157 V N -2.462 117.331 119.914 -0.201 0.000 3.650 157 V HA 0.017 4.135 4.120 -0.002 0.000 0.271 157 V C 0.283 176.323 176.094 -0.090 0.000 1.281 157 V CA 0.106 62.356 62.300 -0.083 0.000 1.120 157 V CB -0.722 31.083 31.823 -0.030 0.000 0.856 157 V HN 0.162 nan 8.190 nan 0.000 0.443 158 H N 2.099 121.105 119.070 -0.106 0.000 2.818 158 H HA 0.650 5.204 4.556 -0.002 0.000 0.269 158 H C -0.781 174.461 175.328 -0.143 0.000 1.277 158 H CA -0.238 55.739 56.048 -0.119 0.000 1.290 158 H CB 0.011 29.677 29.762 -0.160 0.000 1.479 158 H HN 0.321 nan 8.280 nan 0.000 0.507 159 H N 1.027 120.191 119.070 0.157 0.000 3.137 159 H HA 0.081 4.636 4.556 -0.002 0.000 0.336 159 H C -0.318 175.068 175.328 0.097 0.000 1.055 159 H CA -1.009 55.100 56.048 0.102 0.000 1.349 159 H CB 1.193 30.976 29.762 0.034 0.000 1.939 159 H HN 0.599 nan 8.280 nan 0.000 0.487 160 T N 0.519 115.220 114.554 0.245 0.000 2.855 160 T HA 0.007 4.356 4.350 -0.002 0.000 0.314 160 T C 1.600 176.394 174.700 0.156 0.000 1.077 160 T CA -0.412 61.799 62.100 0.185 0.000 1.095 160 T CB 0.880 69.840 68.868 0.154 0.000 0.987 160 T HN 0.468 nan 8.240 nan 0.000 0.546 161 F N 0.380 120.365 119.950 0.059 0.000 2.134 161 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 161 F C 2.079 177.883 175.800 0.006 0.000 1.097 161 F CA 1.168 59.187 58.000 0.031 0.000 1.264 161 F CB -0.256 38.760 39.000 0.026 0.000 1.001 161 F HN 0.530 nan 8.300 nan 0.000 0.479 162 I N 0.267 120.990 120.570 0.255 0.000 2.045 162 I HA -0.359 3.810 4.170 -0.002 0.000 0.233 162 I C 2.337 178.465 176.117 0.018 0.000 1.048 162 I CA 1.952 63.333 61.300 0.134 0.000 1.313 162 I CB -0.707 37.353 38.000 0.101 0.000 1.043 162 I HN 0.130 nan 8.210 nan 0.000 0.393 163 E N 0.636 120.840 120.200 0.006 0.000 2.136 163 E HA -0.339 4.010 4.350 -0.002 0.000 0.208 163 E C 2.151 178.613 176.600 -0.231 0.000 1.035 163 E CA 1.773 58.127 56.400 -0.076 0.000 0.838 163 E CB -0.295 29.397 29.700 -0.013 0.000 0.748 163 E HN 0.591 nan 8.360 nan 0.000 0.459 164 A N 0.602 123.259 122.820 -0.272 0.000 1.902 164 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 164 A C 2.499 179.930 177.584 -0.255 0.000 1.181 164 A CA 1.318 53.151 52.037 -0.339 0.000 0.623 164 A CB -0.613 18.212 19.000 -0.292 0.000 0.818 164 A HN 0.135 nan 8.150 nan 0.000 0.443 165 V N -0.724 119.054 119.914 -0.225 0.000 2.237 165 V HA -0.324 3.795 4.120 -0.002 0.000 0.245 165 V C 2.698 178.727 176.094 -0.109 0.000 1.046 165 V CA 2.148 64.360 62.300 -0.147 0.000 1.007 165 V CB -1.030 30.774 31.823 -0.031 0.000 0.638 165 V HN 0.713 nan 8.190 nan 0.000 0.445 166 C N -0.272 118.971 119.300 -0.094 0.000 2.403 166 C HA -0.170 4.289 4.460 -0.002 0.000 0.277 166 C C 2.617 177.505 174.990 -0.170 0.000 1.248 166 C CA 1.001 59.954 59.018 -0.109 0.000 1.762 166 C CB -1.234 26.456 27.740 -0.084 0.000 2.014 166 C HN 0.527 nan 8.230 nan 0.000 0.486 167 L N 0.453 121.573 121.223 -0.171 0.000 2.217 167 L HA 0.016 4.355 4.340 -0.002 0.000 0.211 167 L C 2.720 179.528 176.870 -0.103 0.000 1.107 167 L CA 1.420 56.163 54.840 -0.161 0.000 0.783 167 L CB -0.820 41.179 42.059 -0.101 0.000 0.919 167 L HN 0.505 nan 8.230 nan 0.000 0.442 168 G N -0.027 108.711 108.800 -0.103 0.000 2.408 168 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.215 168 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.215 168 G C 1.590 176.424 174.900 -0.110 0.000 1.156 168 G CA 0.198 45.251 45.100 -0.079 0.000 0.793 168 G HN 0.194 nan 8.290 nan 0.000 0.535 169 I N 0.335 120.828 120.570 -0.128 0.000 2.099 169 I HA -0.206 3.962 4.170 -0.002 0.000 0.239 169 I C 2.739 178.753 176.117 -0.172 0.000 1.066 169 I CA 0.984 62.205 61.300 -0.131 0.000 1.324 169 I CB -0.236 37.692 38.000 -0.120 0.000 1.037 169 I HN 0.134 nan 8.210 nan 0.000 0.401 170 L N 0.401 121.454 121.223 -0.283 0.000 1.989 170 L HA -0.242 4.097 4.340 -0.002 0.000 0.211 170 L C 2.783 179.529 176.870 -0.205 0.000 1.071 170 L CA 1.753 56.322 54.840 -0.452 0.000 0.749 170 L CB -0.871 40.479 42.059 -1.182 0.000 0.890 170 L HN 0.259 nan 8.230 nan 0.000 0.431 171 A N 0.131 122.922 122.820 -0.049 0.000 1.841 171 A HA -0.291 4.027 4.320 -0.002 0.000 0.216 171 A C 2.162 179.560 177.584 -0.310 0.000 1.199 171 A CA 2.364 54.414 52.037 0.022 0.000 0.621 171 A CB -0.896 18.215 19.000 0.185 0.000 0.835 171 A HN 0.467 nan 8.150 nan 0.000 0.445 172 N N -0.007 118.580 118.700 -0.188 0.000 2.289 172 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 172 N C 1.582 177.023 175.510 -0.115 0.000 1.016 172 N CA 1.004 53.962 53.050 -0.153 0.000 0.872 172 N CB -0.368 38.022 38.487 -0.161 0.000 0.973 172 N HN 0.433 nan 8.380 nan 0.000 0.433 173 L N -0.147 121.015 121.223 -0.103 0.000 2.042 173 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 173 L C 1.518 178.373 176.870 -0.024 0.000 1.076 173 L CA 1.591 56.394 54.840 -0.061 0.000 0.749 173 L CB -0.601 41.421 42.059 -0.062 0.000 0.893 173 L HN 0.203 nan 8.230 nan 0.000 0.432 174 M N -0.912 118.673 119.600 -0.024 0.000 2.254 174 M HA -0.089 4.390 4.480 -0.002 0.000 0.265 174 M C 2.339 178.639 176.300 -0.000 0.000 1.066 174 M CA 0.914 56.237 55.300 0.038 0.000 1.123 174 M CB -1.234 31.463 32.600 0.162 0.000 1.388 174 M HN 0.112 nan 8.290 nan 0.000 0.425 175 V N -0.098 119.742 119.914 -0.123 0.000 2.343 175 V HA -0.292 3.826 4.120 -0.002 0.000 0.247 175 V C 2.564 178.685 176.094 0.045 0.000 1.051 175 V CA 1.625 63.900 62.300 -0.042 0.000 1.036 175 V CB -0.773 31.029 31.823 -0.035 0.000 0.654 175 V HN 0.483 nan 8.190 nan 0.000 0.451 176 C N -0.625 118.692 119.300 0.028 0.000 2.453 176 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 176 C C 2.655 177.720 174.990 0.126 0.000 1.262 176 C CA 0.628 59.681 59.018 0.058 0.000 1.718 176 C CB -1.011 26.730 27.740 0.002 0.000 2.031 176 C HN 0.497 nan 8.230 nan 0.000 0.480 177 L N 0.836 122.125 121.223 0.110 0.000 2.046 177 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 177 L C 2.903 179.906 176.870 0.223 0.000 1.077 177 L CA 1.757 56.703 54.840 0.176 0.000 0.747 177 L CB -0.987 41.147 42.059 0.126 0.000 0.896 177 L HN 0.369 nan 8.230 nan 0.000 0.432 178 A N -0.267 122.652 122.820 0.166 0.000 1.873 178 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 178 A C 2.306 179.995 177.584 0.175 0.000 1.193 178 A CA 2.107 54.238 52.037 0.158 0.000 0.629 178 A CB -0.968 18.115 19.000 0.138 0.000 0.826 178 A HN 0.210 nan 8.150 nan 0.000 0.447 179 V N -0.977 119.047 119.914 0.184 0.000 2.407 179 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 179 V C 2.184 178.429 176.094 0.252 0.000 1.055 179 V CA 1.806 64.232 62.300 0.209 0.000 1.049 179 V CB -0.803 31.131 31.823 0.185 0.000 0.662 179 V HN 0.816 nan 8.190 nan 0.000 0.455 180 W N 0.043 121.374 121.300 0.052 0.000 2.322 180 W HA -0.259 4.400 4.660 -0.002 0.000 0.326 180 W C 2.473 179.052 176.519 0.100 0.000 1.224 180 W CA 2.068 59.420 57.345 0.012 0.000 1.257 180 W CB -0.471 28.987 29.460 -0.003 0.000 1.174 180 W HN 0.191 nan 8.180 nan 0.000 0.460 181 M N 0.790 120.440 119.600 0.083 0.000 2.146 181 M HA -0.284 4.195 4.480 -0.002 0.000 0.256 181 M C 2.411 178.692 176.300 -0.033 0.000 1.075 181 M CA 2.307 57.597 55.300 -0.017 0.000 1.082 181 M CB -0.734 31.939 32.600 0.121 0.000 1.355 181 M HN 0.028 nan 8.290 nan 0.000 0.402 182 S N -0.750 114.987 115.700 0.062 0.000 2.442 182 S HA -0.153 4.316 4.470 -0.002 0.000 0.236 182 S C 1.581 176.208 174.600 0.046 0.000 1.007 182 S CA 1.009 59.255 58.200 0.077 0.000 0.965 182 S CB -0.276 63.002 63.200 0.129 0.000 0.773 182 S HN 0.511 nan 8.310 nan 0.000 0.504 183 Y N 1.716 121.899 120.300 -0.194 0.000 2.163 183 Y HA -0.084 4.465 4.550 -0.002 0.000 0.288 183 Y C 2.724 178.500 175.900 -0.206 0.000 1.136 183 Y CA 1.323 59.291 58.100 -0.220 0.000 1.147 183 Y CB -0.237 38.014 38.460 -0.348 0.000 0.987 183 Y HN 0.252 nan 8.280 nan 0.000 0.509 184 S N 0.190 115.822 115.700 -0.113 0.000 2.559 184 S HA -0.085 4.384 4.470 -0.002 0.000 0.250 184 S C 1.031 175.588 174.600 -0.072 0.000 0.977 184 S CA 0.433 58.571 58.200 -0.104 0.000 0.958 184 S CB -1.039 62.094 63.200 -0.112 0.000 0.751 184 S HN 0.432 nan 8.310 nan 0.000 0.534 185 G N 1.067 109.820 108.800 -0.079 0.000 2.403 185 G HA2 0.326 4.285 3.960 -0.002 0.000 0.259 185 G HA3 0.326 4.285 3.960 -0.002 0.000 0.259 185 G C 0.677 175.535 174.900 -0.070 0.000 1.244 185 G CA -0.623 44.437 45.100 -0.066 0.000 0.849 185 G HN 0.092 nan 8.290 nan 0.000 0.532 186 R N 1.295 121.762 120.500 -0.056 0.000 2.005 186 R HA 0.100 4.439 4.340 -0.002 0.000 0.213 186 R C 2.037 178.302 176.300 -0.059 0.000 1.308 186 R CA 0.874 56.941 56.100 -0.054 0.000 1.022 186 R CB -1.269 29.005 30.300 -0.043 0.000 0.883 186 R HN 0.640 nan 8.270 nan 0.000 0.470 187 S N 0.709 116.372 115.700 -0.062 0.000 2.652 187 S HA 0.104 4.573 4.470 -0.002 0.000 0.267 187 S C 1.347 175.903 174.600 -0.074 0.000 1.201 187 S CA -0.632 57.526 58.200 -0.070 0.000 0.996 187 S CB 0.563 63.715 63.200 -0.081 0.000 1.054 187 S HN 0.128 nan 8.310 nan 0.000 0.561 188 L N 0.129 121.305 121.223 -0.077 0.000 2.056 188 L HA 0.098 4.437 4.340 -0.002 0.000 0.207 188 L C 2.485 179.299 176.870 -0.094 0.000 1.078 188 L CA 1.777 56.576 54.840 -0.069 0.000 0.749 188 L CB -1.476 40.548 42.059 -0.059 0.000 0.901 188 L HN 0.847 nan 8.230 nan 0.000 0.433 189 M N -0.096 119.395 119.600 -0.181 0.000 2.147 189 M HA -0.318 4.161 4.480 -0.002 0.000 0.253 189 M C 1.696 177.869 176.300 -0.212 0.000 1.075 189 M CA 2.294 57.379 55.300 -0.359 0.000 1.085 189 M CB -0.710 31.673 32.600 -0.360 0.000 1.305 189 M HN 0.342 nan 8.290 nan 0.000 0.409 190 D N -0.816 119.518 120.400 -0.110 0.000 2.097 190 D HA -0.132 4.506 4.640 -0.002 0.000 0.197 190 D C 1.976 178.282 176.300 0.011 0.000 0.984 190 D CA 1.330 55.307 54.000 -0.038 0.000 0.826 190 D CB -0.271 40.504 40.800 -0.043 0.000 0.973 190 D HN 0.374 nan 8.370 nan 0.000 0.460 191 K N 0.146 120.542 120.400 -0.008 0.000 2.097 191 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 191 K C 1.948 178.585 176.600 0.062 0.000 1.049 191 K CA 1.138 57.428 56.287 0.005 0.000 0.933 191 K CB -0.021 32.460 32.500 -0.032 0.000 0.717 191 K HN 0.096 nan 8.250 nan 0.000 0.442 192 A N 0.572 123.461 122.820 0.116 0.000 1.862 192 A HA 0.028 4.347 4.320 -0.002 0.000 0.211 192 A C 1.928 179.689 177.584 0.294 0.000 1.220 192 A CA 0.527 52.685 52.037 0.202 0.000 0.616 192 A CB -0.779 18.381 19.000 0.266 0.000 0.878 192 A HN 0.173 nan 8.150 nan 0.000 0.453 193 F N -0.359 119.593 119.950 0.004 0.000 2.126 193 F HA -0.200 4.325 4.527 -0.002 0.000 0.299 193 F C 2.158 177.971 175.800 0.021 0.000 1.096 193 F CA 1.110 59.117 58.000 0.012 0.000 1.255 193 F CB -0.226 38.778 39.000 0.007 0.000 0.997 193 F HN 0.273 nan 8.300 nan 0.000 0.479 194 I N 0.243 120.935 120.570 0.203 0.000 2.315 194 I HA -0.338 3.830 4.170 -0.002 0.000 0.251 194 I C 2.129 178.309 176.117 0.105 0.000 1.125 194 I CA 1.613 62.989 61.300 0.127 0.000 1.392 194 I CB -0.262 37.795 38.000 0.094 0.000 1.065 194 I HN 0.127 nan 8.210 nan 0.000 0.424 195 M N -1.260 118.402 119.600 0.104 0.000 2.394 195 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 195 M C 2.058 178.403 176.300 0.075 0.000 1.073 195 M CA 0.732 56.089 55.300 0.095 0.000 1.111 195 M CB -0.076 32.580 32.600 0.094 0.000 1.401 195 M HN 0.160 nan 8.290 nan 0.000 0.448 196 V N 0.629 120.564 119.914 0.035 0.000 2.255 196 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 196 V C 2.276 178.375 176.094 0.007 0.000 1.051 196 V CA 1.597 63.889 62.300 -0.014 0.000 1.018 196 V CB -0.577 31.181 31.823 -0.108 0.000 0.641 196 V HN 0.342 nan 8.190 nan 0.000 0.445 197 L N -0.032 121.203 121.223 0.021 0.000 2.012 197 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 197 L C 0.116 177.017 176.870 0.052 0.000 1.073 197 L CA 2.451 57.306 54.840 0.025 0.000 0.748 197 L CB -2.258 39.822 42.059 0.035 0.000 0.891 197 L HN 0.324 nan 8.230 nan 0.000 0.431 198 P HA -0.074 nan 4.420 nan 0.000 0.217 198 P C 2.077 179.494 177.300 0.195 0.000 1.151 198 P CA 0.921 64.101 63.100 0.134 0.000 0.828 198 P CB 0.135 31.918 31.700 0.139 0.000 0.788 199 V N 0.489 120.512 119.914 0.181 0.000 2.283 199 V HA -0.188 3.931 4.120 -0.002 0.000 0.243 199 V C 2.528 178.654 176.094 0.054 0.000 1.039 199 V CA 2.196 64.659 62.300 0.271 0.000 1.016 199 V CB -1.798 30.164 31.823 0.231 0.000 0.650 199 V HN 0.071 nan 8.190 nan 0.000 0.449 200 A N -0.349 122.453 122.820 -0.030 0.000 1.978 200 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 200 A C 2.239 179.688 177.584 -0.225 0.000 1.170 200 A CA 2.301 54.245 52.037 -0.154 0.000 0.636 200 A CB -0.542 18.396 19.000 -0.103 0.000 0.810 200 A HN 0.450 nan 8.150 nan 0.000 0.448 201 M N -0.416 119.115 119.600 -0.115 0.000 2.123 201 M HA -0.059 4.419 4.480 -0.002 0.000 0.263 201 M C 2.062 178.216 176.300 -0.242 0.000 1.069 201 M CA 2.059 57.286 55.300 -0.122 0.000 1.133 201 M CB -0.765 31.838 32.600 0.006 0.000 1.356 201 M HN 0.606 nan 8.290 nan 0.000 0.415 202 F N -0.210 119.596 119.950 -0.240 0.000 2.456 202 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 202 F C 1.503 176.983 175.800 -0.533 0.000 1.104 202 F CA 0.619 58.383 58.000 -0.392 0.000 1.435 202 F CB -0.997 38.059 39.000 0.094 0.000 1.078 202 F HN -0.081 nan 8.300 nan 0.000 0.546 203 V N 0.915 119.978 119.914 -1.418 0.000 2.446 203 V HA -0.041 4.078 4.120 -0.002 0.000 0.244 203 V C 2.849 178.442 176.094 -0.834 0.000 1.039 203 V CA 1.455 62.871 62.300 -1.474 0.000 1.045 203 V CB -0.932 29.977 31.823 -1.522 0.000 0.681 203 V HN 0.493 nan 8.190 nan 0.000 0.459 204 A N -0.596 121.879 122.820 -0.575 0.000 1.930 204 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 204 A C 2.406 179.765 177.584 -0.375 0.000 1.175 204 A CA 1.971 53.776 52.037 -0.387 0.000 0.627 204 A CB -0.529 18.283 19.000 -0.312 0.000 0.815 204 A HN 0.468 nan 8.150 nan 0.000 0.443 205 S N -1.399 114.000 115.700 -0.503 0.000 2.481 205 S HA 0.261 4.730 4.470 -0.002 0.000 0.231 205 S C 1.354 175.727 174.600 -0.378 0.000 0.996 205 S CA 0.919 58.814 58.200 -0.507 0.000 0.942 205 S CB -0.287 62.302 63.200 -1.017 0.000 0.768 205 S HN 1.682 nan 8.310 nan 0.000 0.520 206 G N 1.519 110.078 108.800 -0.402 0.000 2.256 206 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.272 206 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.272 206 G C -0.181 174.793 174.900 0.122 0.000 1.076 206 G CA -0.402 44.631 45.100 -0.112 0.000 0.882 206 G HN 0.302 nan 8.290 nan 0.000 0.497 207 F N 0.357 120.360 119.950 0.089 0.000 2.410 207 F HA 0.434 4.960 4.527 -0.002 0.000 0.334 207 F C 1.023 176.963 175.800 0.233 0.000 1.134 207 F CA -1.628 56.488 58.000 0.193 0.000 1.227 207 F CB 0.625 39.813 39.000 0.314 0.000 1.194 207 F HN 0.067 nan 8.300 nan 0.000 0.571 208 E N 1.535 121.945 120.200 0.351 0.000 2.129 208 E HA 0.022 4.371 4.350 -0.002 0.000 0.283 208 E C -0.406 176.360 176.600 0.276 0.000 1.080 208 E CA -0.000 56.554 56.400 0.258 0.000 0.867 208 E CB 0.268 30.031 29.700 0.105 0.000 1.056 208 E HN 0.441 nan 8.360 nan 0.000 0.404 209 H N 2.555 121.795 119.070 0.282 0.000 2.581 209 H HA 0.074 4.629 4.556 -0.002 0.000 0.308 209 H C 1.011 176.476 175.328 0.227 0.000 1.040 209 H CA -0.166 56.014 56.048 0.220 0.000 1.231 209 H CB 0.905 30.831 29.762 0.272 0.000 1.396 209 H HN 0.425 nan 8.280 nan 0.000 0.467 210 S N 4.635 120.362 115.700 0.044 0.000 2.402 210 S HA -0.160 4.309 4.470 -0.002 0.000 0.233 210 S C 1.886 176.613 174.600 0.212 0.000 1.030 210 S CA 0.842 59.108 58.200 0.111 0.000 1.003 210 S CB -0.030 63.173 63.200 0.004 0.000 0.813 210 S HN 0.561 nan 8.310 nan 0.000 0.477 211 I N 2.606 123.372 120.570 0.326 0.000 2.333 211 I HA 0.046 4.215 4.170 -0.002 0.000 0.246 211 I C 3.042 179.410 176.117 0.418 0.000 1.106 211 I CA 0.931 62.425 61.300 0.324 0.000 1.411 211 I CB -2.025 36.188 38.000 0.354 0.000 1.082 211 I HN 0.408 nan 8.210 nan 0.000 0.420 212 A N 1.569 124.736 122.820 0.578 0.000 1.902 212 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 212 A C 2.049 180.048 177.584 0.692 0.000 1.181 212 A CA 1.913 54.370 52.037 0.700 0.000 0.623 212 A CB -0.753 18.645 19.000 0.663 0.000 0.818 212 A HN 0.417 nan 8.150 nan 0.000 0.443 213 N N -0.440 118.563 118.700 0.505 0.000 2.166 213 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 213 N C 1.544 177.180 175.510 0.209 0.000 1.019 213 N CA 1.444 54.686 53.050 0.320 0.000 0.856 213 N CB -0.518 38.187 38.487 0.362 0.000 0.993 213 N HN 0.536 nan 8.380 nan 0.000 0.426 214 M N -0.866 118.924 119.600 0.317 0.000 2.435 214 M HA -0.139 4.340 4.480 -0.002 0.000 0.262 214 M C 1.332 177.719 176.300 0.146 0.000 1.065 214 M CA 1.174 56.636 55.300 0.270 0.000 1.076 214 M CB -0.025 32.674 32.600 0.165 0.000 1.403 214 M HN 0.160 nan 8.290 nan 0.000 0.454 215 F N -0.598 119.379 119.950 0.044 0.000 2.399 215 F HA -0.004 4.521 4.527 -0.002 0.000 0.282 215 F C 1.964 177.679 175.800 -0.142 0.000 1.027 215 F CA 0.623 58.625 58.000 0.003 0.000 1.333 215 F CB -0.319 38.769 39.000 0.147 0.000 1.132 215 F HN 0.011 nan 8.300 nan 0.000 0.590 216 M N 1.466 120.868 119.600 -0.330 0.000 2.065 216 M HA -0.146 4.333 4.480 -0.002 0.000 0.259 216 M C 1.884 177.815 176.300 -0.615 0.000 1.069 216 M CA 2.017 56.919 55.300 -0.663 0.000 1.110 216 M CB -1.059 31.038 32.600 -0.837 0.000 1.328 216 M HN 0.329 nan 8.290 nan 0.000 0.405 217 I N -0.044 120.191 120.570 -0.558 0.000 2.113 217 I HA -0.224 3.945 4.170 -0.002 0.000 0.238 217 I C -0.505 175.212 176.117 -0.667 0.000 1.070 217 I CA 1.468 62.391 61.300 -0.628 0.000 1.332 217 I CB -2.126 35.375 38.000 -0.832 0.000 1.044 217 I HN 0.217 nan 8.210 nan 0.000 0.402 218 P HA -0.231 nan 4.420 nan 0.000 0.216 218 P C 1.780 178.793 177.300 -0.479 0.000 1.154 218 P CA 1.567 64.343 63.100 -0.540 0.000 0.865 218 P CB -0.087 31.357 31.700 -0.425 0.000 0.789 219 M N -0.405 118.832 119.600 -0.604 0.000 2.149 219 M HA -0.040 4.439 4.480 -0.002 0.000 0.261 219 M C 1.950 177.988 176.300 -0.437 0.000 1.064 219 M CA 1.990 56.939 55.300 -0.585 0.000 1.102 219 M CB -1.747 30.312 32.600 -0.901 0.000 1.369 219 M HN -0.100 nan 8.290 nan 0.000 0.408 220 G N -0.118 108.430 108.800 -0.419 0.000 2.418 220 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.217 220 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.217 220 G C 1.600 176.343 174.900 -0.262 0.000 1.158 220 G CA 1.045 45.951 45.100 -0.323 0.000 0.771 220 G HN 0.539 nan 8.290 nan 0.000 0.545 221 I N 0.419 120.833 120.570 -0.260 0.000 2.163 221 I HA -0.195 3.974 4.170 -0.002 0.000 0.243 221 I C 2.781 178.774 176.117 -0.207 0.000 1.085 221 I CA 0.641 61.833 61.300 -0.180 0.000 1.347 221 I CB -0.441 37.455 38.000 -0.173 0.000 1.044 221 I HN 0.029 nan 8.210 nan 0.000 0.408 222 V N 1.355 121.060 119.914 -0.349 0.000 2.255 222 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 222 V C 2.341 178.037 176.094 -0.664 0.000 1.051 222 V CA 2.092 64.056 62.300 -0.559 0.000 1.018 222 V CB -0.411 30.957 31.823 -0.759 0.000 0.641 222 V HN 0.324 nan 8.190 nan 0.000 0.445 223 I N -0.308 119.930 120.570 -0.554 0.000 2.226 223 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 223 I C 2.728 178.721 176.117 -0.207 0.000 1.100 223 I CA 1.898 62.921 61.300 -0.463 0.000 1.374 223 I CB -0.511 37.308 38.000 -0.302 0.000 1.057 223 I HN 0.250 nan 8.210 nan 0.000 0.413 224 R N 1.145 121.619 120.500 -0.044 0.000 2.091 224 R HA -0.218 4.121 4.340 -0.002 0.000 0.238 224 R C 1.340 177.850 176.300 0.349 0.000 1.136 224 R CA 2.291 58.579 56.100 0.314 0.000 0.959 224 R CB -0.166 30.260 30.300 0.209 0.000 0.856 224 R HN 0.292 nan 8.270 nan 0.000 0.437 225 D N -1.447 119.029 120.400 0.127 0.000 2.348 225 D HA 0.010 4.649 4.640 -0.002 0.000 0.211 225 D C 0.494 176.802 176.300 0.013 0.000 0.998 225 D CA 0.773 54.832 54.000 0.098 0.000 0.873 225 D CB 0.303 41.154 40.800 0.085 0.000 0.925 225 D HN 0.260 nan 8.370 nan 0.000 0.524 226 F N 0.042 119.917 119.950 -0.124 0.000 2.871 226 F HA 0.379 4.905 4.527 -0.002 0.000 0.344 226 F C 0.856 176.756 175.800 0.167 0.000 1.078 226 F CA -0.423 57.529 58.000 -0.081 0.000 1.149 226 F CB 0.566 39.287 39.000 -0.464 0.000 1.087 226 F HN -0.233 nan 8.300 nan 0.000 0.557 227 A N 1.014 123.993 122.820 0.265 0.000 2.483 227 A HA 0.365 4.684 4.320 -0.002 0.000 0.238 227 A C 0.746 178.535 177.584 0.342 0.000 1.070 227 A CA 0.192 52.392 52.037 0.271 0.000 0.770 227 A CB -0.117 18.684 19.000 -0.332 0.000 1.008 227 A HN 0.327 nan 8.150 nan 0.000 0.497 228 S N 2.060 117.995 115.700 0.393 0.000 2.584 228 S HA 0.268 4.736 4.470 -0.002 0.000 0.270 228 S C -1.924 172.892 174.600 0.359 0.000 1.346 228 S CA -0.520 57.876 58.200 0.325 0.000 1.018 228 S CB 0.399 63.757 63.200 0.263 0.000 0.899 228 S HN 0.459 nan 8.310 nan 0.000 0.542 229 P HA 0.015 nan 4.420 nan 0.000 0.223 229 P C 1.018 178.483 177.300 0.275 0.000 1.151 229 P CA 0.819 64.156 63.100 0.395 0.000 0.787 229 P CB 0.023 31.879 31.700 0.259 0.000 0.788 230 E N -1.105 119.209 120.200 0.191 0.000 2.058 230 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 230 E C 1.650 178.297 176.600 0.077 0.000 0.997 230 E CA 1.162 57.629 56.400 0.112 0.000 0.801 230 E CB -1.141 28.607 29.700 0.079 0.000 0.746 230 E HN 0.264 nan 8.360 nan 0.000 0.450 231 F N -0.891 119.008 119.950 -0.084 0.000 2.102 231 F HA -0.160 4.365 4.527 -0.002 0.000 0.298 231 F C 1.755 177.474 175.800 -0.134 0.000 1.105 231 F CA 1.501 59.352 58.000 -0.250 0.000 1.239 231 F CB -0.455 38.253 39.000 -0.487 0.000 0.991 231 F HN 0.059 nan 8.300 nan 0.000 0.474 232 W N 0.620 122.033 121.300 0.189 0.000 2.335 232 W HA -0.211 4.448 4.660 -0.001 0.000 0.311 232 W C 2.625 179.103 176.519 -0.068 0.000 1.213 232 W CA 1.608 58.999 57.345 0.077 0.000 1.274 232 W CB -0.992 28.593 29.460 0.209 0.000 1.148 232 W HN -0.102 nan 8.180 nan 0.000 0.498 233 T N 0.224 114.903 114.554 0.210 0.000 2.643 233 T HA -0.234 4.115 4.350 -0.002 0.000 0.264 233 T C 1.988 176.680 174.700 -0.013 0.000 1.045 233 T CA 1.972 64.127 62.100 0.091 0.000 1.155 233 T CB -0.947 67.969 68.868 0.080 0.000 0.863 233 T HN 0.202 nan 8.240 nan 0.000 0.420 234 A N 1.496 124.264 122.820 -0.086 0.000 1.884 234 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 234 A C 2.633 180.103 177.584 -0.190 0.000 1.197 234 A CA 2.430 54.381 52.037 -0.144 0.000 0.637 234 A CB -1.222 17.669 19.000 -0.183 0.000 0.827 234 A HN 0.570 nan 8.150 nan 0.000 0.450 235 V N -3.046 116.658 119.914 -0.350 0.000 3.041 235 V HA 0.419 4.538 4.120 -0.002 0.000 0.260 235 V C 1.279 177.313 176.094 -0.100 0.000 1.105 235 V CA 0.780 62.902 62.300 -0.297 0.000 1.125 235 V CB -1.450 30.036 31.823 -0.561 0.000 0.730 235 V HN 1.975 nan 8.190 nan 0.000 0.479 236 G N -0.223 108.549 108.800 -0.046 0.000 2.531 236 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.283 236 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.283 236 G C -0.151 174.803 174.900 0.089 0.000 1.068 236 G CA 0.563 45.680 45.100 0.028 0.000 1.273 236 G HN 1.300 nan 8.290 nan 0.000 0.532 237 S N -1.025 114.783 115.700 0.179 0.000 2.671 237 S HA 1.033 5.502 4.470 -0.002 0.000 0.270 237 S C -0.525 174.213 174.600 0.230 0.000 1.166 237 S CA 0.495 58.839 58.200 0.239 0.000 0.868 237 S CB 1.136 64.602 63.200 0.443 0.000 1.190 237 S HN 2.339 nan 8.310 nan 0.000 0.494 238 A N 0.736 123.560 122.820 0.007 0.000 2.612 238 A HA 0.767 5.086 4.320 -0.002 0.000 0.293 238 A C -2.780 174.392 177.584 -0.686 0.000 1.075 238 A CA -1.100 50.601 52.037 -0.560 0.000 0.680 238 A CB 0.627 19.418 19.000 -0.349 0.000 1.279 238 A HN 0.428 nan 8.150 nan 0.000 0.411 239 P HA -0.174 nan 4.420 nan 0.000 0.217 239 P C 0.652 177.903 177.300 -0.081 0.000 1.148 239 P CA 1.838 64.719 63.100 -0.366 0.000 0.834 239 P CB 0.204 31.719 31.700 -0.309 0.000 0.783 240 E N -1.212 118.876 120.200 -0.186 0.000 2.418 240 E HA -0.086 4.263 4.350 -0.002 0.000 0.197 240 E C 1.394 177.893 176.600 -0.168 0.000 1.026 240 E CA 0.495 56.822 56.400 -0.123 0.000 0.862 240 E CB -0.883 28.744 29.700 -0.123 0.000 0.799 240 E HN 0.320 nan 8.360 nan 0.000 0.518 241 N N -0.016 118.477 118.700 -0.344 0.000 2.512 241 N HA -0.056 4.682 4.740 -0.002 0.000 0.183 241 N C -0.252 174.802 175.510 -0.761 0.000 1.073 241 N CA 0.702 53.370 53.050 -0.637 0.000 0.911 241 N CB 0.164 38.069 38.487 -0.969 0.000 0.964 241 N HN 0.202 nan 8.380 nan 0.000 0.447 242 F N -0.356 119.657 119.950 0.105 0.000 2.818 242 F HA 0.249 4.775 4.527 -0.002 0.000 0.369 242 F C 1.392 177.273 175.800 0.135 0.000 1.327 242 F CA -0.769 57.316 58.000 0.142 0.000 1.211 242 F CB -0.255 38.845 39.000 0.167 0.000 1.036 242 F HN -0.135 nan 8.300 nan 0.000 0.510 243 S N -1.768 114.063 115.700 0.218 0.000 2.440 243 S HA -0.215 4.254 4.470 -0.002 0.000 0.238 243 S C 1.629 176.332 174.600 0.172 0.000 1.010 243 S CA 1.328 59.624 58.200 0.160 0.000 0.972 243 S CB -0.625 62.639 63.200 0.108 0.000 0.774 243 S HN 0.541 nan 8.310 nan 0.000 0.501 244 H N 0.640 119.805 119.070 0.158 0.000 2.502 244 H HA 0.254 4.809 4.556 -0.002 0.000 0.283 244 H C 0.329 175.694 175.328 0.062 0.000 1.015 244 H CA 0.339 56.459 56.048 0.120 0.000 1.298 244 H CB 0.021 29.860 29.762 0.129 0.000 1.411 244 H HN 0.359 nan 8.280 nan 0.000 0.556 245 L N 3.405 124.730 121.223 0.169 0.000 2.451 245 L HA 0.018 4.357 4.340 -0.002 0.000 0.272 245 L C 0.259 177.157 176.870 0.046 0.000 1.258 245 L CA 0.045 54.930 54.840 0.074 0.000 1.132 245 L CB -0.382 41.707 42.059 0.050 0.000 1.361 245 L HN 0.187 nan 8.230 nan 0.000 0.438 246 T N -2.805 111.781 114.554 0.054 0.000 2.916 246 T HA 0.316 4.665 4.350 -0.002 0.000 0.305 246 T C 1.138 175.899 174.700 0.102 0.000 1.119 246 T CA -0.865 61.267 62.100 0.052 0.000 1.008 246 T CB 1.777 70.669 68.868 0.040 0.000 1.129 246 T HN -0.054 nan 8.240 nan 0.000 0.480 247 V N 1.056 121.032 119.914 0.104 0.000 2.317 247 V HA -0.213 3.905 4.120 -0.002 0.000 0.251 247 V C 2.608 178.798 176.094 0.160 0.000 1.065 247 V CA 2.234 64.642 62.300 0.181 0.000 1.049 247 V CB -1.231 30.665 31.823 0.122 0.000 0.651 247 V HN 0.856 nan 8.190 nan 0.000 0.450 248 M N 1.222 120.878 119.600 0.093 0.000 2.132 248 M HA -0.063 4.415 4.480 -0.002 0.000 0.263 248 M C 1.829 178.170 176.300 0.069 0.000 1.065 248 M CA 1.693 57.029 55.300 0.061 0.000 1.122 248 M CB -1.282 31.343 32.600 0.042 0.000 1.365 248 M HN 0.411 nan 8.290 nan 0.000 0.411 249 N N -0.559 118.196 118.700 0.092 0.000 2.120 249 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 249 N C 1.453 177.059 175.510 0.160 0.000 1.024 249 N CA 1.485 54.602 53.050 0.113 0.000 0.852 249 N CB -0.638 37.916 38.487 0.111 0.000 1.003 249 N HN 0.379 nan 8.380 nan 0.000 0.424 250 F N 1.898 121.858 119.950 0.015 0.000 2.069 250 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 250 F C 1.849 177.657 175.800 0.014 0.000 1.113 250 F CA 1.219 59.221 58.000 0.003 0.000 1.214 250 F CB -0.569 38.420 39.000 -0.017 0.000 0.978 250 F HN -0.068 nan 8.300 nan 0.000 0.474 251 I N 0.755 121.151 120.570 -0.288 0.000 2.127 251 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 251 I C 2.513 178.534 176.117 -0.160 0.000 1.075 251 I CA 2.313 63.400 61.300 -0.356 0.000 1.334 251 I CB -2.039 35.855 38.000 -0.177 0.000 1.040 251 I HN 0.387 nan 8.210 nan 0.000 0.405 252 T N -2.591 111.941 114.554 -0.037 0.000 2.976 252 T HA -0.008 4.341 4.350 -0.002 0.000 0.257 252 T C 1.347 176.079 174.700 0.053 0.000 1.051 252 T CA 0.669 62.789 62.100 0.033 0.000 1.141 252 T CB -0.117 68.794 68.868 0.073 0.000 0.881 252 T HN 0.133 nan 8.240 nan 0.000 0.461 253 D N 0.656 121.093 120.400 0.061 0.000 2.350 253 D HA 0.168 4.807 4.640 -0.002 0.000 0.213 253 D C 1.512 177.835 176.300 0.039 0.000 1.031 253 D CA 0.192 54.243 54.000 0.085 0.000 0.861 253 D CB 0.215 41.107 40.800 0.153 0.000 0.926 253 D HN 0.453 nan 8.370 nan 0.000 0.520 254 N N -0.250 118.449 118.700 -0.001 0.000 3.411 254 N HA -0.044 4.695 4.740 -0.002 0.000 0.236 254 N C 1.486 176.938 175.510 -0.096 0.000 1.053 254 N CA -0.265 52.791 53.050 0.010 0.000 1.133 254 N CB -0.167 38.428 38.487 0.180 0.000 1.460 254 N HN -0.110 nan 8.380 nan 0.000 0.724 255 L N 2.481 123.587 121.223 -0.196 0.000 2.012 255 L HA 0.033 4.372 4.340 -0.002 0.000 0.210 255 L C 2.316 179.088 176.870 -0.164 0.000 1.073 255 L CA 1.400 56.099 54.840 -0.234 0.000 0.748 255 L CB -0.781 40.965 42.059 -0.522 0.000 0.891 255 L HN 0.309 nan 8.230 nan 0.000 0.431 256 I N -0.605 119.867 120.570 -0.164 0.000 2.113 256 I HA -0.223 3.946 4.170 -0.002 0.000 0.238 256 I C -0.406 175.589 176.117 -0.203 0.000 1.070 256 I CA 1.409 62.645 61.300 -0.107 0.000 1.332 256 I CB -1.459 36.547 38.000 0.009 0.000 1.044 256 I HN 0.234 nan 8.210 nan 0.000 0.402 257 P HA -0.075 nan 4.420 nan 0.000 0.217 257 P C 1.919 178.993 177.300 -0.376 0.000 1.151 257 P CA 1.082 63.680 63.100 -0.836 0.000 0.828 257 P CB 0.079 31.011 31.700 -1.280 0.000 0.788 258 V N -0.645 119.120 119.914 -0.248 0.000 2.488 258 V HA -0.168 3.950 4.120 -0.002 0.000 0.246 258 V C 2.312 178.345 176.094 -0.102 0.000 1.046 258 V CA 2.279 64.496 62.300 -0.139 0.000 1.053 258 V CB -1.661 30.128 31.823 -0.057 0.000 0.679 258 V HN 0.161 nan 8.190 nan 0.000 0.458 259 T N 0.230 114.725 114.554 -0.099 0.000 2.746 259 T HA -0.125 4.223 4.350 -0.002 0.000 0.267 259 T C 1.840 176.516 174.700 -0.040 0.000 1.039 259 T CA 1.677 63.727 62.100 -0.082 0.000 1.142 259 T CB -0.247 68.534 68.868 -0.145 0.000 0.866 259 T HN 0.302 nan 8.240 nan 0.000 0.444 260 I N 1.011 121.552 120.570 -0.049 0.000 2.226 260 I HA -0.104 4.065 4.170 -0.002 0.000 0.245 260 I C 2.776 178.887 176.117 -0.010 0.000 1.100 260 I CA 1.240 62.540 61.300 0.000 0.000 1.374 260 I CB -0.501 37.530 38.000 0.051 0.000 1.057 260 I HN 0.312 nan 8.210 nan 0.000 0.413 261 G N 0.195 108.964 108.800 -0.051 0.000 2.418 261 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.217 261 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.217 261 G C 1.379 176.241 174.900 -0.064 0.000 1.158 261 G CA 1.044 46.107 45.100 -0.062 0.000 0.771 261 G HN 0.423 nan 8.290 nan 0.000 0.545 262 N N 0.080 118.741 118.700 -0.065 0.000 2.061 262 N HA -0.103 4.636 4.740 -0.002 0.000 0.193 262 N C 2.189 177.664 175.510 -0.059 0.000 1.030 262 N CA 1.070 54.075 53.050 -0.076 0.000 0.856 262 N CB -0.168 38.284 38.487 -0.059 0.000 1.023 262 N HN 0.294 nan 8.380 nan 0.000 0.424 263 I N 1.066 121.631 120.570 -0.008 0.000 2.179 263 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 263 I C 2.036 178.143 176.117 -0.016 0.000 1.088 263 I CA 1.062 62.364 61.300 0.003 0.000 1.357 263 I CB -0.199 37.851 38.000 0.083 0.000 1.051 263 I HN 0.164 nan 8.210 nan 0.000 0.409 264 I N 0.568 121.125 120.570 -0.022 0.000 2.264 264 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 264 I C 2.540 178.624 176.117 -0.055 0.000 1.111 264 I CA 1.688 62.966 61.300 -0.037 0.000 1.382 264 I CB -0.827 37.157 38.000 -0.027 0.000 1.060 264 I HN 0.301 nan 8.210 nan 0.000 0.418 265 G N 0.044 108.806 108.800 -0.065 0.000 2.443 265 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.219 265 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.219 265 G C 1.635 176.488 174.900 -0.078 0.000 1.131 265 G CA 0.753 45.807 45.100 -0.077 0.000 0.775 265 G HN 0.510 nan 8.290 nan 0.000 0.547 266 G N 0.650 109.401 108.800 -0.081 0.000 2.411 266 G HA2 0.172 4.131 3.960 -0.002 0.000 0.213 266 G HA3 0.172 4.131 3.960 -0.002 0.000 0.213 266 G C 1.760 176.608 174.900 -0.087 0.000 1.166 266 G CA 1.109 46.161 45.100 -0.080 0.000 0.802 266 G HN 0.469 nan 8.290 nan 0.000 0.533 267 G N 1.317 110.063 108.800 -0.090 0.000 2.469 267 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.219 267 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.219 267 G C 1.775 176.601 174.900 -0.122 0.000 1.150 267 G CA 0.964 45.980 45.100 -0.141 0.000 0.763 267 G HN 0.421 nan 8.290 nan 0.000 0.561 268 L N -0.340 120.834 121.223 -0.080 0.000 2.109 268 L HA 0.089 4.428 4.340 -0.002 0.000 0.207 268 L C 2.870 179.708 176.870 -0.053 0.000 1.086 268 L CA 0.282 55.091 54.840 -0.051 0.000 0.760 268 L CB -0.459 41.577 42.059 -0.039 0.000 0.910 268 L HN 0.155 nan 8.230 nan 0.000 0.437 269 L N -0.496 120.680 121.223 -0.078 0.000 2.046 269 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 269 L C 2.550 179.351 176.870 -0.116 0.000 1.077 269 L CA 0.951 55.727 54.840 -0.106 0.000 0.747 269 L CB -0.275 41.710 42.059 -0.124 0.000 0.896 269 L HN 0.083 nan 8.230 nan 0.000 0.432 270 V N -0.207 119.642 119.914 -0.109 0.000 2.307 270 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 270 V C 2.623 178.704 176.094 -0.021 0.000 1.045 270 V CA 1.924 64.168 62.300 -0.093 0.000 1.024 270 V CB -1.274 30.454 31.823 -0.158 0.000 0.651 270 V HN 0.575 nan 8.190 nan 0.000 0.449 271 G N -0.081 108.701 108.800 -0.031 0.000 2.440 271 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 271 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 271 G C 1.592 176.575 174.900 0.139 0.000 1.154 271 G CA 1.322 46.453 45.100 0.052 0.000 0.767 271 G HN 0.441 nan 8.290 nan 0.000 0.552 272 L N 0.628 121.903 121.223 0.088 0.000 2.072 272 L HA 0.074 4.413 4.340 -0.002 0.000 0.205 272 L C 2.920 179.829 176.870 0.065 0.000 1.079 272 L CA 2.433 57.334 54.840 0.101 0.000 0.752 272 L CB -0.985 41.092 42.059 0.030 0.000 0.906 272 L HN 0.166 nan 8.230 nan 0.000 0.436 273 T N -1.049 113.494 114.554 -0.019 0.000 2.635 273 T HA -0.310 4.039 4.350 -0.002 0.000 0.267 273 T C 1.632 176.364 174.700 0.053 0.000 1.040 273 T CA 2.248 64.315 62.100 -0.056 0.000 1.156 273 T CB -0.628 68.156 68.868 -0.140 0.000 0.863 273 T HN 0.526 nan 8.240 nan 0.000 0.430 274 Y N 0.018 120.301 120.300 -0.028 0.000 2.053 274 Y HA -0.227 4.322 4.550 -0.002 0.000 0.277 274 Y C 2.235 178.145 175.900 0.016 0.000 1.159 274 Y CA 1.282 59.344 58.100 -0.064 0.000 1.125 274 Y CB -0.741 37.607 38.460 -0.186 0.000 0.969 274 Y HN 0.337 nan 8.280 nan 0.000 0.492 275 W N -0.725 120.520 121.300 -0.092 0.000 2.355 275 W HA -0.216 4.443 4.660 -0.002 0.000 0.309 275 W C 2.560 179.048 176.519 -0.051 0.000 1.206 275 W CA 1.332 58.599 57.345 -0.130 0.000 1.284 275 W CB -0.672 28.799 29.460 0.019 0.000 1.145 275 W HN -0.113 nan 8.180 nan 0.000 0.502 276 V N 0.627 120.677 119.914 0.227 0.000 2.255 276 V HA -0.336 3.783 4.120 -0.002 0.000 0.247 276 V C 1.819 177.962 176.094 0.082 0.000 1.051 276 V CA 1.892 64.266 62.300 0.123 0.000 1.018 276 V CB -0.706 31.161 31.823 0.074 0.000 0.641 276 V HN 0.179 nan 8.190 nan 0.000 0.445 277 I N -1.451 119.156 120.570 0.062 0.000 2.439 277 I HA -0.210 3.959 4.170 -0.002 0.000 0.251 277 I C 2.274 178.414 176.117 0.038 0.000 1.139 277 I CA 1.453 62.783 61.300 0.051 0.000 1.438 277 I CB -0.197 37.839 38.000 0.061 0.000 1.085 277 I HN 0.487 nan 8.210 nan 0.000 0.427 278 Y N 1.399 121.615 120.300 -0.140 0.000 2.220 278 Y HA -0.141 4.407 4.550 -0.002 0.000 0.291 278 Y C 2.143 178.009 175.900 -0.058 0.000 1.129 278 Y CA 1.426 59.414 58.100 -0.188 0.000 1.161 278 Y CB -0.210 37.905 38.460 -0.576 0.000 0.997 278 Y HN -0.013 nan 8.280 nan 0.000 0.522 279 L N 0.903 122.104 121.223 -0.038 0.000 2.261 279 L HA -0.164 4.174 4.340 -0.002 0.000 0.216 279 L C 2.266 179.033 176.870 -0.172 0.000 1.114 279 L CA 0.818 55.583 54.840 -0.125 0.000 0.777 279 L CB -1.282 40.808 42.059 0.051 0.000 0.910 279 L HN 0.280 nan 8.230 nan 0.000 0.440 280 R N 0.000 120.429 120.500 -0.118 0.000 2.786 280 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 280 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 280 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535