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 3fb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLELRVLEES DLSSHLELLG HLTEAPPLSG VELANIADMR RRAGIVTKVF DATA SEQUENCE CHQPTGRIVG SASLMIQPKF TRGGRAVGHI EDVVVDPSYR GAGLGKALIM DATA SEQUENCE DLCEISRSKG CYKVILDSSE KSLPFYEKLG FRAHERQMRL DL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.419 176.300 0.198 0.000 2.045 2 D CA 0.000 54.099 54.000 0.165 0.000 0.868 2 D CB 0.000 40.911 40.800 0.186 0.000 0.688 3 L N 0.541 121.867 121.223 0.172 0.000 2.342 3 L HA 0.771 5.108 4.340 -0.004 0.000 0.271 3 L C -0.405 176.613 176.870 0.246 0.000 1.008 3 L CA -0.845 54.127 54.840 0.220 0.000 0.818 3 L CB 2.362 44.544 42.059 0.205 0.000 1.296 3 L HN 0.276 nan 8.230 nan 0.000 0.427 4 E N 2.323 122.650 120.200 0.212 0.000 2.216 4 E HA 0.313 4.661 4.350 -0.004 0.000 0.260 4 E C -1.574 174.952 176.600 -0.123 0.000 0.880 4 E CA -0.933 55.507 56.400 0.067 0.000 0.765 4 E CB 2.077 31.790 29.700 0.021 0.000 1.174 4 E HN 0.394 nan 8.360 nan 0.000 0.417 5 L N 5.670 126.668 121.223 -0.374 0.000 2.360 5 L HA 0.373 4.711 4.340 -0.004 0.000 0.276 5 L C -0.606 176.084 176.870 -0.300 0.000 1.121 5 L CA 0.636 55.089 54.840 -0.645 0.000 0.845 5 L CB -0.056 41.560 42.059 -0.738 0.000 1.143 5 L HN 0.705 nan 8.230 nan 0.000 0.452 6 R N 2.873 123.222 120.500 -0.252 0.000 2.728 6 R HA 0.594 4.932 4.340 -0.004 0.000 0.274 6 R C -1.088 175.133 176.300 -0.131 0.000 1.032 6 R CA -0.779 55.232 56.100 -0.149 0.000 0.866 6 R CB 0.629 30.866 30.300 -0.105 0.000 1.263 6 R HN 0.383 nan 8.270 nan 0.000 0.475 7 V N 0.604 120.459 119.914 -0.098 0.000 2.763 7 V HA 0.251 4.369 4.120 -0.004 0.000 0.306 7 V C 0.432 176.465 176.094 -0.101 0.000 1.059 7 V CA -0.650 61.596 62.300 -0.091 0.000 1.138 7 V CB 0.599 32.381 31.823 -0.067 0.000 0.940 7 V HN 0.710 nan 8.190 nan 0.000 0.489 8 L N 5.262 126.409 121.223 -0.128 0.000 2.559 8 L HA 0.248 4.586 4.340 -0.004 0.000 0.282 8 L C 0.448 177.255 176.870 -0.106 0.000 1.232 8 L CA 0.974 55.718 54.840 -0.159 0.000 0.885 8 L CB -0.199 41.712 42.059 -0.248 0.000 1.131 8 L HN 0.956 nan 8.230 nan 0.000 0.498 9 E N 3.503 123.650 120.200 -0.089 0.000 2.320 9 E HA 0.203 4.550 4.350 -0.004 0.000 0.264 9 E C 0.072 176.645 176.600 -0.044 0.000 0.923 9 E CA -0.781 55.585 56.400 -0.056 0.000 0.796 9 E CB 1.094 30.768 29.700 -0.043 0.000 1.262 9 E HN 0.611 nan 8.360 nan 0.000 0.428 10 E N 0.677 120.860 120.200 -0.028 0.000 2.147 10 E HA -0.212 4.135 4.350 -0.004 0.000 0.199 10 E C 1.669 178.265 176.600 -0.007 0.000 1.005 10 E CA 2.092 58.483 56.400 -0.015 0.000 0.810 10 E CB 0.011 29.705 29.700 -0.010 0.000 0.736 10 E HN 0.504 nan 8.360 nan 0.000 0.460 11 S N 0.261 115.955 115.700 -0.010 0.000 2.561 11 S HA -0.051 4.417 4.470 -0.004 0.000 0.225 11 S C 1.050 175.652 174.600 0.003 0.000 0.977 11 S CA 0.501 58.699 58.200 -0.003 0.000 0.926 11 S CB 0.213 63.410 63.200 -0.006 0.000 0.769 11 S HN 0.129 nan 8.310 nan 0.000 0.533 12 D N 1.669 122.067 120.400 -0.003 0.000 2.333 12 D HA 0.192 4.830 4.640 -0.004 0.000 0.208 12 D C 1.808 178.141 176.300 0.056 0.000 0.984 12 D CA 0.205 54.213 54.000 0.013 0.000 0.873 12 D CB -0.194 40.587 40.800 -0.030 0.000 0.935 12 D HN 0.353 nan 8.370 nan 0.000 0.521 13 L N 1.050 122.300 121.223 0.045 0.000 2.013 13 L HA -0.225 4.112 4.340 -0.004 0.000 0.212 13 L C 2.410 179.343 176.870 0.104 0.000 1.073 13 L CA 1.172 56.063 54.840 0.086 0.000 0.753 13 L CB -0.631 41.459 42.059 0.052 0.000 0.890 13 L HN 0.019 nan 8.230 nan 0.000 0.432 14 S N -0.712 115.026 115.700 0.064 0.000 2.359 14 S HA -0.280 4.187 4.470 -0.004 0.000 0.222 14 S C 2.135 176.772 174.600 0.061 0.000 1.038 14 S CA 1.851 60.081 58.200 0.050 0.000 1.051 14 S CB -0.695 62.526 63.200 0.034 0.000 0.944 14 S HN 0.413 nan 8.310 nan 0.000 0.433 15 S N 0.674 116.419 115.700 0.074 0.000 2.368 15 S HA -0.222 4.245 4.470 -0.004 0.000 0.225 15 S C 1.969 176.636 174.600 0.112 0.000 1.030 15 S CA 1.346 59.596 58.200 0.082 0.000 0.999 15 S CB -0.649 62.599 63.200 0.080 0.000 0.844 15 S HN 0.701 nan 8.310 nan 0.000 0.459 16 H N 0.330 119.417 119.070 0.027 0.000 2.321 16 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 16 H C 2.310 177.656 175.328 0.030 0.000 1.087 16 H CA 1.735 57.801 56.048 0.030 0.000 1.319 16 H CB -0.410 29.365 29.762 0.021 0.000 1.379 16 H HN 0.430 nan 8.280 nan 0.000 0.501 17 L N 1.687 122.901 121.223 -0.015 0.000 2.043 17 L HA -0.199 4.138 4.340 -0.004 0.000 0.212 17 L C 2.506 179.325 176.870 -0.085 0.000 1.075 17 L CA 2.360 57.150 54.840 -0.082 0.000 0.752 17 L CB -0.779 41.273 42.059 -0.011 0.000 0.891 17 L HN 0.382 nan 8.230 nan 0.000 0.432 18 E N -0.723 119.458 120.200 -0.033 0.000 2.038 18 E HA -0.292 4.056 4.350 -0.004 0.000 0.195 18 E C 2.214 178.810 176.600 -0.006 0.000 1.000 18 E CA 1.725 58.112 56.400 -0.022 0.000 0.803 18 E CB -0.390 29.321 29.700 0.018 0.000 0.750 18 E HN 0.483 nan 8.360 nan 0.000 0.448 19 L N 0.868 122.114 121.223 0.038 0.000 2.042 19 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 19 L C 2.104 179.030 176.870 0.094 0.000 1.076 19 L CA 1.634 56.552 54.840 0.130 0.000 0.749 19 L CB -0.371 41.737 42.059 0.082 0.000 0.893 19 L HN 0.257 nan 8.230 nan 0.000 0.432 20 L N -0.464 120.705 121.223 -0.090 0.000 2.265 20 L HA -0.098 4.239 4.340 -0.004 0.000 0.215 20 L C 2.492 179.325 176.870 -0.062 0.000 1.117 20 L CA 0.861 55.643 54.840 -0.097 0.000 0.782 20 L CB -1.316 40.620 42.059 -0.205 0.000 0.914 20 L HN 0.490 nan 8.230 nan 0.000 0.441 21 G N -0.938 107.796 108.800 -0.109 0.000 2.499 21 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.221 21 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.221 21 G C 1.317 176.063 174.900 -0.257 0.000 1.109 21 G CA 0.542 45.531 45.100 -0.185 0.000 0.749 21 G HN 0.460 nan 8.290 nan 0.000 0.568 22 H N -0.178 118.874 119.070 -0.032 0.000 2.428 22 H HA 0.116 4.670 4.556 -0.004 0.000 0.296 22 H C 2.582 177.895 175.328 -0.025 0.000 1.062 22 H CA 0.612 56.645 56.048 -0.025 0.000 1.350 22 H CB 0.009 29.758 29.762 -0.021 0.000 1.403 22 H HN 0.301 nan 8.280 nan 0.000 0.533 23 L N -0.339 120.922 121.223 0.063 0.000 2.044 23 L HA -0.039 4.298 4.340 -0.004 0.000 0.205 23 L C 1.150 178.023 176.870 0.005 0.000 1.075 23 L CA 1.097 55.954 54.840 0.028 0.000 0.747 23 L CB 0.148 42.216 42.059 0.015 0.000 0.903 23 L HN 0.181 nan 8.230 nan 0.000 0.435 24 T N -2.255 112.289 114.554 -0.017 0.000 2.661 24 T HA 0.184 4.531 4.350 -0.004 0.000 0.305 24 T C -1.529 173.146 174.700 -0.041 0.000 1.441 24 T CA -0.772 61.314 62.100 -0.023 0.000 0.999 24 T CB 1.212 70.071 68.868 -0.015 0.000 1.650 24 T HN -0.071 nan 8.240 nan 0.000 0.489 25 E N 0.850 121.028 120.200 -0.037 0.000 2.452 25 E HA 0.442 4.790 4.350 -0.004 0.000 0.261 25 E C -0.385 176.188 176.600 -0.045 0.000 0.987 25 E CA 0.566 56.941 56.400 -0.042 0.000 0.926 25 E CB 0.567 30.249 29.700 -0.031 0.000 0.934 25 E HN 0.673 nan 8.360 nan 0.000 0.452 26 A N 4.802 127.590 122.820 -0.053 0.000 3.216 26 A HA 0.325 4.642 4.320 -0.004 0.000 0.321 26 A C -2.319 175.241 177.584 -0.041 0.000 1.042 26 A CA -1.227 50.780 52.037 -0.051 0.000 0.838 26 A CB -0.083 18.876 19.000 -0.069 0.000 1.136 26 A HN 0.411 nan 8.150 nan 0.000 0.483 27 P HA 0.390 nan 4.420 nan 0.000 0.272 27 P C -2.735 174.554 177.300 -0.017 0.000 1.240 27 P CA -0.934 62.153 63.100 -0.023 0.000 0.791 27 P CB 0.065 31.755 31.700 -0.018 0.000 0.978 28 P HA 0.285 nan 4.420 nan 0.000 0.275 28 P C -0.757 176.540 177.300 -0.004 0.000 1.228 28 P CA 0.064 63.159 63.100 -0.008 0.000 0.786 28 P CB 0.758 32.454 31.700 -0.006 0.000 0.927 29 L N 1.207 122.430 121.223 -0.000 0.000 2.354 29 L HA 0.385 4.722 4.340 -0.004 0.000 0.269 29 L C 0.917 177.790 176.870 0.005 0.000 1.005 29 L CA -0.855 53.987 54.840 0.003 0.000 0.819 29 L CB 1.981 44.044 42.059 0.006 0.000 1.311 29 L HN 0.427 nan 8.230 nan 0.000 0.423 30 S N 0.309 116.012 115.700 0.005 0.000 2.603 30 S HA 0.218 4.685 4.470 -0.004 0.000 0.268 30 S C 1.296 175.901 174.600 0.008 0.000 1.317 30 S CA -0.127 58.076 58.200 0.006 0.000 1.012 30 S CB 1.375 64.578 63.200 0.004 0.000 0.926 30 S HN 0.832 nan 8.310 nan 0.000 0.539 31 G N 0.859 109.664 108.800 0.008 0.000 2.606 31 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.221 31 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.221 31 G C 1.216 176.120 174.900 0.007 0.000 1.152 31 G CA 1.292 46.397 45.100 0.008 0.000 0.765 31 G HN 0.699 nan 8.290 nan 0.000 0.595 32 V N 0.835 120.752 119.914 0.005 0.000 2.255 32 V HA -0.235 3.882 4.120 -0.004 0.000 0.247 32 V C 2.685 178.783 176.094 0.005 0.000 1.051 32 V CA 2.560 64.862 62.300 0.004 0.000 1.018 32 V CB -0.786 31.039 31.823 0.003 0.000 0.641 32 V HN 0.529 nan 8.190 nan 0.000 0.445 33 E N -0.262 119.941 120.200 0.006 0.000 2.110 33 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 33 E C 2.116 178.722 176.600 0.011 0.000 0.988 33 E CA 1.059 57.463 56.400 0.007 0.000 0.804 33 E CB -0.211 29.492 29.700 0.006 0.000 0.745 33 E HN 0.295 nan 8.360 nan 0.000 0.458 34 L N 0.612 121.843 121.223 0.014 0.000 2.056 34 L HA -0.057 4.280 4.340 -0.004 0.000 0.207 34 L C 2.249 179.130 176.870 0.019 0.000 1.078 34 L CA 1.777 56.630 54.840 0.021 0.000 0.749 34 L CB -0.995 41.079 42.059 0.025 0.000 0.901 34 L HN 0.064 nan 8.230 nan 0.000 0.433 35 A N -0.878 121.950 122.820 0.012 0.000 1.930 35 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 35 A C 2.201 179.789 177.584 0.005 0.000 1.175 35 A CA 1.658 53.699 52.037 0.007 0.000 0.627 35 A CB -0.630 18.372 19.000 0.004 0.000 0.815 35 A HN 0.510 nan 8.150 nan 0.000 0.443 36 N N 0.275 118.978 118.700 0.006 0.000 2.142 36 N HA -0.078 4.659 4.740 -0.004 0.000 0.186 36 N C 1.610 177.124 175.510 0.006 0.000 1.023 36 N CA 1.454 54.507 53.050 0.004 0.000 0.852 36 N CB -0.315 38.174 38.487 0.004 0.000 0.998 36 N HN 0.521 nan 8.380 nan 0.000 0.424 37 I N 0.907 121.482 120.570 0.010 0.000 2.286 37 I HA -0.233 3.934 4.170 -0.004 0.000 0.248 37 I C 2.238 178.362 176.117 0.013 0.000 1.115 37 I CA 1.049 62.356 61.300 0.012 0.000 1.392 37 I CB -0.169 37.842 38.000 0.018 0.000 1.065 37 I HN 0.102 nan 8.210 nan 0.000 0.418 38 A N 0.160 122.987 122.820 0.012 0.000 1.929 38 A HA -0.256 4.062 4.320 -0.004 0.000 0.216 38 A C 1.994 179.578 177.584 0.000 0.000 1.176 38 A CA 2.022 54.064 52.037 0.007 0.000 0.628 38 A CB -0.556 18.445 19.000 0.003 0.000 0.816 38 A HN 0.456 nan 8.150 nan 0.000 0.444 39 D N -0.299 120.101 120.400 0.000 0.000 2.097 39 D HA -0.158 4.480 4.640 -0.004 0.000 0.197 39 D C 1.945 178.243 176.300 -0.002 0.000 0.984 39 D CA 1.747 55.746 54.000 -0.002 0.000 0.826 39 D CB -0.304 40.495 40.800 -0.002 0.000 0.973 39 D HN 0.434 nan 8.370 nan 0.000 0.460 40 M N -0.405 119.194 119.600 -0.000 0.000 2.108 40 M HA -0.124 4.354 4.480 -0.004 0.000 0.261 40 M C 2.460 178.759 176.300 -0.003 0.000 1.066 40 M CA 1.407 56.706 55.300 -0.001 0.000 1.107 40 M CB -0.162 32.438 32.600 -0.000 0.000 1.356 40 M HN -0.024 nan 8.290 nan 0.000 0.406 41 R N -0.460 120.040 120.500 0.000 0.000 2.092 41 R HA -0.068 4.270 4.340 -0.004 0.000 0.231 41 R C 2.284 178.582 176.300 -0.004 0.000 1.119 41 R CA 1.236 57.336 56.100 -0.000 0.000 0.970 41 R CB -0.173 30.132 30.300 0.007 0.000 0.864 41 R HN 0.306 nan 8.270 nan 0.000 0.440 42 R N 0.310 120.807 120.500 -0.006 0.000 2.070 42 R HA -0.054 4.283 4.340 -0.004 0.000 0.233 42 R C 2.249 178.544 176.300 -0.008 0.000 1.137 42 R CA 1.508 57.603 56.100 -0.008 0.000 0.945 42 R CB -0.171 30.123 30.300 -0.010 0.000 0.845 42 R HN 0.128 nan 8.270 nan 0.000 0.430 43 R N -0.047 120.449 120.500 -0.007 0.000 2.185 43 R HA -0.154 4.184 4.340 -0.004 0.000 0.247 43 R C 1.844 178.138 176.300 -0.011 0.000 1.159 43 R CA 1.419 57.514 56.100 -0.008 0.000 0.988 43 R CB -0.300 29.997 30.300 -0.006 0.000 0.871 43 R HN 0.234 nan 8.270 nan 0.000 0.458 44 A N 0.042 122.856 122.820 -0.011 0.000 2.275 44 A HA 0.268 4.585 4.320 -0.004 0.000 0.212 44 A C 1.215 178.790 177.584 -0.016 0.000 1.201 44 A CA 0.562 52.589 52.037 -0.016 0.000 0.843 44 A CB 0.185 19.174 19.000 -0.018 0.000 0.873 44 A HN 0.409 nan 8.150 nan 0.000 0.492 45 G N -0.321 108.473 108.800 -0.011 0.000 2.212 45 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.255 45 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.255 45 G C -0.143 174.757 174.900 0.000 0.000 1.062 45 G CA 0.278 45.374 45.100 -0.007 0.000 0.815 45 G HN 0.478 nan 8.290 nan 0.000 0.497 46 I N 0.146 120.715 120.570 -0.001 0.000 2.377 46 I HA 0.499 4.667 4.170 -0.004 0.000 0.293 46 I C 0.376 176.492 176.117 -0.001 0.000 0.987 46 I CA -1.248 60.055 61.300 0.004 0.000 1.185 46 I CB 1.932 39.935 38.000 0.005 0.000 1.341 46 I HN -0.071 nan 8.210 nan 0.000 0.455 47 V N 4.157 124.072 119.914 0.002 0.000 2.459 47 V HA 0.427 4.544 4.120 -0.004 0.000 0.295 47 V C 0.005 176.094 176.094 -0.007 0.000 1.029 47 V CA -0.516 61.778 62.300 -0.009 0.000 0.874 47 V CB 1.528 33.346 31.823 -0.009 0.000 0.985 47 V HN 0.711 nan 8.190 nan 0.000 0.438 48 T N 5.058 119.595 114.554 -0.029 0.000 2.770 48 T HA 0.469 4.816 4.350 -0.004 0.000 0.283 48 T C -0.258 174.402 174.700 -0.067 0.000 0.988 48 T CA -0.715 61.363 62.100 -0.037 0.000 0.957 48 T CB 1.040 69.865 68.868 -0.072 0.000 0.930 48 T HN 0.420 nan 8.240 nan 0.000 0.443 49 K N 2.653 123.025 120.400 -0.047 0.000 2.164 49 K HA 0.722 5.040 4.320 -0.004 0.000 0.258 49 K C -0.312 176.240 176.600 -0.079 0.000 0.951 49 K CA -0.748 55.490 56.287 -0.081 0.000 0.844 49 K CB 1.947 34.401 32.500 -0.076 0.000 1.099 49 K HN 0.546 nan 8.250 nan 0.000 0.435 50 V N -0.820 119.014 119.914 -0.133 0.000 2.925 50 V HA 0.602 4.720 4.120 -0.004 0.000 0.311 50 V C -0.887 175.105 176.094 -0.170 0.000 1.104 50 V CA -1.116 61.138 62.300 -0.078 0.000 0.954 50 V CB 1.577 33.357 31.823 -0.072 0.000 1.022 50 V HN 0.492 nan 8.190 nan 0.000 0.427 51 F N 2.960 122.896 119.950 -0.023 0.000 2.411 51 F HA 0.641 5.169 4.527 0.003 0.000 0.355 51 F C 0.491 176.256 175.800 -0.058 0.000 1.117 51 F CA -0.079 57.892 58.000 -0.048 0.000 1.139 51 F CB 1.197 40.146 39.000 -0.085 0.000 1.120 51 F HN 0.844 nan 8.300 nan 0.000 0.493 52 C N 6.180 125.555 119.300 0.124 0.000 2.298 52 C HA 0.290 4.747 4.460 -0.004 0.000 0.323 52 C C 0.103 175.164 174.990 0.118 0.000 1.284 52 C CA -0.668 58.399 59.018 0.081 0.000 1.577 52 C CB -0.468 27.288 27.740 0.025 0.000 2.249 52 C HN 0.880 nan 8.230 nan 0.000 0.497 53 H N 5.420 124.480 119.070 -0.016 0.000 3.157 53 H HA 0.089 4.641 4.556 -0.006 0.000 0.260 53 H C 1.041 176.381 175.328 0.020 0.000 1.232 53 H CA 0.247 56.291 56.048 -0.007 0.000 1.488 53 H CB 0.692 30.432 29.762 -0.036 0.000 1.548 53 H HN 0.870 nan 8.280 nan 0.000 0.487 54 Q N 3.873 123.641 119.800 -0.054 0.000 2.118 54 Q HA -0.197 4.140 4.340 -0.004 0.000 0.211 54 Q C -0.601 175.287 176.000 -0.187 0.000 0.998 54 Q CA 2.353 58.100 55.803 -0.094 0.000 0.872 54 Q CB -0.730 27.995 28.738 -0.021 0.000 0.925 54 Q HN 0.668 nan 8.270 nan 0.000 0.414 55 P HA -0.149 nan 4.420 nan 0.000 0.215 55 P C 1.392 178.548 177.300 -0.240 0.000 1.157 55 P CA 1.930 64.885 63.100 -0.241 0.000 0.863 55 P CB -0.192 31.387 31.700 -0.202 0.000 0.787 56 T N -5.660 108.646 114.554 -0.415 0.000 3.051 56 T HA 0.290 4.637 4.350 -0.004 0.000 0.255 56 T C 1.642 176.281 174.700 -0.103 0.000 1.085 56 T CA 0.728 62.719 62.100 -0.183 0.000 1.109 56 T CB -0.718 68.117 68.868 -0.054 0.000 0.921 56 T HN 0.243 nan 8.240 nan 0.000 0.488 57 G N 1.667 110.388 108.800 -0.133 0.000 2.159 57 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.256 57 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.256 57 G C 0.170 175.074 174.900 0.007 0.000 0.977 57 G CA -0.015 45.056 45.100 -0.048 0.000 0.652 57 G HN 0.689 nan 8.290 nan 0.000 0.531 58 R N 0.360 120.885 120.500 0.042 0.000 2.421 58 R HA 0.266 4.604 4.340 -0.004 0.000 0.305 58 R C 0.762 177.108 176.300 0.077 0.000 1.039 58 R CA -0.452 55.701 56.100 0.090 0.000 1.003 58 R CB 0.247 30.638 30.300 0.151 0.000 0.959 58 R HN 0.166 nan 8.270 nan 0.000 0.427 59 I N 5.774 126.390 120.570 0.076 0.000 2.505 59 I HA -0.057 4.110 4.170 -0.004 0.000 0.287 59 I C 1.377 177.527 176.117 0.054 0.000 1.104 59 I CA 0.462 61.812 61.300 0.084 0.000 1.387 59 I CB 0.818 38.904 38.000 0.143 0.000 1.404 59 I HN 0.518 nan 8.210 nan 0.000 0.528 60 V N 3.226 123.134 119.914 -0.009 0.000 3.477 60 V HA 0.644 4.762 4.120 -0.004 0.000 0.297 60 V C 0.577 176.633 176.094 -0.063 0.000 1.433 60 V CA 0.167 62.384 62.300 -0.138 0.000 1.052 60 V CB 0.372 31.830 31.823 -0.609 0.000 0.895 60 V HN 0.756 nan 8.190 nan 0.000 0.438 61 G N -0.726 108.123 108.800 0.082 0.000 2.759 61 G HA2 0.578 4.536 3.960 -0.004 0.000 0.297 61 G HA3 0.578 4.536 3.960 -0.004 0.000 0.297 61 G C -1.529 173.490 174.900 0.199 0.000 1.434 61 G CA 0.085 45.286 45.100 0.168 0.000 0.980 61 G HN 0.414 nan 8.290 nan 0.000 0.531 62 S N -0.694 115.114 115.700 0.179 0.000 2.533 62 S HA 0.905 5.372 4.470 -0.004 0.000 0.271 62 S C -0.790 173.901 174.600 0.150 0.000 1.143 62 S CA 0.249 58.559 58.200 0.184 0.000 0.891 62 S CB 1.568 64.955 63.200 0.313 0.000 1.105 62 S HN 2.193 nan 8.310 nan 0.000 0.468 63 A N 2.455 125.348 122.820 0.122 0.000 2.547 63 A HA 0.795 5.113 4.320 -0.004 0.000 0.297 63 A C -0.916 176.717 177.584 0.081 0.000 1.056 63 A CA -0.601 51.502 52.037 0.108 0.000 0.688 63 A CB 1.788 20.858 19.000 0.117 0.000 1.282 63 A HN 0.713 nan 8.150 nan 0.000 0.400 64 S N 0.425 116.171 115.700 0.078 0.000 2.501 64 S HA 0.699 5.166 4.470 -0.004 0.000 0.301 64 S C -0.952 173.682 174.600 0.057 0.000 1.096 64 S CA -0.441 57.794 58.200 0.058 0.000 1.063 64 S CB 1.419 64.656 63.200 0.061 0.000 1.042 64 S HN 0.895 nan 8.310 nan 0.000 0.494 65 L N 3.404 124.655 121.223 0.047 0.000 2.325 65 L HA 0.607 4.944 4.340 -0.004 0.000 0.281 65 L C -0.692 176.210 176.870 0.052 0.000 1.004 65 L CA -0.360 54.513 54.840 0.055 0.000 0.823 65 L CB 1.338 43.423 42.059 0.044 0.000 1.236 65 L HN 0.774 nan 8.230 nan 0.000 0.415 66 M N 6.024 125.671 119.600 0.078 0.000 2.180 66 M HA 0.515 4.993 4.480 -0.004 0.000 0.350 66 M C -1.406 174.979 176.300 0.142 0.000 1.125 66 M CA -0.292 55.051 55.300 0.072 0.000 1.031 66 M CB 0.777 33.387 32.600 0.017 0.000 1.623 66 M HN 0.560 nan 8.290 nan 0.000 0.451 67 I N 5.812 126.429 120.570 0.079 0.000 2.378 67 I HA 0.358 4.526 4.170 -0.004 0.000 0.291 67 I C -0.608 175.540 176.117 0.051 0.000 0.992 67 I CA -0.725 60.617 61.300 0.070 0.000 1.154 67 I CB 1.737 39.749 38.000 0.020 0.000 1.315 67 I HN 0.606 nan 8.210 nan 0.000 0.448 68 Q N 8.786 128.626 119.800 0.067 0.000 2.315 68 Q HA 0.550 4.887 4.340 -0.004 0.000 0.273 68 Q C -3.075 172.923 176.000 -0.003 0.000 1.053 68 Q CA -2.234 53.579 55.803 0.018 0.000 0.817 68 Q CB 2.347 31.087 28.738 0.003 0.000 1.326 68 Q HN 0.232 nan 8.270 nan 0.000 0.423 69 P HA 0.240 nan 4.420 nan 0.000 0.271 69 P C -0.795 176.424 177.300 -0.136 0.000 1.216 69 P CA -0.009 63.041 63.100 -0.082 0.000 0.776 69 P CB 1.133 32.759 31.700 -0.122 0.000 0.881 70 K N 1.404 121.750 120.400 -0.090 0.000 2.211 70 K HA 0.379 4.696 4.320 -0.004 0.000 0.237 70 K C 0.793 177.299 176.600 -0.156 0.000 1.002 70 K CA -0.655 55.566 56.287 -0.108 0.000 0.885 70 K CB 0.845 33.377 32.500 0.053 0.000 1.136 70 K HN 0.251 nan 8.250 nan 0.000 0.448 71 F N 0.637 120.614 119.950 0.046 0.000 2.558 71 F HA -0.080 4.445 4.527 -0.002 0.000 0.298 71 F C 1.569 177.384 175.800 0.025 0.000 1.119 71 F CA 0.131 58.149 58.000 0.031 0.000 1.451 71 F CB 0.150 39.163 39.000 0.022 0.000 1.091 71 F HN 0.512 nan 8.300 nan 0.000 0.563 72 T N -2.222 112.441 114.554 0.182 0.000 2.824 72 T HA 0.288 4.636 4.350 -0.004 0.000 0.277 72 T C 0.713 175.441 174.700 0.047 0.000 0.975 72 T CA -0.785 61.377 62.100 0.104 0.000 0.966 72 T CB 1.022 69.944 68.868 0.091 0.000 1.054 72 T HN 0.104 nan 8.240 nan 0.000 0.533 73 R N -0.033 120.449 120.500 -0.030 0.000 3.627 73 R HA -0.192 4.145 4.340 -0.004 0.000 0.281 73 R C 1.184 177.451 176.300 -0.054 0.000 1.140 73 R CA 0.937 56.966 56.100 -0.119 0.000 0.761 73 R CB -2.635 27.474 30.300 -0.318 0.000 1.181 73 R HN 1.915 nan 8.270 nan 0.000 0.472 74 G N -1.733 107.064 108.800 -0.004 0.000 2.147 74 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.244 74 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.244 74 G C 0.941 175.859 174.900 0.030 0.000 1.005 74 G CA 1.060 46.167 45.100 0.012 0.000 0.713 74 G HN 1.544 nan 8.290 nan 0.000 0.515 75 G N -1.692 107.135 108.800 0.046 0.000 2.157 75 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.248 75 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.248 75 G C 0.478 175.402 174.900 0.040 0.000 0.979 75 G CA 0.765 45.886 45.100 0.035 0.000 0.650 75 G HN 0.864 nan 8.290 nan 0.000 0.529 76 R N 0.617 121.163 120.500 0.078 0.000 2.543 76 R HA 0.551 4.889 4.340 -0.004 0.000 0.277 76 R C 0.865 177.271 176.300 0.177 0.000 1.074 76 R CA 0.561 56.742 56.100 0.135 0.000 1.076 76 R CB 0.872 31.285 30.300 0.188 0.000 0.993 76 R HN 0.552 nan 8.270 nan 0.000 0.459 77 A N 2.621 125.498 122.820 0.094 0.000 2.304 77 A HA 0.423 4.741 4.320 -0.004 0.000 0.271 77 A C -0.270 177.239 177.584 -0.125 0.000 1.091 77 A CA -0.487 51.555 52.037 0.008 0.000 0.812 77 A CB 0.873 19.865 19.000 -0.012 0.000 1.056 77 A HN 0.436 nan 8.150 nan 0.000 0.489 78 V N 0.648 120.452 119.914 -0.184 0.000 2.555 78 V HA 0.654 4.772 4.120 -0.004 0.000 0.302 78 V C 0.747 176.655 176.094 -0.310 0.000 1.038 78 V CA -0.143 61.921 62.300 -0.393 0.000 0.887 78 V CB 1.780 33.335 31.823 -0.447 0.000 0.991 78 V HN 1.182 nan 8.190 nan 0.000 0.434 79 G N 2.261 110.851 108.800 -0.350 0.000 2.356 79 G HA2 0.651 4.609 3.960 -0.004 0.000 0.322 79 G HA3 0.651 4.609 3.960 -0.004 0.000 0.322 79 G C -0.782 173.924 174.900 -0.323 0.000 1.125 79 G CA -0.360 44.623 45.100 -0.195 0.000 0.885 79 G HN 0.768 nan 8.290 nan 0.000 0.467 80 H N 2.144 121.199 119.070 -0.024 0.000 2.658 80 H HA 0.344 4.897 4.556 -0.005 0.000 0.337 80 H C -0.606 174.719 175.328 -0.004 0.000 1.009 80 H CA -0.433 55.605 56.048 -0.016 0.000 1.231 80 H CB 2.269 32.017 29.762 -0.023 0.000 1.508 80 H HN 0.248 nan 8.280 nan 0.000 0.517 81 I N 3.439 124.065 120.570 0.094 0.000 2.392 81 I HA 0.186 4.354 4.170 -0.004 0.000 0.295 81 I C 0.201 176.343 176.117 0.041 0.000 0.985 81 I CA -0.220 61.115 61.300 0.058 0.000 1.221 81 I CB 1.444 39.460 38.000 0.027 0.000 1.366 81 I HN 0.707 nan 8.210 nan 0.000 0.467 82 E N 3.767 123.998 120.200 0.052 0.000 2.454 82 E HA 0.296 4.643 4.350 -0.004 0.000 0.279 82 E C -1.375 175.262 176.600 0.062 0.000 1.029 82 E CA -0.852 55.575 56.400 0.046 0.000 0.831 82 E CB 1.202 30.922 29.700 0.035 0.000 1.405 82 E HN 0.442 nan 8.360 nan 0.000 0.463 83 D N 0.012 120.446 120.400 0.056 0.000 2.697 83 D HA -0.121 4.517 4.640 -0.004 0.000 0.235 83 D C -0.419 175.927 176.300 0.077 0.000 1.167 83 D CA 0.745 54.780 54.000 0.058 0.000 0.656 83 D CB -1.442 39.389 40.800 0.052 0.000 1.025 83 D HN 0.313 nan 8.370 nan 0.000 0.419 84 V N 0.273 120.240 119.914 0.088 0.000 2.439 84 V HA 0.289 4.406 4.120 -0.004 0.000 0.271 84 V C 0.819 176.948 176.094 0.057 0.000 1.040 84 V CA -0.285 62.073 62.300 0.096 0.000 1.002 84 V CB 1.620 33.526 31.823 0.138 0.000 1.000 84 V HN 0.170 nan 8.190 nan 0.000 0.477 85 V N 6.550 126.497 119.914 0.055 0.000 2.733 85 V HA 0.682 4.800 4.120 -0.004 0.000 0.306 85 V C -0.795 175.309 176.094 0.016 0.000 1.084 85 V CA -0.262 62.053 62.300 0.025 0.000 0.905 85 V CB 2.425 34.270 31.823 0.037 0.000 1.010 85 V HN 0.592 nan 8.190 nan 0.000 0.424 86 V N 5.656 125.547 119.914 -0.038 0.000 2.604 86 V HA 0.438 4.555 4.120 -0.004 0.000 0.305 86 V C 0.081 176.113 176.094 -0.104 0.000 1.043 86 V CA -0.730 61.539 62.300 -0.052 0.000 0.888 86 V CB 1.818 33.599 31.823 -0.070 0.000 0.995 86 V HN 0.993 nan 8.190 nan 0.000 0.429 87 D N 5.356 125.708 120.400 -0.079 0.000 2.571 87 D HA -0.005 4.632 4.640 -0.004 0.000 0.231 87 D C -1.578 174.649 176.300 -0.122 0.000 1.133 87 D CA -0.711 53.221 54.000 -0.113 0.000 0.862 87 D CB 1.889 42.730 40.800 0.067 0.000 1.179 87 D HN 0.255 nan 8.370 nan 0.000 0.474 88 P HA -0.095 nan 4.420 nan 0.000 0.220 88 P C 0.962 178.199 177.300 -0.104 0.000 1.144 88 P CA 0.843 63.846 63.100 -0.162 0.000 0.800 88 P CB 0.258 31.864 31.700 -0.157 0.000 0.772 89 S N -2.718 112.938 115.700 -0.072 0.000 2.527 89 S HA 0.007 4.475 4.470 -0.004 0.000 0.222 89 S C 0.831 175.211 174.600 -0.367 0.000 0.985 89 S CA 0.619 58.711 58.200 -0.180 0.000 0.921 89 S CB -0.586 62.509 63.200 -0.175 0.000 0.772 89 S HN 0.290 nan 8.310 nan 0.000 0.529 90 Y N 0.931 121.148 120.300 -0.139 0.000 2.557 90 Y HA 0.343 4.891 4.550 -0.003 0.000 0.247 90 Y C 1.155 176.962 175.900 -0.155 0.000 1.164 90 Y CA -0.518 57.490 58.100 -0.153 0.000 1.218 90 Y CB 0.119 38.476 38.460 -0.172 0.000 1.210 90 Y HN 0.072 nan 8.280 nan 0.000 0.529 91 R N 0.977 121.446 120.500 -0.052 0.000 2.442 91 R HA 0.502 4.839 4.340 -0.004 0.000 0.291 91 R C 1.288 177.529 176.300 -0.097 0.000 1.069 91 R CA 0.314 56.359 56.100 -0.090 0.000 1.022 91 R CB -0.742 29.493 30.300 -0.109 0.000 0.976 91 R HN 0.793 nan 8.270 nan 0.000 0.443 92 G N -0.496 108.248 108.800 -0.095 0.000 2.159 92 G HA2 0.064 4.022 3.960 -0.004 0.000 0.227 92 G HA3 0.064 4.022 3.960 -0.004 0.000 0.227 92 G C 0.839 175.701 174.900 -0.063 0.000 0.986 92 G CA 0.659 45.712 45.100 -0.078 0.000 0.651 92 G HN 1.916 nan 8.290 nan 0.000 0.523 93 A N -0.134 122.649 122.820 -0.063 0.000 2.390 93 A HA 0.652 4.969 4.320 -0.004 0.000 0.232 93 A C 2.286 179.838 177.584 -0.054 0.000 1.233 93 A CA 1.589 53.593 52.037 -0.055 0.000 0.907 93 A CB -0.220 18.756 19.000 -0.041 0.000 0.967 93 A HN 2.331 nan 8.150 nan 0.000 0.512 94 G N -1.169 107.612 108.800 -0.032 0.000 2.159 94 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.256 94 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.256 94 G C 0.686 175.579 174.900 -0.011 0.000 0.977 94 G CA 0.610 45.713 45.100 0.006 0.000 0.652 94 G HN 0.324 nan 8.290 nan 0.000 0.531 95 L N 1.078 122.233 121.223 -0.113 0.000 2.044 95 L HA 0.244 4.582 4.340 -0.004 0.000 0.205 95 L C 3.078 180.005 176.870 0.096 0.000 1.075 95 L CA 2.791 57.506 54.840 -0.208 0.000 0.747 95 L CB -1.268 40.538 42.059 -0.421 0.000 0.903 95 L HN 0.319 nan 8.230 nan 0.000 0.435 96 G N -0.713 108.129 108.800 0.069 0.000 2.514 96 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.217 96 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.217 96 G C 1.743 176.874 174.900 0.386 0.000 1.198 96 G CA 1.084 46.275 45.100 0.152 0.000 0.780 96 G HN 0.328 nan 8.290 nan 0.000 0.565 97 K N 0.613 121.293 120.400 0.468 0.000 2.059 97 K HA -0.157 4.161 4.320 -0.004 0.000 0.212 97 K C 2.833 179.553 176.600 0.201 0.000 1.050 97 K CA 1.580 58.033 56.287 0.277 0.000 0.927 97 K CB -0.406 32.206 32.500 0.187 0.000 0.714 97 K HN 0.245 nan 8.250 nan 0.000 0.447 98 A N 1.316 124.272 122.820 0.228 0.000 1.883 98 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 98 A C 2.203 179.929 177.584 0.237 0.000 1.186 98 A CA 1.508 53.699 52.037 0.257 0.000 0.624 98 A CB -0.643 18.603 19.000 0.410 0.000 0.822 98 A HN 0.329 nan 8.150 nan 0.000 0.444 99 L N -0.377 121.019 121.223 0.287 0.000 1.989 99 L HA -0.215 4.122 4.340 -0.004 0.000 0.211 99 L C 2.479 179.443 176.870 0.157 0.000 1.071 99 L CA 1.065 56.021 54.840 0.193 0.000 0.749 99 L CB -0.589 41.602 42.059 0.220 0.000 0.890 99 L HN 0.312 nan 8.230 nan 0.000 0.431 100 I N -0.980 119.707 120.570 0.196 0.000 2.163 100 I HA -0.311 3.856 4.170 -0.004 0.000 0.243 100 I C 2.567 178.790 176.117 0.177 0.000 1.085 100 I CA 1.674 63.093 61.300 0.199 0.000 1.347 100 I CB -1.008 37.128 38.000 0.227 0.000 1.044 100 I HN 0.291 nan 8.210 nan 0.000 0.408 101 M N 0.663 120.352 119.600 0.147 0.000 2.106 101 M HA -0.248 4.230 4.480 -0.004 0.000 0.259 101 M C 1.948 178.299 176.300 0.086 0.000 1.068 101 M CA 1.774 57.141 55.300 0.111 0.000 1.100 101 M CB -1.021 31.633 32.600 0.091 0.000 1.351 101 M HN 0.257 nan 8.290 nan 0.000 0.404 102 D N -0.736 119.711 120.400 0.078 0.000 2.097 102 D HA -0.092 4.545 4.640 -0.004 0.000 0.197 102 D C 1.991 178.316 176.300 0.040 0.000 0.984 102 D CA 1.101 55.126 54.000 0.042 0.000 0.826 102 D CB 0.003 40.812 40.800 0.016 0.000 0.973 102 D HN 0.351 nan 8.370 nan 0.000 0.460 103 L N -0.111 121.149 121.223 0.061 0.000 2.093 103 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 103 L C 2.614 179.523 176.870 0.064 0.000 1.085 103 L CA 0.689 55.565 54.840 0.060 0.000 0.755 103 L CB -0.505 41.603 42.059 0.081 0.000 0.904 103 L HN 0.298 nan 8.230 nan 0.000 0.435 104 C N -0.248 119.108 119.300 0.093 0.000 2.425 104 C HA -0.149 4.308 4.460 -0.004 0.000 0.277 104 C C 2.738 177.740 174.990 0.021 0.000 1.280 104 C CA 0.665 59.724 59.018 0.068 0.000 1.744 104 C CB -0.577 27.218 27.740 0.091 0.000 1.989 104 C HN 0.491 nan 8.230 nan 0.000 0.491 105 E N 1.145 121.360 120.200 0.025 0.000 2.077 105 E HA -0.116 4.232 4.350 -0.004 0.000 0.193 105 E C 1.825 178.427 176.600 0.004 0.000 0.989 105 E CA 1.243 57.649 56.400 0.010 0.000 0.800 105 E CB -0.385 29.322 29.700 0.012 0.000 0.746 105 E HN 0.607 nan 8.360 nan 0.000 0.452 106 I N -0.035 120.540 120.570 0.007 0.000 2.226 106 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 106 I C 2.283 178.398 176.117 -0.003 0.000 1.100 106 I CA 1.075 62.376 61.300 0.001 0.000 1.374 106 I CB -0.264 37.738 38.000 0.003 0.000 1.057 106 I HN 0.028 nan 8.210 nan 0.000 0.413 107 S N 0.426 116.125 115.700 -0.002 0.000 2.353 107 S HA -0.225 4.242 4.470 -0.004 0.000 0.222 107 S C 2.080 176.666 174.600 -0.024 0.000 1.035 107 S CA 1.420 59.608 58.200 -0.019 0.000 1.025 107 S CB -0.344 62.839 63.200 -0.028 0.000 0.902 107 S HN 0.353 nan 8.310 nan 0.000 0.440 108 R N 1.148 121.636 120.500 -0.020 0.000 2.096 108 R HA -0.110 4.227 4.340 -0.004 0.000 0.240 108 R C 2.760 179.054 176.300 -0.010 0.000 1.139 108 R CA 1.741 57.831 56.100 -0.017 0.000 0.952 108 R CB -0.547 29.743 30.300 -0.016 0.000 0.854 108 R HN 0.567 nan 8.270 nan 0.000 0.436 109 S N 0.290 115.986 115.700 -0.007 0.000 2.474 109 S HA -0.023 4.445 4.470 -0.004 0.000 0.235 109 S C 1.364 175.961 174.600 -0.004 0.000 0.997 109 S CA 0.807 59.004 58.200 -0.005 0.000 0.949 109 S CB 0.160 63.357 63.200 -0.005 0.000 0.766 109 S HN 0.061 nan 8.310 nan 0.000 0.517 110 K N 0.917 121.314 120.400 -0.006 0.000 2.417 110 K HA 0.293 4.611 4.320 -0.004 0.000 0.196 110 K C 1.277 177.877 176.600 0.000 0.000 1.023 110 K CA 0.447 56.732 56.287 -0.004 0.000 1.122 110 K CB -0.466 32.029 32.500 -0.008 0.000 0.850 110 K HN 0.554 nan 8.250 nan 0.000 0.521 111 G N 1.657 110.459 108.800 0.002 0.000 2.198 111 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.260 111 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.260 111 G C 0.450 175.365 174.900 0.026 0.000 1.025 111 G CA 0.256 45.365 45.100 0.015 0.000 0.769 111 G HN 0.318 nan 8.290 nan 0.000 0.507 112 C N -0.327 118.968 119.300 -0.009 0.000 2.665 112 C HA 0.322 4.780 4.460 -0.004 0.000 0.416 112 C C 1.870 176.850 174.990 -0.016 0.000 1.305 112 C CA 0.739 59.724 59.018 -0.055 0.000 1.903 112 C CB -0.582 27.082 27.740 -0.127 0.000 2.704 112 C HN 0.682 nan 8.230 nan 0.000 0.629 113 Y N 0.465 120.731 120.300 -0.056 0.000 2.466 113 Y HA 0.312 4.859 4.550 -0.004 0.000 0.272 113 Y C 0.542 176.394 175.900 -0.079 0.000 1.169 113 Y CA -0.213 57.850 58.100 -0.060 0.000 1.285 113 Y CB -0.396 38.033 38.460 -0.051 0.000 1.078 113 Y HN 0.709 nan 8.280 nan 0.000 0.523 114 K N -0.853 119.286 120.400 -0.435 0.000 2.610 114 K HA 0.615 4.932 4.320 -0.004 0.000 0.278 114 K C -2.196 174.210 176.600 -0.323 0.000 0.964 114 K CA -0.976 55.110 56.287 -0.336 0.000 0.859 114 K CB 1.696 33.998 32.500 -0.329 0.000 1.434 114 K HN -0.133 nan 8.250 nan 0.000 0.410 115 V N 2.888 122.679 119.914 -0.205 0.000 2.409 115 V HA 0.481 4.598 4.120 -0.004 0.000 0.291 115 V C -0.106 176.000 176.094 0.020 0.000 1.020 115 V CA -0.727 61.517 62.300 -0.094 0.000 0.848 115 V CB 1.140 32.987 31.823 0.040 0.000 0.990 115 V HN 0.760 nan 8.190 nan 0.000 0.430 116 I N 4.519 125.051 120.570 -0.064 0.000 2.493 116 I HA 0.921 5.089 4.170 -0.004 0.000 0.298 116 I C -0.869 175.247 176.117 -0.001 0.000 0.998 116 I CA -0.829 60.472 61.300 0.001 0.000 1.137 116 I CB 1.863 39.828 38.000 -0.058 0.000 1.310 116 I HN 0.538 nan 8.210 nan 0.000 0.445 117 L N 1.940 123.123 121.223 -0.066 0.000 2.403 117 L HA 0.731 5.069 4.340 -0.004 0.000 0.253 117 L C -1.386 175.390 176.870 -0.156 0.000 1.045 117 L CA -0.651 54.092 54.840 -0.162 0.000 0.845 117 L CB 1.474 43.296 42.059 -0.396 0.000 1.447 117 L HN 0.399 nan 8.230 nan 0.000 0.411 118 D N 0.706 121.034 120.400 -0.120 0.000 2.192 118 D HA 0.586 5.224 4.640 -0.004 0.000 0.246 118 D C -0.912 175.335 176.300 -0.089 0.000 1.042 118 D CA -0.004 53.951 54.000 -0.076 0.000 0.847 118 D CB 2.084 42.872 40.800 -0.019 0.000 1.186 118 D HN 0.656 nan 8.370 nan 0.000 0.461 119 S N 0.606 116.278 115.700 -0.046 0.000 2.513 119 S HA 0.489 4.957 4.470 -0.004 0.000 0.299 119 S C 0.002 174.651 174.600 0.082 0.000 1.087 119 S CA -0.702 57.534 58.200 0.059 0.000 1.012 119 S CB 0.919 64.186 63.200 0.110 0.000 1.044 119 S HN 0.396 nan 8.310 nan 0.000 0.485 120 S N 3.119 118.880 115.700 0.102 0.000 2.596 120 S HA 0.231 4.698 4.470 -0.004 0.000 0.260 120 S C 0.993 175.639 174.600 0.076 0.000 1.336 120 S CA -0.237 58.004 58.200 0.069 0.000 0.993 120 S CB 0.157 63.388 63.200 0.051 0.000 0.923 120 S HN 0.848 nan 8.310 nan 0.000 0.567 121 E N 1.322 121.553 120.200 0.051 0.000 2.160 121 E HA -0.187 4.160 4.350 -0.004 0.000 0.195 121 E C 2.437 179.065 176.600 0.047 0.000 0.991 121 E CA 1.659 58.087 56.400 0.046 0.000 0.810 121 E CB -0.410 29.308 29.700 0.030 0.000 0.742 121 E HN 0.845 nan 8.360 nan 0.000 0.466 122 K N 0.264 120.685 120.400 0.035 0.000 2.186 122 K HA 0.074 4.392 4.320 -0.004 0.000 0.202 122 K C 1.928 178.541 176.600 0.022 0.000 1.052 122 K CA 0.965 57.262 56.287 0.017 0.000 0.965 122 K CB -0.288 32.206 32.500 -0.011 0.000 0.746 122 K HN -0.067 nan 8.250 nan 0.000 0.457 123 S N 0.809 116.539 115.700 0.050 0.000 2.562 123 S HA 0.163 4.631 4.470 -0.004 0.000 0.221 123 S C 1.780 176.503 174.600 0.206 0.000 0.975 123 S CA 0.192 58.425 58.200 0.054 0.000 0.918 123 S CB -0.360 62.891 63.200 0.085 0.000 0.772 123 S HN 0.426 nan 8.310 nan 0.000 0.531 124 L N 1.727 123.068 121.223 0.196 0.000 1.971 124 L HA -0.132 4.205 4.340 -0.004 0.000 0.215 124 L C -0.712 176.272 176.870 0.189 0.000 1.072 124 L CA 1.662 56.630 54.840 0.212 0.000 0.758 124 L CB -1.662 40.473 42.059 0.128 0.000 0.889 124 L HN 0.195 nan 8.230 nan 0.000 0.433 125 P HA -0.220 nan 4.420 nan 0.000 0.217 125 P C 1.576 178.942 177.300 0.110 0.000 1.150 125 P CA 1.297 64.459 63.100 0.104 0.000 0.832 125 P CB -0.154 31.592 31.700 0.077 0.000 0.787 126 F N -0.557 119.357 119.950 -0.060 0.000 2.120 126 F HA -0.273 4.251 4.527 -0.005 0.000 0.300 126 F C 1.999 177.729 175.800 -0.116 0.000 1.095 126 F CA 1.699 59.614 58.000 -0.143 0.000 1.249 126 F CB -0.895 37.931 39.000 -0.291 0.000 0.995 126 F HN -0.158 nan 8.300 nan 0.000 0.480 127 Y N 1.040 121.315 120.300 -0.041 0.000 2.286 127 Y HA -0.084 4.463 4.550 -0.006 0.000 0.293 127 Y C 2.457 178.377 175.900 0.033 0.000 1.124 127 Y CA 1.499 59.521 58.100 -0.130 0.000 1.178 127 Y CB -0.848 37.568 38.460 -0.074 0.000 1.010 127 Y HN 0.181 nan 8.280 nan 0.000 0.536 128 E N 0.246 120.569 120.200 0.205 0.000 2.153 128 E HA -0.191 4.157 4.350 -0.004 0.000 0.194 128 E C 1.681 178.327 176.600 0.077 0.000 0.988 128 E CA 0.931 57.420 56.400 0.148 0.000 0.811 128 E CB -0.263 29.502 29.700 0.109 0.000 0.746 128 E HN 0.474 nan 8.360 nan 0.000 0.466 129 K N 0.578 120.989 120.400 0.019 0.000 2.519 129 K HA -0.031 4.287 4.320 -0.004 0.000 0.196 129 K C 1.632 178.219 176.600 -0.021 0.000 1.041 129 K CA 0.484 56.761 56.287 -0.017 0.000 0.954 129 K CB 0.067 32.536 32.500 -0.051 0.000 0.774 129 K HN 0.150 nan 8.250 nan 0.000 0.480 130 L N -0.435 120.806 121.223 0.030 0.000 2.640 130 L HA 0.145 4.482 4.340 -0.004 0.000 0.230 130 L C 0.906 177.808 176.870 0.053 0.000 1.123 130 L CA -0.390 54.497 54.840 0.079 0.000 0.900 130 L CB 0.659 42.810 42.059 0.153 0.000 1.146 130 L HN 0.002 nan 8.230 nan 0.000 0.484 131 G N -0.027 108.762 108.800 -0.018 0.000 2.571 131 G HA2 0.406 4.363 3.960 -0.004 0.000 0.327 131 G HA3 0.406 4.363 3.960 -0.004 0.000 0.327 131 G C -0.582 174.310 174.900 -0.014 0.000 1.008 131 G CA -0.317 44.803 45.100 0.034 0.000 1.136 131 G HN -0.106 nan 8.290 nan 0.000 0.444 132 F N 1.658 121.623 119.950 0.024 0.000 2.450 132 F HA 0.479 5.002 4.527 -0.007 0.000 0.339 132 F C 1.099 176.919 175.800 0.033 0.000 1.146 132 F CA -0.070 57.945 58.000 0.025 0.000 1.267 132 F CB 1.136 40.141 39.000 0.009 0.000 1.178 132 F HN 0.093 nan 8.300 nan 0.000 0.585 133 R N 1.423 122.042 120.500 0.198 0.000 2.628 133 R HA 0.544 4.882 4.340 -0.004 0.000 0.288 133 R C -0.887 175.437 176.300 0.039 0.000 0.980 133 R CA -1.194 54.959 56.100 0.088 0.000 0.891 133 R CB 1.674 32.000 30.300 0.044 0.000 1.188 133 R HN 0.700 nan 8.270 nan 0.000 0.450 134 A N 3.099 125.883 122.820 -0.061 0.000 2.546 134 A HA 0.156 4.474 4.320 -0.004 0.000 0.243 134 A C -0.010 177.382 177.584 -0.318 0.000 1.063 134 A CA 0.591 52.573 52.037 -0.091 0.000 0.757 134 A CB 0.006 18.968 19.000 -0.065 0.000 0.991 134 A HN 0.814 nan 8.150 nan 0.000 0.503 135 H N 1.085 120.177 119.070 0.036 0.000 5.287 135 H HA 0.210 4.763 4.556 -0.005 0.000 0.087 135 H C 0.111 175.454 175.328 0.027 0.000 1.311 135 H CA -0.224 55.842 56.048 0.030 0.000 0.349 135 H CB -0.351 29.428 29.762 0.029 0.000 1.660 135 H HN 0.798 nan 8.280 nan 0.000 0.106 136 E N 1.444 121.751 120.200 0.178 0.000 2.605 136 E HA 0.198 4.546 4.350 -0.004 0.000 0.255 136 E C 0.028 176.668 176.600 0.066 0.000 1.369 136 E CA -0.249 56.211 56.400 0.100 0.000 1.017 136 E CB 1.055 30.805 29.700 0.083 0.000 1.086 136 E HN 0.056 nan 8.360 nan 0.000 0.605 137 R N 1.138 121.667 120.500 0.049 0.000 2.387 137 R HA 0.069 4.406 4.340 -0.004 0.000 0.314 137 R C -0.922 175.398 176.300 0.033 0.000 0.958 137 R CA -0.389 55.733 56.100 0.036 0.000 0.846 137 R CB 1.032 31.350 30.300 0.031 0.000 1.147 137 R HN 0.408 nan 8.270 nan 0.000 0.447 138 Q N 4.821 124.637 119.800 0.028 0.000 2.289 138 Q HA 0.141 4.479 4.340 -0.004 0.000 0.273 138 Q C -0.776 175.236 176.000 0.021 0.000 1.029 138 Q CA 0.260 56.077 55.803 0.024 0.000 0.896 138 Q CB 0.574 29.323 28.738 0.019 0.000 1.182 138 Q HN 0.510 nan 8.270 nan 0.000 0.385 139 M N 4.025 123.636 119.600 0.020 0.000 2.336 139 M HA 0.462 4.939 4.480 -0.004 0.000 0.342 139 M C -0.435 175.873 176.300 0.013 0.000 1.128 139 M CA -0.271 55.039 55.300 0.016 0.000 1.016 139 M CB 1.501 34.111 32.600 0.017 0.000 1.665 139 M HN 0.572 nan 8.290 nan 0.000 0.445 140 R N 2.373 122.880 120.500 0.011 0.000 2.621 140 R HA 0.738 5.075 4.340 -0.004 0.000 0.292 140 R C -2.094 174.211 176.300 0.007 0.000 0.969 140 R CA -0.786 55.319 56.100 0.009 0.000 0.887 140 R CB 2.021 32.326 30.300 0.008 0.000 1.180 140 R HN 0.617 nan 8.270 nan 0.000 0.450 141 L N 3.845 125.071 121.223 0.006 0.000 2.349 141 L HA 0.416 4.753 4.340 -0.004 0.000 0.278 141 L C -1.318 175.554 176.870 0.003 0.000 0.996 141 L CA -0.394 54.449 54.840 0.005 0.000 0.825 141 L CB 1.758 43.820 42.059 0.005 0.000 1.243 141 L HN 0.610 nan 8.230 nan 0.000 0.412 142 D N 6.022 126.424 120.400 0.003 0.000 2.308 142 D HA 0.390 5.027 4.640 -0.004 0.000 0.251 142 D C -0.059 176.242 176.300 0.001 0.000 1.127 142 D CA 0.163 54.164 54.000 0.002 0.000 0.876 142 D CB 1.497 42.298 40.800 0.002 0.000 1.176 142 D HN 0.426 nan 8.370 nan 0.000 0.446 143 L N 0.000 121.223 121.223 0.001 0.000 2.949 143 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 143 L CA 0.000 54.840 54.840 0.001 0.000 0.813 143 L CB 0.000 42.059 42.059 0.000 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502