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 1hrm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSYATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.867 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 L N 1.008 122.169 121.223 -0.103 0.000 2.334 2 L HA 0.694 5.036 4.340 0.004 0.000 0.272 2 L C 1.176 177.976 176.870 -0.116 0.000 1.020 2 L CA -0.543 54.102 54.840 -0.326 0.000 0.812 2 L CB 1.957 43.375 42.059 -1.068 0.000 1.264 2 L HN 0.826 nan 8.230 nan 0.000 0.439 3 S N -0.655 114.988 115.700 -0.095 0.000 2.655 3 S HA 0.198 4.671 4.470 0.004 0.000 0.265 3 S C 0.630 175.308 174.600 0.131 0.000 1.240 3 S CA -0.632 57.589 58.200 0.035 0.000 0.986 3 S CB 0.735 63.939 63.200 0.007 0.000 0.985 3 S HN 0.647 nan 8.310 nan 0.000 0.562 4 D N 1.237 121.737 120.400 0.168 0.000 2.117 4 D HA -0.065 4.577 4.640 0.004 0.000 0.197 4 D C 2.084 178.475 176.300 0.152 0.000 0.987 4 D CA 1.555 55.682 54.000 0.211 0.000 0.829 4 D CB -0.759 40.124 40.800 0.138 0.000 0.961 4 D HN 0.785 nan 8.370 nan 0.000 0.460 5 G N 1.092 109.939 108.800 0.078 0.000 2.446 5 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 5 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 5 G C 1.532 176.446 174.900 0.024 0.000 1.168 5 G CA 0.676 45.804 45.100 0.047 0.000 0.771 5 G HN 0.311 nan 8.290 nan 0.000 0.551 6 E N -0.488 119.687 120.200 -0.043 0.000 2.106 6 E HA -0.116 4.237 4.350 0.004 0.000 0.192 6 E C 2.188 178.701 176.600 -0.145 0.000 0.984 6 E CA 0.689 57.007 56.400 -0.136 0.000 0.806 6 E CB -0.194 29.350 29.700 -0.260 0.000 0.750 6 E HN 0.723 nan 8.360 nan 0.000 0.458 7 W N 1.484 122.787 121.300 0.005 0.000 2.363 7 W HA -0.180 4.486 4.660 0.009 0.000 0.296 7 W C 2.574 179.099 176.519 0.009 0.000 1.212 7 W CA 0.994 58.340 57.345 0.000 0.000 1.260 7 W CB -0.097 29.358 29.460 -0.008 0.000 1.131 7 W HN 0.152 nan 8.180 nan 0.000 0.530 8 Q N 0.193 120.131 119.800 0.229 0.000 2.061 8 Q HA -0.282 4.061 4.340 0.004 0.000 0.204 8 Q C 2.278 178.348 176.000 0.117 0.000 0.984 8 Q CA 1.654 57.544 55.803 0.146 0.000 0.846 8 Q CB -0.287 28.512 28.738 0.103 0.000 0.902 8 Q HN 0.298 nan 8.270 nan 0.000 0.421 9 Q N -0.441 119.411 119.800 0.087 0.000 2.084 9 Q HA -0.141 4.201 4.340 0.004 0.000 0.202 9 Q C 2.269 178.333 176.000 0.107 0.000 0.978 9 Q CA 1.531 57.379 55.803 0.076 0.000 0.844 9 Q CB -0.196 28.568 28.738 0.044 0.000 0.898 9 Q HN 0.326 nan 8.270 nan 0.000 0.426 10 V N 1.498 121.479 119.914 0.112 0.000 2.287 10 V HA -0.261 3.862 4.120 0.004 0.000 0.248 10 V C 2.392 178.599 176.094 0.189 0.000 1.053 10 V CA 1.579 63.966 62.300 0.144 0.000 1.027 10 V CB -0.600 31.311 31.823 0.147 0.000 0.646 10 V HN 0.304 nan 8.190 nan 0.000 0.447 11 L N 0.194 121.532 121.223 0.192 0.000 2.217 11 L HA -0.117 4.225 4.340 0.004 0.000 0.211 11 L C 2.484 179.450 176.870 0.160 0.000 1.107 11 L CA 1.432 56.379 54.840 0.178 0.000 0.783 11 L CB -0.787 41.353 42.059 0.136 0.000 0.919 11 L HN 0.503 nan 8.230 nan 0.000 0.442 12 N N 0.684 119.455 118.700 0.118 0.000 2.084 12 N HA -0.159 4.584 4.740 0.004 0.000 0.190 12 N C 1.801 177.340 175.510 0.049 0.000 1.030 12 N CA 1.497 54.592 53.050 0.074 0.000 0.849 12 N CB 0.169 38.693 38.487 0.062 0.000 1.012 12 N HN 0.086 nan 8.380 nan 0.000 0.423 13 V N 0.634 120.588 119.914 0.066 0.000 2.407 13 V HA -0.180 3.942 4.120 0.004 0.000 0.248 13 V C 2.089 178.156 176.094 -0.045 0.000 1.055 13 V CA 1.325 63.617 62.300 -0.013 0.000 1.049 13 V CB -0.772 31.072 31.823 0.035 0.000 0.662 13 V HN 0.520 nan 8.190 nan 0.000 0.455 14 W N 1.166 122.394 121.300 -0.119 0.000 2.392 14 W HA -0.110 4.551 4.660 0.003 0.000 0.279 14 W C 2.086 178.511 176.519 -0.157 0.000 1.225 14 W CA 1.196 58.456 57.345 -0.140 0.000 1.233 14 W CB -0.256 29.158 29.460 -0.077 0.000 1.122 14 W HN 0.389 nan 8.180 nan 0.000 0.561 15 G N 1.091 109.850 108.800 -0.069 0.000 2.450 15 G HA2 -0.317 3.646 3.960 0.004 0.000 0.220 15 G HA3 -0.317 3.646 3.960 0.004 0.000 0.220 15 G C 1.565 176.306 174.900 -0.265 0.000 1.130 15 G CA 0.999 46.020 45.100 -0.131 0.000 0.760 15 G HN 0.261 nan 8.290 nan 0.000 0.557 16 K N -0.080 120.112 120.400 -0.346 0.000 2.057 16 K HA -0.001 4.321 4.320 0.004 0.000 0.206 16 K C 2.552 178.817 176.600 -0.558 0.000 1.050 16 K CA 1.079 57.113 56.287 -0.421 0.000 0.935 16 K CB -0.222 31.864 32.500 -0.690 0.000 0.715 16 K HN 0.251 nan 8.250 nan 0.000 0.439 17 V N 2.033 121.411 119.914 -0.894 0.000 2.323 17 V HA -0.192 3.931 4.120 0.004 0.000 0.244 17 V C 2.004 177.601 176.094 -0.829 0.000 1.041 17 V CA 1.643 63.178 62.300 -1.275 0.000 1.025 17 V CB -0.461 30.348 31.823 -1.690 0.000 0.656 17 V HN 0.306 nan 8.190 nan 0.000 0.451 18 E N 0.734 120.509 120.200 -0.709 0.000 2.209 18 E HA -0.236 4.116 4.350 0.004 0.000 0.196 18 E C 2.264 178.740 176.600 -0.207 0.000 0.993 18 E CA 1.365 57.544 56.400 -0.369 0.000 0.819 18 E CB -0.305 29.256 29.700 -0.232 0.000 0.745 18 E HN 0.616 nan 8.360 nan 0.000 0.477 19 A N 1.271 123.979 122.820 -0.187 0.000 2.015 19 A HA -0.138 4.184 4.320 0.004 0.000 0.219 19 A C 1.055 178.616 177.584 -0.038 0.000 1.163 19 A CA 1.234 53.222 52.037 -0.080 0.000 0.646 19 A CB 0.230 19.205 19.000 -0.042 0.000 0.806 19 A HN 0.115 nan 8.150 nan 0.000 0.448 20 D N -1.877 118.504 120.400 -0.030 0.000 2.823 20 D HA 0.207 4.849 4.640 0.004 0.000 0.255 20 D C 0.297 176.636 176.300 0.065 0.000 1.257 20 D CA -0.492 53.537 54.000 0.048 0.000 0.803 20 D CB -0.302 40.556 40.800 0.097 0.000 1.384 20 D HN 0.031 nan 8.370 nan 0.000 0.541 21 I N 1.748 122.291 120.570 -0.046 0.000 2.286 21 I HA -0.103 4.070 4.170 0.004 0.000 0.248 21 I C 1.965 178.073 176.117 -0.015 0.000 1.115 21 I CA 1.872 63.127 61.300 -0.075 0.000 1.392 21 I CB 0.264 38.217 38.000 -0.079 0.000 1.065 21 I HN 0.375 nan 8.210 nan 0.000 0.418 22 A N -0.055 122.763 122.820 -0.003 0.000 1.897 22 A HA 0.036 4.359 4.320 0.004 0.000 0.215 22 A C 2.393 179.968 177.584 -0.015 0.000 1.181 22 A CA 1.269 53.302 52.037 -0.007 0.000 0.620 22 A CB -1.583 17.414 19.000 -0.005 0.000 0.821 22 A HN 0.473 nan 8.150 nan 0.000 0.443 23 G N -0.826 107.964 108.800 -0.017 0.000 2.459 23 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 23 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 23 G C 1.397 176.242 174.900 -0.091 0.000 1.183 23 G CA 1.395 46.454 45.100 -0.069 0.000 0.776 23 G HN 0.672 nan 8.290 nan 0.000 0.552 24 H N 0.152 119.159 119.070 -0.104 0.000 2.321 24 H HA 0.036 4.594 4.556 0.003 0.000 0.300 24 H C 2.849 178.114 175.328 -0.104 0.000 1.087 24 H CA 1.409 57.389 56.048 -0.113 0.000 1.319 24 H CB -0.417 29.251 29.762 -0.157 0.000 1.379 24 H HN 0.362 nan 8.280 nan 0.000 0.501 25 G N 0.058 108.874 108.800 0.027 0.000 2.459 25 G HA2 -0.353 3.609 3.960 0.004 0.000 0.217 25 G HA3 -0.353 3.609 3.960 0.004 0.000 0.217 25 G C 1.581 176.435 174.900 -0.077 0.000 1.183 25 G CA 0.948 46.031 45.100 -0.029 0.000 0.776 25 G HN 0.445 nan 8.290 nan 0.000 0.552 26 Q N 0.001 119.753 119.800 -0.081 0.000 2.030 26 Q HA -0.152 4.190 4.340 0.004 0.000 0.204 26 Q C 2.447 178.367 176.000 -0.134 0.000 0.986 26 Q CA 1.642 57.377 55.803 -0.115 0.000 0.843 26 Q CB -0.221 28.463 28.738 -0.091 0.000 0.904 26 Q HN 0.542 nan 8.270 nan 0.000 0.420 27 E N -0.207 119.928 120.200 -0.109 0.000 2.085 27 E HA -0.176 4.176 4.350 0.004 0.000 0.194 27 E C 2.182 178.722 176.600 -0.099 0.000 0.994 27 E CA 1.379 57.718 56.400 -0.101 0.000 0.801 27 E CB -0.098 29.544 29.700 -0.097 0.000 0.743 27 E HN 0.265 nan 8.360 nan 0.000 0.453 28 V N 1.871 121.732 119.914 -0.088 0.000 2.255 28 V HA -0.273 3.849 4.120 0.004 0.000 0.247 28 V C 2.520 178.489 176.094 -0.208 0.000 1.051 28 V CA 1.595 63.843 62.300 -0.086 0.000 1.018 28 V CB -0.531 31.268 31.823 -0.039 0.000 0.641 28 V HN 0.243 nan 8.190 nan 0.000 0.445 29 L N -0.806 120.230 121.223 -0.312 0.000 2.046 29 L HA -0.198 4.144 4.340 0.004 0.000 0.208 29 L C 2.359 178.808 176.870 -0.702 0.000 1.077 29 L CA 1.696 56.148 54.840 -0.647 0.000 0.747 29 L CB -0.521 41.157 42.059 -0.633 0.000 0.896 29 L HN 0.296 nan 8.230 nan 0.000 0.432 30 I N -0.483 119.874 120.570 -0.355 0.000 2.226 30 I HA -0.273 3.900 4.170 0.004 0.000 0.245 30 I C 2.779 178.793 176.117 -0.171 0.000 1.100 30 I CA 0.855 62.030 61.300 -0.209 0.000 1.374 30 I CB -0.250 37.676 38.000 -0.124 0.000 1.057 30 I HN 0.211 nan 8.210 nan 0.000 0.413 31 R N 1.424 121.822 120.500 -0.169 0.000 2.096 31 R HA -0.178 4.165 4.340 0.004 0.000 0.235 31 R C 2.089 178.312 176.300 -0.129 0.000 1.127 31 R CA 1.565 57.576 56.100 -0.149 0.000 0.968 31 R CB -0.804 29.416 30.300 -0.133 0.000 0.861 31 R HN 0.291 nan 8.270 nan 0.000 0.440 32 L N -0.435 120.687 121.223 -0.167 0.000 1.994 32 L HA -0.044 4.299 4.340 0.004 0.000 0.208 32 L C 1.809 178.709 176.870 0.050 0.000 1.071 32 L CA 1.768 56.565 54.840 -0.072 0.000 0.745 32 L CB -0.649 41.296 42.059 -0.190 0.000 0.892 32 L HN 0.108 nan 8.230 nan 0.000 0.431 33 F N 0.081 119.992 119.950 -0.066 0.000 2.171 33 F HA -0.145 4.384 4.527 0.004 0.000 0.300 33 F C 2.737 178.474 175.800 -0.106 0.000 1.090 33 F CA 1.465 59.413 58.000 -0.086 0.000 1.293 33 F CB -1.986 36.936 39.000 -0.131 0.000 1.013 33 F HN 0.371 nan 8.300 nan 0.000 0.486 34 T N -3.037 111.550 114.554 0.055 0.000 2.978 34 T HA 0.102 4.455 4.350 0.004 0.000 0.262 34 T C 2.335 176.953 174.700 -0.135 0.000 1.063 34 T CA 0.960 63.036 62.100 -0.040 0.000 1.140 34 T CB -0.891 67.944 68.868 -0.055 0.000 0.886 34 T HN 0.217 nan 8.240 nan 0.000 0.470 35 G N 0.663 109.336 108.800 -0.211 0.000 2.403 35 G HA2 -0.022 3.940 3.960 0.004 0.000 0.216 35 G HA3 -0.022 3.940 3.960 0.004 0.000 0.216 35 G C 0.656 175.076 174.900 -0.800 0.000 1.154 35 G CA 0.197 45.011 45.100 -0.478 0.000 0.784 35 G HN 0.682 nan 8.290 nan 0.000 0.538 36 H N -0.217 118.736 119.070 -0.195 0.000 2.607 36 H HA 0.214 4.772 4.556 0.003 0.000 0.248 36 H C -2.028 173.254 175.328 -0.078 0.000 1.355 36 H CA -1.409 54.512 56.048 -0.212 0.000 1.524 36 H CB 1.970 31.466 29.762 -0.444 0.000 1.563 36 H HN 0.112 nan 8.280 nan 0.000 0.509 37 P HA -0.203 nan 4.420 nan 0.000 0.219 37 P C 1.777 179.093 177.300 0.027 0.000 1.146 37 P CA 1.085 64.191 63.100 0.011 0.000 0.808 37 P CB 0.419 32.110 31.700 -0.016 0.000 0.779 38 E N 0.071 120.308 120.200 0.062 0.000 2.204 38 E HA -0.192 4.160 4.350 0.004 0.000 0.195 38 E C 1.503 178.134 176.600 0.053 0.000 0.990 38 E CA 2.136 58.593 56.400 0.094 0.000 0.821 38 E CB -1.693 28.119 29.700 0.186 0.000 0.750 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.006 114.523 114.554 -0.043 0.000 2.788 39 T HA -0.143 4.210 4.350 0.004 0.000 0.268 39 T C 2.044 176.858 174.700 0.190 0.000 1.044 39 T CA 1.092 63.146 62.100 -0.075 0.000 1.139 39 T CB -0.524 68.317 68.868 -0.045 0.000 0.867 39 T HN 0.126 nan 8.240 nan 0.000 0.454 40 L N 1.652 122.889 121.223 0.022 0.000 2.127 40 L HA -0.044 4.298 4.340 0.004 0.000 0.211 40 L C 2.328 179.200 176.870 0.003 0.000 1.089 40 L CA 1.745 56.423 54.840 -0.270 0.000 0.757 40 L CB -0.757 41.017 42.059 -0.474 0.000 0.899 40 L HN 0.222 nan 8.230 nan 0.000 0.434 41 E N -0.386 119.842 120.200 0.047 0.000 2.472 41 E HA -0.137 4.216 4.350 0.004 0.000 0.200 41 E C 1.627 178.273 176.600 0.077 0.000 1.046 41 E CA 0.375 56.813 56.400 0.063 0.000 0.871 41 E CB -0.113 29.628 29.700 0.068 0.000 0.806 41 E HN 0.503 nan 8.360 nan 0.000 0.533 42 K N 0.043 120.496 120.400 0.088 0.000 2.459 42 K HA 0.068 4.390 4.320 0.004 0.000 0.193 42 K C 0.093 176.545 176.600 -0.246 0.000 1.030 42 K CA 0.133 56.375 56.287 -0.076 0.000 1.026 42 K CB 0.092 32.498 32.500 -0.158 0.000 0.809 42 K HN 0.049 nan 8.250 nan 0.000 0.504 43 F N 1.469 121.409 119.950 -0.017 0.000 2.325 43 F HA 0.209 4.738 4.527 0.003 0.000 0.369 43 F C 1.078 176.813 175.800 -0.108 0.000 1.095 43 F CA -0.965 56.995 58.000 -0.065 0.000 1.082 43 F CB 1.108 40.126 39.000 0.029 0.000 1.289 43 F HN -0.171 nan 8.300 nan 0.000 0.462 44 D N 1.679 122.092 120.400 0.021 0.000 2.190 44 D HA -0.190 4.453 4.640 0.004 0.000 0.200 44 D C 2.061 178.337 176.300 -0.039 0.000 0.992 44 D CA 1.369 55.367 54.000 -0.004 0.000 0.854 44 D CB 0.177 40.966 40.800 -0.018 0.000 0.936 44 D HN 0.496 nan 8.370 nan 0.000 0.462 45 K N -0.741 119.554 120.400 -0.175 0.000 2.209 45 K HA -0.114 4.208 4.320 0.004 0.000 0.204 45 K C 0.832 177.212 176.600 -0.366 0.000 1.048 45 K CA 0.930 56.969 56.287 -0.414 0.000 0.940 45 K CB 0.096 32.047 32.500 -0.915 0.000 0.729 45 K HN 0.082 nan 8.250 nan 0.000 0.451 46 F N -0.185 119.817 119.950 0.086 0.000 2.746 46 F HA 0.179 4.708 4.527 0.004 0.000 0.320 46 F C 1.088 176.746 175.800 -0.237 0.000 1.097 46 F CA -0.433 57.494 58.000 -0.122 0.000 1.195 46 F CB 0.311 39.142 39.000 -0.283 0.000 1.056 46 F HN -0.084 nan 8.300 nan 0.000 0.562 47 K N 0.590 121.033 120.400 0.072 0.000 2.362 47 K HA -0.177 4.145 4.320 0.004 0.000 0.200 47 K C 1.822 178.423 176.600 0.002 0.000 1.046 47 K CA 1.789 58.075 56.287 -0.001 0.000 0.952 47 K CB -0.793 31.726 32.500 0.031 0.000 0.753 47 K HN 0.388 nan 8.250 nan 0.000 0.466 48 H N 1.828 120.906 119.070 0.013 0.000 2.353 48 H HA -0.024 4.534 4.556 0.005 0.000 0.300 48 H C 0.642 175.976 175.328 0.010 0.000 1.090 48 H CA 0.291 56.347 56.048 0.012 0.000 1.327 48 H CB -1.074 28.700 29.762 0.020 0.000 1.383 48 H HN 0.108 nan 8.280 nan 0.000 0.508 49 L N 2.249 123.107 121.223 -0.608 0.000 2.640 49 L HA -0.081 4.261 4.340 0.004 0.000 0.280 49 L C 1.175 177.945 176.870 -0.167 0.000 1.229 49 L CA 0.181 54.807 54.840 -0.356 0.000 0.919 49 L CB 0.414 42.245 42.059 -0.379 0.000 1.168 49 L HN 0.230 nan 8.230 nan 0.000 0.496 50 K N 1.093 121.438 120.400 -0.092 0.000 2.325 50 K HA 0.133 4.456 4.320 0.004 0.000 0.203 50 K C 0.820 177.390 176.600 -0.049 0.000 1.128 50 K CA 0.594 56.847 56.287 -0.057 0.000 0.931 50 K CB 0.131 32.615 32.500 -0.026 0.000 1.125 50 K HN 0.726 nan 8.250 nan 0.000 0.487 51 T N -0.531 113.999 114.554 -0.040 0.000 2.928 51 T HA 0.217 4.569 4.350 0.004 0.000 0.284 51 T C 1.077 175.755 174.700 -0.036 0.000 1.008 51 T CA -0.600 61.480 62.100 -0.032 0.000 1.057 51 T CB 2.466 71.321 68.868 -0.021 0.000 1.018 51 T HN 0.192 nan 8.240 nan 0.000 0.493 52 E N 0.987 121.167 120.200 -0.032 0.000 2.204 52 E HA -0.108 4.244 4.350 0.004 0.000 0.194 52 E C 2.162 178.742 176.600 -0.033 0.000 0.989 52 E CA 0.982 57.362 56.400 -0.034 0.000 0.824 52 E CB -0.443 29.236 29.700 -0.034 0.000 0.756 52 E HN 0.828 nan 8.360 nan 0.000 0.477 53 A N 1.217 124.022 122.820 -0.026 0.000 1.877 53 A HA -0.226 4.097 4.320 0.004 0.000 0.216 53 A C 1.908 179.481 177.584 -0.017 0.000 1.186 53 A CA 1.642 53.667 52.037 -0.020 0.000 0.620 53 A CB -0.485 18.506 19.000 -0.015 0.000 0.822 53 A HN 0.319 nan 8.150 nan 0.000 0.443 54 E N -0.603 119.587 120.200 -0.016 0.000 2.085 54 E HA -0.205 4.147 4.350 0.004 0.000 0.194 54 E C 2.107 178.692 176.600 -0.024 0.000 0.994 54 E CA 1.538 57.933 56.400 -0.009 0.000 0.801 54 E CB -0.298 29.393 29.700 -0.014 0.000 0.743 54 E HN 0.656 nan 8.360 nan 0.000 0.453 55 M N 0.432 120.003 119.600 -0.048 0.000 2.086 55 M HA -0.190 4.292 4.480 0.004 0.000 0.261 55 M C 2.333 178.596 176.300 -0.061 0.000 1.067 55 M CA 1.317 56.575 55.300 -0.069 0.000 1.116 55 M CB -0.144 32.423 32.600 -0.056 0.000 1.348 55 M HN -0.133 nan 8.290 nan 0.000 0.407 56 K N 0.556 120.928 120.400 -0.047 0.000 2.147 56 K HA -0.045 4.277 4.320 0.004 0.000 0.205 56 K C 1.682 178.265 176.600 -0.027 0.000 1.049 56 K CA 1.576 57.837 56.287 -0.043 0.000 0.936 56 K CB -0.295 32.181 32.500 -0.039 0.000 0.722 56 K HN 0.323 nan 8.250 nan 0.000 0.446 57 A N -0.520 122.293 122.820 -0.013 0.000 2.123 57 A HA 0.079 4.402 4.320 0.004 0.000 0.214 57 A C 0.918 178.515 177.584 0.022 0.000 1.152 57 A CA 0.333 52.374 52.037 0.005 0.000 0.728 57 A CB -0.180 18.828 19.000 0.013 0.000 0.814 57 A HN 0.213 nan 8.150 nan 0.000 0.464 58 S N 0.507 116.222 115.700 0.024 0.000 2.465 58 S HA 0.130 4.602 4.470 0.004 0.000 0.280 58 S C 0.872 175.503 174.600 0.051 0.000 1.232 58 S CA -0.394 57.842 58.200 0.060 0.000 1.066 58 S CB 0.246 63.483 63.200 0.061 0.000 0.929 58 S HN 0.408 nan 8.310 nan 0.000 0.494 59 E N 3.636 123.882 120.200 0.076 0.000 2.216 59 E HA -0.072 4.280 4.350 0.004 0.000 0.192 59 E C 1.212 177.875 176.600 0.105 0.000 0.988 59 E CA 0.709 57.150 56.400 0.069 0.000 0.834 59 E CB -0.128 29.608 29.700 0.061 0.000 0.772 59 E HN 0.803 nan 8.360 nan 0.000 0.479 60 D N 0.715 121.217 120.400 0.169 0.000 2.178 60 D HA -0.094 4.549 4.640 0.004 0.000 0.202 60 D C 2.015 178.512 176.300 0.328 0.000 0.974 60 D CA 0.370 54.535 54.000 0.275 0.000 0.841 60 D CB 0.029 41.034 40.800 0.341 0.000 0.953 60 D HN 0.111 nan 8.370 nan 0.000 0.478 61 L N 0.105 121.405 121.223 0.129 0.000 2.156 61 L HA -0.088 4.254 4.340 0.004 0.000 0.208 61 L C 2.202 179.038 176.870 -0.056 0.000 1.095 61 L CA 1.180 55.887 54.840 -0.220 0.000 0.770 61 L CB -0.251 41.516 42.059 -0.486 0.000 0.914 61 L HN -0.039 nan 8.230 nan 0.000 0.439 62 K N 0.383 120.782 120.400 -0.002 0.000 2.097 62 K HA -0.270 4.053 4.320 0.004 0.000 0.205 62 K C 2.220 178.846 176.600 0.043 0.000 1.050 62 K CA 1.617 57.904 56.287 0.001 0.000 0.938 62 K CB -0.060 32.442 32.500 0.003 0.000 0.718 62 K HN 0.253 nan 8.250 nan 0.000 0.442 63 K N -0.236 120.225 120.400 0.100 0.000 2.026 63 K HA -0.248 4.074 4.320 0.004 0.000 0.208 63 K C 2.186 178.880 176.600 0.157 0.000 1.048 63 K CA 1.935 58.298 56.287 0.127 0.000 0.929 63 K CB -0.269 32.328 32.500 0.161 0.000 0.713 63 K HN 0.246 nan 8.250 nan 0.000 0.439 64 H N -0.455 118.708 119.070 0.155 0.000 2.387 64 H HA -0.005 4.553 4.556 0.004 0.000 0.299 64 H C 1.794 177.182 175.328 0.101 0.000 1.090 64 H CA 1.929 58.091 56.048 0.190 0.000 1.332 64 H CB -0.452 29.518 29.762 0.347 0.000 1.386 64 H HN 0.397 nan 8.280 nan 0.000 0.516 65 G N -1.349 107.435 108.800 -0.027 0.000 2.422 65 G HA2 -0.247 3.716 3.960 0.004 0.000 0.218 65 G HA3 -0.247 3.716 3.960 0.004 0.000 0.218 65 G C 1.767 176.627 174.900 -0.066 0.000 1.146 65 G CA 1.226 46.275 45.100 -0.085 0.000 0.769 65 G HN 0.439 nan 8.290 nan 0.000 0.547 66 T N 0.799 115.336 114.554 -0.029 0.000 2.708 66 T HA -0.102 4.251 4.350 0.004 0.000 0.266 66 T C 2.564 177.258 174.700 -0.010 0.000 1.037 66 T CA 1.207 63.303 62.100 -0.008 0.000 1.146 66 T CB -0.271 68.606 68.868 0.015 0.000 0.865 66 T HN 0.056 nan 8.240 nan 0.000 0.435 67 V N 1.250 121.144 119.914 -0.034 0.000 2.287 67 V HA -0.163 3.959 4.120 0.004 0.000 0.248 67 V C 2.659 178.720 176.094 -0.054 0.000 1.053 67 V CA 1.438 63.720 62.300 -0.030 0.000 1.027 67 V CB -0.718 31.097 31.823 -0.014 0.000 0.646 67 V HN 0.307 nan 8.190 nan 0.000 0.447 68 V N -0.315 119.508 119.914 -0.152 0.000 2.261 68 V HA -0.251 3.872 4.120 0.004 0.000 0.246 68 V C 2.290 178.393 176.094 0.015 0.000 1.047 68 V CA 2.028 64.289 62.300 -0.066 0.000 1.015 68 V CB -0.530 31.238 31.823 -0.092 0.000 0.642 68 V HN 0.434 nan 8.190 nan 0.000 0.446 69 L N -0.287 120.958 121.223 0.036 0.000 2.141 69 L HA -0.145 4.198 4.340 0.004 0.000 0.209 69 L C 2.571 179.567 176.870 0.209 0.000 1.094 69 L CA 1.720 56.652 54.840 0.154 0.000 0.763 69 L CB -0.994 41.129 42.059 0.106 0.000 0.908 69 L HN 0.409 nan 8.230 nan 0.000 0.437 70 T N 0.000 114.623 114.554 0.115 0.000 2.821 70 T HA -0.121 4.231 4.350 0.004 0.000 0.267 70 T C 2.045 176.788 174.700 0.072 0.000 1.046 70 T CA 1.231 63.401 62.100 0.117 0.000 1.139 70 T CB -0.120 68.789 68.868 0.069 0.000 0.871 70 T HN 0.440 nan 8.240 nan 0.000 0.454 71 A N 1.293 124.136 122.820 0.038 0.000 1.898 71 A HA 0.029 4.351 4.320 0.004 0.000 0.216 71 A C 2.233 179.778 177.584 -0.065 0.000 1.181 71 A CA 1.152 53.191 52.037 0.003 0.000 0.620 71 A CB -0.810 18.205 19.000 0.024 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.195 121.364 121.223 -0.090 0.000 2.046 72 L HA -0.026 4.317 4.340 0.004 0.000 0.208 72 L C 2.415 179.026 176.870 -0.432 0.000 1.077 72 L CA 2.239 56.913 54.840 -0.276 0.000 0.747 72 L CB -1.006 40.902 42.059 -0.250 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 G N -1.097 107.499 108.800 -0.339 0.000 2.440 73 G HA2 -0.247 3.715 3.960 0.004 0.000 0.218 73 G HA3 -0.247 3.715 3.960 0.004 0.000 0.218 73 G C 1.525 176.205 174.900 -0.368 0.000 1.154 73 G CA 0.654 45.392 45.100 -0.603 0.000 0.767 73 G HN 0.597 nan 8.290 nan 0.000 0.552 74 G N 1.060 109.760 108.800 -0.166 0.000 2.446 74 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 74 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 74 G C 1.788 176.609 174.900 -0.132 0.000 1.168 74 G CA 0.919 45.955 45.100 -0.107 0.000 0.771 74 G HN 0.443 nan 8.290 nan 0.000 0.551 75 I N 0.451 120.930 120.570 -0.153 0.000 2.179 75 I HA -0.131 4.041 4.170 0.004 0.000 0.242 75 I C 2.712 178.753 176.117 -0.126 0.000 1.088 75 I CA 0.722 61.959 61.300 -0.105 0.000 1.357 75 I CB -0.213 37.705 38.000 -0.136 0.000 1.051 75 I HN 0.117 nan 8.210 nan 0.000 0.409 76 L N 0.330 121.393 121.223 -0.266 0.000 2.083 76 L HA -0.209 4.134 4.340 0.004 0.000 0.209 76 L C 2.363 179.080 176.870 -0.255 0.000 1.083 76 L CA 1.365 56.066 54.840 -0.231 0.000 0.752 76 L CB -0.626 41.182 42.059 -0.417 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.031 120.215 120.400 -0.257 0.000 2.442 77 K HA -0.102 4.220 4.320 0.004 0.000 0.198 77 K C 1.660 178.124 176.600 -0.227 0.000 1.042 77 K CA 0.585 56.747 56.287 -0.208 0.000 0.958 77 K CB 0.080 32.496 32.500 -0.140 0.000 0.766 77 K HN 0.176 nan 8.250 nan 0.000 0.474 78 K N 0.804 121.068 120.400 -0.226 0.000 2.459 78 K HA 0.010 4.332 4.320 0.004 0.000 0.193 78 K C 0.038 176.402 176.600 -0.393 0.000 1.030 78 K CA 0.281 56.452 56.287 -0.194 0.000 1.026 78 K CB 0.158 32.613 32.500 -0.075 0.000 0.809 78 K HN 0.092 nan 8.250 nan 0.000 0.504 79 K N 0.109 120.036 120.400 -0.789 0.000 3.156 79 K HA -0.256 4.067 4.320 0.004 0.000 0.266 79 K C 0.702 176.576 176.600 -1.210 0.000 0.966 79 K CA 0.324 55.568 56.287 -1.740 0.000 0.719 79 K CB -1.953 29.671 32.500 -1.459 0.000 1.333 79 K HN 0.526 nan 8.250 nan 0.000 0.468 80 G N -0.243 108.122 108.800 -0.726 0.000 2.268 80 G HA2 -0.324 3.638 3.960 0.004 0.000 0.240 80 G HA3 -0.324 3.638 3.960 0.004 0.000 0.240 80 G C -0.040 174.308 174.900 -0.921 0.000 1.010 80 G CA 0.422 45.151 45.100 -0.619 0.000 0.618 80 G HN 0.624 nan 8.290 nan 0.000 0.516 81 H N 1.416 120.255 119.070 -0.385 0.000 2.970 81 H HA 0.451 5.010 4.556 0.005 0.000 0.226 81 H C 1.273 176.510 175.328 -0.152 0.000 1.909 81 H CA 0.540 56.437 56.048 -0.251 0.000 1.388 81 H CB -0.603 29.056 29.762 -0.172 0.000 1.773 81 H HN 0.785 nan 8.280 nan 0.000 0.559 82 H N 0.014 119.088 119.070 0.007 0.000 2.567 82 H HA 0.087 4.645 4.556 0.003 0.000 0.267 82 H C 1.057 176.401 175.328 0.027 0.000 1.148 82 H CA 0.013 56.069 56.048 0.013 0.000 1.031 82 H CB 0.354 30.124 29.762 0.014 0.000 1.691 82 H HN 0.637 nan 8.280 nan 0.000 0.588 83 E N 1.583 121.914 120.200 0.217 0.000 2.110 83 E HA -0.157 4.196 4.350 0.004 0.000 0.193 83 E C 2.129 178.789 176.600 0.100 0.000 0.988 83 E CA 1.319 57.816 56.400 0.163 0.000 0.804 83 E CB -0.041 29.718 29.700 0.097 0.000 0.745 83 E HN 0.390 nan 8.360 nan 0.000 0.458 84 A N 0.825 123.691 122.820 0.077 0.000 1.930 84 A HA -0.165 4.158 4.320 0.004 0.000 0.217 84 A C 1.943 179.552 177.584 0.042 0.000 1.175 84 A CA 1.538 53.603 52.037 0.047 0.000 0.627 84 A CB -0.391 18.628 19.000 0.033 0.000 0.815 84 A HN 0.256 nan 8.150 nan 0.000 0.443 85 E N 0.073 120.308 120.200 0.058 0.000 2.072 85 E HA -0.040 4.313 4.350 0.004 0.000 0.191 85 E C 1.870 178.483 176.600 0.023 0.000 0.985 85 E CA 0.771 57.194 56.400 0.040 0.000 0.801 85 E CB -0.255 29.474 29.700 0.049 0.000 0.750 85 E HN 0.584 nan 8.360 nan 0.000 0.452 86 L N 0.566 121.801 121.223 0.020 0.000 2.217 86 L HA -0.097 4.246 4.340 0.004 0.000 0.211 86 L C 2.089 178.941 176.870 -0.031 0.000 1.107 86 L CA 0.822 55.649 54.840 -0.022 0.000 0.783 86 L CB -0.299 41.717 42.059 -0.072 0.000 0.919 86 L HN 0.125 nan 8.230 nan 0.000 0.442 87 K N 0.372 120.768 120.400 -0.007 0.000 2.020 87 K HA -0.194 4.128 4.320 0.004 0.000 0.212 87 K C -0.254 176.325 176.600 -0.035 0.000 1.050 87 K CA 1.692 57.972 56.287 -0.012 0.000 0.929 87 K CB -1.406 31.096 32.500 0.003 0.000 0.714 87 K HN 0.316 nan 8.250 nan 0.000 0.443 88 P HA -0.139 nan 4.420 nan 0.000 0.216 88 P C 1.437 178.660 177.300 -0.129 0.000 1.150 88 P CA 1.093 64.159 63.100 -0.056 0.000 0.837 88 P CB 0.020 31.701 31.700 -0.031 0.000 0.786 89 L N -0.168 120.946 121.223 -0.182 0.000 2.005 89 L HA -0.047 4.295 4.340 0.004 0.000 0.207 89 L C 2.713 179.308 176.870 -0.458 0.000 1.072 89 L CA 1.996 56.563 54.840 -0.455 0.000 0.744 89 L CB -2.001 39.851 42.059 -0.346 0.000 0.895 89 L HN -0.093 nan 8.230 nan 0.000 0.433 90 A N -0.949 121.769 122.820 -0.169 0.000 1.873 90 A HA -0.296 4.027 4.320 0.004 0.000 0.218 90 A C 2.214 179.828 177.584 0.050 0.000 1.193 90 A CA 1.967 54.032 52.037 0.047 0.000 0.629 90 A CB -0.656 18.375 19.000 0.051 0.000 0.826 90 A HN 0.559 nan 8.150 nan 0.000 0.447 91 Q N -0.882 118.904 119.800 -0.022 0.000 2.096 91 Q HA -0.157 4.186 4.340 0.004 0.000 0.204 91 Q C 2.478 178.439 176.000 -0.065 0.000 0.982 91 Q CA 1.649 57.430 55.803 -0.037 0.000 0.850 91 Q CB -0.331 28.385 28.738 -0.036 0.000 0.901 91 Q HN 0.649 nan 8.270 nan 0.000 0.422 92 S N -0.392 115.263 115.700 -0.075 0.000 2.359 92 S HA -0.154 4.318 4.470 0.004 0.000 0.224 92 S C 1.702 176.378 174.600 0.126 0.000 1.035 92 S CA 1.081 59.272 58.200 -0.015 0.000 1.018 92 S CB -0.157 63.038 63.200 -0.008 0.000 0.876 92 S HN 0.385 nan 8.310 nan 0.000 0.448 93 Y N 1.080 121.392 120.300 0.021 0.000 2.439 93 Y HA 0.319 4.871 4.550 0.003 0.000 0.292 93 Y C 2.498 178.113 175.900 -0.475 0.000 1.130 93 Y CA -0.063 58.013 58.100 -0.041 0.000 1.254 93 Y CB -1.220 37.343 38.460 0.172 0.000 1.000 93 Y HN 0.360 nan 8.280 nan 0.000 0.554 94 A N -0.638 121.977 122.820 -0.342 0.000 2.030 94 A HA -0.018 4.305 4.320 0.004 0.000 0.215 94 A C 2.187 179.360 177.584 -0.686 0.000 1.164 94 A CA 1.681 53.224 52.037 -0.823 0.000 0.697 94 A CB -0.606 18.113 19.000 -0.468 0.000 0.827 94 A HN 0.436 nan 8.150 nan 0.000 0.457 95 T N -3.095 111.229 114.554 -0.383 0.000 3.205 95 T HA 0.125 4.478 4.350 0.004 0.000 0.238 95 T C 1.915 176.454 174.700 -0.270 0.000 0.974 95 T CA 0.919 62.851 62.100 -0.280 0.000 1.246 95 T CB -0.297 68.471 68.868 -0.167 0.000 1.007 95 T HN 0.225 nan 8.240 nan 0.000 0.414 96 K N 0.461 120.707 120.400 -0.256 0.000 1.973 96 K HA -0.099 4.224 4.320 0.004 0.000 0.210 96 K C 2.288 178.668 176.600 -0.368 0.000 1.045 96 K CA 1.576 57.667 56.287 -0.327 0.000 0.937 96 K CB -0.328 31.921 32.500 -0.419 0.000 0.721 96 K HN 0.568 nan 8.250 nan 0.000 0.438 97 H N 0.295 119.303 119.070 -0.104 0.000 2.482 97 H HA 0.145 4.704 4.556 0.004 0.000 0.286 97 H C -0.199 175.009 175.328 -0.201 0.000 1.017 97 H CA 0.498 56.473 56.048 -0.122 0.000 1.322 97 H CB 0.386 30.096 29.762 -0.086 0.000 1.426 97 H HN 0.122 nan 8.280 nan 0.000 0.546 98 K N 0.651 120.886 120.400 -0.275 0.000 3.244 98 K HA -0.140 4.183 4.320 0.004 0.000 0.270 98 K C -1.048 175.454 176.600 -0.164 0.000 1.016 98 K CA 0.222 56.226 56.287 -0.472 0.000 0.754 98 K CB -1.526 30.855 32.500 -0.199 0.000 1.326 98 K HN 0.307 nan 8.250 nan 0.000 0.465 99 I N 2.324 122.807 120.570 -0.145 0.000 2.308 99 I HA 0.123 4.296 4.170 0.004 0.000 0.293 99 I C -1.517 174.699 176.117 0.164 0.000 1.078 99 I CA -2.532 58.730 61.300 -0.063 0.000 1.292 99 I CB -0.099 37.763 38.000 -0.230 0.000 1.423 99 I HN -0.017 nan 8.210 nan 0.000 0.493 100 P HA 0.086 nan 4.420 nan 0.000 0.267 100 P C 1.329 178.633 177.300 0.005 0.000 1.200 100 P CA -0.240 62.824 63.100 -0.060 0.000 0.772 100 P CB 1.269 32.738 31.700 -0.386 0.000 0.855 101 I N 1.248 121.875 120.570 0.095 0.000 2.399 101 I HA -0.247 3.926 4.170 0.004 0.000 0.254 101 I C 2.135 178.167 176.117 -0.141 0.000 1.146 101 I CA 1.697 62.967 61.300 -0.051 0.000 1.412 101 I CB -0.935 36.985 38.000 -0.133 0.000 1.076 101 I HN 0.469 nan 8.210 nan 0.000 0.432 102 K N 0.885 121.147 120.400 -0.231 0.000 2.103 102 K HA -0.221 4.101 4.320 0.004 0.000 0.207 102 K C 2.085 178.305 176.600 -0.635 0.000 1.048 102 K CA 1.588 57.606 56.287 -0.449 0.000 0.930 102 K CB -0.288 31.931 32.500 -0.468 0.000 0.716 102 K HN 0.139 nan 8.250 nan 0.000 0.444 103 Y N 0.575 120.602 120.300 -0.455 0.000 2.224 103 Y HA -0.111 4.441 4.550 0.003 0.000 0.289 103 Y C 1.922 177.782 175.900 -0.067 0.000 1.146 103 Y CA 0.811 58.784 58.100 -0.212 0.000 1.182 103 Y CB -0.639 37.830 38.460 0.015 0.000 0.983 103 Y HN 0.014 nan 8.280 nan 0.000 0.524 104 L N -0.295 120.993 121.223 0.109 0.000 2.141 104 L HA -0.191 4.151 4.340 0.004 0.000 0.209 104 L C 2.447 179.382 176.870 0.108 0.000 1.094 104 L CA 1.497 56.421 54.840 0.140 0.000 0.763 104 L CB -0.479 41.628 42.059 0.079 0.000 0.908 104 L HN 0.211 nan 8.230 nan 0.000 0.437 105 E N 0.357 120.547 120.200 -0.017 0.000 2.031 105 E HA -0.221 4.132 4.350 0.004 0.000 0.193 105 E C 2.242 178.929 176.600 0.145 0.000 0.994 105 E CA 1.344 57.749 56.400 0.009 0.000 0.800 105 E CB -0.010 29.636 29.700 -0.090 0.000 0.752 105 E HN 0.278 nan 8.360 nan 0.000 0.447 106 F N 1.136 121.098 119.950 0.020 0.000 2.065 106 F HA -0.208 4.319 4.527 0.001 0.000 0.298 106 F C 2.485 178.302 175.800 0.029 0.000 1.112 106 F CA 0.964 58.929 58.000 -0.059 0.000 1.212 106 F CB -1.005 37.824 39.000 -0.286 0.000 0.975 106 F HN 0.141 nan 8.300 nan 0.000 0.476 107 I N -0.892 119.832 120.570 0.257 0.000 2.493 107 I HA -0.253 3.919 4.170 0.004 0.000 0.254 107 I C 2.250 178.467 176.117 0.168 0.000 1.160 107 I CA 0.878 62.286 61.300 0.180 0.000 1.445 107 I CB -0.219 37.886 38.000 0.176 0.000 1.086 107 I HN 0.018 nan 8.210 nan 0.000 0.433 108 S N 0.715 116.526 115.700 0.185 0.000 2.356 108 S HA -0.208 4.265 4.470 0.004 0.000 0.223 108 S C 1.529 176.231 174.600 0.171 0.000 1.032 108 S CA 1.680 59.982 58.200 0.170 0.000 1.005 108 S CB -0.348 62.956 63.200 0.174 0.000 0.867 108 S HN 0.511 nan 8.310 nan 0.000 0.449 109 D N 1.551 122.063 120.400 0.187 0.000 2.144 109 D HA 0.037 4.680 4.640 0.004 0.000 0.200 109 D C 2.081 178.498 176.300 0.195 0.000 0.978 109 D CA 1.112 55.230 54.000 0.196 0.000 0.833 109 D CB -0.441 40.483 40.800 0.206 0.000 0.961 109 D HN 0.377 nan 8.370 nan 0.000 0.470 110 A N 0.499 123.416 122.820 0.161 0.000 1.930 110 A HA -0.116 4.207 4.320 0.004 0.000 0.217 110 A C 2.334 180.010 177.584 0.154 0.000 1.175 110 A CA 0.752 52.864 52.037 0.125 0.000 0.627 110 A CB -0.631 18.405 19.000 0.060 0.000 0.815 110 A HN 0.189 nan 8.150 nan 0.000 0.443 111 I N 0.111 120.763 120.570 0.138 0.000 2.179 111 I HA -0.249 3.923 4.170 0.004 0.000 0.242 111 I C 2.192 178.384 176.117 0.125 0.000 1.088 111 I CA 0.988 62.358 61.300 0.118 0.000 1.357 111 I CB -0.287 37.782 38.000 0.116 0.000 1.051 111 I HN 0.258 nan 8.210 nan 0.000 0.409 112 I N 0.300 120.982 120.570 0.187 0.000 2.163 112 I HA -0.343 3.829 4.170 0.004 0.000 0.243 112 I C 2.607 178.899 176.117 0.291 0.000 1.085 112 I CA 1.967 63.424 61.300 0.261 0.000 1.347 112 I CB -1.689 36.503 38.000 0.321 0.000 1.044 112 I HN 0.367 nan 8.210 nan 0.000 0.408 113 H N 1.084 120.273 119.070 0.197 0.000 2.319 113 H HA -0.138 4.420 4.556 0.003 0.000 0.299 113 H C 2.209 177.616 175.328 0.132 0.000 1.092 113 H CA 2.330 58.486 56.048 0.181 0.000 1.302 113 H CB -0.049 29.780 29.762 0.111 0.000 1.373 113 H HN 0.035 nan 8.280 nan 0.000 0.497 114 V N 0.569 120.585 119.914 0.169 0.000 2.343 114 V HA -0.243 3.879 4.120 0.004 0.000 0.247 114 V C 2.687 178.782 176.094 0.001 0.000 1.051 114 V CA 1.792 64.131 62.300 0.066 0.000 1.036 114 V CB -0.617 31.254 31.823 0.079 0.000 0.654 114 V HN 0.411 nan 8.190 nan 0.000 0.451 115 L N -0.981 120.224 121.223 -0.029 0.000 2.046 115 L HA -0.183 4.159 4.340 0.004 0.000 0.208 115 L C 2.701 179.549 176.870 -0.037 0.000 1.077 115 L CA 1.569 56.329 54.840 -0.134 0.000 0.747 115 L CB -0.830 40.785 42.059 -0.740 0.000 0.896 115 L HN 0.411 nan 8.230 nan 0.000 0.432 116 H N -1.473 117.661 119.070 0.107 0.000 2.389 116 H HA -0.126 4.433 4.556 0.004 0.000 0.299 116 H C 2.596 177.904 175.328 -0.034 0.000 1.081 116 H CA 1.646 57.771 56.048 0.127 0.000 1.345 116 H CB -0.044 29.777 29.762 0.098 0.000 1.393 116 H HN 0.239 nan 8.280 nan 0.000 0.520 117 S N 0.236 115.910 115.700 -0.043 0.000 2.383 117 S HA -0.092 4.380 4.470 0.004 0.000 0.227 117 S C 1.898 176.415 174.600 -0.139 0.000 1.026 117 S CA 1.170 59.295 58.200 -0.123 0.000 0.981 117 S CB 0.139 63.230 63.200 -0.182 0.000 0.818 117 S HN 0.369 nan 8.310 nan 0.000 0.472 118 K N -0.623 119.653 120.400 -0.207 0.000 2.323 118 K HA 0.125 4.447 4.320 0.004 0.000 0.197 118 K C 0.084 176.297 176.600 -0.644 0.000 1.043 118 K CA 0.430 56.441 56.287 -0.461 0.000 0.997 118 K CB 0.196 32.280 32.500 -0.693 0.000 0.807 118 K HN 0.472 nan 8.250 nan 0.000 0.497 119 H N 0.917 119.968 119.070 -0.031 0.000 2.551 119 H HA 0.181 4.739 4.556 0.003 0.000 0.238 119 H C -2.601 172.766 175.328 0.065 0.000 1.345 119 H CA -1.973 54.078 56.048 0.005 0.000 1.105 119 H CB 0.176 29.930 29.762 -0.014 0.000 1.805 119 H HN 0.044 nan 8.280 nan 0.000 0.553 120 P HA -0.021 nan 4.420 nan 0.000 0.260 120 P C 1.206 178.581 177.300 0.125 0.000 1.185 120 P CA 1.383 64.557 63.100 0.124 0.000 0.763 120 P CB 0.836 32.566 31.700 0.050 0.000 0.776 121 G N 3.344 112.238 108.800 0.157 0.000 2.205 121 G HA2 -0.262 3.700 3.960 0.004 0.000 0.261 121 G HA3 -0.262 3.700 3.960 0.004 0.000 0.261 121 G C 0.657 175.630 174.900 0.123 0.000 0.980 121 G CA 0.476 45.644 45.100 0.114 0.000 0.632 121 G HN 0.544 nan 8.290 nan 0.000 0.533 122 D N -1.074 119.426 120.400 0.167 0.000 2.395 122 D HA 0.324 4.967 4.640 0.004 0.000 0.213 122 D C -0.072 176.356 176.300 0.214 0.000 1.110 122 D CA -0.411 53.681 54.000 0.154 0.000 0.835 122 D CB 0.001 40.889 40.800 0.147 0.000 0.965 122 D HN 0.191 nan 8.370 nan 0.000 0.505 123 F N 0.883 120.854 119.950 0.034 0.000 2.564 123 F HA 0.592 5.123 4.527 0.007 0.000 0.368 123 F C 0.480 176.301 175.800 0.034 0.000 1.127 123 F CA -1.193 56.783 58.000 -0.039 0.000 1.170 123 F CB 0.364 39.254 39.000 -0.184 0.000 1.397 123 F HN -0.140 nan 8.300 nan 0.000 0.493 124 G N 2.257 111.034 108.800 -0.037 0.000 2.699 124 G HA2 0.338 4.301 3.960 0.004 0.000 0.246 124 G HA3 0.338 4.301 3.960 0.004 0.000 0.246 124 G C 0.865 175.632 174.900 -0.221 0.000 1.219 124 G CA -0.041 45.006 45.100 -0.089 0.000 0.866 124 G HN 0.906 nan 8.290 nan 0.000 0.572 125 A N 0.307 123.053 122.820 -0.122 0.000 1.902 125 A HA -0.105 4.217 4.320 0.004 0.000 0.217 125 A C 2.090 179.594 177.584 -0.133 0.000 1.181 125 A CA 2.328 54.290 52.037 -0.126 0.000 0.623 125 A CB -0.513 18.444 19.000 -0.071 0.000 0.818 125 A HN 0.719 nan 8.150 nan 0.000 0.443 126 D N 0.462 120.804 120.400 -0.096 0.000 2.117 126 D HA -0.017 4.625 4.640 0.004 0.000 0.198 126 D C 1.849 178.099 176.300 -0.083 0.000 0.982 126 D CA 1.587 55.543 54.000 -0.073 0.000 0.828 126 D CB -0.900 39.876 40.800 -0.040 0.000 0.967 126 D HN 0.380 nan 8.370 nan 0.000 0.464 127 A N 0.379 123.143 122.820 -0.095 0.000 1.902 127 A HA -0.244 4.078 4.320 0.004 0.000 0.217 127 A C 2.299 179.822 177.584 -0.101 0.000 1.181 127 A CA 1.911 53.937 52.037 -0.019 0.000 0.623 127 A CB -0.973 18.102 19.000 0.125 0.000 0.818 127 A HN 0.345 nan 8.150 nan 0.000 0.443 128 Q N -0.704 118.798 119.800 -0.496 0.000 2.084 128 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 128 Q C 2.049 177.979 176.000 -0.116 0.000 0.978 128 Q CA 1.597 57.119 55.803 -0.469 0.000 0.844 128 Q CB -0.480 27.942 28.738 -0.527 0.000 0.898 128 Q HN 0.614 nan 8.270 nan 0.000 0.426 129 G N 0.099 108.832 108.800 -0.112 0.000 2.418 129 G HA2 -0.235 3.727 3.960 0.004 0.000 0.217 129 G HA3 -0.235 3.727 3.960 0.004 0.000 0.217 129 G C 1.424 176.289 174.900 -0.058 0.000 1.158 129 G CA 0.820 45.882 45.100 -0.064 0.000 0.771 129 G HN 0.485 nan 8.290 nan 0.000 0.545 130 A N 0.251 123.033 122.820 -0.062 0.000 1.898 130 A HA 0.038 4.360 4.320 0.004 0.000 0.216 130 A C 2.323 179.863 177.584 -0.073 0.000 1.181 130 A CA 2.183 54.161 52.037 -0.097 0.000 0.620 130 A CB -0.357 18.591 19.000 -0.087 0.000 0.819 130 A HN 0.389 nan 8.150 nan 0.000 0.442 131 M N -0.059 119.564 119.600 0.038 0.000 2.132 131 M HA -0.085 4.397 4.480 0.004 0.000 0.263 131 M C 1.976 178.318 176.300 0.071 0.000 1.065 131 M CA 2.375 57.733 55.300 0.098 0.000 1.122 131 M CB -0.853 31.900 32.600 0.255 0.000 1.365 131 M HN 0.355 nan 8.290 nan 0.000 0.411 132 T N 0.559 115.153 114.554 0.067 0.000 2.708 132 T HA -0.156 4.197 4.350 0.004 0.000 0.266 132 T C 1.793 176.505 174.700 0.020 0.000 1.037 132 T CA 1.777 63.912 62.100 0.060 0.000 1.146 132 T CB -0.213 68.685 68.868 0.050 0.000 0.865 132 T HN 0.440 nan 8.240 nan 0.000 0.435 133 K N 1.095 121.475 120.400 -0.034 0.000 2.057 133 K HA 0.028 4.351 4.320 0.004 0.000 0.207 133 K C 2.671 179.224 176.600 -0.078 0.000 1.049 133 K CA 1.184 57.428 56.287 -0.072 0.000 0.931 133 K CB -0.289 32.125 32.500 -0.143 0.000 0.714 133 K HN 0.283 nan 8.250 nan 0.000 0.440 134 A N 1.303 124.050 122.820 -0.123 0.000 1.933 134 A HA -0.117 4.206 4.320 0.004 0.000 0.218 134 A C 2.077 179.708 177.584 0.079 0.000 1.175 134 A CA 1.236 53.226 52.037 -0.079 0.000 0.628 134 A CB -0.539 18.387 19.000 -0.124 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.444 135 L N -0.992 120.280 121.223 0.082 0.000 2.156 135 L HA -0.125 4.218 4.340 0.004 0.000 0.208 135 L C 2.473 179.463 176.870 0.199 0.000 1.095 135 L CA 1.149 56.081 54.840 0.154 0.000 0.770 135 L CB -0.479 41.655 42.059 0.125 0.000 0.914 135 L HN 0.441 nan 8.230 nan 0.000 0.439 136 E N 0.163 120.431 120.200 0.113 0.000 2.072 136 E HA -0.242 4.111 4.350 0.004 0.000 0.191 136 E C 2.100 178.751 176.600 0.086 0.000 0.985 136 E CA 0.981 57.429 56.400 0.080 0.000 0.801 136 E CB -0.115 29.608 29.700 0.039 0.000 0.750 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.821 122.111 121.223 0.112 0.000 2.012 137 L HA -0.193 4.150 4.340 0.004 0.000 0.210 137 L C 2.142 179.135 176.870 0.205 0.000 1.073 137 L CA 1.659 56.589 54.840 0.150 0.000 0.748 137 L CB -0.624 41.549 42.059 0.189 0.000 0.891 137 L HN 0.123 nan 8.230 nan 0.000 0.431 138 F N 0.316 120.311 119.950 0.075 0.000 2.095 138 F HA -0.236 4.293 4.527 0.002 0.000 0.298 138 F C 2.689 178.456 175.800 -0.055 0.000 1.104 138 F CA 2.114 60.096 58.000 -0.030 0.000 1.232 138 F CB -0.408 38.557 39.000 -0.059 0.000 0.987 138 F HN 0.049 nan 8.300 nan 0.000 0.475 139 R N 0.209 120.629 120.500 -0.133 0.000 2.075 139 R HA -0.192 4.150 4.340 0.004 0.000 0.232 139 R C 2.169 178.324 176.300 -0.242 0.000 1.126 139 R CA 1.696 57.624 56.100 -0.286 0.000 0.963 139 R CB -0.582 29.671 30.300 -0.079 0.000 0.858 139 R HN 0.381 nan 8.270 nan 0.000 0.435 140 N N 0.340 118.972 118.700 -0.114 0.000 2.166 140 N HA -0.147 4.596 4.740 0.004 0.000 0.186 140 N C 0.992 176.449 175.510 -0.088 0.000 1.019 140 N CA 1.673 54.674 53.050 -0.082 0.000 0.856 140 N CB -0.038 38.435 38.487 -0.022 0.000 0.993 140 N HN 0.178 nan 8.380 nan 0.000 0.426 141 D N -0.272 120.084 120.400 -0.072 0.000 2.183 141 D HA -0.031 4.611 4.640 0.004 0.000 0.203 141 D C 1.854 178.070 176.300 -0.139 0.000 0.969 141 D CA 0.611 54.588 54.000 -0.038 0.000 0.842 141 D CB -0.056 40.807 40.800 0.104 0.000 0.957 141 D HN 0.390 nan 8.370 nan 0.000 0.484 142 I N 1.015 121.405 120.570 -0.300 0.000 2.286 142 I HA -0.192 3.980 4.170 0.004 0.000 0.245 142 I C 2.431 178.317 176.117 -0.385 0.000 1.104 142 I CA 0.824 61.888 61.300 -0.393 0.000 1.397 142 I CB -0.131 37.497 38.000 -0.621 0.000 1.072 142 I HN -0.098 nan 8.210 nan 0.000 0.417 143 A N 0.741 123.353 122.820 -0.347 0.000 1.940 143 A HA -0.215 4.107 4.320 0.004 0.000 0.219 143 A C 2.524 180.073 177.584 -0.057 0.000 1.176 143 A CA 1.953 53.854 52.037 -0.226 0.000 0.631 143 A CB -0.867 18.038 19.000 -0.158 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.446 144 A N -0.250 122.541 122.820 -0.048 0.000 1.902 144 A HA -0.165 4.158 4.320 0.004 0.000 0.217 144 A C 2.109 179.720 177.584 0.046 0.000 1.181 144 A CA 1.896 53.936 52.037 0.005 0.000 0.623 144 A CB -0.391 18.610 19.000 0.001 0.000 0.818 144 A HN 0.551 nan 8.150 nan 0.000 0.443 145 K N -1.621 118.811 120.400 0.053 0.000 2.103 145 K HA -0.066 4.257 4.320 0.004 0.000 0.204 145 K C 1.840 178.577 176.600 0.229 0.000 1.052 145 K CA 1.242 57.595 56.287 0.110 0.000 0.945 145 K CB -0.288 32.265 32.500 0.088 0.000 0.722 145 K HN 0.502 nan 8.250 nan 0.000 0.443 146 Y N 1.717 122.040 120.300 0.038 0.000 2.181 146 Y HA -0.187 4.366 4.550 0.005 0.000 0.288 146 Y C 2.256 178.194 175.900 0.063 0.000 1.146 146 Y CA 0.894 59.051 58.100 0.095 0.000 1.164 146 Y CB -0.435 38.092 38.460 0.112 0.000 0.982 146 Y HN 0.001 nan 8.280 nan 0.000 0.515 147 K N 0.482 120.993 120.400 0.185 0.000 2.057 147 K HA -0.236 4.086 4.320 0.004 0.000 0.207 147 K C 2.166 178.808 176.600 0.070 0.000 1.049 147 K CA 1.669 58.009 56.287 0.090 0.000 0.931 147 K CB -0.175 32.357 32.500 0.053 0.000 0.714 147 K HN 0.372 nan 8.250 nan 0.000 0.440 148 E N 0.556 120.800 120.200 0.073 0.000 2.085 148 E HA -0.193 4.159 4.350 0.004 0.000 0.194 148 E C 1.741 178.370 176.600 0.049 0.000 0.994 148 E CA 1.178 57.609 56.400 0.052 0.000 0.801 148 E CB -0.015 29.714 29.700 0.049 0.000 0.743 148 E HN 0.346 nan 8.360 nan 0.000 0.453 149 L N -0.462 120.802 121.223 0.068 0.000 2.599 149 L HA 0.167 4.510 4.340 0.004 0.000 0.230 149 L C 1.406 178.305 176.870 0.049 0.000 1.141 149 L CA 0.394 55.261 54.840 0.046 0.000 0.877 149 L CB 0.118 42.199 42.059 0.036 0.000 1.009 149 L HN 0.400 nan 8.230 nan 0.000 0.447 150 G N 0.319 109.154 108.800 0.059 0.000 2.160 150 G HA2 -0.351 3.611 3.960 0.004 0.000 0.251 150 G HA3 -0.351 3.611 3.960 0.004 0.000 0.251 150 G C 0.114 175.058 174.900 0.073 0.000 1.008 150 G CA -0.168 44.961 45.100 0.047 0.000 0.724 150 G HN 0.258 nan 8.290 nan 0.000 0.514 151 F N 2.205 122.095 119.950 -0.100 0.000 2.567 151 F HA 0.402 4.932 4.527 0.005 0.000 0.352 151 F C 1.623 177.364 175.800 -0.099 0.000 1.229 151 F CA -0.661 57.229 58.000 -0.184 0.000 1.228 151 F CB 0.480 39.224 39.000 -0.428 0.000 1.568 151 F HN 0.257 nan 8.300 nan 0.000 0.634 152 Q N 3.249 122.858 119.800 -0.318 0.000 2.062 152 Q HA -0.077 4.265 4.340 0.004 0.000 0.209 152 Q C 0.479 176.237 176.000 -0.405 0.000 0.996 152 Q CA 1.857 57.501 55.803 -0.264 0.000 0.859 152 Q CB -0.294 28.357 28.738 -0.145 0.000 0.920 152 Q HN 0.708 nan 8.270 nan 0.000 0.415 153 G N 0.000 108.390 108.800 -0.684 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 44.714 45.100 -0.643 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925