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 2o5s_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 3.833 3.960 -0.211 0.000 0.244 1 G C 0.000 174.854 174.900 -0.077 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 1.219 122.358 121.223 -0.139 0.000 2.334 2 L HA 0.651 4.864 4.340 -0.211 0.000 0.275 2 L C 1.284 178.057 176.870 -0.162 0.000 1.036 2 L CA -0.493 54.114 54.840 -0.389 0.000 0.807 2 L CB 1.757 43.075 42.059 -1.235 0.000 1.231 2 L HN 0.832 nan 8.230 nan 0.000 0.438 3 S N -0.087 115.533 115.700 -0.133 0.000 2.608 3 S HA 0.111 4.454 4.470 -0.211 0.000 0.261 3 S C 0.656 175.314 174.600 0.096 0.000 1.314 3 S CA -0.509 57.691 58.200 0.001 0.000 0.992 3 S CB 0.565 63.755 63.200 -0.016 0.000 0.935 3 S HN 0.630 nan 8.310 nan 0.000 0.564 4 D N 1.858 122.353 120.400 0.157 0.000 2.123 4 D HA -0.066 4.447 4.640 -0.211 0.000 0.196 4 D C 2.102 178.494 176.300 0.153 0.000 0.992 4 D CA 1.735 55.859 54.000 0.206 0.000 0.833 4 D CB -1.057 39.823 40.800 0.132 0.000 0.954 4 D HN 0.794 nan 8.370 nan 0.000 0.455 5 G N 0.935 109.781 108.800 0.076 0.000 2.440 5 G HA2 -0.271 3.562 3.960 -0.211 0.000 0.218 5 G HA3 -0.271 3.562 3.960 -0.211 0.000 0.218 5 G C 1.558 176.475 174.900 0.028 0.000 1.154 5 G CA 0.622 45.751 45.100 0.048 0.000 0.767 5 G HN 0.306 nan 8.290 nan 0.000 0.552 6 E N -0.384 119.796 120.200 -0.032 0.000 2.047 6 E HA -0.133 4.090 4.350 -0.211 0.000 0.191 6 E C 2.216 178.754 176.600 -0.103 0.000 0.987 6 E CA 0.816 57.142 56.400 -0.124 0.000 0.799 6 E CB -0.225 29.321 29.700 -0.256 0.000 0.752 6 E HN 0.709 nan 8.360 nan 0.000 0.449 7 W N 1.533 122.839 121.300 0.010 0.000 2.342 7 W HA -0.201 4.296 4.660 -0.271 0.000 0.297 7 W C 2.588 179.116 176.519 0.014 0.000 1.213 7 W CA 0.948 58.298 57.345 0.008 0.000 1.251 7 W CB -0.074 29.389 29.460 0.004 0.000 1.136 7 W HN 0.176 nan 8.180 nan 0.000 0.526 8 Q N 0.249 120.194 119.800 0.242 0.000 2.084 8 Q HA -0.261 3.952 4.340 -0.211 0.000 0.202 8 Q C 2.242 178.315 176.000 0.122 0.000 0.978 8 Q CA 1.542 57.437 55.803 0.154 0.000 0.844 8 Q CB -0.233 28.568 28.738 0.105 0.000 0.898 8 Q HN 0.380 nan 8.270 nan 0.000 0.426 9 Q N -0.541 119.316 119.800 0.094 0.000 2.084 9 Q HA -0.144 4.069 4.340 -0.211 0.000 0.202 9 Q C 2.244 178.314 176.000 0.116 0.000 0.978 9 Q CA 1.592 57.443 55.803 0.080 0.000 0.844 9 Q CB -0.057 28.705 28.738 0.041 0.000 0.898 9 Q HN 0.304 nan 8.270 nan 0.000 0.426 10 V N 1.510 121.501 119.914 0.128 0.000 2.287 10 V HA -0.267 3.726 4.120 -0.211 0.000 0.248 10 V C 2.278 178.497 176.094 0.209 0.000 1.053 10 V CA 1.653 64.053 62.300 0.167 0.000 1.027 10 V CB -0.529 31.406 31.823 0.187 0.000 0.646 10 V HN 0.331 nan 8.190 nan 0.000 0.447 11 L N 0.045 121.391 121.223 0.206 0.000 2.313 11 L HA -0.078 4.135 4.340 -0.211 0.000 0.214 11 L C 2.416 179.386 176.870 0.167 0.000 1.119 11 L CA 1.118 56.073 54.840 0.192 0.000 0.809 11 L CB -0.690 41.453 42.059 0.140 0.000 0.933 11 L HN 0.482 nan 8.230 nan 0.000 0.449 12 N N 0.566 119.341 118.700 0.124 0.000 2.106 12 N HA -0.147 4.466 4.740 -0.211 0.000 0.188 12 N C 1.839 177.377 175.510 0.047 0.000 1.029 12 N CA 1.309 54.404 53.050 0.075 0.000 0.848 12 N CB 0.211 38.734 38.487 0.060 0.000 1.007 12 N HN 0.064 nan 8.380 nan 0.000 0.423 13 V N 0.804 120.763 119.914 0.075 0.000 2.332 13 V HA -0.216 3.777 4.120 -0.211 0.000 0.248 13 V C 2.108 178.174 176.094 -0.046 0.000 1.055 13 V CA 1.478 63.778 62.300 0.000 0.000 1.038 13 V CB -0.757 31.116 31.823 0.083 0.000 0.651 13 V HN 0.533 nan 8.190 nan 0.000 0.450 14 W N 1.004 122.237 121.300 -0.113 0.000 2.392 14 W HA -0.121 4.421 4.660 -0.197 0.000 0.279 14 W C 2.152 178.577 176.519 -0.156 0.000 1.225 14 W CA 1.281 58.544 57.345 -0.136 0.000 1.233 14 W CB -0.316 29.100 29.460 -0.074 0.000 1.122 14 W HN 0.398 nan 8.180 nan 0.000 0.561 15 G N 0.989 109.760 108.800 -0.049 0.000 2.450 15 G HA2 -0.315 3.518 3.960 -0.211 0.000 0.220 15 G HA3 -0.315 3.518 3.960 -0.211 0.000 0.220 15 G C 1.551 176.297 174.900 -0.256 0.000 1.130 15 G CA 1.040 46.067 45.100 -0.122 0.000 0.760 15 G HN 0.264 nan 8.290 nan 0.000 0.557 16 K N -0.056 120.140 120.400 -0.340 0.000 2.057 16 K HA 0.011 4.204 4.320 -0.211 0.000 0.206 16 K C 2.552 178.798 176.600 -0.591 0.000 1.050 16 K CA 1.018 57.044 56.287 -0.434 0.000 0.935 16 K CB -0.324 31.759 32.500 -0.696 0.000 0.715 16 K HN 0.205 nan 8.250 nan 0.000 0.439 17 V N 2.149 121.515 119.914 -0.913 0.000 2.332 17 V HA -0.246 3.747 4.120 -0.211 0.000 0.248 17 V C 1.924 177.480 176.094 -0.896 0.000 1.055 17 V CA 1.835 63.313 62.300 -1.369 0.000 1.038 17 V CB -0.465 30.316 31.823 -1.736 0.000 0.651 17 V HN 0.338 nan 8.190 nan 0.000 0.450 18 E N 0.110 119.901 120.200 -0.681 0.000 2.338 18 E HA -0.123 4.100 4.350 -0.211 0.000 0.197 18 E C 2.217 178.691 176.600 -0.210 0.000 1.007 18 E CA 0.953 57.135 56.400 -0.364 0.000 0.849 18 E CB -0.252 29.317 29.700 -0.219 0.000 0.774 18 E HN 0.627 nan 8.360 nan 0.000 0.506 19 A N 1.248 123.949 122.820 -0.199 0.000 2.015 19 A HA -0.135 4.058 4.320 -0.211 0.000 0.219 19 A C 0.999 178.559 177.584 -0.040 0.000 1.163 19 A CA 1.165 53.150 52.037 -0.087 0.000 0.646 19 A CB 0.270 19.240 19.000 -0.050 0.000 0.806 19 A HN 0.114 nan 8.150 nan 0.000 0.448 20 D N -1.850 118.529 120.400 -0.035 0.000 2.823 20 D HA 0.201 4.714 4.640 -0.211 0.000 0.255 20 D C 0.301 176.644 176.300 0.071 0.000 1.257 20 D CA -0.443 53.587 54.000 0.049 0.000 0.803 20 D CB -0.289 40.576 40.800 0.108 0.000 1.384 20 D HN 0.101 nan 8.370 nan 0.000 0.541 21 I N 1.760 122.302 120.570 -0.048 0.000 2.202 21 I HA -0.064 3.979 4.170 -0.211 0.000 0.242 21 I C 2.045 178.154 176.117 -0.014 0.000 1.091 21 I CA 1.689 62.936 61.300 -0.088 0.000 1.368 21 I CB 0.245 38.191 38.000 -0.090 0.000 1.058 21 I HN 0.335 nan 8.210 nan 0.000 0.410 22 A N 0.467 123.286 122.820 -0.002 0.000 1.908 22 A HA -0.143 4.050 4.320 -0.211 0.000 0.218 22 A C 2.369 179.946 177.584 -0.012 0.000 1.181 22 A CA 1.835 53.871 52.037 -0.001 0.000 0.627 22 A CB -1.748 17.254 19.000 0.003 0.000 0.818 22 A HN 0.538 nan 8.150 nan 0.000 0.445 23 G N -1.264 107.531 108.800 -0.009 0.000 2.421 23 G HA2 -0.220 3.613 3.960 -0.211 0.000 0.216 23 G HA3 -0.220 3.613 3.960 -0.211 0.000 0.216 23 G C 1.374 176.206 174.900 -0.114 0.000 1.171 23 G CA 1.299 46.358 45.100 -0.068 0.000 0.775 23 G HN 0.680 nan 8.290 nan 0.000 0.543 24 H N 0.234 119.232 119.070 -0.121 0.000 2.353 24 H HA 0.012 4.441 4.556 -0.210 0.000 0.300 24 H C 2.828 178.085 175.328 -0.119 0.000 1.090 24 H CA 1.458 57.424 56.048 -0.136 0.000 1.327 24 H CB -0.427 29.219 29.762 -0.194 0.000 1.383 24 H HN 0.360 nan 8.280 nan 0.000 0.508 25 G N -0.054 108.755 108.800 0.015 0.000 2.421 25 G HA2 -0.316 3.517 3.960 -0.211 0.000 0.216 25 G HA3 -0.316 3.517 3.960 -0.211 0.000 0.216 25 G C 1.577 176.428 174.900 -0.081 0.000 1.171 25 G CA 0.786 45.870 45.100 -0.027 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 Q N 0.227 119.975 119.800 -0.088 0.000 2.030 26 Q HA -0.174 4.039 4.340 -0.211 0.000 0.204 26 Q C 2.398 178.304 176.000 -0.157 0.000 0.986 26 Q CA 1.848 57.573 55.803 -0.130 0.000 0.843 26 Q CB -0.236 28.442 28.738 -0.101 0.000 0.904 26 Q HN 0.636 nan 8.270 nan 0.000 0.420 27 E N -0.430 119.689 120.200 -0.134 0.000 2.110 27 E HA -0.152 4.071 4.350 -0.211 0.000 0.193 27 E C 2.142 178.673 176.600 -0.115 0.000 0.988 27 E CA 1.253 57.577 56.400 -0.127 0.000 0.804 27 E CB 0.073 29.689 29.700 -0.139 0.000 0.745 27 E HN 0.221 nan 8.360 nan 0.000 0.458 28 V N 1.580 121.434 119.914 -0.100 0.000 2.295 28 V HA -0.265 3.728 4.120 -0.211 0.000 0.246 28 V C 2.317 178.291 176.094 -0.200 0.000 1.049 28 V CA 1.540 63.790 62.300 -0.083 0.000 1.024 28 V CB -0.403 31.402 31.823 -0.030 0.000 0.648 28 V HN 0.261 nan 8.190 nan 0.000 0.447 29 L N -0.866 120.165 121.223 -0.321 0.000 2.093 29 L HA -0.143 4.070 4.340 -0.211 0.000 0.208 29 L C 2.335 178.703 176.870 -0.837 0.000 1.085 29 L CA 1.500 55.917 54.840 -0.703 0.000 0.755 29 L CB -0.453 41.141 42.059 -0.775 0.000 0.904 29 L HN 0.269 nan 8.230 nan 0.000 0.435 30 I N -0.419 119.891 120.570 -0.434 0.000 2.226 30 I HA -0.292 3.751 4.170 -0.211 0.000 0.245 30 I C 2.805 178.820 176.117 -0.170 0.000 1.100 30 I CA 0.958 62.116 61.300 -0.236 0.000 1.374 30 I CB -0.246 37.673 38.000 -0.134 0.000 1.057 30 I HN 0.220 nan 8.210 nan 0.000 0.413 31 R N 1.365 121.770 120.500 -0.158 0.000 2.083 31 R HA -0.214 3.999 4.340 -0.211 0.000 0.237 31 R C 2.172 178.416 176.300 -0.094 0.000 1.137 31 R CA 1.677 57.708 56.100 -0.114 0.000 0.951 31 R CB -0.842 29.419 30.300 -0.065 0.000 0.851 31 R HN 0.226 nan 8.270 nan 0.000 0.434 32 L N -0.355 120.797 121.223 -0.118 0.000 2.012 32 L HA -0.117 4.096 4.340 -0.211 0.000 0.210 32 L C 1.898 178.825 176.870 0.096 0.000 1.073 32 L CA 1.844 56.679 54.840 -0.008 0.000 0.748 32 L CB -0.673 41.313 42.059 -0.121 0.000 0.891 32 L HN 0.167 nan 8.230 nan 0.000 0.431 33 F N -0.292 119.636 119.950 -0.037 0.000 2.206 33 F HA -0.110 4.290 4.527 -0.211 0.000 0.298 33 F C 2.733 178.478 175.800 -0.092 0.000 1.090 33 F CA 1.418 59.381 58.000 -0.062 0.000 1.323 33 F CB -1.885 37.047 39.000 -0.114 0.000 1.028 33 F HN 0.332 nan 8.300 nan 0.000 0.492 34 T N -2.758 111.839 114.554 0.072 0.000 2.896 34 T HA 0.028 4.251 4.350 -0.211 0.000 0.263 34 T C 2.336 176.947 174.700 -0.148 0.000 1.050 34 T CA 1.141 63.219 62.100 -0.037 0.000 1.140 34 T CB -1.031 67.804 68.868 -0.056 0.000 0.877 34 T HN 0.223 nan 8.240 nan 0.000 0.457 35 G N 0.450 109.106 108.800 -0.239 0.000 2.448 35 G HA2 -0.005 3.828 3.960 -0.211 0.000 0.218 35 G HA3 -0.005 3.828 3.960 -0.211 0.000 0.218 35 G C 0.633 174.993 174.900 -0.901 0.000 1.135 35 G CA 0.161 44.926 45.100 -0.559 0.000 0.784 35 G HN 0.704 nan 8.290 nan 0.000 0.543 36 H N -0.544 118.394 119.070 -0.222 0.000 2.538 36 H HA 0.196 4.625 4.556 -0.210 0.000 0.239 36 H C -2.129 173.133 175.328 -0.111 0.000 1.401 36 H CA -1.295 54.584 56.048 -0.281 0.000 1.499 36 H CB 1.770 31.176 29.762 -0.594 0.000 1.624 36 H HN 0.096 nan 8.280 nan 0.000 0.524 37 P HA -0.204 nan 4.420 nan 0.000 0.221 37 P C 1.817 179.136 177.300 0.031 0.000 1.145 37 P CA 1.113 64.220 63.100 0.012 0.000 0.795 37 P CB 0.399 32.089 31.700 -0.015 0.000 0.775 38 E N -0.067 120.161 120.200 0.047 0.000 2.204 38 E HA -0.194 4.029 4.350 -0.211 0.000 0.195 38 E C 1.454 178.098 176.600 0.073 0.000 0.990 38 E CA 2.128 58.580 56.400 0.086 0.000 0.821 38 E CB -1.657 28.138 29.700 0.159 0.000 0.750 38 E HN 0.324 nan 8.360 nan 0.000 0.477 39 T N -0.264 114.281 114.554 -0.014 0.000 2.867 39 T HA -0.104 4.119 4.350 -0.211 0.000 0.268 39 T C 2.042 176.936 174.700 0.324 0.000 1.057 39 T CA 0.963 63.109 62.100 0.077 0.000 1.136 39 T CB -0.448 68.500 68.868 0.132 0.000 0.874 39 T HN 0.131 nan 8.240 nan 0.000 0.466 40 L N 1.316 122.603 121.223 0.106 0.000 2.131 40 L HA -0.002 4.211 4.340 -0.211 0.000 0.210 40 L C 2.378 179.269 176.870 0.034 0.000 1.092 40 L CA 1.710 56.406 54.840 -0.240 0.000 0.759 40 L CB -0.631 41.143 42.059 -0.475 0.000 0.903 40 L HN 0.111 nan 8.230 nan 0.000 0.435 41 E N -0.177 120.073 120.200 0.084 0.000 2.338 41 E HA -0.147 4.076 4.350 -0.211 0.000 0.197 41 E C 1.860 178.533 176.600 0.121 0.000 1.007 41 E CA 0.514 56.969 56.400 0.092 0.000 0.849 41 E CB -0.165 29.591 29.700 0.093 0.000 0.774 41 E HN 0.473 nan 8.360 nan 0.000 0.506 42 K N -0.083 120.419 120.400 0.171 0.000 2.439 42 K HA 0.013 4.206 4.320 -0.211 0.000 0.197 42 K C 0.178 176.699 176.600 -0.133 0.000 1.041 42 K CA 0.201 56.515 56.287 0.045 0.000 0.970 42 K CB -0.067 32.467 32.500 0.057 0.000 0.773 42 K HN 0.083 nan 8.250 nan 0.000 0.479 43 F N 1.667 121.631 119.950 0.023 0.000 2.293 43 F HA 0.155 4.554 4.527 -0.213 0.000 0.370 43 F C 1.061 176.802 175.800 -0.099 0.000 1.090 43 F CA -0.777 57.195 58.000 -0.046 0.000 1.133 43 F CB 1.029 40.060 39.000 0.051 0.000 1.360 43 F HN -0.156 nan 8.300 nan 0.000 0.489 44 D N 1.725 122.138 120.400 0.022 0.000 2.149 44 D HA -0.224 4.289 4.640 -0.211 0.000 0.194 44 D C 2.004 178.291 176.300 -0.023 0.000 1.001 44 D CA 1.528 55.527 54.000 -0.001 0.000 0.849 44 D CB 0.076 40.861 40.800 -0.024 0.000 0.939 44 D HN 0.559 nan 8.370 nan 0.000 0.449 45 K N -0.612 119.701 120.400 -0.144 0.000 2.487 45 K HA 0.003 4.196 4.320 -0.211 0.000 0.192 45 K C 0.681 177.110 176.600 -0.285 0.000 1.027 45 K CA 0.501 56.632 56.287 -0.261 0.000 1.054 45 K CB 0.068 32.295 32.500 -0.454 0.000 0.824 45 K HN 0.055 nan 8.250 nan 0.000 0.510 46 F N 1.639 121.630 119.950 0.068 0.000 2.767 46 F HA 0.234 4.634 4.527 -0.213 0.000 0.323 46 F C 1.288 176.892 175.800 -0.326 0.000 1.091 46 F CA -0.697 57.191 58.000 -0.185 0.000 1.192 46 F CB 0.571 39.355 39.000 -0.360 0.000 1.056 46 F HN -0.017 nan 8.300 nan 0.000 0.571 47 K N 0.427 120.827 120.400 0.001 0.000 2.442 47 K HA -0.168 4.025 4.320 -0.211 0.000 0.198 47 K C 1.308 177.883 176.600 -0.042 0.000 1.042 47 K CA 1.814 58.070 56.287 -0.051 0.000 0.958 47 K CB -0.937 31.565 32.500 0.003 0.000 0.766 47 K HN 0.475 nan 8.250 nan 0.000 0.474 48 H N 0.306 119.382 119.070 0.010 0.000 2.546 48 H HA 0.135 4.564 4.556 -0.212 0.000 0.277 48 H C 0.261 175.596 175.328 0.012 0.000 1.004 48 H CA 0.012 56.067 56.048 0.011 0.000 1.231 48 H CB -0.242 29.531 29.762 0.019 0.000 1.382 48 H HN 0.034 nan 8.280 nan 0.000 0.580 49 L N 2.052 122.942 121.223 -0.554 0.000 2.407 49 L HA 0.119 4.332 4.340 -0.211 0.000 0.282 49 L C 0.595 177.365 176.870 -0.166 0.000 1.110 49 L CA -0.312 54.313 54.840 -0.359 0.000 0.863 49 L CB 0.828 42.661 42.059 -0.377 0.000 1.207 49 L HN 0.254 nan 8.230 nan 0.000 0.454 50 K N 0.977 121.330 120.400 -0.078 0.000 2.334 50 K HA 0.139 4.332 4.320 -0.211 0.000 0.195 50 K C 0.733 177.308 176.600 -0.041 0.000 1.045 50 K CA 0.344 56.603 56.287 -0.047 0.000 1.004 50 K CB 0.439 32.930 32.500 -0.015 0.000 0.837 50 K HN 0.681 nan 8.250 nan 0.000 0.510 51 T N -2.900 111.631 114.554 -0.038 0.000 2.906 51 T HA 0.288 4.511 4.350 -0.211 0.000 0.295 51 T C 0.941 175.622 174.700 -0.032 0.000 1.075 51 T CA -0.825 61.257 62.100 -0.030 0.000 1.005 51 T CB 2.616 71.473 68.868 -0.018 0.000 1.136 51 T HN 0.019 nan 8.240 nan 0.000 0.498 52 E N 0.645 120.828 120.200 -0.028 0.000 2.110 52 E HA -0.129 4.094 4.350 -0.211 0.000 0.193 52 E C 2.202 178.786 176.600 -0.027 0.000 0.988 52 E CA 1.340 57.724 56.400 -0.028 0.000 0.804 52 E CB -0.470 29.212 29.700 -0.030 0.000 0.745 52 E HN 0.770 nan 8.360 nan 0.000 0.458 53 A N 1.146 123.953 122.820 -0.021 0.000 1.883 53 A HA -0.258 3.935 4.320 -0.211 0.000 0.217 53 A C 1.935 179.513 177.584 -0.010 0.000 1.186 53 A CA 1.834 53.862 52.037 -0.015 0.000 0.624 53 A CB -0.584 18.410 19.000 -0.010 0.000 0.822 53 A HN 0.350 nan 8.150 nan 0.000 0.444 54 E N -0.669 119.527 120.200 -0.007 0.000 2.110 54 E HA -0.195 4.028 4.350 -0.211 0.000 0.193 54 E C 2.111 178.706 176.600 -0.008 0.000 0.988 54 E CA 1.526 57.929 56.400 0.006 0.000 0.804 54 E CB -0.293 29.413 29.700 0.009 0.000 0.745 54 E HN 0.681 nan 8.360 nan 0.000 0.458 55 M N 0.450 120.029 119.600 -0.035 0.000 2.086 55 M HA -0.170 4.184 4.480 -0.211 0.000 0.261 55 M C 2.334 178.604 176.300 -0.049 0.000 1.067 55 M CA 1.257 56.526 55.300 -0.053 0.000 1.116 55 M CB -0.144 32.434 32.600 -0.037 0.000 1.348 55 M HN -0.137 nan 8.290 nan 0.000 0.407 56 K N 0.816 121.192 120.400 -0.039 0.000 2.147 56 K HA -0.047 4.146 4.320 -0.211 0.000 0.205 56 K C 1.609 178.195 176.600 -0.023 0.000 1.049 56 K CA 1.574 57.838 56.287 -0.039 0.000 0.936 56 K CB -0.257 32.221 32.500 -0.037 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N -0.437 122.380 122.820 -0.005 0.000 2.218 57 A HA 0.103 4.296 4.320 -0.211 0.000 0.209 57 A C 0.766 178.369 177.584 0.033 0.000 1.168 57 A CA 0.288 52.332 52.037 0.012 0.000 0.804 57 A CB -0.161 18.850 19.000 0.019 0.000 0.834 57 A HN 0.213 nan 8.150 nan 0.000 0.482 58 S N 0.586 116.306 115.700 0.034 0.000 2.422 58 S HA 0.184 4.527 4.470 -0.211 0.000 0.283 58 S C 0.794 175.436 174.600 0.070 0.000 1.163 58 S CA -0.487 57.760 58.200 0.078 0.000 1.054 58 S CB 0.214 63.470 63.200 0.094 0.000 0.967 58 S HN 0.391 nan 8.310 nan 0.000 0.499 59 E N 3.731 123.982 120.200 0.085 0.000 2.208 59 E HA -0.106 4.117 4.350 -0.211 0.000 0.193 59 E C 1.200 177.872 176.600 0.120 0.000 0.988 59 E CA 0.888 57.335 56.400 0.078 0.000 0.828 59 E CB -0.156 29.584 29.700 0.066 0.000 0.763 59 E HN 0.831 nan 8.360 nan 0.000 0.478 60 D N 0.496 121.008 120.400 0.187 0.000 2.183 60 D HA -0.078 4.435 4.640 -0.211 0.000 0.203 60 D C 2.037 178.567 176.300 0.383 0.000 0.969 60 D CA 0.300 54.471 54.000 0.284 0.000 0.842 60 D CB 0.031 41.029 40.800 0.330 0.000 0.957 60 D HN 0.094 nan 8.370 nan 0.000 0.484 61 L N 0.098 121.451 121.223 0.217 0.000 2.046 61 L HA -0.132 4.081 4.340 -0.211 0.000 0.208 61 L C 2.264 179.120 176.870 -0.024 0.000 1.077 61 L CA 1.267 56.011 54.840 -0.160 0.000 0.747 61 L CB -0.193 41.630 42.059 -0.394 0.000 0.896 61 L HN -0.052 nan 8.230 nan 0.000 0.432 62 K N -0.018 120.390 120.400 0.014 0.000 2.057 62 K HA -0.277 3.916 4.320 -0.211 0.000 0.207 62 K C 2.230 178.867 176.600 0.061 0.000 1.049 62 K CA 1.848 58.143 56.287 0.014 0.000 0.931 62 K CB -0.069 32.440 32.500 0.014 0.000 0.714 62 K HN 0.272 nan 8.250 nan 0.000 0.440 63 K N -0.068 120.402 120.400 0.117 0.000 2.032 63 K HA -0.252 3.941 4.320 -0.211 0.000 0.209 63 K C 2.142 178.850 176.600 0.179 0.000 1.048 63 K CA 1.903 58.274 56.287 0.139 0.000 0.927 63 K CB -0.256 32.343 32.500 0.165 0.000 0.712 63 K HN 0.171 nan 8.250 nan 0.000 0.441 64 H N -0.416 118.769 119.070 0.191 0.000 2.353 64 H HA -0.035 4.394 4.556 -0.211 0.000 0.300 64 H C 1.844 177.255 175.328 0.138 0.000 1.090 64 H CA 2.111 58.297 56.048 0.230 0.000 1.327 64 H CB -0.553 29.469 29.762 0.432 0.000 1.383 64 H HN 0.410 nan 8.280 nan 0.000 0.508 65 G N -1.249 107.575 108.800 0.040 0.000 2.442 65 G HA2 -0.284 3.549 3.960 -0.211 0.000 0.219 65 G HA3 -0.284 3.549 3.960 -0.211 0.000 0.219 65 G C 1.769 176.648 174.900 -0.034 0.000 1.141 65 G CA 1.337 46.414 45.100 -0.038 0.000 0.763 65 G HN 0.459 nan 8.290 nan 0.000 0.554 66 T N 0.825 115.376 114.554 -0.005 0.000 2.684 66 T HA -0.132 4.091 4.350 -0.211 0.000 0.267 66 T C 2.535 177.236 174.700 0.001 0.000 1.036 66 T CA 1.297 63.402 62.100 0.007 0.000 1.148 66 T CB -0.315 68.569 68.868 0.026 0.000 0.863 66 T HN 0.071 nan 8.240 nan 0.000 0.436 67 V N 1.136 121.031 119.914 -0.031 0.000 2.295 67 V HA -0.159 3.834 4.120 -0.211 0.000 0.246 67 V C 2.664 178.728 176.094 -0.050 0.000 1.049 67 V CA 1.397 63.676 62.300 -0.034 0.000 1.024 67 V CB -0.707 31.088 31.823 -0.047 0.000 0.648 67 V HN 0.315 nan 8.190 nan 0.000 0.447 68 V N -0.319 119.510 119.914 -0.142 0.000 2.261 68 V HA -0.246 3.747 4.120 -0.211 0.000 0.246 68 V C 2.260 178.375 176.094 0.036 0.000 1.047 68 V CA 2.025 64.294 62.300 -0.051 0.000 1.015 68 V CB -0.506 31.280 31.823 -0.062 0.000 0.642 68 V HN 0.434 nan 8.190 nan 0.000 0.446 69 L N -0.506 120.755 121.223 0.063 0.000 2.217 69 L HA -0.112 4.101 4.340 -0.211 0.000 0.211 69 L C 2.563 179.587 176.870 0.258 0.000 1.107 69 L CA 1.448 56.404 54.840 0.193 0.000 0.783 69 L CB -0.874 41.267 42.059 0.136 0.000 0.919 69 L HN 0.388 nan 8.230 nan 0.000 0.442 70 T N 0.123 114.760 114.554 0.140 0.000 2.746 70 T HA -0.139 4.084 4.350 -0.211 0.000 0.267 70 T C 2.049 176.797 174.700 0.079 0.000 1.039 70 T CA 1.322 63.499 62.100 0.128 0.000 1.142 70 T CB -0.094 68.821 68.868 0.078 0.000 0.866 70 T HN 0.441 nan 8.240 nan 0.000 0.444 71 A N 1.362 124.213 122.820 0.052 0.000 1.877 71 A HA -0.008 4.185 4.320 -0.211 0.000 0.216 71 A C 2.231 179.785 177.584 -0.050 0.000 1.186 71 A CA 1.277 53.328 52.037 0.024 0.000 0.620 71 A CB -0.845 18.188 19.000 0.055 0.000 0.822 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.238 121.405 121.223 -0.093 0.000 2.046 72 L HA -0.031 4.182 4.340 -0.211 0.000 0.208 72 L C 2.377 178.959 176.870 -0.481 0.000 1.077 72 L CA 2.371 57.022 54.840 -0.316 0.000 0.747 72 L CB -1.150 40.714 42.059 -0.324 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.135 107.442 108.800 -0.371 0.000 2.418 73 G HA2 -0.206 3.627 3.960 -0.211 0.000 0.217 73 G HA3 -0.206 3.627 3.960 -0.211 0.000 0.217 73 G C 1.539 176.222 174.900 -0.361 0.000 1.158 73 G CA 0.585 45.304 45.100 -0.635 0.000 0.771 73 G HN 0.602 nan 8.290 nan 0.000 0.545 74 G N 1.090 109.800 108.800 -0.151 0.000 2.446 74 G HA2 -0.217 3.616 3.960 -0.211 0.000 0.217 74 G HA3 -0.217 3.616 3.960 -0.211 0.000 0.217 74 G C 1.776 176.604 174.900 -0.120 0.000 1.168 74 G CA 0.902 45.944 45.100 -0.096 0.000 0.771 74 G HN 0.446 nan 8.290 nan 0.000 0.551 75 I N 0.319 120.806 120.570 -0.139 0.000 2.179 75 I HA -0.127 3.916 4.170 -0.211 0.000 0.242 75 I C 2.735 178.789 176.117 -0.105 0.000 1.088 75 I CA 0.718 61.970 61.300 -0.080 0.000 1.357 75 I CB -0.214 37.736 38.000 -0.083 0.000 1.051 75 I HN 0.133 nan 8.210 nan 0.000 0.409 76 L N 0.399 121.463 121.223 -0.265 0.000 2.083 76 L HA -0.215 3.998 4.340 -0.211 0.000 0.209 76 L C 2.332 179.049 176.870 -0.255 0.000 1.083 76 L CA 1.446 56.150 54.840 -0.228 0.000 0.752 76 L CB -0.581 41.211 42.059 -0.445 0.000 0.899 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.227 120.018 120.400 -0.260 0.000 2.442 77 K HA -0.094 4.099 4.320 -0.211 0.000 0.198 77 K C 1.694 178.154 176.600 -0.233 0.000 1.042 77 K CA 0.495 56.656 56.287 -0.210 0.000 0.958 77 K CB 0.093 32.509 32.500 -0.140 0.000 0.766 77 K HN 0.106 nan 8.250 nan 0.000 0.474 78 K N 0.887 121.156 120.400 -0.219 0.000 2.432 78 K HA 0.009 4.202 4.320 -0.211 0.000 0.196 78 K C 0.002 176.379 176.600 -0.372 0.000 1.038 78 K CA 0.367 56.538 56.287 -0.193 0.000 0.986 78 K CB 0.109 32.576 32.500 -0.055 0.000 0.782 78 K HN 0.091 nan 8.250 nan 0.000 0.485 79 K N 0.017 119.947 120.400 -0.784 0.000 3.148 79 K HA -0.251 3.943 4.320 -0.211 0.000 0.267 79 K C 0.670 176.613 176.600 -1.095 0.000 0.996 79 K CA 0.305 55.507 56.287 -1.809 0.000 0.737 79 K CB -1.963 29.619 32.500 -1.530 0.000 1.308 79 K HN 0.503 nan 8.250 nan 0.000 0.470 80 G N -0.321 108.113 108.800 -0.610 0.000 2.241 80 G HA2 -0.321 3.512 3.960 -0.211 0.000 0.244 80 G HA3 -0.321 3.512 3.960 -0.211 0.000 0.244 80 G C -0.037 174.345 174.900 -0.863 0.000 0.998 80 G CA 0.456 45.227 45.100 -0.548 0.000 0.621 80 G HN 0.602 nan 8.290 nan 0.000 0.519 81 H N 1.127 119.948 119.070 -0.415 0.000 2.640 81 H HA 0.449 4.993 4.556 -0.020 0.000 0.220 81 H C 1.322 176.559 175.328 -0.150 0.000 1.852 81 H CA 0.496 56.389 56.048 -0.259 0.000 1.275 81 H CB -0.521 29.129 29.762 -0.186 0.000 1.675 81 H HN 0.789 nan 8.280 nan 0.000 0.523 82 H N -1.040 118.035 119.070 0.010 0.000 2.662 82 H HA 0.128 4.601 4.556 -0.138 0.000 0.268 82 H C 1.253 176.592 175.328 0.019 0.000 1.152 82 H CA -0.033 56.022 56.048 0.011 0.000 1.072 82 H CB 0.604 30.374 29.762 0.013 0.000 1.660 82 H HN 0.338 nan 8.280 nan 0.000 0.584 83 E N 2.697 123.027 120.200 0.217 0.000 2.070 83 E HA -0.208 4.015 4.350 -0.211 0.000 0.197 83 E C 2.313 178.972 176.600 0.098 0.000 1.004 83 E CA 2.203 58.695 56.400 0.153 0.000 0.805 83 E CB -0.258 29.494 29.700 0.087 0.000 0.744 83 E HN 0.535 nan 8.360 nan 0.000 0.451 84 A N 0.004 122.871 122.820 0.080 0.000 1.930 84 A HA -0.145 4.048 4.320 -0.211 0.000 0.217 84 A C 2.037 179.653 177.584 0.053 0.000 1.175 84 A CA 1.735 53.804 52.037 0.054 0.000 0.627 84 A CB -0.533 18.492 19.000 0.041 0.000 0.815 84 A HN 0.296 nan 8.150 nan 0.000 0.443 85 E N -0.543 119.696 120.200 0.066 0.000 2.112 85 E HA -0.009 4.214 4.350 -0.211 0.000 0.190 85 E C 1.904 178.527 176.600 0.039 0.000 0.979 85 E CA 0.880 57.312 56.400 0.054 0.000 0.814 85 E CB -0.207 29.528 29.700 0.058 0.000 0.762 85 E HN 0.604 nan 8.360 nan 0.000 0.460 86 L N 0.440 121.674 121.223 0.018 0.000 2.127 86 L HA -0.000 4.213 4.340 -0.211 0.000 0.203 86 L C 2.220 179.070 176.870 -0.033 0.000 1.080 86 L CA 1.036 55.841 54.840 -0.058 0.000 0.768 86 L CB -0.050 41.879 42.059 -0.218 0.000 0.924 86 L HN -0.016 nan 8.230 nan 0.000 0.444 87 K N 0.336 120.740 120.400 0.006 0.000 2.020 87 K HA -0.177 4.016 4.320 -0.211 0.000 0.212 87 K C -0.617 175.998 176.600 0.024 0.000 1.050 87 K CA 2.079 58.374 56.287 0.013 0.000 0.929 87 K CB -1.099 31.416 32.500 0.025 0.000 0.714 87 K HN 0.299 nan 8.250 nan 0.000 0.443 88 P HA -0.170 nan 4.420 nan 0.000 0.218 88 P C 1.649 178.999 177.300 0.083 0.000 1.149 88 P CA 1.234 64.361 63.100 0.046 0.000 0.817 88 P CB -0.050 31.678 31.700 0.048 0.000 0.785 89 L N -0.591 120.687 121.223 0.091 0.000 2.027 89 L HA -0.122 4.091 4.340 -0.211 0.000 0.206 89 L C 2.722 179.688 176.870 0.161 0.000 1.074 89 L CA 1.625 56.556 54.840 0.152 0.000 0.745 89 L CB -1.075 41.027 42.059 0.071 0.000 0.898 89 L HN -0.038 nan 8.230 nan 0.000 0.433 90 A N -0.490 122.360 122.820 0.050 0.000 1.908 90 A HA -0.272 3.921 4.320 -0.211 0.000 0.218 90 A C 2.139 179.828 177.584 0.174 0.000 1.181 90 A CA 1.691 53.794 52.037 0.109 0.000 0.627 90 A CB -0.475 18.543 19.000 0.030 0.000 0.818 90 A HN 0.512 nan 8.150 nan 0.000 0.445 91 Q N -0.210 119.632 119.800 0.071 0.000 2.123 91 Q HA -0.120 4.093 4.340 -0.211 0.000 0.199 91 Q C 2.502 178.453 176.000 -0.083 0.000 0.966 91 Q CA 1.717 57.508 55.803 -0.019 0.000 0.845 91 Q CB -0.260 28.465 28.738 -0.023 0.000 0.907 91 Q HN 0.863 nan 8.270 nan 0.000 0.439 92 S N -0.114 115.577 115.700 -0.015 0.000 2.383 92 S HA -0.167 4.176 4.470 -0.211 0.000 0.227 92 S C 1.533 175.975 174.600 -0.263 0.000 1.026 92 S CA 1.128 59.229 58.200 -0.165 0.000 0.981 92 S CB -0.371 62.781 63.200 -0.080 0.000 0.818 92 S HN 0.397 nan 8.310 nan 0.000 0.472 93 H N 1.716 120.767 119.070 -0.032 0.000 2.428 93 H HA 0.384 4.815 4.556 -0.209 0.000 0.296 93 H C 2.442 177.601 175.328 -0.282 0.000 1.062 93 H CA 1.244 57.321 56.048 0.048 0.000 1.350 93 H CB -0.489 29.402 29.762 0.214 0.000 1.403 93 H HN 0.582 nan 8.280 nan 0.000 0.533 94 A N -0.294 122.237 122.820 -0.480 0.000 1.855 94 A HA -0.105 4.088 4.320 -0.211 0.000 0.213 94 A C 2.284 179.197 177.584 -1.118 0.000 1.195 94 A CA 1.882 53.029 52.037 -1.485 0.000 0.610 94 A CB -0.653 17.482 19.000 -1.442 0.000 0.837 94 A HN 0.409 nan 8.150 nan 0.000 0.444 95 T N -0.956 113.240 114.554 -0.597 0.000 2.976 95 T HA 0.024 4.248 4.350 -0.211 0.000 0.257 95 T C 1.962 176.461 174.700 -0.334 0.000 1.051 95 T CA 1.414 63.274 62.100 -0.399 0.000 1.141 95 T CB 0.034 68.749 68.868 -0.256 0.000 0.881 95 T HN 0.495 nan 8.240 nan 0.000 0.461 96 K N -0.003 120.151 120.400 -0.409 0.000 2.121 96 K HA 0.002 4.195 4.320 -0.211 0.000 0.203 96 K C 2.077 178.453 176.600 -0.373 0.000 1.041 96 K CA 0.573 56.602 56.287 -0.429 0.000 0.969 96 K CB 0.117 32.248 32.500 -0.616 0.000 0.799 96 K HN 0.267 nan 8.250 nan 0.000 0.456 97 H N 1.281 120.202 119.070 -0.249 0.000 2.544 97 H HA 0.125 4.553 4.556 -0.213 0.000 0.269 97 H C -0.103 175.127 175.328 -0.163 0.000 0.970 97 H CA 0.553 56.457 56.048 -0.240 0.000 1.219 97 H CB 0.420 29.965 29.762 -0.361 0.000 1.421 97 H HN 0.100 nan 8.280 nan 0.000 0.555 98 K N 0.616 120.936 120.400 -0.133 0.000 3.257 98 K HA -0.139 4.054 4.320 -0.211 0.000 0.270 98 K C -0.606 176.094 176.600 0.167 0.000 0.984 98 K CA 0.262 56.538 56.287 -0.019 0.000 0.739 98 K CB -2.021 30.538 32.500 0.098 0.000 1.351 98 K HN 0.237 nan 8.250 nan 0.000 0.463 99 I N 1.995 122.643 120.570 0.129 0.000 2.291 99 I HA 0.187 4.230 4.170 -0.211 0.000 0.290 99 I C -1.704 174.601 176.117 0.313 0.000 1.050 99 I CA -2.922 58.505 61.300 0.213 0.000 1.245 99 I CB 0.393 38.608 38.000 0.360 0.000 1.405 99 I HN -0.063 nan 8.210 nan 0.000 0.478 100 P HA 0.089 nan 4.420 nan 0.000 0.269 100 P C 1.267 178.602 177.300 0.058 0.000 1.215 100 P CA -0.235 62.842 63.100 -0.038 0.000 0.780 100 P CB 1.384 32.821 31.700 -0.438 0.000 0.898 101 I N 1.916 122.595 120.570 0.182 0.000 2.335 101 I HA -0.276 3.767 4.170 -0.211 0.000 0.251 101 I C 2.196 178.245 176.117 -0.113 0.000 1.129 101 I CA 1.829 63.126 61.300 -0.005 0.000 1.402 101 I CB -0.470 37.483 38.000 -0.077 0.000 1.069 101 I HN 0.273 nan 8.210 nan 0.000 0.424 102 K N -0.104 120.188 120.400 -0.180 0.000 2.113 102 K HA -0.248 3.945 4.320 -0.211 0.000 0.208 102 K C 1.930 178.214 176.600 -0.526 0.000 1.047 102 K CA 1.870 57.941 56.287 -0.361 0.000 0.928 102 K CB -0.447 31.845 32.500 -0.346 0.000 0.716 102 K HN 0.367 nan 8.250 nan 0.000 0.446 103 Y N 0.361 120.423 120.300 -0.397 0.000 2.293 103 Y HA -0.045 4.378 4.550 -0.212 0.000 0.291 103 Y C 1.877 177.754 175.900 -0.039 0.000 1.137 103 Y CA 0.594 58.579 58.100 -0.191 0.000 1.202 103 Y CB -0.536 38.013 38.460 0.149 0.000 0.990 103 Y HN 0.012 nan 8.280 nan 0.000 0.537 104 L N -0.246 121.046 121.223 0.114 0.000 2.141 104 L HA -0.179 4.034 4.340 -0.211 0.000 0.209 104 L C 2.475 179.388 176.870 0.072 0.000 1.094 104 L CA 1.435 56.334 54.840 0.100 0.000 0.763 104 L CB -0.447 41.602 42.059 -0.017 0.000 0.908 104 L HN 0.185 nan 8.230 nan 0.000 0.437 105 E N 0.387 120.562 120.200 -0.043 0.000 2.038 105 E HA -0.239 3.984 4.350 -0.211 0.000 0.195 105 E C 2.234 178.898 176.600 0.106 0.000 1.000 105 E CA 1.513 57.902 56.400 -0.018 0.000 0.803 105 E CB -0.038 29.589 29.700 -0.123 0.000 0.750 105 E HN 0.298 nan 8.360 nan 0.000 0.448 106 F N 1.042 120.995 119.950 0.006 0.000 2.091 106 F HA -0.185 4.217 4.527 -0.210 0.000 0.299 106 F C 2.453 178.268 175.800 0.024 0.000 1.103 106 F CA 0.895 58.834 58.000 -0.102 0.000 1.228 106 F CB -0.846 37.918 39.000 -0.393 0.000 0.984 106 F HN 0.143 nan 8.300 nan 0.000 0.477 107 I N -1.013 119.718 120.570 0.269 0.000 2.439 107 I HA -0.238 3.805 4.170 -0.211 0.000 0.251 107 I C 2.240 178.463 176.117 0.177 0.000 1.139 107 I CA 0.792 62.215 61.300 0.204 0.000 1.438 107 I CB -0.204 37.922 38.000 0.208 0.000 1.085 107 I HN 0.007 nan 8.210 nan 0.000 0.427 108 S N 0.772 116.581 115.700 0.182 0.000 2.356 108 S HA -0.211 4.132 4.470 -0.211 0.000 0.223 108 S C 1.530 176.233 174.600 0.172 0.000 1.032 108 S CA 1.682 59.981 58.200 0.164 0.000 1.005 108 S CB -0.368 62.928 63.200 0.161 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.684 122.198 120.400 0.191 0.000 2.117 109 D HA -0.014 4.499 4.640 -0.211 0.000 0.197 109 D C 2.116 178.541 176.300 0.208 0.000 0.987 109 D CA 1.208 55.330 54.000 0.204 0.000 0.829 109 D CB -0.509 40.425 40.800 0.223 0.000 0.961 109 D HN 0.379 nan 8.370 nan 0.000 0.460 110 A N 0.591 123.521 122.820 0.185 0.000 1.902 110 A HA -0.153 4.040 4.320 -0.211 0.000 0.217 110 A C 2.370 180.051 177.584 0.162 0.000 1.181 110 A CA 0.925 53.055 52.037 0.154 0.000 0.623 110 A CB -0.717 18.342 19.000 0.099 0.000 0.818 110 A HN 0.206 nan 8.150 nan 0.000 0.443 111 I N -0.005 120.651 120.570 0.143 0.000 2.179 111 I HA -0.251 3.793 4.170 -0.211 0.000 0.242 111 I C 2.197 178.386 176.117 0.121 0.000 1.088 111 I CA 0.983 62.354 61.300 0.118 0.000 1.357 111 I CB -0.269 37.804 38.000 0.121 0.000 1.051 111 I HN 0.260 nan 8.210 nan 0.000 0.409 112 I N 0.230 120.915 120.570 0.192 0.000 2.226 112 I HA -0.327 3.716 4.170 -0.211 0.000 0.245 112 I C 2.601 178.901 176.117 0.306 0.000 1.100 112 I CA 1.910 63.377 61.300 0.278 0.000 1.374 112 I CB -1.622 36.578 38.000 0.333 0.000 1.057 112 I HN 0.358 nan 8.210 nan 0.000 0.413 113 H N 1.048 120.238 119.070 0.200 0.000 2.290 113 H HA -0.119 4.310 4.556 -0.212 0.000 0.298 113 H C 2.221 177.622 175.328 0.122 0.000 1.087 113 H CA 2.163 58.320 56.048 0.181 0.000 1.291 113 H CB -0.101 29.726 29.762 0.109 0.000 1.369 113 H HN 0.013 nan 8.280 nan 0.000 0.492 114 V N 0.680 120.666 119.914 0.119 0.000 2.332 114 V HA -0.271 3.722 4.120 -0.211 0.000 0.248 114 V C 2.694 178.741 176.094 -0.079 0.000 1.055 114 V CA 1.882 64.179 62.300 -0.004 0.000 1.038 114 V CB -0.677 31.157 31.823 0.018 0.000 0.651 114 V HN 0.407 nan 8.190 nan 0.000 0.450 115 L N -1.049 120.115 121.223 -0.099 0.000 2.012 115 L HA -0.202 4.011 4.340 -0.211 0.000 0.210 115 L C 2.682 179.466 176.870 -0.143 0.000 1.073 115 L CA 1.650 56.340 54.840 -0.249 0.000 0.748 115 L CB -0.850 40.642 42.059 -0.944 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.431 116 H N -1.415 117.669 119.070 0.023 0.000 2.389 116 H HA -0.132 4.298 4.556 -0.211 0.000 0.299 116 H C 2.600 177.879 175.328 -0.081 0.000 1.081 116 H CA 1.712 57.809 56.048 0.082 0.000 1.345 116 H CB -0.014 29.794 29.762 0.076 0.000 1.393 116 H HN 0.258 nan 8.280 nan 0.000 0.520 117 S N 0.333 115.970 115.700 -0.106 0.000 2.383 117 S HA -0.083 4.260 4.470 -0.211 0.000 0.227 117 S C 1.886 176.370 174.600 -0.193 0.000 1.026 117 S CA 1.016 59.110 58.200 -0.178 0.000 0.981 117 S CB 0.130 63.183 63.200 -0.245 0.000 0.818 117 S HN 0.358 nan 8.310 nan 0.000 0.472 118 K N -0.470 119.750 120.400 -0.301 0.000 2.365 118 K HA 0.083 4.276 4.320 -0.211 0.000 0.197 118 K C 0.035 176.176 176.600 -0.765 0.000 1.042 118 K CA 0.557 56.500 56.287 -0.574 0.000 0.987 118 K CB 0.100 32.120 32.500 -0.800 0.000 0.779 118 K HN 0.486 nan 8.250 nan 0.000 0.484 119 H N 0.423 119.464 119.070 -0.048 0.000 2.616 119 H HA 0.183 4.613 4.556 -0.211 0.000 0.229 119 H C -2.656 172.705 175.328 0.055 0.000 1.418 119 H CA -2.030 54.012 56.048 -0.009 0.000 1.248 119 H CB 0.369 30.110 29.762 -0.036 0.000 1.822 119 H HN 0.044 nan 8.280 nan 0.000 0.522 120 P HA 0.057 nan 4.420 nan 0.000 0.267 120 P C 1.211 178.588 177.300 0.127 0.000 1.209 120 P CA 1.098 64.271 63.100 0.122 0.000 0.763 120 P CB 1.049 32.776 31.700 0.046 0.000 0.816 121 G N 3.143 112.040 108.800 0.161 0.000 2.179 121 G HA2 -0.262 3.571 3.960 -0.211 0.000 0.260 121 G HA3 -0.262 3.571 3.960 -0.211 0.000 0.260 121 G C 0.489 175.464 174.900 0.124 0.000 0.977 121 G CA 0.487 45.658 45.100 0.118 0.000 0.641 121 G HN 0.579 nan 8.290 nan 0.000 0.533 122 D N -1.133 119.367 120.400 0.167 0.000 2.538 122 D HA 0.395 4.908 4.640 -0.211 0.000 0.231 122 D C -0.258 176.167 176.300 0.208 0.000 1.229 122 D CA -0.562 53.526 54.000 0.148 0.000 0.828 122 D CB -0.108 40.768 40.800 0.126 0.000 1.035 122 D HN 0.155 nan 8.370 nan 0.000 0.495 123 F N 0.604 120.566 119.950 0.020 0.000 2.809 123 F HA 0.583 4.982 4.527 -0.215 0.000 0.369 123 F C 0.354 176.161 175.800 0.011 0.000 1.225 123 F CA -1.057 56.905 58.000 -0.064 0.000 1.201 123 F CB 0.397 39.249 39.000 -0.247 0.000 1.527 123 F HN -0.095 nan 8.300 nan 0.000 0.565 124 G N 1.636 110.411 108.800 -0.042 0.000 2.684 124 G HA2 0.377 4.210 3.960 -0.211 0.000 0.255 124 G HA3 0.377 4.210 3.960 -0.211 0.000 0.255 124 G C 0.900 175.678 174.900 -0.203 0.000 1.219 124 G CA -0.069 44.982 45.100 -0.080 0.000 0.901 124 G HN 0.806 nan 8.290 nan 0.000 0.548 125 A N 0.082 122.830 122.820 -0.120 0.000 1.908 125 A HA -0.117 4.076 4.320 -0.211 0.000 0.218 125 A C 2.080 179.580 177.584 -0.139 0.000 1.181 125 A CA 2.380 54.341 52.037 -0.126 0.000 0.627 125 A CB -0.545 18.413 19.000 -0.070 0.000 0.818 125 A HN 0.724 nan 8.150 nan 0.000 0.445 126 D N 0.443 120.782 120.400 -0.102 0.000 2.117 126 D HA -0.029 4.484 4.640 -0.211 0.000 0.198 126 D C 1.869 178.109 176.300 -0.100 0.000 0.982 126 D CA 1.630 55.581 54.000 -0.082 0.000 0.828 126 D CB -0.925 39.847 40.800 -0.047 0.000 0.967 126 D HN 0.378 nan 8.370 nan 0.000 0.464 127 A N 0.498 123.248 122.820 -0.117 0.000 1.883 127 A HA -0.270 3.923 4.320 -0.211 0.000 0.217 127 A C 2.320 179.792 177.584 -0.188 0.000 1.186 127 A CA 2.150 54.143 52.037 -0.074 0.000 0.624 127 A CB -1.030 17.992 19.000 0.037 0.000 0.822 127 A HN 0.398 nan 8.150 nan 0.000 0.444 128 Q N -0.652 118.792 119.800 -0.594 0.000 2.084 128 Q HA -0.108 4.105 4.340 -0.211 0.000 0.202 128 Q C 2.052 177.953 176.000 -0.164 0.000 0.978 128 Q CA 1.660 57.115 55.803 -0.581 0.000 0.844 128 Q CB -0.550 27.809 28.738 -0.631 0.000 0.898 128 Q HN 0.575 nan 8.270 nan 0.000 0.426 129 G N 0.352 109.068 108.800 -0.140 0.000 2.446 129 G HA2 -0.276 3.557 3.960 -0.211 0.000 0.217 129 G HA3 -0.276 3.557 3.960 -0.211 0.000 0.217 129 G C 1.440 176.295 174.900 -0.074 0.000 1.168 129 G CA 0.973 46.023 45.100 -0.082 0.000 0.771 129 G HN 0.508 nan 8.290 nan 0.000 0.551 130 A N 0.233 123.008 122.820 -0.076 0.000 1.873 130 A HA 0.043 4.236 4.320 -0.211 0.000 0.215 130 A C 2.338 179.877 177.584 -0.075 0.000 1.186 130 A CA 2.263 54.239 52.037 -0.102 0.000 0.616 130 A CB -0.407 18.546 19.000 -0.078 0.000 0.823 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.137 119.762 119.600 0.041 0.000 2.159 131 M HA -0.104 4.249 4.480 -0.211 0.000 0.263 131 M C 1.962 178.303 176.300 0.068 0.000 1.063 131 M CA 2.449 57.812 55.300 0.106 0.000 1.110 131 M CB -1.025 31.751 32.600 0.292 0.000 1.374 131 M HN 0.371 nan 8.290 nan 0.000 0.411 132 T N 0.478 115.068 114.554 0.060 0.000 2.708 132 T HA -0.154 4.069 4.350 -0.211 0.000 0.266 132 T C 1.816 176.519 174.700 0.006 0.000 1.037 132 T CA 1.701 63.831 62.100 0.050 0.000 1.146 132 T CB -0.206 68.686 68.868 0.041 0.000 0.865 132 T HN 0.438 nan 8.240 nan 0.000 0.435 133 K N 0.967 121.335 120.400 -0.053 0.000 2.063 133 K HA -0.068 4.125 4.320 -0.211 0.000 0.208 133 K C 2.625 179.160 176.600 -0.109 0.000 1.048 133 K CA 1.326 57.553 56.287 -0.100 0.000 0.928 133 K CB -0.297 32.094 32.500 -0.182 0.000 0.713 133 K HN 0.303 nan 8.250 nan 0.000 0.442 134 A N 1.178 123.912 122.820 -0.144 0.000 1.898 134 A HA -0.106 4.088 4.320 -0.211 0.000 0.216 134 A C 2.097 179.723 177.584 0.070 0.000 1.181 134 A CA 1.154 53.136 52.037 -0.092 0.000 0.620 134 A CB -0.510 18.442 19.000 -0.081 0.000 0.819 134 A HN 0.155 nan 8.150 nan 0.000 0.442 135 L N -0.769 120.491 121.223 0.061 0.000 2.093 135 L HA -0.165 4.048 4.340 -0.211 0.000 0.208 135 L C 2.522 179.496 176.870 0.174 0.000 1.085 135 L CA 1.388 56.304 54.840 0.125 0.000 0.755 135 L CB -0.517 41.604 42.059 0.104 0.000 0.904 135 L HN 0.456 nan 8.230 nan 0.000 0.435 136 E N -0.012 120.247 120.200 0.097 0.000 2.106 136 E HA -0.244 3.979 4.350 -0.211 0.000 0.192 136 E C 2.088 178.735 176.600 0.078 0.000 0.984 136 E CA 0.944 57.386 56.400 0.070 0.000 0.806 136 E CB -0.113 29.605 29.700 0.031 0.000 0.750 136 E HN 0.242 nan 8.360 nan 0.000 0.458 137 L N 0.671 121.956 121.223 0.102 0.000 2.017 137 L HA -0.173 4.040 4.340 -0.211 0.000 0.208 137 L C 2.115 179.103 176.870 0.197 0.000 1.073 137 L CA 1.583 56.509 54.840 0.144 0.000 0.745 137 L CB -0.627 41.544 42.059 0.187 0.000 0.894 137 L HN 0.086 nan 8.230 nan 0.000 0.432 138 F N 0.618 120.604 119.950 0.060 0.000 2.043 138 F HA -0.321 4.072 4.527 -0.222 0.000 0.297 138 F C 2.798 178.541 175.800 -0.096 0.000 1.118 138 F CA 2.418 60.383 58.000 -0.058 0.000 1.202 138 F CB -0.492 38.468 39.000 -0.067 0.000 0.965 138 F HN 0.096 nan 8.300 nan 0.000 0.482 139 R N 0.119 120.567 120.500 -0.087 0.000 2.091 139 R HA -0.233 3.980 4.340 -0.211 0.000 0.238 139 R C 2.185 178.342 176.300 -0.238 0.000 1.136 139 R CA 1.919 57.875 56.100 -0.240 0.000 0.959 139 R CB -0.629 29.640 30.300 -0.051 0.000 0.856 139 R HN 0.404 nan 8.270 nan 0.000 0.437 140 N N 0.225 118.858 118.700 -0.113 0.000 2.188 140 N HA -0.136 4.477 4.740 -0.211 0.000 0.184 140 N C 0.997 176.446 175.510 -0.102 0.000 1.018 140 N CA 1.695 54.693 53.050 -0.087 0.000 0.858 140 N CB -0.053 38.418 38.487 -0.027 0.000 0.989 140 N HN 0.206 nan 8.380 nan 0.000 0.426 141 D N -0.109 120.236 120.400 -0.092 0.000 2.144 141 D HA -0.047 4.466 4.640 -0.211 0.000 0.200 141 D C 1.891 178.080 176.300 -0.184 0.000 0.978 141 D CA 0.604 54.559 54.000 -0.074 0.000 0.833 141 D CB -0.110 40.726 40.800 0.059 0.000 0.961 141 D HN 0.397 nan 8.370 nan 0.000 0.470 142 I N 1.083 121.434 120.570 -0.365 0.000 2.226 142 I HA -0.244 3.799 4.170 -0.211 0.000 0.245 142 I C 2.452 178.317 176.117 -0.420 0.000 1.100 142 I CA 0.940 61.962 61.300 -0.463 0.000 1.374 142 I CB -0.216 37.341 38.000 -0.738 0.000 1.057 142 I HN -0.077 nan 8.210 nan 0.000 0.413 143 A N 0.866 123.465 122.820 -0.368 0.000 1.940 143 A HA -0.234 3.959 4.320 -0.211 0.000 0.219 143 A C 2.549 180.101 177.584 -0.053 0.000 1.176 143 A CA 2.039 53.941 52.037 -0.226 0.000 0.631 143 A CB -0.865 18.044 19.000 -0.152 0.000 0.814 143 A HN 0.452 nan 8.150 nan 0.000 0.446 144 A N -0.288 122.500 122.820 -0.053 0.000 1.908 144 A HA -0.167 4.026 4.320 -0.211 0.000 0.218 144 A C 2.085 179.694 177.584 0.042 0.000 1.181 144 A CA 1.864 53.901 52.037 0.001 0.000 0.627 144 A CB -0.348 18.648 19.000 -0.007 0.000 0.818 144 A HN 0.383 nan 8.150 nan 0.000 0.445 145 K N -1.017 119.409 120.400 0.042 0.000 2.097 145 K HA -0.106 4.087 4.320 -0.211 0.000 0.205 145 K C 1.810 178.539 176.600 0.216 0.000 1.050 145 K CA 1.200 57.546 56.287 0.098 0.000 0.938 145 K CB -0.722 31.824 32.500 0.077 0.000 0.718 145 K HN 0.584 nan 8.250 nan 0.000 0.442 146 Y N 1.834 122.138 120.300 0.006 0.000 2.128 146 Y HA -0.185 4.240 4.550 -0.208 0.000 0.284 146 Y C 2.524 178.467 175.900 0.071 0.000 1.154 146 Y CA 1.055 59.201 58.100 0.076 0.000 1.149 146 Y CB -0.572 37.958 38.460 0.116 0.000 0.976 146 Y HN 0.099 nan 8.280 nan 0.000 0.505 147 K N 0.565 121.086 120.400 0.200 0.000 2.057 147 K HA -0.248 3.945 4.320 -0.211 0.000 0.207 147 K C 2.151 178.796 176.600 0.074 0.000 1.049 147 K CA 1.702 58.051 56.287 0.104 0.000 0.931 147 K CB -0.199 32.338 32.500 0.063 0.000 0.714 147 K HN 0.410 nan 8.250 nan 0.000 0.440 148 E N 0.589 120.832 120.200 0.072 0.000 2.085 148 E HA -0.206 4.017 4.350 -0.211 0.000 0.194 148 E C 1.719 178.343 176.600 0.040 0.000 0.994 148 E CA 1.304 57.732 56.400 0.047 0.000 0.801 148 E CB -0.054 29.672 29.700 0.043 0.000 0.743 148 E HN 0.383 nan 8.360 nan 0.000 0.453 149 L N -0.395 120.859 121.223 0.052 0.000 2.554 149 L HA 0.172 4.385 4.340 -0.211 0.000 0.226 149 L C 1.454 178.350 176.870 0.044 0.000 1.137 149 L CA 0.339 55.197 54.840 0.030 0.000 0.863 149 L CB 0.010 42.066 42.059 -0.005 0.000 0.985 149 L HN 0.398 nan 8.230 nan 0.000 0.451 150 G N 0.722 109.554 108.800 0.054 0.000 2.225 150 G HA2 -0.356 3.477 3.960 -0.211 0.000 0.267 150 G HA3 -0.356 3.477 3.960 -0.211 0.000 0.267 150 G C 0.075 174.996 174.900 0.035 0.000 1.024 150 G CA -0.006 45.114 45.100 0.033 0.000 0.784 150 G HN 0.265 nan 8.290 nan 0.000 0.507 151 F N 0.914 120.795 119.950 -0.115 0.000 2.438 151 F HA 0.601 5.000 4.527 -0.213 0.000 0.356 151 F C 0.605 176.319 175.800 -0.142 0.000 1.099 151 F CA -0.160 57.719 58.000 -0.202 0.000 1.185 151 F CB 0.806 39.544 39.000 -0.437 0.000 1.115 151 F HN 0.534 nan 8.300 nan 0.000 0.526 152 Q N 0.000 119.235 119.800 -0.941 0.000 2.315 152 Q HA 0.000 4.213 4.340 -0.211 0.000 0.214 152 Q CA 0.000 55.370 55.803 -0.722 0.000 1.022 152 Q CB 0.000 28.302 28.738 -0.727 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481