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 1m6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.860 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 1.420 122.572 121.223 -0.118 0.000 2.358 2 L HA 0.693 5.033 4.340 -0.001 0.000 0.268 2 L C 1.235 178.022 176.870 -0.137 0.000 1.032 2 L CA -0.411 54.227 54.840 -0.335 0.000 0.805 2 L CB 1.722 43.151 42.059 -1.050 0.000 1.253 2 L HN 0.775 nan 8.230 nan 0.000 0.452 3 S N -1.145 114.472 115.700 -0.138 0.000 2.655 3 S HA 0.196 4.665 4.470 -0.001 0.000 0.265 3 S C 0.441 175.087 174.600 0.077 0.000 1.240 3 S CA -0.474 57.720 58.200 -0.010 0.000 0.986 3 S CB 0.656 63.840 63.200 -0.026 0.000 0.985 3 S HN 0.575 nan 8.310 nan 0.000 0.562 4 D N 1.131 121.611 120.400 0.133 0.000 2.144 4 D HA 0.066 4.706 4.640 -0.001 0.000 0.200 4 D C 2.128 178.517 176.300 0.149 0.000 0.978 4 D CA 1.535 55.653 54.000 0.195 0.000 0.833 4 D CB -1.045 39.832 40.800 0.129 0.000 0.961 4 D HN 0.742 nan 8.370 nan 0.000 0.470 5 G N 0.805 109.648 108.800 0.072 0.000 2.446 5 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 5 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 5 G C 1.553 176.469 174.900 0.026 0.000 1.168 5 G CA 0.658 45.785 45.100 0.045 0.000 0.771 5 G HN 0.282 nan 8.290 nan 0.000 0.551 6 E N -0.323 119.853 120.200 -0.039 0.000 2.051 6 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 6 E C 2.229 178.761 176.600 -0.112 0.000 0.991 6 E CA 0.926 57.246 56.400 -0.134 0.000 0.799 6 E CB -0.232 29.303 29.700 -0.275 0.000 0.748 6 E HN 0.711 nan 8.360 nan 0.000 0.449 7 W N 1.009 122.319 121.300 0.017 0.000 2.342 7 W HA -0.220 4.439 4.660 -0.001 0.000 0.297 7 W C 2.578 179.114 176.519 0.028 0.000 1.213 7 W CA 0.402 57.758 57.345 0.018 0.000 1.251 7 W CB -0.120 29.347 29.460 0.011 0.000 1.136 7 W HN 0.103 nan 8.180 nan 0.000 0.526 8 Q N 0.260 120.206 119.800 0.244 0.000 2.084 8 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 8 Q C 2.173 178.254 176.000 0.135 0.000 0.978 8 Q CA 1.503 57.404 55.803 0.163 0.000 0.844 8 Q CB -0.925 27.880 28.738 0.111 0.000 0.898 8 Q HN 0.387 nan 8.270 nan 0.000 0.426 9 L N -0.967 120.318 121.223 0.104 0.000 2.046 9 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 9 L C 2.196 179.152 176.870 0.143 0.000 1.077 9 L CA 0.791 55.687 54.840 0.094 0.000 0.747 9 L CB -0.447 41.640 42.059 0.046 0.000 0.896 9 L HN 0.079 nan 8.230 nan 0.000 0.432 10 V N 0.057 120.064 119.914 0.154 0.000 2.295 10 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 10 V C 2.294 178.544 176.094 0.260 0.000 1.049 10 V CA 1.657 64.083 62.300 0.210 0.000 1.024 10 V CB -0.300 31.647 31.823 0.208 0.000 0.648 10 V HN 0.352 nan 8.190 nan 0.000 0.447 11 L N 0.154 121.524 121.223 0.244 0.000 2.217 11 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 11 L C 2.337 179.314 176.870 0.180 0.000 1.107 11 L CA 1.643 56.614 54.840 0.219 0.000 0.783 11 L CB -0.719 41.441 42.059 0.167 0.000 0.919 11 L HN 0.452 nan 8.230 nan 0.000 0.442 12 N N 0.114 118.899 118.700 0.141 0.000 2.106 12 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 12 N C 1.718 177.271 175.510 0.071 0.000 1.029 12 N CA 1.222 54.326 53.050 0.090 0.000 0.848 12 N CB -0.030 38.502 38.487 0.076 0.000 1.007 12 N HN -0.013 nan 8.380 nan 0.000 0.423 13 V N -0.305 119.682 119.914 0.121 0.000 2.427 13 V HA -0.143 3.977 4.120 -0.001 0.000 0.248 13 V C 1.871 177.956 176.094 -0.014 0.000 1.051 13 V CA 1.173 63.513 62.300 0.067 0.000 1.048 13 V CB -0.674 31.272 31.823 0.205 0.000 0.666 13 V HN 0.523 nan 8.190 nan 0.000 0.456 14 W N 0.978 122.236 121.300 -0.069 0.000 2.392 14 W HA -0.123 4.537 4.660 -0.001 0.000 0.279 14 W C 2.129 178.562 176.519 -0.144 0.000 1.225 14 W CA 1.257 58.538 57.345 -0.108 0.000 1.233 14 W CB -0.315 29.115 29.460 -0.050 0.000 1.122 14 W HN 0.402 nan 8.180 nan 0.000 0.561 15 G N 0.967 109.739 108.800 -0.047 0.000 2.469 15 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.220 15 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.220 15 G C 1.577 176.320 174.900 -0.262 0.000 1.136 15 G CA 0.842 45.873 45.100 -0.115 0.000 0.759 15 G HN 0.059 nan 8.290 nan 0.000 0.562 16 K N 0.295 120.459 120.400 -0.393 0.000 2.097 16 K HA 0.036 4.355 4.320 -0.001 0.000 0.205 16 K C 2.632 178.839 176.600 -0.657 0.000 1.050 16 K CA 0.617 56.578 56.287 -0.545 0.000 0.938 16 K CB -0.866 31.031 32.500 -1.006 0.000 0.718 16 K HN 0.316 nan 8.250 nan 0.000 0.442 17 V N 1.627 120.950 119.914 -0.986 0.000 2.307 17 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 17 V C 2.005 177.654 176.094 -0.742 0.000 1.045 17 V CA 1.650 63.136 62.300 -1.357 0.000 1.024 17 V CB -0.469 30.237 31.823 -1.862 0.000 0.651 17 V HN 0.358 nan 8.190 nan 0.000 0.449 18 E N 0.422 120.294 120.200 -0.547 0.000 2.265 18 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 18 E C 2.093 178.594 176.600 -0.164 0.000 0.996 18 E CA 1.058 57.307 56.400 -0.252 0.000 0.832 18 E CB -0.272 29.359 29.700 -0.115 0.000 0.756 18 E HN 0.611 nan 8.360 nan 0.000 0.491 19 A N 0.985 123.700 122.820 -0.175 0.000 2.206 19 A HA -0.084 4.235 4.320 -0.001 0.000 0.211 19 A C 0.763 178.324 177.584 -0.039 0.000 1.158 19 A CA 0.851 52.836 52.037 -0.086 0.000 0.761 19 A CB 0.344 19.300 19.000 -0.073 0.000 0.801 19 A HN 0.118 nan 8.150 nan 0.000 0.473 20 D N -1.650 118.724 120.400 -0.044 0.000 3.595 20 D HA 0.169 4.808 4.640 -0.001 0.000 0.253 20 D C 0.648 176.985 176.300 0.062 0.000 1.395 20 D CA -0.126 53.906 54.000 0.054 0.000 0.820 20 D CB -0.203 40.688 40.800 0.152 0.000 1.431 20 D HN -0.132 nan 8.370 nan 0.000 0.690 21 V N 1.001 120.894 119.914 -0.035 0.000 2.287 21 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 21 V C 2.659 178.758 176.094 0.009 0.000 1.053 21 V CA 2.321 64.589 62.300 -0.053 0.000 1.027 21 V CB -0.749 31.049 31.823 -0.043 0.000 0.646 21 V HN 0.521 nan 8.190 nan 0.000 0.447 22 A N 0.485 123.312 122.820 0.012 0.000 1.933 22 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 22 A C 2.402 179.986 177.584 0.000 0.000 1.175 22 A CA 1.879 53.921 52.037 0.008 0.000 0.628 22 A CB -1.165 17.839 19.000 0.007 0.000 0.814 22 A HN 0.539 nan 8.150 nan 0.000 0.444 23 G N -1.315 107.487 108.800 0.004 0.000 2.408 23 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 23 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 23 G C 1.369 176.212 174.900 -0.095 0.000 1.150 23 G CA 1.229 46.297 45.100 -0.054 0.000 0.776 23 G HN 0.673 nan 8.290 nan 0.000 0.542 24 H N 0.196 119.203 119.070 -0.105 0.000 2.357 24 H HA 0.039 4.594 4.556 -0.001 0.000 0.301 24 H C 2.819 178.080 175.328 -0.111 0.000 1.082 24 H CA 1.363 57.335 56.048 -0.127 0.000 1.342 24 H CB -0.349 29.304 29.762 -0.183 0.000 1.389 24 H HN 0.344 nan 8.280 nan 0.000 0.511 25 G N -0.033 108.786 108.800 0.031 0.000 2.421 25 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.216 25 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.216 25 G C 1.580 176.445 174.900 -0.058 0.000 1.171 25 G CA 0.797 45.891 45.100 -0.009 0.000 0.775 25 G HN 0.427 nan 8.290 nan 0.000 0.543 26 Q N 0.143 119.904 119.800 -0.066 0.000 2.030 26 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 26 Q C 2.434 178.354 176.000 -0.134 0.000 0.986 26 Q CA 1.795 57.536 55.803 -0.103 0.000 0.843 26 Q CB -0.198 28.487 28.738 -0.088 0.000 0.904 26 Q HN 0.637 nan 8.270 nan 0.000 0.420 27 E N -0.485 119.640 120.200 -0.125 0.000 2.110 27 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 27 E C 2.128 178.649 176.600 -0.133 0.000 0.988 27 E CA 1.309 57.627 56.400 -0.136 0.000 0.804 27 E CB 0.049 29.652 29.700 -0.161 0.000 0.745 27 E HN 0.222 nan 8.360 nan 0.000 0.458 28 V N 1.684 121.533 119.914 -0.109 0.000 2.287 28 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 28 V C 2.346 178.324 176.094 -0.193 0.000 1.053 28 V CA 1.599 63.840 62.300 -0.098 0.000 1.027 28 V CB -0.458 31.344 31.823 -0.036 0.000 0.646 28 V HN 0.274 nan 8.190 nan 0.000 0.447 29 L N -0.904 120.150 121.223 -0.282 0.000 2.093 29 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 29 L C 2.347 178.805 176.870 -0.686 0.000 1.085 29 L CA 1.497 55.967 54.840 -0.616 0.000 0.755 29 L CB -0.443 41.272 42.059 -0.574 0.000 0.904 29 L HN 0.280 nan 8.230 nan 0.000 0.435 30 I N -0.831 119.539 120.570 -0.335 0.000 2.252 30 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 30 I C 2.728 178.761 176.117 -0.140 0.000 1.102 30 I CA 0.782 61.977 61.300 -0.174 0.000 1.385 30 I CB -0.285 37.644 38.000 -0.118 0.000 1.064 30 I HN 0.237 nan 8.210 nan 0.000 0.414 31 R N 0.386 120.797 120.500 -0.148 0.000 2.081 31 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 31 R C 2.196 178.448 176.300 -0.081 0.000 1.131 31 R CA 1.210 57.252 56.100 -0.097 0.000 0.960 31 R CB -1.170 29.087 30.300 -0.070 0.000 0.856 31 R HN 0.281 nan 8.270 nan 0.000 0.436 32 L N 0.324 121.468 121.223 -0.131 0.000 1.989 32 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 32 L C 2.002 178.899 176.870 0.044 0.000 1.071 32 L CA 1.815 56.620 54.840 -0.057 0.000 0.749 32 L CB -0.689 41.251 42.059 -0.199 0.000 0.890 32 L HN -0.037 nan 8.230 nan 0.000 0.431 33 F N -0.120 119.819 119.950 -0.018 0.000 2.234 33 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 33 F C 2.289 178.044 175.800 -0.074 0.000 1.087 33 F CA 0.787 58.762 58.000 -0.041 0.000 1.340 33 F CB -0.982 37.970 39.000 -0.080 0.000 1.031 33 F HN 0.110 nan 8.300 nan 0.000 0.500 34 K N -0.201 120.242 120.400 0.072 0.000 2.186 34 K HA 0.118 4.438 4.320 -0.001 0.000 0.202 34 K C 2.345 178.877 176.600 -0.114 0.000 1.052 34 K CA 0.998 57.273 56.287 -0.021 0.000 0.965 34 K CB -1.073 31.403 32.500 -0.039 0.000 0.746 34 K HN 0.305 nan 8.250 nan 0.000 0.457 35 G N 0.168 108.861 108.800 -0.179 0.000 2.539 35 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.215 35 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.215 35 G C 0.366 174.770 174.900 -0.826 0.000 1.141 35 G CA 0.179 45.010 45.100 -0.447 0.000 0.806 35 G HN 0.271 nan 8.290 nan 0.000 0.533 36 H N -0.293 118.665 119.070 -0.187 0.000 2.651 36 H HA 0.209 4.765 4.556 -0.001 0.000 0.252 36 H C -2.072 173.212 175.328 -0.073 0.000 1.365 36 H CA -1.337 54.555 56.048 -0.259 0.000 1.539 36 H CB 1.947 31.357 29.762 -0.586 0.000 1.621 36 H HN 0.066 nan 8.280 nan 0.000 0.526 37 P HA -0.213 nan 4.420 nan 0.000 0.217 37 P C 1.814 179.153 177.300 0.064 0.000 1.148 37 P CA 1.278 64.401 63.100 0.039 0.000 0.828 37 P CB 0.448 32.151 31.700 0.004 0.000 0.783 38 E N -0.021 120.231 120.200 0.086 0.000 2.204 38 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 38 E C 1.504 178.186 176.600 0.138 0.000 0.990 38 E CA 2.127 58.606 56.400 0.131 0.000 0.821 38 E CB -1.740 28.081 29.700 0.201 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.265 114.318 114.554 0.049 0.000 2.881 39 T HA -0.129 4.220 4.350 -0.001 0.000 0.270 39 T C 1.978 176.889 174.700 0.352 0.000 1.068 39 T CA 1.006 63.160 62.100 0.090 0.000 1.131 39 T CB -0.426 68.509 68.868 0.112 0.000 0.871 39 T HN 0.109 nan 8.240 nan 0.000 0.479 40 L N 1.868 123.185 121.223 0.156 0.000 2.127 40 L HA -0.042 4.298 4.340 -0.001 0.000 0.211 40 L C 2.380 179.297 176.870 0.079 0.000 1.089 40 L CA 1.673 56.414 54.840 -0.166 0.000 0.757 40 L CB -0.835 40.992 42.059 -0.388 0.000 0.899 40 L HN 0.374 nan 8.230 nan 0.000 0.434 41 E N -0.924 119.343 120.200 0.113 0.000 2.267 41 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 41 E C 1.715 178.384 176.600 0.115 0.000 0.998 41 E CA 0.755 57.220 56.400 0.109 0.000 0.830 41 E CB -0.084 29.687 29.700 0.118 0.000 0.751 41 E HN 0.385 nan 8.360 nan 0.000 0.491 42 K N 0.192 120.679 120.400 0.145 0.000 2.366 42 K HA 0.007 4.326 4.320 -0.001 0.000 0.198 42 K C -0.022 176.453 176.600 -0.209 0.000 1.044 42 K CA 0.469 56.741 56.287 -0.024 0.000 0.973 42 K CB 0.103 32.548 32.500 -0.092 0.000 0.767 42 K HN 0.089 nan 8.250 nan 0.000 0.475 43 F N 1.591 121.536 119.950 -0.008 0.000 2.293 43 F HA 0.153 4.680 4.527 -0.000 0.000 0.370 43 F C 1.042 176.745 175.800 -0.161 0.000 1.090 43 F CA -0.758 57.162 58.000 -0.133 0.000 1.133 43 F CB 1.078 40.022 39.000 -0.093 0.000 1.360 43 F HN -0.164 nan 8.300 nan 0.000 0.489 44 D N 1.606 121.987 120.400 -0.030 0.000 2.144 44 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 44 D C 2.011 178.290 176.300 -0.035 0.000 0.984 44 D CA 1.211 55.198 54.000 -0.022 0.000 0.834 44 D CB 0.151 40.929 40.800 -0.037 0.000 0.955 44 D HN 0.436 nan 8.370 nan 0.000 0.465 45 K N -0.298 120.001 120.400 -0.169 0.000 2.211 45 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 45 K C 0.877 177.450 176.600 -0.045 0.000 1.047 45 K CA 0.717 56.863 56.287 -0.235 0.000 0.935 45 K CB -0.005 32.160 32.500 -0.560 0.000 0.728 45 K HN 0.192 nan 8.250 nan 0.000 0.452 46 F N 0.247 120.269 119.950 0.120 0.000 2.661 46 F HA 0.200 4.727 4.527 -0.001 0.000 0.306 46 F C 1.292 176.997 175.800 -0.159 0.000 1.094 46 F CA -0.287 57.678 58.000 -0.058 0.000 1.254 46 F CB 0.185 39.031 39.000 -0.256 0.000 1.040 46 F HN -0.216 nan 8.300 nan 0.000 0.562 47 K N 0.194 120.681 120.400 0.146 0.000 2.442 47 K HA -0.119 4.200 4.320 -0.001 0.000 0.198 47 K C 1.707 178.344 176.600 0.060 0.000 1.042 47 K CA 0.969 57.293 56.287 0.063 0.000 0.958 47 K CB -0.251 32.296 32.500 0.077 0.000 0.766 47 K HN 0.421 nan 8.250 nan 0.000 0.474 48 H N -0.449 118.638 119.070 0.029 0.000 2.553 48 H HA 0.105 4.661 4.556 -0.001 0.000 0.265 48 H C 0.200 175.535 175.328 0.011 0.000 0.964 48 H CA -0.168 55.892 56.048 0.019 0.000 1.156 48 H CB -0.281 29.498 29.762 0.028 0.000 1.411 48 H HN 0.020 nan 8.280 nan 0.000 0.558 49 L N 2.402 123.289 121.223 -0.560 0.000 2.407 49 L HA 0.133 4.472 4.340 -0.001 0.000 0.282 49 L C 0.995 177.755 176.870 -0.184 0.000 1.110 49 L CA 0.034 54.642 54.840 -0.387 0.000 0.863 49 L CB 0.842 42.654 42.059 -0.411 0.000 1.207 49 L HN 0.090 nan 8.230 nan 0.000 0.454 50 K N 1.431 121.767 120.400 -0.106 0.000 2.367 50 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 50 K C 0.399 176.966 176.600 -0.055 0.000 1.027 50 K CA 0.087 56.336 56.287 -0.063 0.000 1.075 50 K CB 0.584 33.066 32.500 -0.029 0.000 0.845 50 K HN 0.718 nan 8.250 nan 0.000 0.529 51 S N -1.256 114.407 115.700 -0.062 0.000 2.625 51 S HA 0.164 4.634 4.470 -0.001 0.000 0.271 51 S C 0.574 175.141 174.600 -0.054 0.000 1.161 51 S CA -0.901 57.270 58.200 -0.049 0.000 0.820 51 S CB 2.024 65.202 63.200 -0.037 0.000 1.137 51 S HN 0.128 nan 8.310 nan 0.000 0.470 52 E N 0.421 120.594 120.200 -0.045 0.000 2.110 52 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 52 E C 0.712 177.281 176.600 -0.051 0.000 0.988 52 E CA 1.803 58.175 56.400 -0.047 0.000 0.804 52 E CB -0.175 29.499 29.700 -0.044 0.000 0.745 52 E HN 0.685 nan 8.360 nan 0.000 0.458 53 D N 0.288 120.662 120.400 -0.043 0.000 2.224 53 D HA -0.125 4.514 4.640 -0.001 0.000 0.205 53 D C 1.589 177.865 176.300 -0.040 0.000 0.965 53 D CA 0.759 54.736 54.000 -0.039 0.000 0.852 53 D CB -0.012 40.770 40.800 -0.029 0.000 0.947 53 D HN 0.379 nan 8.370 nan 0.000 0.494 54 E N 0.351 120.523 120.200 -0.046 0.000 2.072 54 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 54 E C 2.222 178.775 176.600 -0.078 0.000 0.985 54 E CA 0.593 56.963 56.400 -0.050 0.000 0.801 54 E CB -0.018 29.643 29.700 -0.065 0.000 0.750 54 E HN 0.235 nan 8.360 nan 0.000 0.452 55 M N 0.703 120.244 119.600 -0.099 0.000 2.108 55 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 55 M C 2.091 178.329 176.300 -0.104 0.000 1.066 55 M CA 1.526 56.751 55.300 -0.125 0.000 1.107 55 M CB -0.175 32.368 32.600 -0.096 0.000 1.356 55 M HN -0.068 nan 8.290 nan 0.000 0.406 56 K N 0.115 120.469 120.400 -0.076 0.000 2.147 56 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 56 K C 1.891 178.462 176.600 -0.048 0.000 1.049 56 K CA 1.361 57.608 56.287 -0.065 0.000 0.936 56 K CB -0.195 32.272 32.500 -0.056 0.000 0.722 56 K HN 0.323 nan 8.250 nan 0.000 0.446 57 A N 0.820 123.618 122.820 -0.036 0.000 2.132 57 A HA 0.013 4.333 4.320 -0.001 0.000 0.213 57 A C 1.068 178.654 177.584 0.003 0.000 1.154 57 A CA 0.019 52.048 52.037 -0.013 0.000 0.753 57 A CB 0.141 19.140 19.000 -0.002 0.000 0.826 57 A HN 0.148 nan 8.150 nan 0.000 0.469 58 S N 0.244 115.939 115.700 -0.008 0.000 2.481 58 S HA 0.086 4.555 4.470 -0.001 0.000 0.282 58 S C 0.913 175.533 174.600 0.033 0.000 1.243 58 S CA -0.117 58.100 58.200 0.028 0.000 1.078 58 S CB 0.352 63.550 63.200 -0.003 0.000 0.916 58 S HN 0.539 nan 8.310 nan 0.000 0.495 59 E N 3.186 123.426 120.200 0.067 0.000 2.077 59 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 59 E C 0.961 177.627 176.600 0.111 0.000 0.989 59 E CA 1.549 57.991 56.400 0.071 0.000 0.800 59 E CB 0.066 29.811 29.700 0.075 0.000 0.746 59 E HN 0.724 nan 8.360 nan 0.000 0.452 60 D N 0.424 120.931 120.400 0.179 0.000 2.144 60 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 60 D C 1.915 178.437 176.300 0.370 0.000 0.984 60 D CA 0.571 54.752 54.000 0.301 0.000 0.834 60 D CB -0.149 40.890 40.800 0.398 0.000 0.955 60 D HN 0.168 nan 8.370 nan 0.000 0.465 61 L N 0.408 121.692 121.223 0.101 0.000 2.056 61 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 61 L C 2.188 179.030 176.870 -0.047 0.000 1.078 61 L CA 1.320 55.982 54.840 -0.297 0.000 0.749 61 L CB -0.020 41.665 42.059 -0.623 0.000 0.901 61 L HN -0.101 nan 8.230 nan 0.000 0.433 62 K N -0.092 120.305 120.400 -0.005 0.000 2.097 62 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 62 K C 2.094 178.729 176.600 0.057 0.000 1.050 62 K CA 1.353 57.644 56.287 0.007 0.000 0.938 62 K CB 0.076 32.575 32.500 -0.003 0.000 0.718 62 K HN 0.256 nan 8.250 nan 0.000 0.442 63 K N -0.738 119.727 120.400 0.107 0.000 2.057 63 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 63 K C 2.165 178.858 176.600 0.155 0.000 1.049 63 K CA 1.696 58.057 56.287 0.123 0.000 0.931 63 K CB -0.279 32.308 32.500 0.145 0.000 0.714 63 K HN 0.258 nan 8.250 nan 0.000 0.440 64 H N 0.088 119.262 119.070 0.174 0.000 2.357 64 H HA -0.027 4.529 4.556 -0.001 0.000 0.301 64 H C 1.995 177.411 175.328 0.146 0.000 1.082 64 H CA 1.868 58.050 56.048 0.223 0.000 1.342 64 H CB -0.404 29.606 29.762 0.413 0.000 1.389 64 H HN 0.237 nan 8.280 nan 0.000 0.511 65 G N 0.176 109.001 108.800 0.042 0.000 2.422 65 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 65 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 65 G C 1.744 176.621 174.900 -0.038 0.000 1.146 65 G CA 0.697 45.778 45.100 -0.032 0.000 0.769 65 G HN 0.517 nan 8.290 nan 0.000 0.547 66 N N 0.204 118.896 118.700 -0.012 0.000 2.084 66 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 66 N C 2.137 177.643 175.510 -0.007 0.000 1.030 66 N CA 1.821 54.871 53.050 0.001 0.000 0.849 66 N CB -0.196 38.302 38.487 0.019 0.000 1.012 66 N HN 0.212 nan 8.380 nan 0.000 0.423 67 T N 1.368 115.900 114.554 -0.036 0.000 2.708 67 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 67 T C 1.719 176.384 174.700 -0.058 0.000 1.037 67 T CA 0.915 62.994 62.100 -0.036 0.000 1.146 67 T CB -0.479 68.368 68.868 -0.034 0.000 0.865 67 T HN 0.344 nan 8.240 nan 0.000 0.435 68 N N 1.473 120.083 118.700 -0.150 0.000 2.018 68 N HA -0.086 4.654 4.740 -0.001 0.000 0.196 68 N C 1.883 177.392 175.510 -0.002 0.000 1.043 68 N CA 1.538 54.535 53.050 -0.087 0.000 0.856 68 N CB -0.491 37.936 38.487 -0.101 0.000 1.042 68 N HN 0.356 nan 8.380 nan 0.000 0.423 69 L N 0.310 121.555 121.223 0.037 0.000 2.141 69 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 69 L C 2.350 179.318 176.870 0.163 0.000 1.094 69 L CA 1.026 55.954 54.840 0.146 0.000 0.763 69 L CB -0.808 41.345 42.059 0.157 0.000 0.908 69 L HN 0.203 nan 8.230 nan 0.000 0.437 70 T N 0.281 114.888 114.554 0.088 0.000 2.684 70 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 70 T C 2.016 176.747 174.700 0.051 0.000 1.036 70 T CA 1.585 63.733 62.100 0.081 0.000 1.148 70 T CB -0.172 68.726 68.868 0.049 0.000 0.863 70 T HN 0.472 nan 8.240 nan 0.000 0.436 71 A N 0.982 123.815 122.820 0.022 0.000 1.898 71 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 71 A C 2.225 179.763 177.584 -0.076 0.000 1.181 71 A CA 1.129 53.161 52.037 -0.007 0.000 0.620 71 A CB -0.734 18.273 19.000 0.011 0.000 0.819 71 A HN 0.404 nan 8.150 nan 0.000 0.442 72 L N 0.290 121.443 121.223 -0.116 0.000 2.046 72 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 72 L C 2.369 179.001 176.870 -0.396 0.000 1.077 72 L CA 2.288 56.940 54.840 -0.314 0.000 0.747 72 L CB -1.125 40.733 42.059 -0.335 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.432 73 G N -1.022 107.639 108.800 -0.231 0.000 2.440 73 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 73 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 73 G C 1.528 176.313 174.900 -0.193 0.000 1.154 73 G CA 0.635 45.578 45.100 -0.261 0.000 0.767 73 G HN 0.601 nan 8.290 nan 0.000 0.552 74 G N 0.932 109.675 108.800 -0.094 0.000 2.418 74 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 74 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 74 G C 1.772 176.614 174.900 -0.096 0.000 1.158 74 G CA 0.829 45.888 45.100 -0.068 0.000 0.771 74 G HN 0.454 nan 8.290 nan 0.000 0.545 75 I N 0.307 120.797 120.570 -0.133 0.000 2.142 75 I HA -0.124 4.046 4.170 -0.001 0.000 0.240 75 I C 2.716 178.757 176.117 -0.127 0.000 1.078 75 I CA 0.747 61.979 61.300 -0.114 0.000 1.343 75 I CB -0.246 37.651 38.000 -0.172 0.000 1.046 75 I HN 0.120 nan 8.210 nan 0.000 0.405 76 L N 0.447 121.517 121.223 -0.255 0.000 2.083 76 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 76 L C 2.388 179.121 176.870 -0.227 0.000 1.083 76 L CA 1.462 56.168 54.840 -0.223 0.000 0.752 76 L CB -0.583 41.214 42.059 -0.438 0.000 0.899 76 L HN 0.170 nan 8.230 nan 0.000 0.433 77 K N -0.180 120.097 120.400 -0.204 0.000 2.362 77 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 77 K C 1.669 178.148 176.600 -0.202 0.000 1.046 77 K CA 0.620 56.812 56.287 -0.158 0.000 0.952 77 K CB 0.065 32.513 32.500 -0.086 0.000 0.753 77 K HN 0.102 nan 8.250 nan 0.000 0.466 78 K N 1.137 121.416 120.400 -0.202 0.000 2.487 78 K HA 0.048 4.367 4.320 -0.001 0.000 0.192 78 K C 0.304 176.665 176.600 -0.398 0.000 1.027 78 K CA 0.316 56.487 56.287 -0.194 0.000 1.054 78 K CB 0.100 32.564 32.500 -0.061 0.000 0.824 78 K HN 0.157 nan 8.250 nan 0.000 0.510 79 K N -1.380 118.545 120.400 -0.791 0.000 1.867 79 K HA -0.256 4.064 4.320 -0.001 0.000 0.140 79 K C 1.256 177.205 176.600 -1.084 0.000 1.408 79 K CA 1.430 56.640 56.287 -1.795 0.000 0.461 79 K CB -1.644 29.935 32.500 -1.536 0.000 0.594 79 K HN 0.379 nan 8.250 nan 0.000 0.888 80 G N 0.940 109.288 108.800 -0.753 0.000 2.807 80 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.207 80 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.207 80 G C -0.040 174.289 174.900 -0.952 0.000 1.151 80 G CA 0.992 45.735 45.100 -0.594 0.000 0.800 80 G HN 0.475 nan 8.290 nan 0.000 0.523 81 H N -1.216 117.596 119.070 -0.431 0.000 2.695 81 H HA 0.207 4.763 4.556 -0.001 0.000 0.222 81 H C 0.194 175.417 175.328 -0.174 0.000 1.412 81 H CA -0.638 55.243 56.048 -0.278 0.000 1.347 81 H CB -0.086 29.564 29.762 -0.185 0.000 1.858 81 H HN 0.593 nan 8.280 nan 0.000 0.519 82 H N -1.186 117.877 119.070 -0.012 0.000 2.475 82 H HA 0.238 4.793 4.556 -0.001 0.000 0.276 82 H C 0.351 175.684 175.328 0.009 0.000 1.126 82 H CA -0.225 55.817 56.048 -0.011 0.000 1.023 82 H CB 0.668 30.417 29.762 -0.023 0.000 1.669 82 H HN 0.149 nan 8.280 nan 0.000 0.573 83 E N 2.193 122.503 120.200 0.184 0.000 2.110 83 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 83 E C 2.357 179.017 176.600 0.100 0.000 0.988 83 E CA 1.506 57.994 56.400 0.147 0.000 0.804 83 E CB -0.149 29.602 29.700 0.086 0.000 0.745 83 E HN 0.659 nan 8.360 nan 0.000 0.458 84 A N 0.459 123.327 122.820 0.079 0.000 1.969 84 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 84 A C 1.904 179.520 177.584 0.054 0.000 1.169 84 A CA 1.544 53.614 52.037 0.056 0.000 0.635 84 A CB -0.278 18.746 19.000 0.041 0.000 0.810 84 A HN 0.108 nan 8.150 nan 0.000 0.445 85 E N -0.505 119.733 120.200 0.063 0.000 2.122 85 E HA 0.042 4.392 4.350 -0.001 0.000 0.190 85 E C 1.900 178.525 176.600 0.041 0.000 0.977 85 E CA 0.575 57.002 56.400 0.046 0.000 0.820 85 E CB -0.256 29.466 29.700 0.037 0.000 0.770 85 E HN 0.570 nan 8.360 nan 0.000 0.462 86 L N 0.404 121.650 121.223 0.038 0.000 2.072 86 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 86 L C 1.930 178.813 176.870 0.022 0.000 1.079 86 L CA 1.278 56.118 54.840 0.000 0.000 0.752 86 L CB -0.353 41.667 42.059 -0.066 0.000 0.906 86 L HN 0.180 nan 8.230 nan 0.000 0.436 87 T N 0.858 115.438 114.554 0.043 0.000 2.570 87 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 87 T C -0.631 174.107 174.700 0.062 0.000 1.071 87 T CA 2.161 64.291 62.100 0.050 0.000 1.172 87 T CB -1.434 67.463 68.868 0.049 0.000 0.864 87 T HN 0.332 nan 8.240 nan 0.000 0.421 88 P HA -0.004 nan 4.420 nan 0.000 0.218 88 P C 1.599 178.970 177.300 0.119 0.000 1.148 88 P CA 0.676 63.823 63.100 0.078 0.000 0.822 88 P CB -0.174 31.569 31.700 0.071 0.000 0.784 89 L N -0.458 120.837 121.223 0.121 0.000 2.109 89 L HA 0.044 4.383 4.340 -0.001 0.000 0.207 89 L C 2.376 179.382 176.870 0.228 0.000 1.086 89 L CA 1.630 56.573 54.840 0.172 0.000 0.760 89 L CB -1.365 40.736 42.059 0.070 0.000 0.910 89 L HN -0.125 nan 8.230 nan 0.000 0.437 90 A N -1.047 121.859 122.820 0.142 0.000 1.902 90 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 90 A C 2.178 179.929 177.584 0.280 0.000 1.181 90 A CA 1.869 54.046 52.037 0.234 0.000 0.623 90 A CB -0.552 18.525 19.000 0.129 0.000 0.818 90 A HN 0.620 nan 8.150 nan 0.000 0.443 91 Q N 0.025 119.916 119.800 0.152 0.000 2.050 91 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 91 Q C 2.532 178.530 176.000 -0.004 0.000 0.980 91 Q CA 2.147 57.987 55.803 0.061 0.000 0.840 91 Q CB -0.291 28.471 28.738 0.040 0.000 0.898 91 Q HN 0.859 nan 8.270 nan 0.000 0.424 92 S N -0.348 115.388 115.700 0.059 0.000 2.387 92 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 92 S C 1.547 176.040 174.600 -0.178 0.000 1.026 92 S CA 1.086 59.231 58.200 -0.090 0.000 0.972 92 S CB -0.367 62.845 63.200 0.019 0.000 0.814 92 S HN 0.389 nan 8.310 nan 0.000 0.477 93 H N 1.785 120.894 119.070 0.065 0.000 2.462 93 H HA 0.410 4.965 4.556 -0.001 0.000 0.292 93 H C 2.411 177.602 175.328 -0.228 0.000 1.049 93 H CA 1.042 57.164 56.048 0.123 0.000 1.334 93 H CB -0.504 29.449 29.762 0.319 0.000 1.404 93 H HN 0.576 nan 8.280 nan 0.000 0.544 94 A N -0.285 122.344 122.820 -0.318 0.000 1.854 94 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 94 A C 2.261 179.224 177.584 -1.037 0.000 1.192 94 A CA 2.051 53.426 52.037 -1.102 0.000 0.611 94 A CB -0.633 17.984 19.000 -0.639 0.000 0.832 94 A HN 0.411 nan 8.150 nan 0.000 0.442 95 T N -0.999 113.221 114.554 -0.555 0.000 2.925 95 T HA 0.022 4.372 4.350 -0.001 0.000 0.245 95 T C 2.036 176.501 174.700 -0.392 0.000 1.025 95 T CA 1.359 63.203 62.100 -0.425 0.000 1.149 95 T CB -0.092 68.615 68.868 -0.268 0.000 0.866 95 T HN 0.500 nan 8.240 nan 0.000 0.437 96 K N 0.212 120.339 120.400 -0.454 0.000 2.021 96 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 96 K C 2.237 178.556 176.600 -0.468 0.000 1.047 96 K CA 1.059 57.049 56.287 -0.495 0.000 0.943 96 K CB -0.006 32.115 32.500 -0.633 0.000 0.725 96 K HN 0.331 nan 8.250 nan 0.000 0.439 97 H N 0.663 119.556 119.070 -0.295 0.000 2.482 97 H HA 0.142 4.697 4.556 -0.001 0.000 0.286 97 H C -0.042 175.136 175.328 -0.251 0.000 1.017 97 H CA 0.696 56.563 56.048 -0.301 0.000 1.322 97 H CB 0.124 29.622 29.762 -0.440 0.000 1.426 97 H HN 0.128 nan 8.280 nan 0.000 0.546 98 K N 0.865 121.107 120.400 -0.263 0.000 3.939 98 K HA -0.117 4.203 4.320 -0.001 0.000 0.281 98 K C -0.947 175.631 176.600 -0.037 0.000 0.981 98 K CA 0.081 56.178 56.287 -0.316 0.000 0.833 98 K CB -1.141 31.248 32.500 -0.184 0.000 1.501 98 K HN 0.165 nan 8.250 nan 0.000 0.445 99 I N 2.046 122.653 120.570 0.062 0.000 2.307 99 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 99 I C -1.541 174.776 176.117 0.333 0.000 1.021 99 I CA -2.672 58.767 61.300 0.232 0.000 1.224 99 I CB 0.329 38.566 38.000 0.396 0.000 1.376 99 I HN 0.058 nan 8.210 nan 0.000 0.470 100 P HA 0.104 nan 4.420 nan 0.000 0.272 100 P C 1.188 178.539 177.300 0.085 0.000 1.230 100 P CA -0.234 62.862 63.100 -0.007 0.000 0.788 100 P CB 1.423 32.938 31.700 -0.309 0.000 0.949 101 V N 2.007 121.963 119.914 0.070 0.000 2.490 101 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 101 V C 2.510 178.555 176.094 -0.082 0.000 1.061 101 V CA 2.484 64.789 62.300 0.008 0.000 1.064 101 V CB -1.401 30.396 31.823 -0.043 0.000 0.670 101 V HN 0.717 nan 8.190 nan 0.000 0.461 102 K N -0.682 119.615 120.400 -0.172 0.000 2.152 102 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 102 K C 2.089 178.378 176.600 -0.519 0.000 1.048 102 K CA 2.001 58.071 56.287 -0.362 0.000 0.933 102 K CB -0.522 31.748 32.500 -0.383 0.000 0.721 102 K HN 0.391 nan 8.250 nan 0.000 0.447 103 Y N 1.666 121.729 120.300 -0.396 0.000 2.314 103 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 103 Y C 2.159 178.066 175.900 0.011 0.000 1.129 103 Y CA 0.028 58.032 58.100 -0.159 0.000 1.201 103 Y CB -0.515 38.014 38.460 0.114 0.000 0.999 103 Y HN -0.038 nan 8.280 nan 0.000 0.541 104 L N -0.364 120.966 121.223 0.179 0.000 2.083 104 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 104 L C 2.163 179.109 176.870 0.126 0.000 1.083 104 L CA 1.475 56.417 54.840 0.171 0.000 0.752 104 L CB -0.505 41.602 42.059 0.080 0.000 0.899 104 L HN 0.190 nan 8.230 nan 0.000 0.433 105 E N -0.275 119.931 120.200 0.010 0.000 2.072 105 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 105 E C 2.159 178.842 176.600 0.139 0.000 0.985 105 E CA 1.106 57.522 56.400 0.026 0.000 0.801 105 E CB -0.096 29.562 29.700 -0.071 0.000 0.750 105 E HN 0.293 nan 8.360 nan 0.000 0.452 106 F N 0.712 120.664 119.950 0.003 0.000 2.126 106 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 106 F C 2.256 178.073 175.800 0.029 0.000 1.096 106 F CA 0.657 58.593 58.000 -0.106 0.000 1.255 106 F CB -0.666 38.113 39.000 -0.369 0.000 0.997 106 F HN 0.044 nan 8.300 nan 0.000 0.479 107 I N -1.096 119.633 120.570 0.266 0.000 2.500 107 I HA -0.228 3.941 4.170 -0.001 0.000 0.252 107 I C 2.219 178.436 176.117 0.166 0.000 1.142 107 I CA 0.717 62.135 61.300 0.197 0.000 1.451 107 I CB -0.174 37.951 38.000 0.207 0.000 1.093 107 I HN -0.007 nan 8.210 nan 0.000 0.430 108 S N 0.685 116.493 115.700 0.179 0.000 2.356 108 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 108 S C 1.695 176.387 174.600 0.154 0.000 1.032 108 S CA 1.563 59.858 58.200 0.157 0.000 1.005 108 S CB -0.260 63.036 63.200 0.160 0.000 0.867 108 S HN 0.494 nan 8.310 nan 0.000 0.449 109 E N 1.356 121.659 120.200 0.173 0.000 2.058 109 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 109 E C 2.323 179.006 176.600 0.139 0.000 0.997 109 E CA 1.150 57.650 56.400 0.167 0.000 0.801 109 E CB -0.295 29.529 29.700 0.206 0.000 0.746 109 E HN 0.510 nan 8.360 nan 0.000 0.450 110 A N 0.809 123.707 122.820 0.129 0.000 1.933 110 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 110 A C 2.174 179.794 177.584 0.060 0.000 1.175 110 A CA 1.138 53.221 52.037 0.077 0.000 0.628 110 A CB -0.591 18.441 19.000 0.053 0.000 0.814 110 A HN 0.157 nan 8.150 nan 0.000 0.444 111 I N -0.282 120.340 120.570 0.087 0.000 2.142 111 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 111 I C 2.321 178.481 176.117 0.073 0.000 1.078 111 I CA 1.504 62.859 61.300 0.092 0.000 1.343 111 I CB -0.349 37.735 38.000 0.140 0.000 1.046 111 I HN 0.309 nan 8.210 nan 0.000 0.405 112 I N 0.226 120.869 120.570 0.122 0.000 2.163 112 I HA -0.342 3.827 4.170 -0.001 0.000 0.243 112 I C 2.609 178.803 176.117 0.130 0.000 1.085 112 I CA 1.556 62.962 61.300 0.178 0.000 1.347 112 I CB -0.529 37.627 38.000 0.260 0.000 1.044 112 I HN 0.310 nan 8.210 nan 0.000 0.408 113 Q N 0.116 119.975 119.800 0.098 0.000 2.135 113 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 113 Q C 2.409 178.409 176.000 -0.000 0.000 0.981 113 Q CA 1.589 57.428 55.803 0.061 0.000 0.856 113 Q CB -0.193 28.570 28.738 0.042 0.000 0.902 113 Q HN 0.409 nan 8.270 nan 0.000 0.425 114 V N 0.869 120.763 119.914 -0.032 0.000 2.358 114 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 114 V C 2.146 178.162 176.094 -0.129 0.000 1.047 114 V CA 1.459 63.709 62.300 -0.084 0.000 1.035 114 V CB -0.472 31.310 31.823 -0.068 0.000 0.658 114 V HN 0.330 nan 8.190 nan 0.000 0.452 115 L N -0.312 120.812 121.223 -0.165 0.000 2.017 115 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 115 L C 2.667 179.362 176.870 -0.291 0.000 1.073 115 L CA 1.846 56.481 54.840 -0.343 0.000 0.745 115 L CB -0.655 40.844 42.059 -0.934 0.000 0.894 115 L HN 0.354 nan 8.230 nan 0.000 0.432 116 Q N -0.126 119.623 119.800 -0.085 0.000 2.096 116 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 116 Q C 2.375 178.399 176.000 0.040 0.000 0.982 116 Q CA 2.361 58.281 55.803 0.194 0.000 0.850 116 Q CB -0.373 28.522 28.738 0.263 0.000 0.901 116 Q HN 0.348 nan 8.270 nan 0.000 0.422 117 S N -0.595 115.077 115.700 -0.046 0.000 2.348 117 S HA -0.146 4.324 4.470 -0.001 0.000 0.221 117 S C 1.670 176.159 174.600 -0.185 0.000 1.033 117 S CA 1.573 59.715 58.200 -0.097 0.000 1.010 117 S CB -0.144 62.987 63.200 -0.115 0.000 0.891 117 S HN 0.493 nan 8.310 nan 0.000 0.442 118 K N -0.569 119.626 120.400 -0.341 0.000 2.243 118 K HA 0.064 4.384 4.320 -0.001 0.000 0.201 118 K C 0.186 176.334 176.600 -0.753 0.000 1.051 118 K CA 0.733 56.650 56.287 -0.617 0.000 0.970 118 K CB 0.036 31.979 32.500 -0.927 0.000 0.755 118 K HN 0.527 nan 8.250 nan 0.000 0.465 119 H N -1.021 118.036 119.070 -0.021 0.000 2.825 119 H HA 0.171 4.726 4.556 -0.001 0.000 0.226 119 H C -2.308 173.080 175.328 0.101 0.000 1.414 119 H CA -1.673 54.385 56.048 0.017 0.000 1.198 119 H CB 0.678 30.435 29.762 -0.009 0.000 2.013 119 H HN -0.002 nan 8.280 nan 0.000 0.530 120 P HA -0.150 nan 4.420 nan 0.000 0.215 120 P C 2.021 179.417 177.300 0.159 0.000 1.157 120 P CA 1.772 64.975 63.100 0.171 0.000 0.874 120 P CB -0.027 31.727 31.700 0.090 0.000 0.790 121 G N 0.104 108.977 108.800 0.122 0.000 2.440 121 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 121 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 121 G C 1.044 176.012 174.900 0.113 0.000 1.154 121 G CA 1.010 46.166 45.100 0.094 0.000 0.767 121 G HN 0.225 nan 8.290 nan 0.000 0.552 122 D N -0.907 119.587 120.400 0.157 0.000 2.339 122 D HA 0.091 4.731 4.640 -0.001 0.000 0.217 122 D C -0.255 176.205 176.300 0.266 0.000 1.050 122 D CA -0.114 53.981 54.000 0.159 0.000 0.856 122 D CB 0.330 41.194 40.800 0.107 0.000 0.922 122 D HN 0.241 nan 8.370 nan 0.000 0.518 123 F N 1.548 121.539 119.950 0.069 0.000 2.471 123 F HA 0.451 4.978 4.527 -0.001 0.000 0.318 123 F C 0.765 176.591 175.800 0.044 0.000 1.308 123 F CA -1.042 56.997 58.000 0.065 0.000 1.162 123 F CB 0.321 39.377 39.000 0.093 0.000 1.383 123 F HN -0.231 nan 8.300 nan 0.000 0.552 124 G N 0.854 109.631 108.800 -0.039 0.000 2.508 124 G HA2 0.391 4.351 3.960 -0.001 0.000 0.278 124 G HA3 0.391 4.351 3.960 -0.001 0.000 0.278 124 G C 1.066 175.852 174.900 -0.190 0.000 1.389 124 G CA -0.032 45.016 45.100 -0.087 0.000 1.050 124 G HN 0.566 nan 8.290 nan 0.000 0.522 125 A N -0.312 122.430 122.820 -0.130 0.000 1.859 125 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 125 A C 2.046 179.538 177.584 -0.154 0.000 1.198 125 A CA 2.535 54.489 52.037 -0.138 0.000 0.629 125 A CB -0.789 18.161 19.000 -0.083 0.000 0.830 125 A HN 0.519 nan 8.150 nan 0.000 0.446 126 D N -0.216 120.121 120.400 -0.106 0.000 2.117 126 D HA -0.038 4.602 4.640 -0.001 0.000 0.197 126 D C 2.221 178.457 176.300 -0.106 0.000 0.987 126 D CA 1.623 55.569 54.000 -0.089 0.000 0.829 126 D CB -0.556 40.213 40.800 -0.051 0.000 0.961 126 D HN 0.447 nan 8.370 nan 0.000 0.460 127 A N 0.614 123.366 122.820 -0.113 0.000 1.933 127 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 127 A C 2.119 179.575 177.584 -0.214 0.000 1.175 127 A CA 1.412 53.408 52.037 -0.068 0.000 0.628 127 A CB -0.565 18.468 19.000 0.055 0.000 0.814 127 A HN 0.188 nan 8.150 nan 0.000 0.444 128 Q N -0.816 118.639 119.800 -0.575 0.000 2.050 128 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 128 Q C 2.178 178.043 176.000 -0.226 0.000 0.980 128 Q CA 1.530 56.922 55.803 -0.684 0.000 0.840 128 Q CB -0.418 27.933 28.738 -0.645 0.000 0.898 128 Q HN 0.650 nan 8.270 nan 0.000 0.424 129 G N 0.178 108.874 108.800 -0.172 0.000 2.418 129 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 129 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 129 G C 1.439 176.285 174.900 -0.090 0.000 1.158 129 G CA 0.918 45.956 45.100 -0.104 0.000 0.771 129 G HN 0.465 nan 8.290 nan 0.000 0.545 130 A N 0.333 123.097 122.820 -0.093 0.000 1.902 130 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 130 A C 2.323 179.856 177.584 -0.085 0.000 1.181 130 A CA 2.255 54.224 52.037 -0.113 0.000 0.623 130 A CB -0.388 18.562 19.000 -0.084 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 M N -0.050 119.569 119.600 0.031 0.000 2.117 131 M HA -0.094 4.385 4.480 -0.001 0.000 0.262 131 M C 2.268 178.612 176.300 0.073 0.000 1.065 131 M CA 2.190 57.564 55.300 0.123 0.000 1.114 131 M CB -0.635 32.179 32.600 0.357 0.000 1.361 131 M HN 0.382 nan 8.290 nan 0.000 0.408 132 S N -0.247 115.486 115.700 0.055 0.000 2.370 132 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 132 S C 1.969 176.570 174.600 0.001 0.000 1.033 132 S CA 1.662 59.887 58.200 0.042 0.000 1.011 132 S CB -0.239 62.977 63.200 0.027 0.000 0.852 132 S HN 0.610 nan 8.310 nan 0.000 0.457 133 K N 0.638 121.004 120.400 -0.057 0.000 2.097 133 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 133 K C 2.416 178.949 176.600 -0.112 0.000 1.050 133 K CA 1.089 57.317 56.287 -0.098 0.000 0.938 133 K CB -0.370 32.030 32.500 -0.167 0.000 0.718 133 K HN 0.446 nan 8.250 nan 0.000 0.442 134 A N 1.453 124.181 122.820 -0.152 0.000 1.877 134 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 134 A C 2.094 179.718 177.584 0.066 0.000 1.186 134 A CA 1.236 53.210 52.037 -0.105 0.000 0.620 134 A CB -0.588 18.351 19.000 -0.101 0.000 0.822 134 A HN 0.152 nan 8.150 nan 0.000 0.443 135 L N -0.903 120.354 121.223 0.057 0.000 2.156 135 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 135 L C 2.610 179.585 176.870 0.174 0.000 1.095 135 L CA 1.507 56.422 54.840 0.125 0.000 0.770 135 L CB -0.442 41.676 42.059 0.097 0.000 0.914 135 L HN 0.607 nan 8.230 nan 0.000 0.439 136 E N 0.730 120.985 120.200 0.092 0.000 2.072 136 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 136 E C 2.232 178.870 176.600 0.062 0.000 0.985 136 E CA 1.071 57.508 56.400 0.061 0.000 0.801 136 E CB 0.034 29.748 29.700 0.023 0.000 0.750 136 E HN 0.312 nan 8.360 nan 0.000 0.452 137 L N 0.595 121.872 121.223 0.090 0.000 2.046 137 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 137 L C 2.154 179.119 176.870 0.158 0.000 1.077 137 L CA 1.729 56.644 54.840 0.125 0.000 0.747 137 L CB -0.785 41.383 42.059 0.181 0.000 0.896 137 L HN 0.263 nan 8.230 nan 0.000 0.432 138 F N 0.602 120.567 119.950 0.025 0.000 2.069 138 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 138 F C 2.503 178.236 175.800 -0.111 0.000 1.113 138 F CA 1.893 59.839 58.000 -0.091 0.000 1.214 138 F CB -0.381 38.550 39.000 -0.115 0.000 0.978 138 F HN 0.013 nan 8.300 nan 0.000 0.474 139 R N 0.450 120.812 120.500 -0.230 0.000 2.073 139 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 139 R C 2.066 178.190 176.300 -0.292 0.000 1.134 139 R CA 1.899 57.791 56.100 -0.347 0.000 0.952 139 R CB -0.978 29.260 30.300 -0.103 0.000 0.850 139 R HN 0.495 nan 8.270 nan 0.000 0.433 140 N N 0.316 118.925 118.700 -0.151 0.000 2.120 140 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 140 N C 1.117 176.546 175.510 -0.136 0.000 1.024 140 N CA 1.214 54.197 53.050 -0.112 0.000 0.852 140 N CB -0.063 38.397 38.487 -0.044 0.000 1.003 140 N HN 0.166 nan 8.380 nan 0.000 0.424 141 D N 0.430 120.751 120.400 -0.131 0.000 2.149 141 D HA -0.060 4.580 4.640 -0.001 0.000 0.201 141 D C 2.015 178.170 176.300 -0.241 0.000 0.972 141 D CA 0.770 54.707 54.000 -0.104 0.000 0.835 141 D CB -0.056 40.776 40.800 0.053 0.000 0.966 141 D HN 0.209 nan 8.370 nan 0.000 0.476 142 M N 0.538 119.856 119.600 -0.470 0.000 2.086 142 M HA -0.062 4.418 4.480 -0.001 0.000 0.261 142 M C 2.319 178.224 176.300 -0.660 0.000 1.067 142 M CA 0.899 55.805 55.300 -0.657 0.000 1.116 142 M CB -0.993 31.029 32.600 -0.963 0.000 1.348 142 M HN -0.019 nan 8.290 nan 0.000 0.407 143 A N 0.274 122.800 122.820 -0.491 0.000 1.908 143 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 143 A C 2.409 179.948 177.584 -0.075 0.000 1.181 143 A CA 2.309 54.189 52.037 -0.261 0.000 0.627 143 A CB -0.938 17.964 19.000 -0.162 0.000 0.818 143 A HN 0.503 nan 8.150 nan 0.000 0.445 144 A N -0.528 122.243 122.820 -0.083 0.000 1.930 144 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 144 A C 2.069 179.666 177.584 0.021 0.000 1.175 144 A CA 2.239 54.263 52.037 -0.020 0.000 0.627 144 A CB -0.357 18.627 19.000 -0.025 0.000 0.815 144 A HN 0.439 nan 8.150 nan 0.000 0.443 145 K N -1.299 119.103 120.400 0.002 0.000 2.148 145 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 145 K C 1.647 178.372 176.600 0.208 0.000 1.050 145 K CA 1.216 57.542 56.287 0.066 0.000 0.942 145 K CB -0.494 32.027 32.500 0.035 0.000 0.724 145 K HN 0.457 nan 8.250 nan 0.000 0.446 146 Y N 1.244 121.570 120.300 0.043 0.000 2.200 146 Y HA -0.104 4.446 4.550 -0.001 0.000 0.290 146 Y C 2.171 178.116 175.900 0.076 0.000 1.137 146 Y CA 0.989 59.160 58.100 0.117 0.000 1.163 146 Y CB -0.569 37.974 38.460 0.138 0.000 0.988 146 Y HN 0.097 nan 8.280 nan 0.000 0.518 147 K N 0.758 121.268 120.400 0.184 0.000 1.991 147 K HA -0.278 4.042 4.320 -0.001 0.000 0.212 147 K C 2.095 178.738 176.600 0.072 0.000 1.049 147 K CA 1.999 58.335 56.287 0.082 0.000 0.932 147 K CB -0.304 32.221 32.500 0.042 0.000 0.717 147 K HN 0.382 nan 8.250 nan 0.000 0.441 148 E N 0.446 120.690 120.200 0.074 0.000 2.160 148 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 148 E C 1.967 178.604 176.600 0.062 0.000 0.991 148 E CA 1.021 57.455 56.400 0.057 0.000 0.810 148 E CB -0.021 29.711 29.700 0.053 0.000 0.742 148 E HN 0.351 nan 8.360 nan 0.000 0.466 149 L N -0.995 120.282 121.223 0.090 0.000 2.492 149 L HA 0.121 4.461 4.340 -0.001 0.000 0.223 149 L C 1.601 178.507 176.870 0.061 0.000 1.132 149 L CA 0.540 55.423 54.840 0.072 0.000 0.850 149 L CB 0.159 42.270 42.059 0.087 0.000 0.966 149 L HN 0.458 nan 8.230 nan 0.000 0.454 150 G N -0.219 108.623 108.800 0.071 0.000 2.175 150 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 150 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 150 G C 0.051 175.006 174.900 0.093 0.000 0.982 150 G CA -0.290 44.844 45.100 0.056 0.000 0.641 150 G HN 0.166 nan 8.290 nan 0.000 0.527 151 F N 2.166 122.065 119.950 -0.084 0.000 2.411 151 F HA 0.697 5.224 4.527 -0.001 0.000 0.350 151 F C 0.372 176.103 175.800 -0.116 0.000 1.114 151 F CA -1.866 56.041 58.000 -0.154 0.000 1.135 151 F CB 1.466 40.269 39.000 -0.328 0.000 1.120 151 F HN 0.022 nan 8.300 nan 0.000 0.495 152 Q N 5.396 124.875 119.800 -0.535 0.000 2.324 152 Q HA 0.259 4.599 4.340 -0.001 0.000 0.257 152 Q C 0.352 175.597 176.000 -1.259 0.000 1.080 152 Q CA 0.015 55.456 55.803 -0.604 0.000 0.907 152 Q CB 0.642 29.176 28.738 -0.340 0.000 1.274 152 Q HN 0.966 nan 8.270 nan 0.000 0.434 153 G N 0.000 108.262 108.800 -0.896 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.770 45.100 -0.550 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925