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 1vxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.051 176.094 -0.071 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.846 31.823 0.039 0.000 1.184 2 L N 3.053 124.185 121.223 -0.152 0.000 2.375 2 L HA 0.742 5.084 4.340 0.003 0.000 0.271 2 L C 1.195 177.961 176.870 -0.172 0.000 1.107 2 L CA 0.918 55.523 54.840 -0.390 0.000 0.806 2 L CB 1.628 42.985 42.059 -1.171 0.000 1.146 2 L HN 1.131 nan 8.230 nan 0.000 0.447 3 S N 0.637 116.259 115.700 -0.131 0.000 2.606 3 S HA 0.059 4.530 4.470 0.003 0.000 0.257 3 S C 0.996 175.657 174.600 0.102 0.000 1.327 3 S CA -0.187 58.014 58.200 0.002 0.000 0.984 3 S CB 0.593 63.788 63.200 -0.009 0.000 0.941 3 S HN 0.640 nan 8.310 nan 0.000 0.576 4 E N 1.222 121.522 120.200 0.167 0.000 2.110 4 E HA -0.001 4.351 4.350 0.003 0.000 0.193 4 E C 2.071 178.770 176.600 0.166 0.000 0.988 4 E CA 1.775 58.310 56.400 0.224 0.000 0.804 4 E CB -1.170 28.616 29.700 0.142 0.000 0.745 4 E HN 0.829 nan 8.360 nan 0.000 0.458 5 G N 0.131 108.981 108.800 0.082 0.000 2.422 5 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 5 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 5 G C 1.426 176.343 174.900 0.029 0.000 1.146 5 G CA 0.815 45.945 45.100 0.049 0.000 0.769 5 G HN 0.351 nan 8.290 nan 0.000 0.547 6 E N -0.641 119.540 120.200 -0.032 0.000 2.152 6 E HA -0.064 4.288 4.350 0.003 0.000 0.192 6 E C 2.100 178.650 176.600 -0.083 0.000 0.983 6 E CA 0.354 56.687 56.400 -0.112 0.000 0.818 6 E CB -0.148 29.407 29.700 -0.242 0.000 0.758 6 E HN 0.708 nan 8.360 nan 0.000 0.467 7 W N 1.545 122.861 121.300 0.027 0.000 2.402 7 W HA -0.146 4.520 4.660 0.009 0.000 0.286 7 W C 2.532 179.082 176.519 0.051 0.000 1.221 7 W CA 0.782 58.147 57.345 0.033 0.000 1.257 7 W CB 0.106 29.582 29.460 0.028 0.000 1.120 7 W HN 0.142 nan 8.180 nan 0.000 0.551 8 Q N 0.669 120.635 119.800 0.276 0.000 2.119 8 Q HA -0.195 4.147 4.340 0.003 0.000 0.201 8 Q C 1.979 178.093 176.000 0.189 0.000 0.972 8 Q CA 1.424 57.346 55.803 0.199 0.000 0.847 8 Q CB -0.399 28.416 28.738 0.128 0.000 0.903 8 Q HN 0.356 nan 8.270 nan 0.000 0.433 9 L N -0.065 121.242 121.223 0.141 0.000 2.131 9 L HA -0.161 4.181 4.340 0.003 0.000 0.210 9 L C 2.363 179.365 176.870 0.220 0.000 1.092 9 L CA 0.580 55.508 54.840 0.147 0.000 0.759 9 L CB -0.291 41.808 42.059 0.068 0.000 0.903 9 L HN 0.118 nan 8.230 nan 0.000 0.435 10 V N -0.093 119.952 119.914 0.217 0.000 2.283 10 V HA -0.238 3.883 4.120 0.003 0.000 0.243 10 V C 2.245 178.518 176.094 0.297 0.000 1.039 10 V CA 1.559 64.013 62.300 0.257 0.000 1.016 10 V CB -0.236 31.742 31.823 0.257 0.000 0.650 10 V HN 0.335 nan 8.190 nan 0.000 0.449 11 L N -0.865 120.532 121.223 0.290 0.000 2.240 11 L HA -0.098 4.244 4.340 0.003 0.000 0.211 11 L C 2.495 179.509 176.870 0.240 0.000 1.106 11 L CA 1.186 56.182 54.840 0.260 0.000 0.793 11 L CB -0.674 41.505 42.059 0.201 0.000 0.927 11 L HN 0.449 nan 8.230 nan 0.000 0.446 12 H N -0.326 118.831 119.070 0.145 0.000 2.321 12 H HA -0.177 4.380 4.556 0.002 0.000 0.300 12 H C 2.165 177.534 175.328 0.067 0.000 1.087 12 H CA 2.038 58.143 56.048 0.096 0.000 1.319 12 H CB -0.030 29.783 29.762 0.086 0.000 1.379 12 H HN 0.019 nan 8.280 nan 0.000 0.501 13 V N 0.390 120.361 119.914 0.096 0.000 2.515 13 V HA -0.171 3.951 4.120 0.003 0.000 0.250 13 V C 2.094 178.094 176.094 -0.158 0.000 1.058 13 V CA 1.687 63.950 62.300 -0.061 0.000 1.064 13 V CB -0.534 31.360 31.823 0.117 0.000 0.675 13 V HN 0.689 nan 8.190 nan 0.000 0.461 14 W N 0.370 121.578 121.300 -0.153 0.000 2.402 14 W HA -0.129 4.532 4.660 0.001 0.000 0.286 14 W C 2.272 178.662 176.519 -0.215 0.000 1.221 14 W CA 1.451 58.686 57.345 -0.184 0.000 1.257 14 W CB -0.232 29.176 29.460 -0.086 0.000 1.120 14 W HN 0.399 nan 8.180 nan 0.000 0.551 15 A N 0.919 123.692 122.820 -0.080 0.000 1.940 15 A HA -0.250 4.072 4.320 0.003 0.000 0.219 15 A C 1.818 179.232 177.584 -0.282 0.000 1.176 15 A CA 2.127 54.077 52.037 -0.145 0.000 0.631 15 A CB -0.634 18.301 19.000 -0.108 0.000 0.814 15 A HN 0.181 nan 8.150 nan 0.000 0.446 16 K N -0.551 119.619 120.400 -0.383 0.000 2.057 16 K HA 0.003 4.325 4.320 0.003 0.000 0.206 16 K C 1.752 178.074 176.600 -0.463 0.000 1.050 16 K CA 1.207 57.259 56.287 -0.391 0.000 0.935 16 K CB -0.555 31.617 32.500 -0.547 0.000 0.715 16 K HN 0.246 nan 8.250 nan 0.000 0.439 17 V N 1.611 121.036 119.914 -0.816 0.000 2.469 17 V HA -0.236 3.886 4.120 0.003 0.000 0.251 17 V C 1.630 177.213 176.094 -0.852 0.000 1.064 17 V CA 1.764 63.325 62.300 -1.232 0.000 1.066 17 V CB -0.430 30.351 31.823 -1.737 0.000 0.667 17 V HN 0.377 nan 8.190 nan 0.000 0.461 18 E N -0.052 119.757 120.200 -0.653 0.000 2.478 18 E HA -0.009 4.342 4.350 0.003 0.000 0.198 18 E C 2.130 178.608 176.600 -0.203 0.000 1.046 18 E CA 0.728 56.903 56.400 -0.375 0.000 0.870 18 E CB -0.095 29.456 29.700 -0.248 0.000 0.818 18 E HN 0.631 nan 8.360 nan 0.000 0.527 19 A N 1.297 124.010 122.820 -0.178 0.000 2.067 19 A HA -0.100 4.222 4.320 0.003 0.000 0.217 19 A C 0.967 178.531 177.584 -0.032 0.000 1.156 19 A CA 0.885 52.877 52.037 -0.075 0.000 0.683 19 A CB 0.359 19.336 19.000 -0.039 0.000 0.808 19 A HN 0.074 nan 8.150 nan 0.000 0.455 20 D N -1.427 118.965 120.400 -0.014 0.000 3.118 20 D HA 0.237 4.879 4.640 0.003 0.000 0.259 20 D C 0.653 177.016 176.300 0.105 0.000 1.292 20 D CA -0.182 53.856 54.000 0.062 0.000 0.784 20 D CB 0.107 40.968 40.800 0.100 0.000 1.413 20 D HN -0.118 nan 8.370 nan 0.000 0.583 21 V N 1.142 121.033 119.914 -0.038 0.000 2.343 21 V HA -0.176 3.946 4.120 0.003 0.000 0.247 21 V C 2.630 178.719 176.094 -0.010 0.000 1.051 21 V CA 2.242 64.493 62.300 -0.082 0.000 1.036 21 V CB -0.658 31.112 31.823 -0.088 0.000 0.654 21 V HN 0.529 nan 8.190 nan 0.000 0.451 22 A N 0.486 123.304 122.820 -0.004 0.000 1.933 22 A HA -0.078 4.244 4.320 0.003 0.000 0.218 22 A C 2.393 179.966 177.584 -0.018 0.000 1.175 22 A CA 1.949 53.981 52.037 -0.009 0.000 0.628 22 A CB -1.110 17.885 19.000 -0.009 0.000 0.814 22 A HN 0.535 nan 8.150 nan 0.000 0.444 23 G N -1.465 107.324 108.800 -0.018 0.000 2.394 23 G HA2 -0.146 3.816 3.960 0.003 0.000 0.215 23 G HA3 -0.146 3.816 3.960 0.003 0.000 0.215 23 G C 1.351 176.181 174.900 -0.117 0.000 1.165 23 G CA 1.117 46.167 45.100 -0.084 0.000 0.784 23 G HN 0.681 nan 8.290 nan 0.000 0.535 24 H N 0.208 119.207 119.070 -0.118 0.000 2.319 24 H HA -0.014 4.543 4.556 0.002 0.000 0.299 24 H C 2.840 178.097 175.328 -0.118 0.000 1.092 24 H CA 1.590 57.559 56.048 -0.131 0.000 1.302 24 H CB -0.208 29.441 29.762 -0.188 0.000 1.373 24 H HN 0.362 nan 8.280 nan 0.000 0.497 25 G N -0.163 108.651 108.800 0.023 0.000 2.408 25 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 25 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 25 G C 1.490 176.343 174.900 -0.078 0.000 1.150 25 G CA 0.570 45.652 45.100 -0.030 0.000 0.776 25 G HN 0.388 nan 8.290 nan 0.000 0.542 26 Q N 0.076 119.826 119.800 -0.083 0.000 2.002 26 Q HA -0.130 4.212 4.340 0.003 0.000 0.204 26 Q C 2.309 178.229 176.000 -0.133 0.000 0.988 26 Q CA 1.574 57.306 55.803 -0.118 0.000 0.843 26 Q CB -0.133 28.544 28.738 -0.102 0.000 0.908 26 Q HN 0.311 nan 8.270 nan 0.000 0.420 27 D N 0.317 120.649 120.400 -0.113 0.000 2.149 27 D HA -0.148 4.493 4.640 0.003 0.000 0.198 27 D C 1.810 178.055 176.300 -0.092 0.000 0.990 27 D CA 0.997 54.936 54.000 -0.103 0.000 0.839 27 D CB -0.160 40.574 40.800 -0.110 0.000 0.948 27 D HN 0.262 nan 8.370 nan 0.000 0.460 28 I N 0.308 120.828 120.570 -0.083 0.000 2.163 28 I HA -0.215 3.957 4.170 0.003 0.000 0.240 28 I C 2.414 178.419 176.117 -0.186 0.000 1.081 28 I CA 0.675 61.930 61.300 -0.074 0.000 1.353 28 I CB -0.116 37.867 38.000 -0.027 0.000 1.054 28 I HN -0.028 nan 8.210 nan 0.000 0.407 29 L N 0.270 121.318 121.223 -0.292 0.000 2.083 29 L HA -0.213 4.128 4.340 0.003 0.000 0.209 29 L C 2.510 178.896 176.870 -0.807 0.000 1.083 29 L CA 1.418 55.874 54.840 -0.641 0.000 0.752 29 L CB -0.431 41.250 42.059 -0.629 0.000 0.899 29 L HN 0.254 nan 8.230 nan 0.000 0.433 30 I N -0.368 119.962 120.570 -0.400 0.000 2.202 30 I HA -0.283 3.888 4.170 0.003 0.000 0.242 30 I C 2.807 178.827 176.117 -0.162 0.000 1.091 30 I CA 0.910 62.080 61.300 -0.218 0.000 1.368 30 I CB -0.247 37.678 38.000 -0.124 0.000 1.058 30 I HN 0.231 nan 8.210 nan 0.000 0.410 31 R N 1.534 121.944 120.500 -0.149 0.000 2.091 31 R HA -0.217 4.124 4.340 0.003 0.000 0.238 31 R C 2.107 178.349 176.300 -0.097 0.000 1.136 31 R CA 1.727 57.762 56.100 -0.108 0.000 0.959 31 R CB -0.978 29.284 30.300 -0.063 0.000 0.856 31 R HN 0.284 nan 8.270 nan 0.000 0.437 32 L N -0.400 120.743 121.223 -0.132 0.000 2.017 32 L HA -0.049 4.292 4.340 0.003 0.000 0.208 32 L C 1.830 178.749 176.870 0.080 0.000 1.073 32 L CA 1.821 56.642 54.840 -0.031 0.000 0.745 32 L CB -0.690 41.277 42.059 -0.153 0.000 0.894 32 L HN 0.146 nan 8.230 nan 0.000 0.432 33 F N 0.107 120.051 119.950 -0.011 0.000 2.259 33 F HA -0.053 4.476 4.527 0.003 0.000 0.298 33 F C 2.363 178.118 175.800 -0.076 0.000 1.088 33 F CA 0.846 58.827 58.000 -0.032 0.000 1.358 33 F CB -0.905 38.055 39.000 -0.066 0.000 1.040 33 F HN 0.142 nan 8.300 nan 0.000 0.505 34 K N -0.521 119.919 120.400 0.067 0.000 2.137 34 K HA 0.005 4.327 4.320 0.003 0.000 0.202 34 K C 2.156 178.672 176.600 -0.140 0.000 1.052 34 K CA 1.126 57.393 56.287 -0.033 0.000 0.961 34 K CB -0.323 32.143 32.500 -0.056 0.000 0.741 34 K HN 0.090 nan 8.250 nan 0.000 0.452 35 S N 0.122 115.686 115.700 -0.226 0.000 2.387 35 S HA -0.052 4.420 4.470 0.003 0.000 0.226 35 S C 0.495 174.552 174.600 -0.904 0.000 1.026 35 S CA 0.796 58.687 58.200 -0.515 0.000 0.972 35 S CB -0.026 62.861 63.200 -0.521 0.000 0.814 35 S HN 0.316 nan 8.310 nan 0.000 0.477 36 H N -0.180 118.780 119.070 -0.183 0.000 2.607 36 H HA 0.246 4.803 4.556 0.001 0.000 0.248 36 H C -2.391 172.896 175.328 -0.068 0.000 1.355 36 H CA -1.703 54.202 56.048 -0.238 0.000 1.524 36 H CB 0.961 30.427 29.762 -0.494 0.000 1.563 36 H HN 0.143 nan 8.280 nan 0.000 0.509 37 P HA -0.186 nan 4.420 nan 0.000 0.219 37 P C 1.672 178.998 177.300 0.042 0.000 1.146 37 P CA 1.093 64.205 63.100 0.021 0.000 0.808 37 P CB 0.435 32.128 31.700 -0.012 0.000 0.779 38 E N 0.436 120.669 120.200 0.054 0.000 2.204 38 E HA -0.178 4.174 4.350 0.003 0.000 0.195 38 E C 1.422 178.068 176.600 0.076 0.000 0.990 38 E CA 2.049 58.502 56.400 0.088 0.000 0.821 38 E CB -1.601 28.189 29.700 0.150 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.422 114.139 114.554 0.013 0.000 2.867 39 T HA -0.111 4.241 4.350 0.003 0.000 0.268 39 T C 1.976 176.852 174.700 0.293 0.000 1.057 39 T CA 0.954 63.103 62.100 0.081 0.000 1.136 39 T CB -0.366 68.611 68.868 0.182 0.000 0.874 39 T HN 0.131 nan 8.240 nan 0.000 0.466 40 L N 1.413 122.692 121.223 0.092 0.000 2.131 40 L HA 0.125 4.467 4.340 0.003 0.000 0.210 40 L C 2.366 179.247 176.870 0.019 0.000 1.092 40 L CA 1.696 56.391 54.840 -0.243 0.000 0.759 40 L CB -0.917 40.862 42.059 -0.465 0.000 0.903 40 L HN 0.140 nan 8.230 nan 0.000 0.435 41 E N -0.492 119.747 120.200 0.064 0.000 2.401 41 E HA -0.153 4.199 4.350 0.003 0.000 0.199 41 E C 1.809 178.462 176.600 0.088 0.000 1.023 41 E CA 0.552 56.997 56.400 0.076 0.000 0.859 41 E CB -0.073 29.676 29.700 0.082 0.000 0.780 41 E HN 0.253 nan 8.360 nan 0.000 0.523 42 K N -0.637 119.828 120.400 0.107 0.000 2.366 42 K HA 0.003 4.325 4.320 0.003 0.000 0.198 42 K C -0.240 176.257 176.600 -0.172 0.000 1.044 42 K CA 0.291 56.555 56.287 -0.038 0.000 0.973 42 K CB 0.023 32.474 32.500 -0.082 0.000 0.767 42 K HN 0.110 nan 8.250 nan 0.000 0.475 43 F N 1.611 121.549 119.950 -0.021 0.000 2.293 43 F HA 0.146 4.674 4.527 0.002 0.000 0.370 43 F C 1.153 176.865 175.800 -0.147 0.000 1.090 43 F CA -0.652 57.280 58.000 -0.113 0.000 1.133 43 F CB 1.012 39.988 39.000 -0.040 0.000 1.360 43 F HN -0.133 nan 8.300 nan 0.000 0.489 44 D N 1.588 121.986 120.400 -0.003 0.000 2.190 44 D HA -0.170 4.471 4.640 0.003 0.000 0.200 44 D C 2.233 178.506 176.300 -0.045 0.000 0.992 44 D CA 1.304 55.293 54.000 -0.018 0.000 0.854 44 D CB 0.088 40.865 40.800 -0.037 0.000 0.936 44 D HN 0.518 nan 8.370 nan 0.000 0.462 45 R N -0.789 119.589 120.500 -0.203 0.000 2.120 45 R HA -0.099 4.242 4.340 0.003 0.000 0.234 45 R C 1.221 177.392 176.300 -0.215 0.000 1.123 45 R CA 0.947 56.816 56.100 -0.385 0.000 0.975 45 R CB 0.034 29.787 30.300 -0.911 0.000 0.866 45 R HN 0.165 nan 8.270 nan 0.000 0.446 46 F N -0.051 119.928 119.950 0.049 0.000 2.706 46 F HA 0.167 4.696 4.527 0.003 0.000 0.313 46 F C 1.291 176.927 175.800 -0.274 0.000 1.096 46 F CA -0.255 57.648 58.000 -0.163 0.000 1.219 46 F CB 0.234 39.033 39.000 -0.335 0.000 1.051 46 F HN -0.095 nan 8.300 nan 0.000 0.568 47 K N 0.690 121.123 120.400 0.055 0.000 2.439 47 K HA -0.105 4.217 4.320 0.003 0.000 0.197 47 K C 1.443 178.027 176.600 -0.027 0.000 1.041 47 K CA 1.292 57.569 56.287 -0.017 0.000 0.970 47 K CB -0.760 31.756 32.500 0.027 0.000 0.773 47 K HN 0.402 nan 8.250 nan 0.000 0.479 48 H N 1.094 120.176 119.070 0.020 0.000 2.524 48 H HA 0.110 4.668 4.556 0.003 0.000 0.282 48 H C 0.436 175.771 175.328 0.011 0.000 1.016 48 H CA -0.096 55.961 56.048 0.015 0.000 1.270 48 H CB -0.498 29.277 29.762 0.022 0.000 1.394 48 H HN 0.085 nan 8.280 nan 0.000 0.568 49 L N 2.317 123.233 121.223 -0.512 0.000 2.361 49 L HA 0.080 4.422 4.340 0.003 0.000 0.278 49 L C 0.907 177.684 176.870 -0.155 0.000 1.113 49 L CA -0.187 54.449 54.840 -0.340 0.000 0.849 49 L CB 0.901 42.738 42.059 -0.370 0.000 1.155 49 L HN 0.062 nan 8.230 nan 0.000 0.452 50 K N 0.949 121.301 120.400 -0.080 0.000 2.399 50 K HA 0.170 4.492 4.320 0.003 0.000 0.196 50 K C 0.672 177.250 176.600 -0.037 0.000 1.103 50 K CA 0.343 56.603 56.287 -0.046 0.000 0.986 50 K CB 0.746 33.235 32.500 -0.019 0.000 0.952 50 K HN 0.721 nan 8.250 nan 0.000 0.541 51 T N -2.147 112.386 114.554 -0.035 0.000 2.926 51 T HA 0.296 4.647 4.350 0.003 0.000 0.289 51 T C 1.044 175.726 174.700 -0.030 0.000 1.054 51 T CA -0.773 61.311 62.100 -0.027 0.000 1.015 51 T CB 2.671 71.528 68.868 -0.019 0.000 1.167 51 T HN 0.037 nan 8.240 nan 0.000 0.526 52 E N 0.509 120.693 120.200 -0.027 0.000 2.077 52 E HA -0.115 4.236 4.350 0.003 0.000 0.193 52 E C 2.265 178.846 176.600 -0.032 0.000 0.989 52 E CA 1.377 57.760 56.400 -0.029 0.000 0.800 52 E CB -0.571 29.110 29.700 -0.031 0.000 0.746 52 E HN 0.764 nan 8.360 nan 0.000 0.452 53 A N 1.058 123.862 122.820 -0.027 0.000 1.908 53 A HA -0.263 4.059 4.320 0.003 0.000 0.218 53 A C 1.941 179.512 177.584 -0.021 0.000 1.181 53 A CA 1.874 53.897 52.037 -0.023 0.000 0.627 53 A CB -0.631 18.359 19.000 -0.017 0.000 0.818 53 A HN 0.380 nan 8.150 nan 0.000 0.445 54 E N -0.585 119.603 120.200 -0.019 0.000 2.085 54 E HA -0.208 4.143 4.350 0.003 0.000 0.194 54 E C 2.102 178.681 176.600 -0.035 0.000 0.994 54 E CA 1.544 57.935 56.400 -0.015 0.000 0.801 54 E CB -0.324 29.368 29.700 -0.014 0.000 0.743 54 E HN 0.681 nan 8.360 nan 0.000 0.453 55 M N 0.678 120.246 119.600 -0.054 0.000 2.080 55 M HA -0.200 4.282 4.480 0.003 0.000 0.260 55 M C 2.168 178.425 176.300 -0.071 0.000 1.068 55 M CA 1.544 56.800 55.300 -0.074 0.000 1.109 55 M CB -0.261 32.308 32.600 -0.051 0.000 1.342 55 M HN -0.062 nan 8.290 nan 0.000 0.405 56 K N 0.069 120.436 120.400 -0.055 0.000 2.280 56 K HA -0.081 4.241 4.320 0.003 0.000 0.202 56 K C 1.848 178.425 176.600 -0.039 0.000 1.047 56 K CA 1.255 57.510 56.287 -0.053 0.000 0.942 56 K CB -0.136 32.336 32.500 -0.047 0.000 0.739 56 K HN 0.334 nan 8.250 nan 0.000 0.457 57 A N 0.713 123.518 122.820 -0.025 0.000 2.132 57 A HA 0.011 4.333 4.320 0.003 0.000 0.213 57 A C 1.102 178.690 177.584 0.006 0.000 1.154 57 A CA 0.052 52.085 52.037 -0.007 0.000 0.753 57 A CB 0.200 19.202 19.000 0.003 0.000 0.826 57 A HN 0.135 nan 8.150 nan 0.000 0.469 58 S N 0.134 115.834 115.700 0.001 0.000 2.465 58 S HA 0.170 4.641 4.470 0.003 0.000 0.280 58 S C 0.928 175.544 174.600 0.027 0.000 1.232 58 S CA -0.049 58.170 58.200 0.032 0.000 1.066 58 S CB 0.775 63.989 63.200 0.024 0.000 0.929 58 S HN 0.436 nan 8.310 nan 0.000 0.494 59 E N 3.805 124.038 120.200 0.056 0.000 2.152 59 E HA -0.067 4.285 4.350 0.003 0.000 0.192 59 E C 1.294 177.950 176.600 0.093 0.000 0.983 59 E CA 1.364 57.797 56.400 0.055 0.000 0.818 59 E CB -0.117 29.614 29.700 0.053 0.000 0.758 59 E HN 0.809 nan 8.360 nan 0.000 0.467 60 D N -0.837 119.653 120.400 0.151 0.000 2.144 60 D HA -0.135 4.507 4.640 0.003 0.000 0.200 60 D C 1.763 178.255 176.300 0.321 0.000 0.978 60 D CA 0.617 54.767 54.000 0.251 0.000 0.833 60 D CB -0.101 40.893 40.800 0.322 0.000 0.961 60 D HN 0.226 nan 8.370 nan 0.000 0.470 61 L N 1.186 122.481 121.223 0.120 0.000 2.017 61 L HA -0.101 4.241 4.340 0.003 0.000 0.208 61 L C 2.109 178.936 176.870 -0.071 0.000 1.073 61 L CA 1.891 56.549 54.840 -0.302 0.000 0.745 61 L CB -0.860 40.856 42.059 -0.572 0.000 0.894 61 L HN -0.056 nan 8.230 nan 0.000 0.432 62 K N -0.609 119.774 120.400 -0.029 0.000 2.103 62 K HA -0.234 4.088 4.320 0.003 0.000 0.207 62 K C 2.180 178.805 176.600 0.043 0.000 1.048 62 K CA 1.656 57.937 56.287 -0.010 0.000 0.930 62 K CB -0.049 32.446 32.500 -0.008 0.000 0.716 62 K HN 0.295 nan 8.250 nan 0.000 0.444 63 K N -0.852 119.608 120.400 0.101 0.000 2.025 63 K HA -0.193 4.129 4.320 0.003 0.000 0.207 63 K C 2.180 178.887 176.600 0.177 0.000 1.049 63 K CA 1.690 58.055 56.287 0.130 0.000 0.933 63 K CB -0.243 32.350 32.500 0.156 0.000 0.714 63 K HN 0.261 nan 8.250 nan 0.000 0.438 64 H N -0.059 119.111 119.070 0.167 0.000 2.387 64 H HA -0.061 4.497 4.556 0.003 0.000 0.299 64 H C 1.886 177.288 175.328 0.124 0.000 1.090 64 H CA 1.869 58.042 56.048 0.208 0.000 1.332 64 H CB -0.442 29.560 29.762 0.400 0.000 1.386 64 H HN 0.287 nan 8.280 nan 0.000 0.516 65 G N -0.456 108.344 108.800 0.000 0.000 2.422 65 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 65 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 65 G C 1.836 176.696 174.900 -0.067 0.000 1.146 65 G CA 1.114 46.169 45.100 -0.074 0.000 0.769 65 G HN 0.383 nan 8.290 nan 0.000 0.547 66 V N 0.745 120.642 119.914 -0.029 0.000 2.358 66 V HA -0.159 3.963 4.120 0.003 0.000 0.246 66 V C 3.126 179.208 176.094 -0.019 0.000 1.047 66 V CA 2.261 64.554 62.300 -0.012 0.000 1.035 66 V CB -0.818 31.012 31.823 0.012 0.000 0.658 66 V HN 0.367 nan 8.190 nan 0.000 0.452 67 T N 0.036 114.563 114.554 -0.046 0.000 2.720 67 T HA -0.175 4.177 4.350 0.003 0.000 0.268 67 T C 1.935 176.587 174.700 -0.080 0.000 1.037 67 T CA 1.759 63.832 62.100 -0.046 0.000 1.144 67 T CB -0.195 68.654 68.868 -0.032 0.000 0.864 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 V N 1.245 121.045 119.914 -0.190 0.000 2.307 68 V HA -0.052 4.070 4.120 0.003 0.000 0.245 68 V C 2.427 178.517 176.094 -0.007 0.000 1.045 68 V CA 1.396 63.633 62.300 -0.106 0.000 1.024 68 V CB -0.512 31.236 31.823 -0.124 0.000 0.651 68 V HN 0.443 nan 8.190 nan 0.000 0.449 69 L N -0.659 120.581 121.223 0.028 0.000 2.240 69 L HA -0.087 4.254 4.340 0.003 0.000 0.211 69 L C 2.560 179.554 176.870 0.207 0.000 1.106 69 L CA 1.347 56.279 54.840 0.154 0.000 0.793 69 L CB -0.818 41.298 42.059 0.095 0.000 0.927 69 L HN 0.356 nan 8.230 nan 0.000 0.446 70 T N 0.196 114.813 114.554 0.105 0.000 2.777 70 T HA -0.133 4.219 4.350 0.003 0.000 0.266 70 T C 2.037 176.777 174.700 0.066 0.000 1.040 70 T CA 1.362 63.523 62.100 0.102 0.000 1.141 70 T CB -0.098 68.806 68.868 0.061 0.000 0.868 70 T HN 0.425 nan 8.240 nan 0.000 0.444 71 A N 1.146 123.987 122.820 0.035 0.000 1.902 71 A HA 0.006 4.327 4.320 0.003 0.000 0.217 71 A C 2.214 179.765 177.584 -0.055 0.000 1.181 71 A CA 1.145 53.188 52.037 0.009 0.000 0.623 71 A CB -0.737 18.280 19.000 0.029 0.000 0.818 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 L N 0.125 121.291 121.223 -0.096 0.000 2.056 72 L HA 0.016 4.358 4.340 0.003 0.000 0.207 72 L C 2.421 179.040 176.870 -0.417 0.000 1.078 72 L CA 2.253 56.920 54.840 -0.288 0.000 0.749 72 L CB -1.197 40.679 42.059 -0.305 0.000 0.901 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 G N -1.064 107.570 108.800 -0.278 0.000 2.442 73 G HA2 -0.270 3.692 3.960 0.003 0.000 0.219 73 G HA3 -0.270 3.692 3.960 0.003 0.000 0.219 73 G C 1.590 176.340 174.900 -0.249 0.000 1.141 73 G CA 0.817 45.676 45.100 -0.402 0.000 0.763 73 G HN 0.624 nan 8.290 nan 0.000 0.554 74 A N 0.377 123.132 122.820 -0.108 0.000 1.969 74 A HA 0.120 4.442 4.320 0.003 0.000 0.218 74 A C 2.370 179.898 177.584 -0.093 0.000 1.169 74 A CA 1.122 53.118 52.037 -0.068 0.000 0.635 74 A CB -0.252 18.736 19.000 -0.019 0.000 0.810 74 A HN 0.397 nan 8.150 nan 0.000 0.445 75 I N -0.484 120.012 120.570 -0.124 0.000 2.277 75 I HA -0.189 3.982 4.170 0.003 0.000 0.243 75 I C 2.297 178.355 176.117 -0.098 0.000 1.094 75 I CA 0.799 62.054 61.300 -0.075 0.000 1.393 75 I CB -0.279 37.668 38.000 -0.089 0.000 1.078 75 I HN 0.267 nan 8.210 nan 0.000 0.417 76 L N 0.564 121.642 121.223 -0.242 0.000 2.042 76 L HA -0.249 4.093 4.340 0.003 0.000 0.210 76 L C 2.297 178.999 176.870 -0.280 0.000 1.076 76 L CA 1.614 56.313 54.840 -0.235 0.000 0.749 76 L CB -0.653 41.130 42.059 -0.459 0.000 0.893 76 L HN 0.197 nan 8.230 nan 0.000 0.432 77 K N -0.287 119.962 120.400 -0.252 0.000 2.515 77 K HA -0.094 4.227 4.320 0.003 0.000 0.196 77 K C 1.674 178.143 176.600 -0.218 0.000 1.038 77 K CA 0.483 56.650 56.287 -0.199 0.000 0.967 77 K CB 0.123 32.553 32.500 -0.117 0.000 0.780 77 K HN 0.117 nan 8.250 nan 0.000 0.483 78 K N 0.743 121.015 120.400 -0.212 0.000 2.426 78 K HA 0.034 4.356 4.320 0.003 0.000 0.193 78 K C -0.117 176.292 176.600 -0.318 0.000 1.028 78 K CA 0.276 56.463 56.287 -0.167 0.000 1.047 78 K CB 0.246 32.722 32.500 -0.040 0.000 0.821 78 K HN 0.034 nan 8.250 nan 0.000 0.513 79 K N 0.233 120.202 120.400 -0.719 0.000 3.419 79 K HA -0.251 4.070 4.320 0.003 0.000 0.272 79 K C 0.692 176.761 176.600 -0.885 0.000 0.973 79 K CA 0.262 55.572 56.287 -1.629 0.000 0.749 79 K CB -1.882 29.803 32.500 -1.359 0.000 1.403 79 K HN 0.499 nan 8.250 nan 0.000 0.456 80 G N -0.213 108.295 108.800 -0.487 0.000 2.304 80 G HA2 -0.365 3.597 3.960 0.003 0.000 0.252 80 G HA3 -0.365 3.597 3.960 0.003 0.000 0.252 80 G C 0.047 174.406 174.900 -0.902 0.000 1.014 80 G CA 0.615 45.414 45.100 -0.501 0.000 0.619 80 G HN 0.640 nan 8.290 nan 0.000 0.525 81 H N 1.442 120.295 119.070 -0.362 0.000 3.001 81 H HA 0.372 4.930 4.556 0.004 0.000 0.248 81 H C 1.399 176.630 175.328 -0.162 0.000 1.663 81 H CA 0.667 56.566 56.048 -0.249 0.000 1.258 81 H CB -0.677 28.986 29.762 -0.165 0.000 1.547 81 H HN 0.798 nan 8.280 nan 0.000 0.557 82 H N -1.127 117.924 119.070 -0.031 0.000 2.503 82 H HA 0.193 4.750 4.556 0.002 0.000 0.296 82 H C 0.272 175.602 175.328 0.003 0.000 1.097 82 H CA -0.152 55.890 56.048 -0.009 0.000 1.055 82 H CB 0.420 30.179 29.762 -0.005 0.000 1.580 82 H HN 0.324 nan 8.280 nan 0.000 0.546 83 E N 1.995 122.299 120.200 0.174 0.000 2.047 83 E HA -0.087 4.265 4.350 0.003 0.000 0.191 83 E C 2.470 179.127 176.600 0.095 0.000 0.987 83 E CA 1.515 58.000 56.400 0.141 0.000 0.799 83 E CB -0.064 29.681 29.700 0.075 0.000 0.752 83 E HN 0.585 nan 8.360 nan 0.000 0.449 84 A N 0.837 123.702 122.820 0.075 0.000 1.972 84 A HA -0.213 4.109 4.320 0.003 0.000 0.219 84 A C 1.804 179.419 177.584 0.053 0.000 1.169 84 A CA 1.668 53.737 52.037 0.054 0.000 0.635 84 A CB -0.366 18.659 19.000 0.042 0.000 0.810 84 A HN 0.110 nan 8.150 nan 0.000 0.446 85 E N -0.799 119.439 120.200 0.063 0.000 2.170 85 E HA 0.063 4.415 4.350 0.003 0.000 0.191 85 E C 1.818 178.440 176.600 0.036 0.000 0.981 85 E CA 0.627 57.057 56.400 0.049 0.000 0.830 85 E CB -0.154 29.575 29.700 0.048 0.000 0.775 85 E HN 0.600 nan 8.360 nan 0.000 0.470 86 L N 0.188 121.426 121.223 0.025 0.000 2.307 86 L HA 0.071 4.413 4.340 0.003 0.000 0.211 86 L C 2.077 178.936 176.870 -0.017 0.000 1.099 86 L CA 0.734 55.552 54.840 -0.036 0.000 0.816 86 L CB 0.097 42.069 42.059 -0.144 0.000 0.952 86 L HN -0.041 nan 8.230 nan 0.000 0.455 87 K N 0.663 121.074 120.400 0.018 0.000 2.002 87 K HA -0.130 4.192 4.320 0.003 0.000 0.209 87 K C -0.523 176.097 176.600 0.034 0.000 1.048 87 K CA 1.774 58.076 56.287 0.025 0.000 0.930 87 K CB -1.122 31.398 32.500 0.032 0.000 0.714 87 K HN 0.280 nan 8.250 nan 0.000 0.438 88 P HA -0.122 nan 4.420 nan 0.000 0.218 88 P C 1.597 178.951 177.300 0.090 0.000 1.149 88 P CA 0.867 64.001 63.100 0.057 0.000 0.817 88 P CB 0.028 31.764 31.700 0.059 0.000 0.785 89 L N -0.944 120.328 121.223 0.082 0.000 2.056 89 L HA -0.115 4.227 4.340 0.003 0.000 0.207 89 L C 2.163 179.108 176.870 0.125 0.000 1.078 89 L CA 1.720 56.621 54.840 0.102 0.000 0.749 89 L CB -0.720 41.345 42.059 0.009 0.000 0.901 89 L HN -0.035 nan 8.230 nan 0.000 0.433 90 A N -0.723 122.135 122.820 0.064 0.000 1.968 90 A HA -0.207 4.115 4.320 0.003 0.000 0.217 90 A C 2.044 179.718 177.584 0.151 0.000 1.169 90 A CA 1.125 53.246 52.037 0.141 0.000 0.638 90 A CB -0.322 18.722 19.000 0.073 0.000 0.812 90 A HN 0.581 nan 8.150 nan 0.000 0.446 91 Q N 0.351 120.190 119.800 0.065 0.000 2.050 91 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 91 Q C 2.476 178.420 176.000 -0.092 0.000 0.980 91 Q CA 2.079 57.868 55.803 -0.023 0.000 0.840 91 Q CB -0.456 28.276 28.738 -0.010 0.000 0.898 91 Q HN 0.816 nan 8.270 nan 0.000 0.424 92 S N 0.257 115.953 115.700 -0.007 0.000 2.383 92 S HA -0.184 4.288 4.470 0.003 0.000 0.227 92 S C 1.618 176.035 174.600 -0.305 0.000 1.026 92 S CA 1.289 59.391 58.200 -0.163 0.000 0.981 92 S CB -0.438 62.758 63.200 -0.007 0.000 0.818 92 S HN 0.393 nan 8.310 nan 0.000 0.472 93 H N 1.645 120.675 119.070 -0.068 0.000 2.462 93 H HA 0.396 4.954 4.556 0.003 0.000 0.292 93 H C 2.387 177.571 175.328 -0.240 0.000 1.049 93 H CA 1.105 57.173 56.048 0.034 0.000 1.334 93 H CB -0.455 29.450 29.762 0.239 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.544 94 A N -0.201 122.364 122.820 -0.425 0.000 1.855 94 A HA -0.113 4.208 4.320 0.003 0.000 0.213 94 A C 2.447 179.286 177.584 -1.241 0.000 1.195 94 A CA 1.859 53.200 52.037 -1.160 0.000 0.610 94 A CB -0.735 17.496 19.000 -1.283 0.000 0.837 94 A HN 0.534 nan 8.150 nan 0.000 0.444 95 T N -3.166 110.894 114.554 -0.823 0.000 3.010 95 T HA 0.106 4.457 4.350 0.003 0.000 0.252 95 T C 1.866 176.332 174.700 -0.390 0.000 1.047 95 T CA 1.334 63.074 62.100 -0.601 0.000 1.140 95 T CB 0.002 68.675 68.868 -0.324 0.000 0.885 95 T HN 0.374 nan 8.240 nan 0.000 0.464 96 K N -0.391 119.735 120.400 -0.456 0.000 2.102 96 K HA 0.048 4.370 4.320 0.003 0.000 0.206 96 K C 2.410 178.747 176.600 -0.438 0.000 1.031 96 K CA 0.396 56.406 56.287 -0.461 0.000 0.962 96 K CB 0.007 32.126 32.500 -0.634 0.000 0.811 96 K HN 0.298 nan 8.250 nan 0.000 0.453 97 H N 1.505 120.413 119.070 -0.271 0.000 2.462 97 H HA 0.076 4.633 4.556 0.002 0.000 0.292 97 H C -0.046 175.147 175.328 -0.225 0.000 1.049 97 H CA 0.768 56.643 56.048 -0.288 0.000 1.334 97 H CB 0.216 29.706 29.762 -0.454 0.000 1.404 97 H HN 0.116 nan 8.280 nan 0.000 0.544 98 K N 0.392 120.679 120.400 -0.188 0.000 3.619 98 K HA -0.131 4.191 4.320 0.003 0.000 0.275 98 K C -0.826 175.710 176.600 -0.107 0.000 0.993 98 K CA 0.223 56.407 56.287 -0.171 0.000 0.787 98 K CB -1.884 30.557 32.500 -0.098 0.000 1.431 98 K HN 0.214 nan 8.250 nan 0.000 0.451 99 I N 1.751 122.294 120.570 -0.045 0.000 2.307 99 I HA 0.224 4.396 4.170 0.003 0.000 0.289 99 I C -1.762 174.366 176.117 0.019 0.000 1.021 99 I CA -3.005 58.314 61.300 0.032 0.000 1.224 99 I CB 0.623 38.791 38.000 0.279 0.000 1.376 99 I HN -0.042 nan 8.210 nan 0.000 0.470 100 P HA 0.067 nan 4.420 nan 0.000 0.266 100 P C 1.389 178.658 177.300 -0.052 0.000 1.193 100 P CA -0.133 62.841 63.100 -0.209 0.000 0.770 100 P CB 1.014 32.374 31.700 -0.567 0.000 0.836 101 I N 1.506 122.073 120.570 -0.004 0.000 2.335 101 I HA -0.215 3.956 4.170 0.003 0.000 0.251 101 I C 1.989 178.023 176.117 -0.139 0.000 1.129 101 I CA 1.730 62.956 61.300 -0.124 0.000 1.402 101 I CB -0.950 36.947 38.000 -0.172 0.000 1.069 101 I HN 0.447 nan 8.210 nan 0.000 0.424 102 K N 0.786 121.081 120.400 -0.175 0.000 2.147 102 K HA -0.194 4.128 4.320 0.003 0.000 0.205 102 K C 2.030 178.300 176.600 -0.550 0.000 1.049 102 K CA 1.467 57.549 56.287 -0.341 0.000 0.936 102 K CB -0.305 32.020 32.500 -0.292 0.000 0.722 102 K HN 0.136 nan 8.250 nan 0.000 0.446 103 Y N 0.593 120.631 120.300 -0.437 0.000 2.314 103 Y HA -0.027 4.523 4.550 0.001 0.000 0.293 103 Y C 1.807 177.665 175.900 -0.070 0.000 1.129 103 Y CA 0.621 58.581 58.100 -0.233 0.000 1.201 103 Y CB -0.486 38.021 38.460 0.077 0.000 0.999 103 Y HN -0.017 nan 8.280 nan 0.000 0.541 104 L N -0.311 120.982 121.223 0.117 0.000 2.131 104 L HA -0.202 4.139 4.340 0.003 0.000 0.210 104 L C 2.417 179.341 176.870 0.090 0.000 1.092 104 L CA 1.650 56.571 54.840 0.135 0.000 0.759 104 L CB -0.507 41.601 42.059 0.080 0.000 0.903 104 L HN 0.212 nan 8.230 nan 0.000 0.435 105 E N 0.403 120.578 120.200 -0.041 0.000 2.051 105 E HA -0.217 4.135 4.350 0.003 0.000 0.192 105 E C 2.245 178.903 176.600 0.096 0.000 0.991 105 E CA 1.255 57.644 56.400 -0.018 0.000 0.799 105 E CB 0.004 29.634 29.700 -0.118 0.000 0.748 105 E HN 0.289 nan 8.360 nan 0.000 0.449 106 F N 1.060 120.992 119.950 -0.029 0.000 2.095 106 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 106 F C 2.439 178.243 175.800 0.007 0.000 1.104 106 F CA 0.866 58.772 58.000 -0.157 0.000 1.232 106 F CB -0.906 37.837 39.000 -0.428 0.000 0.987 106 F HN 0.137 nan 8.300 nan 0.000 0.475 107 I N -0.884 119.837 120.570 0.252 0.000 2.546 107 I HA -0.245 3.927 4.170 0.003 0.000 0.255 107 I C 2.235 178.443 176.117 0.151 0.000 1.163 107 I CA 0.827 62.240 61.300 0.189 0.000 1.457 107 I CB -0.224 37.888 38.000 0.187 0.000 1.092 107 I HN -0.009 nan 8.210 nan 0.000 0.434 108 S N 0.725 116.517 115.700 0.153 0.000 2.370 108 S HA -0.185 4.286 4.470 0.003 0.000 0.226 108 S C 1.828 176.520 174.600 0.153 0.000 1.033 108 S CA 1.278 59.558 58.200 0.133 0.000 1.011 108 S CB -0.273 63.007 63.200 0.132 0.000 0.852 108 S HN 0.474 nan 8.310 nan 0.000 0.457 109 E N 1.407 121.713 120.200 0.176 0.000 2.150 109 E HA -0.014 4.337 4.350 0.003 0.000 0.193 109 E C 2.297 179.012 176.600 0.193 0.000 0.985 109 E CA 1.000 57.512 56.400 0.188 0.000 0.814 109 E CB -0.500 29.323 29.700 0.205 0.000 0.752 109 E HN 0.489 nan 8.360 nan 0.000 0.466 110 A N 1.153 124.075 122.820 0.169 0.000 1.873 110 A HA -0.132 4.189 4.320 0.003 0.000 0.215 110 A C 2.341 180.013 177.584 0.146 0.000 1.186 110 A CA 1.055 53.176 52.037 0.140 0.000 0.616 110 A CB -0.637 18.416 19.000 0.087 0.000 0.823 110 A HN 0.179 nan 8.150 nan 0.000 0.442 111 I N -0.427 120.219 120.570 0.126 0.000 2.163 111 I HA -0.284 3.887 4.170 0.003 0.000 0.243 111 I C 2.315 178.496 176.117 0.108 0.000 1.085 111 I CA 1.513 62.879 61.300 0.110 0.000 1.347 111 I CB -0.347 37.721 38.000 0.113 0.000 1.044 111 I HN 0.299 nan 8.210 nan 0.000 0.408 112 I N -0.215 120.457 120.570 0.170 0.000 2.315 112 I HA -0.306 3.865 4.170 0.003 0.000 0.248 112 I C 2.641 178.893 176.117 0.225 0.000 1.117 112 I CA 1.304 62.746 61.300 0.236 0.000 1.404 112 I CB -0.457 37.727 38.000 0.305 0.000 1.071 112 I HN 0.258 nan 8.210 nan 0.000 0.419 113 H N 0.486 119.647 119.070 0.151 0.000 2.319 113 H HA -0.157 4.400 4.556 0.001 0.000 0.299 113 H C 2.133 177.524 175.328 0.104 0.000 1.092 113 H CA 2.099 58.234 56.048 0.145 0.000 1.302 113 H CB -0.053 29.765 29.762 0.093 0.000 1.373 113 H HN 0.044 nan 8.280 nan 0.000 0.497 114 V N 0.565 120.496 119.914 0.029 0.000 2.379 114 V HA -0.206 3.916 4.120 0.003 0.000 0.245 114 V C 2.629 178.665 176.094 -0.097 0.000 1.044 114 V CA 1.559 63.839 62.300 -0.034 0.000 1.036 114 V CB -0.526 31.317 31.823 0.034 0.000 0.664 114 V HN 0.427 nan 8.190 nan 0.000 0.453 115 L N -0.271 120.865 121.223 -0.145 0.000 2.127 115 L HA -0.233 4.109 4.340 0.003 0.000 0.211 115 L C 2.571 179.252 176.870 -0.316 0.000 1.089 115 L CA 2.105 56.748 54.840 -0.329 0.000 0.757 115 L CB -0.848 40.617 42.059 -0.990 0.000 0.899 115 L HN 0.483 nan 8.230 nan 0.000 0.434 116 H N -0.253 118.679 119.070 -0.230 0.000 2.395 116 H HA -0.067 4.493 4.556 0.008 0.000 0.299 116 H C 2.371 177.668 175.328 -0.051 0.000 1.070 116 H CA 1.565 57.656 56.048 0.072 0.000 1.356 116 H CB 0.177 30.028 29.762 0.147 0.000 1.401 116 H HN 0.090 nan 8.280 nan 0.000 0.524 117 S N -0.020 115.473 115.700 -0.345 0.000 2.383 117 S HA -0.035 4.437 4.470 0.003 0.000 0.227 117 S C 1.961 176.359 174.600 -0.337 0.000 1.026 117 S CA 1.082 59.075 58.200 -0.345 0.000 0.981 117 S CB 0.035 63.079 63.200 -0.260 0.000 0.818 117 S HN 0.464 nan 8.310 nan 0.000 0.472 118 R N -0.138 120.141 120.500 -0.368 0.000 2.237 118 R HA 0.160 4.501 4.340 0.003 0.000 0.195 118 R C 0.087 175.913 176.300 -0.790 0.000 0.956 118 R CA 0.603 56.353 56.100 -0.583 0.000 1.029 118 R CB 0.222 30.109 30.300 -0.689 0.000 0.972 118 R HN 0.430 nan 8.270 nan 0.000 0.493 119 H N -0.288 118.701 119.070 -0.136 0.000 2.825 119 H HA 0.166 4.724 4.556 0.002 0.000 0.226 119 H C -1.998 173.334 175.328 0.006 0.000 1.414 119 H CA -1.489 54.525 56.048 -0.058 0.000 1.198 119 H CB 1.095 30.831 29.762 -0.044 0.000 2.013 119 H HN 0.028 nan 8.280 nan 0.000 0.530 120 P HA -0.174 nan 4.420 nan 0.000 0.216 120 P C 1.798 179.173 177.300 0.126 0.000 1.154 120 P CA 1.668 64.773 63.100 0.008 0.000 0.865 120 P CB -0.070 31.571 31.700 -0.098 0.000 0.789 121 G N -0.661 108.202 108.800 0.105 0.000 2.484 121 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 121 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 121 G C 1.157 176.155 174.900 0.164 0.000 1.130 121 G CA 0.515 45.683 45.100 0.114 0.000 0.784 121 G HN 0.239 nan 8.290 nan 0.000 0.543 122 D N -1.021 119.516 120.400 0.228 0.000 2.395 122 D HA 0.135 4.777 4.640 0.003 0.000 0.213 122 D C -0.501 176.020 176.300 0.369 0.000 1.110 122 D CA -0.251 53.917 54.000 0.280 0.000 0.835 122 D CB 0.517 41.477 40.800 0.266 0.000 0.965 122 D HN 0.240 nan 8.370 nan 0.000 0.505 123 F N 1.146 121.178 119.950 0.136 0.000 2.623 123 F HA 0.359 4.889 4.527 0.005 0.000 0.361 123 F C 0.788 176.687 175.800 0.166 0.000 1.469 123 F CA -0.746 57.345 58.000 0.151 0.000 1.126 123 F CB 0.492 39.599 39.000 0.179 0.000 1.221 123 F HN -0.239 nan 8.300 nan 0.000 0.536 124 G N 0.434 109.254 108.800 0.034 0.000 2.570 124 G HA2 0.346 4.308 3.960 0.003 0.000 0.276 124 G HA3 0.346 4.308 3.960 0.003 0.000 0.276 124 G C 1.117 175.906 174.900 -0.185 0.000 1.346 124 G CA 0.027 45.111 45.100 -0.027 0.000 1.034 124 G HN 0.482 nan 8.290 nan 0.000 0.512 125 A N -0.260 122.482 122.820 -0.131 0.000 1.940 125 A HA -0.106 4.215 4.320 0.003 0.000 0.219 125 A C 2.061 179.542 177.584 -0.171 0.000 1.176 125 A CA 2.379 54.322 52.037 -0.156 0.000 0.631 125 A CB -0.570 18.374 19.000 -0.094 0.000 0.814 125 A HN 0.715 nan 8.150 nan 0.000 0.446 126 D N 0.372 120.693 120.400 -0.131 0.000 2.117 126 D HA -0.022 4.619 4.640 0.003 0.000 0.198 126 D C 1.879 178.095 176.300 -0.140 0.000 0.982 126 D CA 1.531 55.463 54.000 -0.113 0.000 0.828 126 D CB -0.760 39.998 40.800 -0.071 0.000 0.967 126 D HN 0.371 nan 8.370 nan 0.000 0.464 127 A N 0.785 123.499 122.820 -0.176 0.000 1.898 127 A HA -0.203 4.119 4.320 0.003 0.000 0.216 127 A C 2.348 179.672 177.584 -0.432 0.000 1.181 127 A CA 1.665 53.583 52.037 -0.199 0.000 0.620 127 A CB -0.757 18.185 19.000 -0.096 0.000 0.819 127 A HN 0.275 nan 8.150 nan 0.000 0.442 128 Q N -0.550 118.774 119.800 -0.793 0.000 2.112 128 Q HA -0.153 4.189 4.340 0.003 0.000 0.206 128 Q C 2.172 178.018 176.000 -0.258 0.000 0.987 128 Q CA 1.441 56.788 55.803 -0.759 0.000 0.858 128 Q CB -0.533 27.861 28.738 -0.574 0.000 0.905 128 Q HN 0.679 nan 8.270 nan 0.000 0.420 129 G N 0.682 109.361 108.800 -0.202 0.000 2.418 129 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 129 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 129 G C 1.513 176.348 174.900 -0.108 0.000 1.158 129 G CA 0.857 45.884 45.100 -0.121 0.000 0.771 129 G HN 0.431 nan 8.290 nan 0.000 0.545 130 A N 0.234 122.983 122.820 -0.120 0.000 1.902 130 A HA 0.001 4.322 4.320 0.003 0.000 0.217 130 A C 2.323 179.847 177.584 -0.100 0.000 1.181 130 A CA 2.263 54.220 52.037 -0.132 0.000 0.623 130 A CB -0.350 18.584 19.000 -0.111 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 M N 0.321 119.923 119.600 0.002 0.000 2.175 131 M HA -0.075 4.407 4.480 0.003 0.000 0.264 131 M C 1.670 178.009 176.300 0.065 0.000 1.063 131 M CA 2.071 57.434 55.300 0.106 0.000 1.119 131 M CB -0.736 32.076 32.600 0.353 0.000 1.377 131 M HN 0.497 nan 8.290 nan 0.000 0.415 132 N N 0.020 118.745 118.700 0.042 0.000 2.069 132 N HA -0.173 4.568 4.740 0.003 0.000 0.191 132 N C 1.498 177.008 175.510 -0.001 0.000 1.031 132 N CA 1.806 54.877 53.050 0.035 0.000 0.852 132 N CB -0.070 38.427 38.487 0.017 0.000 1.018 132 N HN 0.424 nan 8.380 nan 0.000 0.423 133 K N -0.247 120.119 120.400 -0.056 0.000 2.063 133 K HA -0.092 4.229 4.320 0.003 0.000 0.208 133 K C 2.046 178.585 176.600 -0.102 0.000 1.048 133 K CA 1.346 57.575 56.287 -0.096 0.000 0.928 133 K CB -0.287 32.110 32.500 -0.171 0.000 0.713 133 K HN 0.293 nan 8.250 nan 0.000 0.442 134 A N 1.358 124.094 122.820 -0.141 0.000 1.933 134 A HA -0.123 4.199 4.320 0.003 0.000 0.218 134 A C 2.110 179.742 177.584 0.080 0.000 1.175 134 A CA 1.225 53.213 52.037 -0.082 0.000 0.628 134 A CB -0.562 18.391 19.000 -0.079 0.000 0.814 134 A HN 0.156 nan 8.150 nan 0.000 0.444 135 L N -0.855 120.408 121.223 0.067 0.000 2.093 135 L HA -0.167 4.175 4.340 0.003 0.000 0.208 135 L C 2.582 179.555 176.870 0.172 0.000 1.085 135 L CA 1.380 56.293 54.840 0.122 0.000 0.755 135 L CB -0.655 41.458 42.059 0.089 0.000 0.904 135 L HN 0.477 nan 8.230 nan 0.000 0.435 136 E N 0.193 120.447 120.200 0.090 0.000 2.058 136 E HA -0.278 4.074 4.350 0.003 0.000 0.194 136 E C 2.122 178.759 176.600 0.061 0.000 0.997 136 E CA 1.283 57.717 56.400 0.056 0.000 0.801 136 E CB -0.203 29.508 29.700 0.018 0.000 0.746 136 E HN 0.246 nan 8.360 nan 0.000 0.450 137 L N 0.802 122.077 121.223 0.087 0.000 2.042 137 L HA -0.185 4.157 4.340 0.003 0.000 0.210 137 L C 2.165 179.125 176.870 0.149 0.000 1.076 137 L CA 1.599 56.514 54.840 0.125 0.000 0.749 137 L CB -0.624 41.548 42.059 0.188 0.000 0.893 137 L HN 0.097 nan 8.230 nan 0.000 0.432 138 F N 0.309 120.273 119.950 0.023 0.000 2.126 138 F HA -0.214 4.314 4.527 0.001 0.000 0.299 138 F C 2.562 178.292 175.800 -0.117 0.000 1.096 138 F CA 1.776 59.721 58.000 -0.092 0.000 1.255 138 F CB -0.348 38.590 39.000 -0.103 0.000 0.997 138 F HN 0.008 nan 8.300 nan 0.000 0.479 139 R N 0.404 120.795 120.500 -0.182 0.000 2.092 139 R HA -0.155 4.187 4.340 0.003 0.000 0.231 139 R C 2.436 178.570 176.300 -0.277 0.000 1.119 139 R CA 1.544 57.469 56.100 -0.292 0.000 0.970 139 R CB -0.408 29.842 30.300 -0.082 0.000 0.864 139 R HN 0.354 nan 8.270 nan 0.000 0.440 140 K N 0.747 121.055 120.400 -0.153 0.000 2.062 140 K HA -0.136 4.186 4.320 0.003 0.000 0.205 140 K C 1.011 177.537 176.600 -0.125 0.000 1.051 140 K CA 1.773 57.994 56.287 -0.109 0.000 0.941 140 K CB 0.095 32.569 32.500 -0.044 0.000 0.719 140 K HN -0.037 nan 8.250 nan 0.000 0.440 141 D N 1.013 121.339 120.400 -0.122 0.000 2.178 141 D HA -0.100 4.542 4.640 0.003 0.000 0.202 141 D C 1.898 178.075 176.300 -0.204 0.000 0.974 141 D CA 0.676 54.616 54.000 -0.100 0.000 0.841 141 D CB 0.068 40.883 40.800 0.024 0.000 0.953 141 D HN 0.211 nan 8.370 nan 0.000 0.478 142 I N 0.945 121.284 120.570 -0.384 0.000 2.286 142 I HA -0.126 4.046 4.170 0.003 0.000 0.245 142 I C 2.343 178.201 176.117 -0.432 0.000 1.104 142 I CA 0.559 61.575 61.300 -0.473 0.000 1.397 142 I CB -0.967 36.579 38.000 -0.757 0.000 1.072 142 I HN -0.109 nan 8.210 nan 0.000 0.417 143 A N 0.948 123.534 122.820 -0.391 0.000 1.940 143 A HA -0.149 4.172 4.320 0.003 0.000 0.219 143 A C 2.548 180.077 177.584 -0.091 0.000 1.176 143 A CA 1.908 53.776 52.037 -0.282 0.000 0.631 143 A CB -0.625 18.258 19.000 -0.194 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.446 144 A N -0.617 122.157 122.820 -0.077 0.000 1.930 144 A HA -0.087 4.235 4.320 0.003 0.000 0.217 144 A C 2.046 179.648 177.584 0.029 0.000 1.175 144 A CA 2.036 54.064 52.037 -0.016 0.000 0.627 144 A CB -0.294 18.693 19.000 -0.022 0.000 0.815 144 A HN 0.354 nan 8.150 nan 0.000 0.443 145 K N -1.119 119.300 120.400 0.033 0.000 2.103 145 K HA 0.006 4.327 4.320 0.003 0.000 0.204 145 K C 1.673 178.399 176.600 0.210 0.000 1.052 145 K CA 0.998 57.342 56.287 0.095 0.000 0.945 145 K CB -0.667 31.879 32.500 0.077 0.000 0.722 145 K HN 0.521 nan 8.250 nan 0.000 0.443 146 Y N 1.474 121.771 120.300 -0.005 0.000 2.128 146 Y HA -0.202 4.350 4.550 0.004 0.000 0.284 146 Y C 2.265 178.211 175.900 0.077 0.000 1.154 146 Y CA 1.293 59.422 58.100 0.048 0.000 1.149 146 Y CB -0.395 38.078 38.460 0.022 0.000 0.976 146 Y HN 0.048 nan 8.280 nan 0.000 0.505 147 K N 0.467 120.989 120.400 0.203 0.000 2.026 147 K HA -0.273 4.049 4.320 0.003 0.000 0.208 147 K C 2.183 178.829 176.600 0.077 0.000 1.048 147 K CA 1.767 58.119 56.287 0.109 0.000 0.929 147 K CB -0.257 32.280 32.500 0.062 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.439 148 E N 0.635 120.880 120.200 0.076 0.000 2.086 148 E HA -0.247 4.105 4.350 0.003 0.000 0.205 148 E C 1.879 178.517 176.600 0.062 0.000 1.027 148 E CA 1.818 58.252 56.400 0.057 0.000 0.830 148 E CB -0.185 29.548 29.700 0.055 0.000 0.751 148 E HN 0.361 nan 8.360 nan 0.000 0.456 149 L N -0.786 120.502 121.223 0.108 0.000 2.478 149 L HA 0.119 4.461 4.340 0.003 0.000 0.223 149 L C 1.427 178.342 176.870 0.076 0.000 1.140 149 L CA 0.524 55.444 54.840 0.134 0.000 0.842 149 L CB 0.175 42.364 42.059 0.216 0.000 0.953 149 L HN 0.556 nan 8.230 nan 0.000 0.452 150 G N -1.253 107.561 108.800 0.023 0.000 2.141 150 G HA2 -0.282 3.680 3.960 0.003 0.000 0.195 150 G HA3 -0.282 3.680 3.960 0.003 0.000 0.195 150 G C -0.334 174.374 174.900 -0.321 0.000 1.012 150 G CA -0.672 44.344 45.100 -0.140 0.000 0.696 150 G HN 0.193 nan 8.290 nan 0.000 0.508 151 Y N 0.622 120.878 120.300 -0.074 0.000 2.331 151 Y HA 0.484 5.035 4.550 0.002 0.000 0.338 151 Y C 0.819 176.697 175.900 -0.037 0.000 0.992 151 Y CA -0.505 57.515 58.100 -0.134 0.000 1.121 151 Y CB 1.523 39.759 38.460 -0.375 0.000 1.184 151 Y HN 0.550 nan 8.280 nan 0.000 0.469 152 Q N 0.752 120.585 119.800 0.056 0.000 3.060 152 Q HA 0.011 4.353 4.340 0.003 0.000 0.114 152 Q C -0.400 175.642 176.000 0.069 0.000 1.595 152 Q CA 1.157 56.989 55.803 0.048 0.000 0.389 152 Q CB -1.288 27.479 28.738 0.048 0.000 0.684 152 Q HN 0.828 nan 8.270 nan 0.000 0.355 153 G N 0.000 108.817 108.800 0.029 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.115 45.100 0.024 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925