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 1dwt_1_A 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 L N 1.138 122.297 121.223 -0.106 0.000 2.334 2 L HA 0.674 5.018 4.340 0.006 0.000 0.272 2 L C 1.235 178.007 176.870 -0.164 0.000 1.020 2 L CA -0.521 54.090 54.840 -0.382 0.000 0.812 2 L CB 1.730 43.054 42.059 -1.224 0.000 1.264 2 L HN 0.829 nan 8.230 nan 0.000 0.439 3 S N -0.623 114.991 115.700 -0.143 0.000 2.624 3 S HA 0.189 4.663 4.470 0.006 0.000 0.263 3 S C 0.578 175.232 174.600 0.090 0.000 1.287 3 S CA -0.587 57.613 58.200 0.001 0.000 0.990 3 S CB 0.677 63.866 63.200 -0.018 0.000 0.950 3 S HN 0.607 nan 8.310 nan 0.000 0.561 4 D N 1.477 121.966 120.400 0.148 0.000 2.117 4 D HA -0.040 4.604 4.640 0.006 0.000 0.197 4 D C 2.089 178.474 176.300 0.142 0.000 0.987 4 D CA 1.650 55.767 54.000 0.195 0.000 0.829 4 D CB -0.980 39.896 40.800 0.126 0.000 0.961 4 D HN 0.785 nan 8.370 nan 0.000 0.460 5 G N 0.933 109.775 108.800 0.070 0.000 2.418 5 G HA2 -0.261 3.703 3.960 0.006 0.000 0.217 5 G HA3 -0.261 3.703 3.960 0.006 0.000 0.217 5 G C 1.555 176.470 174.900 0.025 0.000 1.158 5 G CA 0.538 45.664 45.100 0.043 0.000 0.771 5 G HN 0.300 nan 8.290 nan 0.000 0.545 6 E N -0.489 119.690 120.200 -0.036 0.000 2.072 6 E HA -0.115 4.239 4.350 0.006 0.000 0.191 6 E C 2.197 178.728 176.600 -0.114 0.000 0.985 6 E CA 0.665 56.988 56.400 -0.128 0.000 0.801 6 E CB -0.202 29.344 29.700 -0.258 0.000 0.750 6 E HN 0.706 nan 8.360 nan 0.000 0.452 7 W N 1.550 122.858 121.300 0.014 0.000 2.363 7 W HA -0.173 4.495 4.660 0.012 0.000 0.296 7 W C 2.579 179.105 176.519 0.013 0.000 1.212 7 W CA 0.815 58.165 57.345 0.009 0.000 1.260 7 W CB 0.030 29.494 29.460 0.006 0.000 1.131 7 W HN 0.160 nan 8.180 nan 0.000 0.530 8 Q N 0.021 119.964 119.800 0.237 0.000 2.124 8 Q HA -0.253 4.091 4.340 0.006 0.000 0.202 8 Q C 2.274 178.345 176.000 0.119 0.000 0.977 8 Q CA 1.244 57.137 55.803 0.150 0.000 0.850 8 Q CB -0.155 28.644 28.738 0.103 0.000 0.901 8 Q HN 0.225 nan 8.270 nan 0.000 0.429 9 Q N -0.323 119.532 119.800 0.091 0.000 2.050 9 Q HA -0.123 4.221 4.340 0.006 0.000 0.202 9 Q C 2.253 178.318 176.000 0.109 0.000 0.980 9 Q CA 1.276 57.125 55.803 0.077 0.000 0.840 9 Q CB -0.339 28.422 28.738 0.039 0.000 0.898 9 Q HN 0.292 nan 8.270 nan 0.000 0.424 10 V N 1.432 121.417 119.914 0.118 0.000 2.255 10 V HA -0.268 3.856 4.120 0.006 0.000 0.247 10 V C 2.432 178.644 176.094 0.197 0.000 1.051 10 V CA 1.631 64.025 62.300 0.156 0.000 1.018 10 V CB -0.633 31.297 31.823 0.178 0.000 0.641 10 V HN 0.302 nan 8.190 nan 0.000 0.445 11 L N 0.271 121.613 121.223 0.198 0.000 2.275 11 L HA -0.134 4.210 4.340 0.006 0.000 0.215 11 L C 2.409 179.377 176.870 0.164 0.000 1.119 11 L CA 1.333 56.282 54.840 0.181 0.000 0.790 11 L CB -0.710 41.426 42.059 0.129 0.000 0.919 11 L HN 0.500 nan 8.230 nan 0.000 0.443 12 N N 0.351 119.124 118.700 0.121 0.000 2.135 12 N HA -0.128 4.616 4.740 0.006 0.000 0.186 12 N C 1.820 177.355 175.510 0.041 0.000 1.027 12 N CA 1.120 54.212 53.050 0.072 0.000 0.849 12 N CB 0.259 38.781 38.487 0.058 0.000 1.002 12 N HN 0.083 nan 8.380 nan 0.000 0.425 13 V N 0.686 120.638 119.914 0.064 0.000 2.490 13 V HA -0.182 3.942 4.120 0.006 0.000 0.250 13 V C 2.043 178.099 176.094 -0.064 0.000 1.061 13 V CA 1.218 63.504 62.300 -0.022 0.000 1.064 13 V CB -0.691 31.162 31.823 0.051 0.000 0.670 13 V HN 0.521 nan 8.190 nan 0.000 0.461 14 W N 1.037 122.258 121.300 -0.132 0.000 2.465 14 W HA -0.097 4.566 4.660 0.005 0.000 0.268 14 W C 2.072 178.488 176.519 -0.172 0.000 1.242 14 W CA 1.097 58.350 57.345 -0.153 0.000 1.248 14 W CB -0.212 29.198 29.460 -0.083 0.000 1.118 14 W HN 0.395 nan 8.180 nan 0.000 0.587 15 G N 1.015 109.774 108.800 -0.070 0.000 2.450 15 G HA2 -0.304 3.660 3.960 0.006 0.000 0.220 15 G HA3 -0.304 3.660 3.960 0.006 0.000 0.220 15 G C 1.556 176.290 174.900 -0.275 0.000 1.130 15 G CA 0.918 45.937 45.100 -0.135 0.000 0.760 15 G HN 0.247 nan 8.290 nan 0.000 0.557 16 K N -0.111 120.060 120.400 -0.382 0.000 2.001 16 K HA -0.001 4.323 4.320 0.006 0.000 0.208 16 K C 2.578 178.790 176.600 -0.647 0.000 1.048 16 K CA 1.104 57.107 56.287 -0.473 0.000 0.932 16 K CB -0.368 31.671 32.500 -0.768 0.000 0.715 16 K HN 0.188 nan 8.250 nan 0.000 0.437 17 V N 2.096 121.397 119.914 -1.021 0.000 2.332 17 V HA -0.243 3.881 4.120 0.006 0.000 0.248 17 V C 1.925 177.509 176.094 -0.849 0.000 1.055 17 V CA 1.805 63.270 62.300 -1.392 0.000 1.038 17 V CB -0.463 30.328 31.823 -1.720 0.000 0.651 17 V HN 0.340 nan 8.190 nan 0.000 0.450 18 E N 0.022 119.799 120.200 -0.706 0.000 2.265 18 E HA -0.139 4.215 4.350 0.006 0.000 0.196 18 E C 2.199 178.679 176.600 -0.200 0.000 0.996 18 E CA 1.006 57.187 56.400 -0.365 0.000 0.832 18 E CB -0.215 29.351 29.700 -0.224 0.000 0.756 18 E HN 0.634 nan 8.360 nan 0.000 0.491 19 A N 1.047 123.754 122.820 -0.188 0.000 2.067 19 A HA -0.102 4.222 4.320 0.006 0.000 0.217 19 A C 0.972 178.538 177.584 -0.030 0.000 1.156 19 A CA 0.954 52.944 52.037 -0.078 0.000 0.683 19 A CB 0.375 19.349 19.000 -0.044 0.000 0.808 19 A HN 0.088 nan 8.150 nan 0.000 0.455 20 D N -1.615 118.777 120.400 -0.014 0.000 2.823 20 D HA 0.201 4.845 4.640 0.006 0.000 0.255 20 D C 0.358 176.710 176.300 0.087 0.000 1.257 20 D CA -0.492 53.546 54.000 0.063 0.000 0.803 20 D CB -0.184 40.685 40.800 0.116 0.000 1.384 20 D HN -0.007 nan 8.370 nan 0.000 0.541 21 I N 1.912 122.460 120.570 -0.037 0.000 2.179 21 I HA -0.089 4.085 4.170 0.006 0.000 0.242 21 I C 2.012 178.122 176.117 -0.012 0.000 1.088 21 I CA 1.997 63.254 61.300 -0.072 0.000 1.357 21 I CB -0.024 37.933 38.000 -0.071 0.000 1.051 21 I HN 0.339 nan 8.210 nan 0.000 0.409 22 A N -0.040 122.779 122.820 -0.002 0.000 1.930 22 A HA -0.015 4.309 4.320 0.006 0.000 0.217 22 A C 2.408 179.982 177.584 -0.017 0.000 1.175 22 A CA 1.510 53.544 52.037 -0.004 0.000 0.627 22 A CB -1.638 17.361 19.000 -0.000 0.000 0.815 22 A HN 0.503 nan 8.150 nan 0.000 0.443 23 G N -1.214 107.574 108.800 -0.020 0.000 2.404 23 G HA2 -0.196 3.768 3.960 0.006 0.000 0.215 23 G HA3 -0.196 3.768 3.960 0.006 0.000 0.215 23 G C 1.400 176.226 174.900 -0.123 0.000 1.174 23 G CA 1.243 46.294 45.100 -0.082 0.000 0.780 23 G HN 0.672 nan 8.290 nan 0.000 0.537 24 H N 0.108 119.110 119.070 -0.112 0.000 2.357 24 H HA 0.050 4.610 4.556 0.006 0.000 0.301 24 H C 2.829 178.090 175.328 -0.111 0.000 1.082 24 H CA 1.362 57.335 56.048 -0.125 0.000 1.342 24 H CB -0.264 29.387 29.762 -0.185 0.000 1.389 24 H HN 0.356 nan 8.280 nan 0.000 0.511 25 G N -0.026 108.786 108.800 0.019 0.000 2.418 25 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 25 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 25 G C 1.569 176.426 174.900 -0.070 0.000 1.158 25 G CA 0.810 45.898 45.100 -0.021 0.000 0.771 25 G HN 0.432 nan 8.290 nan 0.000 0.545 26 Q N 0.193 119.945 119.800 -0.080 0.000 2.020 26 Q HA -0.142 4.202 4.340 0.006 0.000 0.202 26 Q C 2.394 178.308 176.000 -0.143 0.000 0.982 26 Q CA 1.694 57.425 55.803 -0.119 0.000 0.838 26 Q CB -0.228 28.453 28.738 -0.095 0.000 0.899 26 Q HN 0.622 nan 8.270 nan 0.000 0.423 27 E N -0.361 119.767 120.200 -0.119 0.000 2.110 27 E HA -0.162 4.192 4.350 0.006 0.000 0.193 27 E C 2.129 178.673 176.600 -0.095 0.000 0.988 27 E CA 1.295 57.631 56.400 -0.108 0.000 0.804 27 E CB 0.071 29.702 29.700 -0.116 0.000 0.745 27 E HN 0.222 nan 8.360 nan 0.000 0.458 28 V N 1.552 121.417 119.914 -0.081 0.000 2.295 28 V HA -0.256 3.868 4.120 0.006 0.000 0.246 28 V C 2.326 178.314 176.094 -0.177 0.000 1.049 28 V CA 1.483 63.745 62.300 -0.063 0.000 1.024 28 V CB -0.380 31.434 31.823 -0.014 0.000 0.648 28 V HN 0.271 nan 8.190 nan 0.000 0.447 29 L N -0.814 120.232 121.223 -0.295 0.000 2.083 29 L HA -0.174 4.169 4.340 0.006 0.000 0.209 29 L C 2.345 178.725 176.870 -0.818 0.000 1.083 29 L CA 1.607 56.048 54.840 -0.665 0.000 0.752 29 L CB -0.466 41.170 42.059 -0.706 0.000 0.899 29 L HN 0.285 nan 8.230 nan 0.000 0.433 30 I N -0.418 119.900 120.570 -0.420 0.000 2.226 30 I HA -0.287 3.887 4.170 0.006 0.000 0.245 30 I C 2.792 178.808 176.117 -0.168 0.000 1.100 30 I CA 0.907 62.066 61.300 -0.234 0.000 1.374 30 I CB -0.221 37.699 38.000 -0.133 0.000 1.057 30 I HN 0.223 nan 8.210 nan 0.000 0.413 31 R N 1.383 121.790 120.500 -0.156 0.000 2.081 31 R HA -0.186 4.158 4.340 0.006 0.000 0.235 31 R C 2.111 178.349 176.300 -0.104 0.000 1.131 31 R CA 1.591 57.619 56.100 -0.120 0.000 0.960 31 R CB -0.826 29.435 30.300 -0.066 0.000 0.856 31 R HN 0.267 nan 8.270 nan 0.000 0.436 32 L N -0.322 120.827 121.223 -0.124 0.000 1.994 32 L HA -0.065 4.279 4.340 0.006 0.000 0.208 32 L C 1.830 178.770 176.870 0.116 0.000 1.071 32 L CA 1.802 56.642 54.840 -0.001 0.000 0.745 32 L CB -0.678 41.309 42.059 -0.119 0.000 0.892 32 L HN 0.123 nan 8.230 nan 0.000 0.431 33 F N 0.123 120.062 119.950 -0.018 0.000 2.134 33 F HA -0.156 4.375 4.527 0.006 0.000 0.299 33 F C 2.785 178.532 175.800 -0.087 0.000 1.097 33 F CA 1.533 59.504 58.000 -0.049 0.000 1.264 33 F CB -2.064 36.877 39.000 -0.098 0.000 1.001 33 F HN 0.333 nan 8.300 nan 0.000 0.479 34 T N -2.466 112.132 114.554 0.075 0.000 2.777 34 T HA -0.016 4.338 4.350 0.006 0.000 0.266 34 T C 2.343 176.954 174.700 -0.148 0.000 1.040 34 T CA 1.243 63.321 62.100 -0.037 0.000 1.141 34 T CB -1.148 67.683 68.868 -0.061 0.000 0.868 34 T HN 0.253 nan 8.240 nan 0.000 0.444 35 G N 0.588 109.237 108.800 -0.252 0.000 2.464 35 G HA2 0.000 3.964 3.960 0.006 0.000 0.217 35 G HA3 0.000 3.964 3.960 0.006 0.000 0.217 35 G C 0.628 174.985 174.900 -0.904 0.000 1.138 35 G CA 0.117 44.871 45.100 -0.575 0.000 0.793 35 G HN 0.709 nan 8.290 nan 0.000 0.539 36 H N -0.375 118.580 119.070 -0.192 0.000 2.488 36 H HA 0.207 4.766 4.556 0.005 0.000 0.237 36 H C -2.104 173.182 175.328 -0.071 0.000 1.395 36 H CA -1.420 54.496 56.048 -0.219 0.000 1.491 36 H CB 1.794 31.286 29.762 -0.450 0.000 1.567 36 H HN 0.081 nan 8.280 nan 0.000 0.508 37 P HA -0.241 nan 4.420 nan 0.000 0.218 37 P C 1.827 179.149 177.300 0.036 0.000 1.146 37 P CA 1.323 64.435 63.100 0.021 0.000 0.820 37 P CB 0.415 32.111 31.700 -0.006 0.000 0.778 38 E N -0.210 120.027 120.200 0.061 0.000 2.204 38 E HA -0.180 4.174 4.350 0.006 0.000 0.195 38 E C 1.515 178.161 176.600 0.076 0.000 0.990 38 E CA 2.094 58.552 56.400 0.096 0.000 0.821 38 E CB -1.725 28.084 29.700 0.180 0.000 0.750 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.112 114.422 114.554 -0.033 0.000 2.833 39 T HA -0.142 4.212 4.350 0.006 0.000 0.269 39 T C 2.007 176.859 174.700 0.254 0.000 1.054 39 T CA 1.091 63.195 62.100 0.007 0.000 1.135 39 T CB -0.447 68.465 68.868 0.072 0.000 0.869 39 T HN 0.115 nan 8.240 nan 0.000 0.466 40 L N 1.420 122.671 121.223 0.047 0.000 2.083 40 L HA -0.016 4.328 4.340 0.006 0.000 0.209 40 L C 2.446 179.322 176.870 0.010 0.000 1.083 40 L CA 1.739 56.427 54.840 -0.253 0.000 0.752 40 L CB -0.703 41.115 42.059 -0.402 0.000 0.899 40 L HN 0.130 nan 8.230 nan 0.000 0.433 41 E N -0.229 120.009 120.200 0.063 0.000 2.265 41 E HA -0.169 4.185 4.350 0.006 0.000 0.196 41 E C 1.895 178.560 176.600 0.108 0.000 0.996 41 E CA 0.582 57.031 56.400 0.082 0.000 0.832 41 E CB -0.196 29.558 29.700 0.090 0.000 0.756 41 E HN 0.445 nan 8.360 nan 0.000 0.491 42 K N -0.133 120.358 120.400 0.151 0.000 2.432 42 K HA 0.021 4.344 4.320 0.006 0.000 0.196 42 K C 0.190 176.719 176.600 -0.119 0.000 1.038 42 K CA 0.163 56.478 56.287 0.047 0.000 0.986 42 K CB -0.096 32.455 32.500 0.084 0.000 0.782 42 K HN 0.080 nan 8.250 nan 0.000 0.485 43 F N 1.456 121.415 119.950 0.014 0.000 2.293 43 F HA 0.135 4.665 4.527 0.005 0.000 0.370 43 F C 0.948 176.683 175.800 -0.109 0.000 1.090 43 F CA -0.722 57.243 58.000 -0.058 0.000 1.133 43 F CB 1.126 40.152 39.000 0.043 0.000 1.360 43 F HN -0.158 nan 8.300 nan 0.000 0.489 44 D N 1.309 121.724 120.400 0.025 0.000 2.265 44 D HA -0.180 4.464 4.640 0.006 0.000 0.208 44 D C 1.992 178.277 176.300 -0.025 0.000 0.977 44 D CA 1.235 55.235 54.000 0.001 0.000 0.871 44 D CB 0.143 40.932 40.800 -0.019 0.000 0.925 44 D HN 0.547 nan 8.370 nan 0.000 0.485 45 K N -0.956 119.363 120.400 -0.136 0.000 2.404 45 K HA 0.050 4.374 4.320 0.006 0.000 0.194 45 K C 0.437 176.853 176.600 -0.306 0.000 1.023 45 K CA 0.319 56.447 56.287 -0.265 0.000 1.094 45 K CB 0.168 32.389 32.500 -0.464 0.000 0.841 45 K HN -0.020 nan 8.250 nan 0.000 0.523 46 F N 1.129 121.084 119.950 0.009 0.000 2.817 46 F HA 0.368 4.898 4.527 0.007 0.000 0.333 46 F C 1.220 176.784 175.800 -0.394 0.000 1.085 46 F CA -0.808 57.029 58.000 -0.272 0.000 1.170 46 F CB 0.590 39.336 39.000 -0.424 0.000 1.066 46 F HN -0.142 nan 8.300 nan 0.000 0.564 47 K N 0.208 120.587 120.400 -0.035 0.000 2.280 47 K HA -0.197 4.127 4.320 0.006 0.000 0.202 47 K C 1.640 178.202 176.600 -0.063 0.000 1.047 47 K CA 1.742 57.993 56.287 -0.059 0.000 0.942 47 K CB -0.417 32.088 32.500 0.009 0.000 0.739 47 K HN 0.535 nan 8.250 nan 0.000 0.457 48 H N -0.550 118.528 119.070 0.014 0.000 2.521 48 H HA 0.049 4.610 4.556 0.007 0.000 0.286 48 H C 0.309 175.646 175.328 0.014 0.000 1.034 48 H CA 0.152 56.208 56.048 0.014 0.000 1.278 48 H CB -0.366 29.409 29.762 0.021 0.000 1.386 48 H HN -0.029 nan 8.280 nan 0.000 0.567 49 L N 1.934 122.838 121.223 -0.532 0.000 2.456 49 L HA 0.075 4.418 4.340 0.006 0.000 0.277 49 L C 0.716 177.500 176.870 -0.144 0.000 1.124 49 L CA -0.167 54.480 54.840 -0.321 0.000 0.880 49 L CB 0.745 42.588 42.059 -0.359 0.000 1.192 49 L HN 0.293 nan 8.230 nan 0.000 0.463 50 K N 1.173 121.537 120.400 -0.060 0.000 2.308 50 K HA 0.132 4.456 4.320 0.006 0.000 0.197 50 K C 0.757 177.338 176.600 -0.033 0.000 1.049 50 K CA 0.414 56.679 56.287 -0.036 0.000 0.991 50 K CB 0.554 33.050 32.500 -0.006 0.000 0.836 50 K HN 0.709 nan 8.250 nan 0.000 0.500 51 T N -2.784 111.753 114.554 -0.028 0.000 2.916 51 T HA 0.288 4.642 4.350 0.006 0.000 0.292 51 T C 0.928 175.613 174.700 -0.025 0.000 1.064 51 T CA -0.807 61.280 62.100 -0.022 0.000 1.011 51 T CB 2.552 71.413 68.868 -0.012 0.000 1.152 51 T HN 0.013 nan 8.240 nan 0.000 0.510 52 E N 0.337 120.524 120.200 -0.022 0.000 2.204 52 E HA -0.080 4.274 4.350 0.006 0.000 0.194 52 E C 2.147 178.733 176.600 -0.023 0.000 0.989 52 E CA 1.114 57.500 56.400 -0.023 0.000 0.824 52 E CB -0.422 29.263 29.700 -0.026 0.000 0.756 52 E HN 0.757 nan 8.360 nan 0.000 0.477 53 A N 1.202 124.011 122.820 -0.017 0.000 1.902 53 A HA -0.212 4.112 4.320 0.006 0.000 0.217 53 A C 1.913 179.493 177.584 -0.006 0.000 1.181 53 A CA 1.551 53.581 52.037 -0.012 0.000 0.623 53 A CB -0.444 18.552 19.000 -0.007 0.000 0.818 53 A HN 0.307 nan 8.150 nan 0.000 0.443 54 E N -0.608 119.591 120.200 -0.002 0.000 2.110 54 E HA -0.181 4.173 4.350 0.006 0.000 0.193 54 E C 2.094 178.695 176.600 0.000 0.000 0.988 54 E CA 1.357 57.765 56.400 0.015 0.000 0.804 54 E CB -0.288 29.426 29.700 0.022 0.000 0.745 54 E HN 0.672 nan 8.360 nan 0.000 0.458 55 M N 0.581 120.164 119.600 -0.029 0.000 2.067 55 M HA -0.170 4.314 4.480 0.006 0.000 0.260 55 M C 2.391 178.660 176.300 -0.051 0.000 1.069 55 M CA 1.344 56.612 55.300 -0.052 0.000 1.117 55 M CB -0.218 32.361 32.600 -0.035 0.000 1.334 55 M HN -0.134 nan 8.290 nan 0.000 0.407 56 K N 0.865 121.241 120.400 -0.040 0.000 2.209 56 K HA -0.048 4.276 4.320 0.006 0.000 0.204 56 K C 1.525 178.111 176.600 -0.024 0.000 1.048 56 K CA 1.552 57.814 56.287 -0.041 0.000 0.940 56 K CB -0.218 32.260 32.500 -0.037 0.000 0.729 56 K HN 0.298 nan 8.250 nan 0.000 0.451 57 A N -0.362 122.454 122.820 -0.006 0.000 2.218 57 A HA 0.124 4.448 4.320 0.006 0.000 0.209 57 A C 0.760 178.363 177.584 0.031 0.000 1.168 57 A CA 0.229 52.273 52.037 0.011 0.000 0.804 57 A CB -0.150 18.861 19.000 0.018 0.000 0.834 57 A HN 0.226 nan 8.150 nan 0.000 0.482 58 S N 0.609 116.329 115.700 0.033 0.000 2.422 58 S HA 0.184 4.658 4.470 0.006 0.000 0.283 58 S C 0.852 175.491 174.600 0.064 0.000 1.163 58 S CA -0.498 57.747 58.200 0.075 0.000 1.054 58 S CB 0.233 63.484 63.200 0.086 0.000 0.967 58 S HN 0.410 nan 8.310 nan 0.000 0.499 59 E N 3.749 123.999 120.200 0.083 0.000 2.152 59 E HA -0.113 4.240 4.350 0.006 0.000 0.192 59 E C 1.159 177.830 176.600 0.118 0.000 0.983 59 E CA 0.916 57.362 56.400 0.076 0.000 0.818 59 E CB -0.146 29.593 29.700 0.066 0.000 0.758 59 E HN 0.816 nan 8.360 nan 0.000 0.467 60 D N 0.579 121.091 120.400 0.186 0.000 2.183 60 D HA -0.074 4.570 4.640 0.006 0.000 0.203 60 D C 2.028 178.563 176.300 0.392 0.000 0.969 60 D CA 0.304 54.477 54.000 0.289 0.000 0.842 60 D CB 0.061 41.061 40.800 0.333 0.000 0.957 60 D HN 0.082 nan 8.370 nan 0.000 0.484 61 L N 0.160 121.505 121.223 0.203 0.000 2.109 61 L HA -0.088 4.256 4.340 0.006 0.000 0.207 61 L C 2.229 179.073 176.870 -0.042 0.000 1.086 61 L CA 1.207 55.921 54.840 -0.210 0.000 0.760 61 L CB -0.253 41.512 42.059 -0.489 0.000 0.910 61 L HN -0.053 nan 8.230 nan 0.000 0.437 62 K N 0.215 120.619 120.400 0.007 0.000 2.057 62 K HA -0.274 4.050 4.320 0.006 0.000 0.207 62 K C 2.256 178.892 176.600 0.060 0.000 1.049 62 K CA 1.711 58.003 56.287 0.010 0.000 0.931 62 K CB -0.084 32.422 32.500 0.011 0.000 0.714 62 K HN 0.231 nan 8.250 nan 0.000 0.440 63 K N -0.316 120.155 120.400 0.119 0.000 2.026 63 K HA -0.245 4.079 4.320 0.006 0.000 0.208 63 K C 2.148 178.857 176.600 0.182 0.000 1.048 63 K CA 1.942 58.315 56.287 0.143 0.000 0.929 63 K CB -0.253 32.350 32.500 0.171 0.000 0.713 63 K HN 0.255 nan 8.250 nan 0.000 0.439 64 H N -0.462 118.719 119.070 0.186 0.000 2.423 64 H HA 0.019 4.578 4.556 0.006 0.000 0.297 64 H C 1.768 177.179 175.328 0.138 0.000 1.075 64 H CA 1.743 57.926 56.048 0.224 0.000 1.342 64 H CB -0.343 29.668 29.762 0.414 0.000 1.395 64 H HN 0.405 nan 8.280 nan 0.000 0.530 65 G N -1.249 107.583 108.800 0.053 0.000 2.418 65 G HA2 -0.258 3.706 3.960 0.006 0.000 0.217 65 G HA3 -0.258 3.706 3.960 0.006 0.000 0.217 65 G C 1.755 176.641 174.900 -0.022 0.000 1.158 65 G CA 1.266 46.353 45.100 -0.022 0.000 0.771 65 G HN 0.433 nan 8.290 nan 0.000 0.545 66 T N 0.752 115.306 114.554 0.001 0.000 2.777 66 T HA -0.080 4.274 4.350 0.006 0.000 0.266 66 T C 2.555 177.258 174.700 0.005 0.000 1.040 66 T CA 1.126 63.233 62.100 0.011 0.000 1.141 66 T CB -0.190 68.695 68.868 0.027 0.000 0.868 66 T HN 0.066 nan 8.240 nan 0.000 0.444 67 V N 1.167 121.064 119.914 -0.027 0.000 2.295 67 V HA -0.139 3.985 4.120 0.006 0.000 0.246 67 V C 2.649 178.706 176.094 -0.062 0.000 1.049 67 V CA 1.274 63.549 62.300 -0.042 0.000 1.024 67 V CB -0.678 31.106 31.823 -0.065 0.000 0.648 67 V HN 0.300 nan 8.190 nan 0.000 0.447 68 V N -0.202 119.624 119.914 -0.145 0.000 2.261 68 V HA -0.249 3.875 4.120 0.006 0.000 0.246 68 V C 2.278 178.392 176.094 0.034 0.000 1.047 68 V CA 2.054 64.324 62.300 -0.049 0.000 1.015 68 V CB -0.480 31.322 31.823 -0.034 0.000 0.642 68 V HN 0.435 nan 8.190 nan 0.000 0.446 69 L N -0.616 120.645 121.223 0.063 0.000 2.156 69 L HA -0.122 4.222 4.340 0.006 0.000 0.208 69 L C 2.574 179.593 176.870 0.248 0.000 1.095 69 L CA 1.595 56.544 54.840 0.182 0.000 0.770 69 L CB -0.955 41.181 42.059 0.129 0.000 0.914 69 L HN 0.372 nan 8.230 nan 0.000 0.439 70 T N 0.140 114.778 114.554 0.140 0.000 2.746 70 T HA -0.135 4.219 4.350 0.006 0.000 0.267 70 T C 2.042 176.792 174.700 0.083 0.000 1.039 70 T CA 1.322 63.501 62.100 0.132 0.000 1.142 70 T CB -0.098 68.818 68.868 0.080 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.339 124.189 122.820 0.051 0.000 1.877 71 A HA -0.001 4.323 4.320 0.006 0.000 0.216 71 A C 2.231 179.784 177.584 -0.053 0.000 1.186 71 A CA 1.298 53.347 52.037 0.020 0.000 0.620 71 A CB -0.848 18.180 19.000 0.047 0.000 0.822 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 L N 0.231 121.396 121.223 -0.097 0.000 2.083 72 L HA -0.026 4.318 4.340 0.006 0.000 0.209 72 L C 2.350 178.940 176.870 -0.466 0.000 1.083 72 L CA 2.334 56.983 54.840 -0.317 0.000 0.752 72 L CB -1.041 40.826 42.059 -0.320 0.000 0.899 72 L HN 0.299 nan 8.230 nan 0.000 0.433 73 G N -1.068 107.530 108.800 -0.338 0.000 2.418 73 G HA2 -0.208 3.756 3.960 0.006 0.000 0.217 73 G HA3 -0.208 3.756 3.960 0.006 0.000 0.217 73 G C 1.520 176.201 174.900 -0.366 0.000 1.158 73 G CA 0.563 45.311 45.100 -0.587 0.000 0.771 73 G HN 0.593 nan 8.290 nan 0.000 0.545 74 G N 0.962 109.670 108.800 -0.154 0.000 2.418 74 G HA2 -0.161 3.803 3.960 0.006 0.000 0.217 74 G HA3 -0.161 3.803 3.960 0.006 0.000 0.217 74 G C 1.774 176.599 174.900 -0.125 0.000 1.158 74 G CA 0.805 45.844 45.100 -0.101 0.000 0.771 74 G HN 0.446 nan 8.290 nan 0.000 0.545 75 I N 0.325 120.812 120.570 -0.140 0.000 2.202 75 I HA -0.113 4.061 4.170 0.006 0.000 0.242 75 I C 2.691 178.747 176.117 -0.102 0.000 1.091 75 I CA 0.650 61.903 61.300 -0.078 0.000 1.368 75 I CB -0.187 37.763 38.000 -0.084 0.000 1.058 75 I HN 0.122 nan 8.210 nan 0.000 0.410 76 L N 0.448 121.514 121.223 -0.262 0.000 2.083 76 L HA -0.199 4.145 4.340 0.006 0.000 0.209 76 L C 2.450 179.154 176.870 -0.277 0.000 1.083 76 L CA 1.129 55.823 54.840 -0.242 0.000 0.752 76 L CB -0.626 41.150 42.059 -0.472 0.000 0.899 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 K N 0.049 120.281 120.400 -0.279 0.000 2.360 77 K HA -0.108 4.216 4.320 0.006 0.000 0.201 77 K C 1.750 178.205 176.600 -0.241 0.000 1.046 77 K CA 0.741 56.895 56.287 -0.222 0.000 0.945 77 K CB -0.096 32.312 32.500 -0.154 0.000 0.750 77 K HN 0.195 nan 8.250 nan 0.000 0.464 78 K N 1.004 121.266 120.400 -0.230 0.000 2.459 78 K HA 0.019 4.343 4.320 0.006 0.000 0.193 78 K C 0.005 176.379 176.600 -0.375 0.000 1.030 78 K CA 0.120 56.283 56.287 -0.206 0.000 1.026 78 K CB 0.093 32.554 32.500 -0.066 0.000 0.809 78 K HN 0.145 nan 8.250 nan 0.000 0.504 79 K N 0.139 120.084 120.400 -0.758 0.000 3.156 79 K HA -0.272 4.051 4.320 0.006 0.000 0.266 79 K C 0.713 176.679 176.600 -1.056 0.000 0.966 79 K CA 0.341 55.576 56.287 -1.753 0.000 0.719 79 K CB -1.872 29.685 32.500 -1.572 0.000 1.333 79 K HN 0.498 nan 8.250 nan 0.000 0.468 80 G N -0.223 108.243 108.800 -0.557 0.000 2.308 80 G HA2 -0.300 3.664 3.960 0.006 0.000 0.221 80 G HA3 -0.300 3.664 3.960 0.006 0.000 0.221 80 G C -0.056 174.376 174.900 -0.779 0.000 1.032 80 G CA 0.209 45.024 45.100 -0.475 0.000 0.623 80 G HN 0.547 nan 8.290 nan 0.000 0.506 81 H N 1.783 120.603 119.070 -0.416 0.000 2.966 81 H HA 0.452 5.012 4.556 0.007 0.000 0.217 81 H C 1.312 176.540 175.328 -0.167 0.000 1.906 81 H CA 0.643 56.531 56.048 -0.267 0.000 1.351 81 H CB -0.673 28.978 29.762 -0.185 0.000 1.722 81 H HN 0.797 nan 8.280 nan 0.000 0.562 82 H N -0.753 118.320 119.070 0.005 0.000 2.581 82 H HA 0.132 4.691 4.556 0.006 0.000 0.275 82 H C 1.231 176.566 175.328 0.013 0.000 1.126 82 H CA -0.035 56.017 56.048 0.007 0.000 1.097 82 H CB 0.601 30.371 29.762 0.013 0.000 1.626 82 H HN 0.363 nan 8.280 nan 0.000 0.565 83 E N 2.669 122.991 120.200 0.203 0.000 2.070 83 E HA -0.196 4.158 4.350 0.006 0.000 0.197 83 E C 2.324 178.979 176.600 0.092 0.000 1.004 83 E CA 2.126 58.612 56.400 0.143 0.000 0.805 83 E CB -0.253 29.491 29.700 0.073 0.000 0.744 83 E HN 0.528 nan 8.360 nan 0.000 0.451 84 A N 0.000 122.865 122.820 0.074 0.000 1.969 84 A HA -0.147 4.177 4.320 0.006 0.000 0.218 84 A C 2.000 179.614 177.584 0.051 0.000 1.169 84 A CA 1.746 53.814 52.037 0.051 0.000 0.635 84 A CB -0.505 18.518 19.000 0.039 0.000 0.810 84 A HN 0.294 nan 8.150 nan 0.000 0.445 85 E N -0.619 119.620 120.200 0.064 0.000 2.112 85 E HA 0.030 4.384 4.350 0.006 0.000 0.190 85 E C 1.874 178.497 176.600 0.038 0.000 0.979 85 E CA 0.685 57.116 56.400 0.052 0.000 0.814 85 E CB -0.212 29.521 29.700 0.055 0.000 0.762 85 E HN 0.583 nan 8.360 nan 0.000 0.460 86 L N 0.590 121.827 121.223 0.023 0.000 2.095 86 L HA -0.043 4.301 4.340 0.006 0.000 0.204 86 L C 2.228 179.081 176.870 -0.028 0.000 1.080 86 L CA 1.176 55.988 54.840 -0.047 0.000 0.759 86 L CB -0.061 41.895 42.059 -0.172 0.000 0.914 86 L HN -0.010 nan 8.230 nan 0.000 0.439 87 K N 0.239 120.644 120.400 0.008 0.000 2.001 87 K HA -0.188 4.136 4.320 0.006 0.000 0.214 87 K C -0.601 176.013 176.600 0.023 0.000 1.050 87 K CA 2.180 58.475 56.287 0.014 0.000 0.934 87 K CB -1.157 31.358 32.500 0.024 0.000 0.718 87 K HN 0.275 nan 8.250 nan 0.000 0.443 88 P HA -0.189 nan 4.420 nan 0.000 0.216 88 P C 1.591 178.937 177.300 0.075 0.000 1.150 88 P CA 1.409 64.535 63.100 0.044 0.000 0.837 88 P CB -0.062 31.666 31.700 0.047 0.000 0.786 89 L N -0.570 120.700 121.223 0.078 0.000 2.027 89 L HA -0.128 4.216 4.340 0.006 0.000 0.206 89 L C 2.825 179.770 176.870 0.123 0.000 1.074 89 L CA 1.604 56.514 54.840 0.117 0.000 0.745 89 L CB -1.110 40.968 42.059 0.031 0.000 0.898 89 L HN -0.046 nan 8.230 nan 0.000 0.433 90 A N -0.564 122.278 122.820 0.036 0.000 1.902 90 A HA -0.250 4.073 4.320 0.006 0.000 0.217 90 A C 2.179 179.876 177.584 0.188 0.000 1.181 90 A CA 1.548 53.648 52.037 0.105 0.000 0.623 90 A CB -0.448 18.566 19.000 0.023 0.000 0.818 90 A HN 0.493 nan 8.150 nan 0.000 0.443 91 Q N -0.032 119.815 119.800 0.078 0.000 2.079 91 Q HA -0.134 4.210 4.340 0.006 0.000 0.200 91 Q C 2.497 178.448 176.000 -0.080 0.000 0.974 91 Q CA 1.831 57.628 55.803 -0.009 0.000 0.840 91 Q CB -0.287 28.441 28.738 -0.016 0.000 0.898 91 Q HN 0.858 nan 8.270 nan 0.000 0.430 92 S N -0.106 115.581 115.700 -0.022 0.000 2.387 92 S HA -0.155 4.319 4.470 0.006 0.000 0.226 92 S C 1.527 175.929 174.600 -0.331 0.000 1.026 92 S CA 1.076 59.162 58.200 -0.189 0.000 0.972 92 S CB -0.389 62.757 63.200 -0.090 0.000 0.814 92 S HN 0.395 nan 8.310 nan 0.000 0.477 93 H N 1.608 120.628 119.070 -0.083 0.000 2.462 93 H HA 0.404 4.964 4.556 0.007 0.000 0.292 93 H C 2.318 177.469 175.328 -0.295 0.000 1.049 93 H CA 1.096 57.156 56.048 0.020 0.000 1.334 93 H CB -0.354 29.537 29.762 0.216 0.000 1.404 93 H HN 0.594 nan 8.280 nan 0.000 0.544 94 A N -0.524 122.023 122.820 -0.456 0.000 1.887 94 A HA -0.044 4.280 4.320 0.006 0.000 0.212 94 A C 2.260 179.172 177.584 -1.120 0.000 1.198 94 A CA 1.452 52.671 52.037 -1.363 0.000 0.628 94 A CB -0.458 17.788 19.000 -1.257 0.000 0.847 94 A HN 0.371 nan 8.150 nan 0.000 0.449 95 T N -0.624 113.574 114.554 -0.593 0.000 2.894 95 T HA 0.000 4.354 4.350 0.006 0.000 0.258 95 T C 1.988 176.477 174.700 -0.351 0.000 1.043 95 T CA 1.442 63.301 62.100 -0.401 0.000 1.141 95 T CB -0.002 68.713 68.868 -0.255 0.000 0.873 95 T HN 0.454 nan 8.240 nan 0.000 0.449 96 K N -0.108 120.036 120.400 -0.428 0.000 2.121 96 K HA -0.015 4.309 4.320 0.006 0.000 0.203 96 K C 2.096 178.464 176.600 -0.388 0.000 1.041 96 K CA 0.598 56.623 56.287 -0.438 0.000 0.969 96 K CB 0.099 32.239 32.500 -0.600 0.000 0.799 96 K HN 0.310 nan 8.250 nan 0.000 0.456 97 H N 1.292 120.201 119.070 -0.269 0.000 2.544 97 H HA 0.119 4.678 4.556 0.006 0.000 0.269 97 H C -0.021 175.187 175.328 -0.201 0.000 0.970 97 H CA 0.529 56.417 56.048 -0.267 0.000 1.219 97 H CB 0.387 29.911 29.762 -0.397 0.000 1.421 97 H HN 0.104 nan 8.280 nan 0.000 0.555 98 K N 0.516 120.790 120.400 -0.209 0.000 3.150 98 K HA -0.140 4.184 4.320 0.006 0.000 0.267 98 K C -0.507 176.166 176.600 0.122 0.000 1.028 98 K CA 0.260 56.468 56.287 -0.131 0.000 0.753 98 K CB -2.202 30.338 32.500 0.067 0.000 1.288 98 K HN 0.258 nan 8.250 nan 0.000 0.473 99 I N 2.476 123.092 120.570 0.076 0.000 2.291 99 I HA 0.144 4.318 4.170 0.006 0.000 0.292 99 I C -1.402 174.923 176.117 0.346 0.000 1.064 99 I CA -2.676 58.758 61.300 0.224 0.000 1.269 99 I CB 0.123 38.341 38.000 0.363 0.000 1.418 99 I HN -0.040 nan 8.210 nan 0.000 0.485 100 P HA 0.057 nan 4.420 nan 0.000 0.269 100 P C 1.167 178.514 177.300 0.078 0.000 1.215 100 P CA -0.295 62.809 63.100 0.006 0.000 0.780 100 P CB 1.545 32.999 31.700 -0.409 0.000 0.898 101 I N 1.822 122.501 120.570 0.182 0.000 2.530 101 I HA -0.261 3.913 4.170 0.006 0.000 0.257 101 I C 2.206 178.259 176.117 -0.106 0.000 1.179 101 I CA 1.769 63.068 61.300 -0.002 0.000 1.440 101 I CB -0.559 37.401 38.000 -0.066 0.000 1.087 101 I HN 0.279 nan 8.210 nan 0.000 0.440 102 K N -0.199 120.090 120.400 -0.184 0.000 2.097 102 K HA -0.207 4.117 4.320 0.006 0.000 0.206 102 K C 1.901 178.177 176.600 -0.540 0.000 1.049 102 K CA 1.717 57.782 56.287 -0.369 0.000 0.933 102 K CB -0.422 31.866 32.500 -0.353 0.000 0.717 102 K HN 0.331 nan 8.250 nan 0.000 0.442 103 Y N 0.559 120.623 120.300 -0.393 0.000 2.293 103 Y HA -0.049 4.503 4.550 0.005 0.000 0.291 103 Y C 1.817 177.703 175.900 -0.024 0.000 1.137 103 Y CA 0.614 58.608 58.100 -0.176 0.000 1.202 103 Y CB -0.494 38.043 38.460 0.128 0.000 0.990 103 Y HN 0.009 nan 8.280 nan 0.000 0.537 104 L N -0.375 120.927 121.223 0.130 0.000 2.217 104 L HA -0.145 4.199 4.340 0.006 0.000 0.211 104 L C 2.391 179.319 176.870 0.097 0.000 1.107 104 L CA 1.263 56.180 54.840 0.129 0.000 0.783 104 L CB -0.399 41.674 42.059 0.023 0.000 0.919 104 L HN 0.207 nan 8.230 nan 0.000 0.442 105 E N 0.531 120.720 120.200 -0.019 0.000 2.047 105 E HA -0.201 4.153 4.350 0.006 0.000 0.191 105 E C 2.232 178.921 176.600 0.149 0.000 0.987 105 E CA 1.164 57.570 56.400 0.011 0.000 0.799 105 E CB 0.029 29.668 29.700 -0.102 0.000 0.752 105 E HN 0.279 nan 8.360 nan 0.000 0.449 106 F N 1.242 121.200 119.950 0.014 0.000 2.095 106 F HA -0.175 4.353 4.527 0.003 0.000 0.298 106 F C 2.450 178.273 175.800 0.038 0.000 1.104 106 F CA 0.805 58.751 58.000 -0.090 0.000 1.232 106 F CB -0.912 37.846 39.000 -0.403 0.000 0.987 106 F HN 0.121 nan 8.300 nan 0.000 0.475 107 I N -0.848 119.893 120.570 0.285 0.000 2.394 107 I HA -0.273 3.900 4.170 0.006 0.000 0.251 107 I C 2.218 178.449 176.117 0.190 0.000 1.136 107 I CA 0.933 62.363 61.300 0.216 0.000 1.425 107 I CB -0.192 37.940 38.000 0.219 0.000 1.079 107 I HN 0.030 nan 8.210 nan 0.000 0.425 108 S N 0.603 116.422 115.700 0.198 0.000 2.355 108 S HA -0.189 4.285 4.470 0.006 0.000 0.222 108 S C 1.525 176.236 174.600 0.186 0.000 1.031 108 S CA 1.506 59.813 58.200 0.179 0.000 0.993 108 S CB -0.321 62.984 63.200 0.175 0.000 0.859 108 S HN 0.495 nan 8.310 nan 0.000 0.453 109 D N 1.716 122.239 120.400 0.204 0.000 2.178 109 D HA 0.037 4.681 4.640 0.006 0.000 0.202 109 D C 2.056 178.491 176.300 0.224 0.000 0.974 109 D CA 1.066 55.194 54.000 0.214 0.000 0.841 109 D CB -0.410 40.524 40.800 0.224 0.000 0.953 109 D HN 0.385 nan 8.370 nan 0.000 0.478 110 A N 0.579 123.519 122.820 0.200 0.000 1.930 110 A HA -0.106 4.217 4.320 0.006 0.000 0.217 110 A C 2.328 180.024 177.584 0.187 0.000 1.175 110 A CA 0.720 52.860 52.037 0.173 0.000 0.627 110 A CB -0.592 18.479 19.000 0.117 0.000 0.815 110 A HN 0.186 nan 8.150 nan 0.000 0.443 111 I N -0.050 120.618 120.570 0.164 0.000 2.252 111 I HA -0.211 3.963 4.170 0.006 0.000 0.245 111 I C 2.076 178.284 176.117 0.151 0.000 1.102 111 I CA 0.763 62.145 61.300 0.137 0.000 1.385 111 I CB -0.226 37.853 38.000 0.131 0.000 1.064 111 I HN 0.235 nan 8.210 nan 0.000 0.414 112 I N 0.332 121.035 120.570 0.220 0.000 2.252 112 I HA -0.301 3.873 4.170 0.006 0.000 0.245 112 I C 2.587 178.909 176.117 0.342 0.000 1.102 112 I CA 1.820 63.307 61.300 0.312 0.000 1.385 112 I CB -1.569 36.633 38.000 0.337 0.000 1.064 112 I HN 0.343 nan 8.210 nan 0.000 0.414 113 H N 0.995 120.195 119.070 0.217 0.000 2.321 113 H HA -0.104 4.455 4.556 0.005 0.000 0.300 113 H C 2.184 177.601 175.328 0.148 0.000 1.087 113 H CA 2.000 58.164 56.048 0.193 0.000 1.319 113 H CB -0.030 29.802 29.762 0.117 0.000 1.379 113 H HN 0.016 nan 8.280 nan 0.000 0.501 114 V N 0.656 120.650 119.914 0.134 0.000 2.407 114 V HA -0.242 3.882 4.120 0.006 0.000 0.248 114 V C 2.643 178.727 176.094 -0.018 0.000 1.055 114 V CA 1.777 64.096 62.300 0.031 0.000 1.049 114 V CB -0.612 31.248 31.823 0.061 0.000 0.662 114 V HN 0.408 nan 8.190 nan 0.000 0.455 115 L N -1.047 120.154 121.223 -0.035 0.000 2.046 115 L HA -0.181 4.163 4.340 0.006 0.000 0.208 115 L C 2.662 179.499 176.870 -0.056 0.000 1.077 115 L CA 1.514 56.254 54.840 -0.166 0.000 0.747 115 L CB -0.813 40.747 42.059 -0.832 0.000 0.896 115 L HN 0.397 nan 8.230 nan 0.000 0.432 116 H N -1.460 117.663 119.070 0.087 0.000 2.395 116 H HA -0.097 4.463 4.556 0.006 0.000 0.299 116 H C 2.589 177.893 175.328 -0.040 0.000 1.070 116 H CA 1.583 57.707 56.048 0.127 0.000 1.356 116 H CB 0.094 29.922 29.762 0.110 0.000 1.401 116 H HN 0.229 nan 8.280 nan 0.000 0.524 117 S N 0.315 115.986 115.700 -0.049 0.000 2.368 117 S HA -0.082 4.392 4.470 0.006 0.000 0.224 117 S C 1.894 176.399 174.600 -0.159 0.000 1.029 117 S CA 1.055 59.170 58.200 -0.142 0.000 0.988 117 S CB 0.148 63.209 63.200 -0.231 0.000 0.838 117 S HN 0.376 nan 8.310 nan 0.000 0.462 118 K N -0.453 119.805 120.400 -0.237 0.000 2.305 118 K HA 0.076 4.400 4.320 0.006 0.000 0.199 118 K C 0.103 176.256 176.600 -0.745 0.000 1.047 118 K CA 0.617 56.602 56.287 -0.503 0.000 0.976 118 K CB 0.071 32.170 32.500 -0.669 0.000 0.765 118 K HN 0.487 nan 8.250 nan 0.000 0.474 119 H N 0.553 119.600 119.070 -0.037 0.000 2.624 119 H HA 0.177 4.736 4.556 0.006 0.000 0.233 119 H C -2.624 172.742 175.328 0.062 0.000 1.376 119 H CA -1.959 54.086 56.048 -0.004 0.000 1.137 119 H CB 0.322 30.062 29.762 -0.038 0.000 1.867 119 H HN 0.058 nan 8.280 nan 0.000 0.547 120 P HA 0.008 nan 4.420 nan 0.000 0.263 120 P C 1.188 178.566 177.300 0.130 0.000 1.195 120 P CA 1.253 64.432 63.100 0.131 0.000 0.762 120 P CB 0.972 32.703 31.700 0.052 0.000 0.799 121 G N 2.956 111.853 108.800 0.162 0.000 2.184 121 G HA2 -0.262 3.702 3.960 0.006 0.000 0.264 121 G HA3 -0.262 3.702 3.960 0.006 0.000 0.264 121 G C 0.393 175.369 174.900 0.126 0.000 0.975 121 G CA 0.513 45.684 45.100 0.119 0.000 0.642 121 G HN 0.601 nan 8.290 nan 0.000 0.536 122 D N -1.239 119.264 120.400 0.172 0.000 2.650 122 D HA 0.404 5.048 4.640 0.006 0.000 0.265 122 D C -0.357 176.072 176.300 0.215 0.000 1.339 122 D CA -0.544 53.549 54.000 0.155 0.000 0.816 122 D CB -0.087 40.795 40.800 0.136 0.000 1.091 122 D HN 0.132 nan 8.370 nan 0.000 0.483 123 F N 0.675 120.634 119.950 0.014 0.000 2.769 123 F HA 0.563 5.096 4.527 0.010 0.000 0.358 123 F C 0.408 176.203 175.800 -0.008 0.000 1.285 123 F CA -1.150 56.803 58.000 -0.079 0.000 1.199 123 F CB 0.311 39.146 39.000 -0.275 0.000 1.558 123 F HN -0.068 nan 8.300 nan 0.000 0.583 124 G N 1.771 110.575 108.800 0.007 0.000 2.690 124 G HA2 0.311 4.275 3.960 0.006 0.000 0.239 124 G HA3 0.311 4.275 3.960 0.006 0.000 0.239 124 G C 0.958 175.740 174.900 -0.196 0.000 1.233 124 G CA 0.040 45.101 45.100 -0.064 0.000 0.847 124 G HN 0.854 nan 8.290 nan 0.000 0.588 125 A N 0.594 123.345 122.820 -0.116 0.000 1.908 125 A HA -0.144 4.180 4.320 0.006 0.000 0.218 125 A C 2.108 179.609 177.584 -0.138 0.000 1.181 125 A CA 2.389 54.351 52.037 -0.126 0.000 0.627 125 A CB -0.528 18.431 19.000 -0.067 0.000 0.818 125 A HN 0.745 nan 8.150 nan 0.000 0.445 126 D N 0.341 120.684 120.400 -0.095 0.000 2.144 126 D HA -0.002 4.642 4.640 0.006 0.000 0.200 126 D C 1.797 178.046 176.300 -0.085 0.000 0.978 126 D CA 1.534 55.490 54.000 -0.074 0.000 0.833 126 D CB -0.802 39.974 40.800 -0.040 0.000 0.961 126 D HN 0.397 nan 8.370 nan 0.000 0.470 127 A N 0.391 123.151 122.820 -0.101 0.000 1.898 127 A HA -0.230 4.094 4.320 0.006 0.000 0.216 127 A C 2.292 179.793 177.584 -0.139 0.000 1.181 127 A CA 1.824 53.844 52.037 -0.028 0.000 0.620 127 A CB -0.915 18.153 19.000 0.114 0.000 0.819 127 A HN 0.344 nan 8.150 nan 0.000 0.442 128 Q N -0.604 118.845 119.800 -0.585 0.000 2.084 128 Q HA -0.106 4.238 4.340 0.006 0.000 0.202 128 Q C 2.054 177.961 176.000 -0.155 0.000 0.978 128 Q CA 1.545 56.999 55.803 -0.581 0.000 0.844 128 Q CB -0.491 27.865 28.738 -0.637 0.000 0.898 128 Q HN 0.587 nan 8.270 nan 0.000 0.426 129 G N 0.379 109.098 108.800 -0.135 0.000 2.421 129 G HA2 -0.269 3.695 3.960 0.006 0.000 0.216 129 G HA3 -0.269 3.695 3.960 0.006 0.000 0.216 129 G C 1.446 176.305 174.900 -0.068 0.000 1.171 129 G CA 0.959 46.012 45.100 -0.078 0.000 0.775 129 G HN 0.496 nan 8.290 nan 0.000 0.543 130 A N 0.149 122.927 122.820 -0.070 0.000 1.873 130 A HA 0.025 4.349 4.320 0.006 0.000 0.215 130 A C 2.332 179.870 177.584 -0.075 0.000 1.186 130 A CA 2.275 54.252 52.037 -0.100 0.000 0.616 130 A CB -0.383 18.570 19.000 -0.079 0.000 0.823 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.073 119.696 119.600 0.039 0.000 2.159 131 M HA -0.084 4.400 4.480 0.006 0.000 0.263 131 M C 1.953 178.295 176.300 0.070 0.000 1.063 131 M CA 2.331 57.693 55.300 0.103 0.000 1.110 131 M CB -1.062 31.706 32.600 0.281 0.000 1.374 131 M HN 0.369 nan 8.290 nan 0.000 0.411 132 T N 0.432 115.021 114.554 0.058 0.000 2.708 132 T HA -0.146 4.208 4.350 0.006 0.000 0.266 132 T C 1.873 176.580 174.700 0.012 0.000 1.037 132 T CA 1.546 63.677 62.100 0.052 0.000 1.146 132 T CB -0.170 68.721 68.868 0.038 0.000 0.865 132 T HN 0.408 nan 8.240 nan 0.000 0.435 133 K N 0.901 121.273 120.400 -0.047 0.000 2.032 133 K HA -0.074 4.250 4.320 0.006 0.000 0.209 133 K C 2.651 179.196 176.600 -0.092 0.000 1.048 133 K CA 1.349 57.583 56.287 -0.090 0.000 0.927 133 K CB -0.366 32.028 32.500 -0.176 0.000 0.712 133 K HN 0.299 nan 8.250 nan 0.000 0.441 134 A N 1.258 123.994 122.820 -0.140 0.000 1.933 134 A HA -0.141 4.183 4.320 0.006 0.000 0.218 134 A C 2.096 179.733 177.584 0.087 0.000 1.175 134 A CA 1.301 53.294 52.037 -0.074 0.000 0.628 134 A CB -0.547 18.409 19.000 -0.073 0.000 0.814 134 A HN 0.194 nan 8.150 nan 0.000 0.444 135 L N -1.017 120.252 121.223 0.077 0.000 2.217 135 L HA -0.129 4.215 4.340 0.006 0.000 0.211 135 L C 2.472 179.453 176.870 0.185 0.000 1.107 135 L CA 1.168 56.093 54.840 0.141 0.000 0.783 135 L CB -0.412 41.717 42.059 0.117 0.000 0.919 135 L HN 0.463 nan 8.230 nan 0.000 0.442 136 E N -0.091 120.174 120.200 0.108 0.000 2.107 136 E HA -0.211 4.143 4.350 0.006 0.000 0.191 136 E C 2.045 178.694 176.600 0.082 0.000 0.982 136 E CA 0.703 57.149 56.400 0.077 0.000 0.809 136 E CB -0.018 29.705 29.700 0.038 0.000 0.756 136 E HN 0.226 nan 8.360 nan 0.000 0.459 137 L N 0.735 122.026 121.223 0.113 0.000 2.017 137 L HA -0.156 4.188 4.340 0.006 0.000 0.208 137 L C 2.085 179.071 176.870 0.193 0.000 1.073 137 L CA 1.605 56.537 54.840 0.154 0.000 0.745 137 L CB -0.634 41.554 42.059 0.215 0.000 0.894 137 L HN 0.096 nan 8.230 nan 0.000 0.432 138 F N 0.453 120.434 119.950 0.051 0.000 2.095 138 F HA -0.230 4.300 4.527 0.004 0.000 0.298 138 F C 2.742 178.481 175.800 -0.100 0.000 1.104 138 F CA 2.161 60.121 58.000 -0.066 0.000 1.232 138 F CB -0.411 38.546 39.000 -0.071 0.000 0.987 138 F HN 0.086 nan 8.300 nan 0.000 0.475 139 R N 0.207 120.639 120.500 -0.114 0.000 2.081 139 R HA -0.206 4.138 4.340 0.006 0.000 0.235 139 R C 2.161 178.310 176.300 -0.252 0.000 1.131 139 R CA 1.810 57.755 56.100 -0.258 0.000 0.960 139 R CB -0.606 29.671 30.300 -0.038 0.000 0.856 139 R HN 0.369 nan 8.270 nan 0.000 0.436 140 N N 0.333 118.960 118.700 -0.122 0.000 2.188 140 N HA -0.134 4.610 4.740 0.006 0.000 0.184 140 N C 0.930 176.373 175.510 -0.111 0.000 1.018 140 N CA 1.626 54.620 53.050 -0.094 0.000 0.858 140 N CB -0.035 38.435 38.487 -0.029 0.000 0.989 140 N HN 0.204 nan 8.380 nan 0.000 0.426 141 D N -0.270 120.064 120.400 -0.109 0.000 2.224 141 D HA -0.015 4.629 4.640 0.006 0.000 0.205 141 D C 1.820 178.005 176.300 -0.191 0.000 0.965 141 D CA 0.526 54.476 54.000 -0.084 0.000 0.852 141 D CB 0.002 40.828 40.800 0.042 0.000 0.947 141 D HN 0.404 nan 8.370 nan 0.000 0.494 142 I N 0.877 121.225 120.570 -0.369 0.000 2.286 142 I HA -0.180 3.994 4.170 0.006 0.000 0.245 142 I C 2.404 178.250 176.117 -0.452 0.000 1.104 142 I CA 0.673 61.687 61.300 -0.476 0.000 1.397 142 I CB -0.135 37.417 38.000 -0.747 0.000 1.072 142 I HN -0.087 nan 8.210 nan 0.000 0.417 143 A N 0.930 123.517 122.820 -0.388 0.000 1.948 143 A HA -0.239 4.085 4.320 0.006 0.000 0.220 143 A C 2.528 180.077 177.584 -0.060 0.000 1.177 143 A CA 2.028 53.921 52.037 -0.239 0.000 0.636 143 A CB -0.805 18.101 19.000 -0.157 0.000 0.815 143 A HN 0.447 nan 8.150 nan 0.000 0.449 144 A N -0.418 122.366 122.820 -0.060 0.000 1.902 144 A HA -0.144 4.180 4.320 0.006 0.000 0.217 144 A C 2.057 179.665 177.584 0.041 0.000 1.181 144 A CA 1.791 53.826 52.037 -0.004 0.000 0.623 144 A CB -0.325 18.668 19.000 -0.012 0.000 0.818 144 A HN 0.357 nan 8.150 nan 0.000 0.443 145 K N -1.035 119.389 120.400 0.041 0.000 2.148 145 K HA -0.081 4.243 4.320 0.006 0.000 0.204 145 K C 1.734 178.473 176.600 0.232 0.000 1.050 145 K CA 1.041 57.389 56.287 0.102 0.000 0.942 145 K CB -0.570 31.978 32.500 0.081 0.000 0.724 145 K HN 0.609 nan 8.250 nan 0.000 0.446 146 Y N 1.576 121.884 120.300 0.014 0.000 2.200 146 Y HA -0.103 4.452 4.550 0.007 0.000 0.290 146 Y C 2.457 178.398 175.900 0.068 0.000 1.137 146 Y CA 0.773 58.922 58.100 0.081 0.000 1.163 146 Y CB -0.453 38.076 38.460 0.115 0.000 0.988 146 Y HN 0.055 nan 8.280 nan 0.000 0.518 147 K N 0.569 121.084 120.400 0.191 0.000 2.097 147 K HA -0.222 4.102 4.320 0.006 0.000 0.205 147 K C 2.118 178.760 176.600 0.069 0.000 1.050 147 K CA 1.569 57.913 56.287 0.096 0.000 0.938 147 K CB -0.124 32.411 32.500 0.058 0.000 0.718 147 K HN 0.345 nan 8.250 nan 0.000 0.442 148 E N 0.532 120.775 120.200 0.072 0.000 2.058 148 E HA -0.203 4.151 4.350 0.006 0.000 0.194 148 E C 1.736 178.361 176.600 0.041 0.000 0.997 148 E CA 1.379 57.808 56.400 0.047 0.000 0.801 148 E CB -0.034 29.693 29.700 0.046 0.000 0.746 148 E HN 0.358 nan 8.360 nan 0.000 0.450 149 L N -0.683 120.572 121.223 0.054 0.000 2.492 149 L HA 0.155 4.499 4.340 0.006 0.000 0.223 149 L C 1.511 178.407 176.870 0.043 0.000 1.132 149 L CA 0.400 55.259 54.840 0.033 0.000 0.850 149 L CB 0.030 42.093 42.059 0.006 0.000 0.966 149 L HN 0.426 nan 8.230 nan 0.000 0.454 150 G N 0.407 109.238 108.800 0.052 0.000 2.160 150 G HA2 -0.350 3.614 3.960 0.006 0.000 0.251 150 G HA3 -0.350 3.614 3.960 0.006 0.000 0.251 150 G C 0.091 175.006 174.900 0.025 0.000 1.008 150 G CA -0.083 45.034 45.100 0.028 0.000 0.724 150 G HN 0.235 nan 8.290 nan 0.000 0.514 151 F N 1.391 121.269 119.950 -0.120 0.000 2.412 151 F HA 0.668 5.199 4.527 0.006 0.000 0.348 151 F C 0.431 176.139 175.800 -0.153 0.000 1.102 151 F CA -0.463 57.414 58.000 -0.206 0.000 1.196 151 F CB 0.954 39.694 39.000 -0.435 0.000 1.144 151 F HN 0.176 nan 8.300 nan 0.000 0.541 152 Q N 0.000 119.111 119.800 -1.149 0.000 2.315 152 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 152 Q CA 0.000 55.291 55.803 -0.854 0.000 1.022 152 Q CB 0.000 28.487 28.738 -0.418 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481