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 2in8_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVGGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAILWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRYSVIR EVLPTRRART FGLEVEELHT LVAEGVVVHN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.982 174.990 -0.014 0.000 1.270 1 C CA 0.000 59.143 59.018 0.209 0.000 1.963 1 C CB 0.000 27.812 27.740 0.120 0.000 2.134 2 L N 2.263 123.485 121.223 -0.001 0.000 2.317 2 L HA 0.724 5.282 4.340 0.364 0.000 0.281 2 L C 0.804 177.789 176.870 0.192 0.000 1.024 2 L CA -0.146 54.699 54.840 0.009 0.000 0.810 2 L CB 1.258 43.316 42.059 -0.003 0.000 1.240 2 L HN 0.930 nan 8.230 nan 0.000 0.427 3 A N 2.304 125.241 122.820 0.194 0.000 2.448 3 A HA 0.095 4.633 4.320 0.364 0.000 0.239 3 A C 0.241 178.001 177.584 0.293 0.000 1.080 3 A CA -0.165 52.006 52.037 0.223 0.000 0.779 3 A CB 0.175 19.287 19.000 0.187 0.000 1.026 3 A HN 0.799 nan 8.150 nan 0.000 0.499 4 E N -0.293 120.103 120.200 0.326 0.000 2.413 4 E HA 0.328 4.897 4.350 0.364 0.000 0.263 4 E C 1.203 177.868 176.600 0.108 0.000 1.015 4 E CA 1.017 57.602 56.400 0.309 0.000 0.916 4 E CB 0.086 29.970 29.700 0.306 0.000 0.947 4 E HN 1.407 nan 8.360 nan 0.000 0.440 5 G N 3.153 111.977 108.800 0.040 0.000 2.213 5 G HA2 -0.249 3.929 3.960 0.364 0.000 0.236 5 G HA3 -0.249 3.929 3.960 0.364 0.000 0.236 5 G C 0.316 175.259 174.900 0.071 0.000 0.991 5 G CA 0.207 45.329 45.100 0.037 0.000 0.629 5 G HN 0.614 nan 8.290 nan 0.000 0.517 6 T N 2.298 116.909 114.554 0.095 0.000 2.829 6 T HA 0.409 4.977 4.350 0.364 0.000 0.293 6 T C 0.741 175.491 174.700 0.084 0.000 0.970 6 T CA 0.258 62.427 62.100 0.114 0.000 1.168 6 T CB 0.653 69.594 68.868 0.122 0.000 0.911 6 T HN 0.418 nan 8.240 nan 0.000 0.535 7 R N 2.858 123.415 120.500 0.094 0.000 2.297 7 R HA 0.509 5.067 4.340 0.364 0.000 0.308 7 R C -0.301 176.073 176.300 0.123 0.000 1.029 7 R CA -0.378 55.780 56.100 0.097 0.000 0.929 7 R CB 0.714 31.066 30.300 0.088 0.000 1.046 7 R HN 0.576 nan 8.270 nan 0.000 0.461 8 I N 3.565 124.224 120.570 0.149 0.000 2.389 8 I HA 0.212 4.600 4.170 0.364 0.000 0.288 8 I C -0.638 175.625 176.117 0.244 0.000 0.999 8 I CA -0.766 60.640 61.300 0.176 0.000 1.129 8 I CB 1.279 39.360 38.000 0.134 0.000 1.288 8 I HN 0.436 nan 8.210 nan 0.000 0.444 9 F N 6.337 126.344 119.950 0.095 0.000 2.438 9 F HA 0.269 5.014 4.527 0.363 0.000 0.356 9 F C 0.266 176.136 175.800 0.118 0.000 1.099 9 F CA -0.336 57.720 58.000 0.093 0.000 1.185 9 F CB 0.569 39.601 39.000 0.054 0.000 1.115 9 F HN 0.396 nan 8.300 nan 0.000 0.526 10 D N 8.932 128.971 120.400 -0.601 0.000 2.396 10 D HA 0.228 5.087 4.640 0.364 0.000 0.225 10 D C -1.824 173.912 176.300 -0.940 0.000 1.121 10 D CA -2.409 51.313 54.000 -0.464 0.000 0.853 10 D CB 1.776 42.511 40.800 -0.107 0.000 1.043 10 D HN 0.305 nan 8.370 nan 0.000 0.500 11 P HA -0.109 nan 4.420 nan 0.000 0.223 11 P C 1.375 178.557 177.300 -0.196 0.000 1.151 11 P CA 0.337 63.228 63.100 -0.347 0.000 0.787 11 P CB 0.714 32.417 31.700 0.005 0.000 0.788 12 V N 0.888 120.681 119.914 -0.201 0.000 2.346 12 V HA -0.122 4.217 4.120 0.364 0.000 0.244 12 V C 2.837 178.855 176.094 -0.127 0.000 1.037 12 V CA 2.646 64.838 62.300 -0.180 0.000 1.029 12 V CB -1.775 29.862 31.823 -0.311 0.000 0.663 12 V HN 0.292 nan 8.190 nan 0.000 0.454 13 T N -2.955 111.526 114.554 -0.121 0.000 3.051 13 T HA 0.271 4.840 4.350 0.364 0.000 0.255 13 T C 1.620 176.274 174.700 -0.077 0.000 1.085 13 T CA 1.038 63.097 62.100 -0.067 0.000 1.109 13 T CB 0.607 69.468 68.868 -0.013 0.000 0.921 13 T HN 0.992 nan 8.240 nan 0.000 0.488 14 G N 1.106 109.792 108.800 -0.189 0.000 2.159 14 G HA2 -0.228 3.951 3.960 0.364 0.000 0.256 14 G HA3 -0.228 3.951 3.960 0.364 0.000 0.256 14 G C 0.148 175.038 174.900 -0.017 0.000 0.977 14 G CA 0.275 45.325 45.100 -0.084 0.000 0.652 14 G HN 0.757 nan 8.290 nan 0.000 0.531 15 T N 1.309 115.791 114.554 -0.120 0.000 2.882 15 T HA 0.572 5.141 4.350 0.364 0.000 0.287 15 T C 0.231 174.859 174.700 -0.121 0.000 0.992 15 T CA 0.336 62.368 62.100 -0.115 0.000 1.076 15 T CB 1.709 70.463 68.868 -0.190 0.000 0.961 15 T HN 0.152 nan 8.240 nan 0.000 0.490 16 T N 3.399 117.897 114.554 -0.093 0.000 2.758 16 T HA 0.409 4.977 4.350 0.364 0.000 0.285 16 T C -0.576 174.033 174.700 -0.152 0.000 0.981 16 T CA -0.549 61.566 62.100 0.025 0.000 0.965 16 T CB 0.246 69.196 68.868 0.136 0.000 0.927 16 T HN 0.531 nan 8.240 nan 0.000 0.448 17 H N 1.052 120.145 119.070 0.038 0.000 2.573 17 H HA 0.532 5.310 4.556 0.371 0.000 0.351 17 H C 0.266 175.596 175.328 0.004 0.000 1.163 17 H CA -0.857 55.198 56.048 0.011 0.000 1.205 17 H CB 1.021 30.783 29.762 -0.000 0.000 1.605 17 H HN 0.289 nan 8.280 nan 0.000 0.525 18 R N 1.626 122.184 120.500 0.097 0.000 2.308 18 R HA 0.147 4.705 4.340 0.364 0.000 0.305 18 R C 1.142 177.418 176.300 -0.040 0.000 1.053 18 R CA -0.305 55.805 56.100 0.016 0.000 0.957 18 R CB 1.201 31.487 30.300 -0.023 0.000 1.022 18 R HN 0.685 nan 8.270 nan 0.000 0.461 19 I N 2.954 123.474 120.570 -0.083 0.000 2.335 19 I HA -0.301 4.088 4.170 0.364 0.000 0.251 19 I C 2.230 178.056 176.117 -0.484 0.000 1.129 19 I CA 1.613 62.812 61.300 -0.169 0.000 1.402 19 I CB 0.065 38.017 38.000 -0.081 0.000 1.069 19 I HN 0.694 nan 8.210 nan 0.000 0.424 20 E N 0.135 119.887 120.200 -0.747 0.000 2.268 20 E HA -0.236 4.333 4.350 0.364 0.000 0.195 20 E C 1.052 177.410 176.600 -0.403 0.000 0.995 20 E CA 1.155 56.916 56.400 -1.064 0.000 0.836 20 E CB -0.408 28.828 29.700 -0.774 0.000 0.763 20 E HN 0.544 nan 8.360 nan 0.000 0.491 21 D N 1.052 121.317 120.400 -0.225 0.000 2.213 21 D HA -0.018 4.841 4.640 0.364 0.000 0.205 21 D C 2.217 178.457 176.300 -0.101 0.000 0.961 21 D CA 0.640 54.574 54.000 -0.110 0.000 0.853 21 D CB 0.097 40.873 40.800 -0.040 0.000 0.967 21 D HN 0.075 nan 8.370 nan 0.000 0.496 22 V N 1.011 120.873 119.914 -0.087 0.000 2.343 22 V HA -0.189 4.150 4.120 0.364 0.000 0.247 22 V C 2.599 178.665 176.094 -0.046 0.000 1.051 22 V CA 1.094 63.363 62.300 -0.051 0.000 1.036 22 V CB -0.340 31.490 31.823 0.012 0.000 0.654 22 V HN 0.046 nan 8.190 nan 0.000 0.451 23 V N 0.714 120.623 119.914 -0.008 0.000 2.302 23 V HA -0.059 4.279 4.120 0.364 0.000 0.243 23 V C 2.676 178.729 176.094 -0.068 0.000 1.036 23 V CA 1.957 64.304 62.300 0.078 0.000 1.020 23 V CB -1.369 30.607 31.823 0.256 0.000 0.657 23 V HN 0.576 nan 8.190 nan 0.000 0.453 24 G N 0.022 108.787 108.800 -0.058 0.000 2.450 24 G HA2 -0.131 4.047 3.960 0.364 0.000 0.220 24 G HA3 -0.131 4.047 3.960 0.364 0.000 0.220 24 G C 1.358 176.172 174.900 -0.143 0.000 1.130 24 G CA 1.014 46.080 45.100 -0.058 0.000 0.760 24 G HN 0.630 nan 8.290 nan 0.000 0.557 25 G N -0.983 107.693 108.800 -0.207 0.000 3.159 25 G HA2 0.275 4.454 3.960 0.364 0.000 0.232 25 G HA3 0.275 4.454 3.960 0.364 0.000 0.232 25 G C 0.720 175.350 174.900 -0.451 0.000 1.116 25 G CA -0.327 44.623 45.100 -0.251 0.000 0.767 25 G HN 0.346 nan 8.290 nan 0.000 0.547 26 R N 0.269 120.323 120.500 -0.744 0.000 3.251 26 R HA -0.148 4.410 4.340 0.364 0.000 0.249 26 R C -0.454 175.154 176.300 -1.153 0.000 0.949 26 R CA 0.657 55.760 56.100 -1.661 0.000 0.645 26 R CB -1.412 28.027 30.300 -1.435 0.000 1.065 26 R HN 0.416 nan 8.270 nan 0.000 0.452 27 K N 1.837 121.905 120.400 -0.553 0.000 2.349 27 K HA 0.126 4.664 4.320 0.364 0.000 0.288 27 K C -1.657 175.031 176.600 0.147 0.000 1.058 27 K CA -1.409 54.774 56.287 -0.173 0.000 0.953 27 K CB 0.776 33.188 32.500 -0.148 0.000 0.997 27 K HN 0.032 nan 8.250 nan 0.000 0.477 28 P HA 0.036 nan 4.420 nan 0.000 0.218 28 P C -0.054 177.255 177.300 0.015 0.000 1.793 28 P CA -0.163 63.062 63.100 0.209 0.000 0.941 28 P CB -0.576 31.215 31.700 0.151 0.000 1.919 29 I N -1.678 118.872 120.570 -0.033 0.000 3.138 29 I HA 0.322 4.711 4.170 0.364 0.000 0.288 29 I C -0.007 176.023 176.117 -0.144 0.000 1.148 29 I CA -0.484 60.754 61.300 -0.102 0.000 1.315 29 I CB 0.236 38.067 38.000 -0.282 0.000 1.426 29 I HN 0.000 nan 8.210 nan 0.000 0.615 30 H N 1.162 120.182 119.070 -0.084 0.000 2.567 30 H HA 0.746 5.524 4.556 0.370 0.000 0.345 30 H C -0.271 175.011 175.328 -0.077 0.000 1.169 30 H CA -0.272 55.733 56.048 -0.072 0.000 1.227 30 H CB 1.902 31.626 29.762 -0.064 0.000 1.607 30 H HN 0.631 nan 8.280 nan 0.000 0.534 31 V N -0.843 119.108 119.914 0.061 0.000 3.158 31 V HA 0.593 4.931 4.120 0.364 0.000 0.311 31 V C -0.806 175.342 176.094 0.089 0.000 1.181 31 V CA -1.024 61.307 62.300 0.050 0.000 1.054 31 V CB 1.876 33.719 31.823 0.034 0.000 1.085 31 V HN 0.453 nan 8.190 nan 0.000 0.446 32 V N 1.983 121.974 119.914 0.128 0.000 2.406 32 V HA 0.774 5.113 4.120 0.364 0.000 0.272 32 V C 0.651 176.823 176.094 0.131 0.000 1.043 32 V CA 0.525 62.914 62.300 0.148 0.000 0.915 32 V CB 0.634 32.576 31.823 0.198 0.000 0.988 32 V HN 1.360 nan 8.190 nan 0.000 0.466 33 A N 4.608 127.508 122.820 0.133 0.000 2.340 33 A HA 0.943 5.481 4.320 0.364 0.000 0.331 33 A C -0.048 177.651 177.584 0.192 0.000 1.140 33 A CA -0.442 51.679 52.037 0.140 0.000 0.801 33 A CB 1.528 20.585 19.000 0.095 0.000 1.234 33 A HN 1.151 nan 8.150 nan 0.000 0.469 34 A N 0.913 123.866 122.820 0.223 0.000 2.304 34 A HA 0.756 5.295 4.320 0.364 0.000 0.323 34 A C 0.564 178.325 177.584 0.295 0.000 1.195 34 A CA 0.134 52.326 52.037 0.259 0.000 0.826 34 A CB 0.564 19.736 19.000 0.287 0.000 1.184 34 A HN 1.994 nan 8.150 nan 0.000 0.496 35 A N 1.699 124.707 122.820 0.313 0.000 2.599 35 A HA 0.480 5.018 4.320 0.364 0.000 0.257 35 A C 1.550 179.288 177.584 0.258 0.000 1.641 35 A CA 0.507 52.699 52.037 0.257 0.000 0.842 35 A CB 0.079 19.256 19.000 0.295 0.000 1.599 35 A HN 0.899 nan 8.150 nan 0.000 0.585 36 K N -0.370 120.153 120.400 0.204 0.000 2.029 36 K HA -0.099 4.440 4.320 0.364 0.000 0.205 36 K C 0.875 177.588 176.600 0.189 0.000 1.042 36 K CA 1.254 57.666 56.287 0.209 0.000 0.949 36 K CB -0.358 32.228 32.500 0.143 0.000 0.740 36 K HN 0.787 nan 8.250 nan 0.000 0.442 37 D N 0.057 120.548 120.400 0.151 0.000 2.389 37 D HA -0.053 4.805 4.640 0.364 0.000 0.250 37 D C 0.754 177.125 176.300 0.118 0.000 1.136 37 D CA 1.034 55.107 54.000 0.122 0.000 0.945 37 D CB -0.493 40.370 40.800 0.104 0.000 0.890 37 D HN 0.576 nan 8.370 nan 0.000 0.525 38 G N 0.644 109.529 108.800 0.142 0.000 2.160 38 G HA2 -0.277 3.901 3.960 0.364 0.000 0.251 38 G HA3 -0.277 3.901 3.960 0.364 0.000 0.251 38 G C 0.379 175.325 174.900 0.077 0.000 1.008 38 G CA 0.663 45.832 45.100 0.115 0.000 0.724 38 G HN 0.771 nan 8.290 nan 0.000 0.514 39 T N -1.381 113.224 114.554 0.084 0.000 2.929 39 T HA 0.753 5.322 4.350 0.364 0.000 0.284 39 T C 0.242 174.866 174.700 -0.126 0.000 1.014 39 T CA -1.005 61.076 62.100 -0.032 0.000 1.051 39 T CB 2.431 71.269 68.868 -0.049 0.000 1.028 39 T HN 0.445 nan 8.240 nan 0.000 0.485 40 L N 2.503 123.569 121.223 -0.261 0.000 2.325 40 L HA 0.609 5.167 4.340 0.364 0.000 0.279 40 L C -0.305 176.281 176.870 -0.474 0.000 1.054 40 L CA -0.897 53.818 54.840 -0.209 0.000 0.804 40 L CB 0.894 42.907 42.059 -0.078 0.000 1.200 40 L HN 0.818 nan 8.230 nan 0.000 0.436 41 H N 0.402 119.510 119.070 0.062 0.000 2.980 41 H HA 0.617 5.390 4.556 0.362 0.000 0.367 41 H C -0.657 174.707 175.328 0.059 0.000 1.206 41 H CA -0.723 55.356 56.048 0.053 0.000 1.126 41 H CB 1.678 31.466 29.762 0.043 0.000 1.838 41 H HN 0.677 nan 8.280 nan 0.000 0.552 42 A N 2.140 125.071 122.820 0.185 0.000 2.320 42 A HA 0.680 5.219 4.320 0.364 0.000 0.287 42 A C -0.285 177.401 177.584 0.170 0.000 1.181 42 A CA -0.534 51.590 52.037 0.145 0.000 0.831 42 A CB 0.170 19.217 19.000 0.079 0.000 1.102 42 A HN 0.477 nan 8.150 nan 0.000 0.513 43 R N 2.435 123.025 120.500 0.150 0.000 2.673 43 R HA 0.533 5.092 4.340 0.364 0.000 0.281 43 R C -3.179 173.076 176.300 -0.074 0.000 0.991 43 R CA -1.989 54.146 56.100 0.058 0.000 0.896 43 R CB 2.383 32.667 30.300 -0.026 0.000 1.201 43 R HN 0.560 nan 8.270 nan 0.000 0.457 44 P HA 0.186 nan 4.420 nan 0.000 0.281 44 P C -0.303 176.777 177.300 -0.366 0.000 1.249 44 P CA -0.429 62.327 63.100 -0.574 0.000 0.810 44 P CB 1.125 32.452 31.700 -0.622 0.000 1.008 45 V N 3.662 123.365 119.914 -0.353 0.000 2.432 45 V HA 0.050 4.388 4.120 0.364 0.000 0.271 45 V C 1.649 177.431 176.094 -0.520 0.000 1.046 45 V CA 0.078 62.147 62.300 -0.385 0.000 0.945 45 V CB 1.015 32.657 31.823 -0.300 0.000 0.992 45 V HN 0.509 nan 8.190 nan 0.000 0.471 46 V N 1.492 121.028 119.914 -0.631 0.000 3.621 46 V HA 0.415 4.753 4.120 0.364 0.000 0.263 46 V C 0.595 176.047 176.094 -1.069 0.000 1.272 46 V CA 0.303 62.214 62.300 -0.650 0.000 1.080 46 V CB 0.462 32.082 31.823 -0.339 0.000 0.816 46 V HN 0.650 nan 8.190 nan 0.000 0.451 47 S N -0.256 114.676 115.700 -1.281 0.000 2.564 47 S HA 0.730 5.419 4.470 0.364 0.000 0.274 47 S C -1.709 172.062 174.600 -1.382 0.000 1.124 47 S CA -0.559 56.915 58.200 -1.209 0.000 0.869 47 S CB 1.868 64.686 63.200 -0.636 0.000 1.105 47 S HN 0.493 nan 8.310 nan 0.000 0.472 48 W N 1.661 122.576 121.300 -0.642 0.000 2.839 48 W HA 0.546 5.321 4.660 0.193 0.000 0.334 48 W C -1.921 174.229 176.519 -0.616 0.000 1.064 48 W CA -0.731 56.348 57.345 -0.444 0.000 1.236 48 W CB 1.115 30.451 29.460 -0.207 0.000 1.405 48 W HN 0.510 nan 8.180 nan 0.000 0.478 49 F N 1.654 121.766 119.950 0.270 0.000 2.518 49 F HA 0.160 4.890 4.527 0.338 0.000 0.323 49 F C 0.289 176.216 175.800 0.211 0.000 1.129 49 F CA -0.803 57.315 58.000 0.196 0.000 0.920 49 F CB 1.509 40.580 39.000 0.118 0.000 1.160 49 F HN 0.068 nan 8.300 nan 0.000 0.440 50 D N 3.239 123.823 120.400 0.307 0.000 2.347 50 D HA 0.090 4.948 4.640 0.364 0.000 0.235 50 D C 0.257 176.553 176.300 -0.006 0.000 1.149 50 D CA -0.052 54.014 54.000 0.110 0.000 0.850 50 D CB 1.216 42.080 40.800 0.108 0.000 1.061 50 D HN 0.521 nan 8.370 nan 0.000 0.487 51 Q N 2.581 122.289 119.800 -0.153 0.000 2.365 51 Q HA 0.218 4.777 4.340 0.364 0.000 0.203 51 Q C 1.145 177.063 176.000 -0.136 0.000 0.929 51 Q CA 0.078 55.820 55.803 -0.101 0.000 0.948 51 Q CB 0.319 29.017 28.738 -0.067 0.000 1.043 51 Q HN 0.808 nan 8.270 nan 0.000 0.505 52 G N 0.822 109.503 108.800 -0.197 0.000 2.750 52 G HA2 -0.243 3.936 3.960 0.364 0.000 0.228 52 G HA3 -0.243 3.936 3.960 0.364 0.000 0.228 52 G C -0.379 174.433 174.900 -0.147 0.000 1.367 52 G CA -0.248 44.768 45.100 -0.141 0.000 0.871 52 G HN 0.198 nan 8.290 nan 0.000 0.560 53 T N 1.686 116.188 114.554 -0.087 0.000 2.817 53 T HA 0.672 5.241 4.350 0.364 0.000 0.293 53 T C 0.674 175.350 174.700 -0.039 0.000 0.964 53 T CA 0.274 62.336 62.100 -0.063 0.000 1.085 53 T CB 0.877 69.721 68.868 -0.041 0.000 0.921 53 T HN 0.730 nan 8.240 nan 0.000 0.502 54 R N 1.146 121.630 120.500 -0.026 0.000 2.766 54 R HA 0.345 4.904 4.340 0.364 0.000 0.270 54 R C -1.603 174.708 176.300 0.018 0.000 1.035 54 R CA -1.146 54.953 56.100 -0.002 0.000 0.911 54 R CB 1.037 31.339 30.300 0.003 0.000 1.243 54 R HN 0.444 nan 8.270 nan 0.000 0.460 55 D N 2.016 122.436 120.400 0.035 0.000 2.348 55 D HA 0.245 5.104 4.640 0.364 0.000 0.253 55 D C -0.487 175.867 176.300 0.090 0.000 1.161 55 D CA 0.093 54.127 54.000 0.057 0.000 0.876 55 D CB 1.513 42.348 40.800 0.057 0.000 1.160 55 D HN 0.281 nan 8.370 nan 0.000 0.459 56 V N 0.796 120.788 119.914 0.129 0.000 2.540 56 V HA 0.613 4.951 4.120 0.364 0.000 0.302 56 V C 0.170 176.460 176.094 0.326 0.000 1.035 56 V CA -1.044 61.382 62.300 0.210 0.000 0.873 56 V CB 1.255 33.221 31.823 0.238 0.000 0.992 56 V HN 0.422 nan 8.190 nan 0.000 0.428 57 I N 1.787 122.514 120.570 0.262 0.000 2.783 57 I HA 0.973 5.361 4.170 0.364 0.000 0.312 57 I C 0.515 176.660 176.117 0.047 0.000 0.988 57 I CA -0.599 60.825 61.300 0.207 0.000 1.182 57 I CB 1.700 39.752 38.000 0.087 0.000 1.368 57 I HN 0.796 nan 8.210 nan 0.000 0.511 58 G N 4.623 113.219 108.800 -0.340 0.000 2.416 58 G HA2 0.634 4.813 3.960 0.364 0.000 0.324 58 G HA3 0.634 4.813 3.960 0.364 0.000 0.324 58 G C -0.956 173.597 174.900 -0.578 0.000 1.194 58 G CA -0.744 43.692 45.100 -1.107 0.000 0.922 58 G HN 0.575 nan 8.290 nan 0.000 0.467 59 L N 2.465 123.390 121.223 -0.497 0.000 2.295 59 L HA 0.467 5.025 4.340 0.364 0.000 0.281 59 L C 0.544 177.255 176.870 -0.266 0.000 1.018 59 L CA -0.781 53.895 54.840 -0.273 0.000 0.841 59 L CB 1.603 43.563 42.059 -0.164 0.000 1.218 59 L HN 0.472 nan 8.230 nan 0.000 0.424 60 R N 4.014 124.390 120.500 -0.207 0.000 2.234 60 R HA 0.486 5.044 4.340 0.364 0.000 0.324 60 R C -0.582 175.660 176.300 -0.096 0.000 1.054 60 R CA -0.504 55.508 56.100 -0.148 0.000 0.912 60 R CB 0.656 30.891 30.300 -0.108 0.000 1.030 60 R HN 0.434 nan 8.270 nan 0.000 0.455 61 I N 3.036 123.557 120.570 -0.082 0.000 2.577 61 I HA 0.290 4.678 4.170 0.364 0.000 0.305 61 I C 0.585 176.675 176.117 -0.046 0.000 0.986 61 I CA -1.061 60.202 61.300 -0.061 0.000 1.189 61 I CB 1.316 39.278 38.000 -0.064 0.000 1.355 61 I HN 0.748 nan 8.210 nan 0.000 0.476 62 A N 3.198 125.995 122.820 -0.038 0.000 2.566 62 A HA 0.402 4.941 4.320 0.364 0.000 0.245 62 A C 1.168 178.733 177.584 -0.032 0.000 1.056 62 A CA 0.962 52.980 52.037 -0.030 0.000 0.757 62 A CB -0.598 18.386 19.000 -0.026 0.000 0.979 62 A HN 1.414 nan 8.150 nan 0.000 0.508 63 G N 0.880 109.664 108.800 -0.026 0.000 2.253 63 G HA2 0.220 4.398 3.960 0.364 0.000 0.209 63 G HA3 0.220 4.398 3.960 0.364 0.000 0.209 63 G C 1.476 176.363 174.900 -0.021 0.000 0.997 63 G CA 0.881 45.966 45.100 -0.025 0.000 0.640 63 G HN 2.728 nan 8.290 nan 0.000 0.496 64 G N -0.251 108.536 108.800 -0.021 0.000 2.339 64 G HA2 0.282 4.460 3.960 0.364 0.000 0.209 64 G HA3 0.282 4.460 3.960 0.364 0.000 0.209 64 G C 1.089 175.980 174.900 -0.014 0.000 1.015 64 G CA 1.157 46.249 45.100 -0.013 0.000 0.635 64 G HN 2.257 nan 8.290 nan 0.000 0.499 65 A N 0.488 123.294 122.820 -0.022 0.000 2.561 65 A HA 0.534 5.073 4.320 0.364 0.000 0.234 65 A C 0.238 177.790 177.584 -0.054 0.000 1.055 65 A CA 0.898 52.921 52.037 -0.023 0.000 0.756 65 A CB -0.002 18.981 19.000 -0.029 0.000 0.986 65 A HN 0.973 nan 8.150 nan 0.000 0.505 66 I N 2.432 122.967 120.570 -0.058 0.000 2.468 66 I HA 0.219 4.608 4.170 0.364 0.000 0.285 66 I C -0.783 175.195 176.117 -0.231 0.000 1.039 66 I CA -0.589 60.594 61.300 -0.195 0.000 1.074 66 I CB 1.722 39.601 38.000 -0.203 0.000 1.228 66 I HN 0.625 nan 8.210 nan 0.000 0.436 67 L N 6.983 128.039 121.223 -0.277 0.000 2.276 67 L HA 0.429 4.987 4.340 0.364 0.000 0.286 67 L C -1.543 175.146 176.870 -0.302 0.000 1.061 67 L CA 0.191 54.932 54.840 -0.165 0.000 0.807 67 L CB 0.544 42.555 42.059 -0.081 0.000 1.177 67 L HN 0.430 nan 8.230 nan 0.000 0.429 68 W N 6.020 127.332 121.300 0.020 0.000 2.296 68 W HA 0.759 5.633 4.660 0.356 0.000 0.316 68 W C -0.130 176.393 176.519 0.007 0.000 1.022 68 W CA -0.295 57.064 57.345 0.023 0.000 1.324 68 W CB 1.518 30.997 29.460 0.031 0.000 1.227 68 W HN 0.783 nan 8.180 nan 0.000 0.409 69 A N 1.426 124.359 122.820 0.188 0.000 2.569 69 A HA 0.821 5.360 4.320 0.364 0.000 0.290 69 A C -0.072 177.596 177.584 0.140 0.000 1.136 69 A CA -0.823 51.273 52.037 0.098 0.000 0.710 69 A CB 0.714 19.710 19.000 -0.006 0.000 1.303 69 A HN 0.367 nan 8.150 nan 0.000 0.413 70 T N -0.176 114.459 114.554 0.135 0.000 2.918 70 T HA 0.391 4.960 4.350 0.364 0.000 0.302 70 T C -1.585 173.203 174.700 0.147 0.000 1.045 70 T CA -0.903 61.279 62.100 0.137 0.000 1.114 70 T CB 0.739 69.684 68.868 0.128 0.000 0.965 70 T HN 0.406 nan 8.240 nan 0.000 0.540 71 P HA -0.140 nan 4.420 nan 0.000 0.222 71 P C 0.900 178.259 177.300 0.098 0.000 1.142 71 P CA 1.151 64.309 63.100 0.098 0.000 0.788 71 P CB 0.070 31.814 31.700 0.074 0.000 0.767 72 D N -2.124 118.339 120.400 0.104 0.000 2.350 72 D HA -0.096 4.763 4.640 0.364 0.000 0.213 72 D C 0.385 176.742 176.300 0.096 0.000 1.031 72 D CA -0.286 53.761 54.000 0.078 0.000 0.861 72 D CB -0.976 39.853 40.800 0.049 0.000 0.926 72 D HN 0.191 nan 8.370 nan 0.000 0.520 73 H N 1.313 120.431 119.070 0.078 0.000 2.886 73 H HA 0.200 4.973 4.556 0.362 0.000 0.329 73 H C -0.334 175.077 175.328 0.137 0.000 1.044 73 H CA 0.194 56.308 56.048 0.111 0.000 1.456 73 H CB 0.706 30.546 29.762 0.130 0.000 1.464 73 H HN -0.281 nan 8.280 nan 0.000 0.573 74 K N 3.242 123.561 120.400 -0.135 0.000 2.322 74 K HA 0.293 4.832 4.320 0.364 0.000 0.283 74 K C -1.054 175.779 176.600 0.388 0.000 1.042 74 K CA -0.263 56.097 56.287 0.123 0.000 0.958 74 K CB 0.965 33.484 32.500 0.031 0.000 0.984 74 K HN 0.304 nan 8.250 nan 0.000 0.473 75 V N 3.938 124.088 119.914 0.392 0.000 2.656 75 V HA 0.320 4.658 4.120 0.364 0.000 0.307 75 V C -0.918 175.165 176.094 -0.019 0.000 1.051 75 V CA -1.230 61.234 62.300 0.273 0.000 0.893 75 V CB 1.780 33.691 31.823 0.147 0.000 0.999 75 V HN 0.532 nan 8.190 nan 0.000 0.426 76 L N 5.274 126.175 121.223 -0.537 0.000 2.361 76 L HA 0.633 5.192 4.340 0.364 0.000 0.278 76 L C 0.476 177.110 176.870 -0.394 0.000 1.113 76 L CA 1.001 55.205 54.840 -1.059 0.000 0.849 76 L CB 0.805 42.019 42.059 -1.408 0.000 1.155 76 L HN 1.018 nan 8.230 nan 0.000 0.452 77 T N 0.293 114.700 114.554 -0.246 0.000 2.858 77 T HA 0.395 4.963 4.350 0.364 0.000 0.285 77 T C 0.755 175.404 174.700 -0.086 0.000 1.052 77 T CA -0.055 62.010 62.100 -0.059 0.000 1.009 77 T CB 0.893 69.721 68.868 -0.067 0.000 1.241 77 T HN 0.685 nan 8.240 nan 0.000 0.542 78 E N -0.363 119.644 120.200 -0.322 0.000 2.333 78 E HA -0.146 4.422 4.350 0.364 0.000 0.198 78 E C -0.059 176.193 176.600 -0.581 0.000 1.007 78 E CA 1.114 57.093 56.400 -0.702 0.000 0.845 78 E CB -0.492 28.659 29.700 -0.915 0.000 0.766 78 E HN 0.687 nan 8.360 nan 0.000 0.507 79 Y N 0.641 120.882 120.300 -0.098 0.000 2.720 79 Y HA 0.441 5.210 4.550 0.364 0.000 0.268 79 Y C 1.007 176.883 175.900 -0.040 0.000 1.142 79 Y CA -0.282 57.780 58.100 -0.064 0.000 1.193 79 Y CB 0.852 39.288 38.460 -0.040 0.000 1.176 79 Y HN 0.221 nan 8.280 nan 0.000 0.542 80 G N -0.582 108.228 108.800 0.016 0.000 2.627 80 G HA2 -0.244 3.934 3.960 0.364 0.000 0.214 80 G HA3 -0.244 3.934 3.960 0.364 0.000 0.214 80 G C -0.988 173.872 174.900 -0.066 0.000 1.331 80 G CA -1.166 43.929 45.100 -0.009 0.000 0.891 80 G HN 0.189 nan 8.290 nan 0.000 0.539 81 W N 1.452 122.793 121.300 0.069 0.000 2.419 81 W HA 0.670 5.547 4.660 0.361 0.000 0.312 81 W C 1.180 177.721 176.519 0.036 0.000 1.323 81 W CA -0.206 57.169 57.345 0.049 0.000 1.293 81 W CB 0.606 30.078 29.460 0.021 0.000 1.324 81 W HN 0.527 nan 8.180 nan 0.000 0.512 82 R N 2.334 122.965 120.500 0.217 0.000 2.854 82 R HA 0.750 5.309 4.340 0.364 0.000 0.271 82 R C -0.358 176.025 176.300 0.138 0.000 0.994 82 R CA -1.349 54.840 56.100 0.148 0.000 0.945 82 R CB 1.633 32.001 30.300 0.113 0.000 1.194 82 R HN 0.495 nan 8.270 nan 0.000 0.476 83 A N 1.016 123.896 122.820 0.099 0.000 2.462 83 A HA 0.370 4.908 4.320 0.364 0.000 0.243 83 A C 1.224 178.867 177.584 0.099 0.000 1.076 83 A CA 0.393 52.485 52.037 0.091 0.000 0.773 83 A CB 0.467 19.503 19.000 0.061 0.000 1.010 83 A HN 0.941 nan 8.150 nan 0.000 0.493 84 A N 2.598 125.492 122.820 0.123 0.000 1.978 84 A HA 0.008 4.546 4.320 0.364 0.000 0.220 84 A C 2.100 179.727 177.584 0.070 0.000 1.170 84 A CA 2.183 54.283 52.037 0.105 0.000 0.636 84 A CB -0.996 18.082 19.000 0.132 0.000 0.810 84 A HN 1.465 nan 8.150 nan 0.000 0.448 85 G N -1.056 107.787 108.800 0.071 0.000 2.598 85 G HA2 -0.054 4.125 3.960 0.364 0.000 0.215 85 G HA3 -0.054 4.125 3.960 0.364 0.000 0.215 85 G C 1.231 176.158 174.900 0.044 0.000 1.131 85 G CA 0.766 45.899 45.100 0.054 0.000 0.785 85 G HN 0.683 nan 8.290 nan 0.000 0.539 86 E N -0.564 119.666 120.200 0.049 0.000 2.447 86 E HA 0.186 4.754 4.350 0.364 0.000 0.195 86 E C 0.476 177.103 176.600 0.045 0.000 1.028 86 E CA -0.385 56.042 56.400 0.044 0.000 0.876 86 E CB 0.217 29.947 29.700 0.050 0.000 0.885 86 E HN 0.329 nan 8.360 nan 0.000 0.500 87 L N 2.134 123.383 121.223 0.044 0.000 2.397 87 L HA 0.235 4.793 4.340 0.364 0.000 0.271 87 L C 0.558 177.442 176.870 0.023 0.000 1.148 87 L CA -0.062 54.801 54.840 0.037 0.000 0.825 87 L CB 0.298 42.374 42.059 0.028 0.000 1.117 87 L HN -0.051 nan 8.230 nan 0.000 0.456 88 R N 1.502 122.017 120.500 0.024 0.000 2.867 88 R HA 0.330 4.888 4.340 0.364 0.000 0.268 88 R C -0.784 175.521 176.300 0.008 0.000 1.014 88 R CA -1.225 54.884 56.100 0.015 0.000 0.946 88 R CB 1.483 31.796 30.300 0.022 0.000 1.208 88 R HN 0.443 nan 8.270 nan 0.000 0.477 89 K N 0.398 120.798 120.400 0.001 0.000 2.491 89 K HA 0.047 4.585 4.320 0.364 0.000 0.279 89 K C 0.672 177.274 176.600 0.004 0.000 1.026 89 K CA 1.679 57.964 56.287 -0.004 0.000 1.070 89 K CB -0.064 32.434 32.500 -0.004 0.000 0.887 89 K HN 0.759 nan 8.250 nan 0.000 0.481 90 G N 3.401 112.201 108.800 -0.000 0.000 2.339 90 G HA2 -0.198 3.980 3.960 0.364 0.000 0.209 90 G HA3 -0.198 3.980 3.960 0.364 0.000 0.209 90 G C -0.396 174.506 174.900 0.004 0.000 1.015 90 G CA -0.016 45.087 45.100 0.005 0.000 0.635 90 G HN 0.708 nan 8.290 nan 0.000 0.499 91 D N 1.382 121.787 120.400 0.009 0.000 2.399 91 D HA 0.452 5.310 4.640 0.364 0.000 0.241 91 D C 0.800 177.077 176.300 -0.039 0.000 1.133 91 D CA 0.293 54.291 54.000 -0.004 0.000 0.890 91 D CB 0.590 41.404 40.800 0.024 0.000 1.201 91 D HN 0.398 nan 8.370 nan 0.000 0.432 92 R N 0.601 121.049 120.500 -0.087 0.000 2.393 92 R HA 0.450 5.009 4.340 0.364 0.000 0.310 92 R C -0.287 176.030 176.300 0.029 0.000 0.968 92 R CA -0.897 55.183 56.100 -0.033 0.000 0.867 92 R CB 1.629 31.904 30.300 -0.043 0.000 1.124 92 R HN 0.265 nan 8.270 nan 0.000 0.450 93 V N -0.368 119.563 119.914 0.029 0.000 2.850 93 V HA 0.795 5.133 4.120 0.364 0.000 0.315 93 V C 0.217 176.214 176.094 -0.161 0.000 1.064 93 V CA -1.154 61.133 62.300 -0.022 0.000 0.979 93 V CB 1.688 33.472 31.823 -0.065 0.000 1.039 93 V HN 0.827 nan 8.190 nan 0.000 0.452 94 A N 3.144 125.718 122.820 -0.411 0.000 2.409 94 A HA 0.713 5.251 4.320 0.364 0.000 0.262 94 A C 0.037 177.351 177.584 -0.449 0.000 1.113 94 A CA 0.152 51.655 52.037 -0.889 0.000 0.790 94 A CB 0.208 18.701 19.000 -0.846 0.000 1.046 94 A HN 2.167 nan 8.150 nan 0.000 0.496 95 V N 0.686 120.355 119.914 -0.408 0.000 2.962 95 V HA 0.750 5.089 4.120 0.364 0.000 0.313 95 V C -0.190 175.792 176.094 -0.186 0.000 1.099 95 V CA -1.189 60.979 62.300 -0.221 0.000 0.971 95 V CB 1.698 33.426 31.823 -0.159 0.000 1.028 95 V HN 0.987 nan 8.190 nan 0.000 0.430 96 R N 1.763 122.189 120.500 -0.124 0.000 2.229 96 R HA 0.364 4.923 4.340 0.364 0.000 0.328 96 R C -0.526 175.706 176.300 -0.114 0.000 1.009 96 R CA -0.347 55.690 56.100 -0.105 0.000 0.864 96 R CB 0.895 31.154 30.300 -0.069 0.000 1.085 96 R HN 1.014 nan 8.270 nan 0.000 0.453 97 D N 3.198 123.535 120.400 -0.105 0.000 2.401 97 D HA -0.067 4.791 4.640 0.364 0.000 0.254 97 D C 1.083 177.306 176.300 -0.128 0.000 1.192 97 D CA 0.081 54.021 54.000 -0.100 0.000 0.885 97 D CB 1.440 42.194 40.800 -0.076 0.000 1.147 97 D HN 0.330 nan 8.370 nan 0.000 0.478 98 V N 3.670 123.499 119.914 -0.142 0.000 2.720 98 V HA -0.167 4.172 4.120 0.364 0.000 0.256 98 V C 1.525 177.524 176.094 -0.158 0.000 1.082 98 V CA 1.872 64.056 62.300 -0.193 0.000 1.101 98 V CB -0.317 31.406 31.823 -0.167 0.000 0.693 98 V HN 0.610 nan 8.190 nan 0.000 0.479 99 E N -0.468 119.670 120.200 -0.105 0.000 2.079 99 E HA -0.073 4.496 4.350 0.364 0.000 0.191 99 E C 2.159 178.722 176.600 -0.061 0.000 0.961 99 E CA 1.358 57.713 56.400 -0.075 0.000 0.823 99 E CB -0.123 29.545 29.700 -0.054 0.000 0.789 99 E HN 0.750 nan 8.360 nan 0.000 0.459 100 T N -2.655 111.864 114.554 -0.058 0.000 3.067 100 T HA 0.179 4.747 4.350 0.364 0.000 0.257 100 T C 1.648 176.322 174.700 -0.043 0.000 1.105 100 T CA 0.621 62.696 62.100 -0.042 0.000 1.104 100 T CB 0.450 69.297 68.868 -0.036 0.000 0.925 100 T HN 0.303 nan 8.240 nan 0.000 0.498 101 G N 1.260 110.021 108.800 -0.065 0.000 2.168 101 G HA2 -0.259 3.920 3.960 0.364 0.000 0.263 101 G HA3 -0.259 3.920 3.960 0.364 0.000 0.263 101 G C -0.071 174.803 174.900 -0.043 0.000 0.977 101 G CA 0.505 45.572 45.100 -0.054 0.000 0.659 101 G HN 0.665 nan 8.290 nan 0.000 0.533 405 R N 1.859 122.250 120.500 -0.181 0.000 2.829 405 R HA 0.663 5.221 4.340 0.364 0.000 0.267 405 R C -1.827 174.299 176.300 -0.290 0.000 1.051 405 R CA -0.997 55.054 56.100 -0.082 0.000 0.927 405 R CB 1.151 31.430 30.300 -0.035 0.000 1.292 405 R HN 0.427 nan 8.270 nan 0.000 0.445 406 Y N -0.276 119.976 120.300 -0.081 0.000 2.462 406 Y HA 0.558 5.328 4.550 0.366 0.000 0.346 406 Y C -0.574 175.275 175.900 -0.085 0.000 0.976 406 Y CA -0.630 57.411 58.100 -0.098 0.000 1.044 406 Y CB 3.164 41.550 38.460 -0.123 0.000 1.230 406 Y HN 0.575 nan 8.280 nan 0.000 0.455 407 S N 1.346 117.056 115.700 0.017 0.000 2.542 407 S HA 0.545 5.234 4.470 0.364 0.000 0.293 407 S C -0.931 173.664 174.600 -0.009 0.000 1.089 407 S CA -0.852 57.343 58.200 -0.008 0.000 0.961 407 S CB 1.830 65.004 63.200 -0.043 0.000 1.062 407 S HN 0.333 nan 8.310 nan 0.000 0.483 408 V N 3.028 122.933 119.914 -0.015 0.000 2.614 408 V HA 0.221 4.560 4.120 0.364 0.000 0.291 408 V C 0.150 176.227 176.094 -0.028 0.000 1.049 408 V CA -0.279 62.009 62.300 -0.020 0.000 1.038 408 V CB 0.501 32.313 31.823 -0.018 0.000 0.980 408 V HN 0.725 nan 8.190 nan 0.000 0.481 409 I N 6.515 127.067 120.570 -0.029 0.000 2.452 409 I HA 0.170 4.558 4.170 0.364 0.000 0.287 409 I C 1.379 177.476 176.117 -0.032 0.000 1.079 409 I CA -0.191 61.087 61.300 -0.038 0.000 1.387 409 I CB 0.600 38.579 38.000 -0.035 0.000 1.404 409 I HN 0.631 nan 8.210 nan 0.000 0.522 410 R N 4.302 124.779 120.500 -0.038 0.000 2.127 410 R HA 0.155 4.714 4.340 0.364 0.000 0.217 410 R C 0.345 176.628 176.300 -0.030 0.000 1.074 410 R CA 0.598 56.680 56.100 -0.029 0.000 0.991 410 R CB -0.000 30.282 30.300 -0.028 0.000 0.895 410 R HN 0.682 nan 8.270 nan 0.000 0.450 411 E N -0.322 119.851 120.200 -0.044 0.000 2.378 411 E HA 0.194 4.762 4.350 0.364 0.000 0.283 411 E C -1.666 174.894 176.600 -0.067 0.000 0.979 411 E CA -0.369 56.005 56.400 -0.042 0.000 0.795 411 E CB 2.132 31.813 29.700 -0.033 0.000 1.221 411 E HN -0.235 nan 8.360 nan 0.000 0.428 412 V N 4.553 124.437 119.914 -0.051 0.000 2.370 412 V HA 0.314 4.652 4.120 0.364 0.000 0.279 412 V C -0.073 175.990 176.094 -0.052 0.000 1.029 412 V CA -0.752 61.510 62.300 -0.064 0.000 0.870 412 V CB 0.991 32.795 31.823 -0.031 0.000 0.984 412 V HN 0.551 nan 8.190 nan 0.000 0.451 413 L N 6.762 127.927 121.223 -0.097 0.000 2.375 413 L HA 0.526 5.084 4.340 0.364 0.000 0.271 413 L C -2.038 174.871 176.870 0.065 0.000 1.107 413 L CA -1.874 52.954 54.840 -0.020 0.000 0.806 413 L CB 0.751 42.767 42.059 -0.071 0.000 1.146 413 L HN 0.395 nan 8.230 nan 0.000 0.447 414 P HA 0.099 nan 4.420 nan 0.000 0.271 414 P C -0.178 177.241 177.300 0.197 0.000 1.233 414 P CA -0.287 62.889 63.100 0.126 0.000 0.789 414 P CB 0.303 32.066 31.700 0.104 0.000 0.951 415 T N -0.623 114.021 114.554 0.150 0.000 2.860 415 T HA 0.463 5.031 4.350 0.364 0.000 0.299 415 T C 0.058 174.836 174.700 0.129 0.000 1.045 415 T CA -0.529 61.669 62.100 0.164 0.000 1.071 415 T CB 0.351 69.282 68.868 0.106 0.000 0.985 415 T HN 0.657 nan 8.240 nan 0.000 0.537 416 R N 0.048 120.608 120.500 0.099 0.000 2.643 416 R HA 0.533 5.091 4.340 0.364 0.000 0.269 416 R C -1.071 175.222 176.300 -0.011 0.000 1.037 416 R CA -1.304 54.800 56.100 0.006 0.000 0.894 416 R CB 1.187 31.430 30.300 -0.095 0.000 1.238 416 R HN 0.396 nan 8.270 nan 0.000 0.459 417 R N 1.026 121.509 120.500 -0.028 0.000 2.490 417 R HA 0.688 5.247 4.340 0.364 0.000 0.280 417 R C -0.526 175.745 176.300 -0.049 0.000 1.077 417 R CA -0.118 55.967 56.100 -0.025 0.000 1.065 417 R CB 1.335 31.623 30.300 -0.020 0.000 1.003 417 R HN 0.835 nan 8.270 nan 0.000 0.470 418 A N 2.574 125.373 122.820 -0.035 0.000 2.599 418 A HA 0.386 4.925 4.320 0.364 0.000 0.294 418 A C -0.711 176.853 177.584 -0.033 0.000 1.055 418 A CA -0.860 51.156 52.037 -0.035 0.000 0.683 418 A CB 1.242 20.211 19.000 -0.051 0.000 1.278 418 A HN 0.592 nan 8.150 nan 0.000 0.412 419 R N 0.874 121.358 120.500 -0.027 0.000 2.537 419 R HA 0.408 4.966 4.340 0.364 0.000 0.280 419 R C 0.178 176.352 176.300 -0.210 0.000 1.058 419 R CA 0.932 56.950 56.100 -0.137 0.000 1.057 419 R CB 0.454 30.712 30.300 -0.070 0.000 0.973 419 R HN 0.877 nan 8.270 nan 0.000 0.438 420 T N -0.406 113.891 114.554 -0.427 0.000 2.924 420 T HA 0.713 5.282 4.350 0.364 0.000 0.291 420 T C -0.474 173.826 174.700 -0.667 0.000 1.045 420 T CA -0.742 61.181 62.100 -0.295 0.000 1.015 420 T CB 1.179 70.002 68.868 -0.075 0.000 1.103 420 T HN 0.321 nan 8.240 nan 0.000 0.496 421 F N -0.695 119.312 119.950 0.095 0.000 2.629 421 F HA 0.853 5.500 4.527 0.201 0.000 0.316 421 F C 0.630 176.527 175.800 0.162 0.000 1.081 421 F CA -0.797 57.285 58.000 0.135 0.000 0.954 421 F CB 2.373 41.449 39.000 0.127 0.000 1.337 421 F HN 1.104 nan 8.300 nan 0.000 0.474 422 G N 0.535 109.594 108.800 0.432 0.000 2.690 422 G HA2 0.797 4.975 3.960 0.364 0.000 0.291 422 G HA3 0.797 4.975 3.960 0.364 0.000 0.291 422 G C -2.093 173.075 174.900 0.447 0.000 1.403 422 G CA -0.783 44.545 45.100 0.380 0.000 0.864 422 G HN 0.591 nan 8.290 nan 0.000 0.480 423 L N -0.612 120.810 121.223 0.333 0.000 2.403 423 L HA 0.599 5.157 4.340 0.364 0.000 0.253 423 L C -0.740 176.220 176.870 0.151 0.000 1.045 423 L CA -0.905 54.027 54.840 0.154 0.000 0.845 423 L CB 2.961 45.020 42.059 -0.000 0.000 1.447 423 L HN 0.576 nan 8.230 nan 0.000 0.411 424 E N 0.966 121.142 120.200 -0.039 0.000 2.145 424 E HA 0.450 5.018 4.350 0.364 0.000 0.262 424 E C -1.695 174.780 176.600 -0.208 0.000 0.883 424 E CA -0.523 55.881 56.400 0.007 0.000 0.748 424 E CB 1.943 31.669 29.700 0.042 0.000 1.140 424 E HN 0.292 nan 8.360 nan 0.000 0.417 425 V N 4.715 124.486 119.914 -0.239 0.000 2.383 425 V HA 0.112 4.451 4.120 0.364 0.000 0.275 425 V C 0.342 176.119 176.094 -0.527 0.000 1.036 425 V CA -0.584 61.523 62.300 -0.321 0.000 0.889 425 V CB 1.284 32.975 31.823 -0.220 0.000 0.985 425 V HN 0.741 nan 8.190 nan 0.000 0.459 426 E N 4.313 124.280 120.200 -0.389 0.000 2.529 426 E HA -0.058 4.511 4.350 0.364 0.000 0.259 426 E C 1.104 177.492 176.600 -0.353 0.000 0.966 426 E CA 1.146 57.331 56.400 -0.358 0.000 0.937 426 E CB 0.233 29.803 29.700 -0.217 0.000 0.923 426 E HN 0.861 nan 8.360 nan 0.000 0.468 427 E N 2.049 122.048 120.200 -0.335 0.000 4.609 427 E HA -0.346 4.222 4.350 0.364 0.000 0.178 427 E C 0.755 177.284 176.600 -0.119 0.000 1.274 427 E CA 2.064 58.364 56.400 -0.166 0.000 2.344 427 E CB -1.296 28.336 29.700 -0.112 0.000 1.833 427 E HN 0.703 nan 8.360 nan 0.000 0.404 428 L N 0.527 121.649 121.223 -0.169 0.000 2.446 428 L HA 0.118 4.676 4.340 0.364 0.000 0.219 428 L C 0.632 177.483 176.870 -0.032 0.000 1.116 428 L CA 0.647 55.455 54.840 -0.054 0.000 0.844 428 L CB -0.157 41.896 42.059 -0.010 0.000 0.970 428 L HN 0.318 nan 8.230 nan 0.000 0.457 429 H N 1.279 120.282 119.070 -0.112 0.000 2.594 429 H HA -0.151 4.619 4.556 0.358 0.000 0.316 429 H C 0.274 175.399 175.328 -0.339 0.000 1.107 429 H CA 1.081 56.993 56.048 -0.226 0.000 1.133 429 H CB -1.784 27.846 29.762 -0.219 0.000 1.459 429 H HN 0.513 nan 8.280 nan 0.000 0.411 430 T N -1.990 112.504 114.554 -0.100 0.000 2.841 430 T HA 0.748 5.317 4.350 0.364 0.000 0.296 430 T C -0.085 174.652 174.700 0.061 0.000 1.166 430 T CA -0.623 61.474 62.100 -0.005 0.000 1.007 430 T CB 3.152 72.107 68.868 0.145 0.000 1.253 430 T HN 0.339 nan 8.240 nan 0.000 0.511 431 L N -2.091 119.216 121.223 0.140 0.000 2.838 431 L HA 0.876 5.434 4.340 0.364 0.000 0.266 431 L C -1.700 175.267 176.870 0.161 0.000 1.040 431 L CA -1.331 53.587 54.840 0.130 0.000 0.906 431 L CB 1.221 43.336 42.059 0.092 0.000 1.501 431 L HN 0.526 nan 8.230 nan 0.000 0.407 432 V N 1.398 121.398 119.914 0.144 0.000 2.350 432 V HA 0.848 5.187 4.120 0.364 0.000 0.276 432 V C 0.323 176.496 176.094 0.131 0.000 1.028 432 V CA 0.212 62.590 62.300 0.130 0.000 0.860 432 V CB 0.841 32.740 31.823 0.127 0.000 0.990 432 V HN 1.014 nan 8.190 nan 0.000 0.453 433 A N 3.865 126.752 122.820 0.112 0.000 2.330 433 A HA 0.751 5.289 4.320 0.364 0.000 0.313 433 A C 0.512 178.142 177.584 0.076 0.000 1.124 433 A CA -0.387 51.712 52.037 0.103 0.000 0.774 433 A CB 0.699 19.759 19.000 0.099 0.000 1.198 433 A HN 0.796 nan 8.150 nan 0.000 0.465 434 E N 1.126 121.372 120.200 0.076 0.000 2.660 434 E HA -0.280 4.288 4.350 0.364 0.000 0.260 434 E C 1.062 177.673 176.600 0.019 0.000 1.122 434 E CA 2.042 58.473 56.400 0.052 0.000 0.755 434 E CB -1.691 28.039 29.700 0.050 0.000 1.345 434 E HN 2.276 nan 8.360 nan 0.000 0.421 435 G N -1.988 106.824 108.800 0.021 0.000 2.176 435 G HA2 -0.354 3.824 3.960 0.364 0.000 0.253 435 G HA3 -0.354 3.824 3.960 0.364 0.000 0.253 435 G C 0.364 175.246 174.900 -0.030 0.000 0.979 435 G CA 0.268 45.358 45.100 -0.018 0.000 0.641 435 G HN 0.372 nan 8.290 nan 0.000 0.530 436 V N 1.191 121.101 119.914 -0.007 0.000 2.472 436 V HA 0.603 4.942 4.120 0.364 0.000 0.290 436 V C 0.910 177.018 176.094 0.023 0.000 1.037 436 V CA -0.886 61.401 62.300 -0.022 0.000 0.908 436 V CB 1.935 33.751 31.823 -0.012 0.000 0.985 436 V HN 0.243 nan 8.190 nan 0.000 0.454 437 V N 5.845 125.750 119.914 -0.016 0.000 2.470 437 V HA 0.432 4.770 4.120 0.364 0.000 0.276 437 V C 0.179 176.382 176.094 0.182 0.000 1.040 437 V CA 0.142 62.480 62.300 0.064 0.000 1.008 437 V CB 1.017 32.818 31.823 -0.036 0.000 0.990 437 V HN 0.789 nan 8.190 nan 0.000 0.477 438 V N 1.894 122.024 119.914 0.361 0.000 3.181 438 V HA 0.632 4.970 4.120 0.364 0.000 0.308 438 V C -0.500 175.924 176.094 0.549 0.000 1.214 438 V CA -1.150 61.478 62.300 0.548 0.000 1.053 438 V CB 1.828 33.934 31.823 0.472 0.000 1.069 438 V HN 0.767 nan 8.190 nan 0.000 0.441 439 H N 2.194 121.455 119.070 0.319 0.000 2.690 439 H HA 0.397 5.174 4.556 0.370 0.000 0.365 439 H C 0.795 176.215 175.328 0.153 0.000 1.142 439 H CA 0.821 56.859 56.048 -0.017 0.000 1.417 439 H CB 0.770 30.346 29.762 -0.311 0.000 1.446 439 H HN 1.033 nan 8.280 nan 0.000 0.599 440 N N 0.000 118.426 118.700 -0.457 0.000 1.763 440 N HA 0.000 4.958 4.740 0.364 0.000 0.220 440 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 440 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667