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 1j3l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEARTTDLSD LYPEGEALPX VFKSFGGRAR FAGRVRTLRV FEDNALVRKV DATA SEQUENCE LEEEGAGQVL FVDGGGSLRT ALLGGNLARR AWEKGWAGVV VHGAVRDTEE DATA SEQUENCE LREVPIGLLA LAATPKKSAK EGKGEVDVPL KVLGVEVLPG SFLLADEDGL DATA SEQUENCE LLLPEPPSGV RSGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 E N 2.332 122.555 120.200 0.037 0.000 2.726 2 E HA 0.404 4.754 4.350 0.000 0.000 0.329 2 E C 0.761 177.377 176.600 0.028 0.000 0.595 2 E CA 0.829 57.250 56.400 0.035 0.000 1.965 2 E CB -0.430 29.297 29.700 0.045 0.000 1.717 2 E HN 0.373 nan 8.360 nan 0.000 0.531 3 A N 1.262 124.104 122.820 0.037 0.000 2.565 3 A HA -0.002 4.318 4.320 0.000 0.000 0.237 3 A C -0.108 177.489 177.584 0.022 0.000 1.053 3 A CA 0.369 52.428 52.037 0.035 0.000 0.755 3 A CB -0.261 18.768 19.000 0.048 0.000 0.980 3 A HN 0.182 nan 8.150 nan 0.000 0.506 4 R N 1.483 121.995 120.500 0.020 0.000 2.490 4 R HA 0.240 4.580 4.340 0.000 0.000 0.280 4 R C 1.625 177.931 176.300 0.010 0.000 1.077 4 R CA 0.428 56.533 56.100 0.008 0.000 1.065 4 R CB 0.497 30.804 30.300 0.011 0.000 1.003 4 R HN 0.921 nan 8.270 nan 0.000 0.470 5 T N -2.074 112.474 114.554 -0.010 0.000 2.833 5 T HA -0.206 4.144 4.350 0.000 0.000 0.269 5 T C 1.942 176.652 174.700 0.017 0.000 1.054 5 T CA 1.819 63.914 62.100 -0.007 0.000 1.135 5 T CB -0.421 68.429 68.868 -0.029 0.000 0.869 5 T HN 0.757 nan 8.240 nan 0.000 0.466 6 T N 0.463 115.027 114.554 0.016 0.000 2.737 6 T HA -0.127 4.223 4.350 0.000 0.000 0.265 6 T C 1.641 176.363 174.700 0.037 0.000 1.038 6 T CA 1.362 63.477 62.100 0.024 0.000 1.144 6 T CB -0.652 68.226 68.868 0.017 0.000 0.866 6 T HN 0.254 nan 8.240 nan 0.000 0.434 7 D N 1.509 121.933 120.400 0.039 0.000 2.144 7 D HA 0.050 4.690 4.640 0.000 0.000 0.200 7 D C 2.172 178.523 176.300 0.086 0.000 0.978 7 D CA 0.742 54.772 54.000 0.051 0.000 0.833 7 D CB -0.328 40.499 40.800 0.045 0.000 0.961 7 D HN 0.386 nan 8.370 nan 0.000 0.470 8 L N 0.177 121.461 121.223 0.100 0.000 2.156 8 L HA -0.055 4.285 4.340 0.000 0.000 0.208 8 L C 2.462 179.455 176.870 0.205 0.000 1.095 8 L CA 0.575 55.521 54.840 0.176 0.000 0.770 8 L CB -0.391 41.726 42.059 0.097 0.000 0.914 8 L HN -0.019 nan 8.230 nan 0.000 0.439 9 S N -0.030 115.740 115.700 0.116 0.000 2.382 9 S HA -0.185 4.285 4.470 0.000 0.000 0.228 9 S C 1.592 176.252 174.600 0.100 0.000 1.027 9 S CA 1.484 59.745 58.200 0.103 0.000 0.991 9 S CB -0.129 63.108 63.200 0.061 0.000 0.823 9 S HN 0.392 nan 8.310 nan 0.000 0.469 10 D N 0.953 121.399 120.400 0.077 0.000 2.117 10 D HA -0.050 4.590 4.640 0.000 0.000 0.198 10 D C 1.861 178.182 176.300 0.034 0.000 0.982 10 D CA 0.743 54.771 54.000 0.047 0.000 0.828 10 D CB -0.482 40.337 40.800 0.032 0.000 0.967 10 D HN 0.334 nan 8.370 nan 0.000 0.464 11 L N -0.420 120.839 121.223 0.061 0.000 2.093 11 L HA -0.103 4.237 4.340 0.000 0.000 0.208 11 L C 0.181 176.936 176.870 -0.191 0.000 1.085 11 L CA 1.450 56.264 54.840 -0.043 0.000 0.755 11 L CB -0.239 41.839 42.059 0.032 0.000 0.904 11 L HN -0.015 nan 8.230 nan 0.000 0.435 12 Y N -0.724 119.584 120.300 0.014 0.000 2.836 12 Y HA 0.350 4.900 4.550 -0.000 0.000 0.359 12 Y C -1.623 174.286 175.900 0.015 0.000 1.060 12 Y CA -2.670 55.440 58.100 0.015 0.000 1.161 12 Y CB -0.051 38.423 38.460 0.022 0.000 1.225 12 Y HN 0.098 nan 8.280 nan 0.000 0.621 13 P HA -0.264 nan 4.420 nan 0.000 0.217 13 P C 1.284 178.626 177.300 0.070 0.000 1.151 13 P CA 1.884 65.021 63.100 0.063 0.000 0.849 13 P CB 0.368 32.083 31.700 0.026 0.000 0.787 14 E N -0.004 120.244 120.200 0.080 0.000 2.268 14 E HA -0.026 4.324 4.350 0.000 0.000 0.195 14 E C 1.297 177.942 176.600 0.075 0.000 0.995 14 E CA 0.688 57.130 56.400 0.070 0.000 0.836 14 E CB -1.557 28.185 29.700 0.070 0.000 0.763 14 E HN 0.079 nan 8.360 nan 0.000 0.491 15 G N 0.677 109.539 108.800 0.104 0.000 2.562 15 G HA2 0.049 4.009 3.960 0.000 0.000 0.233 15 G HA3 0.049 4.009 3.960 0.000 0.000 0.233 15 G C -0.325 174.605 174.900 0.050 0.000 1.266 15 G CA -0.467 44.678 45.100 0.076 0.000 0.852 15 G HN 0.056 nan 8.290 nan 0.000 0.581 16 E N -0.285 119.935 120.200 0.033 0.000 2.249 16 E HA 0.546 4.896 4.350 0.000 0.000 0.280 16 E C 0.064 176.681 176.600 0.027 0.000 1.016 16 E CA -0.308 56.106 56.400 0.024 0.000 0.830 16 E CB 1.883 31.588 29.700 0.009 0.000 1.081 16 E HN 0.597 nan 8.360 nan 0.000 0.395 17 A N 3.370 126.209 122.820 0.031 0.000 2.435 17 A HA 0.745 5.065 4.320 0.000 0.000 0.304 17 A C -1.033 176.583 177.584 0.053 0.000 1.064 17 A CA -0.664 51.396 52.037 0.039 0.000 0.727 17 A CB 1.099 20.120 19.000 0.035 0.000 1.284 17 A HN 0.507 nan 8.150 nan 0.000 0.415 18 L N 2.829 124.100 121.223 0.080 0.000 2.386 18 L HA 0.537 4.877 4.340 0.000 0.000 0.271 18 L C -2.023 174.918 176.870 0.118 0.000 0.993 18 L CA -2.003 52.908 54.840 0.118 0.000 0.819 18 L CB 2.663 44.854 42.059 0.220 0.000 1.294 18 L HN 0.619 nan 8.230 nan 0.000 0.414 22 F N 1.675 121.650 119.950 0.040 0.000 2.399 22 F HA 0.730 5.257 4.527 0.000 0.000 0.328 22 F C 0.843 176.640 175.800 -0.005 0.000 1.084 22 F CA -0.682 57.348 58.000 0.050 0.000 1.053 22 F CB 1.119 40.157 39.000 0.063 0.000 1.209 22 F HN -0.171 nan 8.300 nan 0.000 0.502 23 K N 0.582 121.078 120.400 0.160 0.000 2.172 23 K HA 0.301 4.622 4.320 0.000 0.000 0.276 23 K C -0.382 176.116 176.600 -0.170 0.000 1.013 23 K CA -0.549 55.652 56.287 -0.144 0.000 0.913 23 K CB 1.601 33.827 32.500 -0.456 0.000 1.055 23 K HN 0.516 nan 8.250 nan 0.000 0.461 24 S N 2.961 118.539 115.700 -0.202 0.000 2.411 24 S HA 0.192 4.662 4.470 0.000 0.000 0.304 24 S C 0.278 174.754 174.600 -0.206 0.000 1.098 24 S CA -0.570 57.573 58.200 -0.096 0.000 1.068 24 S CB -0.114 63.070 63.200 -0.028 0.000 1.032 24 S HN 0.475 nan 8.310 nan 0.000 0.511 25 F N 3.138 123.074 119.950 -0.024 0.000 2.619 25 F HA 0.294 4.821 4.527 0.000 0.000 0.293 25 F C 1.930 177.682 175.800 -0.079 0.000 1.119 25 F CA 0.241 58.213 58.000 -0.046 0.000 1.445 25 F CB -0.360 38.610 39.000 -0.050 0.000 1.119 25 F HN 0.640 nan 8.300 nan 0.000 0.573 26 G N -0.641 108.192 108.800 0.056 0.000 2.588 26 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 26 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 26 G C 1.170 176.023 174.900 -0.078 0.000 1.307 26 G CA -0.041 45.024 45.100 -0.058 0.000 1.016 26 G HN 0.245 nan 8.290 nan 0.000 0.503 27 G N -1.153 107.564 108.800 -0.138 0.000 2.985 27 G HA2 0.252 4.212 3.960 0.000 0.000 0.209 27 G HA3 0.252 4.212 3.960 0.000 0.000 0.209 27 G C 0.646 175.492 174.900 -0.090 0.000 1.165 27 G CA -0.122 44.904 45.100 -0.124 0.000 0.776 27 G HN 0.296 nan 8.290 nan 0.000 0.541 28 R N -0.513 119.945 120.500 -0.071 0.000 2.515 28 R HA 0.453 4.794 4.340 0.000 0.000 0.291 28 R C 0.115 176.468 176.300 0.088 0.000 1.046 28 R CA -0.223 55.878 56.100 0.001 0.000 0.914 28 R CB 1.573 31.876 30.300 0.005 0.000 1.191 28 R HN 0.021 nan 8.270 nan 0.000 0.435 29 A N 2.893 125.779 122.820 0.110 0.000 2.147 29 A HA 0.134 4.454 4.320 0.000 0.000 0.211 29 A C 0.577 178.290 177.584 0.215 0.000 1.160 29 A CA 0.583 52.718 52.037 0.164 0.000 0.781 29 A CB 0.272 19.311 19.000 0.065 0.000 0.842 29 A HN 0.430 nan 8.150 nan 0.000 0.475 30 R N -0.379 120.224 120.500 0.172 0.000 2.294 30 R HA 0.588 4.929 4.340 0.000 0.000 0.319 30 R C -1.170 175.261 176.300 0.219 0.000 0.984 30 R CA -0.285 55.854 56.100 0.066 0.000 0.861 30 R CB 0.952 31.265 30.300 0.021 0.000 1.104 30 R HN 0.447 nan 8.270 nan 0.000 0.451 31 F N -0.610 119.319 119.950 -0.034 0.000 2.770 31 F HA 0.817 5.344 4.527 0.000 0.000 0.313 31 F C -1.699 174.063 175.800 -0.062 0.000 1.154 31 F CA -1.277 56.703 58.000 -0.033 0.000 0.923 31 F CB 1.132 40.108 39.000 -0.039 0.000 1.301 31 F HN 0.574 nan 8.300 nan 0.000 0.449 32 A N 0.359 123.232 122.820 0.088 0.000 2.610 32 A HA 1.008 5.329 4.320 0.000 0.000 0.291 32 A C -0.622 176.886 177.584 -0.127 0.000 1.086 32 A CA -0.402 51.544 52.037 -0.151 0.000 0.677 32 A CB 1.285 20.231 19.000 -0.089 0.000 1.278 32 A HN 2.558 nan 8.150 nan 0.000 0.414 33 G N -0.377 108.074 108.800 -0.581 0.000 2.340 33 G HA2 0.511 4.471 3.960 0.000 0.000 0.298 33 G HA3 0.511 4.471 3.960 0.000 0.000 0.298 33 G C -1.051 173.621 174.900 -0.380 0.000 1.498 33 G CA -0.637 44.300 45.100 -0.272 0.000 0.847 33 G HN 0.975 nan 8.290 nan 0.000 0.594 34 R N -0.145 120.396 120.500 0.067 0.000 2.590 34 R HA 0.463 4.803 4.340 0.000 0.000 0.274 34 R C 0.235 176.576 176.300 0.067 0.000 1.061 34 R CA -0.218 55.969 56.100 0.145 0.000 1.081 34 R CB 0.610 31.013 30.300 0.171 0.000 0.984 34 R HN 0.364 nan 8.270 nan 0.000 0.448 35 V N 4.744 124.706 119.914 0.080 0.000 2.583 35 V HA 0.310 4.431 4.120 0.000 0.000 0.287 35 V C 0.159 176.344 176.094 0.151 0.000 1.051 35 V CA -0.273 62.100 62.300 0.121 0.000 1.010 35 V CB 1.236 33.123 31.823 0.107 0.000 0.988 35 V HN 0.674 nan 8.190 nan 0.000 0.478 36 R N 2.652 123.284 120.500 0.220 0.000 2.480 36 R HA 0.612 4.952 4.340 0.000 0.000 0.306 36 R C -0.216 176.208 176.300 0.207 0.000 0.958 36 R CA -0.200 56.039 56.100 0.232 0.000 0.861 36 R CB 1.717 32.254 30.300 0.394 0.000 1.171 36 R HN 0.962 nan 8.270 nan 0.000 0.445 37 T N 0.784 115.426 114.554 0.147 0.000 2.952 37 T HA 0.774 5.124 4.350 0.000 0.000 0.286 37 T C -0.956 173.807 174.700 0.106 0.000 1.024 37 T CA -0.818 61.359 62.100 0.129 0.000 1.029 37 T CB 1.467 70.371 68.868 0.059 0.000 1.094 37 T HN 0.308 nan 8.240 nan 0.000 0.515 38 L N 0.570 121.859 121.223 0.110 0.000 2.641 38 L HA 0.573 4.913 4.340 0.000 0.000 0.261 38 L C -0.988 175.942 176.870 0.101 0.000 0.926 38 L CA -0.563 54.329 54.840 0.086 0.000 0.917 38 L CB 2.198 44.294 42.059 0.062 0.000 1.361 38 L HN 0.966 nan 8.230 nan 0.000 0.417 39 R N 4.348 124.898 120.500 0.084 0.000 2.360 39 R HA 0.870 5.210 4.340 0.000 0.000 0.318 39 R C -1.553 174.807 176.300 0.099 0.000 0.950 39 R CA -0.478 55.682 56.100 0.101 0.000 0.837 39 R CB 1.331 31.681 30.300 0.083 0.000 1.165 39 R HN 0.566 nan 8.270 nan 0.000 0.458 40 V N 0.957 120.942 119.914 0.118 0.000 3.130 40 V HA 0.679 4.799 4.120 0.000 0.000 0.310 40 V C -1.485 174.722 176.094 0.188 0.000 1.158 40 V CA -1.072 61.299 62.300 0.119 0.000 1.029 40 V CB 2.043 33.903 31.823 0.062 0.000 1.057 40 V HN 0.664 nan 8.190 nan 0.000 0.436 41 F N 1.969 121.925 119.950 0.009 0.000 2.532 41 F HA 0.578 5.105 4.527 0.000 0.000 0.365 41 F C 0.728 176.524 175.800 -0.006 0.000 1.112 41 F CA -0.410 57.592 58.000 0.003 0.000 1.082 41 F CB 0.677 39.679 39.000 0.004 0.000 1.319 41 F HN 0.952 nan 8.300 nan 0.000 0.457 42 E N 1.908 121.873 120.200 -0.391 0.000 2.586 42 E HA -0.279 4.071 4.350 0.000 0.000 0.259 42 E C -0.795 175.724 176.600 -0.135 0.000 1.107 42 E CA 1.009 57.217 56.400 -0.320 0.000 0.754 42 E CB -0.868 28.557 29.700 -0.458 0.000 1.335 42 E HN 0.562 nan 8.360 nan 0.000 0.411 43 D N 0.263 120.621 120.400 -0.071 0.000 2.896 43 D HA 0.134 4.774 4.640 0.000 0.000 0.241 43 D C -0.309 175.970 176.300 -0.035 0.000 1.188 43 D CA -0.537 53.444 54.000 -0.032 0.000 0.879 43 D CB 0.871 41.676 40.800 0.009 0.000 1.553 43 D HN 0.103 nan 8.370 nan 0.000 0.515 44 N N 2.314 120.989 118.700 -0.041 0.000 2.291 44 N HA 0.110 4.850 4.740 0.000 0.000 0.244 44 N C 0.651 176.137 175.510 -0.041 0.000 1.216 44 N CA -0.257 52.764 53.050 -0.048 0.000 0.879 44 N CB 0.568 39.015 38.487 -0.067 0.000 1.167 44 N HN 0.256 nan 8.380 nan 0.000 0.515 45 A N 1.041 123.846 122.820 -0.026 0.000 1.898 45 A HA 0.067 4.388 4.320 0.000 0.000 0.216 45 A C 2.148 179.720 177.584 -0.020 0.000 1.181 45 A CA 0.741 52.766 52.037 -0.020 0.000 0.620 45 A CB -0.502 18.492 19.000 -0.010 0.000 0.819 45 A HN 0.280 nan 8.150 nan 0.000 0.442 46 L N -0.628 120.587 121.223 -0.013 0.000 2.141 46 L HA -0.119 4.221 4.340 0.000 0.000 0.209 46 L C 2.482 179.333 176.870 -0.032 0.000 1.094 46 L CA 0.688 55.523 54.840 -0.010 0.000 0.763 46 L CB -0.341 41.722 42.059 0.006 0.000 0.908 46 L HN 0.242 nan 8.230 nan 0.000 0.437 47 V N 0.025 119.908 119.914 -0.052 0.000 2.343 47 V HA -0.284 3.837 4.120 0.000 0.000 0.247 47 V C 2.705 178.725 176.094 -0.125 0.000 1.051 47 V CA 1.850 64.091 62.300 -0.098 0.000 1.036 47 V CB -0.657 31.105 31.823 -0.102 0.000 0.654 47 V HN 0.496 nan 8.190 nan 0.000 0.451 48 R N 0.596 121.043 120.500 -0.088 0.000 2.066 48 R HA -0.191 4.149 4.340 0.000 0.000 0.232 48 R C 2.388 178.655 176.300 -0.055 0.000 1.131 48 R CA 2.098 58.151 56.100 -0.079 0.000 0.955 48 R CB -0.323 29.945 30.300 -0.054 0.000 0.851 48 R HN 0.458 nan 8.270 nan 0.000 0.432 49 K N 0.214 120.596 120.400 -0.031 0.000 2.063 49 K HA -0.105 4.215 4.320 0.000 0.000 0.208 49 K C 1.970 178.579 176.600 0.014 0.000 1.048 49 K CA 1.670 57.955 56.287 -0.002 0.000 0.928 49 K CB 0.056 32.560 32.500 0.006 0.000 0.713 49 K HN 0.086 nan 8.250 nan 0.000 0.442 50 V N 1.310 121.217 119.914 -0.012 0.000 2.323 50 V HA -0.201 3.919 4.120 0.000 0.000 0.244 50 V C 2.109 178.209 176.094 0.010 0.000 1.041 50 V CA 1.462 63.775 62.300 0.021 0.000 1.025 50 V CB -0.301 31.505 31.823 -0.029 0.000 0.656 50 V HN 0.313 nan 8.190 nan 0.000 0.451 51 L N 0.033 121.114 121.223 -0.236 0.000 2.551 51 L HA -0.063 4.277 4.340 0.000 0.000 0.228 51 L C 2.266 179.154 176.870 0.029 0.000 1.153 51 L CA 0.732 55.313 54.840 -0.432 0.000 0.851 51 L CB -0.352 41.350 42.059 -0.594 0.000 0.959 51 L HN 0.336 nan 8.230 nan 0.000 0.451 52 E N 0.493 120.735 120.200 0.070 0.000 2.481 52 E HA -0.026 4.324 4.350 0.000 0.000 0.195 52 E C 0.387 177.087 176.600 0.167 0.000 1.047 52 E CA 0.186 56.646 56.400 0.100 0.000 0.867 52 E CB 0.244 29.972 29.700 0.047 0.000 0.858 52 E HN 0.447 nan 8.360 nan 0.000 0.513 53 E N 0.572 120.932 120.200 0.267 0.000 2.312 53 E HA 0.117 4.467 4.350 0.000 0.000 0.259 53 E C -0.312 176.426 176.600 0.231 0.000 1.122 53 E CA -0.726 55.811 56.400 0.229 0.000 0.922 53 E CB 0.420 30.261 29.700 0.236 0.000 1.109 53 E HN 0.035 nan 8.360 nan 0.000 0.442 54 E N 0.861 121.095 120.200 0.055 0.000 2.417 54 E HA -0.029 4.321 4.350 0.000 0.000 0.261 54 E C 0.845 177.240 176.600 -0.342 0.000 1.000 54 E CA 0.149 56.504 56.400 -0.074 0.000 0.919 54 E CB 1.033 30.681 29.700 -0.086 0.000 0.955 54 E HN 0.789 nan 8.360 nan 0.000 0.455 55 G N 3.183 111.636 108.800 -0.578 0.000 2.394 55 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 55 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 55 G C 0.666 175.069 174.900 -0.829 0.000 1.176 55 G CA 0.501 44.736 45.100 -1.442 0.000 0.786 55 G HN 0.782 nan 8.290 nan 0.000 0.533 56 A N -0.638 121.940 122.820 -0.402 0.000 2.415 56 A HA 0.235 4.555 4.320 0.000 0.000 0.292 56 A C 1.857 179.325 177.584 -0.193 0.000 1.452 56 A CA 1.451 53.347 52.037 -0.234 0.000 0.750 56 A CB -1.748 17.133 19.000 -0.198 0.000 1.099 56 A HN 2.404 nan 8.150 nan 0.000 0.391 57 G N -1.189 107.529 108.800 -0.137 0.000 2.233 57 G HA2 -0.291 3.669 3.960 0.000 0.000 0.270 57 G HA3 -0.291 3.669 3.960 0.000 0.000 0.270 57 G C 0.099 174.974 174.900 -0.041 0.000 1.011 57 G CA 1.229 46.307 45.100 -0.038 0.000 0.762 57 G HN 1.321 nan 8.290 nan 0.000 0.511 58 Q N -1.445 118.242 119.800 -0.187 0.000 2.180 58 Q HA 0.696 5.036 4.340 0.000 0.000 0.241 58 Q C -0.222 175.862 176.000 0.139 0.000 0.970 58 Q CA -0.876 54.862 55.803 -0.109 0.000 0.919 58 Q CB 2.370 30.903 28.738 -0.341 0.000 1.222 58 Q HN 0.149 nan 8.270 nan 0.000 0.482 59 V N 1.923 121.978 119.914 0.236 0.000 2.540 59 V HA 0.280 4.400 4.120 0.000 0.000 0.302 59 V C -1.054 175.269 176.094 0.381 0.000 1.035 59 V CA -0.790 61.696 62.300 0.310 0.000 0.873 59 V CB 1.691 33.627 31.823 0.188 0.000 0.992 59 V HN 0.499 nan 8.190 nan 0.000 0.428 60 L N 5.433 126.834 121.223 0.296 0.000 2.275 60 L HA 0.606 4.946 4.340 0.000 0.000 0.288 60 L C -1.099 175.815 176.870 0.073 0.000 1.046 60 L CA -0.017 54.902 54.840 0.132 0.000 0.805 60 L CB 0.929 42.817 42.059 -0.285 0.000 1.193 60 L HN 0.518 nan 8.230 nan 0.000 0.426 61 F N 5.924 125.890 119.950 0.026 0.000 2.347 61 F HA 0.546 5.073 4.527 0.000 0.000 0.366 61 F C -0.654 175.155 175.800 0.014 0.000 1.107 61 F CA -0.749 57.258 58.000 0.012 0.000 1.058 61 F CB 1.271 40.284 39.000 0.022 0.000 1.236 61 F HN 0.226 nan 8.300 nan 0.000 0.456 62 V N 4.894 124.959 119.914 0.252 0.000 2.370 62 V HA 0.235 4.356 4.120 0.000 0.000 0.279 62 V C -0.538 175.759 176.094 0.339 0.000 1.029 62 V CA -0.736 61.691 62.300 0.212 0.000 0.870 62 V CB 1.455 33.309 31.823 0.051 0.000 0.984 62 V HN 0.532 nan 8.190 nan 0.000 0.451 63 D N 3.983 124.569 120.400 0.310 0.000 2.473 63 D HA 0.368 5.008 4.640 0.000 0.000 0.226 63 D C 0.911 177.352 176.300 0.236 0.000 1.089 63 D CA -0.250 53.955 54.000 0.342 0.000 0.883 63 D CB 1.431 42.389 40.800 0.264 0.000 1.029 63 D HN 0.632 nan 8.370 nan 0.000 0.517 64 G N 1.810 110.722 108.800 0.188 0.000 3.383 64 G HA2 0.351 4.311 3.960 0.000 0.000 0.251 64 G HA3 0.351 4.311 3.960 0.000 0.000 0.251 64 G C 1.172 176.128 174.900 0.093 0.000 1.203 64 G CA -0.012 45.138 45.100 0.083 0.000 0.852 64 G HN 0.809 nan 8.290 nan 0.000 0.531 65 G N -0.828 108.081 108.800 0.183 0.000 2.196 65 G HA2 0.083 4.043 3.960 0.000 0.000 0.268 65 G HA3 0.083 4.043 3.960 0.000 0.000 0.268 65 G C 1.335 176.201 174.900 -0.057 0.000 0.975 65 G CA 1.104 46.320 45.100 0.193 0.000 0.648 65 G HN 1.907 nan 8.290 nan 0.000 0.538 66 G N -1.479 107.063 108.800 -0.429 0.000 2.176 66 G HA2 0.023 3.983 3.960 0.000 0.000 0.253 66 G HA3 0.023 3.983 3.960 0.000 0.000 0.253 66 G C 0.719 175.484 174.900 -0.226 0.000 0.979 66 G CA 1.414 46.163 45.100 -0.585 0.000 0.641 66 G HN 2.250 nan 8.290 nan 0.000 0.530 67 S N -0.234 115.374 115.700 -0.153 0.000 2.558 67 S HA 0.453 4.923 4.470 0.000 0.000 0.288 67 S C 1.334 175.842 174.600 -0.154 0.000 1.318 67 S CA 0.339 58.443 58.200 -0.160 0.000 1.056 67 S CB 0.382 63.365 63.200 -0.361 0.000 0.853 67 S HN 0.649 nan 8.310 nan 0.000 0.505 68 L N 4.483 125.638 121.223 -0.114 0.000 2.959 68 L HA 0.319 4.659 4.340 0.000 0.000 0.259 68 L C 2.075 178.890 176.870 -0.093 0.000 1.185 68 L CA -0.232 54.554 54.840 -0.089 0.000 0.998 68 L CB -0.108 41.920 42.059 -0.052 0.000 1.337 68 L HN 0.625 nan 8.230 nan 0.000 0.555 69 R N 0.501 120.929 120.500 -0.121 0.000 2.073 69 R HA -0.007 4.333 4.340 0.000 0.000 0.229 69 R C 0.828 177.061 176.300 -0.112 0.000 1.120 69 R CA 1.476 57.512 56.100 -0.107 0.000 0.967 69 R CB 0.028 30.256 30.300 -0.120 0.000 0.862 69 R HN 0.359 nan 8.270 nan 0.000 0.436 70 T N -2.832 111.634 114.554 -0.146 0.000 2.906 70 T HA 0.684 5.034 4.350 0.000 0.000 0.295 70 T C -0.757 173.863 174.700 -0.134 0.000 1.061 70 T CA -1.072 60.950 62.100 -0.130 0.000 1.000 70 T CB 2.273 71.060 68.868 -0.134 0.000 1.103 70 T HN 0.097 nan 8.240 nan 0.000 0.486 71 A N 2.309 125.057 122.820 -0.120 0.000 2.320 71 A HA 0.604 4.924 4.320 0.000 0.000 0.287 71 A C 1.112 178.623 177.584 -0.122 0.000 1.181 71 A CA -0.861 51.098 52.037 -0.130 0.000 0.831 71 A CB -0.236 18.683 19.000 -0.135 0.000 1.102 71 A HN 0.945 nan 8.150 nan 0.000 0.513 72 L N 2.208 123.357 121.223 -0.123 0.000 2.554 72 L HA 0.253 4.593 4.340 0.000 0.000 0.226 72 L C 0.315 177.117 176.870 -0.114 0.000 1.137 72 L CA 0.619 55.394 54.840 -0.108 0.000 0.863 72 L CB -0.317 41.687 42.059 -0.092 0.000 0.985 72 L HN 0.674 nan 8.230 nan 0.000 0.451 73 L N -0.694 120.449 121.223 -0.132 0.000 2.513 73 L HA 0.703 5.043 4.340 0.000 0.000 0.261 73 L C -0.531 176.254 176.870 -0.142 0.000 0.945 73 L CA -0.519 54.238 54.840 -0.138 0.000 0.848 73 L CB 1.863 43.829 42.059 -0.155 0.000 1.334 73 L HN -0.090 nan 8.230 nan 0.000 0.407 74 G N 1.213 109.943 108.800 -0.116 0.000 3.016 74 G HA2 0.483 4.443 3.960 0.000 0.000 0.270 74 G HA3 0.483 4.443 3.960 0.000 0.000 0.270 74 G C 0.515 175.364 174.900 -0.085 0.000 1.352 74 G CA -0.095 44.943 45.100 -0.104 0.000 1.060 74 G HN 0.818 nan 8.290 nan 0.000 0.538 75 G N -0.317 108.444 108.800 -0.064 0.000 2.404 75 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 75 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 75 G C 1.564 176.456 174.900 -0.012 0.000 1.174 75 G CA 1.281 46.359 45.100 -0.038 0.000 0.780 75 G HN 0.587 nan 8.290 nan 0.000 0.537 76 N N 0.454 119.145 118.700 -0.015 0.000 2.120 76 N HA -0.103 4.637 4.740 0.000 0.000 0.188 76 N C 2.196 177.704 175.510 -0.003 0.000 1.024 76 N CA 1.300 54.349 53.050 -0.002 0.000 0.852 76 N CB -0.211 38.269 38.487 -0.011 0.000 1.003 76 N HN 0.238 nan 8.380 nan 0.000 0.424 77 L N 1.261 122.466 121.223 -0.030 0.000 2.109 77 L HA 0.110 4.450 4.340 0.000 0.000 0.207 77 L C 2.423 179.268 176.870 -0.043 0.000 1.086 77 L CA 1.554 56.366 54.840 -0.047 0.000 0.760 77 L CB -0.990 41.023 42.059 -0.078 0.000 0.910 77 L HN 0.207 nan 8.230 nan 0.000 0.437 78 A N -0.403 122.394 122.820 -0.039 0.000 1.877 78 A HA -0.209 4.111 4.320 0.000 0.000 0.216 78 A C 2.445 180.077 177.584 0.080 0.000 1.186 78 A CA 1.723 53.744 52.037 -0.026 0.000 0.620 78 A CB -0.515 18.454 19.000 -0.053 0.000 0.822 78 A HN 0.452 nan 8.150 nan 0.000 0.443 79 R N -1.367 119.206 120.500 0.122 0.000 2.115 79 R HA -0.089 4.251 4.340 0.000 0.000 0.230 79 R C 2.426 178.856 176.300 0.216 0.000 1.111 79 R CA 1.381 57.649 56.100 0.280 0.000 0.976 79 R CB -0.189 30.249 30.300 0.230 0.000 0.870 79 R HN 0.433 nan 8.270 nan 0.000 0.445 80 R N 0.956 121.517 120.500 0.101 0.000 2.066 80 R HA -0.038 4.302 4.340 0.000 0.000 0.232 80 R C 2.029 178.390 176.300 0.101 0.000 1.131 80 R CA 1.786 57.922 56.100 0.059 0.000 0.955 80 R CB -0.626 29.686 30.300 0.020 0.000 0.851 80 R HN 0.199 nan 8.270 nan 0.000 0.432 81 A N -0.258 122.617 122.820 0.093 0.000 1.908 81 A HA -0.212 4.108 4.320 0.000 0.000 0.218 81 A C 2.058 179.848 177.584 0.343 0.000 1.181 81 A CA 1.627 53.753 52.037 0.149 0.000 0.627 81 A CB -1.276 17.679 19.000 -0.075 0.000 0.818 81 A HN 0.707 nan 8.150 nan 0.000 0.445 82 W N 1.170 122.516 121.300 0.077 0.000 2.335 82 W HA -0.167 4.493 4.660 0.000 0.000 0.311 82 W C 1.766 178.327 176.519 0.070 0.000 1.213 82 W CA 1.858 59.243 57.345 0.066 0.000 1.274 82 W CB -0.536 28.934 29.460 0.017 0.000 1.148 82 W HN 0.499 nan 8.180 nan 0.000 0.498 83 E N -0.242 119.863 120.200 -0.158 0.000 2.338 83 E HA -0.160 4.190 4.350 0.000 0.000 0.197 83 E C 1.788 178.316 176.600 -0.120 0.000 1.007 83 E CA 0.831 57.026 56.400 -0.340 0.000 0.849 83 E CB -0.083 29.453 29.700 -0.273 0.000 0.774 83 E HN 0.107 nan 8.360 nan 0.000 0.506 84 K N -0.556 119.874 120.400 0.049 0.000 2.444 84 K HA 0.078 4.398 4.320 0.000 0.000 0.193 84 K C 1.161 177.785 176.600 0.040 0.000 1.024 84 K CA 0.687 57.033 56.287 0.098 0.000 1.077 84 K CB 0.923 33.594 32.500 0.286 0.000 0.833 84 K HN 0.258 nan 8.250 nan 0.000 0.517 85 G N 0.946 109.783 108.800 0.061 0.000 2.176 85 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 85 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 85 G C -0.292 174.631 174.900 0.039 0.000 0.979 85 G CA -0.144 44.972 45.100 0.027 0.000 0.641 85 G HN 0.237 nan 8.290 nan 0.000 0.530 86 W N 0.290 121.624 121.300 0.058 0.000 2.257 86 W HA 0.458 5.118 4.660 0.000 0.000 0.337 86 W C 1.438 177.981 176.519 0.040 0.000 1.321 86 W CA 0.528 57.897 57.345 0.040 0.000 1.267 86 W CB 0.687 30.158 29.460 0.018 0.000 1.187 86 W HN 0.342 nan 8.180 nan 0.000 0.565 87 A N 3.143 126.090 122.820 0.213 0.000 2.067 87 A HA 0.461 4.781 4.320 0.000 0.000 0.217 87 A C 0.983 178.564 177.584 -0.005 0.000 1.156 87 A CA 1.207 53.325 52.037 0.134 0.000 0.683 87 A CB -0.407 18.681 19.000 0.146 0.000 0.808 87 A HN 0.897 nan 8.150 nan 0.000 0.455 88 G N -2.722 106.071 108.800 -0.011 0.000 2.325 88 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 88 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 88 G C -1.742 173.034 174.900 -0.206 0.000 1.448 88 G CA -0.042 44.832 45.100 -0.377 0.000 0.838 88 G HN 0.620 nan 8.290 nan 0.000 0.579 89 V N -0.038 119.675 119.914 -0.336 0.000 2.623 89 V HA 0.624 4.744 4.120 0.000 0.000 0.304 89 V C -0.223 175.693 176.094 -0.297 0.000 1.054 89 V CA -0.808 61.339 62.300 -0.254 0.000 0.882 89 V CB 1.635 33.307 31.823 -0.253 0.000 1.002 89 V HN 0.788 nan 8.190 nan 0.000 0.424 90 V N 5.289 124.976 119.914 -0.379 0.000 2.370 90 V HA 0.498 4.618 4.120 0.000 0.000 0.283 90 V C -0.231 175.550 176.094 -0.522 0.000 1.023 90 V CA -0.502 61.420 62.300 -0.630 0.000 0.857 90 V CB 1.832 32.950 31.823 -1.175 0.000 0.985 90 V HN 0.643 nan 8.190 nan 0.000 0.443 91 V N 4.452 124.204 119.914 -0.270 0.000 2.350 91 V HA 0.300 4.420 4.120 0.000 0.000 0.285 91 V C 0.236 176.486 176.094 0.259 0.000 1.014 91 V CA -0.587 61.702 62.300 -0.018 0.000 0.831 91 V CB 1.149 32.959 31.823 -0.022 0.000 1.000 91 V HN 0.929 nan 8.190 nan 0.000 0.433 92 H N 4.493 123.728 119.070 0.275 0.000 3.045 92 H HA 0.560 5.116 4.556 0.000 0.000 0.254 92 H C 0.490 175.937 175.328 0.199 0.000 1.747 92 H CA 0.682 56.963 56.048 0.388 0.000 1.444 92 H CB 0.113 30.129 29.762 0.424 0.000 1.778 92 H HN 0.903 nan 8.280 nan 0.000 0.544 93 G N 1.349 110.188 108.800 0.065 0.000 2.360 93 G HA2 0.390 4.350 3.960 0.000 0.000 0.276 93 G HA3 0.390 4.350 3.960 0.000 0.000 0.276 93 G C -1.785 173.105 174.900 -0.017 0.000 1.256 93 G CA -0.194 44.871 45.100 -0.059 0.000 0.890 93 G HN 0.606 nan 8.290 nan 0.000 0.486 94 A N -1.268 121.510 122.820 -0.070 0.000 2.313 94 A HA 1.033 5.353 4.320 0.000 0.000 0.323 94 A C 0.188 177.682 177.584 -0.150 0.000 1.133 94 A CA 0.028 52.011 52.037 -0.089 0.000 0.847 94 A CB 1.451 20.394 19.000 -0.094 0.000 1.308 94 A HN 2.289 nan 8.150 nan 0.000 0.475 95 V N -1.904 117.861 119.914 -0.247 0.000 3.156 95 V HA 0.978 5.098 4.120 0.000 0.000 0.310 95 V C -0.617 175.286 176.094 -0.319 0.000 1.234 95 V CA -0.854 61.262 62.300 -0.307 0.000 1.065 95 V CB 1.642 33.199 31.823 -0.444 0.000 1.088 95 V HN 1.437 nan 8.190 nan 0.000 0.451 96 R N -1.440 118.894 120.500 -0.277 0.000 2.795 96 R HA 0.652 4.992 4.340 0.000 0.000 0.268 96 R C -1.225 174.966 176.300 -0.180 0.000 1.041 96 R CA -0.197 55.776 56.100 -0.211 0.000 0.927 96 R CB 1.169 31.386 30.300 -0.138 0.000 1.235 96 R HN 0.672 nan 8.270 nan 0.000 0.463 97 D N 0.023 120.351 120.400 -0.119 0.000 2.835 97 D HA -0.160 4.480 4.640 0.000 0.000 0.230 97 D C 1.014 177.271 176.300 -0.072 0.000 1.130 97 D CA 1.614 55.567 54.000 -0.079 0.000 0.738 97 D CB -1.422 39.335 40.800 -0.071 0.000 1.090 97 D HN 0.858 nan 8.370 nan 0.000 0.433 98 T N -2.453 112.057 114.554 -0.073 0.000 2.760 98 T HA -0.304 4.046 4.350 0.000 0.000 0.269 98 T C 1.596 176.331 174.700 0.057 0.000 1.047 98 T CA 1.912 64.022 62.100 0.017 0.000 1.139 98 T CB -0.001 68.957 68.868 0.150 0.000 0.855 98 T HN 0.515 nan 8.240 nan 0.000 0.471 99 E N 1.187 121.402 120.200 0.025 0.000 2.051 99 E HA -0.184 4.166 4.350 0.000 0.000 0.192 99 E C 2.322 178.925 176.600 0.005 0.000 0.991 99 E CA 1.342 57.753 56.400 0.018 0.000 0.799 99 E CB -0.128 29.577 29.700 0.009 0.000 0.748 99 E HN 0.736 nan 8.360 nan 0.000 0.449 100 E N 0.380 120.576 120.200 -0.008 0.000 2.072 100 E HA -0.171 4.179 4.350 0.000 0.000 0.191 100 E C 2.302 178.887 176.600 -0.025 0.000 0.985 100 E CA 1.019 57.411 56.400 -0.014 0.000 0.801 100 E CB -0.059 29.631 29.700 -0.016 0.000 0.750 100 E HN 0.328 nan 8.360 nan 0.000 0.452 101 L N 0.667 121.873 121.223 -0.027 0.000 2.042 101 L HA -0.211 4.130 4.340 0.000 0.000 0.210 101 L C 2.613 179.465 176.870 -0.029 0.000 1.076 101 L CA 1.021 55.841 54.840 -0.033 0.000 0.749 101 L CB -0.464 41.581 42.059 -0.024 0.000 0.893 101 L HN 0.065 nan 8.230 nan 0.000 0.432 102 R N 0.791 121.294 120.500 0.005 0.000 2.200 102 R HA -0.163 4.177 4.340 0.000 0.000 0.234 102 R C 1.797 178.054 176.300 -0.072 0.000 1.127 102 R CA 1.299 57.390 56.100 -0.015 0.000 0.989 102 R CB -0.331 29.973 30.300 0.006 0.000 0.869 102 R HN 0.336 nan 8.270 nan 0.000 0.459 103 E N -0.420 119.730 120.200 -0.082 0.000 2.478 103 E HA 0.061 4.412 4.350 0.000 0.000 0.194 103 E C -0.276 176.172 176.600 -0.252 0.000 1.045 103 E CA 0.144 56.471 56.400 -0.122 0.000 0.868 103 E CB 0.365 30.027 29.700 -0.064 0.000 0.885 103 E HN 0.044 nan 8.360 nan 0.000 0.505 104 V N 4.880 124.626 119.914 -0.279 0.000 2.368 104 V HA 0.105 4.226 4.120 0.000 0.000 0.266 104 V C -1.907 173.845 176.094 -0.569 0.000 1.045 104 V CA -1.323 60.681 62.300 -0.494 0.000 0.899 104 V CB 1.254 32.921 31.823 -0.259 0.000 1.006 104 V HN -0.023 nan 8.190 nan 0.000 0.470 105 P HA 0.137 nan 4.420 nan 0.000 0.238 105 P C -0.260 176.777 177.300 -0.438 0.000 1.714 105 P CA 0.464 63.215 63.100 -0.582 0.000 0.908 105 P CB -0.293 31.079 31.700 -0.547 0.000 1.893 106 I N -4.236 116.117 120.570 -0.362 0.000 3.343 106 I HA 0.783 4.953 4.170 0.000 0.000 0.315 106 I C -0.273 175.619 176.117 -0.375 0.000 1.153 106 I CA -1.749 59.391 61.300 -0.267 0.000 0.952 106 I CB 1.682 39.579 38.000 -0.172 0.000 1.287 106 I HN -0.152 nan 8.210 nan 0.000 0.472 107 G N 2.126 110.495 108.800 -0.719 0.000 2.380 107 G HA2 0.566 4.526 3.960 0.000 0.000 0.262 107 G HA3 0.566 4.526 3.960 0.000 0.000 0.262 107 G C -0.768 173.661 174.900 -0.785 0.000 1.243 107 G CA -0.444 43.889 45.100 -1.278 0.000 0.865 107 G HN 0.537 nan 8.290 nan 0.000 0.513 108 L N 3.674 124.660 121.223 -0.396 0.000 2.489 108 L HA 0.291 4.631 4.340 0.000 0.000 0.257 108 L C -0.391 176.478 176.870 -0.002 0.000 1.215 108 L CA -0.343 54.381 54.840 -0.194 0.000 0.915 108 L CB 0.932 42.924 42.059 -0.111 0.000 1.146 108 L HN 0.273 nan 8.230 nan 0.000 0.494 109 L N 2.121 123.319 121.223 -0.042 0.000 2.307 109 L HA 0.935 5.275 4.340 0.000 0.000 0.282 109 L C 0.232 177.173 176.870 0.117 0.000 1.051 109 L CA -0.351 54.525 54.840 0.060 0.000 0.804 109 L CB 1.730 43.722 42.059 -0.111 0.000 1.197 109 L HN 0.590 nan 8.230 nan 0.000 0.431 110 A N 2.346 125.409 122.820 0.403 0.000 2.609 110 A HA 0.561 4.881 4.320 0.000 0.000 0.291 110 A C 0.172 178.070 177.584 0.523 0.000 1.096 110 A CA -0.611 51.684 52.037 0.431 0.000 0.684 110 A CB 1.222 20.349 19.000 0.213 0.000 1.282 110 A HN 0.691 nan 8.150 nan 0.000 0.412 111 L N 0.026 121.465 121.223 0.360 0.000 2.156 111 L HA 0.328 4.668 4.340 0.000 0.000 0.208 111 L C 1.082 178.076 176.870 0.208 0.000 1.095 111 L CA 1.676 56.633 54.840 0.195 0.000 0.770 111 L CB -0.180 41.920 42.059 0.069 0.000 0.914 111 L HN 1.001 nan 8.230 nan 0.000 0.439 112 A N -1.346 121.617 122.820 0.238 0.000 2.544 112 A HA 0.706 5.026 4.320 0.000 0.000 0.291 112 A C -1.551 176.077 177.584 0.075 0.000 1.055 112 A CA -0.108 52.075 52.037 0.244 0.000 0.651 112 A CB 0.386 19.454 19.000 0.114 0.000 1.296 112 A HN -0.035 nan 8.150 nan 0.000 0.431 113 A N -0.234 122.632 122.820 0.076 0.000 2.295 113 A HA 0.911 5.231 4.320 0.000 0.000 0.318 113 A C 0.057 177.606 177.584 -0.060 0.000 1.134 113 A CA 0.117 52.087 52.037 -0.111 0.000 0.827 113 A CB 1.159 20.131 19.000 -0.047 0.000 1.136 113 A HN 1.912 nan 8.150 nan 0.000 0.493 114 T N 0.925 115.422 114.554 -0.095 0.000 2.932 114 T HA 0.554 4.904 4.350 0.000 0.000 0.318 114 T C -2.380 172.275 174.700 -0.075 0.000 1.265 114 T CA -0.809 61.250 62.100 -0.069 0.000 1.036 114 T CB 1.654 70.478 68.868 -0.074 0.000 1.209 114 T HN 0.312 nan 8.240 nan 0.000 0.484 115 P HA 0.093 nan 4.420 nan 0.000 0.215 115 P C -0.160 177.106 177.300 -0.056 0.000 1.157 115 P CA 0.568 63.637 63.100 -0.052 0.000 0.859 115 P CB 0.149 31.827 31.700 -0.037 0.000 0.786 116 K N 1.802 122.168 120.400 -0.057 0.000 2.412 116 K HA 0.028 4.348 4.320 0.000 0.000 0.281 116 K C 0.601 177.160 176.600 -0.068 0.000 1.027 116 K CA -0.296 55.956 56.287 -0.057 0.000 0.989 116 K CB 0.237 32.704 32.500 -0.056 0.000 0.935 116 K HN -0.111 nan 8.250 nan 0.000 0.475 117 K N 2.349 122.713 120.400 -0.061 0.000 2.168 117 K HA 0.182 4.502 4.320 0.000 0.000 0.258 117 K C -0.663 175.896 176.600 -0.068 0.000 1.010 117 K CA -0.157 56.091 56.287 -0.066 0.000 0.929 117 K CB 1.111 33.579 32.500 -0.054 0.000 0.998 117 K HN 0.490 nan 8.250 nan 0.000 0.479 118 S N 0.196 115.852 115.700 -0.074 0.000 2.669 118 S HA 0.503 4.973 4.470 0.000 0.000 0.270 118 S C -0.021 174.547 174.600 -0.054 0.000 1.225 118 S CA -0.470 57.685 58.200 -0.076 0.000 0.991 118 S CB 1.019 64.167 63.200 -0.088 0.000 0.987 118 S HN 0.828 nan 8.310 nan 0.000 0.552 119 A N 0.925 123.718 122.820 -0.046 0.000 2.346 119 A HA 0.410 4.730 4.320 0.000 0.000 0.252 119 A C 0.447 178.016 177.584 -0.024 0.000 1.089 119 A CA -0.427 51.594 52.037 -0.027 0.000 0.797 119 A CB 0.021 19.012 19.000 -0.014 0.000 1.047 119 A HN 0.836 nan 8.150 nan 0.000 0.494 120 K N 0.517 120.908 120.400 -0.016 0.000 3.202 120 K HA 0.300 4.620 4.320 0.000 0.000 0.206 120 K C -0.670 175.927 176.600 -0.005 0.000 1.142 120 K CA -0.398 55.881 56.287 -0.014 0.000 0.979 120 K CB 0.819 33.309 32.500 -0.017 0.000 0.863 120 K HN 0.484 nan 8.250 nan 0.000 0.479 121 E N 0.905 121.107 120.200 0.002 0.000 2.435 121 E HA -0.016 4.334 4.350 0.000 0.000 0.195 121 E C 1.155 177.761 176.600 0.010 0.000 1.029 121 E CA 0.935 57.340 56.400 0.008 0.000 0.865 121 E CB 0.260 29.969 29.700 0.015 0.000 0.833 121 E HN 0.805 nan 8.360 nan 0.000 0.510 122 G N 1.881 110.686 108.800 0.009 0.000 2.148 122 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 122 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 122 G C 0.216 175.127 174.900 0.018 0.000 0.981 122 G CA 0.492 45.599 45.100 0.010 0.000 0.670 122 G HN 0.220 nan 8.290 nan 0.000 0.528 123 K N 0.076 120.491 120.400 0.026 0.000 2.126 123 K HA 0.627 4.947 4.320 0.000 0.000 0.257 123 K C 0.703 177.327 176.600 0.041 0.000 1.007 123 K CA 0.410 56.716 56.287 0.033 0.000 0.928 123 K CB 1.328 33.851 32.500 0.039 0.000 1.013 123 K HN 1.179 nan 8.250 nan 0.000 0.473 124 G N 0.847 109.672 108.800 0.041 0.000 2.359 124 G HA2 -0.025 3.935 3.960 0.000 0.000 0.314 124 G HA3 -0.025 3.935 3.960 0.000 0.000 0.314 124 G C -1.766 173.158 174.900 0.040 0.000 1.364 124 G CA -0.916 44.213 45.100 0.048 0.000 0.978 124 G HN 0.465 nan 8.290 nan 0.000 0.615 125 E N -0.614 119.613 120.200 0.044 0.000 2.176 125 E HA 0.537 4.887 4.350 0.000 0.000 0.267 125 E C -0.671 175.955 176.600 0.043 0.000 0.893 125 E CA -0.787 55.636 56.400 0.039 0.000 0.761 125 E CB 2.814 32.535 29.700 0.034 0.000 1.133 125 E HN 0.351 nan 8.360 nan 0.000 0.409 126 V N 3.079 123.018 119.914 0.042 0.000 2.472 126 V HA 0.071 4.191 4.120 0.000 0.000 0.290 126 V C 0.123 176.247 176.094 0.051 0.000 1.037 126 V CA -0.521 61.809 62.300 0.050 0.000 0.908 126 V CB 1.247 33.101 31.823 0.052 0.000 0.985 126 V HN 0.775 nan 8.190 nan 0.000 0.454 127 D N 1.725 122.162 120.400 0.061 0.000 2.697 127 D HA -0.142 4.498 4.640 0.000 0.000 0.238 127 D C -0.228 176.094 176.300 0.038 0.000 1.152 127 D CA 1.132 55.166 54.000 0.056 0.000 0.666 127 D CB -0.597 40.240 40.800 0.061 0.000 1.037 127 D HN 0.591 nan 8.370 nan 0.000 0.423 128 V N -3.994 115.937 119.914 0.029 0.000 2.960 128 V HA 0.782 4.902 4.120 0.000 0.000 0.315 128 V C -2.445 173.650 176.094 0.001 0.000 1.087 128 V CA -2.258 60.052 62.300 0.017 0.000 0.982 128 V CB 2.051 33.884 31.823 0.017 0.000 1.039 128 V HN -0.247 nan 8.190 nan 0.000 0.437 129 P HA 0.300 nan 4.420 nan 0.000 0.268 129 P C -0.807 176.468 177.300 -0.042 0.000 1.208 129 P CA 0.258 63.341 63.100 -0.028 0.000 0.777 129 P CB 0.318 32.006 31.700 -0.020 0.000 0.875 130 L N 1.824 122.996 121.223 -0.086 0.000 2.323 130 L HA 0.588 4.928 4.340 0.000 0.000 0.265 130 L C 0.272 177.076 176.870 -0.110 0.000 1.012 130 L CA -0.897 53.880 54.840 -0.104 0.000 0.820 130 L CB 1.996 43.934 42.059 -0.202 0.000 1.334 130 L HN 0.209 nan 8.230 nan 0.000 0.427 131 K N 1.420 121.774 120.400 -0.076 0.000 2.621 131 K HA 0.501 4.821 4.320 0.000 0.000 0.233 131 K C -1.796 174.767 176.600 -0.062 0.000 0.972 131 K CA -0.304 55.946 56.287 -0.063 0.000 0.988 131 K CB 1.287 33.772 32.500 -0.025 0.000 1.187 131 K HN 0.316 nan 8.250 nan 0.000 0.471 132 V N 6.151 125.995 119.914 -0.116 0.000 2.384 132 V HA 0.303 4.423 4.120 0.000 0.000 0.287 132 V C 0.354 176.379 176.094 -0.116 0.000 1.020 132 V CA -0.891 61.318 62.300 -0.152 0.000 0.850 132 V CB 1.060 32.797 31.823 -0.143 0.000 0.987 132 V HN 0.828 nan 8.190 nan 0.000 0.436 133 L N 5.292 126.439 121.223 -0.126 0.000 3.795 133 L HA -0.263 4.077 4.340 0.000 0.000 0.489 133 L C 1.483 178.336 176.870 -0.029 0.000 1.259 133 L CA 0.651 55.452 54.840 -0.064 0.000 0.765 133 L CB -1.566 40.450 42.059 -0.071 0.000 1.519 133 L HN 1.145 nan 8.230 nan 0.000 0.842 134 G N -1.204 107.583 108.800 -0.022 0.000 2.196 134 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 134 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 134 G C 0.198 175.088 174.900 -0.018 0.000 0.975 134 G CA 0.333 45.425 45.100 -0.014 0.000 0.648 134 G HN 0.457 nan 8.290 nan 0.000 0.538 135 V N 0.907 120.804 119.914 -0.029 0.000 2.555 135 V HA 0.562 4.683 4.120 0.000 0.000 0.302 135 V C 0.327 176.384 176.094 -0.062 0.000 1.038 135 V CA -0.496 61.785 62.300 -0.031 0.000 0.887 135 V CB 1.856 33.671 31.823 -0.014 0.000 0.991 135 V HN 0.561 nan 8.190 nan 0.000 0.434 136 E N 3.509 123.676 120.200 -0.056 0.000 2.259 136 E HA 0.580 4.930 4.350 0.000 0.000 0.281 136 E C -1.301 175.232 176.600 -0.111 0.000 1.027 136 E CA -0.597 55.757 56.400 -0.078 0.000 0.838 136 E CB 1.863 31.534 29.700 -0.048 0.000 1.066 136 E HN 0.318 nan 8.360 nan 0.000 0.401 137 V N 5.461 125.267 119.914 -0.180 0.000 2.357 137 V HA 0.258 4.378 4.120 0.000 0.000 0.284 137 V C -0.255 175.752 176.094 -0.146 0.000 1.018 137 V CA -0.646 61.514 62.300 -0.233 0.000 0.841 137 V CB 0.837 32.320 31.823 -0.566 0.000 0.991 137 V HN 0.657 nan 8.190 nan 0.000 0.437 138 L N 8.006 129.185 121.223 -0.075 0.000 2.317 138 L HA 0.546 4.886 4.340 0.000 0.000 0.281 138 L C -2.181 174.688 176.870 -0.001 0.000 1.024 138 L CA -1.875 52.946 54.840 -0.031 0.000 0.810 138 L CB 2.265 44.318 42.059 -0.010 0.000 1.240 138 L HN 0.396 nan 8.230 nan 0.000 0.427 139 P HA 0.122 nan 4.420 nan 0.000 0.271 139 P C 0.612 177.942 177.300 0.049 0.000 1.216 139 P CA 0.468 63.596 63.100 0.046 0.000 0.771 139 P CB 1.500 33.230 31.700 0.050 0.000 0.864 140 G N 1.791 110.630 108.800 0.066 0.000 2.284 140 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 140 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 140 G C 0.468 175.418 174.900 0.084 0.000 1.009 140 G CA -0.064 45.076 45.100 0.067 0.000 0.625 140 G HN 0.592 nan 8.290 nan 0.000 0.501 141 S N 0.109 115.854 115.700 0.075 0.000 2.589 141 S HA 0.554 5.024 4.470 0.000 0.000 0.265 141 S C -0.433 174.250 174.600 0.139 0.000 1.342 141 S CA 0.101 58.354 58.200 0.088 0.000 1.005 141 S CB 0.827 64.056 63.200 0.049 0.000 0.909 141 S HN 0.687 nan 8.310 nan 0.000 0.555 142 F N 1.968 121.912 119.950 -0.010 0.000 2.411 142 F HA 0.562 5.089 4.527 0.000 0.000 0.352 142 F C -0.583 175.208 175.800 -0.015 0.000 1.123 142 F CA -0.864 57.128 58.000 -0.013 0.000 1.044 142 F CB 0.588 39.560 39.000 -0.047 0.000 1.135 142 F HN 0.389 nan 8.300 nan 0.000 0.461 143 L N 7.074 127.946 121.223 -0.585 0.000 2.309 143 L HA 0.665 5.005 4.340 0.000 0.000 0.282 143 L C -1.691 174.856 176.870 -0.539 0.000 1.036 143 L CA -0.620 53.988 54.840 -0.387 0.000 0.806 143 L CB 1.120 43.078 42.059 -0.168 0.000 1.220 143 L HN 0.641 nan 8.230 nan 0.000 0.429 144 L N 5.319 126.354 121.223 -0.314 0.000 2.365 144 L HA 0.866 5.206 4.340 0.000 0.000 0.273 144 L C -0.537 176.127 176.870 -0.344 0.000 1.000 144 L CA -0.170 54.500 54.840 -0.283 0.000 0.819 144 L CB 1.950 43.942 42.059 -0.112 0.000 1.284 144 L HN 0.709 nan 8.230 nan 0.000 0.418 145 A N 1.916 124.414 122.820 -0.536 0.000 2.422 145 A HA 0.887 5.207 4.320 0.000 0.000 0.302 145 A C -1.629 175.670 177.584 -0.477 0.000 1.041 145 A CA -0.425 51.232 52.037 -0.632 0.000 0.708 145 A CB 1.485 19.723 19.000 -1.271 0.000 1.257 145 A HN 0.753 nan 8.150 nan 0.000 0.414 146 D N -0.196 120.050 120.400 -0.258 0.000 2.851 146 D HA 0.238 4.878 4.640 0.000 0.000 0.339 146 D C 0.744 177.005 176.300 -0.065 0.000 1.347 146 D CA 0.031 53.952 54.000 -0.133 0.000 0.888 146 D CB 0.035 40.782 40.800 -0.089 0.000 1.431 146 D HN 0.343 nan 8.370 nan 0.000 0.509 147 E N 0.030 120.212 120.200 -0.030 0.000 2.267 147 E HA -0.211 4.139 4.350 0.000 0.000 0.197 147 E C 0.018 176.616 176.600 -0.003 0.000 0.998 147 E CA 1.285 57.679 56.400 -0.009 0.000 0.830 147 E CB -0.379 29.317 29.700 -0.006 0.000 0.751 147 E HN 0.482 nan 8.360 nan 0.000 0.491 148 D N 0.951 121.344 120.400 -0.011 0.000 2.340 148 D HA 0.207 4.847 4.640 0.000 0.000 0.220 148 D C 0.945 177.249 176.300 0.007 0.000 1.039 148 D CA 1.057 55.057 54.000 -0.001 0.000 0.866 148 D CB 0.800 41.599 40.800 -0.002 0.000 0.913 148 D HN 0.382 nan 8.370 nan 0.000 0.523 149 G N -0.028 108.772 108.800 0.000 0.000 2.316 149 G HA2 -0.036 3.924 3.960 0.000 0.000 0.349 149 G HA3 -0.036 3.924 3.960 0.000 0.000 0.349 149 G C -1.560 173.325 174.900 -0.025 0.000 1.274 149 G CA -0.957 44.156 45.100 0.021 0.000 1.018 149 G HN 0.078 nan 8.290 nan 0.000 0.486 150 L N 0.081 121.309 121.223 0.009 0.000 2.341 150 L HA 0.769 5.109 4.340 0.000 0.000 0.278 150 L C -0.619 176.249 176.870 -0.004 0.000 1.005 150 L CA -0.904 53.919 54.840 -0.029 0.000 0.818 150 L CB 1.670 43.744 42.059 0.024 0.000 1.259 150 L HN 0.605 nan 8.230 nan 0.000 0.418 151 L N 4.551 125.751 121.223 -0.039 0.000 2.356 151 L HA 0.580 4.920 4.340 0.000 0.000 0.277 151 L C -1.135 175.722 176.870 -0.022 0.000 0.996 151 L CA -0.114 54.717 54.840 -0.015 0.000 0.822 151 L CB 1.742 43.793 42.059 -0.013 0.000 1.256 151 L HN 0.416 nan 8.230 nan 0.000 0.413 152 L N 6.206 127.430 121.223 0.001 0.000 2.287 152 L HA 0.587 4.927 4.340 0.000 0.000 0.287 152 L C -0.650 176.226 176.870 0.010 0.000 1.022 152 L CA -0.242 54.600 54.840 0.004 0.000 0.814 152 L CB 1.377 43.441 42.059 0.008 0.000 1.217 152 L HN 0.537 nan 8.230 nan 0.000 0.420 153 L N 3.821 125.057 121.223 0.021 0.000 2.286 153 L HA 0.544 4.885 4.340 0.000 0.000 0.265 153 L C -1.776 175.116 176.870 0.037 0.000 1.012 153 L CA -1.634 53.201 54.840 -0.008 0.000 0.818 153 L CB 1.880 43.866 42.059 -0.122 0.000 1.337 153 L HN 0.284 nan 8.230 nan 0.000 0.438 154 P HA 0.047 nan 4.420 nan 0.000 0.224 154 P C -0.458 176.863 177.300 0.034 0.000 1.157 154 P CA 0.960 64.084 63.100 0.039 0.000 0.799 154 P CB 0.504 32.230 31.700 0.043 0.000 0.809 155 E N -1.711 118.484 120.200 -0.009 0.000 2.392 155 E HA 0.339 4.689 4.350 0.000 0.000 0.279 155 E C -2.834 173.637 176.600 -0.214 0.000 0.964 155 E CA -2.446 53.912 56.400 -0.069 0.000 0.777 155 E CB 1.111 30.776 29.700 -0.060 0.000 1.249 155 E HN -0.193 nan 8.360 nan 0.000 0.449 156 P HA 0.067 nan 4.420 nan 0.000 0.266 156 P C -2.353 174.681 177.300 -0.443 0.000 1.193 156 P CA -0.570 61.983 63.100 -0.911 0.000 0.770 156 P CB -0.267 30.783 31.700 -1.082 0.000 0.836 157 P HA -0.050 nan 4.420 nan 0.000 0.271 157 P C 0.592 177.844 177.300 -0.080 0.000 1.238 157 P CA 0.109 63.114 63.100 -0.158 0.000 0.794 157 P CB 0.205 31.865 31.700 -0.067 0.000 0.959 158 S N -0.241 115.479 115.700 0.033 0.000 3.077 158 S HA 0.043 4.513 4.470 0.000 0.000 0.244 158 S C 1.271 175.866 174.600 -0.009 0.000 1.013 158 S CA 0.711 58.924 58.200 0.022 0.000 1.121 158 S CB -1.750 61.484 63.200 0.058 0.000 0.847 158 S HN 0.573 nan 8.310 nan 0.000 0.514 159 G N 0.167 108.942 108.800 -0.043 0.000 2.543 159 G HA2 0.492 4.452 3.960 0.000 0.000 0.221 159 G HA3 0.492 4.452 3.960 0.000 0.000 0.221 159 G C 0.497 175.366 174.900 -0.052 0.000 1.902 159 G CA 0.501 45.579 45.100 -0.037 0.000 0.838 159 G HN 1.148 nan 8.290 nan 0.000 0.650 160 V N 0.172 120.038 119.914 -0.079 0.000 5.014 160 V HA 0.390 4.510 4.120 0.000 0.000 0.822 160 V C 0.717 176.749 176.094 -0.103 0.000 2.349 160 V CA 0.419 62.674 62.300 -0.074 0.000 3.839 160 V CB -0.497 nan 31.823 nan 0.000 0.868 160 V HN 0.799 nan 8.190 nan 0.000 0.659 161 R N -0.167 120.204 120.500 -0.214 0.000 3.392 161 R HA -0.332 4.008 4.340 0.000 0.000 0.633 161 R C 0.932 177.198 176.300 -0.056 0.000 0.241 161 R CA 1.155 57.065 56.100 -0.317 0.000 1.946 161 R CB -1.799 28.333 30.300 -0.280 0.000 0.835 161 R HN 1.797 nan 8.270 nan 0.000 0.633 162 S N -2.327 113.424 115.700 0.086 0.000 1.706 162 S HA -0.244 4.227 4.470 0.000 0.000 0.229 162 S C 1.047 175.797 174.600 0.250 0.000 0.861 162 S CA 2.970 61.271 58.200 0.169 0.000 1.488 162 S CB -1.673 61.569 63.200 0.069 0.000 1.943 162 S HN 1.488 nan 8.310 nan 0.000 0.533 163 G N 1.067 110.001 108.800 0.224 0.000 4.008 163 G HA2 0.585 4.545 3.960 0.000 0.000 0.278 163 G HA3 0.585 4.545 3.960 0.000 0.000 0.278 163 G C 0.189 175.229 174.900 0.233 0.000 1.021 163 G CA 0.838 46.068 45.100 0.217 0.000 0.833 163 G HN 1.494 nan 8.290 nan 0.000 0.454 164 G N 0.000 108.980 108.800 0.300 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G CA 0.000 45.229 45.100 0.215 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925