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 2o01_1_L DATA FIRST_RESID 5 DATA SEQUENCE KPTYQVIQPL NGDPFIGGLE TPVTSSPLIA WYLSNLPAYR TAVNPLLRGV DATA SEQUENCE EVGLAHGFLL VGPFVKAGPL RNTEYAGAAG SLAAAGLVVI LSMCLTMYGI DATA SEQUENCE ASFKEGEPSI APALTLTGRK KQPDQLQSAD GWAKFTGGFF FGGVSGVTWA DATA SEQUENCE CFLMYVLDLP YYFK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.626 176.600 0.043 0.000 0.988 5 K CA 0.000 56.302 56.287 0.025 0.000 0.838 5 K CB 0.000 32.510 32.500 0.017 0.000 1.064 6 P HA 0.150 nan 4.420 nan 0.000 0.287 6 P C 0.108 177.462 177.300 0.090 0.000 1.307 6 P CA 0.439 63.572 63.100 0.056 0.000 0.777 6 P CB 1.269 32.993 31.700 0.041 0.000 0.883 7 T N 2.563 117.181 114.554 0.107 0.000 1.622 7 T HA -0.310 4.040 4.350 -0.000 0.000 0.074 7 T C 0.382 175.295 174.700 0.355 0.000 1.822 7 T CA 1.916 64.132 62.100 0.194 0.000 0.722 7 T CB -1.695 67.234 68.868 0.102 0.000 0.775 7 T HN 0.776 nan 8.240 nan 0.000 0.385 8 Y N -2.074 118.229 120.300 0.005 0.000 3.024 8 Y HA 0.504 5.053 4.550 -0.000 0.000 0.383 8 Y C 0.348 176.251 175.900 0.004 0.000 1.352 8 Y CA -0.579 57.525 58.100 0.007 0.000 1.115 8 Y CB -0.059 38.406 38.460 0.009 0.000 2.400 8 Y HN 0.485 nan 8.280 nan 0.000 0.394 9 Q N 1.464 121.261 119.800 -0.004 0.000 2.408 9 Q HA 0.230 4.569 4.340 -0.000 0.000 0.214 9 Q C 0.195 176.039 176.000 -0.260 0.000 0.957 9 Q CA 0.286 56.036 55.803 -0.088 0.000 0.965 9 Q CB -0.878 27.884 28.738 0.039 0.000 0.991 9 Q HN 0.445 nan 8.270 nan 0.000 0.505 10 V N -1.071 118.470 119.914 -0.621 0.000 3.096 10 V HA 0.046 4.166 4.120 -0.000 0.000 0.306 10 V C 0.549 176.487 176.094 -0.261 0.000 1.088 10 V CA -1.323 60.665 62.300 -0.520 0.000 1.129 10 V CB -0.285 31.107 31.823 -0.718 0.000 1.014 10 V HN 0.351 nan 8.190 nan 0.000 0.486 11 I N 1.092 121.555 120.570 -0.179 0.000 2.975 11 I HA -0.212 3.958 4.170 -0.000 0.000 0.126 11 I C 0.059 176.106 176.117 -0.116 0.000 0.909 11 I CA 1.278 62.503 61.300 -0.125 0.000 2.776 11 I CB -1.545 36.393 38.000 -0.104 0.000 0.761 11 I HN 1.024 nan 8.210 nan 0.000 0.350 12 Q N 2.815 122.547 119.800 -0.113 0.000 1.970 12 Q HA -0.033 4.307 4.340 -0.000 0.000 0.262 12 Q C -2.273 173.668 176.000 -0.099 0.000 0.689 12 Q CA -0.157 55.578 55.803 -0.112 0.000 0.415 12 Q CB -0.371 28.315 28.738 -0.088 0.000 0.466 12 Q HN 0.646 nan 8.270 nan 0.000 0.320 13 P HA 0.134 nan 4.420 nan 0.000 0.323 13 P C -0.093 177.181 177.300 -0.045 0.000 1.319 13 P CA -0.663 62.390 63.100 -0.079 0.000 0.741 13 P CB 0.299 31.942 31.700 -0.095 0.000 1.545 14 L N 0.898 122.104 121.223 -0.029 0.000 4.059 14 L HA -0.198 4.141 4.340 -0.000 0.000 0.493 14 L C 1.055 177.922 176.870 -0.005 0.000 1.078 14 L CA 0.557 55.390 54.840 -0.012 0.000 0.633 14 L CB -1.967 40.086 42.059 -0.010 0.000 0.912 14 L HN 0.544 nan 8.230 nan 0.000 0.936 15 N N 3.973 122.679 118.700 0.010 0.000 2.232 15 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 15 N C 0.479 176.005 175.510 0.027 0.000 1.242 15 N CA 0.838 53.900 53.050 0.021 0.000 0.837 15 N CB 0.311 38.819 38.487 0.035 0.000 1.079 15 N HN 1.074 nan 8.380 nan 0.000 0.461 16 G N 2.247 111.066 108.800 0.031 0.000 2.819 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.682 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.682 16 G C -0.624 174.314 174.900 0.065 0.000 1.481 16 G CA -0.096 45.033 45.100 0.047 0.000 0.904 16 G HN 0.961 nan 8.290 nan 0.000 0.563 17 D N 0.834 121.301 120.400 0.111 0.000 8.176 17 D HA -0.111 4.529 4.640 -0.000 0.000 0.129 17 D C -0.710 175.736 176.300 0.242 0.000 1.240 17 D CA 0.745 54.885 54.000 0.234 0.000 0.870 17 D CB 0.439 41.374 40.800 0.226 0.000 1.709 17 D HN 0.286 nan 8.370 nan 0.000 0.979 18 P HA -0.136 nan 4.420 nan 0.000 0.277 18 P C -0.033 176.701 177.300 -0.943 0.000 1.436 18 P CA 0.823 63.615 63.100 -0.513 0.000 0.772 18 P CB -0.686 30.583 31.700 -0.718 0.000 1.637 19 F N -2.435 117.513 119.950 -0.004 0.000 3.033 19 F HA 0.280 4.807 4.527 -0.000 0.000 0.332 19 F C 0.667 176.466 175.800 -0.003 0.000 1.266 19 F CA -0.478 57.520 58.000 -0.003 0.000 0.998 19 F CB -0.325 38.673 39.000 -0.003 0.000 1.438 19 F HN -0.230 nan 8.300 nan 0.000 0.501 20 I N 0.989 121.636 120.570 0.128 0.000 2.417 20 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 20 I C 1.181 177.321 176.117 0.038 0.000 1.121 20 I CA -0.431 60.918 61.300 0.081 0.000 1.211 20 I CB 0.653 38.695 38.000 0.070 0.000 1.492 20 I HN 0.273 nan 8.210 nan 0.000 0.522 21 G N 3.370 112.192 108.800 0.036 0.000 2.990 21 G HA2 0.142 4.102 3.960 -0.000 0.000 0.256 21 G HA3 0.142 4.102 3.960 -0.000 0.000 0.256 21 G C 0.983 175.886 174.900 0.005 0.000 0.798 21 G CA 0.363 45.471 45.100 0.014 0.000 2.012 21 G HN 0.742 nan 8.290 nan 0.000 0.598 22 G N -0.083 108.717 108.800 0.000 0.000 2.572 22 G HA2 0.375 4.335 3.960 -0.000 0.000 0.214 22 G HA3 0.375 4.335 3.960 -0.000 0.000 0.214 22 G C 0.156 175.048 174.900 -0.014 0.000 1.246 22 G CA 0.365 45.460 45.100 -0.009 0.000 0.835 22 G HN 0.634 nan 8.290 nan 0.000 0.551 23 L N -0.917 120.296 121.223 -0.016 0.000 5.222 23 L HA 0.088 4.428 4.340 -0.000 0.000 0.222 23 L C -1.941 174.921 176.870 -0.013 0.000 1.064 23 L CA -0.444 54.386 54.840 -0.017 0.000 0.809 23 L CB 0.574 42.624 42.059 -0.015 0.000 1.364 23 L HN 0.462 nan 8.230 nan 0.000 0.236 24 E N 1.151 121.345 120.200 -0.009 0.000 2.222 24 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 24 E C -0.607 176.005 176.600 0.021 0.000 0.884 24 E CA -0.091 56.314 56.400 0.008 0.000 0.764 24 E CB 2.489 32.197 29.700 0.013 0.000 1.169 24 E HN 0.729 nan 8.360 nan 0.000 0.413 25 T N -0.245 114.337 114.554 0.046 0.000 2.654 25 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 25 T C -2.945 171.804 174.700 0.082 0.000 1.656 25 T CA -1.552 60.591 62.100 0.072 0.000 0.971 25 T CB 0.821 69.714 68.868 0.041 0.000 1.811 25 T HN 0.085 nan 8.240 nan 0.000 0.483 26 P HA 0.451 nan 4.420 nan 0.000 0.274 26 P C 0.187 177.503 177.300 0.026 0.000 1.246 26 P CA 0.099 63.225 63.100 0.043 0.000 0.795 26 P CB 0.280 31.994 31.700 0.024 0.000 1.006 27 V N -0.278 119.646 119.914 0.017 0.000 5.658 27 V HA -0.227 3.893 4.120 -0.000 0.000 0.312 27 V C 1.090 177.185 176.094 0.001 0.000 0.480 27 V CA 2.150 64.453 62.300 0.004 0.000 0.684 27 V CB -2.656 29.163 31.823 -0.007 0.000 0.426 27 V HN 1.020 nan 8.190 nan 0.000 1.241 28 T N -4.973 109.587 114.554 0.009 0.000 3.336 28 T HA 0.406 4.756 4.350 -0.000 0.000 0.273 28 T C 0.302 175.004 174.700 0.003 0.000 0.932 28 T CA 0.781 62.878 62.100 -0.006 0.000 0.995 28 T CB 1.363 70.231 68.868 -0.001 0.000 1.213 28 T HN 1.866 nan 8.240 nan 0.000 0.502 29 S N 0.997 116.718 115.700 0.036 0.000 2.194 29 S HA 0.562 5.032 4.470 -0.000 0.000 0.249 29 S C -0.791 173.849 174.600 0.067 0.000 0.777 29 S CA -0.236 58.001 58.200 0.061 0.000 0.947 29 S CB 0.296 63.531 63.200 0.057 0.000 1.282 29 S HN 1.492 nan 8.310 nan 0.000 0.383 30 S N 1.495 117.237 115.700 0.070 0.000 2.558 30 S HA 0.734 5.204 4.470 -0.000 0.000 0.277 30 S C -2.519 172.106 174.600 0.041 0.000 1.143 30 S CA -1.034 57.187 58.200 0.035 0.000 0.865 30 S CB 1.207 64.413 63.200 0.009 0.000 1.102 30 S HN 0.269 nan 8.310 nan 0.000 0.454 31 P HA -0.164 nan 4.420 nan 0.000 0.217 31 P C 1.501 178.799 177.300 -0.004 0.000 1.162 31 P CA 1.007 64.099 63.100 -0.013 0.000 0.901 31 P CB -0.146 31.518 31.700 -0.061 0.000 0.793 32 L N -0.877 120.341 121.223 -0.009 0.000 2.661 32 L HA -0.078 4.261 4.340 -0.000 0.000 0.236 32 L C 1.221 178.126 176.870 0.059 0.000 1.176 32 L CA 1.509 56.352 54.840 0.005 0.000 0.836 32 L CB -1.210 40.848 42.059 -0.002 0.000 0.960 32 L HN 0.192 nan 8.230 nan 0.000 0.455 33 I N -2.796 117.837 120.570 0.105 0.000 5.424 33 I HA -0.202 3.968 4.170 -0.000 0.000 0.276 33 I C 1.573 177.898 176.117 0.347 0.000 1.812 33 I CA 0.182 61.616 61.300 0.223 0.000 2.014 33 I CB -1.533 36.576 38.000 0.181 0.000 3.340 33 I HN 0.079 nan 8.210 nan 0.000 0.176 34 A N 0.941 123.904 122.820 0.238 0.000 1.969 34 A HA -0.302 4.018 4.320 -0.000 0.000 0.223 34 A C 1.635 179.410 177.584 0.317 0.000 1.218 34 A CA 2.821 54.994 52.037 0.226 0.000 0.667 34 A CB -0.831 18.267 19.000 0.164 0.000 0.826 34 A HN 0.856 nan 8.150 nan 0.000 0.472 35 W N -1.161 120.210 121.300 0.118 0.000 2.041 35 W HA -0.400 4.260 4.660 -0.000 0.000 0.335 35 W C 1.679 178.258 176.519 0.100 0.000 1.454 35 W CA 2.641 60.041 57.345 0.091 0.000 1.618 35 W CB -0.899 28.592 29.460 0.051 0.000 1.039 35 W HN 0.521 nan 8.180 nan 0.000 0.500 36 Y N -0.483 119.917 120.300 0.166 0.000 1.993 36 Y HA -0.322 4.227 4.550 -0.000 0.000 0.237 36 Y C 2.269 178.133 175.900 -0.060 0.000 1.071 36 Y CA 2.217 60.331 58.100 0.022 0.000 1.046 36 Y CB -1.275 37.239 38.460 0.090 0.000 0.949 36 Y HN -0.307 nan 8.280 nan 0.000 0.497 37 L N 0.540 121.918 121.223 0.258 0.000 5.377 37 L HA -0.208 4.132 4.340 -0.000 0.000 0.273 37 L C 0.535 177.476 176.870 0.117 0.000 1.422 37 L CA 1.650 56.583 54.840 0.155 0.000 0.757 37 L CB -2.302 39.830 42.059 0.122 0.000 1.309 37 L HN 0.317 nan 8.230 nan 0.000 0.391 38 S N -1.628 114.071 115.700 -0.001 0.000 2.927 38 S HA 0.125 4.594 4.470 -0.000 0.000 0.246 38 S C 1.115 175.575 174.600 -0.234 0.000 0.907 38 S CA -0.412 57.743 58.200 -0.075 0.000 1.326 38 S CB 0.341 63.506 63.200 -0.058 0.000 1.216 38 S HN 0.432 nan 8.310 nan 0.000 0.652 39 N N 1.177 119.717 118.700 -0.267 0.000 2.149 39 N HA 0.214 4.954 4.740 -0.000 0.000 0.229 39 N C -0.130 175.293 175.510 -0.146 0.000 1.284 39 N CA 0.157 53.044 53.050 -0.272 0.000 0.864 39 N CB 0.602 38.812 38.487 -0.461 0.000 1.169 39 N HN 0.375 nan 8.380 nan 0.000 0.478 40 L N 0.641 121.809 121.223 -0.091 0.000 2.395 40 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 40 L C -1.274 175.606 176.870 0.017 0.000 1.133 40 L CA -1.396 53.448 54.840 0.007 0.000 0.812 40 L CB -0.316 41.783 42.059 0.067 0.000 1.125 40 L HN -0.238 nan 8.230 nan 0.000 0.452 41 P HA -0.396 nan 4.420 nan 0.000 0.223 41 P C 1.325 178.632 177.300 0.012 0.000 1.153 41 P CA 2.048 65.151 63.100 0.005 0.000 0.832 41 P CB -0.166 31.526 31.700 -0.014 0.000 0.762 42 A N -0.975 121.872 122.820 0.045 0.000 2.807 42 A HA -0.273 4.046 4.320 -0.000 0.000 0.224 42 A C 1.906 179.571 177.584 0.136 0.000 1.191 42 A CA 2.118 54.204 52.037 0.082 0.000 1.069 42 A CB -1.722 17.337 19.000 0.097 0.000 0.647 42 A HN 0.299 nan 8.150 nan 0.000 0.512 43 Y N -1.828 118.461 120.300 -0.019 0.000 3.115 43 Y HA 0.312 4.862 4.550 -0.000 0.000 0.252 43 Y C 2.174 178.058 175.900 -0.026 0.000 0.907 43 Y CA 0.471 58.561 58.100 -0.016 0.000 1.261 43 Y CB 0.188 38.646 38.460 -0.003 0.000 1.128 43 Y HN 0.638 nan 8.280 nan 0.000 0.541 44 R N -1.063 119.187 120.500 -0.417 0.000 1.408 44 R HA -0.382 3.958 4.340 -0.000 0.000 0.053 44 R C 0.731 176.776 176.300 -0.426 0.000 0.951 44 R CA 2.842 58.674 56.100 -0.447 0.000 1.922 44 R CB -1.688 28.494 30.300 -0.196 0.000 0.338 44 R HN 0.926 nan 8.270 nan 0.000 0.706 45 T N -3.389 111.038 114.554 -0.211 0.000 8.340 45 T HA -0.134 4.216 4.350 -0.000 0.000 0.310 45 T C 0.744 175.398 174.700 -0.076 0.000 2.060 45 T CA 2.122 64.157 62.100 -0.108 0.000 3.457 45 T CB -1.724 67.074 68.868 -0.117 0.000 1.512 45 T HN 1.786 nan 8.240 nan 0.000 0.641 46 A N -0.657 122.108 122.820 -0.092 0.000 5.581 46 A HA 0.098 4.418 4.320 -0.000 0.000 0.286 46 A C 0.503 178.059 177.584 -0.046 0.000 2.048 46 A CA 1.451 53.447 52.037 -0.068 0.000 0.715 46 A CB -1.334 17.631 19.000 -0.058 0.000 1.192 46 A HN 2.052 nan 8.150 nan 0.000 0.364 47 V N -0.040 119.854 119.914 -0.033 0.000 2.971 47 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 47 V C -0.539 175.553 176.094 -0.005 0.000 1.470 47 V CA 1.004 63.294 62.300 -0.017 0.000 0.966 47 V CB 1.558 33.373 31.823 -0.013 0.000 1.156 47 V HN 3.050 nan 8.190 nan 0.000 0.441 48 N N 6.535 125.238 118.700 0.004 0.000 2.493 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.300 48 N C -2.089 173.452 175.510 0.052 0.000 1.407 48 N CA 0.991 54.056 53.050 0.025 0.000 0.656 48 N CB -0.220 38.282 38.487 0.026 0.000 0.995 48 N HN 0.461 nan 8.380 nan 0.000 0.497 49 P HA -0.262 nan 4.420 nan 0.000 0.227 49 P C 1.706 179.148 177.300 0.238 0.000 0.988 49 P CA 1.489 64.693 63.100 0.173 0.000 1.033 49 P CB -0.066 31.730 31.700 0.161 0.000 0.631 50 L N -2.093 119.251 121.223 0.200 0.000 2.542 50 L HA -0.278 4.062 4.340 -0.000 0.000 0.239 50 L C 2.221 179.149 176.870 0.097 0.000 1.492 50 L CA 1.900 56.808 54.840 0.112 0.000 0.776 50 L CB -1.844 40.266 42.059 0.085 0.000 1.200 50 L HN 0.272 nan 8.230 nan 0.000 0.399 51 L N -0.112 121.157 121.223 0.077 0.000 2.834 51 L HA -0.117 4.223 4.340 -0.000 0.000 0.252 51 L C 2.159 179.080 176.870 0.084 0.000 1.152 51 L CA 1.281 56.154 54.840 0.056 0.000 0.898 51 L CB -0.908 41.169 42.059 0.030 0.000 1.078 51 L HN 0.372 nan 8.230 nan 0.000 0.439 52 R N -1.182 119.415 120.500 0.162 0.000 2.121 52 R HA 0.123 4.463 4.340 -0.000 0.000 0.206 52 R C 1.730 178.226 176.300 0.328 0.000 1.094 52 R CA 0.932 57.157 56.100 0.209 0.000 1.055 52 R CB -0.004 30.391 30.300 0.158 0.000 0.964 52 R HN 0.394 nan 8.270 nan 0.000 0.473 53 G N 0.053 109.138 108.800 0.474 0.000 3.062 53 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.228 53 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.228 53 G C 1.068 175.761 174.900 -0.346 0.000 1.094 53 G CA -0.201 44.871 45.100 -0.047 0.000 0.782 53 G HN 0.096 nan 8.290 nan 0.000 0.541 54 V N 1.586 121.384 119.914 -0.192 0.000 2.794 54 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 54 V C 2.652 178.730 176.094 -0.026 0.000 1.103 54 V CA 2.864 65.104 62.300 -0.101 0.000 1.125 54 V CB -0.048 31.742 31.823 -0.056 0.000 0.702 54 V HN 0.764 nan 8.190 nan 0.000 0.494 55 E N 0.254 120.468 120.200 0.022 0.000 2.072 55 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 55 E C 2.158 178.846 176.600 0.146 0.000 0.982 55 E CA 2.066 58.521 56.400 0.092 0.000 0.803 55 E CB -0.715 29.045 29.700 0.099 0.000 0.755 55 E HN 0.520 nan 8.360 nan 0.000 0.453 56 V N 0.372 120.358 119.914 0.121 0.000 2.233 56 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 56 V C 2.344 178.602 176.094 0.273 0.000 1.050 56 V CA 2.228 64.647 62.300 0.199 0.000 1.010 56 V CB -1.614 30.239 31.823 0.050 0.000 0.637 56 V HN 0.346 nan 8.190 nan 0.000 0.444 57 G N 0.435 109.347 108.800 0.186 0.000 2.514 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 57 G C 1.628 176.592 174.900 0.107 0.000 1.198 57 G CA 1.315 46.462 45.100 0.079 0.000 0.780 57 G HN 0.450 nan 8.290 nan 0.000 0.565 58 L N 0.942 122.258 121.223 0.155 0.000 2.010 58 L HA -0.255 4.085 4.340 -0.000 0.000 0.219 58 L C 3.214 180.468 176.870 0.639 0.000 1.077 58 L CA 2.715 57.770 54.840 0.359 0.000 0.773 58 L CB -1.138 41.077 42.059 0.261 0.000 0.892 58 L HN 0.371 nan 8.230 nan 0.000 0.436 59 A N -2.193 120.893 122.820 0.444 0.000 1.898 59 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 59 A C 2.106 179.489 177.584 -0.335 0.000 1.183 59 A CA 0.915 53.082 52.037 0.217 0.000 0.622 59 A CB -0.758 18.349 19.000 0.179 0.000 0.824 59 A HN 0.545 nan 8.150 nan 0.000 0.444 60 H N -0.571 118.444 119.070 -0.093 0.000 2.457 60 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 60 H C 2.321 177.565 175.328 -0.140 0.000 1.064 60 H CA 1.100 57.106 56.048 -0.070 0.000 1.330 60 H CB -0.032 29.866 29.762 0.227 0.000 1.395 60 H HN 0.523 nan 8.280 nan 0.000 0.541 61 G N 1.093 109.862 108.800 -0.051 0.000 2.505 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 61 G C 1.531 176.366 174.900 -0.109 0.000 1.237 61 G CA 0.860 45.917 45.100 -0.071 0.000 0.802 61 G HN 0.477 nan 8.290 nan 0.000 0.549 62 F N 0.502 120.333 119.950 -0.198 0.000 2.250 62 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 62 F C 2.110 177.824 175.800 -0.143 0.000 1.077 62 F CA 0.542 58.406 58.000 -0.228 0.000 1.348 62 F CB -0.579 38.172 39.000 -0.415 0.000 1.040 62 F HN 0.088 nan 8.300 nan 0.000 0.509 63 L N 0.098 120.932 121.223 -0.649 0.000 2.456 63 L HA -0.217 4.123 4.340 -0.000 0.000 0.225 63 L C 1.341 178.111 176.870 -0.167 0.000 1.142 63 L CA 0.750 55.321 54.840 -0.447 0.000 0.796 63 L CB -0.169 41.566 42.059 -0.540 0.000 0.920 63 L HN 0.321 nan 8.230 nan 0.000 0.446 64 L N -2.524 118.648 121.223 -0.085 0.000 2.701 64 L HA 0.057 4.397 4.340 -0.000 0.000 0.238 64 L C 1.880 178.821 176.870 0.117 0.000 1.106 64 L CA 0.608 55.483 54.840 0.059 0.000 0.898 64 L CB -0.117 42.012 42.059 0.116 0.000 1.188 64 L HN -0.073 nan 8.230 nan 0.000 0.508 65 V N 0.287 120.220 119.914 0.030 0.000 2.680 65 V HA -0.331 3.789 4.120 -0.000 0.000 0.267 65 V C 1.898 178.039 176.094 0.079 0.000 1.137 65 V CA 2.082 64.413 62.300 0.051 0.000 1.143 65 V CB -0.646 31.216 31.823 0.065 0.000 0.711 65 V HN 0.519 nan 8.190 nan 0.000 0.490 66 G N 0.413 109.272 108.800 0.098 0.000 2.561 66 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 66 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 66 G C -0.737 174.226 174.900 0.106 0.000 1.510 66 G CA 0.685 45.833 45.100 0.079 0.000 0.941 66 G HN 0.522 nan 8.290 nan 0.000 0.478 67 P HA -0.006 nan 4.420 nan 0.000 0.261 67 P C -0.263 177.011 177.300 -0.043 0.000 1.288 67 P CA 0.578 63.688 63.100 0.018 0.000 0.751 67 P CB -0.416 31.276 31.700 -0.014 0.000 1.103 68 F N -0.787 119.161 119.950 -0.003 0.000 2.750 68 F HA 0.109 4.635 4.527 -0.000 0.000 0.297 68 F C 1.495 177.294 175.800 -0.001 0.000 1.138 68 F CA -0.006 57.997 58.000 0.005 0.000 1.346 68 F CB 0.431 39.439 39.000 0.014 0.000 0.965 68 F HN -0.231 nan 8.300 nan 0.000 0.514 69 V N -2.095 117.871 119.914 0.088 0.000 5.573 69 V HA -0.020 4.099 4.120 -0.000 0.000 0.108 69 V C 1.792 177.894 176.094 0.014 0.000 1.080 69 V CA -0.521 61.809 62.300 0.050 0.000 1.086 69 V CB -0.064 31.776 31.823 0.029 0.000 1.574 69 V HN -0.170 nan 8.190 nan 0.000 0.634 70 K N 0.978 121.380 120.400 0.004 0.000 2.147 70 K HA 0.075 4.394 4.320 -0.000 0.000 0.205 70 K C 0.869 177.462 176.600 -0.011 0.000 1.049 70 K CA 1.300 57.585 56.287 -0.003 0.000 0.936 70 K CB -0.160 32.337 32.500 -0.004 0.000 0.722 70 K HN 0.552 nan 8.250 nan 0.000 0.446 71 A N -0.341 122.468 122.820 -0.018 0.000 2.354 71 A HA 0.478 4.798 4.320 -0.000 0.000 0.269 71 A C 0.926 178.475 177.584 -0.058 0.000 1.109 71 A CA 0.447 52.461 52.037 -0.038 0.000 0.800 71 A CB 0.574 19.545 19.000 -0.049 0.000 1.045 71 A HN 0.476 nan 8.150 nan 0.000 0.489 72 G N 1.674 110.437 108.800 -0.062 0.000 4.391 72 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.210 72 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.210 72 G C -0.563 174.307 174.900 -0.049 0.000 1.547 72 G CA 0.730 45.784 45.100 -0.077 0.000 1.103 72 G HN 1.069 nan 8.290 nan 0.000 0.637 73 P HA 0.435 nan 4.420 nan 0.000 0.515 73 P C 1.208 178.506 177.300 -0.003 0.000 0.871 73 P CA 0.626 63.716 63.100 -0.017 0.000 2.389 73 P CB 0.390 32.083 31.700 -0.012 0.000 1.130 74 L N -1.248 119.979 121.223 0.007 0.000 3.135 74 L HA 0.397 4.736 4.340 -0.000 0.000 0.279 74 L C 1.270 178.150 176.870 0.018 0.000 1.200 74 L CA -0.478 54.372 54.840 0.017 0.000 1.016 74 L CB 0.209 42.288 42.059 0.033 0.000 1.391 74 L HN -0.222 nan 8.230 nan 0.000 0.588 75 R N 1.382 121.888 120.500 0.010 0.000 3.649 75 R HA -0.282 4.058 4.340 -0.000 0.000 0.501 75 R C -0.020 176.288 176.300 0.012 0.000 0.270 75 R CA 2.455 58.559 56.100 0.007 0.000 1.034 75 R CB -1.119 29.182 30.300 0.003 0.000 0.713 75 R HN 0.397 nan 8.270 nan 0.000 0.438 76 N N -0.397 118.310 118.700 0.011 0.000 2.362 76 N HA 0.572 5.312 4.740 -0.000 0.000 0.298 76 N C -0.768 174.757 175.510 0.024 0.000 1.048 76 N CA -0.067 52.991 53.050 0.014 0.000 0.858 76 N CB 2.299 40.790 38.487 0.006 0.000 1.218 76 N HN 0.560 nan 8.380 nan 0.000 0.488 77 T N -1.038 113.537 114.554 0.034 0.000 2.648 77 T HA 0.154 4.504 4.350 -0.000 0.000 0.300 77 T C -1.537 173.201 174.700 0.064 0.000 1.751 77 T CA -0.646 61.482 62.100 0.046 0.000 0.959 77 T CB 0.327 69.224 68.868 0.048 0.000 1.888 77 T HN 0.467 nan 8.240 nan 0.000 0.480 78 E N 0.039 120.288 120.200 0.081 0.000 2.422 78 E HA 0.307 4.657 4.350 -0.000 0.000 0.260 78 E C 0.022 176.741 176.600 0.199 0.000 1.108 78 E CA 1.022 57.494 56.400 0.119 0.000 0.943 78 E CB -0.113 29.674 29.700 0.144 0.000 0.961 78 E HN 0.744 nan 8.360 nan 0.000 0.443 79 Y N 0.050 120.367 120.300 0.029 0.000 4.936 79 Y HA -0.375 4.174 4.550 -0.000 0.000 0.260 79 Y C 0.195 176.121 175.900 0.042 0.000 0.928 79 Y CA 1.455 59.576 58.100 0.034 0.000 1.869 79 Y CB -1.578 36.901 38.460 0.032 0.000 1.344 79 Y HN 0.658 nan 8.280 nan 0.000 0.521 80 A N -1.051 121.850 122.820 0.136 0.000 2.079 80 A HA 0.549 4.868 4.320 -0.000 0.000 0.148 80 A C 1.141 178.772 177.584 0.079 0.000 1.548 80 A CA 0.004 52.102 52.037 0.103 0.000 2.766 80 A CB -0.917 18.115 19.000 0.053 0.000 2.916 80 A HN 0.635 nan 8.150 nan 0.000 1.242 81 G N 0.822 109.656 108.800 0.057 0.000 3.352 81 G HA2 0.443 4.403 3.960 -0.000 0.000 0.236 81 G HA3 0.443 4.403 3.960 -0.000 0.000 0.236 81 G C 0.754 175.705 174.900 0.085 0.000 1.324 81 G CA 1.190 46.324 45.100 0.056 0.000 1.404 81 G HN 1.409 nan 8.290 nan 0.000 0.542 82 A N -0.147 122.726 122.820 0.088 0.000 2.235 82 A HA 0.643 4.962 4.320 -0.000 0.000 0.208 82 A C 1.742 179.393 177.584 0.110 0.000 1.172 82 A CA 0.565 52.664 52.037 0.104 0.000 0.786 82 A CB -0.125 18.937 19.000 0.103 0.000 0.804 82 A HN 0.800 nan 8.150 nan 0.000 0.479 83 A N -1.653 121.221 122.820 0.089 0.000 2.507 83 A HA 0.449 4.768 4.320 -0.000 0.000 0.235 83 A C 1.605 179.222 177.584 0.055 0.000 1.070 83 A CA 0.823 52.895 52.037 0.058 0.000 0.768 83 A CB -0.250 18.752 19.000 0.004 0.000 1.011 83 A HN 1.864 nan 8.150 nan 0.000 0.502 84 G N -0.746 108.073 108.800 0.033 0.000 2.792 84 G HA2 0.011 3.970 3.960 -0.000 0.000 0.201 84 G HA3 0.011 3.970 3.960 -0.000 0.000 0.201 84 G C 0.514 175.432 174.900 0.029 0.000 1.322 84 G CA 0.723 45.880 45.100 0.095 0.000 0.910 84 G HN 2.398 nan 8.290 nan 0.000 0.535 85 S N 0.886 116.588 115.700 0.003 0.000 2.777 85 S HA 0.589 5.058 4.470 -0.000 0.000 0.140 85 S C 0.581 175.132 174.600 -0.081 0.000 1.233 85 S CA -0.403 57.733 58.200 -0.107 0.000 1.157 85 S CB -0.366 62.797 63.200 -0.062 0.000 1.600 85 S HN 0.482 nan 8.310 nan 0.000 0.432 86 L N 2.482 123.654 121.223 -0.085 0.000 2.557 86 L HA 0.478 4.818 4.340 -0.000 0.000 0.153 86 L C 2.643 179.515 176.870 0.003 0.000 1.415 86 L CA 1.342 56.199 54.840 0.028 0.000 2.707 86 L CB -1.478 40.668 42.059 0.145 0.000 2.796 86 L HN 0.703 nan 8.230 nan 0.000 0.799 87 A N -0.307 122.560 122.820 0.078 0.000 2.285 87 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 87 A C 2.134 179.716 177.584 -0.003 0.000 1.188 87 A CA 1.301 53.388 52.037 0.084 0.000 0.707 87 A CB -0.875 18.220 19.000 0.158 0.000 0.771 87 A HN 0.680 nan 8.150 nan 0.000 0.488 88 A N -0.230 122.430 122.820 -0.267 0.000 2.032 88 A HA 0.079 4.399 4.320 -0.000 0.000 0.221 88 A C 2.377 179.741 177.584 -0.366 0.000 1.165 88 A CA 2.010 53.550 52.037 -0.828 0.000 0.645 88 A CB -0.753 17.528 19.000 -1.199 0.000 0.807 88 A HN 1.028 nan 8.150 nan 0.000 0.453 89 A N -0.415 122.295 122.820 -0.183 0.000 1.825 89 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 89 A C 2.557 180.147 177.584 0.009 0.000 1.206 89 A CA 1.891 53.878 52.037 -0.083 0.000 0.609 89 A CB -1.694 17.270 19.000 -0.060 0.000 0.851 89 A HN 0.952 nan 8.150 nan 0.000 0.445 90 G N 0.163 108.987 108.800 0.040 0.000 2.703 90 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.222 90 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.222 90 G C 1.119 176.099 174.900 0.134 0.000 1.183 90 G CA 1.403 46.561 45.100 0.097 0.000 0.775 90 G HN 0.515 nan 8.290 nan 0.000 0.615 91 L N 0.767 122.092 121.223 0.171 0.000 2.737 91 L HA 0.305 4.645 4.340 -0.000 0.000 0.236 91 L C 1.652 178.655 176.870 0.222 0.000 1.219 91 L CA -0.544 54.438 54.840 0.237 0.000 1.021 91 L CB -0.035 42.246 42.059 0.371 0.000 1.291 91 L HN 0.172 nan 8.230 nan 0.000 0.470 92 V N 0.491 120.500 119.914 0.158 0.000 2.913 92 V HA -0.073 4.047 4.120 -0.000 0.000 0.193 92 V C 2.202 178.432 176.094 0.227 0.000 1.208 92 V CA 1.298 63.715 62.300 0.194 0.000 1.335 92 V CB 1.022 32.908 31.823 0.106 0.000 1.011 92 V HN 0.276 nan 8.190 nan 0.000 0.493 93 V N -0.377 119.700 119.914 0.270 0.000 1.630 93 V HA -0.344 3.776 4.120 -0.000 0.000 0.029 93 V C 1.225 177.409 176.094 0.151 0.000 0.455 93 V CA 2.727 65.173 62.300 0.243 0.000 1.492 93 V CB -2.139 29.821 31.823 0.229 0.000 1.771 93 V HN 0.614 nan 8.190 nan 0.000 0.743 94 I N -2.710 117.963 120.570 0.173 0.000 4.244 94 I HA 0.252 4.421 4.170 -0.000 0.000 0.318 94 I C 1.842 178.066 176.117 0.178 0.000 1.282 94 I CA 0.471 61.856 61.300 0.142 0.000 1.276 94 I CB 0.053 38.125 38.000 0.120 0.000 1.183 94 I HN 0.359 nan 8.210 nan 0.000 0.431 95 L N 1.072 122.442 121.223 0.246 0.000 2.551 95 L HA 0.044 4.384 4.340 -0.000 0.000 0.228 95 L C 1.779 178.894 176.870 0.408 0.000 1.153 95 L CA 1.513 56.530 54.840 0.296 0.000 0.851 95 L CB -0.341 41.962 42.059 0.407 0.000 0.959 95 L HN 0.109 nan 8.230 nan 0.000 0.451 96 S N -2.409 113.515 115.700 0.374 0.000 2.549 96 S HA 0.124 4.594 4.470 -0.000 0.000 0.225 96 S C 1.399 176.086 174.600 0.145 0.000 1.039 96 S CA -0.183 58.248 58.200 0.386 0.000 0.942 96 S CB 0.261 63.705 63.200 0.406 0.000 0.881 96 S HN 0.268 nan 8.310 nan 0.000 0.503 97 M N 2.123 121.797 119.600 0.123 0.000 2.119 97 M HA 0.118 4.598 4.480 -0.000 0.000 0.230 97 M C 2.257 178.644 176.300 0.144 0.000 1.199 97 M CA 1.067 56.424 55.300 0.096 0.000 1.142 97 M CB -1.442 31.199 32.600 0.067 0.000 1.151 97 M HN 0.385 nan 8.290 nan 0.000 0.439 98 C N 1.436 120.815 119.300 0.132 0.000 2.246 98 C HA -0.289 4.171 4.460 -0.000 0.000 0.229 98 C C 2.547 177.655 174.990 0.197 0.000 1.017 98 C CA 2.177 61.274 59.018 0.132 0.000 1.876 98 C CB -1.649 26.162 27.740 0.117 0.000 1.874 98 C HN 0.690 nan 8.230 nan 0.000 0.387 99 L N 1.066 122.446 121.223 0.262 0.000 2.622 99 L HA 0.089 4.429 4.340 -0.000 0.000 0.233 99 L C 2.361 179.557 176.870 0.543 0.000 1.156 99 L CA 2.110 57.239 54.840 0.481 0.000 0.866 99 L CB -0.734 41.607 42.059 0.470 0.000 0.980 99 L HN 0.839 nan 8.230 nan 0.000 0.448 100 T N -4.958 109.796 114.554 0.334 0.000 3.134 100 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 100 T C 1.224 176.040 174.700 0.193 0.000 1.027 100 T CA -0.027 62.245 62.100 0.286 0.000 0.913 100 T CB 0.073 69.054 68.868 0.188 0.000 1.046 100 T HN 0.015 nan 8.240 nan 0.000 0.553 101 M N -0.254 119.453 119.600 0.179 0.000 2.308 101 M HA 0.444 4.923 4.480 -0.000 0.000 0.269 101 M C 1.046 177.409 176.300 0.105 0.000 1.040 101 M CA -0.538 54.827 55.300 0.109 0.000 1.024 101 M CB -0.287 32.353 32.600 0.066 0.000 1.465 101 M HN 0.449 nan 8.290 nan 0.000 0.517 102 Y N 0.772 121.078 120.300 0.011 0.000 2.089 102 Y HA -0.036 4.513 4.550 -0.000 0.000 0.282 102 Y C 1.459 177.204 175.900 -0.258 0.000 1.139 102 Y CA 0.694 58.728 58.100 -0.110 0.000 1.123 102 Y CB -0.272 38.134 38.460 -0.089 0.000 0.980 102 Y HN 0.237 nan 8.280 nan 0.000 0.493 103 G N 1.288 110.069 108.800 -0.033 0.000 2.759 103 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.325 103 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.325 103 G C -0.099 174.680 174.900 -0.200 0.000 0.312 103 G CA 1.363 46.358 45.100 -0.175 0.000 1.249 103 G HN 0.695 nan 8.290 nan 0.000 0.331 104 I N -0.518 119.893 120.570 -0.266 0.000 5.473 104 I HA 0.118 4.288 4.170 -0.000 0.000 0.357 104 I C 1.571 177.520 176.117 -0.280 0.000 1.098 104 I CA 0.300 61.369 61.300 -0.384 0.000 1.647 104 I CB -0.148 37.709 38.000 -0.239 0.000 2.069 104 I HN 0.307 nan 8.210 nan 0.000 0.703 105 A N 1.519 124.273 122.820 -0.110 0.000 3.012 105 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 105 A C 0.279 177.709 177.584 -0.256 0.000 1.338 105 A CA 0.476 52.469 52.037 -0.074 0.000 0.981 105 A CB -0.462 18.680 19.000 0.237 0.000 1.091 105 A HN 0.331 nan 8.150 nan 0.000 0.602 106 S N -0.933 114.615 115.700 -0.254 0.000 2.605 106 S HA 0.576 5.045 4.470 -0.000 0.000 0.324 106 S C -1.179 173.468 174.600 0.078 0.000 0.978 106 S CA -0.478 57.619 58.200 -0.171 0.000 0.864 106 S CB -0.202 62.754 63.200 -0.406 0.000 1.095 106 S HN 0.455 nan 8.310 nan 0.000 0.460 107 F N 2.096 121.991 119.950 -0.092 0.000 2.604 107 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 107 F C 0.287 176.073 175.800 -0.024 0.000 1.136 107 F CA -0.778 57.191 58.000 -0.051 0.000 0.989 107 F CB 2.263 41.236 39.000 -0.043 0.000 1.258 107 F HN 0.860 nan 8.300 nan 0.000 0.451 108 K N 1.133 121.494 120.400 -0.065 0.000 2.813 108 K HA 0.127 4.447 4.320 -0.000 0.000 0.172 108 K C -0.317 176.193 176.600 -0.151 0.000 2.133 108 K CA 0.430 56.665 56.287 -0.086 0.000 1.411 108 K CB 0.358 32.853 32.500 -0.009 0.000 2.404 108 K HN 0.543 nan 8.250 nan 0.000 0.565 109 E N -1.145 118.975 120.200 -0.133 0.000 4.092 109 E HA -0.066 4.284 4.350 -0.000 0.000 0.347 109 E C -0.619 175.952 176.600 -0.047 0.000 0.725 109 E CA 0.825 57.158 56.400 -0.111 0.000 1.392 109 E CB -1.170 28.435 29.700 -0.159 0.000 1.719 109 E HN 0.482 nan 8.360 nan 0.000 0.383 110 G N 0.003 108.792 108.800 -0.019 0.000 2.556 110 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 110 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 110 G C -1.599 173.309 174.900 0.013 0.000 1.516 110 G CA -0.861 44.239 45.100 -0.001 0.000 0.824 110 G HN -0.041 nan 8.290 nan 0.000 0.535 111 E N 1.996 122.208 120.200 0.019 0.000 2.437 111 E HA 0.342 4.692 4.350 -0.000 0.000 0.238 111 E C -1.563 175.048 176.600 0.019 0.000 0.969 111 E CA -1.450 54.965 56.400 0.025 0.000 0.759 111 E CB 2.185 31.907 29.700 0.037 0.000 1.283 111 E HN 0.300 nan 8.360 nan 0.000 0.416 112 P HA -0.293 nan 4.420 nan 0.000 0.209 112 P C 1.084 178.390 177.300 0.011 0.000 1.167 112 P CA 1.743 64.849 63.100 0.010 0.000 0.941 112 P CB 0.281 31.986 31.700 0.008 0.000 0.787 113 S N -4.392 111.314 115.700 0.011 0.000 3.448 113 S HA 0.238 4.707 4.470 -0.000 0.000 0.254 113 S C 1.100 175.704 174.600 0.007 0.000 1.102 113 S CA 0.198 58.405 58.200 0.011 0.000 0.797 113 S CB 0.717 63.927 63.200 0.017 0.000 0.891 113 S HN 0.104 nan 8.310 nan 0.000 0.474 114 I N -0.187 120.386 120.570 0.004 0.000 3.489 114 I HA 0.186 4.356 4.170 -0.000 0.000 0.389 114 I C 0.821 176.939 176.117 0.002 0.000 0.726 114 I CA 0.999 62.303 61.300 0.005 0.000 1.082 114 I CB -0.292 37.713 38.000 0.009 0.000 3.541 114 I HN 0.448 nan 8.210 nan 0.000 0.974 115 A N 1.410 124.229 122.820 -0.001 0.000 2.080 115 A HA 0.571 4.890 4.320 -0.000 0.000 0.211 115 A C -1.506 176.075 177.584 -0.005 0.000 1.708 115 A CA 0.403 52.439 52.037 -0.002 0.000 0.825 115 A CB -1.032 17.968 19.000 -0.001 0.000 1.261 115 A HN 0.356 nan 8.150 nan 0.000 0.573 116 P HA 0.695 nan 4.420 nan 0.000 0.284 116 P C 0.555 177.852 177.300 -0.004 0.000 1.287 116 P CA 0.174 63.270 63.100 -0.006 0.000 0.824 116 P CB 1.077 32.771 31.700 -0.009 0.000 1.180 117 A N 0.124 122.942 122.820 -0.003 0.000 2.918 117 A HA -0.076 4.243 4.320 -0.000 0.000 0.167 117 A C 1.496 179.079 177.584 -0.002 0.000 1.069 117 A CA 1.398 53.434 52.037 -0.002 0.000 0.981 117 A CB -1.401 17.598 19.000 -0.001 0.000 0.875 117 A HN 0.523 nan 8.150 nan 0.000 0.559 118 L N -3.263 117.959 121.223 -0.001 0.000 2.370 118 L HA 0.301 4.641 4.340 -0.000 0.000 0.191 118 L C 1.644 178.513 176.870 -0.002 0.000 1.203 118 L CA 2.875 57.714 54.840 -0.001 0.000 0.825 118 L CB -0.237 41.822 42.059 -0.000 0.000 1.048 118 L HN 0.617 nan 8.230 nan 0.000 0.487 119 T N -1.826 112.727 114.554 -0.002 0.000 3.356 119 T HA 0.184 4.534 4.350 -0.000 0.000 0.268 119 T C 0.102 174.802 174.700 0.000 0.000 0.851 119 T CA -0.264 61.836 62.100 -0.000 0.000 0.801 119 T CB 0.433 69.301 68.868 0.000 0.000 1.240 119 T HN 0.002 nan 8.240 nan 0.000 0.747 120 L N 1.980 123.203 121.223 -0.001 0.000 2.492 120 L HA 0.755 5.094 4.340 -0.000 0.000 0.263 120 L C 0.154 177.023 176.870 -0.003 0.000 1.062 120 L CA -0.406 54.432 54.840 -0.003 0.000 0.817 120 L CB 1.784 43.840 42.059 -0.005 0.000 1.441 120 L HN 0.267 nan 8.230 nan 0.000 0.493 121 T N -2.671 111.880 114.554 -0.005 0.000 2.910 121 T HA 0.546 4.895 4.350 -0.000 0.000 0.287 121 T C 0.368 175.063 174.700 -0.009 0.000 1.050 121 T CA -0.159 61.938 62.100 -0.005 0.000 1.011 121 T CB 1.426 70.293 68.868 -0.003 0.000 1.195 121 T HN 0.966 nan 8.240 nan 0.000 0.540 122 G N 1.982 110.778 108.800 -0.007 0.000 2.221 122 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 122 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 122 G C 0.173 175.069 174.900 -0.007 0.000 1.041 122 G CA 0.088 45.182 45.100 -0.010 0.000 0.807 122 G HN 1.099 nan 8.290 nan 0.000 0.502 123 R N -0.497 120.002 120.500 -0.002 0.000 2.503 123 R HA -0.015 4.324 4.340 -0.000 0.000 0.271 123 R C 1.141 177.443 176.300 0.003 0.000 0.960 123 R CA 0.557 56.657 56.100 0.001 0.000 1.104 123 R CB 0.400 30.702 30.300 0.003 0.000 0.879 123 R HN 0.048 nan 8.270 nan 0.000 0.420 124 K N 1.213 121.616 120.400 0.004 0.000 2.638 124 K HA -0.173 4.147 4.320 -0.000 0.000 0.196 124 K C 0.121 176.729 176.600 0.014 0.000 1.046 124 K CA 1.289 57.581 56.287 0.008 0.000 0.925 124 K CB -0.146 32.360 32.500 0.009 0.000 0.773 124 K HN 0.562 nan 8.250 nan 0.000 0.499 125 K N 0.630 121.038 120.400 0.014 0.000 2.687 125 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 125 K C 0.281 176.893 176.600 0.021 0.000 1.049 125 K CA -0.262 56.037 56.287 0.020 0.000 1.030 125 K CB 0.793 33.303 32.500 0.018 0.000 1.261 125 K HN -0.082 nan 8.250 nan 0.000 0.565 126 Q N 1.117 120.933 119.800 0.027 0.000 2.252 126 Q HA 0.131 4.471 4.340 -0.000 0.000 0.195 126 Q C -1.530 174.497 176.000 0.046 0.000 0.974 126 Q CA -0.025 55.796 55.803 0.030 0.000 0.846 126 Q CB -0.336 28.414 28.738 0.020 0.000 0.943 126 Q HN 0.425 nan 8.270 nan 0.000 0.516 127 P HA -0.121 nan 4.420 nan 0.000 0.198 127 P C -1.063 176.266 177.300 0.050 0.000 0.910 127 P CA 1.260 64.409 63.100 0.082 0.000 1.202 127 P CB -0.333 31.421 31.700 0.090 0.000 1.231 128 D N 0.176 120.602 120.400 0.042 0.000 4.539 128 D HA -0.120 4.520 4.640 -0.000 0.000 0.169 128 D C -0.456 175.857 176.300 0.021 0.000 0.966 128 D CA -0.360 53.657 54.000 0.028 0.000 0.982 128 D CB -0.900 39.914 40.800 0.023 0.000 0.676 128 D HN 0.039 nan 8.370 nan 0.000 0.692 129 Q N 1.161 120.971 119.800 0.016 0.000 2.962 129 Q HA 0.252 4.592 4.340 -0.000 0.000 0.251 129 Q C 0.611 176.619 176.000 0.015 0.000 1.380 129 Q CA 0.347 56.157 55.803 0.012 0.000 0.926 129 Q CB -0.326 28.418 28.738 0.009 0.000 1.704 129 Q HN 0.527 nan 8.270 nan 0.000 0.563 130 L N 0.802 122.034 121.223 0.015 0.000 2.145 130 L HA 0.126 4.466 4.340 -0.000 0.000 0.201 130 L C 0.929 177.812 176.870 0.022 0.000 1.075 130 L CA 0.452 55.301 54.840 0.016 0.000 0.773 130 L CB 0.224 42.290 42.059 0.011 0.000 0.936 130 L HN 0.366 nan 8.230 nan 0.000 0.451 131 Q N 0.224 120.038 119.800 0.023 0.000 2.417 131 Q HA 0.270 4.610 4.340 -0.000 0.000 0.241 131 Q C -0.819 175.209 176.000 0.046 0.000 1.008 131 Q CA 0.059 55.889 55.803 0.045 0.000 0.901 131 Q CB 1.051 29.827 28.738 0.062 0.000 1.259 131 Q HN 0.478 nan 8.270 nan 0.000 0.489 132 S N 0.153 115.904 115.700 0.085 0.000 2.840 132 S HA 0.819 5.288 4.470 -0.000 0.000 0.307 132 S C -1.574 173.095 174.600 0.114 0.000 1.180 132 S CA -0.701 57.549 58.200 0.083 0.000 0.846 132 S CB 1.270 64.511 63.200 0.069 0.000 1.233 132 S HN 0.738 nan 8.310 nan 0.000 0.548 133 A N 0.618 123.517 122.820 0.132 0.000 2.288 133 A HA 0.663 4.983 4.320 -0.000 0.000 0.320 133 A C -0.654 176.967 177.584 0.061 0.000 1.217 133 A CA -0.431 51.696 52.037 0.150 0.000 0.840 133 A CB -0.475 18.684 19.000 0.265 0.000 1.179 133 A HN 0.812 nan 8.150 nan 0.000 0.504 134 D N 1.130 121.596 120.400 0.109 0.000 2.911 134 D HA -0.185 4.455 4.640 -0.000 0.000 0.227 134 D C 0.896 177.252 176.300 0.093 0.000 1.164 134 D CA 2.270 56.322 54.000 0.086 0.000 0.782 134 D CB -1.262 39.552 40.800 0.023 0.000 1.094 134 D HN 0.882 nan 8.370 nan 0.000 0.425 135 G N -1.551 107.334 108.800 0.142 0.000 2.663 135 G HA2 0.078 4.037 3.960 -0.000 0.000 0.200 135 G HA3 0.078 4.037 3.960 -0.000 0.000 0.200 135 G C 0.918 175.943 174.900 0.209 0.000 1.114 135 G CA 0.230 45.410 45.100 0.133 0.000 0.861 135 G HN 0.282 nan 8.290 nan 0.000 0.702 136 W N 1.457 122.768 121.300 0.018 0.000 2.893 136 W HA 0.547 5.207 4.660 -0.000 0.000 0.253 136 W C 0.554 177.127 176.519 0.090 0.000 1.171 136 W CA 0.544 57.893 57.345 0.007 0.000 1.480 136 W CB -0.136 29.284 29.460 -0.068 0.000 0.963 136 W HN 0.185 nan 8.180 nan 0.000 0.637 137 A N 3.774 126.919 122.820 0.543 0.000 2.981 137 A HA 0.372 4.691 4.320 -0.000 0.000 0.280 137 A C 0.871 178.556 177.584 0.167 0.000 1.743 137 A CA 0.875 53.135 52.037 0.372 0.000 1.430 137 A CB -0.836 18.446 19.000 0.469 0.000 1.085 137 A HN 0.316 nan 8.150 nan 0.000 0.597 138 K N 0.125 120.583 120.400 0.095 0.000 1.492 138 K HA -0.099 4.221 4.320 -0.000 0.000 0.105 138 K C 0.115 176.774 176.600 0.099 0.000 2.196 138 K CA 0.330 56.672 56.287 0.093 0.000 0.954 138 K CB -1.467 31.093 32.500 0.099 0.000 2.370 138 K HN 0.362 nan 8.250 nan 0.000 0.332 139 F N 3.096 122.964 119.950 -0.137 0.000 2.234 139 F HA 0.121 4.648 4.527 -0.000 0.000 0.296 139 F C 2.165 177.874 175.800 -0.151 0.000 1.089 139 F CA 2.011 59.891 58.000 -0.200 0.000 1.343 139 F CB 0.026 38.765 39.000 -0.435 0.000 1.040 139 F HN 0.142 nan 8.300 nan 0.000 0.498 140 T N -0.811 113.678 114.554 -0.108 0.000 3.007 140 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 140 T C 1.998 176.749 174.700 0.086 0.000 1.107 140 T CA 1.268 63.352 62.100 -0.026 0.000 1.118 140 T CB -0.747 68.153 68.868 0.052 0.000 0.889 140 T HN 0.388 nan 8.240 nan 0.000 0.506 141 G N -0.471 108.374 108.800 0.074 0.000 2.551 141 G HA2 0.218 4.178 3.960 -0.000 0.000 0.216 141 G HA3 0.218 4.178 3.960 -0.000 0.000 0.216 141 G C 1.411 176.412 174.900 0.169 0.000 1.137 141 G CA 0.645 45.822 45.100 0.129 0.000 0.798 141 G HN 0.541 nan 8.290 nan 0.000 0.536 142 G N 0.892 109.721 108.800 0.049 0.000 2.607 142 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.215 142 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.215 142 G C 1.486 176.384 174.900 -0.003 0.000 1.275 142 G CA 0.712 45.806 45.100 -0.009 0.000 0.842 142 G HN 0.251 nan 8.290 nan 0.000 0.555 143 F N 0.779 120.545 119.950 -0.307 0.000 2.101 143 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 143 F C 2.056 177.870 175.800 0.022 0.000 1.076 143 F CA 2.319 60.199 58.000 -0.201 0.000 1.248 143 F CB -0.346 38.472 39.000 -0.304 0.000 0.999 143 F HN 0.130 nan 8.300 nan 0.000 0.488 144 F N -0.512 119.363 119.950 -0.125 0.000 2.118 144 F HA -0.086 4.441 4.527 -0.000 0.000 0.293 144 F C 2.185 177.974 175.800 -0.019 0.000 1.102 144 F CA 1.352 59.258 58.000 -0.157 0.000 1.247 144 F CB -1.078 37.926 39.000 0.006 0.000 1.017 144 F HN 0.041 nan 8.300 nan 0.000 0.475 145 F N 1.418 121.288 119.950 -0.132 0.000 2.091 145 F HA -0.069 4.457 4.527 -0.000 0.000 0.299 145 F C 2.424 178.086 175.800 -0.231 0.000 1.103 145 F CA 1.618 59.501 58.000 -0.195 0.000 1.228 145 F CB -1.323 37.648 39.000 -0.048 0.000 0.984 145 F HN 0.060 nan 8.300 nan 0.000 0.477 146 G N -0.789 107.972 108.800 -0.065 0.000 2.408 146 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 146 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 146 G C 1.933 176.737 174.900 -0.160 0.000 1.150 146 G CA 0.735 45.757 45.100 -0.130 0.000 0.776 146 G HN 0.633 nan 8.290 nan 0.000 0.542 147 G N 0.770 109.336 108.800 -0.390 0.000 2.701 147 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.215 147 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.215 147 G C 0.842 175.576 174.900 -0.277 0.000 1.297 147 G CA 1.091 45.901 45.100 -0.483 0.000 0.807 147 G HN 0.389 nan 8.290 nan 0.000 0.608 148 V N 1.062 120.757 119.914 -0.366 0.000 2.788 148 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 148 V C 1.358 177.392 176.094 -0.100 0.000 1.069 148 V CA 1.233 63.389 62.300 -0.239 0.000 1.173 148 V CB 0.822 32.441 31.823 -0.341 0.000 0.925 148 V HN 0.875 nan 8.190 nan 0.000 0.492 149 S N 2.587 118.286 115.700 -0.002 0.000 1.467 149 S HA -0.261 4.208 4.470 -0.000 0.000 0.243 149 S C 1.715 176.511 174.600 0.326 0.000 0.713 149 S CA 1.403 59.678 58.200 0.125 0.000 1.248 149 S CB -1.792 61.406 63.200 -0.003 0.000 1.485 149 S HN 1.385 nan 8.310 nan 0.000 0.508 150 G N 2.226 111.167 108.800 0.235 0.000 2.440 150 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 150 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 150 G C 1.374 176.351 174.900 0.128 0.000 1.154 150 G CA 2.410 47.676 45.100 0.277 0.000 0.767 150 G HN 1.211 nan 8.290 nan 0.000 0.552 151 V N -0.912 119.003 119.914 0.003 0.000 2.278 151 V HA -0.057 4.063 4.120 -0.000 0.000 0.231 151 V C 2.663 178.749 176.094 -0.013 0.000 1.048 151 V CA 2.367 64.643 62.300 -0.041 0.000 1.015 151 V CB -1.680 30.081 31.823 -0.105 0.000 0.652 151 V HN 0.255 nan 8.190 nan 0.000 0.466 152 T N 0.109 114.668 114.554 0.009 0.000 2.792 152 T HA -0.292 4.057 4.350 -0.000 0.000 0.268 152 T C 1.377 176.142 174.700 0.107 0.000 1.059 152 T CA 2.435 64.562 62.100 0.045 0.000 1.136 152 T CB -0.761 68.129 68.868 0.037 0.000 0.846 152 T HN 0.890 nan 8.240 nan 0.000 0.489 153 W N 2.316 123.584 121.300 -0.054 0.000 2.519 153 W HA 0.365 5.024 4.660 -0.000 0.000 0.266 153 W C 2.149 178.602 176.519 -0.110 0.000 1.253 153 W CA -0.186 57.108 57.345 -0.085 0.000 1.274 153 W CB -0.544 28.832 29.460 -0.140 0.000 1.114 153 W HN 0.206 nan 8.180 nan 0.000 0.596 154 A N 0.237 122.856 122.820 -0.334 0.000 2.014 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 154 A C 2.109 179.599 177.584 -0.157 0.000 1.163 154 A CA 1.491 53.352 52.037 -0.293 0.000 0.652 154 A CB -1.485 17.434 19.000 -0.134 0.000 0.808 154 A HN 0.530 nan 8.150 nan 0.000 0.449 155 C N -1.552 117.734 119.300 -0.022 0.000 3.083 155 C HA -0.038 4.422 4.460 -0.000 0.000 0.291 155 C C 2.311 177.286 174.990 -0.025 0.000 1.277 155 C CA 1.279 60.314 59.018 0.027 0.000 1.748 155 C CB -1.489 26.309 27.740 0.098 0.000 2.149 155 C HN 0.665 nan 8.230 nan 0.000 0.480 156 F N 1.195 121.099 119.950 -0.077 0.000 2.106 156 F HA -0.084 4.442 4.527 -0.000 0.000 0.299 156 F C 0.631 176.358 175.800 -0.123 0.000 1.082 156 F CA 1.111 59.069 58.000 -0.070 0.000 1.244 156 F CB -0.109 38.871 39.000 -0.034 0.000 0.997 156 F HN 0.184 nan 8.300 nan 0.000 0.486 157 L N 1.697 122.789 121.223 -0.220 0.000 2.307 157 L HA 0.344 4.683 4.340 -0.000 0.000 0.282 157 L C -0.010 176.549 176.870 -0.518 0.000 1.051 157 L CA -0.503 54.125 54.840 -0.354 0.000 0.804 157 L CB 0.598 42.569 42.059 -0.147 0.000 1.197 157 L HN 0.322 nan 8.230 nan 0.000 0.431 158 M N 3.903 123.245 119.600 -0.430 0.000 7.119 158 M HA -0.276 4.203 4.480 -0.000 0.000 0.157 158 M C -0.883 175.121 176.300 -0.493 0.000 0.628 158 M CA 1.065 56.131 55.300 -0.389 0.000 1.296 158 M CB -0.494 31.914 32.600 -0.320 0.000 0.551 158 M HN 0.614 nan 8.290 nan 0.000 0.190 159 Y N -0.554 119.710 120.300 -0.060 0.000 3.147 159 Y HA 0.289 4.839 4.550 -0.000 0.000 0.322 159 Y C -0.321 175.561 175.900 -0.030 0.000 0.956 159 Y CA -0.266 57.812 58.100 -0.038 0.000 1.205 159 Y CB 0.597 39.041 38.460 -0.026 0.000 1.401 159 Y HN 0.422 nan 8.280 nan 0.000 0.565 160 V N 2.624 122.616 119.914 0.128 0.000 2.192 160 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 160 V C 0.853 176.973 176.094 0.044 0.000 1.155 160 V CA -0.796 61.541 62.300 0.063 0.000 1.005 160 V CB -0.513 31.326 31.823 0.026 0.000 1.201 160 V HN 0.207 nan 8.190 nan 0.000 0.468 161 L N 2.185 123.446 121.223 0.063 0.000 3.106 161 L HA -0.210 4.129 4.340 -0.000 0.000 0.435 161 L C 0.730 177.592 176.870 -0.014 0.000 1.483 161 L CA 1.841 56.704 54.840 0.037 0.000 0.762 161 L CB -0.083 41.982 42.059 0.009 0.000 0.805 161 L HN 0.683 nan 8.230 nan 0.000 0.877 162 D N -3.582 116.784 120.400 -0.056 0.000 3.024 162 D HA 0.168 4.808 4.640 -0.000 0.000 0.354 162 D C -0.690 175.488 176.300 -0.204 0.000 1.431 162 D CA -0.601 53.330 54.000 -0.115 0.000 0.842 162 D CB 0.391 41.139 40.800 -0.087 0.000 1.437 162 D HN 0.171 nan 8.370 nan 0.000 0.507 163 L N 1.127 122.163 121.223 -0.311 0.000 2.628 163 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 163 L C -1.224 175.515 176.870 -0.218 0.000 1.137 163 L CA -0.387 54.081 54.840 -0.619 0.000 0.909 163 L CB -1.974 39.554 42.059 -0.886 0.000 1.137 163 L HN 0.274 nan 8.230 nan 0.000 0.470 164 P HA -0.255 nan 4.420 nan 0.000 0.230 164 P C 0.206 177.665 177.300 0.265 0.000 1.124 164 P CA 1.910 65.063 63.100 0.088 0.000 0.985 164 P CB -0.303 31.437 31.700 0.066 0.000 0.774 165 Y N -4.495 115.988 120.300 0.305 0.000 2.721 165 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 165 Y C -0.209 175.869 175.900 0.296 0.000 1.003 165 Y CA -1.164 57.108 58.100 0.287 0.000 1.275 165 Y CB -0.086 38.482 38.460 0.181 0.000 1.097 165 Y HN -0.094 nan 8.280 nan 0.000 0.514 166 Y N 2.599 123.010 120.300 0.184 0.000 2.810 166 Y HA 0.225 4.775 4.550 -0.000 0.000 0.244 166 Y C 0.439 176.255 175.900 -0.140 0.000 1.092 166 Y CA -1.762 56.354 58.100 0.026 0.000 1.130 166 Y CB -0.302 38.147 38.460 -0.018 0.000 1.219 166 Y HN 0.517 nan 8.280 nan 0.000 0.616 167 F N -0.117 119.926 119.950 0.155 0.000 2.008 167 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 167 F C 1.677 177.601 175.800 0.207 0.000 1.156 167 F CA 1.544 59.622 58.000 0.131 0.000 1.191 167 F CB -0.943 38.118 39.000 0.102 0.000 0.955 167 F HN -0.087 nan 8.300 nan 0.000 0.497 168 K N 0.000 120.676 120.400 0.460 0.000 2.780 168 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 168 K CA 0.000 56.542 56.287 0.426 0.000 0.838 168 K CB 0.000 32.681 32.500 0.302 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543