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 1eap_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGTE LVKPGASVKI ScKASGYIST DHAIHWVKQR PEQGLEWIGY DATA SEQUENCE ISPGNGDIKY NEKFKVKATL TADQSSSTAY MQLNSLTSED SAVYFcKRSY DATA SEQUENCE YGSSXXXXXY VDYWGQGTTL TVSSAKTTPP SVYPLAPGCG DTTGSSVTLG DATA SEQUENCE cLVKGYFPES VTVTWNSGGL SSSVHTFPAL LQSGLYTMSS SVTVPGGGWP DATA SEQUENCE SATVTcSVAH PASSTTVDKK L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.033 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.710 29.700 0.018 0.000 0.812 2 V N 1.679 121.518 119.914 -0.125 0.000 2.470 2 V HA 0.414 4.531 4.120 -0.004 0.000 0.276 2 V C -1.230 174.757 176.094 -0.178 0.000 1.040 2 V CA 0.267 62.428 62.300 -0.231 0.000 1.008 2 V CB 0.383 31.804 31.823 -0.671 0.000 0.990 2 V HN 0.502 nan 8.190 nan 0.000 0.477 3 Q N 6.344 126.121 119.800 -0.039 0.000 2.356 3 Q HA 0.549 4.887 4.340 -0.004 0.000 0.270 3 Q C -1.409 174.618 176.000 0.046 0.000 1.058 3 Q CA -0.676 55.143 55.803 0.026 0.000 0.802 3 Q CB 2.526 31.290 28.738 0.043 0.000 1.303 3 Q HN 0.739 nan 8.270 nan 0.000 0.444 4 L N 2.116 123.372 121.223 0.056 0.000 2.294 4 L HA 0.334 4.672 4.340 -0.004 0.000 0.283 4 L C -0.188 176.714 176.870 0.053 0.000 1.015 4 L CA -0.445 54.420 54.840 0.041 0.000 0.831 4 L CB 1.488 43.545 42.059 -0.004 0.000 1.217 4 L HN 0.468 nan 8.230 nan 0.000 0.420 5 Q N 3.144 122.972 119.800 0.046 0.000 2.290 5 Q HA 0.396 4.734 4.340 -0.004 0.000 0.259 5 Q C -0.887 175.153 176.000 0.067 0.000 0.941 5 Q CA -0.146 55.693 55.803 0.060 0.000 0.912 5 Q CB 1.219 29.987 28.738 0.049 0.000 1.244 5 Q HN 0.487 nan 8.270 nan 0.000 0.441 6 E N 1.500 121.758 120.200 0.097 0.000 2.227 6 E HA 0.440 4.788 4.350 -0.004 0.000 0.268 6 E C -0.573 176.097 176.600 0.117 0.000 0.990 6 E CA -0.782 55.694 56.400 0.128 0.000 0.856 6 E CB 1.383 31.185 29.700 0.170 0.000 1.159 6 E HN 0.687 nan 8.360 nan 0.000 0.401 7 S N 0.392 116.172 115.700 0.133 0.000 2.572 7 S HA 0.228 4.696 4.470 -0.004 0.000 0.279 7 S C 0.485 175.141 174.600 0.093 0.000 1.341 7 S CA -0.621 57.645 58.200 0.110 0.000 1.043 7 S CB 0.898 64.169 63.200 0.117 0.000 0.887 7 S HN 0.617 nan 8.310 nan 0.000 0.516 8 G N 0.944 109.787 108.800 0.072 0.000 2.667 8 G HA2 0.336 4.294 3.960 -0.004 0.000 0.250 8 G HA3 0.336 4.294 3.960 -0.004 0.000 0.250 8 G C -0.151 174.781 174.900 0.053 0.000 1.212 8 G CA -0.710 44.425 45.100 0.057 0.000 0.874 8 G HN 0.657 nan 8.290 nan 0.000 0.561 9 T N 0.864 115.443 114.554 0.042 0.000 2.718 9 T HA 0.035 4.383 4.350 -0.004 0.000 0.265 9 T C 0.173 174.897 174.700 0.040 0.000 1.014 9 T CA 1.007 63.130 62.100 0.039 0.000 1.172 9 T CB 0.219 69.100 68.868 0.021 0.000 1.007 9 T HN 0.427 nan 8.240 nan 0.000 0.500 10 E N 2.718 122.945 120.200 0.045 0.000 2.109 10 E HA 0.446 4.794 4.350 -0.004 0.000 0.278 10 E C -0.660 175.972 176.600 0.054 0.000 0.954 10 E CA -0.367 56.057 56.400 0.040 0.000 0.779 10 E CB 0.838 30.553 29.700 0.024 0.000 1.093 10 E HN 0.465 nan 8.360 nan 0.000 0.401 11 L N 4.268 125.529 121.223 0.064 0.000 2.264 11 L HA 0.607 4.945 4.340 -0.004 0.000 0.289 11 L C -0.949 175.982 176.870 0.101 0.000 1.044 11 L CA -0.613 54.287 54.840 0.100 0.000 0.807 11 L CB 1.063 43.190 42.059 0.114 0.000 1.192 11 L HN 0.328 nan 8.230 nan 0.000 0.425 12 V N 4.666 124.644 119.914 0.107 0.000 3.087 12 V HA 0.371 4.489 4.120 -0.004 0.000 0.306 12 V C -0.854 175.283 176.094 0.073 0.000 1.187 12 V CA -0.958 61.387 62.300 0.075 0.000 0.999 12 V CB 2.745 34.592 31.823 0.040 0.000 1.049 12 V HN 0.645 nan 8.190 nan 0.000 0.431 13 K N 4.983 125.410 120.400 0.046 0.000 2.350 13 K HA 0.336 4.653 4.320 -0.004 0.000 0.279 13 K C -2.548 174.061 176.600 0.015 0.000 1.027 13 K CA -1.225 55.077 56.287 0.025 0.000 0.969 13 K CB 0.551 33.057 32.500 0.010 0.000 0.954 13 K HN 0.412 nan 8.250 nan 0.000 0.474 14 P HA -0.061 nan 4.420 nan 0.000 0.266 14 P C 0.688 177.986 177.300 -0.003 0.000 1.195 14 P CA 0.706 63.810 63.100 0.007 0.000 0.768 14 P CB 0.687 32.387 31.700 0.002 0.000 0.838 15 G N 0.903 109.700 108.800 -0.005 0.000 2.284 15 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.230 15 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.230 15 G C 0.622 175.513 174.900 -0.014 0.000 1.021 15 G CA 0.149 45.242 45.100 -0.011 0.000 0.619 15 G HN 0.830 nan 8.290 nan 0.000 0.510 16 A N -0.081 122.732 122.820 -0.011 0.000 2.256 16 A HA 0.765 5.083 4.320 -0.004 0.000 0.276 16 A C 0.727 178.296 177.584 -0.025 0.000 1.259 16 A CA 1.211 53.239 52.037 -0.016 0.000 0.813 16 A CB 0.306 19.300 19.000 -0.010 0.000 1.200 16 A HN 1.226 nan 8.150 nan 0.000 0.506 17 S N -2.071 113.609 115.700 -0.033 0.000 2.538 17 S HA 0.549 5.017 4.470 -0.004 0.000 0.288 17 S C -1.011 173.556 174.600 -0.055 0.000 1.108 17 S CA -0.430 57.740 58.200 -0.049 0.000 0.971 17 S CB 1.582 64.750 63.200 -0.053 0.000 1.041 17 S HN 0.927 nan 8.310 nan 0.000 0.483 18 V N 2.810 122.678 119.914 -0.078 0.000 2.815 18 V HA 0.702 4.820 4.120 -0.004 0.000 0.314 18 V C -1.009 175.018 176.094 -0.112 0.000 1.064 18 V CA -0.670 61.579 62.300 -0.085 0.000 0.952 18 V CB 1.949 33.717 31.823 -0.092 0.000 1.020 18 V HN 0.834 nan 8.190 nan 0.000 0.439 19 K N 5.477 125.823 120.400 -0.090 0.000 2.507 19 K HA 0.633 4.951 4.320 -0.004 0.000 0.252 19 K C -1.527 175.062 176.600 -0.017 0.000 0.943 19 K CA -0.538 55.696 56.287 -0.088 0.000 0.808 19 K CB 1.548 33.984 32.500 -0.107 0.000 1.142 19 K HN 0.671 nan 8.250 nan 0.000 0.426 20 I N 2.461 123.009 120.570 -0.037 0.000 2.562 20 I HA 0.339 4.506 4.170 -0.004 0.000 0.301 20 I C -0.181 176.059 176.117 0.205 0.000 1.003 20 I CA -0.742 60.584 61.300 0.044 0.000 1.127 20 I CB 2.228 40.182 38.000 -0.076 0.000 1.304 20 I HN 0.610 nan 8.210 nan 0.000 0.446 21 S N 2.829 118.711 115.700 0.304 0.000 2.689 21 S HA 0.547 5.015 4.470 -0.004 0.000 0.306 21 S C -0.935 173.838 174.600 0.288 0.000 1.104 21 S CA -0.751 57.594 58.200 0.242 0.000 0.973 21 S CB 2.169 65.398 63.200 0.049 0.000 1.121 21 S HN 0.724 nan 8.310 nan 0.000 0.523 22 c N 2.298 120.948 118.600 0.084 0.000 2.949 22 c HA 0.581 5.149 4.570 -0.004 0.000 0.306 22 c C -0.569 173.476 174.090 -0.076 0.000 1.045 22 c CA -0.729 55.585 56.329 -0.026 0.000 1.414 22 c CB -0.645 41.740 42.510 -0.209 0.000 1.854 22 c HN 0.916 nan 8.230 nan 0.000 0.487 23 K N 4.079 124.451 120.400 -0.046 0.000 2.171 23 K HA 0.547 4.865 4.320 -0.004 0.000 0.274 23 K C 0.291 176.878 176.600 -0.023 0.000 1.110 23 K CA 0.040 56.298 56.287 -0.049 0.000 0.952 23 K CB 0.167 32.655 32.500 -0.020 0.000 1.309 23 K HN 0.727 nan 8.250 nan 0.000 0.414 24 A N 4.045 126.842 122.820 -0.039 0.000 2.655 24 A HA 0.261 4.579 4.320 -0.004 0.000 0.297 24 A C 0.280 177.817 177.584 -0.078 0.000 1.461 24 A CA -0.054 51.982 52.037 -0.002 0.000 1.146 24 A CB -0.759 18.209 19.000 -0.053 0.000 1.108 24 A HN 0.831 nan 8.150 nan 0.000 0.550 25 S N 1.755 117.459 115.700 0.007 0.000 2.730 25 S HA 0.688 5.156 4.470 -0.004 0.000 0.284 25 S C 1.068 175.700 174.600 0.054 0.000 1.153 25 S CA 0.225 58.413 58.200 -0.020 0.000 0.995 25 S CB 1.156 64.355 63.200 -0.001 0.000 1.058 25 S HN 2.296 nan 8.310 nan 0.000 0.552 26 G N -0.107 108.701 108.800 0.013 0.000 2.166 26 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.260 26 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.260 26 G C -0.213 174.767 174.900 0.133 0.000 0.986 26 G CA 1.200 46.328 45.100 0.047 0.000 0.683 26 G HN 1.954 nan 8.290 nan 0.000 0.527 27 Y N -2.926 117.330 120.300 -0.073 0.000 2.871 27 Y HA 0.726 5.274 4.550 -0.003 0.000 0.331 27 Y C -0.828 175.063 175.900 -0.014 0.000 1.378 27 Y CA -2.279 55.792 58.100 -0.048 0.000 1.079 27 Y CB 0.562 38.979 38.460 -0.071 0.000 1.441 27 Y HN 0.088 nan 8.280 nan 0.000 0.446 28 I N 2.725 123.252 120.570 -0.072 0.000 2.291 28 I HA 0.175 4.343 4.170 -0.004 0.000 0.290 28 I C 1.394 177.354 176.117 -0.262 0.000 1.050 28 I CA 0.077 61.275 61.300 -0.170 0.000 1.245 28 I CB 0.755 38.727 38.000 -0.047 0.000 1.405 28 I HN 0.980 nan 8.210 nan 0.000 0.478 29 S N 4.898 120.345 115.700 -0.422 0.000 2.393 29 S HA -0.246 4.221 4.470 -0.004 0.000 0.234 29 S C 1.788 176.371 174.600 -0.030 0.000 1.064 29 S CA 2.802 60.823 58.200 -0.299 0.000 1.088 29 S CB -0.069 63.007 63.200 -0.206 0.000 0.939 29 S HN 0.788 nan 8.310 nan 0.000 0.448 30 T N 0.059 114.600 114.554 -0.021 0.000 3.098 30 T HA -0.002 4.346 4.350 -0.004 0.000 0.266 30 T C 1.114 175.836 174.700 0.036 0.000 1.145 30 T CA 0.969 63.081 62.100 0.019 0.000 1.092 30 T CB -0.329 68.535 68.868 -0.006 0.000 0.908 30 T HN 0.374 nan 8.240 nan 0.000 0.526 31 D N 0.792 121.225 120.400 0.055 0.000 2.194 31 D HA -0.001 4.637 4.640 -0.004 0.000 0.204 31 D C 0.645 176.884 176.300 -0.102 0.000 0.964 31 D CA 0.954 54.914 54.000 -0.067 0.000 0.846 31 D CB 0.118 40.841 40.800 -0.127 0.000 0.962 31 D HN 0.539 nan 8.370 nan 0.000 0.490 32 H N -0.850 118.376 119.070 0.260 0.000 2.637 32 H HA 0.578 5.132 4.556 -0.004 0.000 0.363 32 H C -0.433 175.023 175.328 0.213 0.000 1.131 32 H CA -0.910 55.333 56.048 0.325 0.000 1.183 32 H CB 1.944 31.859 29.762 0.254 0.000 1.637 32 H HN -0.120 nan 8.280 nan 0.000 0.531 33 A N 2.975 125.977 122.820 0.304 0.000 2.371 33 A HA 0.374 4.692 4.320 -0.004 0.000 0.257 33 A C 0.246 177.941 177.584 0.185 0.000 1.089 33 A CA -0.382 51.772 52.037 0.196 0.000 0.794 33 A CB 0.029 19.071 19.000 0.071 0.000 1.029 33 A HN 0.614 nan 8.150 nan 0.000 0.488 34 I N 2.312 122.963 120.570 0.134 0.000 2.315 34 I HA 0.259 4.427 4.170 -0.004 0.000 0.291 34 I C -0.423 175.736 176.117 0.070 0.000 1.006 34 I CA -0.332 60.988 61.300 0.033 0.000 1.265 34 I CB 0.840 38.807 38.000 -0.055 0.000 1.387 34 I HN 0.679 nan 8.210 nan 0.000 0.475 35 H N 4.158 123.177 119.070 -0.085 0.000 2.502 35 H HA 0.422 4.976 4.556 -0.003 0.000 0.338 35 H C -1.306 173.939 175.328 -0.138 0.000 1.155 35 H CA -0.527 55.593 56.048 0.120 0.000 1.237 35 H CB 0.985 30.951 29.762 0.340 0.000 1.534 35 H HN 0.416 nan 8.280 nan 0.000 0.523 36 W N 1.032 122.402 121.300 0.117 0.000 2.606 36 W HA 0.605 5.263 4.660 -0.004 0.000 0.332 36 W C -0.964 175.604 176.519 0.082 0.000 1.052 36 W CA -0.559 56.824 57.345 0.062 0.000 1.223 36 W CB 1.453 30.902 29.460 -0.019 0.000 1.383 36 W HN 0.216 nan 8.180 nan 0.000 0.524 37 V N 2.890 123.055 119.914 0.419 0.000 2.709 37 V HA 0.381 4.498 4.120 -0.004 0.000 0.308 37 V C -0.458 175.841 176.094 0.341 0.000 1.062 37 V CA -1.661 60.885 62.300 0.409 0.000 0.901 37 V CB 1.805 33.965 31.823 0.561 0.000 1.003 37 V HN 0.401 nan 8.190 nan 0.000 0.425 38 K N 3.446 123.945 120.400 0.165 0.000 2.213 38 K HA 0.426 4.744 4.320 -0.004 0.000 0.270 38 K C -0.639 175.942 176.600 -0.031 0.000 1.002 38 K CA -0.451 55.776 56.287 -0.100 0.000 0.868 38 K CB 1.170 33.626 32.500 -0.073 0.000 1.093 38 K HN 0.764 nan 8.250 nan 0.000 0.454 39 Q N 5.564 125.271 119.800 -0.155 0.000 2.394 39 Q HA 0.190 4.528 4.340 -0.004 0.000 0.259 39 Q C -0.966 174.993 176.000 -0.069 0.000 1.021 39 Q CA -0.652 55.138 55.803 -0.021 0.000 0.805 39 Q CB 0.927 29.697 28.738 0.053 0.000 1.226 39 Q HN 0.579 nan 8.270 nan 0.000 0.476 40 R N 4.233 124.732 120.500 -0.003 0.000 2.491 40 R HA 0.262 4.600 4.340 -0.004 0.000 0.283 40 R C -2.076 174.235 176.300 0.019 0.000 1.072 40 R CA -1.463 54.643 56.100 0.011 0.000 1.048 40 R CB 0.252 30.576 30.300 0.041 0.000 0.983 40 R HN 0.472 nan 8.270 nan 0.000 0.450 41 P HA -0.078 nan 4.420 nan 0.000 0.265 41 P C 0.114 177.435 177.300 0.034 0.000 1.193 41 P CA 0.356 63.475 63.100 0.031 0.000 0.765 41 P CB 1.080 32.806 31.700 0.043 0.000 0.823 42 E N 0.670 120.890 120.200 0.033 0.000 4.458 42 E HA -0.284 4.064 4.350 -0.004 0.000 0.172 42 E C -0.188 176.428 176.600 0.027 0.000 1.192 42 E CA 1.779 58.197 56.400 0.031 0.000 2.456 42 E CB -1.225 28.495 29.700 0.032 0.000 1.755 42 E HN 0.682 nan 8.360 nan 0.000 0.473 43 Q N -0.672 119.146 119.800 0.029 0.000 2.527 43 Q HA 0.513 4.851 4.340 -0.004 0.000 0.280 43 Q C -1.428 174.594 176.000 0.036 0.000 0.977 43 Q CA -0.121 55.698 55.803 0.028 0.000 0.837 43 Q CB 2.051 30.802 28.738 0.022 0.000 1.454 43 Q HN 0.789 nan 8.270 nan 0.000 0.387 44 G N 1.041 109.865 108.800 0.040 0.000 2.592 44 G HA2 0.226 4.184 3.960 -0.004 0.000 0.685 44 G HA3 0.226 4.184 3.960 -0.004 0.000 0.685 44 G C -2.408 172.538 174.900 0.077 0.000 1.278 44 G CA -0.809 44.325 45.100 0.057 0.000 0.822 44 G HN 0.447 nan 8.290 nan 0.000 0.652 45 L N 0.873 122.157 121.223 0.101 0.000 2.408 45 L HA 0.724 5.062 4.340 -0.004 0.000 0.268 45 L C -0.166 176.817 176.870 0.187 0.000 0.986 45 L CA -0.554 54.374 54.840 0.146 0.000 0.820 45 L CB 2.067 44.211 42.059 0.142 0.000 1.303 45 L HN 0.681 nan 8.230 nan 0.000 0.411 46 E N 2.558 122.892 120.200 0.224 0.000 2.218 46 E HA 0.127 4.475 4.350 -0.004 0.000 0.263 46 E C -1.704 175.088 176.600 0.320 0.000 0.879 46 E CA -0.715 55.852 56.400 0.279 0.000 0.762 46 E CB 1.775 31.657 29.700 0.302 0.000 1.166 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 5.227 126.636 121.300 0.182 0.000 2.303 47 W HA 0.158 4.815 4.660 -0.003 0.000 0.318 47 W C 0.066 176.648 176.519 0.105 0.000 1.362 47 W CA 0.072 57.519 57.345 0.169 0.000 1.234 47 W CB 0.315 29.888 29.460 0.189 0.000 1.248 47 W HN 0.648 nan 8.180 nan 0.000 0.546 48 I N 4.333 124.530 120.570 -0.623 0.000 2.499 48 I HA 0.328 4.495 4.170 -0.004 0.000 0.243 48 I C 1.472 177.004 176.117 -0.976 0.000 1.085 48 I CA 1.003 61.804 61.300 -0.831 0.000 1.422 48 I CB -0.460 37.093 38.000 -0.745 0.000 1.165 48 I HN 0.556 nan 8.210 nan 0.000 0.440 49 G N -0.736 107.349 108.800 -1.191 0.000 2.341 49 G HA2 0.403 4.361 3.960 -0.004 0.000 0.299 49 G HA3 0.403 4.361 3.960 -0.004 0.000 0.299 49 G C -2.089 172.556 174.900 -0.425 0.000 1.274 49 G CA -0.420 43.950 45.100 -1.217 0.000 0.853 49 G HN 0.138 nan 8.290 nan 0.000 0.493 50 Y N -1.399 118.724 120.300 -0.294 0.000 2.562 50 Y HA 0.844 5.391 4.550 -0.004 0.000 0.345 50 Y C -1.061 174.735 175.900 -0.173 0.000 1.045 50 Y CA -1.691 56.278 58.100 -0.219 0.000 1.028 50 Y CB 1.888 39.993 38.460 -0.592 0.000 1.297 50 Y HN 0.674 nan 8.280 nan 0.000 0.463 51 I N 3.496 124.134 120.570 0.112 0.000 2.406 51 I HA 0.468 4.635 4.170 -0.004 0.000 0.290 51 I C -0.656 175.580 176.117 0.199 0.000 0.999 51 I CA -0.811 60.545 61.300 0.093 0.000 1.124 51 I CB 1.571 39.620 38.000 0.082 0.000 1.289 51 I HN 0.870 nan 8.210 nan 0.000 0.441 52 S N 6.684 122.517 115.700 0.220 0.000 2.473 52 S HA 0.378 4.845 4.470 -0.004 0.000 0.312 52 S C -2.008 172.668 174.600 0.126 0.000 1.087 52 S CA -1.263 57.053 58.200 0.194 0.000 1.077 52 S CB 0.747 64.078 63.200 0.219 0.000 1.065 52 S HN 0.514 nan 8.310 nan 0.000 0.510 53 P HA -0.006 nan 4.420 nan 0.000 0.229 53 P C 1.413 178.747 177.300 0.057 0.000 1.150 53 P CA 0.951 64.095 63.100 0.074 0.000 0.765 53 P CB -0.147 31.589 31.700 0.061 0.000 0.783 54 G N 1.508 110.345 108.800 0.060 0.000 2.629 54 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.213 54 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.213 54 G C 1.154 176.077 174.900 0.039 0.000 1.425 54 G CA 0.400 45.523 45.100 0.037 0.000 0.929 54 G HN 0.266 nan 8.290 nan 0.000 0.527 55 N N 0.781 119.508 118.700 0.046 0.000 2.520 55 N HA 0.139 4.877 4.740 -0.004 0.000 0.185 55 N C 1.572 177.113 175.510 0.051 0.000 1.068 55 N CA 1.326 54.402 53.050 0.045 0.000 0.911 55 N CB -0.465 38.051 38.487 0.050 0.000 0.961 55 N HN 0.945 nan 8.380 nan 0.000 0.446 56 G N 0.292 109.129 108.800 0.062 0.000 2.159 56 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.256 56 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.256 56 G C -0.617 174.315 174.900 0.052 0.000 0.977 56 G CA 0.273 45.407 45.100 0.056 0.000 0.652 56 G HN 0.800 nan 8.290 nan 0.000 0.531 57 D N -0.329 120.110 120.400 0.066 0.000 2.283 57 D HA 0.593 5.231 4.640 -0.004 0.000 0.248 57 D C 0.189 176.471 176.300 -0.030 0.000 1.072 57 D CA -0.772 53.248 54.000 0.033 0.000 0.929 57 D CB 1.136 41.970 40.800 0.057 0.000 1.182 57 D HN 0.175 nan 8.370 nan 0.000 0.433 58 I N 0.805 121.292 120.570 -0.139 0.000 2.530 58 I HA 0.382 4.550 4.170 -0.004 0.000 0.297 58 I C -0.252 175.556 176.117 -0.515 0.000 1.011 58 I CA -0.818 60.268 61.300 -0.357 0.000 1.107 58 I CB 1.881 39.706 38.000 -0.293 0.000 1.285 58 I HN 0.222 nan 8.210 nan 0.000 0.436 59 K N 5.159 125.036 120.400 -0.873 0.000 2.427 59 K HA 0.546 4.864 4.320 -0.004 0.000 0.252 59 K C -1.527 174.743 176.600 -0.551 0.000 0.931 59 K CA -0.784 55.187 56.287 -0.527 0.000 0.793 59 K CB 2.186 34.455 32.500 -0.386 0.000 1.211 59 K HN 0.355 nan 8.250 nan 0.000 0.426 60 Y N 0.146 120.357 120.300 -0.148 0.000 2.528 60 Y HA 0.264 4.812 4.550 -0.004 0.000 0.335 60 Y C 0.861 176.726 175.900 -0.058 0.000 1.093 60 Y CA -0.990 56.996 58.100 -0.189 0.000 1.134 60 Y CB 1.118 39.518 38.460 -0.100 0.000 1.253 60 Y HN 0.505 nan 8.280 nan 0.000 0.478 61 N N 1.682 120.414 118.700 0.053 0.000 2.447 61 N HA -0.047 4.691 4.740 -0.004 0.000 0.263 61 N C 0.656 176.316 175.510 0.249 0.000 1.226 61 N CA 0.510 53.699 53.050 0.232 0.000 0.906 61 N CB 0.599 39.250 38.487 0.273 0.000 1.060 61 N HN 0.777 nan 8.380 nan 0.000 0.468 62 E N 2.876 123.199 120.200 0.204 0.000 2.086 62 E HA -0.308 4.040 4.350 -0.004 0.000 0.200 62 E C 1.198 177.850 176.600 0.086 0.000 1.012 62 E CA 1.462 57.939 56.400 0.128 0.000 0.812 62 E CB 0.007 29.767 29.700 0.101 0.000 0.743 62 E HN 0.670 nan 8.360 nan 0.000 0.453 63 K N -0.094 120.364 120.400 0.096 0.000 2.281 63 K HA -0.148 4.169 4.320 -0.004 0.000 0.203 63 K C 1.149 177.664 176.600 -0.142 0.000 1.046 63 K CA 1.112 57.383 56.287 -0.027 0.000 0.938 63 K CB 0.010 32.501 32.500 -0.014 0.000 0.737 63 K HN 0.068 nan 8.250 nan 0.000 0.458 64 F N 0.462 120.418 119.950 0.010 0.000 2.678 64 F HA 0.212 4.737 4.527 -0.004 0.000 0.305 64 F C 1.437 177.163 175.800 -0.124 0.000 1.090 64 F CA -0.184 57.803 58.000 -0.023 0.000 1.272 64 F CB 0.444 39.452 39.000 0.013 0.000 1.060 64 F HN -0.140 nan 8.300 nan 0.000 0.576 65 K N -0.062 120.334 120.400 -0.007 0.000 2.127 65 K HA -0.220 4.097 4.320 -0.004 0.000 0.212 65 K C 1.760 178.195 176.600 -0.276 0.000 1.050 65 K CA 1.836 57.975 56.287 -0.245 0.000 0.929 65 K CB -0.475 31.941 32.500 -0.140 0.000 0.715 65 K HN 0.159 nan 8.250 nan 0.000 0.457 66 V N 0.178 120.002 119.914 -0.150 0.000 3.307 66 V HA -0.063 4.055 4.120 -0.004 0.000 0.253 66 V C 1.926 177.963 176.094 -0.094 0.000 1.149 66 V CA 0.979 63.203 62.300 -0.127 0.000 1.112 66 V CB 0.155 31.922 31.823 -0.094 0.000 0.777 66 V HN 0.169 nan 8.190 nan 0.000 0.464 67 K N 1.174 121.547 120.400 -0.046 0.000 2.137 67 K HA 0.247 4.565 4.320 -0.004 0.000 0.202 67 K C 0.762 177.386 176.600 0.040 0.000 1.052 67 K CA 0.977 57.276 56.287 0.020 0.000 0.961 67 K CB 0.054 32.596 32.500 0.070 0.000 0.741 67 K HN 0.427 nan 8.250 nan 0.000 0.452 68 A N -0.312 122.534 122.820 0.044 0.000 2.337 68 A HA 0.596 4.914 4.320 -0.004 0.000 0.329 68 A C -0.995 176.543 177.584 -0.077 0.000 1.146 68 A CA -0.568 51.465 52.037 -0.007 0.000 0.800 68 A CB 1.511 20.539 19.000 0.046 0.000 1.220 68 A HN 0.120 nan 8.150 nan 0.000 0.472 69 T N 2.929 117.460 114.554 -0.038 0.000 2.815 69 T HA 0.501 4.849 4.350 -0.004 0.000 0.289 69 T C -0.579 174.151 174.700 0.050 0.000 1.000 69 T CA -0.091 62.022 62.100 0.021 0.000 0.958 69 T CB 0.202 69.047 68.868 -0.037 0.000 0.944 69 T HN 0.462 nan 8.240 nan 0.000 0.442 70 L N 3.007 124.340 121.223 0.184 0.000 2.309 70 L HA 0.727 5.064 4.340 -0.004 0.000 0.282 70 L C 0.432 177.358 176.870 0.094 0.000 1.036 70 L CA -0.510 54.366 54.840 0.060 0.000 0.806 70 L CB 1.739 43.768 42.059 -0.050 0.000 1.220 70 L HN 0.546 nan 8.230 nan 0.000 0.429 71 T N 1.522 116.153 114.554 0.128 0.000 2.868 71 T HA 0.756 5.104 4.350 -0.004 0.000 0.306 71 T C -1.457 173.376 174.700 0.222 0.000 1.224 71 T CA -0.515 61.679 62.100 0.157 0.000 1.012 71 T CB 2.236 71.183 68.868 0.133 0.000 1.221 71 T HN 0.663 nan 8.240 nan 0.000 0.499 72 A N 1.672 124.604 122.820 0.186 0.000 2.398 72 A HA 0.633 4.951 4.320 -0.004 0.000 0.301 72 A C -1.263 176.418 177.584 0.161 0.000 1.041 72 A CA -0.610 51.525 52.037 0.162 0.000 0.711 72 A CB 1.374 20.436 19.000 0.104 0.000 1.240 72 A HN 0.672 nan 8.150 nan 0.000 0.420 73 D N 2.435 122.942 120.400 0.179 0.000 2.468 73 D HA 0.163 4.801 4.640 -0.004 0.000 0.218 73 D C 1.002 177.345 176.300 0.071 0.000 1.155 73 D CA 0.012 54.107 54.000 0.157 0.000 0.924 73 D CB 0.985 41.937 40.800 0.252 0.000 1.029 73 D HN 0.604 nan 8.370 nan 0.000 0.515 74 Q N 1.914 121.746 119.800 0.053 0.000 2.014 74 Q HA -0.211 4.127 4.340 -0.004 0.000 0.207 74 Q C 1.636 177.640 176.000 0.008 0.000 0.993 74 Q CA 2.183 57.999 55.803 0.023 0.000 0.850 74 Q CB 0.096 28.847 28.738 0.023 0.000 0.916 74 Q HN 0.458 nan 8.270 nan 0.000 0.417 75 S N 0.023 115.733 115.700 0.017 0.000 2.407 75 S HA -0.185 4.283 4.470 -0.004 0.000 0.235 75 S C 1.670 176.270 174.600 0.000 0.000 1.036 75 S CA 1.456 59.661 58.200 0.008 0.000 1.013 75 S CB -0.249 62.962 63.200 0.017 0.000 0.820 75 S HN 0.580 nan 8.310 nan 0.000 0.476 76 S N -0.555 115.150 115.700 0.007 0.000 2.629 76 S HA 0.376 4.844 4.470 -0.004 0.000 0.236 76 S C 0.440 175.018 174.600 -0.037 0.000 1.010 76 S CA -0.014 58.182 58.200 -0.005 0.000 0.981 76 S CB 0.243 63.457 63.200 0.023 0.000 0.919 76 S HN 0.183 nan 8.310 nan 0.000 0.514 77 S N 1.115 116.785 115.700 -0.049 0.000 3.614 77 S HA -0.135 4.333 4.470 -0.004 0.000 0.360 77 S C -0.069 174.472 174.600 -0.099 0.000 1.023 77 S CA 0.955 59.104 58.200 -0.085 0.000 1.114 77 S CB -2.137 60.983 63.200 -0.134 0.000 0.907 77 S HN 0.734 nan 8.310 nan 0.000 0.470 78 T N 1.768 116.251 114.554 -0.118 0.000 2.791 78 T HA 0.659 5.007 4.350 -0.004 0.000 0.288 78 T C 0.142 174.636 174.700 -0.343 0.000 0.999 78 T CA 0.145 62.090 62.100 -0.259 0.000 0.952 78 T CB 1.585 70.264 68.868 -0.316 0.000 0.938 78 T HN 0.563 nan 8.240 nan 0.000 0.444 79 A N 3.705 126.390 122.820 -0.225 0.000 2.305 79 A HA 0.809 5.127 4.320 -0.004 0.000 0.322 79 A C -1.307 176.286 177.584 0.015 0.000 1.187 79 A CA -0.563 51.461 52.037 -0.023 0.000 0.825 79 A CB 0.451 19.539 19.000 0.146 0.000 1.164 79 A HN 0.810 nan 8.150 nan 0.000 0.498 80 Y N 0.503 120.962 120.300 0.265 0.000 2.485 80 Y HA 0.646 5.194 4.550 -0.004 0.000 0.345 80 Y C 0.092 175.938 175.900 -0.091 0.000 0.998 80 Y CA -0.747 57.436 58.100 0.138 0.000 1.059 80 Y CB 2.188 40.669 38.460 0.034 0.000 1.234 80 Y HN 0.737 nan 8.280 nan 0.000 0.461 81 M N 2.949 122.347 119.600 -0.336 0.000 2.393 81 M HA 0.460 4.938 4.480 -0.004 0.000 0.316 81 M C -1.559 174.513 176.300 -0.380 0.000 1.087 81 M CA -0.493 54.419 55.300 -0.647 0.000 0.937 81 M CB 1.980 33.661 32.600 -1.533 0.000 1.668 81 M HN 0.830 nan 8.290 nan 0.000 0.438 82 Q N 4.301 123.948 119.800 -0.255 0.000 2.312 82 Q HA 0.630 4.967 4.340 -0.004 0.000 0.263 82 Q C -2.089 173.801 176.000 -0.184 0.000 0.995 82 Q CA -0.714 54.976 55.803 -0.189 0.000 0.853 82 Q CB 1.866 30.529 28.738 -0.124 0.000 1.300 82 Q HN 0.866 nan 8.270 nan 0.000 0.448 83 L N 4.119 125.238 121.223 -0.175 0.000 2.319 83 L HA 0.477 4.815 4.340 -0.004 0.000 0.281 83 L C -0.648 176.172 176.870 -0.083 0.000 1.005 83 L CA -0.920 53.842 54.840 -0.130 0.000 0.828 83 L CB 1.416 43.363 42.059 -0.186 0.000 1.227 83 L HN 0.628 nan 8.230 nan 0.000 0.415 84 N N 1.418 120.083 118.700 -0.059 0.000 2.524 84 N HA 0.209 4.947 4.740 -0.004 0.000 0.283 84 N C 0.217 175.707 175.510 -0.034 0.000 1.142 84 N CA -0.308 52.712 53.050 -0.049 0.000 0.984 84 N CB 1.567 40.022 38.487 -0.052 0.000 1.155 84 N HN 0.538 nan 8.380 nan 0.000 0.467 85 S N -0.290 115.392 115.700 -0.030 0.000 3.797 85 S HA -0.169 4.299 4.470 -0.004 0.000 0.374 85 S C 0.090 174.684 174.600 -0.011 0.000 0.970 85 S CA -0.024 58.163 58.200 -0.022 0.000 1.177 85 S CB -1.713 61.471 63.200 -0.026 0.000 0.891 85 S HN 0.444 nan 8.310 nan 0.000 0.491 86 L N 2.282 123.501 121.223 -0.007 0.000 2.597 86 L HA 0.171 4.509 4.340 -0.004 0.000 0.271 86 L C 1.465 178.346 176.870 0.018 0.000 1.157 86 L CA 0.254 55.100 54.840 0.010 0.000 0.928 86 L CB 0.009 42.073 42.059 0.009 0.000 1.216 86 L HN 0.528 nan 8.230 nan 0.000 0.481 87 T N -1.411 113.158 114.554 0.024 0.000 2.810 87 T HA 0.173 4.521 4.350 -0.004 0.000 0.277 87 T C 1.293 176.019 174.700 0.043 0.000 0.973 87 T CA -0.243 61.871 62.100 0.023 0.000 0.949 87 T CB 1.265 70.143 68.868 0.016 0.000 1.075 87 T HN 0.578 nan 8.240 nan 0.000 0.537 88 S N -0.700 115.023 115.700 0.039 0.000 2.474 88 S HA -0.073 4.394 4.470 -0.004 0.000 0.235 88 S C 1.550 176.192 174.600 0.070 0.000 0.997 88 S CA 0.627 58.861 58.200 0.057 0.000 0.949 88 S CB -0.686 62.539 63.200 0.041 0.000 0.766 88 S HN 0.796 nan 8.310 nan 0.000 0.517 89 E N 1.234 121.471 120.200 0.061 0.000 2.338 89 E HA -0.080 4.267 4.350 -0.004 0.000 0.197 89 E C 0.630 177.295 176.600 0.109 0.000 1.007 89 E CA 0.817 57.258 56.400 0.069 0.000 0.849 89 E CB -0.071 29.657 29.700 0.047 0.000 0.774 89 E HN 0.605 nan 8.360 nan 0.000 0.506 90 D N 0.349 120.829 120.400 0.133 0.000 2.339 90 D HA 0.031 4.669 4.640 -0.004 0.000 0.217 90 D C -0.064 176.380 176.300 0.240 0.000 1.050 90 D CA 0.191 54.323 54.000 0.220 0.000 0.856 90 D CB 0.388 41.305 40.800 0.195 0.000 0.922 90 D HN -0.096 nan 8.370 nan 0.000 0.518 91 S N 0.690 116.491 115.700 0.168 0.000 2.525 91 S HA 0.433 4.901 4.470 -0.004 0.000 0.285 91 S C 0.332 175.015 174.600 0.137 0.000 1.283 91 S CA -0.195 58.104 58.200 0.164 0.000 1.072 91 S CB 1.059 64.343 63.200 0.141 0.000 0.867 91 S HN 0.401 nan 8.310 nan 0.000 0.492 92 A N 3.062 125.961 122.820 0.131 0.000 2.415 92 A HA 0.545 4.862 4.320 -0.004 0.000 0.294 92 A C -1.576 175.979 177.584 -0.049 0.000 1.019 92 A CA -0.752 51.276 52.037 -0.016 0.000 0.603 92 A CB 0.478 19.351 19.000 -0.211 0.000 1.382 92 A HN 0.551 nan 8.150 nan 0.000 0.483 93 V N 0.765 120.542 119.914 -0.228 0.000 2.435 93 V HA 0.598 4.716 4.120 -0.004 0.000 0.290 93 V C -1.159 174.659 176.094 -0.460 0.000 1.030 93 V CA -0.265 61.878 62.300 -0.262 0.000 0.881 93 V CB 0.972 32.555 31.823 -0.400 0.000 0.983 93 V HN 0.687 nan 8.190 nan 0.000 0.445 94 Y N 3.901 124.081 120.300 -0.199 0.000 2.409 94 Y HA 0.752 5.300 4.550 -0.003 0.000 0.339 94 Y C -0.418 175.456 175.900 -0.044 0.000 1.033 94 Y CA -0.897 57.178 58.100 -0.041 0.000 1.094 94 Y CB 1.783 40.302 38.460 0.099 0.000 1.210 94 Y HN 0.494 nan 8.280 nan 0.000 0.456 95 F N 1.313 121.513 119.950 0.417 0.000 2.563 95 F HA 0.644 5.169 4.527 -0.004 0.000 0.316 95 F C -0.282 175.585 175.800 0.113 0.000 1.076 95 F CA -1.374 56.803 58.000 0.294 0.000 0.921 95 F CB 1.346 40.571 39.000 0.376 0.000 1.209 95 F HN 0.555 nan 8.300 nan 0.000 0.462 96 c N 1.114 119.675 118.600 -0.064 0.000 2.454 96 c HA 1.022 5.590 4.570 -0.004 0.000 0.336 96 c C -0.902 172.905 174.090 -0.471 0.000 1.189 96 c CA -1.050 54.889 56.329 -0.651 0.000 1.877 96 c CB 1.032 42.797 42.510 -1.242 0.000 2.348 96 c HN 0.926 nan 8.230 nan 0.000 0.508 97 K N 0.495 120.547 120.400 -0.579 0.000 2.523 97 K HA 0.620 4.937 4.320 -0.004 0.000 0.257 97 K C -0.849 175.489 176.600 -0.437 0.000 0.932 97 K CA -0.655 55.230 56.287 -0.671 0.000 0.812 97 K CB 0.785 32.435 32.500 -1.416 0.000 1.326 97 K HN 0.938 nan 8.250 nan 0.000 0.433 98 R N 0.877 121.163 120.500 -0.357 0.000 2.490 98 R HA 0.441 4.779 4.340 -0.004 0.000 0.278 98 R C -0.426 175.695 176.300 -0.297 0.000 1.069 98 R CA -0.594 55.348 56.100 -0.265 0.000 1.080 98 R CB 0.616 30.655 30.300 -0.436 0.000 1.030 98 R HN 0.813 nan 8.270 nan 0.000 0.491 99 S N 1.524 117.118 115.700 -0.177 0.000 2.573 99 S HA -0.058 4.409 4.470 -0.004 0.000 0.277 99 S C -0.492 173.907 174.600 -0.334 0.000 1.346 99 S CA -0.682 57.329 58.200 -0.315 0.000 1.034 99 S CB 0.312 63.300 63.200 -0.353 0.000 0.879 99 S HN 0.630 nan 8.310 nan 0.000 0.528 100 Y N 2.093 122.116 120.300 -0.462 0.000 2.367 100 Y HA 0.495 5.043 4.550 -0.003 0.000 0.342 100 Y C -1.267 174.411 175.900 -0.370 0.000 0.979 100 Y CA -1.008 56.915 58.100 -0.296 0.000 1.161 100 Y CB 0.315 38.653 38.460 -0.203 0.000 1.155 100 Y HN 0.640 nan 8.280 nan 0.000 0.503 101 Y N 4.697 124.839 120.300 -0.264 0.000 2.387 101 Y HA 0.511 5.059 4.550 -0.003 0.000 0.330 101 Y C 1.231 176.925 175.900 -0.343 0.000 1.133 101 Y CA -0.067 57.913 58.100 -0.200 0.000 1.152 101 Y CB 1.478 39.871 38.460 -0.111 0.000 1.215 101 Y HN 0.932 nan 8.280 nan 0.000 0.466 102 G N 1.256 110.065 108.800 0.016 0.000 2.690 102 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.334 102 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.334 102 G C -0.162 174.730 174.900 -0.012 0.000 1.250 102 G CA 0.572 45.678 45.100 0.011 0.000 0.994 102 G HN 0.610 nan 8.290 nan 0.000 0.549 103 S N 0.898 116.581 115.700 -0.029 0.000 2.406 103 S HA 0.671 5.139 4.470 -0.004 0.000 0.224 103 S C 0.099 174.686 174.600 -0.022 0.000 1.426 103 S CA 0.052 58.276 58.200 0.041 0.000 1.179 103 S CB 1.356 64.599 63.200 0.071 0.000 1.042 103 S HN 0.764 nan 8.310 nan 0.000 0.479 111 V N 0.752 120.796 119.914 0.217 0.000 3.147 111 V HA 0.582 4.700 4.120 -0.004 0.000 0.306 111 V C -1.891 174.154 176.094 -0.082 0.000 1.209 111 V CA -0.477 61.807 62.300 -0.028 0.000 1.023 111 V CB 2.057 33.788 31.823 -0.153 0.000 1.059 111 V HN 0.147 nan 8.190 nan 0.000 0.435 112 D N 2.555 122.857 120.400 -0.163 0.000 2.303 112 D HA 0.417 5.054 4.640 -0.004 0.000 0.236 112 D C -1.460 174.737 176.300 -0.172 0.000 1.068 112 D CA 0.094 54.067 54.000 -0.045 0.000 0.830 112 D CB 0.944 41.755 40.800 0.018 0.000 1.109 112 D HN 0.448 nan 8.370 nan 0.000 0.496 113 Y N 2.696 122.977 120.300 -0.030 0.000 2.404 113 Y HA 0.347 4.895 4.550 -0.003 0.000 0.344 113 Y C -0.284 175.525 175.900 -0.152 0.000 0.970 113 Y CA -0.583 57.475 58.100 -0.070 0.000 1.180 113 Y CB 0.505 38.841 38.460 -0.206 0.000 1.138 113 Y HN 0.305 nan 8.280 nan 0.000 0.510 114 W N 1.620 122.878 121.300 -0.070 0.000 2.516 114 W HA 0.637 5.295 4.660 -0.003 0.000 0.343 114 W C 0.610 177.111 176.519 -0.031 0.000 1.094 114 W CA -0.853 56.422 57.345 -0.117 0.000 1.250 114 W CB 1.215 30.512 29.460 -0.272 0.000 1.308 114 W HN 0.619 nan 8.180 nan 0.000 0.588 115 G N 1.195 110.097 108.800 0.170 0.000 2.616 115 G HA2 0.185 4.143 3.960 -0.004 0.000 0.268 115 G HA3 0.185 4.143 3.960 -0.004 0.000 0.268 115 G C 0.582 175.678 174.900 0.327 0.000 1.213 115 G CA -0.405 44.815 45.100 0.200 0.000 0.926 115 G HN 0.505 nan 8.290 nan 0.000 0.523 116 Q N -0.113 119.854 119.800 0.278 0.000 2.472 116 Q HA 0.215 4.553 4.340 -0.004 0.000 0.208 116 Q C 0.871 177.108 176.000 0.395 0.000 0.958 116 Q CA 0.851 56.837 55.803 0.305 0.000 0.932 116 Q CB -0.627 28.221 28.738 0.182 0.000 1.007 116 Q HN 1.836 nan 8.270 nan 0.000 0.508 117 G N 0.431 109.472 108.800 0.401 0.000 2.716 117 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.686 117 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.686 117 G C -0.883 174.063 174.900 0.078 0.000 1.337 117 G CA -0.180 44.985 45.100 0.108 0.000 0.829 117 G HN 0.261 nan 8.290 nan 0.000 0.599 118 T N 1.888 116.482 114.554 0.067 0.000 2.792 118 T HA 0.700 5.048 4.350 -0.004 0.000 0.280 118 T C 0.610 175.362 174.700 0.086 0.000 0.990 118 T CA 0.240 62.400 62.100 0.100 0.000 0.960 118 T CB 1.384 70.344 68.868 0.153 0.000 0.939 118 T HN 1.251 nan 8.240 nan 0.000 0.439 119 T N 1.612 116.203 114.554 0.062 0.000 2.799 119 T HA 0.619 4.967 4.350 -0.004 0.000 0.286 119 T C -0.345 174.413 174.700 0.097 0.000 0.973 119 T CA -0.902 61.241 62.100 0.072 0.000 1.035 119 T CB 0.926 69.812 68.868 0.031 0.000 0.932 119 T HN 0.342 nan 8.240 nan 0.000 0.469 120 L N 3.189 124.503 121.223 0.151 0.000 2.294 120 L HA 0.583 4.921 4.340 -0.004 0.000 0.283 120 L C 0.033 176.985 176.870 0.136 0.000 1.015 120 L CA -0.096 54.821 54.840 0.128 0.000 0.831 120 L CB 1.529 43.670 42.059 0.136 0.000 1.217 120 L HN 0.927 nan 8.230 nan 0.000 0.420 121 T N 4.685 119.308 114.554 0.115 0.000 2.772 121 T HA 0.427 4.775 4.350 -0.004 0.000 0.288 121 T C -1.001 173.799 174.700 0.166 0.000 0.994 121 T CA -0.444 61.742 62.100 0.143 0.000 0.951 121 T CB 0.848 69.791 68.868 0.124 0.000 0.933 121 T HN 0.475 nan 8.240 nan 0.000 0.447 122 V N 6.487 126.496 119.914 0.159 0.000 2.348 122 V HA 0.816 4.934 4.120 -0.004 0.000 0.270 122 V C -0.376 175.802 176.094 0.141 0.000 1.037 122 V CA 0.409 62.790 62.300 0.134 0.000 0.872 122 V CB 0.395 32.276 31.823 0.096 0.000 1.002 122 V HN 1.158 nan 8.190 nan 0.000 0.464 123 S N 3.620 119.405 115.700 0.142 0.000 2.615 123 S HA 0.386 4.853 4.470 -0.004 0.000 0.268 123 S C 0.135 174.737 174.600 0.003 0.000 1.146 123 S CA -0.017 58.227 58.200 0.074 0.000 0.818 123 S CB 1.386 64.650 63.200 0.107 0.000 1.111 123 S HN 1.230 nan 8.310 nan 0.000 0.465 124 S N 0.020 115.672 115.700 -0.080 0.000 2.597 124 S HA 0.592 5.060 4.470 -0.004 0.000 0.224 124 S C 0.684 175.151 174.600 -0.222 0.000 0.955 124 S CA -0.017 58.117 58.200 -0.109 0.000 0.933 124 S CB -0.423 62.727 63.200 -0.084 0.000 0.788 124 S HN 1.241 nan 8.310 nan 0.000 0.488 125 A N 1.939 124.483 122.820 -0.460 0.000 2.279 125 A HA 0.722 5.040 4.320 -0.004 0.000 0.303 125 A C 0.027 177.260 177.584 -0.585 0.000 1.108 125 A CA -0.858 50.756 52.037 -0.705 0.000 0.830 125 A CB 0.752 18.935 19.000 -1.362 0.000 1.106 125 A HN 0.460 nan 8.150 nan 0.000 0.493 126 K N -0.299 119.919 120.400 -0.304 0.000 2.295 126 K HA 0.649 4.967 4.320 -0.004 0.000 0.239 126 K C -0.434 176.266 176.600 0.167 0.000 0.991 126 K CA -0.435 55.841 56.287 -0.019 0.000 0.845 126 K CB 0.016 32.517 32.500 0.002 0.000 1.197 126 K HN 0.322 nan 8.250 nan 0.000 0.441 127 T N 1.981 116.704 114.554 0.282 0.000 2.849 127 T HA 0.126 4.474 4.350 -0.004 0.000 0.289 127 T C -0.534 174.323 174.700 0.263 0.000 1.010 127 T CA 0.385 62.684 62.100 0.333 0.000 1.161 127 T CB -0.320 68.678 68.868 0.217 0.000 0.989 127 T HN 0.551 nan 8.240 nan 0.000 0.523 128 T N 6.585 121.337 114.554 0.329 0.000 2.991 128 T HA 0.437 4.785 4.350 -0.004 0.000 0.303 128 T C -2.612 172.229 174.700 0.234 0.000 1.015 128 T CA -1.173 61.061 62.100 0.223 0.000 1.007 128 T CB 2.060 71.034 68.868 0.177 0.000 1.034 128 T HN 0.309 nan 8.240 nan 0.000 0.446 129 P HA 0.258 nan 4.420 nan 0.000 0.271 129 P C -2.692 174.644 177.300 0.059 0.000 1.218 129 P CA -1.439 61.751 63.100 0.150 0.000 0.780 129 P CB -0.123 31.643 31.700 0.109 0.000 0.901 130 P HA 0.110 nan 4.420 nan 0.000 0.278 130 P C -0.613 176.663 177.300 -0.039 0.000 1.238 130 P CA -0.178 62.933 63.100 0.018 0.000 0.794 130 P CB 0.578 32.231 31.700 -0.077 0.000 0.955 131 S N 1.240 116.895 115.700 -0.075 0.000 2.404 131 S HA 0.279 4.747 4.470 -0.004 0.000 0.309 131 S C 0.216 174.513 174.600 -0.505 0.000 1.076 131 S CA -0.628 57.424 58.200 -0.247 0.000 1.095 131 S CB 0.239 63.346 63.200 -0.155 0.000 0.972 131 S HN 0.203 nan 8.310 nan 0.000 0.484 132 V N 4.925 124.546 119.914 -0.488 0.000 2.432 132 V HA 0.380 4.498 4.120 -0.004 0.000 0.275 132 V C -0.976 174.763 176.094 -0.591 0.000 1.043 132 V CA -0.382 61.664 62.300 -0.422 0.000 0.925 132 V CB 0.095 31.791 31.823 -0.212 0.000 0.985 132 V HN 0.719 nan 8.190 nan 0.000 0.466 133 Y N 5.600 125.920 120.300 0.034 0.000 2.425 133 Y HA 0.510 5.058 4.550 -0.004 0.000 0.344 133 Y C -2.201 173.727 175.900 0.045 0.000 0.969 133 Y CA -3.210 54.911 58.100 0.036 0.000 1.052 133 Y CB 1.995 40.478 38.460 0.039 0.000 1.215 133 Y HN 0.431 nan 8.280 nan 0.000 0.451 134 P HA 0.188 nan 4.420 nan 0.000 0.275 134 P C -1.106 176.276 177.300 0.137 0.000 1.227 134 P CA -0.138 63.054 63.100 0.152 0.000 0.781 134 P CB 1.459 33.242 31.700 0.138 0.000 0.906 135 L N 3.008 124.297 121.223 0.110 0.000 2.372 135 L HA 0.652 4.990 4.340 -0.004 0.000 0.273 135 L C 0.060 176.911 176.870 -0.031 0.000 0.989 135 L CA -0.454 54.421 54.840 0.059 0.000 0.841 135 L CB 1.127 43.229 42.059 0.071 0.000 1.225 135 L HN 0.493 nan 8.230 nan 0.000 0.414 136 A N 4.165 126.958 122.820 -0.044 0.000 2.449 136 A HA 0.856 5.174 4.320 -0.004 0.000 0.302 136 A C -1.802 175.757 177.584 -0.040 0.000 1.048 136 A CA -0.925 51.010 52.037 -0.172 0.000 0.708 136 A CB 1.162 20.130 19.000 -0.053 0.000 1.274 136 A HN 0.582 nan 8.150 nan 0.000 0.410 137 P HA 0.091 nan 4.420 nan 0.000 0.234 137 P C 0.969 178.319 177.300 0.083 0.000 1.162 137 P CA 1.448 64.568 63.100 0.033 0.000 0.759 137 P CB -0.251 31.478 31.700 0.047 0.000 0.813 138 G N 0.797 109.670 108.800 0.121 0.000 2.697 138 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.240 138 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.240 138 G C 0.371 175.331 174.900 0.100 0.000 1.346 138 G CA -0.178 44.982 45.100 0.100 0.000 0.887 138 G HN 0.487 nan 8.290 nan 0.000 0.569 139 C N -0.566 118.775 119.300 0.068 0.000 2.293 139 C HA 0.643 5.100 4.460 -0.004 0.000 0.380 139 C C 1.547 176.565 174.990 0.047 0.000 1.343 139 C CA -0.086 58.966 59.018 0.057 0.000 1.754 139 C CB -0.953 26.811 27.740 0.041 0.000 2.265 139 C HN 1.712 nan 8.230 nan 0.000 0.579 140 G N 1.011 109.842 108.800 0.052 0.000 3.213 140 G HA2 0.375 4.333 3.960 -0.004 0.000 0.263 140 G HA3 0.375 4.333 3.960 -0.004 0.000 0.263 140 G C 0.418 175.342 174.900 0.040 0.000 0.829 140 G CA 0.779 45.903 45.100 0.040 0.000 1.983 140 G HN 0.783 nan 8.290 nan 0.000 0.616 141 D N 0.825 121.246 120.400 0.034 0.000 4.137 141 D HA -0.379 4.258 4.640 -0.004 0.000 0.214 141 D C 1.542 177.864 176.300 0.037 0.000 1.236 141 D CA 3.613 57.631 54.000 0.030 0.000 2.360 141 D CB -1.353 39.462 40.800 0.024 0.000 1.205 141 D HN 0.742 nan 8.370 nan 0.000 0.406 142 T N -1.866 112.717 114.554 0.048 0.000 5.060 142 T HA -0.252 4.096 4.350 -0.004 0.000 0.309 142 T C 0.560 175.287 174.700 0.045 0.000 1.248 142 T CA 1.474 63.611 62.100 0.062 0.000 2.322 142 T CB -2.390 66.528 68.868 0.084 0.000 1.982 142 T HN 0.550 nan 8.240 nan 0.000 0.955 143 T N 1.497 116.070 114.554 0.031 0.000 3.467 143 T HA 0.521 4.869 4.350 -0.004 0.000 0.232 143 T C 1.028 175.741 174.700 0.023 0.000 0.876 143 T CA 0.229 62.343 62.100 0.023 0.000 0.939 143 T CB 0.059 68.937 68.868 0.016 0.000 1.165 143 T HN 1.156 nan 8.240 nan 0.000 0.615 144 G N -0.220 108.598 108.800 0.030 0.000 2.362 144 G HA2 0.399 4.357 3.960 -0.004 0.000 0.288 144 G HA3 0.399 4.357 3.960 -0.004 0.000 0.288 144 G C -0.482 174.438 174.900 0.033 0.000 1.305 144 G CA -0.327 44.790 45.100 0.027 0.000 0.910 144 G HN 0.471 nan 8.290 nan 0.000 0.518 145 S N -2.145 113.570 115.700 0.026 0.000 3.486 145 S HA -0.088 4.380 4.470 -0.004 0.000 0.632 145 S C 0.948 175.565 174.600 0.028 0.000 2.553 145 S CA 1.009 59.223 58.200 0.024 0.000 2.974 145 S CB -1.557 61.657 63.200 0.023 0.000 0.320 145 S HN 2.037 nan 8.310 nan 0.000 1.613 146 S N 0.237 115.952 115.700 0.025 0.000 2.667 146 S HA 0.839 5.306 4.470 -0.004 0.000 0.292 146 S C -0.173 174.450 174.600 0.038 0.000 1.108 146 S CA -0.188 58.027 58.200 0.026 0.000 0.992 146 S CB 1.260 64.463 63.200 0.006 0.000 1.269 146 S HN 1.396 nan 8.310 nan 0.000 0.528 147 V N -0.657 119.273 119.914 0.026 0.000 2.841 147 V HA 0.723 4.841 4.120 -0.004 0.000 0.310 147 V C -0.968 175.075 176.094 -0.085 0.000 1.090 147 V CA -0.706 61.598 62.300 0.006 0.000 0.930 147 V CB 1.363 33.249 31.823 0.105 0.000 1.014 147 V HN 0.752 nan 8.190 nan 0.000 0.425 148 T N 5.300 119.779 114.554 -0.126 0.000 2.786 148 T HA 0.762 5.110 4.350 -0.004 0.000 0.283 148 T C -0.464 174.085 174.700 -0.251 0.000 0.992 148 T CA -0.291 61.712 62.100 -0.160 0.000 0.954 148 T CB 1.084 69.904 68.868 -0.080 0.000 0.934 148 T HN 0.606 nan 8.240 nan 0.000 0.440 149 L N 2.189 123.202 121.223 -0.350 0.000 2.342 149 L HA 0.893 5.231 4.340 -0.004 0.000 0.271 149 L C 0.570 177.310 176.870 -0.216 0.000 1.008 149 L CA -0.894 53.726 54.840 -0.367 0.000 0.818 149 L CB 2.129 43.880 42.059 -0.514 0.000 1.296 149 L HN 0.790 nan 8.230 nan 0.000 0.427 150 G N 0.330 109.145 108.800 0.024 0.000 2.680 150 G HA2 0.659 4.617 3.960 -0.004 0.000 0.290 150 G HA3 0.659 4.617 3.960 -0.004 0.000 0.290 150 G C -1.936 173.171 174.900 0.345 0.000 1.355 150 G CA -0.345 44.889 45.100 0.223 0.000 0.903 150 G HN 0.593 nan 8.290 nan 0.000 0.474 151 c N 0.026 118.843 118.600 0.363 0.000 2.608 151 c HA 0.560 5.127 4.570 -0.004 0.000 0.325 151 c C -0.642 173.551 174.090 0.172 0.000 1.147 151 c CA -0.601 55.852 56.329 0.206 0.000 1.359 151 c CB 0.898 43.443 42.510 0.057 0.000 1.912 151 c HN 0.744 nan 8.230 nan 0.000 0.466 152 L N 4.714 126.023 121.223 0.142 0.000 2.262 152 L HA 0.586 4.924 4.340 -0.004 0.000 0.288 152 L C -0.361 176.556 176.870 0.077 0.000 1.035 152 L CA 0.179 55.105 54.840 0.142 0.000 0.820 152 L CB 1.099 43.272 42.059 0.189 0.000 1.204 152 L HN 0.542 nan 8.230 nan 0.000 0.424 153 V N 5.509 125.484 119.914 0.103 0.000 2.267 153 V HA 0.281 4.399 4.120 -0.004 0.000 0.254 153 V C 0.380 176.573 176.094 0.164 0.000 1.144 153 V CA -0.544 61.818 62.300 0.104 0.000 0.992 153 V CB 0.010 31.924 31.823 0.152 0.000 1.199 153 V HN 0.621 nan 8.190 nan 0.000 0.493 154 K N 3.294 123.733 120.400 0.066 0.000 2.211 154 K HA 0.579 4.897 4.320 -0.004 0.000 0.275 154 K C 0.658 177.284 176.600 0.044 0.000 1.024 154 K CA 0.184 56.510 56.287 0.065 0.000 0.887 154 K CB 1.193 33.762 32.500 0.115 0.000 1.084 154 K HN 0.921 nan 8.250 nan 0.000 0.463 155 G N 4.056 112.835 108.800 -0.035 0.000 2.684 155 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.229 155 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.229 155 G C -1.087 173.827 174.900 0.023 0.000 0.927 155 G CA 0.414 45.480 45.100 -0.056 0.000 1.147 155 G HN 0.633 nan 8.290 nan 0.000 0.402 156 Y N -0.238 120.098 120.300 0.060 0.000 2.625 156 Y HA 0.876 5.424 4.550 -0.004 0.000 0.338 156 Y C -0.950 175.114 175.900 0.274 0.000 1.123 156 Y CA -3.319 54.799 58.100 0.031 0.000 1.046 156 Y CB 1.224 39.541 38.460 -0.239 0.000 1.299 156 Y HN 0.698 nan 8.280 nan 0.000 0.464 157 F N 2.292 122.440 119.950 0.329 0.000 2.608 157 F HA 0.812 5.337 4.527 -0.004 0.000 0.309 157 F C -3.020 173.066 175.800 0.478 0.000 1.103 157 F CA -2.350 55.893 58.000 0.405 0.000 0.954 157 F CB 2.688 41.822 39.000 0.222 0.000 1.267 157 F HN 0.379 nan 8.300 nan 0.000 0.444 158 P HA 0.228 nan 4.420 nan 0.000 0.301 158 P C -1.137 176.183 177.300 0.033 0.000 1.309 158 P CA -0.500 62.380 63.100 -0.367 0.000 0.782 158 P CB 0.701 32.062 31.700 -0.564 0.000 1.282 159 E N 0.420 120.454 120.200 -0.276 0.000 2.452 159 E HA 0.272 4.620 4.350 -0.004 0.000 0.261 159 E C -0.511 176.017 176.600 -0.120 0.000 0.987 159 E CA 1.128 57.367 56.400 -0.269 0.000 0.926 159 E CB -0.201 29.213 29.700 -0.475 0.000 0.934 159 E HN 0.559 nan 8.360 nan 0.000 0.452 160 S N 0.133 115.771 115.700 -0.102 0.000 2.544 160 S HA 0.091 4.559 4.470 -0.004 0.000 0.310 160 S C -0.967 173.567 174.600 -0.111 0.000 0.545 160 S CA -0.855 57.294 58.200 -0.085 0.000 0.653 160 S CB -0.899 62.259 63.200 -0.069 0.000 1.039 160 S HN 0.168 nan 8.310 nan 0.000 0.566 161 V N 2.268 122.067 119.914 -0.192 0.000 2.777 161 V HA 0.741 4.859 4.120 -0.004 0.000 0.306 161 V C -0.400 175.603 176.094 -0.152 0.000 1.112 161 V CA -0.389 61.758 62.300 -0.256 0.000 0.917 161 V CB 2.480 33.960 31.823 -0.572 0.000 1.018 161 V HN 0.928 nan 8.190 nan 0.000 0.426 162 T N 3.914 118.394 114.554 -0.122 0.000 2.786 162 T HA 0.525 4.873 4.350 -0.004 0.000 0.283 162 T C -0.464 174.172 174.700 -0.108 0.000 0.992 162 T CA -0.422 61.623 62.100 -0.091 0.000 0.954 162 T CB 1.526 70.351 68.868 -0.073 0.000 0.934 162 T HN 0.342 nan 8.240 nan 0.000 0.440 163 V N 4.335 124.190 119.914 -0.099 0.000 2.277 163 V HA 0.297 4.415 4.120 -0.004 0.000 0.269 163 V C 0.504 176.503 176.094 -0.158 0.000 1.036 163 V CA -0.693 61.511 62.300 -0.161 0.000 0.821 163 V CB 0.701 32.448 31.823 -0.126 0.000 1.052 163 V HN 0.929 nan 8.190 nan 0.000 0.462 164 T N 4.240 118.684 114.554 -0.183 0.000 2.780 164 T HA 0.289 4.637 4.350 -0.004 0.000 0.294 164 T C -0.433 174.148 174.700 -0.198 0.000 0.949 164 T CA 0.002 62.035 62.100 -0.111 0.000 1.074 164 T CB 0.422 69.242 68.868 -0.080 0.000 0.910 164 T HN 0.594 nan 8.240 nan 0.000 0.501 165 W N 3.528 124.814 121.300 -0.024 0.000 2.338 165 W HA 0.327 4.985 4.660 -0.004 0.000 0.307 165 W C 1.163 177.676 176.519 -0.011 0.000 1.167 165 W CA -0.293 57.040 57.345 -0.019 0.000 1.208 165 W CB 0.398 29.841 29.460 -0.028 0.000 1.228 165 W HN 0.776 nan 8.180 nan 0.000 0.499 166 N N 3.296 122.141 118.700 0.242 0.000 2.725 166 N HA -0.295 4.443 4.740 -0.004 0.000 0.251 166 N C 0.085 175.648 175.510 0.089 0.000 1.031 166 N CA 1.069 54.227 53.050 0.180 0.000 0.720 166 N CB -0.751 37.880 38.487 0.240 0.000 0.930 166 N HN 0.616 nan 8.380 nan 0.000 0.543 167 S N -1.843 113.875 115.700 0.030 0.000 3.477 167 S HA -0.192 4.276 4.470 -0.004 0.000 0.357 167 S C 1.419 176.034 174.600 0.026 0.000 1.083 167 S CA 1.896 60.102 58.200 0.010 0.000 1.042 167 S CB -1.746 61.459 63.200 0.010 0.000 0.911 167 S HN 1.446 nan 8.310 nan 0.000 0.490 168 G N -0.654 108.174 108.800 0.048 0.000 2.279 168 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.223 168 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.223 168 G C 1.132 176.068 174.900 0.060 0.000 1.015 168 G CA 0.741 45.870 45.100 0.049 0.000 0.621 168 G HN 1.411 nan 8.290 nan 0.000 0.506 169 G N 0.745 109.584 108.800 0.065 0.000 2.491 169 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.218 169 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.218 169 G C 1.040 175.977 174.900 0.060 0.000 1.180 169 G CA 0.993 46.128 45.100 0.058 0.000 0.774 169 G HN 0.822 nan 8.290 nan 0.000 0.562 170 L N 2.372 123.652 121.223 0.096 0.000 2.387 170 L HA 0.187 4.525 4.340 -0.004 0.000 0.267 170 L C 1.082 177.984 176.870 0.053 0.000 1.197 170 L CA -0.506 54.373 54.840 0.064 0.000 1.070 170 L CB 0.987 43.090 42.059 0.073 0.000 1.349 170 L HN 0.166 nan 8.230 nan 0.000 0.422 171 S N -1.283 114.429 115.700 0.020 0.000 2.458 171 S HA -0.100 4.368 4.470 -0.004 0.000 0.223 171 S C 1.939 176.510 174.600 -0.048 0.000 1.019 171 S CA 0.520 58.719 58.200 -0.000 0.000 0.937 171 S CB 0.213 63.414 63.200 0.002 0.000 0.788 171 S HN 0.728 nan 8.310 nan 0.000 0.511 172 S N 2.403 118.070 115.700 -0.054 0.000 2.412 172 S HA -0.226 4.242 4.470 -0.004 0.000 0.311 172 S C 0.700 175.233 174.600 -0.111 0.000 1.182 172 S CA 1.803 59.958 58.200 -0.074 0.000 1.365 172 S CB -0.673 62.481 63.200 -0.077 0.000 1.295 172 S HN 0.471 nan 8.310 nan 0.000 0.463 173 S N 0.398 115.997 115.700 -0.168 0.000 2.511 173 S HA 0.504 4.972 4.470 -0.004 0.000 0.233 173 S C -0.971 173.429 174.600 -0.333 0.000 1.104 173 S CA -0.676 57.374 58.200 -0.250 0.000 1.129 173 S CB 1.730 64.788 63.200 -0.235 0.000 1.159 173 S HN 0.297 nan 8.310 nan 0.000 0.451 174 V N 3.718 123.450 119.914 -0.303 0.000 2.394 174 V HA 0.424 4.541 4.120 -0.004 0.000 0.282 174 V C -0.369 175.525 176.094 -0.334 0.000 1.031 174 V CA -0.523 61.612 62.300 -0.274 0.000 0.881 174 V CB 1.045 32.810 31.823 -0.097 0.000 0.982 174 V HN 0.801 nan 8.190 nan 0.000 0.451 175 H N 1.851 120.800 119.070 -0.201 0.000 2.458 175 H HA 0.588 5.142 4.556 -0.004 0.000 0.330 175 H C -0.155 174.859 175.328 -0.523 0.000 1.111 175 H CA -0.248 55.575 56.048 -0.376 0.000 1.245 175 H CB 1.654 31.159 29.762 -0.429 0.000 1.456 175 H HN 0.589 nan 8.280 nan 0.000 0.488 176 T N 4.199 118.479 114.554 -0.457 0.000 2.847 176 T HA 0.264 4.611 4.350 -0.004 0.000 0.291 176 T C -0.952 173.473 174.700 -0.459 0.000 0.998 176 T CA -0.684 61.218 62.100 -0.331 0.000 0.967 176 T CB 0.111 68.922 68.868 -0.094 0.000 0.954 176 T HN 0.248 nan 8.240 nan 0.000 0.441 177 F N 5.604 125.613 119.950 0.098 0.000 2.404 177 F HA 0.395 4.919 4.527 -0.005 0.000 0.345 177 F C -1.427 174.415 175.800 0.070 0.000 1.110 177 F CA -2.426 55.616 58.000 0.069 0.000 1.130 177 F CB 0.386 39.421 39.000 0.058 0.000 1.129 177 F HN 0.320 nan 8.300 nan 0.000 0.500 178 P HA 0.059 nan 4.420 nan 0.000 0.266 178 P C -0.756 176.640 177.300 0.159 0.000 1.193 178 P CA -0.224 62.955 63.100 0.133 0.000 0.770 178 P CB 0.562 32.323 31.700 0.103 0.000 0.836 179 A N 3.157 126.063 122.820 0.143 0.000 2.388 179 A HA 0.503 4.821 4.320 -0.004 0.000 0.257 179 A C -0.077 177.618 177.584 0.185 0.000 1.095 179 A CA -0.205 51.936 52.037 0.174 0.000 0.791 179 A CB -0.362 18.753 19.000 0.190 0.000 1.029 179 A HN 0.474 nan 8.150 nan 0.000 0.489 180 L N 1.287 122.612 121.223 0.170 0.000 2.333 180 L HA 0.479 4.817 4.340 -0.004 0.000 0.263 180 L C -0.307 176.618 176.870 0.090 0.000 1.014 180 L CA -0.430 54.497 54.840 0.144 0.000 0.820 180 L CB 1.564 43.670 42.059 0.078 0.000 1.352 180 L HN 0.597 nan 8.230 nan 0.000 0.421 181 L N 1.890 123.123 121.223 0.016 0.000 2.361 181 L HA 0.311 4.649 4.340 -0.004 0.000 0.278 181 L C -0.146 176.661 176.870 -0.105 0.000 1.113 181 L CA 0.262 55.013 54.840 -0.148 0.000 0.849 181 L CB 0.731 42.695 42.059 -0.160 0.000 1.155 181 L HN 0.615 nan 8.230 nan 0.000 0.452 182 Q N 2.030 121.751 119.800 -0.132 0.000 2.341 182 Q HA 0.223 4.561 4.340 -0.004 0.000 0.268 182 Q C 0.081 176.020 176.000 -0.101 0.000 1.013 182 Q CA -0.429 55.321 55.803 -0.087 0.000 0.798 182 Q CB 1.456 30.157 28.738 -0.063 0.000 1.253 182 Q HN 0.695 nan 8.270 nan 0.000 0.457 183 S N 2.900 118.552 115.700 -0.080 0.000 3.521 183 S HA -0.282 4.185 4.470 -0.004 0.000 0.362 183 S C 0.851 175.389 174.600 -0.104 0.000 1.044 183 S CA 0.966 59.120 58.200 -0.077 0.000 1.091 183 S CB -1.649 61.517 63.200 -0.058 0.000 0.908 183 S HN 1.261 nan 8.310 nan 0.000 0.473 184 G N -1.303 107.414 108.800 -0.137 0.000 2.234 184 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.235 184 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.235 184 G C 0.026 174.789 174.900 -0.228 0.000 0.997 184 G CA 0.177 45.174 45.100 -0.173 0.000 0.623 184 G HN 0.625 nan 8.290 nan 0.000 0.514 185 L N -1.077 120.015 121.223 -0.219 0.000 2.391 185 L HA 0.766 5.103 4.340 -0.004 0.000 0.266 185 L C -0.008 176.594 176.870 -0.447 0.000 1.035 185 L CA -1.523 53.175 54.840 -0.238 0.000 0.877 185 L CB 0.917 42.906 42.059 -0.118 0.000 1.504 185 L HN 0.039 nan 8.230 nan 0.000 0.503 186 Y N -0.878 119.238 120.300 -0.306 0.000 2.377 186 Y HA 0.451 4.999 4.550 -0.004 0.000 0.339 186 Y C 0.068 175.543 175.900 -0.709 0.000 1.011 186 Y CA -0.550 57.237 58.100 -0.521 0.000 1.093 186 Y CB 2.048 40.057 38.460 -0.751 0.000 1.201 186 Y HN 0.307 nan 8.280 nan 0.000 0.455 187 T N 5.216 119.648 114.554 -0.203 0.000 2.887 187 T HA 0.667 5.015 4.350 -0.004 0.000 0.288 187 T C -0.837 173.903 174.700 0.067 0.000 1.021 187 T CA -0.703 61.350 62.100 -0.078 0.000 1.000 187 T CB 1.348 70.207 68.868 -0.014 0.000 1.034 187 T HN 0.576 nan 8.240 nan 0.000 0.467 188 M N 2.099 121.805 119.600 0.176 0.000 2.773 188 M HA 0.647 5.125 4.480 -0.004 0.000 0.270 188 M C -1.783 174.651 176.300 0.224 0.000 1.238 188 M CA -0.538 54.900 55.300 0.229 0.000 0.832 188 M CB 1.866 34.652 32.600 0.309 0.000 1.672 188 M HN 0.805 nan 8.290 nan 0.000 0.480 189 S N 0.738 116.599 115.700 0.268 0.000 2.588 189 S HA 0.883 5.350 4.470 -0.004 0.000 0.269 189 S C -0.996 173.829 174.600 0.375 0.000 1.157 189 S CA -0.253 58.122 58.200 0.292 0.000 0.824 189 S CB 1.593 64.957 63.200 0.273 0.000 1.126 189 S HN 1.130 nan 8.310 nan 0.000 0.464 190 S N -0.026 115.900 115.700 0.378 0.000 2.732 190 S HA 0.959 5.427 4.470 -0.004 0.000 0.293 190 S C -0.827 174.008 174.600 0.393 0.000 1.159 190 S CA -0.441 57.986 58.200 0.378 0.000 0.847 190 S CB 1.347 64.802 63.200 0.426 0.000 1.169 190 S HN 1.950 nan 8.310 nan 0.000 0.501 191 S N -0.499 115.321 115.700 0.199 0.000 2.540 191 S HA 0.781 5.249 4.470 -0.004 0.000 0.275 191 S C -0.753 173.640 174.600 -0.345 0.000 1.123 191 S CA -0.626 57.572 58.200 -0.003 0.000 0.907 191 S CB 0.886 64.196 63.200 0.184 0.000 1.081 191 S HN 1.860 nan 8.310 nan 0.000 0.476 192 V N -0.790 118.740 119.914 -0.640 0.000 2.680 192 V HA 0.872 4.990 4.120 -0.004 0.000 0.309 192 V C -0.415 175.452 176.094 -0.379 0.000 1.052 192 V CA -0.531 61.393 62.300 -0.625 0.000 0.908 192 V CB 1.443 32.727 31.823 -0.899 0.000 1.001 192 V HN 0.917 nan 8.190 nan 0.000 0.431 193 T N 3.681 118.083 114.554 -0.252 0.000 2.797 193 T HA 0.747 5.095 4.350 -0.004 0.000 0.279 193 T C -0.306 174.314 174.700 -0.133 0.000 0.991 193 T CA -0.384 61.621 62.100 -0.158 0.000 0.979 193 T CB 1.440 70.253 68.868 -0.092 0.000 0.943 193 T HN 1.214 nan 8.240 nan 0.000 0.444 194 V N 2.625 122.484 119.914 -0.091 0.000 2.914 194 V HA 0.562 4.680 4.120 -0.004 0.000 0.314 194 V C -2.284 173.810 176.094 0.001 0.000 1.084 194 V CA -2.533 59.743 62.300 -0.041 0.000 0.963 194 V CB 1.544 33.356 31.823 -0.018 0.000 1.025 194 V HN 0.431 nan 8.190 nan 0.000 0.432 195 P HA 0.016 nan 4.420 nan 0.000 0.211 195 P C 0.781 178.090 177.300 0.015 0.000 1.181 195 P CA 2.165 65.270 63.100 0.008 0.000 0.929 195 P CB -0.005 31.702 31.700 0.012 0.000 0.789 196 G N -2.022 106.795 108.800 0.029 0.000 2.971 196 G HA2 0.539 4.497 3.960 -0.004 0.000 0.235 196 G HA3 0.539 4.497 3.960 -0.004 0.000 0.235 196 G C -0.094 174.839 174.900 0.055 0.000 1.351 196 G CA -0.234 44.886 45.100 0.033 0.000 1.039 196 G HN 0.317 nan 8.290 nan 0.000 0.563 197 G N -1.928 106.907 108.800 0.058 0.000 2.667 197 G HA2 0.525 4.482 3.960 -0.004 0.000 0.250 197 G HA3 0.525 4.482 3.960 -0.004 0.000 0.250 197 G C 0.900 175.863 174.900 0.103 0.000 1.212 197 G CA 0.793 45.945 45.100 0.088 0.000 0.874 197 G HN 1.913 nan 8.290 nan 0.000 0.561 198 G N -0.364 108.531 108.800 0.157 0.000 2.460 198 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.259 198 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.259 198 G C 0.625 175.596 174.900 0.119 0.000 0.959 198 G CA 0.793 45.951 45.100 0.096 0.000 1.330 198 G HN 1.642 nan 8.290 nan 0.000 0.451 199 W N 1.292 122.597 121.300 0.009 0.000 2.392 199 W HA 0.232 4.890 4.660 -0.003 0.000 0.279 199 W C -1.456 175.076 176.519 0.022 0.000 1.225 199 W CA 0.395 57.748 57.345 0.013 0.000 1.233 199 W CB -1.085 28.385 29.460 0.017 0.000 1.122 199 W HN 0.453 nan 8.180 nan 0.000 0.561 200 P HA 0.058 nan 4.420 nan 0.000 0.257 200 P C -0.035 177.176 177.300 -0.150 0.000 1.227 200 P CA 0.979 63.833 63.100 -0.410 0.000 0.981 200 P CB 1.002 32.395 31.700 -0.513 0.000 1.044 201 S N 1.335 117.008 115.700 -0.044 0.000 5.444 201 S HA 0.409 4.877 4.470 -0.004 0.000 0.141 201 S C -0.205 174.415 174.600 0.033 0.000 1.258 201 S CA 0.054 58.251 58.200 -0.006 0.000 1.126 201 S CB -0.416 62.789 63.200 0.010 0.000 2.053 201 S HN 0.348 nan 8.310 nan 0.000 0.692 202 A N 2.710 125.568 122.820 0.063 0.000 2.520 202 A HA 0.451 4.768 4.320 -0.004 0.000 0.245 202 A C 0.003 177.661 177.584 0.122 0.000 1.072 202 A CA 0.310 52.395 52.037 0.080 0.000 0.761 202 A CB -0.407 18.643 19.000 0.084 0.000 1.004 202 A HN 0.445 nan 8.150 nan 0.000 0.499 203 T N 4.088 118.707 114.554 0.109 0.000 2.840 203 T HA 0.180 4.528 4.350 -0.004 0.000 0.276 203 T C 1.782 176.585 174.700 0.171 0.000 0.912 203 T CA -0.160 62.026 62.100 0.143 0.000 1.116 203 T CB 0.092 69.019 68.868 0.098 0.000 0.895 203 T HN 0.437 nan 8.240 nan 0.000 0.570 204 V N 3.176 123.242 119.914 0.254 0.000 2.226 204 V HA -0.247 3.871 4.120 -0.004 0.000 0.254 204 V C 1.262 177.513 176.094 0.262 0.000 1.065 204 V CA 1.811 64.282 62.300 0.285 0.000 1.039 204 V CB -1.343 30.686 31.823 0.343 0.000 0.653 204 V HN 1.177 nan 8.190 nan 0.000 0.450 205 T N -0.480 114.196 114.554 0.204 0.000 0.559 205 T HA -0.162 4.186 4.350 -0.004 0.000 0.772 205 T C -0.352 174.239 174.700 -0.181 0.000 0.992 205 T CA 0.249 62.376 62.100 0.045 0.000 4.066 205 T CB -1.302 67.582 68.868 0.027 0.000 2.296 205 T HN 1.111 nan 8.240 nan 0.000 0.396 206 c N 2.518 120.836 118.600 -0.470 0.000 2.391 206 c HA 0.909 5.477 4.570 -0.004 0.000 0.339 206 c C 0.327 174.137 174.090 -0.466 0.000 1.205 206 c CA -0.699 55.057 56.329 -0.954 0.000 1.937 206 c CB 1.562 43.313 42.510 -1.266 0.000 2.341 206 c HN 0.979 nan 8.230 nan 0.000 0.516 207 S N 1.426 116.873 115.700 -0.421 0.000 2.707 207 S HA 0.631 5.098 4.470 -0.004 0.000 0.303 207 S C -0.456 174.004 174.600 -0.233 0.000 1.132 207 S CA -0.519 57.535 58.200 -0.242 0.000 1.046 207 S CB 1.270 64.369 63.200 -0.167 0.000 1.004 207 S HN 1.566 nan 8.310 nan 0.000 0.483 208 V N 1.339 121.141 119.914 -0.187 0.000 2.555 208 V HA 1.006 5.123 4.120 -0.004 0.000 0.302 208 V C -0.385 175.639 176.094 -0.117 0.000 1.038 208 V CA -0.628 61.574 62.300 -0.162 0.000 0.887 208 V CB 1.184 32.909 31.823 -0.164 0.000 0.991 208 V HN 1.035 nan 8.190 nan 0.000 0.434 209 A N 3.988 126.745 122.820 -0.104 0.000 2.386 209 A HA 0.820 5.137 4.320 -0.004 0.000 0.311 209 A C -1.281 176.277 177.584 -0.043 0.000 1.068 209 A CA -0.576 51.420 52.037 -0.067 0.000 0.743 209 A CB 1.480 20.440 19.000 -0.066 0.000 1.258 209 A HN 1.449 nan 8.150 nan 0.000 0.429 210 H N 2.691 121.676 119.070 -0.143 0.000 2.727 210 H HA 0.515 5.069 4.556 -0.004 0.000 0.330 210 H C -2.554 172.713 175.328 -0.102 0.000 0.986 210 H CA -1.943 54.007 56.048 -0.164 0.000 1.251 210 H CB 1.986 31.648 29.762 -0.167 0.000 1.493 210 H HN 0.304 nan 8.280 nan 0.000 0.515 211 P HA -0.054 nan 4.420 nan 0.000 0.202 211 P C -0.356 176.745 177.300 -0.333 0.000 1.171 211 P CA 1.458 64.419 63.100 -0.231 0.000 0.925 211 P CB -0.125 31.474 31.700 -0.169 0.000 0.760 212 A N -0.783 121.787 122.820 -0.417 0.000 2.618 212 A HA 0.340 4.658 4.320 -0.004 0.000 0.293 212 A C 0.779 178.157 177.584 -0.343 0.000 1.413 212 A CA 1.193 53.049 52.037 -0.302 0.000 1.074 212 A CB -1.093 17.787 19.000 -0.201 0.000 1.087 212 A HN 0.201 nan 8.150 nan 0.000 0.553 213 S N -0.193 115.401 115.700 -0.176 0.000 7.065 213 S HA 0.038 4.506 4.470 -0.004 0.000 0.056 213 S C 0.078 174.653 174.600 -0.041 0.000 1.410 213 S CA 0.527 58.696 58.200 -0.052 0.000 1.148 213 S CB -0.964 62.264 63.200 0.047 0.000 1.338 213 S HN 2.281 nan 8.310 nan 0.000 0.534 214 S N 1.015 116.676 115.700 -0.064 0.000 3.488 214 S HA 0.078 4.546 4.470 -0.004 0.000 0.820 214 S C -1.172 173.421 174.600 -0.012 0.000 0.493 214 S CA 0.700 58.875 58.200 -0.041 0.000 1.476 214 S CB -1.254 61.931 63.200 -0.025 0.000 0.932 214 S HN 0.783 nan 8.310 nan 0.000 1.058 215 T N 4.344 118.893 114.554 -0.008 0.000 2.952 215 T HA 0.681 5.028 4.350 -0.004 0.000 0.305 215 T C -0.878 173.813 174.700 -0.014 0.000 1.064 215 T CA -0.626 61.480 62.100 0.009 0.000 1.008 215 T CB 2.105 71.007 68.868 0.057 0.000 1.078 215 T HN 0.580 nan 8.240 nan 0.000 0.459 216 T N 2.325 116.864 114.554 -0.024 0.000 3.186 216 T HA 0.491 4.839 4.350 -0.004 0.000 0.320 216 T C -0.508 174.166 174.700 -0.043 0.000 0.955 216 T CA -0.520 61.556 62.100 -0.040 0.000 1.030 216 T CB 0.858 69.704 68.868 -0.036 0.000 1.013 216 T HN 0.449 nan 8.240 nan 0.000 0.454 217 V N 2.519 122.396 119.914 -0.062 0.000 2.513 217 V HA 0.626 4.744 4.120 -0.004 0.000 0.299 217 V C -0.626 175.417 176.094 -0.085 0.000 1.035 217 V CA -0.866 61.395 62.300 -0.066 0.000 0.889 217 V CB 2.048 33.824 31.823 -0.079 0.000 0.988 217 V HN 0.761 nan 8.190 nan 0.000 0.440 218 D N 2.542 122.901 120.400 -0.069 0.000 2.421 218 D HA 0.483 5.121 4.640 -0.004 0.000 0.254 218 D C -0.594 175.674 176.300 -0.055 0.000 1.238 218 D CA -0.450 53.503 54.000 -0.077 0.000 0.919 218 D CB 1.464 42.234 40.800 -0.051 0.000 1.152 218 D HN 0.324 nan 8.370 nan 0.000 0.552 219 K N 2.138 122.493 120.400 -0.074 0.000 2.235 219 K HA 0.360 4.678 4.320 -0.004 0.000 0.266 219 K C 0.765 177.364 176.600 -0.002 0.000 0.980 219 K CA -0.532 55.741 56.287 -0.023 0.000 0.849 219 K CB 0.961 33.447 32.500 -0.024 0.000 1.098 219 K HN 0.156 nan 8.250 nan 0.000 0.445 220 K N 3.275 123.705 120.400 0.050 0.000 2.353 220 K HA 0.200 4.518 4.320 -0.004 0.000 0.206 220 K C 0.210 176.902 176.600 0.153 0.000 1.191 220 K CA -0.003 56.340 56.287 0.094 0.000 0.897 220 K CB 0.112 32.660 32.500 0.081 0.000 1.283 220 K HN 0.252 nan 8.250 nan 0.000 0.477 221 L N 0.000 121.301 121.223 0.131 0.000 2.949 221 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 221 L CA 0.000 54.930 54.840 0.150 0.000 0.813 221 L CB 0.000 42.131 42.059 0.119 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502