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 3fb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 V N 3.259 123.174 119.914 0.002 0.000 2.539 2 V HA -0.133 3.987 4.120 -0.000 0.000 0.300 2 V C 1.450 177.545 176.094 0.002 0.000 1.019 2 V CA 1.126 63.432 62.300 0.010 0.000 1.160 2 V CB 0.039 31.868 31.823 0.010 0.000 0.901 2 V HN 0.755 nan 8.190 nan 0.000 0.481 3 Q N 3.699 123.506 119.800 0.012 0.000 2.163 3 Q HA 0.132 4.472 4.340 -0.000 0.000 0.198 3 Q C -0.331 175.662 176.000 -0.012 0.000 0.954 3 Q CA 0.607 56.410 55.803 -0.000 0.000 0.851 3 Q CB 0.229 28.979 28.738 0.018 0.000 0.928 3 Q HN 0.516 nan 8.270 nan 0.000 0.459 4 L N 1.185 122.407 121.223 -0.002 0.000 2.349 4 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 4 L C -1.024 175.839 176.870 -0.012 0.000 0.996 4 L CA 0.019 54.844 54.840 -0.025 0.000 0.825 4 L CB 1.953 43.987 42.059 -0.041 0.000 1.243 4 L HN -0.030 nan 8.230 nan 0.000 0.412 5 Q N 3.805 123.590 119.800 -0.025 0.000 2.372 5 Q HA 0.519 4.859 4.340 -0.000 0.000 0.259 5 Q C -1.042 174.952 176.000 -0.009 0.000 0.993 5 Q CA -0.395 55.401 55.803 -0.012 0.000 0.854 5 Q CB 1.792 30.521 28.738 -0.016 0.000 1.231 5 Q HN 0.506 nan 8.270 nan 0.000 0.462 6 Q N 2.695 122.499 119.800 0.008 0.000 2.337 6 Q HA 0.435 4.775 4.340 -0.000 0.000 0.266 6 Q C -2.416 173.593 176.000 0.015 0.000 1.023 6 Q CA -2.297 53.521 55.803 0.026 0.000 0.829 6 Q CB 1.679 30.446 28.738 0.047 0.000 1.306 6 Q HN 0.332 nan 8.270 nan 0.000 0.449 7 P HA -0.044 nan 4.420 nan 0.000 0.262 7 P C 0.776 178.066 177.300 -0.016 0.000 1.199 7 P CA 0.332 63.431 63.100 -0.001 0.000 0.763 7 P CB 0.625 32.328 31.700 0.006 0.000 0.790 8 G N 3.142 111.920 108.800 -0.037 0.000 2.505 8 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.220 8 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.220 8 G C 0.484 175.341 174.900 -0.073 0.000 1.145 8 G CA 1.054 46.118 45.100 -0.060 0.000 0.761 8 G HN 0.762 nan 8.290 nan 0.000 0.571 9 A N -1.727 121.048 122.820 -0.076 0.000 2.593 9 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 9 A C -1.391 176.162 177.584 -0.051 0.000 1.126 9 A CA -0.612 51.377 52.037 -0.079 0.000 0.695 9 A CB 1.609 20.524 19.000 -0.140 0.000 1.290 9 A HN 0.034 nan 8.150 nan 0.000 0.414 10 E N 0.405 120.582 120.200 -0.038 0.000 2.415 10 E HA 0.282 4.632 4.350 -0.000 0.000 0.302 10 E C -1.963 174.633 176.600 -0.008 0.000 0.907 10 E CA -0.504 55.886 56.400 -0.017 0.000 0.798 10 E CB 1.815 31.511 29.700 -0.007 0.000 1.315 10 E HN 0.538 nan 8.360 nan 0.000 0.396 11 L N 2.706 123.930 121.223 0.002 0.000 2.357 11 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 11 L C -0.970 175.924 176.870 0.040 0.000 1.080 11 L CA -0.451 54.405 54.840 0.027 0.000 0.803 11 L CB 1.505 43.598 42.059 0.057 0.000 1.174 11 L HN 0.315 nan 8.230 nan 0.000 0.443 12 V N 3.840 123.788 119.914 0.055 0.000 2.891 12 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 12 V C -0.634 175.495 176.094 0.059 0.000 1.171 12 V CA -1.124 61.204 62.300 0.045 0.000 0.943 12 V CB 1.997 33.837 31.823 0.029 0.000 1.037 12 V HN 0.674 nan 8.190 nan 0.000 0.427 13 K N 4.801 125.229 120.400 0.047 0.000 2.205 13 K HA 0.411 4.731 4.320 -0.000 0.000 0.279 13 K C -2.512 174.108 176.600 0.033 0.000 1.027 13 K CA -1.632 54.682 56.287 0.044 0.000 0.932 13 K CB 1.058 33.579 32.500 0.034 0.000 1.032 13 K HN 0.411 nan 8.250 nan 0.000 0.466 14 P HA -0.185 nan 4.420 nan 0.000 0.261 14 P C 0.648 177.958 177.300 0.016 0.000 1.165 14 P CA 1.119 64.235 63.100 0.027 0.000 0.759 14 P CB 0.478 32.193 31.700 0.026 0.000 0.772 15 G N 1.564 110.371 108.800 0.012 0.000 2.268 15 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.240 15 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.240 15 G C 0.458 175.356 174.900 -0.002 0.000 1.010 15 G CA 0.252 45.355 45.100 0.004 0.000 0.618 15 G HN 0.887 nan 8.290 nan 0.000 0.516 16 A N -0.119 122.702 122.820 0.002 0.000 2.267 16 A HA 0.865 5.184 4.320 -0.000 0.000 0.271 16 A C 0.791 178.366 177.584 -0.014 0.000 1.131 16 A CA 1.107 53.141 52.037 -0.004 0.000 0.818 16 A CB 0.676 19.678 19.000 0.003 0.000 1.118 16 A HN 2.124 nan 8.150 nan 0.000 0.501 17 S N -1.559 114.127 115.700 -0.023 0.000 2.540 17 S HA 0.590 5.060 4.470 -0.000 0.000 0.275 17 S C -1.108 173.465 174.600 -0.045 0.000 1.123 17 S CA -0.366 57.809 58.200 -0.040 0.000 0.907 17 S CB 1.158 64.328 63.200 -0.050 0.000 1.081 17 S HN 1.856 nan 8.310 nan 0.000 0.476 18 V N 2.312 122.187 119.914 -0.064 0.000 2.769 18 V HA 0.713 4.832 4.120 -0.000 0.000 0.312 18 V C -0.966 175.069 176.094 -0.098 0.000 1.061 18 V CA -0.816 61.445 62.300 -0.065 0.000 0.931 18 V CB 1.899 33.688 31.823 -0.056 0.000 1.010 18 V HN 1.064 nan 8.190 nan 0.000 0.433 19 K N 6.665 127.023 120.400 -0.071 0.000 2.414 19 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 19 K C -0.746 175.827 176.600 -0.045 0.000 1.037 19 K CA -0.530 55.715 56.287 -0.069 0.000 0.980 19 K CB 0.674 33.161 32.500 -0.021 0.000 1.280 19 K HN 0.726 nan 8.250 nan 0.000 0.451 20 L N 2.003 123.137 121.223 -0.149 0.000 2.476 20 L HA 0.197 4.537 4.340 -0.000 0.000 0.255 20 L C 0.665 177.498 176.870 -0.061 0.000 1.218 20 L CA -0.125 54.643 54.840 -0.119 0.000 0.819 20 L CB 0.937 42.862 42.059 -0.224 0.000 1.119 20 L HN 0.710 nan 8.230 nan 0.000 0.485 21 S N -0.953 114.762 115.700 0.025 0.000 2.732 21 S HA 0.670 5.139 4.470 -0.000 0.000 0.293 21 S C -1.017 173.657 174.600 0.123 0.000 1.159 21 S CA -0.864 57.308 58.200 -0.048 0.000 0.847 21 S CB 2.058 65.195 63.200 -0.105 0.000 1.169 21 S HN 0.754 nan 8.310 nan 0.000 0.501 22 c N 2.039 120.610 118.600 -0.049 0.000 3.096 22 c HA 0.524 5.094 4.570 -0.000 0.000 0.391 22 c C -1.368 172.641 174.090 -0.135 0.000 1.085 22 c CA -0.574 55.731 56.329 -0.039 0.000 1.289 22 c CB -0.357 42.128 42.510 -0.042 0.000 1.685 22 c HN 1.139 nan 8.230 nan 0.000 0.515 23 K N 4.952 125.289 120.400 -0.105 0.000 2.185 23 K HA 0.848 5.167 4.320 -0.000 0.000 0.269 23 K C 0.086 176.642 176.600 -0.073 0.000 0.987 23 K CA -0.157 56.072 56.287 -0.097 0.000 0.865 23 K CB 1.796 34.255 32.500 -0.067 0.000 1.090 23 K HN 0.750 nan 8.250 nan 0.000 0.450 24 A N 2.229 125.006 122.820 -0.072 0.000 2.240 24 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 24 A C -0.390 177.160 177.584 -0.057 0.000 1.121 24 A CA -0.081 51.918 52.037 -0.063 0.000 0.851 24 A CB 0.491 19.450 19.000 -0.068 0.000 1.167 24 A HN 1.100 nan 8.150 nan 0.000 0.503 25 S N -2.698 112.965 115.700 -0.061 0.000 2.645 25 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 25 S C 0.030 174.576 174.600 -0.089 0.000 1.110 25 S CA 0.320 58.477 58.200 -0.072 0.000 0.823 25 S CB 0.238 63.403 63.200 -0.059 0.000 1.091 25 S HN 2.888 nan 8.310 nan 0.000 0.466 26 G N 0.608 109.329 108.800 -0.132 0.000 2.484 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.225 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.225 26 G C -0.766 173.988 174.900 -0.244 0.000 1.250 26 G CA -0.290 44.692 45.100 -0.197 0.000 0.926 26 G HN 1.315 nan 8.290 nan 0.000 0.581 27 Y N 1.886 122.100 120.300 -0.144 0.000 2.346 27 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 27 Y C 1.315 176.891 175.900 -0.540 0.000 1.178 27 Y CA 0.806 58.713 58.100 -0.321 0.000 1.331 27 Y CB 1.451 39.759 38.460 -0.252 0.000 1.253 27 Y HN 0.826 nan 8.280 nan 0.000 0.529 28 T N 0.458 114.666 114.554 -0.576 0.000 2.912 28 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 28 T C -1.096 173.134 174.700 -0.782 0.000 1.052 28 T CA -0.826 60.931 62.100 -0.571 0.000 0.996 28 T CB 1.205 69.935 68.868 -0.230 0.000 1.070 28 T HN 0.312 nan 8.240 nan 0.000 0.465 29 F N -0.126 119.845 119.950 0.034 0.000 2.706 29 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 29 F C 1.654 177.445 175.800 -0.014 0.000 1.123 29 F CA -1.432 56.576 58.000 0.013 0.000 0.978 29 F CB 1.380 40.384 39.000 0.007 0.000 1.404 29 F HN 0.608 nan 8.300 nan 0.000 0.497 30 T N -1.440 113.234 114.554 0.199 0.000 3.129 30 T HA -0.017 4.332 4.350 -0.000 0.000 0.251 30 T C 1.348 176.065 174.700 0.029 0.000 1.117 30 T CA 1.170 63.311 62.100 0.070 0.000 1.034 30 T CB -0.413 68.489 68.868 0.058 0.000 0.968 30 T HN 0.539 nan 8.240 nan 0.000 0.526 31 S N -0.060 115.703 115.700 0.104 0.000 2.577 31 S HA 0.196 4.666 4.470 -0.000 0.000 0.219 31 S C -0.041 174.634 174.600 0.125 0.000 0.962 31 S CA -0.645 57.615 58.200 0.099 0.000 0.921 31 S CB -0.044 63.213 63.200 0.096 0.000 0.789 31 S HN 0.304 nan 8.310 nan 0.000 0.497 32 D N 1.763 122.199 120.400 0.059 0.000 2.304 32 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 32 D C -1.130 175.083 176.300 -0.145 0.000 1.107 32 D CA 0.125 54.166 54.000 0.069 0.000 0.885 32 D CB 0.597 41.438 40.800 0.068 0.000 1.192 32 D HN 0.425 nan 8.370 nan 0.000 0.436 33 W N 1.869 123.196 121.300 0.046 0.000 2.587 33 W HA 0.436 5.096 4.660 -0.000 0.000 0.324 33 W C -0.417 176.092 176.519 -0.016 0.000 1.040 33 W CA -0.756 56.583 57.345 -0.011 0.000 1.222 33 W CB 0.893 30.344 29.460 -0.015 0.000 1.381 33 W HN 0.088 nan 8.180 nan 0.000 0.483 34 I N 4.156 124.763 120.570 0.060 0.000 2.339 34 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 34 I C 0.297 176.329 176.117 -0.140 0.000 0.994 34 I CA -0.651 60.627 61.300 -0.037 0.000 1.191 34 I CB 0.497 38.449 38.000 -0.080 0.000 1.343 34 I HN 0.349 nan 8.210 nan 0.000 0.458 35 H N 3.954 122.922 119.070 -0.169 0.000 2.595 35 H HA 0.406 4.961 4.556 -0.000 0.000 0.346 35 H C -1.395 173.575 175.328 -0.598 0.000 1.181 35 H CA -0.577 55.360 56.048 -0.184 0.000 1.242 35 H CB 1.643 31.401 29.762 -0.007 0.000 1.652 35 H HN 0.477 nan 8.280 nan 0.000 0.548 36 W N 0.766 121.983 121.300 -0.137 0.000 2.683 36 W HA 0.444 5.104 4.660 -0.000 0.000 0.329 36 W C -1.031 175.451 176.519 -0.062 0.000 1.037 36 W CA -0.500 56.789 57.345 -0.092 0.000 1.232 36 W CB 1.613 31.013 29.460 -0.100 0.000 1.390 36 W HN 0.135 nan 8.180 nan 0.000 0.465 37 V N 3.559 123.633 119.914 0.268 0.000 2.487 37 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 37 V C -0.095 176.232 176.094 0.389 0.000 1.028 37 V CA -1.503 60.979 62.300 0.303 0.000 0.860 37 V CB 1.501 33.506 31.823 0.303 0.000 0.991 37 V HN 0.436 nan 8.190 nan 0.000 0.427 38 K N 3.960 124.532 120.400 0.287 0.000 2.144 38 K HA 0.606 4.926 4.320 -0.000 0.000 0.270 38 K C -0.589 176.029 176.600 0.031 0.000 1.005 38 K CA -0.454 55.851 56.287 0.030 0.000 0.932 38 K CB 1.135 33.691 32.500 0.093 0.000 1.021 38 K HN 0.775 nan 8.250 nan 0.000 0.462 39 Q N 3.893 123.628 119.800 -0.108 0.000 2.406 39 Q HA 0.207 4.547 4.340 -0.000 0.000 0.244 39 Q C -1.463 174.484 176.000 -0.088 0.000 0.884 39 Q CA -0.602 55.203 55.803 0.004 0.000 0.813 39 Q CB 1.113 29.942 28.738 0.152 0.000 1.368 39 Q HN 0.599 nan 8.270 nan 0.000 0.439 40 R N 3.566 124.023 120.500 -0.073 0.000 2.539 40 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 40 R C -2.137 174.058 176.300 -0.174 0.000 1.077 40 R CA -1.595 54.417 56.100 -0.146 0.000 1.097 40 R CB 0.373 30.568 30.300 -0.174 0.000 1.018 40 R HN 0.474 nan 8.270 nan 0.000 0.483 41 P HA -0.134 nan 4.420 nan 0.000 0.262 41 P C 0.582 177.766 177.300 -0.192 0.000 1.182 41 P CA 0.968 63.986 63.100 -0.137 0.000 0.761 41 P CB 0.794 32.431 31.700 -0.105 0.000 0.795 42 G N 2.472 111.231 108.800 -0.068 0.000 2.454 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 42 G C 0.225 175.224 174.900 0.164 0.000 1.138 42 G CA 0.082 45.195 45.100 0.021 0.000 0.667 42 G HN 0.751 nan 8.290 nan 0.000 0.512 43 H N 0.838 119.917 119.070 0.015 0.000 2.505 43 H HA 0.511 5.067 4.556 -0.000 0.000 0.358 43 H C 1.322 176.665 175.328 0.025 0.000 1.304 43 H CA -0.809 55.251 56.048 0.021 0.000 1.393 43 H CB 0.824 30.602 29.762 0.026 0.000 1.591 43 H HN 0.511 nan 8.280 nan 0.000 0.595 44 G N -0.118 108.786 108.800 0.173 0.000 2.508 44 G HA2 0.342 4.302 3.960 -0.000 0.000 0.278 44 G HA3 0.342 4.302 3.960 -0.000 0.000 0.278 44 G C -0.406 174.567 174.900 0.123 0.000 1.389 44 G CA -0.807 44.357 45.100 0.108 0.000 1.050 44 G HN 0.393 nan 8.290 nan 0.000 0.522 45 L N -0.137 121.155 121.223 0.115 0.000 2.380 45 L HA 0.399 4.738 4.340 -0.000 0.000 0.273 45 L C 0.278 177.267 176.870 0.198 0.000 1.138 45 L CA -0.062 54.876 54.840 0.163 0.000 0.832 45 L CB 1.013 43.172 42.059 0.166 0.000 1.124 45 L HN 0.536 nan 8.230 nan 0.000 0.454 46 E N 2.633 122.969 120.200 0.227 0.000 2.255 46 E HA 0.127 4.476 4.350 -0.000 0.000 0.256 46 E C -1.342 175.452 176.600 0.323 0.000 0.887 46 E CA -0.803 55.749 56.400 0.254 0.000 0.782 46 E CB 1.001 30.823 29.700 0.203 0.000 1.214 46 E HN 0.488 nan 8.360 nan 0.000 0.417 47 W N 6.716 128.124 121.300 0.179 0.000 2.257 47 W HA -0.004 4.656 4.660 -0.000 0.000 0.337 47 W C 0.052 176.703 176.519 0.220 0.000 1.321 47 W CA 0.127 57.589 57.345 0.195 0.000 1.267 47 W CB 0.490 30.067 29.460 0.194 0.000 1.187 47 W HN 0.610 nan 8.180 nan 0.000 0.565 48 I N 4.093 124.498 120.570 -0.274 0.000 3.194 48 I HA 0.406 4.576 4.170 -0.000 0.000 0.271 48 I C 1.252 177.026 176.117 -0.572 0.000 1.150 48 I CA 1.003 62.187 61.300 -0.193 0.000 1.440 48 I CB -1.087 36.925 38.000 0.020 0.000 1.276 48 I HN 0.534 nan 8.210 nan 0.000 0.457 49 G N 1.216 109.349 108.800 -1.112 0.000 2.441 49 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 49 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 49 G C -1.663 172.792 174.900 -0.742 0.000 1.393 49 G CA -0.376 44.053 45.100 -1.118 0.000 0.796 49 G HN 0.170 nan 8.290 nan 0.000 0.494 50 E N -1.238 118.759 120.200 -0.338 0.000 2.433 50 E HA 0.762 5.112 4.350 -0.000 0.000 0.278 50 E C -1.853 174.771 176.600 0.039 0.000 0.976 50 E CA -0.981 55.374 56.400 -0.076 0.000 0.793 50 E CB 2.795 32.538 29.700 0.072 0.000 1.311 50 E HN 0.847 nan 8.360 nan 0.000 0.460 51 I N 1.486 122.130 120.570 0.122 0.000 2.841 51 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 51 I C -1.682 174.341 176.117 -0.157 0.000 1.304 51 I CA -1.120 60.216 61.300 0.059 0.000 1.019 51 I CB 2.168 40.190 38.000 0.036 0.000 1.282 51 I HN 0.759 nan 8.210 nan 0.000 0.432 52 I N 8.700 129.002 120.570 -0.447 0.000 2.460 52 I HA 0.441 4.610 4.170 -0.000 0.000 0.277 52 I C -2.035 173.884 176.117 -0.330 0.000 1.057 52 I CA -2.293 58.517 61.300 -0.817 0.000 1.179 52 I CB 1.497 38.628 38.000 -1.449 0.000 1.329 52 I HN 0.435 nan 8.210 nan 0.000 0.478 53 P HA -0.187 nan 4.420 nan 0.000 0.216 53 P C 1.212 178.468 177.300 -0.073 0.000 1.150 53 P CA 1.269 64.311 63.100 -0.096 0.000 0.843 53 P CB 0.059 31.719 31.700 -0.066 0.000 0.787 54 S N -3.471 112.175 115.700 -0.091 0.000 2.954 54 S HA -0.015 4.455 4.470 -0.000 0.000 0.234 54 S C 0.820 175.457 174.600 0.062 0.000 0.978 54 S CA 0.167 58.351 58.200 -0.027 0.000 1.045 54 S CB -1.161 62.021 63.200 -0.028 0.000 0.807 54 S HN 0.212 nan 8.310 nan 0.000 0.508 55 Y N -0.748 119.477 120.300 -0.126 0.000 2.525 55 Y HA 0.329 4.879 4.550 -0.000 0.000 0.300 55 Y C 1.427 177.282 175.900 -0.075 0.000 0.988 55 Y CA 0.436 58.480 58.100 -0.094 0.000 0.937 55 Y CB -0.070 38.321 38.460 -0.115 0.000 1.400 55 Y HN 0.353 nan 8.280 nan 0.000 0.572 56 G N 1.716 110.499 108.800 -0.028 0.000 2.195 56 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.246 56 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.246 56 G C 0.413 175.329 174.900 0.028 0.000 0.984 56 G CA 0.151 45.224 45.100 -0.044 0.000 0.633 56 G HN 0.460 nan 8.290 nan 0.000 0.525 57 R N 0.877 121.466 120.500 0.149 0.000 2.543 57 R HA 0.621 4.961 4.340 -0.000 0.000 0.277 57 R C 0.106 176.489 176.300 0.138 0.000 1.074 57 R CA 0.566 56.783 56.100 0.194 0.000 1.076 57 R CB 0.501 31.008 30.300 0.345 0.000 0.993 57 R HN 0.846 nan 8.270 nan 0.000 0.459 58 A N 3.960 126.851 122.820 0.119 0.000 2.449 58 A HA 0.495 4.815 4.320 -0.000 0.000 0.302 58 A C -1.509 176.022 177.584 -0.088 0.000 1.048 58 A CA -1.005 51.025 52.037 -0.013 0.000 0.708 58 A CB 1.639 20.552 19.000 -0.146 0.000 1.274 58 A HN 0.820 nan 8.150 nan 0.000 0.410 59 N N 0.223 118.808 118.700 -0.193 0.000 2.272 59 N HA 0.664 5.404 4.740 -0.000 0.000 0.305 59 N C -1.774 173.520 175.510 -0.361 0.000 1.103 59 N CA -0.049 52.962 53.050 -0.065 0.000 0.791 59 N CB 1.668 40.261 38.487 0.176 0.000 1.356 59 N HN 0.569 nan 8.380 nan 0.000 0.486 60 Y N -0.522 119.873 120.300 0.159 0.000 2.536 60 Y HA 0.286 4.836 4.550 -0.000 0.000 0.347 60 Y C 0.507 176.544 175.900 0.229 0.000 1.000 60 Y CA -1.196 56.946 58.100 0.069 0.000 1.051 60 Y CB 0.920 39.394 38.460 0.023 0.000 1.259 60 Y HN 0.422 nan 8.280 nan 0.000 0.468 61 N N 1.810 120.730 118.700 0.367 0.000 2.434 61 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 61 N C 0.295 175.983 175.510 0.296 0.000 1.256 61 N CA 0.461 53.789 53.050 0.464 0.000 0.914 61 N CB 0.483 39.239 38.487 0.448 0.000 1.088 61 N HN 0.748 nan 8.380 nan 0.000 0.478 62 E N 2.589 122.943 120.200 0.256 0.000 2.435 62 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 62 E C 0.934 177.615 176.600 0.135 0.000 1.029 62 E CA 0.388 56.892 56.400 0.172 0.000 0.865 62 E CB 0.350 30.137 29.700 0.147 0.000 0.833 62 E HN 0.594 nan 8.360 nan 0.000 0.510 63 K N 1.066 121.556 120.400 0.149 0.000 1.991 63 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 63 K C 1.723 178.388 176.600 0.109 0.000 1.045 63 K CA 0.519 56.877 56.287 0.118 0.000 0.937 63 K CB -0.407 32.168 32.500 0.125 0.000 0.720 63 K HN 0.225 nan 8.250 nan 0.000 0.438 64 I N 0.247 120.894 120.570 0.129 0.000 3.004 64 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 64 I C 0.224 176.394 176.117 0.089 0.000 1.144 64 I CA -0.628 60.739 61.300 0.111 0.000 1.353 64 I CB 0.392 38.471 38.000 0.132 0.000 1.417 64 I HN -0.089 nan 8.210 nan 0.000 0.602 65 Q N 3.155 122.996 119.800 0.069 0.000 2.314 65 Q HA 0.157 4.497 4.340 -0.000 0.000 0.258 65 Q C -0.677 175.340 176.000 0.028 0.000 0.954 65 Q CA -0.009 55.820 55.803 0.042 0.000 0.890 65 Q CB 1.152 29.910 28.738 0.033 0.000 1.210 65 Q HN 0.586 nan 8.270 nan 0.000 0.410 66 K N 3.290 123.687 120.400 -0.006 0.000 2.363 66 K HA 0.024 4.344 4.320 -0.000 0.000 0.289 66 K C 0.200 176.754 176.600 -0.077 0.000 1.063 66 K CA 0.292 56.542 56.287 -0.061 0.000 0.967 66 K CB 0.355 32.768 32.500 -0.145 0.000 0.987 66 K HN 0.280 nan 8.250 nan 0.000 0.473 67 K N 2.148 122.509 120.400 -0.065 0.000 2.501 67 K HA 0.205 4.525 4.320 -0.000 0.000 0.204 67 K C -0.621 175.913 176.600 -0.110 0.000 1.067 67 K CA -0.195 56.050 56.287 -0.069 0.000 1.060 67 K CB 1.587 34.073 32.500 -0.025 0.000 0.873 67 K HN 0.563 nan 8.250 nan 0.000 0.540 68 A N 0.528 123.266 122.820 -0.137 0.000 2.479 68 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 68 A C -0.860 176.630 177.584 -0.158 0.000 1.121 68 A CA -0.447 51.503 52.037 -0.145 0.000 0.743 68 A CB 1.633 20.561 19.000 -0.120 0.000 1.323 68 A HN -0.029 nan 8.150 nan 0.000 0.415 69 T N 1.970 116.477 114.554 -0.079 0.000 3.186 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.320 69 T C -0.651 174.080 174.700 0.052 0.000 0.955 69 T CA -0.258 61.849 62.100 0.011 0.000 1.030 69 T CB 0.167 68.995 68.868 -0.066 0.000 1.013 69 T HN 0.508 nan 8.240 nan 0.000 0.454 70 L N 3.515 124.846 121.223 0.181 0.000 2.395 70 L HA 0.759 5.099 4.340 -0.000 0.000 0.269 70 L C 0.819 177.738 176.870 0.082 0.000 1.133 70 L CA -0.588 54.279 54.840 0.045 0.000 0.812 70 L CB 0.711 42.772 42.059 0.004 0.000 1.125 70 L HN 0.716 nan 8.230 nan 0.000 0.452 71 T N -0.768 113.849 114.554 0.106 0.000 2.853 71 T HA 0.828 5.178 4.350 -0.000 0.000 0.311 71 T C -0.784 174.060 174.700 0.241 0.000 1.307 71 T CA -0.733 61.446 62.100 0.131 0.000 1.019 71 T CB 2.183 71.100 68.868 0.081 0.000 1.264 71 T HN 0.810 nan 8.240 nan 0.000 0.497 72 A N 0.431 123.372 122.820 0.201 0.000 2.532 72 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 72 A C -1.459 176.260 177.584 0.225 0.000 1.143 72 A CA -0.649 51.524 52.037 0.227 0.000 0.728 72 A CB 1.850 20.906 19.000 0.093 0.000 1.317 72 A HN 0.925 nan 8.150 nan 0.000 0.414 73 D N 0.550 121.091 120.400 0.235 0.000 2.429 73 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 73 D C 0.382 176.739 176.300 0.095 0.000 1.257 73 D CA -0.410 53.697 54.000 0.178 0.000 0.890 73 D CB 0.528 41.512 40.800 0.307 0.000 1.267 73 D HN 0.440 nan 8.370 nan 0.000 0.521 74 K N 0.448 120.875 120.400 0.045 0.000 2.081 74 K HA -0.273 4.047 4.320 -0.000 0.000 0.222 74 K C 1.906 178.515 176.600 0.015 0.000 1.055 74 K CA 2.182 58.479 56.287 0.017 0.000 0.954 74 K CB -0.795 31.706 32.500 0.002 0.000 0.732 74 K HN 0.538 nan 8.250 nan 0.000 0.458 75 S N 1.047 116.759 115.700 0.020 0.000 2.359 75 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 75 S C 2.128 176.739 174.600 0.018 0.000 1.038 75 S CA 2.164 60.373 58.200 0.015 0.000 1.051 75 S CB -0.689 62.520 63.200 0.016 0.000 0.944 75 S HN 0.408 nan 8.310 nan 0.000 0.433 76 S N 0.515 116.238 115.700 0.039 0.000 2.603 76 S HA 0.250 4.720 4.470 -0.000 0.000 0.220 76 S C 0.703 175.314 174.600 0.018 0.000 0.967 76 S CA 0.384 58.608 58.200 0.039 0.000 0.920 76 S CB -0.645 62.603 63.200 0.080 0.000 0.773 76 S HN 0.609 nan 8.310 nan 0.000 0.529 77 S N 1.013 116.719 115.700 0.011 0.000 3.631 77 S HA -0.123 4.347 4.470 -0.000 0.000 0.366 77 S C -0.109 174.465 174.600 -0.044 0.000 0.993 77 S CA 0.926 59.115 58.200 -0.019 0.000 1.167 77 S CB -2.124 61.054 63.200 -0.037 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.454 115.985 114.554 -0.039 0.000 2.824 78 T HA 0.706 5.055 4.350 -0.000 0.000 0.282 78 T C 0.037 174.542 174.700 -0.325 0.000 0.993 78 T CA 0.042 62.014 62.100 -0.213 0.000 0.967 78 T CB 1.860 70.569 68.868 -0.266 0.000 0.960 78 T HN 0.541 nan 8.240 nan 0.000 0.441 79 A N 2.934 125.543 122.820 -0.352 0.000 2.312 79 A HA 0.865 5.185 4.320 -0.000 0.000 0.326 79 A C -1.089 176.273 177.584 -0.370 0.000 1.172 79 A CA -0.601 51.356 52.037 -0.133 0.000 0.821 79 A CB 0.316 19.399 19.000 0.137 0.000 1.166 79 A HN 0.707 nan 8.150 nan 0.000 0.493 80 F N 1.084 121.089 119.950 0.092 0.000 2.493 80 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 80 F C 0.093 175.724 175.800 -0.282 0.000 1.126 80 F CA -0.496 57.467 58.000 -0.061 0.000 0.937 80 F CB 2.169 41.130 39.000 -0.065 0.000 1.146 80 F HN 0.552 nan 8.300 nan 0.000 0.442 81 M N 3.657 122.969 119.600 -0.479 0.000 2.114 81 M HA 0.440 4.920 4.480 -0.000 0.000 0.332 81 M C -1.093 174.956 176.300 -0.417 0.000 1.014 81 M CA -0.762 54.105 55.300 -0.721 0.000 0.956 81 M CB 1.236 32.910 32.600 -1.544 0.000 1.551 81 M HN 0.658 nan 8.290 nan 0.000 0.427 82 Q N 5.181 124.823 119.800 -0.264 0.000 2.360 82 Q HA 0.498 4.838 4.340 -0.000 0.000 0.254 82 Q C -1.961 173.914 176.000 -0.207 0.000 0.975 82 Q CA -0.039 55.651 55.803 -0.189 0.000 0.912 82 Q CB 0.831 29.496 28.738 -0.122 0.000 1.212 82 Q HN 0.845 nan 8.270 nan 0.000 0.452 83 L N 3.239 124.333 121.223 -0.215 0.000 2.272 83 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 83 L C -0.089 176.708 176.870 -0.121 0.000 1.032 83 L CA -0.729 53.996 54.840 -0.192 0.000 0.810 83 L CB 1.431 43.341 42.059 -0.249 0.000 1.205 83 L HN 0.718 nan 8.230 nan 0.000 0.422 84 S N 1.043 116.686 115.700 -0.095 0.000 2.578 84 S HA 0.494 4.964 4.470 -0.000 0.000 0.301 84 S C 0.084 174.657 174.600 -0.044 0.000 1.091 84 S CA -0.602 57.558 58.200 -0.067 0.000 1.032 84 S CB 1.756 64.915 63.200 -0.068 0.000 1.064 84 S HN 0.582 nan 8.310 nan 0.000 0.508 85 S N 1.199 116.880 115.700 -0.031 0.000 3.275 85 S HA -0.115 4.355 4.470 -0.000 0.000 0.385 85 S C 0.022 174.619 174.600 -0.005 0.000 0.887 85 S CA 0.289 58.479 58.200 -0.016 0.000 1.346 85 S CB -1.832 61.359 63.200 -0.016 0.000 0.955 85 S HN 0.629 nan 8.310 nan 0.000 0.587 86 L N 1.798 123.022 121.223 0.002 0.000 2.439 86 L HA 0.707 5.047 4.340 -0.000 0.000 0.259 86 L C 1.031 177.918 176.870 0.029 0.000 1.129 86 L CA -0.414 54.438 54.840 0.020 0.000 0.803 86 L CB 1.233 43.307 42.059 0.025 0.000 1.161 86 L HN 0.651 nan 8.230 nan 0.000 0.462 87 T N -3.881 110.698 114.554 0.042 0.000 2.812 87 T HA 0.183 4.533 4.350 -0.000 0.000 0.294 87 T C 0.843 175.576 174.700 0.054 0.000 1.159 87 T CA -0.086 62.039 62.100 0.042 0.000 1.008 87 T CB 1.387 70.277 68.868 0.037 0.000 1.289 87 T HN 0.627 nan 8.240 nan 0.000 0.514 88 S N 0.398 116.129 115.700 0.052 0.000 2.400 88 S HA -0.272 4.198 4.470 -0.000 0.000 0.234 88 S C 1.484 176.117 174.600 0.055 0.000 1.049 88 S CA 1.955 60.189 58.200 0.056 0.000 1.039 88 S CB -1.057 62.173 63.200 0.050 0.000 0.856 88 S HN 0.821 nan 8.310 nan 0.000 0.465 89 E N 1.363 121.595 120.200 0.054 0.000 2.118 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 89 E C 1.439 178.080 176.600 0.068 0.000 0.992 89 E CA 1.373 57.807 56.400 0.058 0.000 0.804 89 E CB -0.278 29.458 29.700 0.060 0.000 0.741 89 E HN 0.657 nan 8.360 nan 0.000 0.458 90 D N 0.566 121.017 120.400 0.085 0.000 2.348 90 D HA -0.012 4.627 4.640 -0.000 0.000 0.216 90 D C 0.172 176.560 176.300 0.147 0.000 0.970 90 D CA 0.393 54.474 54.000 0.135 0.000 0.889 90 D CB 0.039 40.916 40.800 0.129 0.000 0.912 90 D HN -0.084 nan 8.370 nan 0.000 0.524 91 S N 0.459 116.209 115.700 0.083 0.000 2.488 91 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 91 S C 0.356 174.938 174.600 -0.031 0.000 1.259 91 S CA -0.261 57.972 58.200 0.055 0.000 1.061 91 S CB 1.105 64.334 63.200 0.049 0.000 0.910 91 S HN 0.390 nan 8.310 nan 0.000 0.491 92 A N 3.094 125.858 122.820 -0.094 0.000 2.361 92 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 92 A C -1.420 175.977 177.584 -0.312 0.000 1.036 92 A CA -0.767 51.128 52.037 -0.237 0.000 0.589 92 A CB 0.348 19.139 19.000 -0.348 0.000 1.418 92 A HN 0.526 nan 8.150 nan 0.000 0.539 93 V N 0.520 120.230 119.914 -0.339 0.000 2.481 93 V HA 0.527 4.646 4.120 -0.000 0.000 0.286 93 V C -1.184 174.633 176.094 -0.460 0.000 1.042 93 V CA -0.024 62.075 62.300 -0.337 0.000 0.928 93 V CB 0.807 32.429 31.823 -0.336 0.000 0.986 93 V HN 0.644 nan 8.190 nan 0.000 0.462 94 Y N 3.840 124.028 120.300 -0.187 0.000 2.328 94 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 94 Y C -0.378 175.479 175.900 -0.073 0.000 0.958 94 Y CA -0.642 57.451 58.100 -0.013 0.000 1.167 94 Y CB 1.304 39.839 38.460 0.125 0.000 1.151 94 Y HN 0.535 nan 8.280 nan 0.000 0.470 95 Y N 1.930 122.405 120.300 0.291 0.000 2.387 95 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 95 Y C 0.411 176.252 175.900 -0.099 0.000 1.133 95 Y CA -1.176 57.017 58.100 0.155 0.000 1.152 95 Y CB 1.183 39.809 38.460 0.278 0.000 1.215 95 Y HN 0.669 nan 8.280 nan 0.000 0.466 96 c N 0.580 119.023 118.600 -0.263 0.000 2.435 96 c HA 1.026 5.596 4.570 -0.000 0.000 0.333 96 c C -0.154 173.628 174.090 -0.514 0.000 1.202 96 c CA -0.771 55.012 56.329 -0.911 0.000 1.830 96 c CB 0.377 41.997 42.510 -1.484 0.000 2.326 96 c HN 1.036 nan 8.230 nan 0.000 0.507 97 A N 2.428 124.884 122.820 -0.608 0.000 2.566 97 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 97 A C -0.946 176.485 177.584 -0.255 0.000 1.112 97 A CA -0.724 50.980 52.037 -0.556 0.000 0.707 97 A CB 1.387 19.619 19.000 -1.280 0.000 1.302 97 A HN 1.061 nan 8.150 nan 0.000 0.409 98 R N 1.112 121.547 120.500 -0.108 0.000 2.393 98 R HA 0.468 4.808 4.340 -0.000 0.000 0.310 98 R C -1.144 175.253 176.300 0.162 0.000 0.968 98 R CA -0.233 55.898 56.100 0.053 0.000 0.867 98 R CB 1.135 31.460 30.300 0.040 0.000 1.124 98 R HN 0.790 nan 8.270 nan 0.000 0.450 99 E N 4.357 124.716 120.200 0.265 0.000 2.191 99 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 99 E C -0.327 176.373 176.600 0.166 0.000 0.881 99 E CA -0.671 55.837 56.400 0.181 0.000 0.757 99 E CB 1.069 30.933 29.700 0.272 0.000 1.147 99 E HN 0.520 nan 8.360 nan 0.000 0.414 100 R N 2.304 122.814 120.500 0.017 0.000 2.535 100 R HA 0.075 4.415 4.340 -0.000 0.000 0.233 100 R C 1.034 177.360 176.300 0.043 0.000 1.202 100 R CA 0.662 56.803 56.100 0.069 0.000 1.205 100 R CB -0.720 29.593 30.300 0.023 0.000 1.153 100 R HN 0.863 nan 8.270 nan 0.000 0.512 101 G N 1.850 110.710 108.800 0.101 0.000 2.189 101 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 101 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 101 G C 0.210 175.020 174.900 -0.150 0.000 0.975 101 G CA 0.781 45.910 45.100 0.049 0.000 0.644 101 G HN 0.518 nan 8.290 nan 0.000 0.537 102 D N -1.004 119.225 120.400 -0.285 0.000 2.363 102 D HA 0.432 5.072 4.640 -0.000 0.000 0.214 102 D C 1.786 177.821 176.300 -0.442 0.000 1.093 102 D CA 0.597 54.391 54.000 -0.342 0.000 0.837 102 D CB -0.219 40.373 40.800 -0.347 0.000 0.948 102 D HN 1.445 nan 8.370 nan 0.000 0.507 103 G N -0.191 108.322 108.800 -0.480 0.000 2.254 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 103 G C 0.015 174.580 174.900 -0.559 0.000 1.003 103 G CA 0.129 44.956 45.100 -0.454 0.000 0.622 103 G HN 0.504 nan 8.290 nan 0.000 0.507 104 Y N -0.507 119.548 120.300 -0.407 0.000 2.549 104 Y HA 0.798 5.348 4.550 -0.000 0.000 0.339 104 Y C -0.284 175.328 175.900 -0.479 0.000 1.053 104 Y CA -3.442 54.365 58.100 -0.487 0.000 1.105 104 Y CB 0.756 39.096 38.460 -0.200 0.000 1.258 104 Y HN 0.023 nan 8.280 nan 0.000 0.478 105 F N 1.458 121.501 119.950 0.154 0.000 2.335 105 F HA 0.600 5.127 4.527 -0.000 0.000 0.365 105 F C 1.125 177.060 175.800 0.226 0.000 1.122 105 F CA -0.459 57.514 58.000 -0.045 0.000 1.151 105 F CB 1.156 39.815 39.000 -0.568 0.000 1.282 105 F HN 0.874 nan 8.300 nan 0.000 0.513 106 A N 2.657 125.717 122.820 0.401 0.000 1.873 106 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 106 A C 0.674 178.458 177.584 0.334 0.000 1.186 106 A CA 1.143 53.400 52.037 0.367 0.000 0.616 106 A CB -0.047 19.156 19.000 0.339 0.000 0.823 106 A HN 0.485 nan 8.150 nan 0.000 0.442 107 V N -1.751 118.321 119.914 0.263 0.000 2.876 107 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 107 V C -1.956 174.268 176.094 0.216 0.000 1.085 107 V CA -1.076 61.395 62.300 0.284 0.000 0.945 107 V CB 1.723 33.646 31.823 0.166 0.000 1.017 107 V HN 0.494 nan 8.190 nan 0.000 0.428 108 W N 2.629 123.939 121.300 0.017 0.000 2.902 108 W HA 0.806 5.466 4.660 -0.000 0.000 0.346 108 W C 0.521 177.044 176.519 0.007 0.000 1.139 108 W CA -0.462 56.871 57.345 -0.021 0.000 1.139 108 W CB 1.542 30.953 29.460 -0.081 0.000 1.439 108 W HN 0.857 nan 8.180 nan 0.000 0.558 109 G N 0.053 109.017 108.800 0.273 0.000 2.562 109 G HA2 0.462 4.422 3.960 -0.000 0.000 0.275 109 G HA3 0.462 4.422 3.960 -0.000 0.000 0.275 109 G C 0.555 175.630 174.900 0.293 0.000 1.196 109 G CA -0.118 45.092 45.100 0.184 0.000 0.908 109 G HN 0.727 nan 8.290 nan 0.000 0.524 110 A N -0.538 122.382 122.820 0.167 0.000 2.168 110 A HA 0.492 4.812 4.320 -0.000 0.000 0.215 110 A C 1.585 179.222 177.584 0.088 0.000 1.152 110 A CA 1.429 53.554 52.037 0.148 0.000 0.716 110 A CB -0.963 18.075 19.000 0.063 0.000 0.794 110 A HN 2.581 nan 8.150 nan 0.000 0.465 111 G N -1.917 106.891 108.800 0.014 0.000 2.728 111 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.686 111 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.686 111 G C -0.357 174.450 174.900 -0.155 0.000 1.337 111 G CA -0.257 44.671 45.100 -0.286 0.000 0.861 111 G HN 0.655 nan 8.290 nan 0.000 0.597 112 T N 2.634 117.136 114.554 -0.086 0.000 2.772 112 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 112 T C 0.649 175.336 174.700 -0.021 0.000 0.994 112 T CA 0.001 62.092 62.100 -0.016 0.000 0.951 112 T CB 1.257 70.164 68.868 0.066 0.000 0.933 112 T HN 0.771 nan 8.240 nan 0.000 0.447 113 T N 3.540 118.057 114.554 -0.062 0.000 2.851 113 T HA 0.385 4.735 4.350 -0.000 0.000 0.298 113 T C 0.076 174.769 174.700 -0.012 0.000 0.977 113 T CA -0.289 61.771 62.100 -0.065 0.000 1.126 113 T CB 0.415 69.226 68.868 -0.094 0.000 0.916 113 T HN 0.303 nan 8.240 nan 0.000 0.529 114 V N 4.023 123.956 119.914 0.032 0.000 2.540 114 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 114 V C 0.081 176.200 176.094 0.042 0.000 1.035 114 V CA -0.785 61.557 62.300 0.071 0.000 0.873 114 V CB 2.251 34.197 31.823 0.204 0.000 0.992 114 V HN 0.958 nan 8.190 nan 0.000 0.428 115 T N 3.703 118.269 114.554 0.020 0.000 2.824 115 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 115 T C -0.460 174.281 174.700 0.068 0.000 0.993 115 T CA -0.427 61.690 62.100 0.028 0.000 0.967 115 T CB 1.795 70.634 68.868 -0.048 0.000 0.960 115 T HN 0.297 nan 8.240 nan 0.000 0.441 116 V N 3.328 123.296 119.914 0.090 0.000 2.259 116 V HA 0.597 4.717 4.120 -0.000 0.000 0.267 116 V C 0.118 176.283 176.094 0.117 0.000 1.051 116 V CA -0.181 62.173 62.300 0.091 0.000 0.830 116 V CB 0.475 32.342 31.823 0.075 0.000 1.080 116 V HN 0.930 nan 8.190 nan 0.000 0.467 117 S N 2.573 118.363 115.700 0.151 0.000 2.618 117 S HA 0.480 4.950 4.470 -0.000 0.000 0.277 117 S C 0.930 175.600 174.600 0.116 0.000 1.138 117 S CA -0.235 58.064 58.200 0.164 0.000 0.844 117 S CB 2.447 65.843 63.200 0.327 0.000 1.127 117 S HN 0.449 nan 8.310 nan 0.000 0.474 118 S N 1.312 117.045 115.700 0.055 0.000 2.478 118 S HA 0.312 4.782 4.470 -0.000 0.000 0.222 118 S C 1.056 175.659 174.600 0.006 0.000 1.008 118 S CA 0.381 58.595 58.200 0.023 0.000 0.928 118 S CB -0.383 62.814 63.200 -0.005 0.000 0.781 118 S HN 0.957 nan 8.310 nan 0.000 0.518 119 A N 2.356 125.145 122.820 -0.051 0.000 2.504 119 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 119 A C 0.385 177.980 177.584 0.017 0.000 1.100 119 A CA 0.077 52.006 52.037 -0.180 0.000 0.786 119 A CB -0.004 18.542 19.000 -0.756 0.000 1.050 119 A HN 0.463 nan 8.150 nan 0.000 0.512 120 K N -0.306 120.092 120.400 -0.003 0.000 2.208 120 K HA 0.610 4.930 4.320 -0.000 0.000 0.247 120 K C -0.495 176.235 176.600 0.217 0.000 0.953 120 K CA -0.377 55.970 56.287 0.100 0.000 0.837 120 K CB 0.922 33.446 32.500 0.040 0.000 1.131 120 K HN 0.371 nan 8.250 nan 0.000 0.431 121 T N 2.267 116.955 114.554 0.224 0.000 2.902 121 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 121 T C -0.518 174.302 174.700 0.200 0.000 1.012 121 T CA 0.006 62.264 62.100 0.264 0.000 1.151 121 T CB 0.150 69.139 68.868 0.203 0.000 0.946 121 T HN 0.620 nan 8.240 nan 0.000 0.542 122 T N 6.079 120.763 114.554 0.218 0.000 2.949 122 T HA 0.392 4.742 4.350 -0.000 0.000 0.300 122 T C -2.632 172.051 174.700 -0.030 0.000 0.988 122 T CA -1.199 60.962 62.100 0.102 0.000 0.993 122 T CB 1.786 70.713 68.868 0.100 0.000 0.984 122 T HN 0.339 nan 8.240 nan 0.000 0.442 123 P HA 0.252 nan 4.420 nan 0.000 0.272 123 P C -2.669 174.530 177.300 -0.169 0.000 1.223 123 P CA -1.361 61.612 63.100 -0.212 0.000 0.784 123 P CB -0.005 31.654 31.700 -0.069 0.000 0.923 124 P HA 0.148 nan 4.420 nan 0.000 0.279 124 P C -0.624 176.597 177.300 -0.132 0.000 1.252 124 P CA -0.282 62.764 63.100 -0.090 0.000 0.811 124 P CB 0.720 32.306 31.700 -0.189 0.000 1.035 125 S N 0.468 116.069 115.700 -0.165 0.000 2.433 125 S HA 0.329 4.799 4.470 -0.000 0.000 0.310 125 S C -0.098 174.154 174.600 -0.581 0.000 1.097 125 S CA -0.587 57.386 58.200 -0.378 0.000 1.103 125 S CB 0.582 63.528 63.200 -0.423 0.000 0.992 125 S HN 0.189 nan 8.310 nan 0.000 0.469 126 V N 5.379 124.999 119.914 -0.491 0.000 2.304 126 V HA 0.357 4.477 4.120 -0.000 0.000 0.269 126 V C -1.079 174.845 176.094 -0.284 0.000 1.036 126 V CA -0.656 61.434 62.300 -0.351 0.000 0.840 126 V CB -0.549 31.158 31.823 -0.193 0.000 1.036 126 V HN 0.710 nan 8.190 nan 0.000 0.466 127 Y N 5.422 125.742 120.300 0.032 0.000 2.419 127 Y HA 0.607 5.156 4.550 -0.000 0.000 0.328 127 Y C -2.069 173.866 175.900 0.057 0.000 1.162 127 Y CA -3.117 55.009 58.100 0.042 0.000 1.174 127 Y CB 0.902 39.389 38.460 0.044 0.000 1.228 127 Y HN 0.412 nan 8.280 nan 0.000 0.473 128 P HA 0.427 nan 4.420 nan 0.000 0.282 128 P C -1.083 176.320 177.300 0.171 0.000 1.287 128 P CA -0.488 62.723 63.100 0.185 0.000 0.792 128 P CB 0.868 32.673 31.700 0.174 0.000 1.163 129 L N -0.250 121.064 121.223 0.152 0.000 2.549 129 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 129 L C -0.649 176.258 176.870 0.061 0.000 1.109 129 L CA -0.506 54.398 54.840 0.107 0.000 0.900 129 L CB 1.077 43.199 42.059 0.106 0.000 1.119 129 L HN 0.329 nan 8.230 nan 0.000 0.471 130 A N 2.695 125.567 122.820 0.087 0.000 2.325 130 A HA 0.955 5.275 4.320 -0.000 0.000 0.333 130 A C -2.470 175.162 177.584 0.080 0.000 1.155 130 A CA -1.473 50.619 52.037 0.091 0.000 0.814 130 A CB 0.634 19.795 19.000 0.269 0.000 1.206 130 A HN 0.362 nan 8.150 nan 0.000 0.482 131 P HA 0.216 nan 4.420 nan 0.000 0.266 131 P C 0.525 177.872 177.300 0.079 0.000 1.193 131 P CA 0.399 63.535 63.100 0.060 0.000 0.770 131 P CB 0.445 32.186 31.700 0.068 0.000 0.836 132 G N 0.726 109.558 108.800 0.053 0.000 2.491 132 G HA2 0.099 4.059 3.960 -0.000 0.000 0.242 132 G HA3 0.099 4.059 3.960 -0.000 0.000 0.242 132 G C 1.291 176.222 174.900 0.052 0.000 1.266 132 G CA 0.080 45.208 45.100 0.047 0.000 0.844 132 G HN 0.510 nan 8.290 nan 0.000 0.571 133 S N 1.502 117.230 115.700 0.047 0.000 2.409 133 S HA -0.245 4.224 4.470 -0.000 0.000 0.237 133 S C 2.138 176.761 174.600 0.037 0.000 1.060 133 S CA 2.175 60.401 58.200 0.043 0.000 1.052 133 S CB -0.266 62.953 63.200 0.031 0.000 0.871 133 S HN 1.177 nan 8.310 nan 0.000 0.465 134 A N -0.216 122.623 122.820 0.031 0.000 2.462 134 A HA 0.730 5.050 4.320 -0.000 0.000 0.261 134 A C 0.645 178.245 177.584 0.027 0.000 1.323 134 A CA 0.312 52.364 52.037 0.025 0.000 0.913 134 A CB -0.394 18.617 19.000 0.019 0.000 1.028 134 A HN 0.687 nan 8.150 nan 0.000 0.511 135 A N 2.031 124.872 122.820 0.035 0.000 2.539 135 A HA 0.444 4.764 4.320 -0.000 0.000 0.306 135 A C 0.706 178.311 177.584 0.035 0.000 1.392 135 A CA -0.565 51.492 52.037 0.033 0.000 1.060 135 A CB -0.206 18.817 19.000 0.038 0.000 1.134 135 A HN 0.616 nan 8.150 nan 0.000 0.542 136 Q N 2.078 121.894 119.800 0.026 0.000 2.286 136 Q HA 0.068 4.407 4.340 -0.000 0.000 0.290 136 Q C -0.072 175.944 176.000 0.027 0.000 1.049 136 Q CA 0.650 56.468 55.803 0.025 0.000 0.923 136 Q CB 0.216 28.965 28.738 0.018 0.000 1.183 136 Q HN 0.482 nan 8.270 nan 0.000 0.383 137 T N 1.896 116.470 114.554 0.033 0.000 2.945 137 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 137 T C -0.263 174.451 174.700 0.025 0.000 1.025 137 T CA -0.248 61.872 62.100 0.034 0.000 1.039 137 T CB 0.884 69.786 68.868 0.057 0.000 1.068 137 T HN 0.914 nan 8.240 nan 0.000 0.497 138 N N 0.022 118.733 118.700 0.017 0.000 3.100 138 N HA 0.362 5.102 4.740 -0.000 0.000 0.344 138 N C 1.488 177.004 175.510 0.011 0.000 1.413 138 N CA -0.151 52.906 53.050 0.012 0.000 0.752 138 N CB 0.400 38.891 38.487 0.006 0.000 1.519 138 N HN 0.463 nan 8.380 nan 0.000 0.620 139 S N -1.262 114.441 115.700 0.006 0.000 2.428 139 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 139 S C 0.676 175.275 174.600 -0.001 0.000 1.036 139 S CA 1.037 59.239 58.200 0.003 0.000 1.009 139 S CB -0.562 62.637 63.200 -0.001 0.000 0.803 139 S HN 0.502 nan 8.310 nan 0.000 0.486 140 M N 0.131 119.725 119.600 -0.010 0.000 2.658 140 M HA 0.704 5.184 4.480 -0.000 0.000 0.295 140 M C -0.865 175.415 176.300 -0.034 0.000 1.248 140 M CA -0.923 54.361 55.300 -0.028 0.000 0.843 140 M CB 1.965 34.538 32.600 -0.045 0.000 1.749 140 M HN 0.076 nan 8.290 nan 0.000 0.464 141 V N 0.465 120.338 119.914 -0.068 0.000 2.888 141 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 141 V C -1.191 174.790 176.094 -0.189 0.000 1.114 141 V CA -0.127 62.116 62.300 -0.095 0.000 0.940 141 V CB 2.489 34.278 31.823 -0.057 0.000 1.021 141 V HN 0.921 nan 8.190 nan 0.000 0.426 142 T N 7.797 122.238 114.554 -0.188 0.000 2.770 142 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 142 T C -0.500 174.028 174.700 -0.288 0.000 0.988 142 T CA -0.176 61.786 62.100 -0.231 0.000 0.957 142 T CB 0.805 69.591 68.868 -0.137 0.000 0.930 142 T HN 0.585 nan 8.240 nan 0.000 0.443 143 L N 1.804 122.791 121.223 -0.394 0.000 2.301 143 L HA 0.970 5.310 4.340 -0.000 0.000 0.264 143 L C 0.694 177.409 176.870 -0.259 0.000 1.016 143 L CA -0.940 53.675 54.840 -0.375 0.000 0.821 143 L CB 2.183 43.884 42.059 -0.598 0.000 1.346 143 L HN 0.813 nan 8.230 nan 0.000 0.429 144 G N -0.785 108.010 108.800 -0.009 0.000 2.772 144 G HA2 0.605 4.564 3.960 -0.000 0.000 0.284 144 G HA3 0.605 4.564 3.960 -0.000 0.000 0.284 144 G C -1.681 173.489 174.900 0.451 0.000 1.217 144 G CA -0.018 45.231 45.100 0.248 0.000 0.831 144 G HN 1.000 nan 8.290 nan 0.000 0.523 145 c N -1.324 117.488 118.600 0.355 0.000 3.218 145 c HA 0.636 5.206 4.570 -0.000 0.000 0.420 145 c C -1.173 173.009 174.090 0.154 0.000 0.987 145 c CA -1.029 55.428 56.329 0.213 0.000 1.196 145 c CB 0.273 42.846 42.510 0.106 0.000 1.576 145 c HN 1.190 nan 8.230 nan 0.000 0.594 146 L N 4.293 125.601 121.223 0.140 0.000 2.305 146 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 146 L C -0.331 176.565 176.870 0.042 0.000 1.085 146 L CA 0.079 54.997 54.840 0.130 0.000 0.813 146 L CB 1.349 43.531 42.059 0.204 0.000 1.157 146 L HN 0.732 nan 8.230 nan 0.000 0.436 147 V N 6.244 126.205 119.914 0.079 0.000 2.325 147 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 147 V C -0.173 176.055 176.094 0.224 0.000 1.016 147 V CA -0.674 61.665 62.300 0.064 0.000 0.818 147 V CB 0.670 32.513 31.823 0.034 0.000 1.019 147 V HN 0.890 nan 8.190 nan 0.000 0.434 148 K N 1.938 122.426 120.400 0.146 0.000 2.409 148 K HA 0.851 5.171 4.320 -0.000 0.000 0.252 148 K C 0.604 177.284 176.600 0.134 0.000 1.036 148 K CA -0.409 55.977 56.287 0.166 0.000 0.871 148 K CB 2.076 34.648 32.500 0.120 0.000 1.374 148 K HN 0.888 nan 8.250 nan 0.000 0.459 149 G N 0.376 109.212 108.800 0.061 0.000 2.160 149 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 149 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 149 G C -0.570 174.377 174.900 0.079 0.000 1.008 149 G CA 1.081 46.204 45.100 0.038 0.000 0.724 149 G HN 0.754 nan 8.290 nan 0.000 0.514 150 Y N -1.880 118.445 120.300 0.041 0.000 2.446 150 Y HA 0.855 5.405 4.550 -0.000 0.000 0.338 150 Y C -0.547 175.508 175.900 0.259 0.000 1.055 150 Y CA -3.076 55.029 58.100 0.009 0.000 1.101 150 Y CB 1.501 39.866 38.460 -0.159 0.000 1.221 150 Y HN 0.430 nan 8.280 nan 0.000 0.460 151 F N 4.834 124.940 119.950 0.260 0.000 2.654 151 F HA 0.614 5.141 4.527 -0.000 0.000 0.314 151 F C -3.039 172.990 175.800 0.380 0.000 1.116 151 F CA -1.987 56.185 58.000 0.286 0.000 1.017 151 F CB 2.332 41.349 39.000 0.029 0.000 1.285 151 F HN 0.481 nan 8.300 nan 0.000 0.448 152 P HA 0.264 nan 4.420 nan 0.000 0.301 152 P C -0.982 176.330 177.300 0.019 0.000 1.309 152 P CA -0.301 62.326 63.100 -0.789 0.000 0.782 152 P CB 1.342 32.496 31.700 -0.911 0.000 1.282 153 E N 0.182 120.373 120.200 -0.015 0.000 2.409 153 E HA 0.193 4.543 4.350 -0.000 0.000 0.257 153 E C -1.775 174.769 176.600 -0.093 0.000 1.150 153 E CA -0.881 55.505 56.400 -0.023 0.000 0.942 153 E CB -0.151 29.399 29.700 -0.250 0.000 0.979 153 E HN 0.453 nan 8.360 nan 0.000 0.447 154 P HA 0.380 nan 4.420 nan 0.000 0.330 154 P C -1.029 176.207 177.300 -0.106 0.000 1.274 154 P CA -0.513 62.542 63.100 -0.075 0.000 0.802 154 P CB 1.380 33.021 31.700 -0.097 0.000 1.384 155 V N -5.365 114.473 119.914 -0.127 0.000 3.087 155 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 155 V C -1.015 174.999 176.094 -0.134 0.000 1.187 155 V CA -0.525 61.664 62.300 -0.186 0.000 0.999 155 V CB 1.436 33.020 31.823 -0.398 0.000 1.049 155 V HN 0.467 nan 8.190 nan 0.000 0.431 156 T N 2.795 117.274 114.554 -0.126 0.000 2.864 156 T HA 0.563 4.913 4.350 -0.000 0.000 0.310 156 T C -0.501 174.127 174.700 -0.121 0.000 1.040 156 T CA -0.302 61.739 62.100 -0.098 0.000 0.977 156 T CB 1.192 70.013 68.868 -0.079 0.000 0.976 156 T HN 0.754 nan 8.240 nan 0.000 0.459 157 V N 5.297 125.141 119.914 -0.117 0.000 2.348 157 V HA 0.463 4.583 4.120 -0.000 0.000 0.270 157 V C 0.820 176.805 176.094 -0.181 0.000 1.037 157 V CA -0.617 61.571 62.300 -0.188 0.000 0.872 157 V CB 0.756 32.479 31.823 -0.167 0.000 1.002 157 V HN 1.039 nan 8.190 nan 0.000 0.464 158 T N 0.830 115.238 114.554 -0.243 0.000 2.950 158 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 158 T C -1.075 173.443 174.700 -0.303 0.000 1.035 158 T CA -0.748 61.268 62.100 -0.140 0.000 1.028 158 T CB 1.635 70.462 68.868 -0.070 0.000 1.109 158 T HN 0.443 nan 8.240 nan 0.000 0.514 159 W N 1.087 122.375 121.300 -0.019 0.000 2.475 159 W HA 0.514 5.174 4.660 -0.001 0.000 0.320 159 W C -0.182 176.331 176.519 -0.009 0.000 1.022 159 W CA -0.505 56.830 57.345 -0.017 0.000 1.240 159 W CB 0.719 30.162 29.460 -0.030 0.000 1.328 159 W HN 0.775 nan 8.180 nan 0.000 0.439 160 N N 2.405 121.208 118.700 0.173 0.000 2.746 160 N HA -0.227 4.512 4.740 -0.000 0.000 0.250 160 N C 0.253 175.803 175.510 0.066 0.000 1.055 160 N CA 1.551 54.670 53.050 0.116 0.000 0.699 160 N CB -1.652 36.918 38.487 0.138 0.000 0.919 160 N HN 0.574 nan 8.380 nan 0.000 0.548 161 S N -2.915 112.800 115.700 0.025 0.000 3.445 161 S HA -0.200 4.270 4.470 -0.000 0.000 0.319 161 S C 1.433 176.046 174.600 0.020 0.000 1.209 161 S CA 1.994 60.199 58.200 0.008 0.000 0.934 161 S CB -1.508 61.698 63.200 0.011 0.000 0.999 161 S HN 1.752 nan 8.310 nan 0.000 0.582 162 G N -0.369 108.457 108.800 0.044 0.000 2.213 162 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.226 162 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.226 162 G C 0.922 175.855 174.900 0.056 0.000 0.992 162 G CA 0.798 45.927 45.100 0.049 0.000 0.632 162 G HN 1.592 nan 8.290 nan 0.000 0.511 163 S N -0.856 114.878 115.700 0.057 0.000 2.447 163 S HA 0.327 4.797 4.470 -0.000 0.000 0.233 163 S C 0.953 175.586 174.600 0.055 0.000 1.006 163 S CA 1.229 59.459 58.200 0.049 0.000 0.957 163 S CB 0.240 63.468 63.200 0.046 0.000 0.773 163 S HN 1.006 nan 8.310 nan 0.000 0.507 164 L N 1.930 123.205 121.223 0.087 0.000 2.264 164 L HA 0.618 4.957 4.340 -0.000 0.000 0.287 164 L C 0.694 177.614 176.870 0.084 0.000 1.039 164 L CA -0.090 54.796 54.840 0.077 0.000 0.829 164 L CB 1.330 43.460 42.059 0.119 0.000 1.211 164 L HN 0.202 nan 8.230 nan 0.000 0.427 165 S N 1.770 117.487 115.700 0.028 0.000 2.727 165 S HA 0.141 4.611 4.470 -0.000 0.000 0.249 165 S C 0.655 175.239 174.600 -0.026 0.000 1.079 165 S CA 0.326 58.540 58.200 0.024 0.000 0.912 165 S CB 0.093 63.309 63.200 0.026 0.000 0.861 165 S HN 0.564 nan 8.310 nan 0.000 0.484 166 S N 1.150 116.823 115.700 -0.044 0.000 2.443 166 S HA 0.481 4.951 4.470 -0.000 0.000 0.284 166 S C 0.705 175.230 174.600 -0.126 0.000 1.206 166 S CA 0.838 58.998 58.200 -0.066 0.000 1.074 166 S CB -0.297 62.873 63.200 -0.050 0.000 0.963 166 S HN 1.445 nan 8.310 nan 0.000 0.501 167 G N 3.247 111.953 108.800 -0.157 0.000 2.215 167 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.198 167 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.198 167 G C -0.431 174.231 174.900 -0.397 0.000 1.047 167 G CA -0.177 44.764 45.100 -0.265 0.000 0.747 167 G HN 0.976 nan 8.290 nan 0.000 0.495 168 V N 1.630 121.354 119.914 -0.316 0.000 2.540 168 V HA 0.682 4.802 4.120 -0.000 0.000 0.302 168 V C -0.534 175.472 176.094 -0.147 0.000 1.035 168 V CA -1.137 60.998 62.300 -0.275 0.000 0.873 168 V CB 1.880 33.661 31.823 -0.070 0.000 0.992 168 V HN 0.387 nan 8.190 nan 0.000 0.428 169 H N 1.940 120.955 119.070 -0.091 0.000 2.646 169 H HA 0.494 5.050 4.556 -0.000 0.000 0.328 169 H C -0.387 174.812 175.328 -0.215 0.000 0.998 169 H CA -0.698 55.209 56.048 -0.235 0.000 1.225 169 H CB 1.838 31.363 29.762 -0.395 0.000 1.457 169 H HN 0.531 nan 8.280 nan 0.000 0.505 170 T N 5.263 119.769 114.554 -0.079 0.000 2.874 170 T HA 0.263 4.613 4.350 -0.000 0.000 0.321 170 T C 0.398 175.040 174.700 -0.097 0.000 1.075 170 T CA -0.577 61.530 62.100 0.011 0.000 0.966 170 T CB -0.355 68.554 68.868 0.069 0.000 1.001 170 T HN 0.192 nan 8.240 nan 0.000 0.476 171 F N 3.618 123.626 119.950 0.097 0.000 2.563 171 F HA 0.257 4.784 4.527 -0.000 0.000 0.363 171 F C -1.612 174.221 175.800 0.054 0.000 1.123 171 F CA -2.015 56.023 58.000 0.063 0.000 1.307 171 F CB -0.228 38.812 39.000 0.066 0.000 1.115 171 F HN 0.310 nan 8.300 nan 0.000 0.592 172 P HA 0.109 nan 4.420 nan 0.000 0.267 172 P C -0.648 176.724 177.300 0.121 0.000 1.205 172 P CA -0.105 63.055 63.100 0.100 0.000 0.765 172 P CB 0.488 32.229 31.700 0.068 0.000 0.828 173 A N 3.351 126.216 122.820 0.076 0.000 2.492 173 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 173 A C 0.185 177.834 177.584 0.108 0.000 1.078 173 A CA 0.040 52.129 52.037 0.086 0.000 0.773 173 A CB -0.137 18.845 19.000 -0.031 0.000 1.023 173 A HN 0.493 nan 8.150 nan 0.000 0.504 174 V N 0.172 120.186 119.914 0.167 0.000 2.588 174 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 174 V C -0.587 175.643 176.094 0.225 0.000 1.042 174 V CA -0.968 61.433 62.300 0.169 0.000 0.877 174 V CB 1.178 33.061 31.823 0.100 0.000 0.996 174 V HN 0.971 nan 8.190 nan 0.000 0.425 175 L N 3.823 125.176 121.223 0.216 0.000 2.312 175 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 175 L C -0.193 176.653 176.870 -0.039 0.000 1.070 175 L CA 0.420 55.273 54.840 0.023 0.000 0.805 175 L CB 1.288 43.332 42.059 -0.025 0.000 1.174 175 L HN 1.042 nan 8.230 nan 0.000 0.434 176 Q N 3.071 122.805 119.800 -0.110 0.000 2.371 176 Q HA 0.310 4.650 4.340 -0.000 0.000 0.244 176 Q C -0.755 175.172 176.000 -0.121 0.000 0.882 176 Q CA -0.239 55.514 55.803 -0.084 0.000 0.866 176 Q CB 1.282 29.994 28.738 -0.044 0.000 1.399 176 Q HN 0.802 nan 8.270 nan 0.000 0.432 177 S N 3.762 119.388 115.700 -0.123 0.000 3.711 177 S HA -0.177 4.293 4.470 -0.000 0.000 0.374 177 S C -0.356 174.117 174.600 -0.212 0.000 0.969 177 S CA 1.293 59.409 58.200 -0.139 0.000 1.198 177 S CB -1.226 61.914 63.200 -0.100 0.000 0.903 177 S HN 1.057 nan 8.310 nan 0.000 0.493 178 D N -1.460 118.761 120.400 -0.298 0.000 3.059 178 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 178 D C -0.287 175.711 176.300 -0.504 0.000 1.169 178 D CA 1.666 55.361 54.000 -0.508 0.000 0.902 178 D CB -0.973 39.515 40.800 -0.520 0.000 1.116 178 D HN 0.686 nan 8.370 nan 0.000 0.417 179 L N -0.014 121.004 121.223 -0.343 0.000 2.436 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 179 L C -0.286 176.402 176.870 -0.302 0.000 0.974 179 L CA -1.089 53.604 54.840 -0.244 0.000 0.826 179 L CB 1.449 43.426 42.059 -0.138 0.000 1.291 179 L HN -0.101 nan 8.230 nan 0.000 0.406 180 Y N 0.797 120.914 120.300 -0.304 0.000 2.307 180 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 180 Y C 0.396 175.926 175.900 -0.615 0.000 1.238 180 Y CA -0.213 57.553 58.100 -0.556 0.000 1.280 180 Y CB 2.033 39.927 38.460 -0.944 0.000 1.248 180 Y HN 0.410 nan 8.280 nan 0.000 0.508 181 T N 4.289 118.806 114.554 -0.062 0.000 3.071 181 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 181 T C -1.495 173.315 174.700 0.183 0.000 1.042 181 T CA -0.712 61.440 62.100 0.086 0.000 1.028 181 T CB 0.995 69.908 68.868 0.074 0.000 1.068 181 T HN 0.501 nan 8.240 nan 0.000 0.451 182 L N -0.007 121.384 121.223 0.280 0.000 2.409 182 L HA 1.044 5.384 4.340 -0.000 0.000 0.255 182 L C -0.975 176.029 176.870 0.223 0.000 1.027 182 L CA -0.615 54.374 54.840 0.248 0.000 0.834 182 L CB 2.113 44.336 42.059 0.273 0.000 1.426 182 L HN 0.476 nan 8.230 nan 0.000 0.411 183 S N 0.287 116.139 115.700 0.254 0.000 2.547 183 S HA 0.760 5.230 4.470 -0.000 0.000 0.281 183 S C -0.993 173.850 174.600 0.404 0.000 1.118 183 S CA -0.560 57.798 58.200 0.263 0.000 0.947 183 S CB 1.737 65.047 63.200 0.183 0.000 1.053 183 S HN 0.936 nan 8.310 nan 0.000 0.482 184 S N 1.487 117.404 115.700 0.361 0.000 2.681 184 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 184 S C -0.523 174.370 174.600 0.487 0.000 1.113 184 S CA -0.423 58.036 58.200 0.433 0.000 1.013 184 S CB 1.383 64.842 63.200 0.432 0.000 1.076 184 S HN 0.790 nan 8.310 nan 0.000 0.534 185 S N 1.305 117.217 115.700 0.354 0.000 2.564 185 S HA 0.771 5.241 4.470 -0.000 0.000 0.274 185 S C -1.509 172.872 174.600 -0.366 0.000 1.124 185 S CA -0.535 57.705 58.200 0.068 0.000 0.869 185 S CB 1.487 64.781 63.200 0.156 0.000 1.105 185 S HN 1.217 nan 8.310 nan 0.000 0.472 186 V N 2.287 121.798 119.914 -0.672 0.000 2.851 186 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 186 V C -1.179 174.567 176.094 -0.581 0.000 1.129 186 V CA -0.015 61.773 62.300 -0.854 0.000 0.932 186 V CB 2.089 32.974 31.823 -1.565 0.000 1.024 186 V HN 1.060 nan 8.190 nan 0.000 0.426 187 T N 5.964 120.253 114.554 -0.442 0.000 2.824 187 T HA 0.752 5.102 4.350 -0.000 0.000 0.282 187 T C -0.559 173.985 174.700 -0.259 0.000 0.993 187 T CA -0.125 61.786 62.100 -0.314 0.000 0.967 187 T CB 1.386 70.114 68.868 -0.234 0.000 0.960 187 T HN 1.311 nan 8.240 nan 0.000 0.441 188 V N 1.735 121.518 119.914 -0.219 0.000 3.160 188 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 188 V C -3.127 172.918 176.094 -0.081 0.000 1.181 188 V CA -3.305 58.911 62.300 -0.141 0.000 1.047 188 V CB 1.695 33.438 31.823 -0.132 0.000 1.068 188 V HN 0.490 nan 8.190 nan 0.000 0.441 189 P HA 0.211 nan 4.420 nan 0.000 0.269 189 P C 0.940 178.260 177.300 0.033 0.000 1.215 189 P CA 0.557 63.655 63.100 -0.003 0.000 0.780 189 P CB 0.801 32.506 31.700 0.009 0.000 0.898 190 S N 0.878 116.603 115.700 0.041 0.000 2.382 190 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 190 S C 1.945 176.614 174.600 0.115 0.000 1.027 190 S CA 1.654 59.906 58.200 0.086 0.000 0.991 190 S CB -1.595 61.642 63.200 0.063 0.000 0.823 190 S HN 0.574 nan 8.310 nan 0.000 0.469 191 S N 3.446 119.191 115.700 0.074 0.000 2.351 191 S HA -0.192 4.277 4.470 -0.000 0.000 0.220 191 S C 2.070 176.721 174.600 0.085 0.000 1.035 191 S CA 1.662 59.900 58.200 0.063 0.000 1.031 191 S CB -1.593 61.631 63.200 0.039 0.000 0.928 191 S HN 0.878 nan 8.310 nan 0.000 0.433 192 S N -1.106 114.649 115.700 0.093 0.000 2.559 192 S HA -0.050 4.420 4.470 -0.000 0.000 0.250 192 S C -0.042 174.687 174.600 0.214 0.000 0.977 192 S CA 0.349 58.618 58.200 0.114 0.000 0.958 192 S CB -0.781 62.472 63.200 0.089 0.000 0.751 192 S HN 0.742 nan 8.310 nan 0.000 0.534 193 W N 1.966 123.261 121.300 -0.008 0.000 2.915 193 W HA 0.543 5.204 4.660 0.001 0.000 0.337 193 W C -2.610 173.910 176.519 0.002 0.000 1.102 193 W CA -2.075 55.269 57.345 -0.002 0.000 1.224 193 W CB 1.780 31.234 29.460 -0.009 0.000 1.416 193 W HN -0.200 nan 8.180 nan 0.000 0.503 194 P HA 0.017 nan 4.420 nan 0.000 0.258 194 P C 1.078 178.147 177.300 -0.386 0.000 1.416 194 P CA 0.571 62.957 63.100 -1.190 0.000 0.927 194 P CB 0.292 30.993 31.700 -1.664 0.000 1.444 195 S N 0.375 115.966 115.700 -0.183 0.000 2.374 195 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 195 S C 0.802 175.391 174.600 -0.018 0.000 1.037 195 S CA 0.937 59.088 58.200 -0.081 0.000 1.024 195 S CB -0.995 62.184 63.200 -0.036 0.000 0.861 195 S HN 0.300 nan 8.310 nan 0.000 0.456 196 E N 2.032 122.260 120.200 0.046 0.000 2.081 196 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 196 E C -0.441 176.257 176.600 0.163 0.000 0.986 196 E CA -0.311 56.145 56.400 0.094 0.000 0.796 196 E CB 1.185 30.948 29.700 0.105 0.000 1.085 196 E HN 0.268 nan 8.360 nan 0.000 0.398 197 T N 2.149 116.778 114.554 0.126 0.000 2.933 197 T HA 0.035 4.384 4.350 -0.000 0.000 0.306 197 T C -0.299 174.534 174.700 0.221 0.000 1.045 197 T CA -0.123 62.077 62.100 0.166 0.000 1.143 197 T CB 0.151 69.085 68.868 0.109 0.000 1.003 197 T HN 0.150 nan 8.240 nan 0.000 0.540 198 V N 6.383 126.478 119.914 0.301 0.000 2.419 198 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 198 V C 0.196 176.484 176.094 0.324 0.000 1.017 198 V CA -0.747 61.728 62.300 0.292 0.000 0.844 198 V CB 1.823 33.784 31.823 0.230 0.000 1.011 198 V HN 1.071 nan 8.190 nan 0.000 0.429 199 T N 3.052 117.771 114.554 0.276 0.000 2.912 199 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 199 T C -0.236 174.481 174.700 0.030 0.000 1.030 199 T CA -0.459 61.741 62.100 0.167 0.000 1.020 199 T CB 1.618 70.531 68.868 0.073 0.000 1.056 199 T HN 0.860 nan 8.240 nan 0.000 0.480 200 c N 2.840 121.245 118.600 -0.325 0.000 2.258 200 c HA 0.639 5.209 4.570 -0.000 0.000 0.321 200 c C -0.249 173.538 174.090 -0.504 0.000 1.168 200 c CA -1.482 54.292 56.329 -0.925 0.000 1.531 200 c CB -1.810 39.660 42.510 -1.732 0.000 2.095 200 c HN 0.785 nan 8.230 nan 0.000 0.449 201 N N 2.658 121.134 118.700 -0.373 0.000 2.470 201 N HA 0.475 5.215 4.740 -0.000 0.000 0.268 201 N C -0.608 174.745 175.510 -0.262 0.000 1.136 201 N CA -0.211 52.700 53.050 -0.231 0.000 0.961 201 N CB 1.205 39.604 38.487 -0.147 0.000 1.067 201 N HN 0.627 nan 8.380 nan 0.000 0.468 202 V N 0.943 120.730 119.914 -0.211 0.000 2.444 202 V HA 0.750 4.870 4.120 -0.000 0.000 0.294 202 V C -0.236 175.773 176.094 -0.143 0.000 1.022 202 V CA -0.899 61.281 62.300 -0.200 0.000 0.850 202 V CB 1.213 32.908 31.823 -0.213 0.000 0.992 202 V HN 0.815 nan 8.190 nan 0.000 0.426 203 A N 3.437 126.180 122.820 -0.127 0.000 2.342 203 A HA 0.735 5.055 4.320 -0.000 0.000 0.323 203 A C -0.646 176.900 177.584 -0.063 0.000 1.125 203 A CA -0.481 51.505 52.037 -0.085 0.000 0.785 203 A CB 0.899 19.852 19.000 -0.079 0.000 1.221 203 A HN 0.944 nan 8.150 nan 0.000 0.463 204 H N 4.232 123.217 119.070 -0.142 0.000 2.854 204 H HA 0.287 4.843 4.556 -0.000 0.000 0.275 204 H C -2.392 172.889 175.328 -0.079 0.000 1.198 204 H CA -1.648 54.315 56.048 -0.142 0.000 1.489 204 H CB 1.702 31.372 29.762 -0.153 0.000 1.519 204 H HN 0.355 nan 8.280 nan 0.000 0.503 205 P HA -0.158 nan 4.420 nan 0.000 0.216 205 P C 1.330 178.487 177.300 -0.237 0.000 1.153 205 P CA 1.899 64.868 63.100 -0.218 0.000 0.858 205 P CB 0.153 31.741 31.700 -0.187 0.000 0.789 206 A N -0.613 121.934 122.820 -0.455 0.000 2.225 206 A HA -0.101 4.218 4.320 -0.000 0.000 0.215 206 A C 1.856 179.431 177.584 -0.014 0.000 1.164 206 A CA 1.929 53.821 52.037 -0.242 0.000 0.710 206 A CB -1.045 17.799 19.000 -0.261 0.000 0.780 206 A HN 0.369 nan 8.150 nan 0.000 0.473 207 S N -3.517 112.225 115.700 0.069 0.000 2.787 207 S HA 0.269 4.739 4.470 -0.000 0.000 0.255 207 S C 0.445 175.098 174.600 0.088 0.000 1.051 207 S CA 0.738 59.037 58.200 0.164 0.000 1.124 207 S CB -0.270 63.117 63.200 0.311 0.000 1.104 207 S HN 0.719 nan 8.310 nan 0.000 0.623 208 S N 1.680 117.402 115.700 0.036 0.000 3.614 208 S HA -0.124 4.346 4.470 -0.000 0.000 0.360 208 S C 0.169 174.783 174.600 0.025 0.000 1.023 208 S CA 1.037 59.245 58.200 0.014 0.000 1.114 208 S CB -2.449 60.758 63.200 0.011 0.000 0.907 208 S HN 1.281 nan 8.310 nan 0.000 0.470 209 T N -1.377 113.204 114.554 0.045 0.000 2.847 209 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 209 T C -0.909 173.793 174.700 0.004 0.000 0.998 209 T CA -0.831 61.285 62.100 0.028 0.000 0.967 209 T CB 1.956 70.846 68.868 0.038 0.000 0.954 209 T HN 0.355 nan 8.240 nan 0.000 0.441 210 K N 2.866 123.254 120.400 -0.020 0.000 2.270 210 K HA 0.715 5.035 4.320 -0.000 0.000 0.255 210 K C -0.755 175.814 176.600 -0.051 0.000 0.936 210 K CA -0.901 55.360 56.287 -0.043 0.000 0.809 210 K CB 1.810 34.283 32.500 -0.044 0.000 1.131 210 K HN 0.710 nan 8.250 nan 0.000 0.427 211 V N -0.168 119.702 119.914 -0.075 0.000 2.876 211 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 211 V C -1.218 174.821 176.094 -0.091 0.000 1.085 211 V CA -0.856 61.400 62.300 -0.073 0.000 0.945 211 V CB 1.990 33.766 31.823 -0.078 0.000 1.017 211 V HN 0.738 nan 8.190 nan 0.000 0.428 212 D N 2.073 122.432 120.400 -0.068 0.000 2.269 212 D HA 0.709 5.349 4.640 -0.000 0.000 0.244 212 D C -0.960 175.310 176.300 -0.051 0.000 0.992 212 D CA -0.338 53.620 54.000 -0.070 0.000 0.894 212 D CB 2.272 43.048 40.800 -0.039 0.000 1.248 212 D HN 0.719 nan 8.370 nan 0.000 0.468 213 K N 1.436 121.806 120.400 -0.050 0.000 2.695 213 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 213 K C -1.071 175.555 176.600 0.043 0.000 1.016 213 K CA -0.554 55.730 56.287 -0.004 0.000 0.928 213 K CB 1.048 33.536 32.500 -0.019 0.000 1.235 213 K HN 0.196 nan 8.250 nan 0.000 0.467 214 K N 4.507 124.956 120.400 0.081 0.000 2.326 214 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 214 K C -0.348 176.369 176.600 0.196 0.000 1.018 214 K CA -0.411 55.960 56.287 0.139 0.000 0.962 214 K CB 0.525 33.099 32.500 0.123 0.000 0.953 214 K HN 0.528 nan 8.250 nan 0.000 0.475 215 I N 6.565 127.308 120.570 0.290 0.000 2.347 215 I HA 0.102 4.272 4.170 -0.000 0.000 0.283 215 I C 0.086 176.563 176.117 0.600 0.000 1.058 215 I CA -0.547 60.968 61.300 0.357 0.000 1.202 215 I CB 0.358 38.536 38.000 0.297 0.000 1.386 215 I HN 0.369 nan 8.210 nan 0.000 0.475 216 V N 5.794 125.971 119.914 0.437 0.000 2.975 216 V HA 0.744 4.864 4.120 -0.000 0.000 0.318 216 V C -2.353 173.934 176.094 0.321 0.000 1.077 216 V CA -2.010 60.474 62.300 0.306 0.000 1.000 216 V CB 1.441 33.309 31.823 0.074 0.000 1.066 216 V HN 0.459 nan 8.190 nan 0.000 0.452 217 P HA 0.215 nan 4.420 nan 0.000 0.269 217 P C -0.601 176.757 177.300 0.096 0.000 1.215 217 P CA -0.221 62.941 63.100 0.103 0.000 0.780 217 P CB 0.492 32.076 31.700 -0.193 0.000 0.898 218 R N 1.573 122.148 120.500 0.125 0.000 2.537 218 R HA 0.068 4.408 4.340 -0.000 0.000 0.280 218 R C 0.707 177.032 176.300 0.041 0.000 1.058 218 R CA -0.021 56.127 56.100 0.081 0.000 1.057 218 R CB -0.176 30.171 30.300 0.079 0.000 0.973 218 R HN 0.568 nan 8.270 nan 0.000 0.438 219 D N 0.000 120.417 120.400 0.029 0.000 6.856 219 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.808 40.800 0.014 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683