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 3fb7_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 3.257 123.172 119.914 0.002 0.000 2.539 2 V HA -0.132 3.988 4.120 -0.000 0.000 0.300 2 V C 1.448 177.543 176.094 0.002 0.000 1.019 2 V CA 1.122 63.428 62.300 0.010 0.000 1.160 2 V CB 0.046 31.875 31.823 0.010 0.000 0.901 2 V HN 0.755 nan 8.190 nan 0.000 0.481 3 Q N 3.697 123.504 119.800 0.012 0.000 2.212 3 Q HA 0.134 4.473 4.340 -0.000 0.000 0.199 3 Q C -0.333 175.660 176.000 -0.012 0.000 0.950 3 Q CA 0.603 56.406 55.803 -0.000 0.000 0.863 3 Q CB 0.231 28.980 28.738 0.018 0.000 0.944 3 Q HN 0.516 nan 8.270 nan 0.000 0.465 4 L N 1.182 122.404 121.223 -0.002 0.000 2.349 4 L HA 0.291 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 0.017 54.842 54.840 -0.025 0.000 0.825 4 L CB 1.954 43.989 42.059 -0.041 0.000 1.243 4 L HN -0.031 nan 8.230 nan 0.000 0.412 5 Q N 3.802 123.587 119.800 -0.025 0.000 2.347 5 Q HA 0.520 4.860 4.340 -0.000 0.000 0.262 5 Q C -1.044 174.951 176.000 -0.009 0.000 0.980 5 Q CA -0.396 55.400 55.803 -0.012 0.000 0.867 5 Q CB 1.797 30.525 28.738 -0.016 0.000 1.242 5 Q HN 0.505 nan 8.270 nan 0.000 0.453 6 Q N 2.693 122.497 119.800 0.008 0.000 2.337 6 Q HA 0.435 4.775 4.340 -0.000 0.000 0.266 6 Q C -2.416 173.592 176.000 0.014 0.000 1.023 6 Q CA -2.297 53.521 55.803 0.026 0.000 0.829 6 Q CB 1.681 30.447 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 -0.017 0.000 1.199 7 P CA 0.333 63.432 63.100 -0.002 0.000 0.763 7 P CB 0.624 32.327 31.700 0.005 0.000 0.790 8 G N 3.145 111.922 108.800 -0.038 0.000 2.505 8 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.220 8 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.220 8 G C 0.485 175.340 174.900 -0.075 0.000 1.145 8 G CA 1.055 46.118 45.100 -0.061 0.000 0.761 8 G HN 0.762 nan 8.290 nan 0.000 0.571 9 A N -1.729 121.045 122.820 -0.078 0.000 2.593 9 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 9 A C -1.390 176.163 177.584 -0.052 0.000 1.126 9 A CA -0.612 51.376 52.037 -0.081 0.000 0.695 9 A CB 1.608 20.523 19.000 -0.143 0.000 1.290 9 A HN 0.034 nan 8.150 nan 0.000 0.414 10 E N 0.406 120.583 120.200 -0.038 0.000 2.415 10 E HA 0.282 4.632 4.350 -0.000 0.000 0.302 10 E C -1.962 174.634 176.600 -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 0.537 nan 8.360 nan 0.000 0.396 11 L N 2.706 123.931 121.223 0.003 0.000 2.357 11 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 11 L C -0.969 175.926 176.870 0.041 0.000 1.080 11 L CA -0.451 54.406 54.840 0.028 0.000 0.803 11 L CB 1.504 43.599 42.059 0.059 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 0.056 0.000 2.891 12 V HA 0.402 4.521 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 0.046 0.000 0.943 12 V CB 1.996 33.837 31.823 0.029 0.000 1.037 12 V HN 0.675 nan 8.190 nan 0.000 0.427 13 K N 4.800 125.228 120.400 0.047 0.000 2.205 13 K HA 0.412 4.732 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 -1.633 54.681 56.287 0.044 0.000 0.932 13 K CB 1.059 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 -0.186 nan 4.420 nan 0.000 0.261 14 P C 0.648 177.957 177.300 0.016 0.000 1.165 14 P CA 1.121 64.237 63.100 0.026 0.000 0.759 14 P CB 0.475 32.190 31.700 0.026 0.000 0.772 15 G N 1.565 110.372 108.800 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 0.457 175.356 174.900 -0.002 0.000 1.010 15 G CA 0.253 45.355 45.100 0.003 0.000 0.618 15 G HN 0.887 nan 8.290 nan 0.000 0.516 16 A N -0.121 122.700 122.820 0.002 0.000 2.267 16 A HA 0.865 5.185 4.320 -0.000 0.000 0.271 16 A C 0.790 178.366 177.584 -0.014 0.000 1.131 16 A CA 1.104 53.139 52.037 -0.004 0.000 0.818 16 A CB 0.679 19.681 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 -0.365 57.810 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 1.857 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 4.833 4.120 -0.000 0.000 0.312 18 V C -0.969 175.066 176.094 -0.098 0.000 1.061 18 V CA -0.817 61.444 62.300 -0.065 0.000 0.931 18 V CB 1.900 33.689 31.823 -0.056 0.000 1.010 18 V HN 1.064 nan 8.190 nan 0.000 0.433 19 K N 6.659 127.016 120.400 -0.071 0.000 2.414 19 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 19 K C -0.749 175.824 176.600 -0.045 0.000 1.037 19 K CA -0.531 55.715 56.287 -0.069 0.000 0.980 19 K CB 0.677 33.164 32.500 -0.021 0.000 1.280 19 K HN 0.727 nan 8.250 nan 0.000 0.451 20 L N 2.007 123.141 121.223 -0.149 0.000 2.476 20 L HA 0.198 4.538 4.340 -0.000 0.000 0.255 20 L C 0.665 177.498 176.870 -0.062 0.000 1.218 20 L CA -0.126 54.643 54.840 -0.119 0.000 0.819 20 L CB 0.939 42.864 42.059 -0.224 0.000 1.119 20 L HN 0.710 nan 8.230 nan 0.000 0.485 21 S N -0.948 114.767 115.700 0.025 0.000 2.732 21 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 21 S C -1.016 173.658 174.600 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 2.037 120.608 118.600 -0.049 0.000 3.096 22 c HA 0.524 5.094 4.570 -0.000 0.000 0.391 22 c C -1.369 172.640 174.090 -0.136 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 4.953 125.290 120.400 -0.105 0.000 2.185 23 K HA 0.848 5.168 4.320 -0.000 0.000 0.269 23 K C 0.085 176.641 176.600 -0.073 0.000 0.987 23 K CA -0.158 56.071 56.287 -0.097 0.000 0.865 23 K CB 1.796 34.256 32.500 -0.067 0.000 1.090 23 K HN 0.751 nan 8.250 nan 0.000 0.450 24 A N 2.226 125.003 122.820 -0.072 0.000 2.240 24 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 24 A C -0.391 177.159 177.584 -0.057 0.000 1.121 24 A CA -0.082 51.916 52.037 -0.064 0.000 0.851 24 A CB 0.494 19.453 19.000 -0.068 0.000 1.167 24 A HN 1.099 nan 8.150 nan 0.000 0.503 25 S N -2.693 112.970 115.700 -0.061 0.000 2.645 25 S HA 0.668 5.138 4.470 -0.000 0.000 0.268 25 S C 0.029 174.575 174.600 -0.089 0.000 1.110 25 S CA 0.322 58.479 58.200 -0.072 0.000 0.823 25 S CB 0.240 63.405 63.200 -0.059 0.000 1.091 25 S HN 2.888 nan 8.310 nan 0.000 0.466 26 G N 0.610 109.331 108.800 -0.132 0.000 2.484 26 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.225 26 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.225 26 G C -0.767 173.987 174.900 -0.244 0.000 1.250 26 G CA -0.292 44.691 45.100 -0.197 0.000 0.926 26 G HN 1.315 nan 8.290 nan 0.000 0.581 27 Y N 1.889 122.102 120.300 -0.144 0.000 2.346 27 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 27 Y C 1.316 176.891 175.900 -0.540 0.000 1.178 27 Y CA 0.808 58.715 58.100 -0.321 0.000 1.331 27 Y CB 1.448 39.756 38.460 -0.252 0.000 1.253 27 Y HN 0.826 nan 8.280 nan 0.000 0.529 28 T N 0.461 114.669 114.554 -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 -0.783 0.000 1.052 28 T CA -0.826 60.930 62.100 -0.572 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 -0.125 119.846 119.950 0.034 0.000 2.706 29 F HA 0.692 5.218 4.527 -0.000 0.000 0.328 29 F C 1.652 177.444 175.800 -0.014 0.000 1.123 29 F CA -1.432 56.576 58.000 0.013 0.000 0.978 29 F CB 1.383 40.387 39.000 0.007 0.000 1.404 29 F HN 0.608 nan 8.300 nan 0.000 0.497 30 T N -1.441 113.233 114.554 0.199 0.000 3.129 30 T HA -0.017 4.333 4.350 -0.000 0.000 0.251 30 T C 1.347 176.065 174.700 0.029 0.000 1.117 30 T CA 1.166 63.308 62.100 0.070 0.000 1.034 30 T CB -0.414 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 -0.061 115.702 115.700 0.104 0.000 2.577 31 S HA 0.196 4.666 4.470 -0.000 0.000 0.219 31 S C -0.040 174.635 174.600 0.125 0.000 0.962 31 S CA -0.644 57.615 58.200 0.099 0.000 0.921 31 S CB -0.045 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 1.766 122.201 120.400 0.059 0.000 2.304 32 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 32 D C -1.129 175.084 176.300 -0.145 0.000 1.107 32 D CA 0.126 54.167 54.000 0.069 0.000 0.885 32 D CB 0.595 41.436 40.800 0.068 0.000 1.192 32 D HN 0.425 nan 8.370 nan 0.000 0.436 33 W N 2.034 123.362 121.300 0.046 0.000 2.587 33 W HA 0.400 5.060 4.660 -0.000 0.000 0.324 33 W C -0.267 176.243 176.519 -0.016 0.000 1.040 33 W CA -0.729 56.609 57.345 -0.011 0.000 1.222 33 W CB 1.202 30.653 29.460 -0.014 0.000 1.381 33 W HN 0.068 nan 8.180 nan 0.000 0.483 34 I N 4.521 125.127 120.570 0.061 0.000 2.339 34 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 34 I C 0.273 176.306 176.117 -0.140 0.000 0.994 34 I CA -0.862 60.416 61.300 -0.037 0.000 1.191 34 I CB 0.538 38.489 38.000 -0.080 0.000 1.343 34 I HN 0.476 nan 8.210 nan 0.000 0.458 35 H N 4.508 123.477 119.070 -0.169 0.000 2.595 35 H HA 0.369 4.925 4.556 -0.000 0.000 0.346 35 H C -1.346 173.623 175.328 -0.597 0.000 1.181 35 H CA -0.436 55.502 56.048 -0.183 0.000 1.242 35 H CB 2.022 31.780 29.762 -0.006 0.000 1.652 35 H HN 0.461 nan 8.280 nan 0.000 0.548 36 W N 0.764 121.981 121.300 -0.137 0.000 2.683 36 W HA 0.444 5.104 4.660 -0.000 0.000 0.329 36 W C -1.032 175.450 176.519 -0.062 0.000 1.037 36 W CA -0.501 56.789 57.345 -0.092 0.000 1.232 36 W CB 1.614 31.014 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 0.267 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 0.607 4.926 4.320 -0.000 0.000 0.270 38 K C -0.590 176.029 176.600 0.031 0.000 1.005 38 K CA -0.454 55.851 56.287 0.030 0.000 0.932 38 K CB 1.136 33.691 32.500 0.092 0.000 1.021 38 K HN 0.775 nan 8.250 nan 0.000 0.462 39 Q N 3.888 123.623 119.800 -0.108 0.000 2.406 39 Q HA 0.207 4.547 4.340 -0.000 0.000 0.244 39 Q C -1.464 174.483 176.000 -0.088 0.000 0.884 39 Q CA -0.601 55.204 55.803 0.003 0.000 0.813 39 Q CB 1.113 29.943 28.738 0.152 0.000 1.368 39 Q HN 0.599 nan 8.270 nan 0.000 0.439 40 R N 3.561 124.018 120.500 -0.073 0.000 2.539 40 R HA 0.361 4.701 4.340 -0.000 0.000 0.275 40 R C -2.138 174.058 176.300 -0.174 0.000 1.077 40 R CA -1.596 54.416 56.100 -0.147 0.000 1.097 40 R CB 0.374 30.569 30.300 -0.175 0.000 1.018 40 R HN 0.474 nan 8.270 nan 0.000 0.483 41 P HA -0.133 nan 4.420 nan 0.000 0.262 41 P C 0.581 177.765 177.300 -0.193 0.000 1.182 41 P CA 0.968 63.985 63.100 -0.138 0.000 0.761 41 P CB 0.794 32.430 31.700 -0.105 0.000 0.795 42 G N 2.473 111.232 108.800 -0.069 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 0.224 175.223 174.900 0.164 0.000 1.138 42 G CA 0.079 45.191 45.100 0.021 0.000 0.667 42 G HN 0.750 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 0.024 0.000 1.304 43 H CA -0.809 55.252 56.048 0.021 0.000 1.393 43 H CB 0.825 30.602 29.762 0.026 0.000 1.591 43 H HN 0.512 nan 8.280 nan 0.000 0.595 44 G N -0.119 108.785 108.800 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 -0.139 121.153 121.223 0.115 0.000 2.380 45 L HA 0.399 4.739 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 -0.061 54.876 54.840 0.162 0.000 0.832 45 L CB 1.013 43.171 42.059 0.166 0.000 1.124 45 L HN 0.536 nan 8.230 nan 0.000 0.454 46 E N 2.629 122.965 120.200 0.227 0.000 2.255 46 E HA 0.126 4.476 4.350 -0.000 0.000 0.256 46 E C -1.343 175.451 176.600 0.322 0.000 0.887 46 E CA -0.803 55.749 56.400 0.254 0.000 0.782 46 E CB 1.002 30.823 29.700 0.202 0.000 1.214 46 E HN 0.488 nan 8.360 nan 0.000 0.417 47 W N 6.070 127.478 121.300 0.179 0.000 2.257 47 W HA 0.080 4.740 4.660 -0.000 0.000 0.337 47 W C -0.005 176.645 176.519 0.220 0.000 1.321 47 W CA 0.415 57.877 57.345 0.195 0.000 1.267 47 W CB 0.465 30.042 29.460 0.194 0.000 1.187 47 W HN 0.661 nan 8.180 nan 0.000 0.565 48 I N 3.989 124.394 120.570 -0.274 0.000 3.194 48 I HA 0.433 4.602 4.170 -0.000 0.000 0.271 48 I C 1.339 177.112 176.117 -0.574 0.000 1.150 48 I CA 0.526 61.710 61.300 -0.194 0.000 1.440 48 I CB -0.257 37.754 38.000 0.020 0.000 1.276 48 I HN 0.521 nan 8.210 nan 0.000 0.457 49 G N 0.857 108.990 108.800 -1.111 0.000 2.441 49 G HA2 0.455 4.414 3.960 -0.000 0.000 0.294 49 G HA3 0.455 4.414 3.960 -0.000 0.000 0.294 49 G C -1.972 172.482 174.900 -0.742 0.000 1.393 49 G CA -0.432 43.996 45.100 -1.120 0.000 0.796 49 G HN 0.125 nan 8.290 nan 0.000 0.494 50 E N -1.268 118.729 120.200 -0.338 0.000 2.433 50 E HA 0.763 5.113 4.350 -0.000 0.000 0.278 50 E C -1.883 174.740 176.600 0.040 0.000 0.976 50 E CA -0.978 55.377 56.400 -0.075 0.000 0.793 50 E CB 2.797 32.541 29.700 0.073 0.000 1.311 50 E HN 0.854 nan 8.360 nan 0.000 0.460 51 I N 1.420 122.064 120.570 0.123 0.000 2.841 51 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 51 I C -1.681 174.342 176.117 -0.156 0.000 1.304 51 I CA -1.069 60.266 61.300 0.059 0.000 1.019 51 I CB 2.168 40.189 38.000 0.035 0.000 1.282 51 I HN 0.754 nan 8.210 nan 0.000 0.432 52 I N 8.739 129.041 120.570 -0.447 0.000 2.460 52 I HA 0.442 4.612 4.170 -0.000 0.000 0.277 52 I C -2.027 173.891 176.117 -0.330 0.000 1.057 52 I CA -2.319 58.490 61.300 -0.817 0.000 1.179 52 I CB 1.500 38.630 38.000 -1.450 0.000 1.329 52 I HN 0.450 nan 8.210 nan 0.000 0.478 53 P HA -0.186 nan 4.420 nan 0.000 0.216 53 P C 1.231 178.486 177.300 -0.074 0.000 1.150 53 P CA 1.258 64.300 63.100 -0.096 0.000 0.843 53 P CB 0.071 31.731 31.700 -0.066 0.000 0.787 54 S N -3.474 112.171 115.700 -0.091 0.000 2.954 54 S HA -0.014 4.456 4.470 -0.000 0.000 0.234 54 S C 0.819 175.456 174.600 0.062 0.000 0.978 54 S CA 0.163 58.346 58.200 -0.027 0.000 1.045 54 S CB -1.160 62.023 63.200 -0.029 0.000 0.807 54 S HN 0.212 nan 8.310 nan 0.000 0.508 55 Y N -0.745 119.480 120.300 -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 0.438 58.481 58.100 -0.094 0.000 0.937 55 Y CB -0.071 38.320 38.460 -0.115 0.000 1.400 55 Y HN 0.353 nan 8.280 nan 0.000 0.572 56 G N 1.715 110.498 108.800 -0.028 0.000 2.195 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 56 G C 0.412 175.329 174.900 0.028 0.000 0.984 56 G CA 0.150 45.223 45.100 -0.044 0.000 0.633 56 G HN 0.460 nan 8.290 nan 0.000 0.525 57 R N 0.879 121.468 120.500 0.149 0.000 2.543 57 R HA 0.621 4.961 4.340 -0.000 0.000 0.277 57 R C 0.107 176.489 176.300 0.137 0.000 1.074 57 R CA 0.567 56.784 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 0.845 nan 8.270 nan 0.000 0.459 58 A N 3.962 126.854 122.820 0.119 0.000 2.449 58 A HA 0.495 4.815 4.320 -0.000 0.000 0.302 58 A C -1.508 176.023 177.584 -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 0.223 118.807 118.700 -0.193 0.000 2.272 59 N HA 0.664 5.403 4.740 -0.000 0.000 0.305 59 N C -1.774 173.519 175.510 -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 0.506 176.544 175.900 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 39.393 38.460 0.022 0.000 1.259 60 Y HN 0.422 nan 8.280 nan 0.000 0.468 61 N N 1.811 120.731 118.700 0.367 0.000 2.434 61 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 61 N C 0.298 175.986 175.510 0.296 0.000 1.256 61 N CA 0.462 53.790 53.050 0.463 0.000 0.914 61 N CB 0.484 39.240 38.487 0.448 0.000 1.088 61 N HN 0.748 nan 8.380 nan 0.000 0.478 62 E N 2.590 122.944 120.200 0.256 0.000 2.427 62 E HA -0.061 4.288 4.350 -0.000 0.000 0.196 62 E C 0.935 177.616 176.600 0.135 0.000 1.028 62 E CA 0.392 56.895 56.400 0.172 0.000 0.864 62 E CB 0.348 30.136 29.700 0.147 0.000 0.813 62 E HN 0.595 nan 8.360 nan 0.000 0.514 63 K N 1.073 121.563 120.400 0.149 0.000 1.991 63 K HA -0.012 4.307 4.320 -0.000 0.000 0.207 63 K C 1.731 178.396 176.600 0.108 0.000 1.045 63 K CA 0.521 56.879 56.287 0.118 0.000 0.937 63 K CB -0.402 32.173 32.500 0.125 0.000 0.720 63 K HN 0.228 nan 8.250 nan 0.000 0.438 64 I N 0.257 120.904 120.570 0.129 0.000 3.004 64 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 64 I C 0.217 176.387 176.117 0.088 0.000 1.144 64 I CA -0.629 60.737 61.300 0.111 0.000 1.353 64 I CB 0.394 38.473 38.000 0.132 0.000 1.417 64 I HN -0.085 nan 8.210 nan 0.000 0.602 65 Q N 3.160 123.001 119.800 0.068 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 -0.008 55.820 55.803 0.042 0.000 0.890 65 Q CB 1.153 29.911 28.738 0.033 0.000 1.210 65 Q HN 0.583 nan 8.270 nan 0.000 0.410 66 K N 3.286 123.682 120.400 -0.007 0.000 2.363 66 K HA 0.025 4.344 4.320 -0.000 0.000 0.289 66 K C 0.199 176.753 176.600 -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 2.149 122.510 120.400 -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 0.528 123.265 122.820 -0.137 0.000 2.479 68 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 68 A C -0.859 176.630 177.584 -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 1.972 116.478 114.554 -0.079 0.000 3.186 69 T HA 0.413 4.763 4.350 -0.000 0.000 0.320 69 T C -0.649 174.082 174.700 0.052 0.000 0.955 69 T CA -0.259 61.848 62.100 0.011 0.000 1.030 69 T CB 0.166 68.994 68.868 -0.066 0.000 1.013 69 T HN 0.508 nan 8.240 nan 0.000 0.454 70 L N 3.513 124.845 121.223 0.180 0.000 2.395 70 L HA 0.758 5.098 4.340 -0.000 0.000 0.269 70 L C 0.820 177.740 176.870 0.082 0.000 1.133 70 L CA -0.586 54.281 54.840 0.045 0.000 0.812 70 L CB 0.706 42.768 42.059 0.004 0.000 1.125 70 L HN 0.716 nan 8.230 nan 0.000 0.452 71 T N -0.769 113.848 114.554 0.106 0.000 2.853 71 T HA 0.827 5.177 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 -0.732 61.447 62.100 0.132 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 0.435 123.376 122.820 0.201 0.000 2.532 72 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 72 A C -1.457 176.262 177.584 0.226 0.000 1.143 72 A CA -0.649 51.524 52.037 0.227 0.000 0.728 72 A CB 1.849 20.905 19.000 0.093 0.000 1.317 72 A HN 0.925 nan 8.150 nan 0.000 0.414 73 D N 0.548 121.089 120.400 0.235 0.000 2.429 73 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 73 D C 0.380 176.737 176.300 0.095 0.000 1.257 73 D CA -0.411 53.696 54.000 0.178 0.000 0.890 73 D CB 0.528 41.513 40.800 0.307 0.000 1.267 73 D HN 0.440 nan 8.370 nan 0.000 0.521 74 K N 0.447 120.875 120.400 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 -0.794 31.707 32.500 0.002 0.000 0.732 74 K HN 0.539 nan 8.250 nan 0.000 0.458 75 S N 1.045 116.757 115.700 0.020 0.000 2.359 75 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 75 S C 2.128 176.738 174.600 0.018 0.000 1.038 75 S CA 2.163 60.372 58.200 0.015 0.000 1.051 75 S CB -0.689 62.521 63.200 0.016 0.000 0.944 75 S HN 0.408 nan 8.310 nan 0.000 0.433 76 S N 0.515 116.239 115.700 0.039 0.000 2.603 76 S HA 0.251 4.720 4.470 -0.000 0.000 0.220 76 S C 0.702 175.313 174.600 0.017 0.000 0.967 76 S CA 0.384 58.607 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 0.608 nan 8.310 nan 0.000 0.529 77 S N 1.019 116.725 115.700 0.011 0.000 3.631 77 S HA -0.123 4.347 4.470 -0.000 0.000 0.366 77 S C -0.109 174.464 174.600 -0.045 0.000 0.993 77 S CA 0.926 59.114 58.200 -0.019 0.000 1.167 77 S CB -2.122 61.056 63.200 -0.037 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.453 115.984 114.554 -0.039 0.000 2.824 78 T HA 0.706 5.055 4.350 -0.000 0.000 0.282 78 T C 0.037 174.541 174.700 -0.326 0.000 0.993 78 T CA 0.041 62.012 62.100 -0.214 0.000 0.967 78 T CB 1.861 70.569 68.868 -0.267 0.000 0.960 78 T HN 0.541 nan 8.240 nan 0.000 0.441 79 A N 2.933 125.542 122.820 -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 -0.371 0.000 1.172 79 A CA -0.601 51.356 52.037 -0.134 0.000 0.821 79 A CB 0.315 19.397 19.000 0.137 0.000 1.166 79 A HN 0.707 nan 8.150 nan 0.000 0.493 80 F N 1.085 121.090 119.950 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 57.468 58.000 -0.061 0.000 0.937 80 F CB 2.171 41.132 39.000 -0.065 0.000 1.146 80 F HN 0.552 nan 8.300 nan 0.000 0.442 81 M N 3.655 122.967 119.600 -0.479 0.000 2.114 81 M HA 0.440 4.920 4.480 -0.000 0.000 0.332 81 M C -1.094 174.955 176.300 -0.417 0.000 1.014 81 M CA -0.762 54.105 55.300 -0.721 0.000 0.956 81 M CB 1.237 32.910 32.600 -1.545 0.000 1.551 81 M HN 0.658 nan 8.290 nan 0.000 0.427 82 Q N 5.179 124.821 119.800 -0.264 0.000 2.360 82 Q HA 0.498 4.837 4.340 -0.000 0.000 0.254 82 Q C -1.959 173.917 176.000 -0.207 0.000 0.975 82 Q CA -0.037 55.652 55.803 -0.189 0.000 0.912 82 Q CB 0.827 29.492 28.738 -0.122 0.000 1.212 82 Q HN 0.845 nan 8.270 nan 0.000 0.452 83 L N 3.238 124.332 121.223 -0.215 0.000 2.272 83 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 83 L C -0.088 176.710 176.870 -0.121 0.000 1.032 83 L CA -0.728 53.997 54.840 -0.192 0.000 0.810 83 L CB 1.428 43.338 42.059 -0.248 0.000 1.205 83 L HN 0.718 nan 8.230 nan 0.000 0.422 84 S N 1.039 116.682 115.700 -0.095 0.000 2.578 84 S HA 0.494 4.964 4.470 -0.000 0.000 0.301 84 S C 0.083 174.656 174.600 -0.044 0.000 1.091 84 S CA -0.604 57.556 58.200 -0.067 0.000 1.032 84 S CB 1.757 64.916 63.200 -0.068 0.000 1.064 84 S HN 0.582 nan 8.310 nan 0.000 0.508 85 S N 1.195 116.876 115.700 -0.031 0.000 3.275 85 S HA -0.114 4.355 4.470 -0.000 0.000 0.385 85 S C 0.021 174.617 174.600 -0.006 0.000 0.887 85 S CA 0.288 58.478 58.200 -0.016 0.000 1.346 85 S CB -1.831 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 1.800 123.025 121.223 0.002 0.000 2.439 86 L HA 0.708 5.047 4.340 -0.000 0.000 0.259 86 L C 1.029 177.917 176.870 0.029 0.000 1.129 86 L CA -0.416 54.436 54.840 0.019 0.000 0.803 86 L CB 1.238 43.312 42.059 0.025 0.000 1.161 86 L HN 0.652 nan 8.230 nan 0.000 0.462 87 T N -3.879 110.700 114.554 0.041 0.000 2.812 87 T HA 0.183 4.533 4.350 -0.000 0.000 0.294 87 T C 0.843 175.575 174.700 0.053 0.000 1.159 87 T CA -0.086 62.039 62.100 0.042 0.000 1.008 87 T CB 1.388 70.278 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 0.051 0.000 2.400 88 S HA -0.272 4.198 4.470 -0.000 0.000 0.234 88 S C 1.484 176.116 174.600 0.054 0.000 1.049 88 S CA 1.954 60.188 58.200 0.055 0.000 1.039 88 S CB -1.056 62.174 63.200 0.050 0.000 0.856 88 S HN 0.821 nan 8.310 nan 0.000 0.465 89 E N 1.365 121.597 120.200 0.054 0.000 2.118 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 89 E C 1.442 178.082 176.600 0.068 0.000 0.992 89 E CA 1.374 57.809 56.400 0.057 0.000 0.804 89 E CB -0.279 29.457 29.700 0.060 0.000 0.741 89 E HN 0.657 nan 8.360 nan 0.000 0.458 90 D N 0.568 121.019 120.400 0.084 0.000 2.348 90 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 90 D C 0.173 176.560 176.300 0.146 0.000 0.970 90 D CA 0.395 54.475 54.000 0.134 0.000 0.889 90 D CB 0.037 40.914 40.800 0.129 0.000 0.912 90 D HN -0.084 nan 8.370 nan 0.000 0.524 91 S N 0.457 116.206 115.700 0.082 0.000 2.488 91 S HA 0.487 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 57.971 58.200 0.055 0.000 1.061 91 S CB 1.106 64.335 63.200 0.048 0.000 0.910 91 S HN 0.390 nan 8.310 nan 0.000 0.491 92 A N 3.095 125.859 122.820 -0.095 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 0.517 120.228 119.914 -0.339 0.000 2.481 93 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 93 V C -1.185 174.633 176.094 -0.460 0.000 1.042 93 V CA -0.024 62.074 62.300 -0.337 0.000 0.928 93 V CB 0.809 32.430 31.823 -0.336 0.000 0.986 93 V HN 0.644 nan 8.190 nan 0.000 0.462 94 Y N 3.837 124.025 120.300 -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 -0.072 0.000 0.958 94 Y CA -0.641 57.451 58.100 -0.013 0.000 1.167 94 Y CB 1.304 39.840 38.460 0.125 0.000 1.151 94 Y HN 0.535 nan 8.280 nan 0.000 0.470 95 Y N 1.928 122.403 120.300 0.291 0.000 2.387 95 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 95 Y C 0.412 176.252 175.900 -0.099 0.000 1.133 95 Y CA -1.175 57.018 58.100 0.155 0.000 1.152 95 Y CB 1.183 39.810 38.460 0.277 0.000 1.215 95 Y HN 0.669 nan 8.280 nan 0.000 0.466 96 c N 0.578 119.021 118.600 -0.263 0.000 2.435 96 c HA 1.026 5.596 4.570 -0.000 0.000 0.333 96 c C -0.154 173.627 174.090 -0.514 0.000 1.202 96 c CA -0.771 55.012 56.329 -0.911 0.000 1.830 96 c CB 0.378 41.997 42.510 -1.485 0.000 2.326 96 c HN 1.036 nan 8.230 nan 0.000 0.507 97 A N 2.427 124.881 122.820 -0.609 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 50.979 52.037 -0.557 0.000 0.707 97 A CB 1.387 19.618 19.000 -1.282 0.000 1.302 97 A HN 1.061 nan 8.150 nan 0.000 0.409 98 R N 1.111 121.546 120.500 -0.108 0.000 2.393 98 R HA 0.468 4.808 4.340 -0.000 0.000 0.310 98 R C -1.145 175.252 176.300 0.161 0.000 0.968 98 R CA -0.233 55.898 56.100 0.052 0.000 0.867 98 R CB 1.135 31.459 30.300 0.040 0.000 1.124 98 R HN 0.790 nan 8.270 nan 0.000 0.450 99 E N 4.360 124.719 120.200 0.265 0.000 2.191 99 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 99 E C -0.327 176.372 176.600 0.166 0.000 0.881 99 E CA -0.671 55.838 56.400 0.181 0.000 0.757 99 E CB 1.069 30.932 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 -0.719 29.594 30.300 0.022 0.000 1.153 100 R HN 0.862 nan 8.270 nan 0.000 0.512 101 G N 1.848 110.709 108.800 0.100 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 0.209 175.019 174.900 -0.150 0.000 0.975 101 G CA 0.780 45.909 45.100 0.049 0.000 0.644 101 G HN 0.517 nan 8.290 nan 0.000 0.537 102 D N -1.005 119.224 120.400 -0.285 0.000 2.363 102 D HA 0.433 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 0.598 54.392 54.000 -0.342 0.000 0.837 102 D CB -0.217 40.374 40.800 -0.347 0.000 0.948 102 D HN 1.445 nan 8.370 nan 0.000 0.507 103 G N -0.190 108.322 108.800 -0.480 0.000 2.254 103 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 103 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 103 G C 0.015 174.579 174.900 -0.559 0.000 1.003 103 G CA 0.127 44.954 45.100 -0.455 0.000 0.622 103 G HN 0.503 nan 8.290 nan 0.000 0.507 104 Y N -0.503 119.553 120.300 -0.407 0.000 2.549 104 Y HA 0.798 5.348 4.550 -0.000 0.000 0.339 104 Y C -0.286 175.327 175.900 -0.479 0.000 1.053 104 Y CA -3.446 54.362 58.100 -0.487 0.000 1.105 104 Y CB 0.755 39.095 38.460 -0.200 0.000 1.258 104 Y HN 0.023 nan 8.280 nan 0.000 0.478 105 F N 1.457 121.499 119.950 0.154 0.000 2.335 105 F HA 0.601 5.128 4.527 -0.000 0.000 0.365 105 F C 1.124 177.060 175.800 0.226 0.000 1.122 105 F CA -0.458 57.515 58.000 -0.045 0.000 1.151 105 F CB 1.157 39.817 39.000 -0.567 0.000 1.282 105 F HN 0.874 nan 8.300 nan 0.000 0.513 106 A N 2.660 125.721 122.820 0.401 0.000 1.873 106 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 106 A C 0.673 178.457 177.584 0.334 0.000 1.186 106 A CA 1.140 53.398 52.037 0.367 0.000 0.616 106 A CB -0.047 19.157 19.000 0.339 0.000 0.823 106 A HN 0.485 nan 8.150 nan 0.000 0.442 107 V N -1.747 118.325 119.914 0.263 0.000 2.876 107 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 107 V C -1.957 174.266 176.094 0.216 0.000 1.085 107 V CA -1.075 61.395 62.300 0.284 0.000 0.945 107 V CB 1.723 33.645 31.823 0.166 0.000 1.017 107 V HN 0.494 nan 8.190 nan 0.000 0.428 108 W N 2.631 123.941 121.300 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 56.870 57.345 -0.021 0.000 1.139 108 W CB 1.544 30.955 29.460 -0.081 0.000 1.439 108 W HN 0.858 nan 8.180 nan 0.000 0.558 109 G N 0.056 109.019 108.800 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 0.292 0.000 1.196 109 G CA -0.118 45.092 45.100 0.183 0.000 0.908 109 G HN 0.727 nan 8.290 nan 0.000 0.524 110 A N -0.534 122.385 122.820 0.167 0.000 2.168 110 A HA 0.492 4.812 4.320 -0.000 0.000 0.215 110 A C 1.585 179.221 177.584 0.088 0.000 1.152 110 A CA 1.427 53.552 52.037 0.147 0.000 0.716 110 A CB -0.962 18.076 19.000 0.062 0.000 0.794 110 A HN 2.581 nan 8.150 nan 0.000 0.465 111 G N -1.915 106.893 108.800 0.013 0.000 2.728 111 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 111 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 111 G C -0.358 174.449 174.900 -0.156 0.000 1.337 111 G CA -0.257 44.671 45.100 -0.287 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 0.648 175.335 174.700 -0.022 0.000 0.994 112 T CA 0.001 62.091 62.100 -0.017 0.000 0.951 112 T CB 1.256 70.163 68.868 0.065 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 0.076 174.768 174.700 -0.012 0.000 0.977 113 T CA -0.289 61.771 62.100 -0.066 0.000 1.126 113 T CB 0.414 69.225 68.868 -0.095 0.000 0.916 113 T HN 0.303 nan 8.240 nan 0.000 0.529 114 V N 4.025 123.958 119.914 0.032 0.000 2.540 114 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 114 V C 0.081 176.200 176.094 0.041 0.000 1.035 114 V CA -0.785 61.557 62.300 0.070 0.000 0.873 114 V CB 2.252 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 3.706 118.272 114.554 0.021 0.000 2.824 115 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 115 T C -0.461 174.280 174.700 0.068 0.000 0.993 115 T CA -0.427 61.690 62.100 0.029 0.000 0.967 115 T CB 1.795 70.636 68.868 -0.045 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 0.089 0.000 2.259 116 V HA 0.599 4.719 4.120 -0.000 0.000 0.267 116 V C 0.117 176.280 176.094 0.116 0.000 1.051 116 V CA -0.182 62.172 62.300 0.090 0.000 0.830 116 V CB 0.479 32.347 31.823 0.074 0.000 1.080 116 V HN 0.930 nan 8.190 nan 0.000 0.467 117 S N 2.582 118.371 115.700 0.148 0.000 2.618 117 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 117 S C 0.920 175.589 174.600 0.114 0.000 1.138 117 S CA -0.250 58.047 58.200 0.161 0.000 0.844 117 S CB 2.442 65.832 63.200 0.317 0.000 1.127 117 S HN 0.450 nan 8.310 nan 0.000 0.474 118 S N 1.297 117.029 115.700 0.054 0.000 2.501 118 S HA 0.314 4.784 4.470 -0.000 0.000 0.220 118 S C 1.024 175.626 174.600 0.004 0.000 0.997 118 S CA 0.364 58.577 58.200 0.023 0.000 0.919 118 S CB -0.354 62.843 63.200 -0.005 0.000 0.778 118 S HN 0.937 nan 8.310 nan 0.000 0.523 119 A N 2.348 125.137 122.820 -0.051 0.000 2.504 119 A HA 0.311 4.631 4.320 -0.000 0.000 0.242 119 A C 0.378 177.972 177.584 0.017 0.000 1.100 119 A CA -0.014 51.915 52.037 -0.180 0.000 0.786 119 A CB 0.028 18.575 19.000 -0.756 0.000 1.050 119 A HN 0.455 nan 8.150 nan 0.000 0.512 120 K N -0.310 120.088 120.400 -0.003 0.000 2.208 120 K HA 0.608 4.928 4.320 -0.000 0.000 0.247 120 K C -0.507 176.224 176.600 0.217 0.000 0.953 120 K CA -0.373 55.974 56.287 0.100 0.000 0.837 120 K CB 0.918 33.442 32.500 0.040 0.000 1.131 120 K HN 0.367 nan 8.250 nan 0.000 0.431 121 T N 2.266 116.954 114.554 0.224 0.000 2.902 121 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 121 T C -0.518 174.303 174.700 0.200 0.000 1.012 121 T CA 0.006 62.264 62.100 0.264 0.000 1.151 121 T CB 0.151 69.141 68.868 0.203 0.000 0.946 121 T HN 0.620 nan 8.240 nan 0.000 0.542 122 T N 6.081 120.766 114.554 0.218 0.000 2.949 122 T HA 0.393 4.742 4.350 -0.000 0.000 0.300 122 T C -2.631 172.051 174.700 -0.030 0.000 0.988 122 T CA -1.200 60.961 62.100 0.102 0.000 0.993 122 T CB 1.784 70.712 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 -2.669 174.529 177.300 -0.169 0.000 1.223 123 P CA -1.360 61.613 63.100 -0.212 0.000 0.784 123 P CB -0.006 31.653 31.700 -0.069 0.000 0.923 124 P HA 0.147 nan 4.420 nan 0.000 0.279 124 P C -0.623 176.597 177.300 -0.132 0.000 1.252 124 P CA -0.281 62.765 63.100 -0.090 0.000 0.811 124 P CB 0.719 32.306 31.700 -0.189 0.000 1.035 125 S N 0.474 116.075 115.700 -0.165 0.000 2.433 125 S HA 0.329 4.799 4.470 -0.000 0.000 0.310 125 S C -0.097 174.155 174.600 -0.581 0.000 1.097 125 S CA -0.588 57.386 58.200 -0.378 0.000 1.103 125 S CB 0.582 63.529 63.200 -0.423 0.000 0.992 125 S HN 0.189 nan 8.310 nan 0.000 0.469 126 V N 5.377 124.996 119.914 -0.490 0.000 2.304 126 V HA 0.357 4.477 4.120 -0.000 0.000 0.269 126 V C -1.080 174.844 176.094 -0.284 0.000 1.036 126 V CA -0.656 61.433 62.300 -0.350 0.000 0.840 126 V CB -0.548 31.160 31.823 -0.193 0.000 1.036 126 V HN 0.710 nan 8.190 nan 0.000 0.466 127 Y N 5.421 125.740 120.300 0.032 0.000 2.419 127 Y HA 0.607 5.157 4.550 -0.000 0.000 0.328 127 Y C -2.068 173.866 175.900 0.057 0.000 1.162 127 Y CA -3.118 55.008 58.100 0.042 0.000 1.174 127 Y CB 0.899 39.385 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 -1.082 176.321 177.300 0.171 0.000 1.287 128 P CA -0.488 62.723 63.100 0.185 0.000 0.792 128 P CB 0.867 32.672 31.700 0.174 0.000 1.163 129 L N -0.252 121.062 121.223 0.152 0.000 2.549 129 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 129 L C -0.650 176.257 176.870 0.061 0.000 1.109 129 L CA -0.506 54.398 54.840 0.107 0.000 0.900 129 L CB 1.076 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 0.215 nan 4.420 nan 0.000 0.266 131 P C 0.525 177.873 177.300 0.079 0.000 1.193 131 P CA 0.401 63.537 63.100 0.060 0.000 0.770 131 P CB 0.444 32.185 31.700 0.068 0.000 0.836 132 G N 0.730 109.562 108.800 0.053 0.000 2.491 132 G HA2 0.099 4.058 3.960 -0.000 0.000 0.242 132 G HA3 0.099 4.058 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 0.079 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 1.501 117.229 115.700 0.047 0.000 2.409 133 S HA -0.245 4.225 4.470 -0.000 0.000 0.237 133 S C 2.137 176.759 174.600 0.037 0.000 1.060 133 S CA 2.175 60.401 58.200 0.043 0.000 1.052 133 S CB -0.265 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 -0.218 122.621 122.820 0.031 0.000 2.462 134 A HA 0.730 5.050 4.320 -0.000 0.000 0.261 134 A C 0.644 178.244 177.584 0.027 0.000 1.323 134 A CA 0.311 52.364 52.037 0.025 0.000 0.913 134 A CB -0.392 18.619 19.000 0.019 0.000 1.028 134 A HN 0.686 nan 8.150 nan 0.000 0.511 135 A N 2.033 124.873 122.820 0.035 0.000 2.539 135 A HA 0.444 4.764 4.320 -0.000 0.000 0.306 135 A C 0.707 178.312 177.584 0.035 0.000 1.392 135 A CA -0.563 51.494 52.037 0.033 0.000 1.060 135 A CB -0.208 18.815 19.000 0.038 0.000 1.134 135 A HN 0.617 nan 8.150 nan 0.000 0.542 136 Q N 2.077 121.892 119.800 0.026 0.000 2.286 136 Q HA 0.067 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 1.899 116.473 114.554 0.033 0.000 2.925 137 T HA 0.523 4.872 4.350 -0.000 0.000 0.285 137 T C -0.263 174.452 174.700 0.025 0.000 1.021 137 T CA -0.249 61.872 62.100 0.034 0.000 1.042 137 T CB 0.882 69.784 68.868 0.057 0.000 1.037 137 T HN 0.914 nan 8.240 nan 0.000 0.481 138 N N 0.027 118.737 118.700 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 -1.261 114.442 115.700 0.006 0.000 2.428 139 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 139 S C 0.675 175.274 174.600 -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 62.638 63.200 -0.001 0.000 0.803 139 S HN 0.503 nan 8.310 nan 0.000 0.486 140 M N 0.133 119.727 119.600 -0.010 0.000 2.658 140 M HA 0.704 5.184 4.480 -0.000 0.000 0.295 140 M C -0.867 175.413 176.300 -0.034 0.000 1.248 140 M CA -0.921 54.363 55.300 -0.028 0.000 0.843 140 M CB 1.968 34.541 32.600 -0.045 0.000 1.749 140 M HN 0.076 nan 8.290 nan 0.000 0.464 141 V N 0.471 120.344 119.914 -0.068 0.000 2.888 141 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 141 V C -1.189 174.792 176.094 -0.189 0.000 1.114 141 V CA -0.127 62.116 62.300 -0.095 0.000 0.940 141 V CB 2.491 34.280 31.823 -0.057 0.000 1.021 141 V HN 0.921 nan 8.190 nan 0.000 0.426 142 T N 7.789 122.230 114.554 -0.188 0.000 2.770 142 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 142 T C -0.502 174.026 174.700 -0.287 0.000 0.988 142 T CA -0.177 61.785 62.100 -0.231 0.000 0.957 142 T CB 0.807 69.593 68.868 -0.137 0.000 0.930 142 T HN 0.585 nan 8.240 nan 0.000 0.443 143 L N 1.804 122.790 121.223 -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 -0.939 53.676 54.840 -0.375 0.000 0.821 143 L CB 2.184 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 -0.783 108.012 108.800 -0.008 0.000 2.772 144 G HA2 0.604 4.564 3.960 -0.000 0.000 0.284 144 G HA3 0.604 4.564 3.960 -0.000 0.000 0.284 144 G C -1.682 173.489 174.900 0.451 0.000 1.217 144 G CA -0.018 45.231 45.100 0.248 0.000 0.831 144 G HN 0.999 nan 8.290 nan 0.000 0.523 145 c N -1.319 117.493 118.600 0.355 0.000 3.218 145 c HA 0.636 5.206 4.570 -0.000 0.000 0.420 145 c C -1.171 173.011 174.090 0.154 0.000 0.987 145 c CA -1.029 55.428 56.329 0.213 0.000 1.196 145 c CB 0.272 42.845 42.510 0.106 0.000 1.576 145 c HN 1.189 nan 8.230 nan 0.000 0.594 146 L N 4.303 125.611 121.223 0.141 0.000 2.305 146 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 146 L C -0.331 176.564 176.870 0.043 0.000 1.085 146 L CA 0.081 54.999 54.840 0.130 0.000 0.813 146 L CB 1.346 43.528 42.059 0.204 0.000 1.157 146 L HN 0.732 nan 8.230 nan 0.000 0.436 147 V N 6.249 126.210 119.914 0.079 0.000 2.325 147 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 147 V C -0.173 176.056 176.094 0.225 0.000 1.016 147 V CA -0.673 61.665 62.300 0.064 0.000 0.818 147 V CB 0.670 32.514 31.823 0.035 0.000 1.019 147 V HN 0.891 nan 8.190 nan 0.000 0.434 148 K N 1.939 122.427 120.400 0.146 0.000 2.409 148 K HA 0.852 5.172 4.320 -0.000 0.000 0.252 148 K C 0.605 177.285 176.600 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 0.887 nan 8.250 nan 0.000 0.459 149 G N 0.369 109.205 108.800 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 -0.568 174.379 174.900 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 -1.877 118.447 120.300 0.041 0.000 2.446 150 Y HA 0.855 5.405 4.550 -0.000 0.000 0.338 150 Y C -0.547 175.509 175.900 0.259 0.000 1.055 150 Y CA -3.076 55.030 58.100 0.009 0.000 1.101 150 Y CB 1.500 39.864 38.460 -0.159 0.000 1.221 150 Y HN 0.429 nan 8.280 nan 0.000 0.460 151 F N 4.823 124.929 119.950 0.260 0.000 2.654 151 F HA 0.614 5.140 4.527 -0.000 0.000 0.314 151 F C -3.039 172.990 175.800 0.381 0.000 1.116 151 F CA -1.985 56.187 58.000 0.287 0.000 1.017 151 F CB 2.331 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 0.265 nan 4.420 nan 0.000 0.301 152 P C -0.983 176.329 177.300 0.020 0.000 1.309 152 P CA -0.302 62.325 63.100 -0.789 0.000 0.782 152 P CB 1.344 32.498 31.700 -0.911 0.000 1.282 153 E N 0.185 120.376 120.200 -0.014 0.000 2.409 153 E HA 0.193 4.543 4.350 -0.000 0.000 0.257 153 E C -1.777 174.767 176.600 -0.093 0.000 1.150 153 E CA -0.883 55.504 56.400 -0.022 0.000 0.942 153 E CB -0.149 29.401 29.700 -0.250 0.000 0.979 153 E HN 0.452 nan 8.360 nan 0.000 0.447 154 P HA 0.379 nan 4.420 nan 0.000 0.330 154 P C -1.029 176.208 177.300 -0.106 0.000 1.274 154 P CA -0.513 62.542 63.100 -0.075 0.000 0.802 154 P CB 1.383 33.025 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 0.707 4.826 4.120 -0.000 0.000 0.306 155 V C -1.016 174.998 176.094 -0.134 0.000 1.187 155 V CA -0.524 61.664 62.300 -0.186 0.000 0.999 155 V CB 1.437 33.020 31.823 -0.399 0.000 1.049 155 V HN 0.467 nan 8.190 nan 0.000 0.431 156 T N 2.799 117.277 114.554 -0.126 0.000 2.864 156 T HA 0.563 4.913 4.350 -0.000 0.000 0.310 156 T C -0.503 174.124 174.700 -0.121 0.000 1.040 156 T CA -0.302 61.739 62.100 -0.098 0.000 0.977 156 T CB 1.196 70.017 68.868 -0.079 0.000 0.976 156 T HN 0.754 nan 8.240 nan 0.000 0.459 157 V N 5.298 125.142 119.914 -0.117 0.000 2.348 157 V HA 0.464 4.584 4.120 -0.000 0.000 0.270 157 V C 0.818 176.804 176.094 -0.181 0.000 1.037 157 V CA -0.616 61.571 62.300 -0.188 0.000 0.872 157 V CB 0.760 32.483 31.823 -0.167 0.000 1.002 157 V HN 1.039 nan 8.190 nan 0.000 0.464 158 T N 0.831 115.239 114.554 -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 -0.747 61.268 62.100 -0.140 0.000 1.028 158 T CB 1.634 70.460 68.868 -0.070 0.000 1.109 158 T HN 0.442 nan 8.240 nan 0.000 0.514 159 W N 1.092 122.380 121.300 -0.019 0.000 2.475 159 W HA 0.514 5.174 4.660 -0.001 0.000 0.320 159 W C -0.178 176.335 176.519 -0.009 0.000 1.022 159 W CA -0.505 56.829 57.345 -0.017 0.000 1.240 159 W CB 0.714 30.157 29.460 -0.030 0.000 1.328 159 W HN 0.775 nan 8.180 nan 0.000 0.439 160 N N 2.403 121.207 118.700 0.173 0.000 2.746 160 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 160 N C 0.254 175.803 175.510 0.066 0.000 1.055 160 N CA 1.551 54.670 53.050 0.116 0.000 0.699 160 N CB -1.653 36.917 38.487 0.138 0.000 0.919 160 N HN 0.574 nan 8.380 nan 0.000 0.548 161 S N -2.930 112.785 115.700 0.025 0.000 3.445 161 S HA -0.200 4.270 4.470 -0.000 0.000 0.319 161 S C 1.432 176.045 174.600 0.020 0.000 1.209 161 S CA 1.991 60.196 58.200 0.008 0.000 0.934 161 S CB -1.510 61.696 63.200 0.011 0.000 0.999 161 S HN 1.754 nan 8.310 nan 0.000 0.582 162 G N -0.364 108.463 108.800 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 0.921 175.855 174.900 0.056 0.000 0.992 162 G CA 0.799 45.929 45.100 0.049 0.000 0.632 162 G HN 1.594 nan 8.290 nan 0.000 0.511 163 S N -0.857 114.877 115.700 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 1.228 59.457 58.200 0.049 0.000 0.957 163 S CB 0.241 63.469 63.200 0.046 0.000 0.773 163 S HN 1.006 nan 8.310 nan 0.000 0.507 164 L N 1.930 123.206 121.223 0.087 0.000 2.264 164 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 164 L C 0.694 177.615 176.870 0.084 0.000 1.039 164 L CA -0.089 54.797 54.840 0.077 0.000 0.829 164 L CB 1.332 43.462 42.059 0.119 0.000 1.211 164 L HN 0.202 nan 8.230 nan 0.000 0.427 165 S N 1.772 117.489 115.700 0.028 0.000 2.727 165 S HA 0.141 4.611 4.470 -0.000 0.000 0.249 165 S C 0.654 175.238 174.600 -0.026 0.000 1.079 165 S CA 0.325 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 0.565 nan 8.310 nan 0.000 0.484 166 S N 1.149 116.822 115.700 -0.044 0.000 2.443 166 S HA 0.482 4.951 4.470 -0.000 0.000 0.284 166 S C 0.705 175.229 174.600 -0.126 0.000 1.206 166 S CA 0.837 58.997 58.200 -0.066 0.000 1.074 166 S CB -0.294 62.876 63.200 -0.050 0.000 0.963 166 S HN 1.445 nan 8.310 nan 0.000 0.501 167 G N 3.246 111.952 108.800 -0.157 0.000 2.215 167 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.198 167 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.198 167 G C -0.431 174.230 174.900 -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 1.629 121.353 119.914 -0.317 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 -1.136 60.999 62.300 -0.275 0.000 0.873 168 V CB 1.879 33.660 31.823 -0.070 0.000 0.992 168 V HN 0.387 nan 8.190 nan 0.000 0.428 169 H N 1.941 120.956 119.070 -0.091 0.000 2.646 169 H HA 0.494 5.050 4.556 -0.000 0.000 0.328 169 H C -0.386 174.813 175.328 -0.215 0.000 0.998 169 H CA -0.698 55.209 56.048 -0.235 0.000 1.225 169 H CB 1.840 31.365 29.762 -0.395 0.000 1.457 169 H HN 0.532 nan 8.280 nan 0.000 0.505 170 T N 5.268 119.774 114.554 -0.079 0.000 2.874 170 T HA 0.262 4.612 4.350 -0.000 0.000 0.321 170 T C 0.399 175.040 174.700 -0.097 0.000 1.075 170 T CA -0.577 61.530 62.100 0.011 0.000 0.966 170 T CB -0.363 68.547 68.868 0.069 0.000 1.001 170 T HN 0.192 nan 8.240 nan 0.000 0.476 171 F N 3.612 123.621 119.950 0.097 0.000 2.563 171 F HA 0.256 4.783 4.527 -0.000 0.000 0.363 171 F C -1.611 174.222 175.800 0.054 0.000 1.123 171 F CA -2.012 56.026 58.000 0.063 0.000 1.307 171 F CB -0.230 38.810 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 -0.648 176.725 177.300 0.121 0.000 1.205 172 P CA -0.104 63.056 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 3.346 126.211 122.820 0.076 0.000 2.492 173 A HA 0.378 4.698 4.320 -0.000 0.000 0.236 173 A C 0.184 177.832 177.584 0.108 0.000 1.078 173 A CA 0.040 52.129 52.037 0.087 0.000 0.773 173 A CB -0.136 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 0.167 120.181 119.914 0.167 0.000 2.588 174 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 174 V C -0.587 175.642 176.094 0.225 0.000 1.042 174 V CA -0.968 61.434 62.300 0.169 0.000 0.877 174 V CB 1.177 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 3.826 125.179 121.223 0.216 0.000 2.312 175 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 175 L C -0.192 176.654 176.870 -0.039 0.000 1.070 175 L CA 0.423 55.277 54.840 0.023 0.000 0.805 175 L CB 1.285 43.329 42.059 -0.025 0.000 1.174 175 L HN 1.042 nan 8.230 nan 0.000 0.434 176 Q N 3.077 122.812 119.800 -0.110 0.000 2.371 176 Q HA 0.311 4.650 4.340 -0.000 0.000 0.244 176 Q C -0.754 175.174 176.000 -0.121 0.000 0.882 176 Q CA -0.240 55.513 55.803 -0.084 0.000 0.866 176 Q CB 1.283 29.995 28.738 -0.044 0.000 1.399 176 Q HN 0.802 nan 8.270 nan 0.000 0.432 177 S N 3.764 119.390 115.700 -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 1.291 59.408 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 -1.461 118.760 120.400 -0.298 0.000 3.059 178 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 178 D C -0.286 175.711 176.300 -0.504 0.000 1.169 178 D CA 1.667 55.362 54.000 -0.507 0.000 0.902 178 D CB -0.972 39.516 40.800 -0.520 0.000 1.116 178 D HN 0.686 nan 8.370 nan 0.000 0.417 179 L N -0.012 121.006 121.223 -0.343 0.000 2.436 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 179 L C -0.287 176.402 176.870 -0.303 0.000 0.974 179 L CA -1.089 53.605 54.840 -0.244 0.000 0.826 179 L CB 1.450 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 0.799 120.916 120.300 -0.305 0.000 2.307 180 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 180 Y C 0.395 175.925 175.900 -0.616 0.000 1.238 180 Y CA -0.214 57.552 58.100 -0.556 0.000 1.280 180 Y CB 2.034 39.928 38.460 -0.943 0.000 1.248 180 Y HN 0.410 nan 8.280 nan 0.000 0.508 181 T N 4.293 118.810 114.554 -0.062 0.000 3.071 181 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 181 T C -1.494 173.316 174.700 0.183 0.000 1.042 181 T CA -0.711 61.440 62.100 0.086 0.000 1.028 181 T CB 0.996 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 -0.008 121.383 121.223 0.279 0.000 2.409 182 L HA 1.044 5.384 4.340 -0.000 0.000 0.255 182 L C -0.976 176.028 176.870 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 0.274 0.000 1.426 182 L HN 0.476 nan 8.230 nan 0.000 0.411 183 S N 0.286 116.138 115.700 0.254 0.000 2.547 183 S HA 0.761 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 1.738 65.048 63.200 0.183 0.000 1.053 183 S HN 0.936 nan 8.310 nan 0.000 0.482 184 S N 1.484 117.401 115.700 0.361 0.000 2.681 184 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 184 S C -0.523 174.369 174.600 0.487 0.000 1.113 184 S CA -0.424 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 0.789 nan 8.310 nan 0.000 0.534 185 S N 1.306 117.218 115.700 0.354 0.000 2.564 185 S HA 0.771 5.241 4.470 -0.000 0.000 0.274 185 S C -1.507 172.874 174.600 -0.365 0.000 1.124 185 S CA -0.535 57.706 58.200 0.067 0.000 0.869 185 S CB 1.488 64.781 63.200 0.155 0.000 1.105 185 S HN 1.217 nan 8.310 nan 0.000 0.472 186 V N 2.289 121.800 119.914 -0.672 0.000 2.851 186 V HA 0.778 4.898 4.120 -0.000 0.000 0.307 186 V C -1.180 174.566 176.094 -0.581 0.000 1.129 186 V CA -0.016 61.772 62.300 -0.854 0.000 0.932 186 V CB 2.091 32.975 31.823 -1.565 0.000 1.024 186 V HN 1.060 nan 8.190 nan 0.000 0.426 187 T N 5.960 120.249 114.554 -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 61.787 62.100 -0.314 0.000 0.967 187 T CB 1.385 70.113 68.868 -0.234 0.000 0.960 187 T HN 1.311 nan 8.240 nan 0.000 0.441 188 V N 1.737 121.519 119.914 -0.219 0.000 3.160 188 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 188 V C -3.127 172.919 176.094 -0.081 0.000 1.181 188 V CA -3.305 58.910 62.300 -0.141 0.000 1.047 188 V CB 1.694 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 32.507 31.700 0.009 0.000 0.898 190 S N 0.882 116.606 115.700 0.041 0.000 2.382 190 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 190 S C 1.946 176.615 174.600 0.115 0.000 1.027 190 S CA 1.659 59.911 58.200 0.086 0.000 0.991 190 S CB -1.599 61.639 63.200 0.063 0.000 0.823 190 S HN 0.574 nan 8.310 nan 0.000 0.469 191 S N 3.447 119.191 115.700 0.074 0.000 2.351 191 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 191 S C 2.071 176.722 174.600 0.085 0.000 1.035 191 S CA 1.666 59.904 58.200 0.063 0.000 1.031 191 S CB -1.595 61.629 63.200 0.039 0.000 0.928 191 S HN 0.879 nan 8.310 nan 0.000 0.433 192 S N -1.105 114.651 115.700 0.093 0.000 2.559 192 S HA -0.051 4.419 4.470 -0.000 0.000 0.250 192 S C -0.040 174.689 174.600 0.214 0.000 0.977 192 S CA 0.355 58.623 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 1.969 123.264 121.300 -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 -2.077 55.266 57.345 -0.002 0.000 1.224 193 W CB 1.779 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 1.076 178.145 177.300 -0.386 0.000 1.416 194 P CA 0.568 62.953 63.100 -1.191 0.000 0.927 194 P CB 0.289 30.991 31.700 -1.664 0.000 1.444 195 S N 0.365 115.956 115.700 -0.183 0.000 2.374 195 S HA -0.179 4.291 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 0.933 59.084 58.200 -0.081 0.000 1.024 195 S CB -0.991 62.188 63.200 -0.036 0.000 0.861 195 S HN 0.299 nan 8.310 nan 0.000 0.456 196 E N 2.033 122.261 120.200 0.046 0.000 2.081 196 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 196 E C -0.442 176.256 176.600 0.163 0.000 0.986 196 E CA -0.311 56.145 56.400 0.094 0.000 0.796 196 E CB 1.186 30.949 29.700 0.105 0.000 1.085 196 E HN 0.267 nan 8.360 nan 0.000 0.398 197 T N 2.146 116.776 114.554 0.126 0.000 2.933 197 T HA 0.035 4.385 4.350 -0.000 0.000 0.306 197 T C -0.298 174.534 174.700 0.221 0.000 1.045 197 T CA -0.124 62.076 62.100 0.166 0.000 1.143 197 T CB 0.153 69.086 68.868 0.109 0.000 1.003 197 T HN 0.150 nan 8.240 nan 0.000 0.540 198 V N 6.384 126.478 119.914 0.301 0.000 2.419 198 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 198 V C 0.196 176.485 176.094 0.324 0.000 1.017 198 V CA -0.747 61.728 62.300 0.292 0.000 0.844 198 V CB 1.819 33.780 31.823 0.230 0.000 1.011 198 V HN 1.072 nan 8.190 nan 0.000 0.429 199 T N 3.050 117.770 114.554 0.276 0.000 2.912 199 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 199 T C -0.236 174.482 174.700 0.030 0.000 1.030 199 T CA -0.459 61.741 62.100 0.167 0.000 1.020 199 T CB 1.619 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 2.831 121.235 118.600 -0.326 0.000 2.264 200 c HA 0.640 5.210 4.570 -0.000 0.000 0.322 200 c C -0.252 173.535 174.090 -0.504 0.000 1.210 200 c CA -1.482 54.292 56.329 -0.925 0.000 1.539 200 c CB -1.805 39.666 42.510 -1.732 0.000 2.167 200 c HN 0.785 nan 8.230 nan 0.000 0.463 201 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 -0.212 52.700 53.050 -0.231 0.000 0.961 201 N CB 1.205 39.605 38.487 -0.147 0.000 1.067 201 N HN 0.627 nan 8.380 nan 0.000 0.468 202 V N 0.945 120.732 119.914 -0.211 0.000 2.444 202 V HA 0.751 4.870 4.120 -0.000 0.000 0.294 202 V C -0.233 175.775 176.094 -0.143 0.000 1.022 202 V CA -0.898 61.282 62.300 -0.200 0.000 0.850 202 V CB 1.210 32.906 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 -0.482 51.505 52.037 -0.084 0.000 0.785 203 A CB 0.902 19.854 19.000 -0.079 0.000 1.221 203 A HN 0.944 nan 8.150 nan 0.000 0.463 204 H N 4.225 123.210 119.070 -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 1.701 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 1.328 178.486 177.300 -0.237 0.000 1.153 205 P CA 1.895 64.864 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 -0.615 121.932 122.820 -0.456 0.000 2.225 206 A HA -0.101 4.219 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 1.925 53.817 52.037 -0.242 0.000 0.710 206 A CB -1.044 17.799 19.000 -0.261 0.000 0.780 206 A HN 0.368 nan 8.150 nan 0.000 0.473 207 S N -3.519 112.223 115.700 0.069 0.000 2.787 207 S HA 0.268 4.738 4.470 -0.000 0.000 0.255 207 S C 0.446 175.099 174.600 0.089 0.000 1.051 207 S CA 0.739 59.038 58.200 0.165 0.000 1.124 207 S CB -0.270 63.118 63.200 0.312 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 0.037 0.000 3.614 208 S HA -0.124 4.346 4.470 -0.000 0.000 0.360 208 S C 0.167 174.782 174.600 0.025 0.000 1.023 208 S CA 1.036 59.244 58.200 0.014 0.000 1.114 208 S CB -2.448 60.758 63.200 0.011 0.000 0.907 208 S HN 1.282 nan 8.310 nan 0.000 0.470 209 T N -1.379 113.202 114.554 0.045 0.000 2.847 209 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 209 T C -0.910 173.792 174.700 0.004 0.000 0.998 209 T CA -0.832 61.285 62.100 0.028 0.000 0.967 209 T CB 1.958 70.849 68.868 0.038 0.000 0.954 209 T HN 0.355 nan 8.240 nan 0.000 0.441 210 K N 2.863 123.251 120.400 -0.020 0.000 2.270 210 K HA 0.716 5.036 4.320 -0.000 0.000 0.255 210 K C -0.757 175.812 176.600 -0.051 0.000 0.936 210 K CA -0.901 55.360 56.287 -0.043 0.000 0.809 210 K CB 1.813 34.287 32.500 -0.044 0.000 1.131 210 K HN 0.711 nan 8.250 nan 0.000 0.427 211 V N -0.174 119.696 119.914 -0.075 0.000 2.876 211 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 211 V C -1.221 174.818 176.094 -0.091 0.000 1.085 211 V CA -0.856 61.400 62.300 -0.073 0.000 0.945 211 V CB 1.991 33.767 31.823 -0.078 0.000 1.017 211 V HN 0.739 nan 8.190 nan 0.000 0.428 212 D N 2.072 122.431 120.400 -0.068 0.000 2.269 212 D HA 0.709 5.349 4.640 -0.000 0.000 0.244 212 D C -0.961 175.308 176.300 -0.051 0.000 0.992 212 D CA -0.338 53.620 54.000 -0.070 0.000 0.894 212 D CB 2.274 43.051 40.800 -0.039 0.000 1.248 212 D HN 0.719 nan 8.370 nan 0.000 0.468 213 K N 1.440 121.811 120.400 -0.050 0.000 2.695 213 K HA 0.156 4.476 4.320 -0.000 0.000 0.255 213 K C -1.069 175.557 176.600 0.043 0.000 1.016 213 K CA -0.556 55.729 56.287 -0.004 0.000 0.928 213 K CB 1.051 33.540 32.500 -0.019 0.000 1.235 213 K HN 0.196 nan 8.250 nan 0.000 0.467 214 K N 4.562 125.011 120.400 0.081 0.000 2.326 214 K HA 0.262 4.582 4.320 -0.000 0.000 0.275 214 K C -0.343 176.374 176.600 0.196 0.000 1.018 214 K CA -0.401 55.969 56.287 0.139 0.000 0.962 214 K CB 0.530 33.103 32.500 0.123 0.000 0.953 214 K HN 0.539 nan 8.250 nan 0.000 0.475 215 I N 6.601 127.345 120.570 0.290 0.000 2.347 215 I HA 0.100 4.270 4.170 -0.000 0.000 0.283 215 I C 0.093 176.571 176.117 0.600 0.000 1.058 215 I CA -0.549 60.966 61.300 0.358 0.000 1.202 215 I CB 0.404 38.583 38.000 0.297 0.000 1.386 215 I HN 0.373 nan 8.210 nan 0.000 0.475 216 V N 5.791 125.967 119.914 0.438 0.000 2.975 216 V HA 0.737 4.857 4.120 -0.000 0.000 0.318 216 V C -2.355 173.932 176.094 0.322 0.000 1.077 216 V CA -2.014 60.470 62.300 0.306 0.000 1.000 216 V CB 1.434 33.302 31.823 0.074 0.000 1.066 216 V HN 0.453 nan 8.190 nan 0.000 0.452 217 P HA 0.215 nan 4.420 nan 0.000 0.269 217 P C -0.600 176.758 177.300 0.096 0.000 1.215 217 P CA -0.221 62.941 63.100 0.103 0.000 0.780 217 P CB 0.493 32.077 31.700 -0.193 0.000 0.898 218 R N 1.578 122.153 120.500 0.125 0.000 2.537 218 R HA 0.067 4.407 4.340 -0.000 0.000 0.280 218 R C 0.708 177.033 176.300 0.041 0.000 1.058 218 R CA -0.019 56.130 56.100 0.081 0.000 1.057 218 R CB -0.177 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