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 3iod_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQF XXXXXLDAYP RTPDDDLAQL RAEGVEIAFT DATA SEQUENCE PTTAAMYPDG LRTTVQPGPL AAELEGGPRP THFAGVLTVV LKLLQIVRPD DATA SEQUENCE RVFFGEKDYQ QLVLIRQLVA DFNLDVAVVG VPTVREADGL AMSSRNRYLD DATA SEQUENCE PAQRAAAVAL SAALTAAAHA ATAGAQAALD AARAVLDAAP GVAVDYLELR DATA SEQUENCE DIGLGXXXXN GSGRLLVAAR LGTTRLLDNI AIEIG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.345 177.300 0.074 0.000 1.155 4 P CA 0.000 63.133 63.100 0.056 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 A N 1.718 124.598 122.820 0.100 0.000 2.407 5 A HA 0.619 4.907 4.320 -0.053 0.000 0.248 5 A C -0.830 176.770 177.584 0.027 0.000 1.082 5 A CA -0.169 51.864 52.037 -0.007 0.000 0.785 5 A CB 0.191 19.136 19.000 -0.091 0.000 1.020 5 A HN 0.525 nan 8.150 nan 0.000 0.489 6 F N 3.137 122.934 119.950 -0.255 0.000 2.536 6 F HA 0.443 4.939 4.527 -0.052 0.000 0.322 6 F C -0.633 174.970 175.800 -0.328 0.000 1.144 6 F CA -0.588 57.297 58.000 -0.192 0.000 0.924 6 F CB 1.399 40.390 39.000 -0.016 0.000 1.181 6 F HN 0.619 nan 8.300 nan 0.000 0.438 7 H N 6.817 125.477 119.070 -0.684 0.000 2.623 7 H HA 0.316 4.840 4.556 -0.052 0.000 0.299 7 H C -2.512 172.288 175.328 -0.880 0.000 1.052 7 H CA -2.051 53.653 56.048 -0.574 0.000 1.231 7 H CB 0.796 30.379 29.762 -0.299 0.000 1.389 7 H HN 0.382 nan 8.280 nan 0.000 0.469 8 P HA 0.014 nan 4.420 nan 0.000 0.269 8 P C 1.085 178.296 177.300 -0.148 0.000 1.215 8 P CA 0.423 63.337 63.100 -0.309 0.000 0.780 8 P CB 0.772 32.493 31.700 0.035 0.000 0.898 9 G N 0.365 109.129 108.800 -0.060 0.000 2.175 9 G HA2 -0.254 3.674 3.960 -0.053 0.000 0.265 9 G HA3 -0.254 3.674 3.960 -0.053 0.000 0.265 9 G C -0.063 174.804 174.900 -0.054 0.000 0.979 9 G CA 0.337 45.417 45.100 -0.032 0.000 0.663 9 G HN 0.634 nan 8.290 nan 0.000 0.533 10 E N -1.434 118.708 120.200 -0.097 0.000 2.392 10 E HA 0.622 4.940 4.350 -0.053 0.000 0.269 10 E C -0.785 175.773 176.600 -0.071 0.000 0.924 10 E CA -1.270 55.082 56.400 -0.081 0.000 0.784 10 E CB 1.831 31.476 29.700 -0.092 0.000 1.292 10 E HN 0.118 nan 8.360 nan 0.000 0.447 11 L N 2.409 123.604 121.223 -0.046 0.000 2.313 11 L HA 0.238 4.546 4.340 -0.053 0.000 0.282 11 L C -0.923 175.910 176.870 -0.062 0.000 1.092 11 L CA 0.101 54.923 54.840 -0.030 0.000 0.831 11 L CB 0.103 42.150 42.059 -0.021 0.000 1.159 11 L HN 0.368 nan 8.230 nan 0.000 0.442 12 N N 4.667 123.325 118.700 -0.071 0.000 2.417 12 N HA 0.363 5.072 4.740 -0.053 0.000 0.274 12 N C -1.316 173.971 175.510 -0.372 0.000 0.987 12 N CA -0.444 52.474 53.050 -0.221 0.000 0.912 12 N CB 2.281 40.690 38.487 -0.130 0.000 1.177 12 N HN 0.322 nan 8.380 nan 0.000 0.490 13 V N 3.520 123.175 119.914 -0.431 0.000 2.370 13 V HA 0.393 4.481 4.120 -0.053 0.000 0.283 13 V C -0.962 174.880 176.094 -0.420 0.000 1.023 13 V CA -0.599 61.527 62.300 -0.291 0.000 0.857 13 V CB 0.124 31.884 31.823 -0.105 0.000 0.985 13 V HN 0.477 nan 8.190 nan 0.000 0.443 14 Y N 1.924 122.319 120.300 0.159 0.000 2.393 14 Y HA 0.462 4.980 4.550 -0.054 0.000 0.341 14 Y C 1.181 177.230 175.900 0.248 0.000 0.988 14 Y CA -0.647 57.557 58.100 0.174 0.000 1.078 14 Y CB 2.344 40.894 38.460 0.150 0.000 1.203 14 Y HN 0.521 nan 8.280 nan 0.000 0.453 15 S N 0.984 116.878 115.700 0.323 0.000 2.502 15 S HA 0.232 4.671 4.470 -0.053 0.000 0.228 15 S C 0.757 175.529 174.600 0.287 0.000 1.061 15 S CA 0.153 58.486 58.200 0.223 0.000 0.935 15 S CB 0.176 63.444 63.200 0.113 0.000 0.809 15 S HN 0.695 nan 8.310 nan 0.000 0.510 16 A N 2.756 125.733 122.820 0.261 0.000 2.409 16 A HA 0.439 4.727 4.320 -0.053 0.000 0.267 16 A C -1.602 176.107 177.584 0.209 0.000 1.127 16 A CA -1.280 50.868 52.037 0.185 0.000 0.795 16 A CB 0.066 19.128 19.000 0.104 0.000 1.061 16 A HN 0.099 nan 8.150 nan 0.000 0.502 17 P HA -0.177 nan 4.420 nan 0.000 0.216 17 P C 1.775 178.994 177.300 -0.135 0.000 1.153 17 P CA 2.029 65.156 63.100 0.045 0.000 0.858 17 P CB 0.163 31.907 31.700 0.073 0.000 0.789 18 G N -0.370 108.386 108.800 -0.074 0.000 2.442 18 G HA2 -0.269 3.659 3.960 -0.053 0.000 0.219 18 G HA3 -0.269 3.659 3.960 -0.053 0.000 0.219 18 G C 1.238 176.043 174.900 -0.159 0.000 1.141 18 G CA 1.058 46.095 45.100 -0.105 0.000 0.763 18 G HN 0.188 nan 8.290 nan 0.000 0.554 19 D N -0.169 120.143 120.400 -0.146 0.000 2.084 19 D HA -0.092 4.516 4.640 -0.053 0.000 0.194 19 D C 2.585 178.583 176.300 -0.503 0.000 0.990 19 D CA 0.865 54.716 54.000 -0.247 0.000 0.826 19 D CB -0.722 40.013 40.800 -0.108 0.000 0.971 19 D HN 0.119 nan 8.370 nan 0.000 0.453 20 V N 0.599 120.204 119.914 -0.515 0.000 2.515 20 V HA -0.165 3.923 4.120 -0.053 0.000 0.250 20 V C 2.098 177.895 176.094 -0.495 0.000 1.058 20 V CA 1.910 63.829 62.300 -0.634 0.000 1.064 20 V CB -0.392 31.002 31.823 -0.716 0.000 0.675 20 V HN 0.187 nan 8.190 nan 0.000 0.461 21 A N -0.499 122.077 122.820 -0.406 0.000 1.898 21 A HA -0.199 4.090 4.320 -0.053 0.000 0.216 21 A C 1.959 179.391 177.584 -0.252 0.000 1.181 21 A CA 1.893 53.753 52.037 -0.295 0.000 0.620 21 A CB -0.669 18.195 19.000 -0.227 0.000 0.819 21 A HN 0.577 nan 8.150 nan 0.000 0.442 22 D N -0.279 119.969 120.400 -0.253 0.000 2.097 22 D HA -0.102 4.506 4.640 -0.053 0.000 0.195 22 D C 2.076 178.231 176.300 -0.242 0.000 0.989 22 D CA 1.455 55.328 54.000 -0.212 0.000 0.827 22 D CB -0.451 40.239 40.800 -0.183 0.000 0.966 22 D HN 0.187 nan 8.370 nan 0.000 0.456 23 V N 0.461 120.171 119.914 -0.341 0.000 2.358 23 V HA -0.203 3.885 4.120 -0.053 0.000 0.246 23 V C 2.560 178.448 176.094 -0.343 0.000 1.047 23 V CA 1.800 63.881 62.300 -0.365 0.000 1.035 23 V CB -0.507 31.010 31.823 -0.510 0.000 0.658 23 V HN 0.192 nan 8.190 nan 0.000 0.452 24 S N -0.412 115.099 115.700 -0.316 0.000 2.368 24 S HA -0.257 4.182 4.470 -0.053 0.000 0.225 24 S C 2.240 176.721 174.600 -0.198 0.000 1.030 24 S CA 1.953 60.003 58.200 -0.250 0.000 0.999 24 S CB -0.321 62.747 63.200 -0.219 0.000 0.844 24 S HN 0.550 nan 8.310 nan 0.000 0.459 25 R N 0.438 120.829 120.500 -0.181 0.000 2.073 25 R HA -0.048 4.261 4.340 -0.053 0.000 0.234 25 R C 2.416 178.639 176.300 -0.129 0.000 1.134 25 R CA 1.426 57.444 56.100 -0.136 0.000 0.952 25 R CB -0.744 29.482 30.300 -0.124 0.000 0.850 25 R HN 0.459 nan 8.270 nan 0.000 0.433 26 A N 1.203 123.934 122.820 -0.149 0.000 1.883 26 A HA -0.157 4.131 4.320 -0.053 0.000 0.217 26 A C 2.237 179.739 177.584 -0.138 0.000 1.186 26 A CA 1.342 53.301 52.037 -0.130 0.000 0.624 26 A CB -0.636 18.284 19.000 -0.135 0.000 0.822 26 A HN 0.368 nan 8.150 nan 0.000 0.444 27 L N -1.376 119.727 121.223 -0.200 0.000 2.083 27 L HA -0.162 4.147 4.340 -0.053 0.000 0.209 27 L C 2.825 179.620 176.870 -0.126 0.000 1.083 27 L CA 1.619 56.337 54.840 -0.203 0.000 0.752 27 L CB -0.370 41.497 42.059 -0.321 0.000 0.899 27 L HN 0.439 nan 8.230 nan 0.000 0.433 28 R N 0.228 120.659 120.500 -0.114 0.000 2.075 28 R HA -0.132 4.176 4.340 -0.053 0.000 0.232 28 R C 2.331 178.595 176.300 -0.060 0.000 1.126 28 R CA 1.132 57.185 56.100 -0.077 0.000 0.963 28 R CB -0.140 30.116 30.300 -0.073 0.000 0.858 28 R HN 0.290 nan 8.270 nan 0.000 0.435 29 L N 0.187 121.371 121.223 -0.065 0.000 2.131 29 L HA -0.137 4.171 4.340 -0.053 0.000 0.210 29 L C 2.198 179.044 176.870 -0.039 0.000 1.092 29 L CA 1.742 56.553 54.840 -0.049 0.000 0.759 29 L CB -0.364 41.664 42.059 -0.051 0.000 0.903 29 L HN 0.389 nan 8.230 nan 0.000 0.435 30 T N -3.648 110.880 114.554 -0.043 0.000 3.169 30 T HA 0.236 4.554 4.350 -0.053 0.000 0.250 30 T C 1.334 176.022 174.700 -0.021 0.000 1.111 30 T CA 0.445 62.528 62.100 -0.028 0.000 1.010 30 T CB 0.342 69.196 68.868 -0.024 0.000 0.984 30 T HN 0.504 nan 8.240 nan 0.000 0.537 31 G N 1.478 110.263 108.800 -0.025 0.000 2.175 31 G HA2 -0.213 3.715 3.960 -0.053 0.000 0.244 31 G HA3 -0.213 3.715 3.960 -0.053 0.000 0.244 31 G C 0.194 175.086 174.900 -0.014 0.000 0.982 31 G CA -0.447 44.643 45.100 -0.016 0.000 0.641 31 G HN 0.600 nan 8.290 nan 0.000 0.527 32 R N 0.649 121.134 120.500 -0.025 0.000 2.543 32 R HA 0.387 4.696 4.340 -0.053 0.000 0.277 32 R C 0.571 176.857 176.300 -0.023 0.000 1.074 32 R CA -0.223 55.864 56.100 -0.022 0.000 1.076 32 R CB 0.400 30.675 30.300 -0.042 0.000 0.993 32 R HN 0.372 nan 8.270 nan 0.000 0.459 33 R N 1.362 121.860 120.500 -0.003 0.000 2.221 33 R HA 0.252 4.560 4.340 -0.053 0.000 0.327 33 R C -0.381 175.926 176.300 0.011 0.000 1.033 33 R CA -0.541 55.562 56.100 0.006 0.000 0.887 33 R CB 1.232 31.548 30.300 0.026 0.000 1.057 33 R HN 0.237 nan 8.270 nan 0.000 0.455 34 V N 5.607 125.522 119.914 0.002 0.000 2.432 34 V HA 0.192 4.280 4.120 -0.053 0.000 0.271 34 V C 0.311 176.439 176.094 0.056 0.000 1.046 34 V CA -0.084 62.217 62.300 0.002 0.000 0.945 34 V CB 1.194 32.996 31.823 -0.036 0.000 0.992 34 V HN 0.626 nan 8.190 nan 0.000 0.471 35 M N 6.054 125.702 119.600 0.081 0.000 2.268 35 M HA 0.509 4.957 4.480 -0.053 0.000 0.344 35 M C -0.820 175.564 176.300 0.140 0.000 1.106 35 M CA -0.815 54.591 55.300 0.177 0.000 1.010 35 M CB 1.398 34.088 32.600 0.151 0.000 1.649 35 M HN 0.489 nan 8.290 nan 0.000 0.443 36 L N 4.255 125.599 121.223 0.201 0.000 2.313 36 L HA 0.640 4.949 4.340 -0.053 0.000 0.283 36 L C -1.128 175.828 176.870 0.142 0.000 1.013 36 L CA -0.389 54.530 54.840 0.131 0.000 0.816 36 L CB 1.574 43.687 42.059 0.091 0.000 1.236 36 L HN 0.465 nan 8.230 nan 0.000 0.419 37 V N 6.823 126.770 119.914 0.056 0.000 2.266 37 V HA 0.415 4.504 4.120 -0.053 0.000 0.271 37 V C -2.268 173.805 176.094 -0.035 0.000 1.032 37 V CA -1.370 60.923 62.300 -0.011 0.000 0.806 37 V CB 1.009 32.815 31.823 -0.028 0.000 1.052 37 V HN 0.705 nan 8.190 nan 0.000 0.449 38 P HA 0.372 nan 4.420 nan 0.000 0.282 38 P C -0.091 177.227 177.300 0.031 0.000 1.262 38 P CA 0.213 63.304 63.100 -0.014 0.000 0.773 38 P CB 0.925 32.627 31.700 0.004 0.000 0.879 39 T N -0.415 114.187 114.554 0.079 0.000 2.883 39 T HA 0.518 4.837 4.350 -0.053 0.000 0.296 39 T C 0.392 175.145 174.700 0.089 0.000 1.117 39 T CA -0.868 61.281 62.100 0.083 0.000 1.006 39 T CB 1.096 69.938 68.868 -0.043 0.000 1.191 39 T HN 0.141 nan 8.240 nan 0.000 0.508 40 M N 1.606 121.263 119.600 0.095 0.000 2.549 40 M HA 0.340 4.788 4.480 -0.053 0.000 0.273 40 M C 1.234 177.599 176.300 0.109 0.000 1.213 40 M CA 0.118 55.465 55.300 0.079 0.000 0.976 40 M CB -0.465 32.141 32.600 0.010 0.000 1.457 40 M HN 1.223 nan 8.290 nan 0.000 0.485 41 G N 1.373 110.169 108.800 -0.008 0.000 2.645 41 G HA2 -0.110 3.818 3.960 -0.053 0.000 0.239 41 G HA3 -0.110 3.818 3.960 -0.053 0.000 0.239 41 G C 0.211 175.063 174.900 -0.081 0.000 1.331 41 G CA -0.096 44.970 45.100 -0.056 0.000 0.890 41 G HN 1.145 nan 8.290 nan 0.000 0.572 42 A N -2.153 120.638 122.820 -0.049 0.000 2.667 42 A HA -0.033 4.255 4.320 -0.053 0.000 0.298 42 A C 0.665 178.188 177.584 -0.102 0.000 1.483 42 A CA 1.635 53.653 52.037 -0.032 0.000 0.738 42 A CB -2.015 16.994 19.000 0.014 0.000 1.067 42 A HN 1.830 nan 8.150 nan 0.000 0.451 43 L N 1.155 122.266 121.223 -0.188 0.000 2.416 43 L HA 0.565 4.874 4.340 -0.053 0.000 0.272 43 L C 0.947 177.848 176.870 0.051 0.000 1.161 43 L CA -0.010 54.667 54.840 -0.270 0.000 0.845 43 L CB 0.413 42.350 42.059 -0.204 0.000 1.119 43 L HN 0.835 nan 8.230 nan 0.000 0.464 44 H N -0.680 118.626 119.070 0.393 0.000 3.024 44 H HA 0.305 4.829 4.556 -0.053 0.000 0.305 44 H C 0.373 175.794 175.328 0.155 0.000 1.506 44 H CA -0.977 55.190 56.048 0.198 0.000 1.324 44 H CB 0.478 30.320 29.762 0.133 0.000 1.925 44 H HN 0.391 nan 8.280 nan 0.000 0.661 45 E N -0.015 120.381 120.200 0.328 0.000 2.209 45 E HA -0.070 4.248 4.350 -0.053 0.000 0.196 45 E C 2.126 178.843 176.600 0.194 0.000 0.993 45 E CA 1.807 58.322 56.400 0.191 0.000 0.819 45 E CB -0.792 28.976 29.700 0.113 0.000 0.745 45 E HN 0.793 nan 8.360 nan 0.000 0.477 46 G N -0.814 108.204 108.800 0.363 0.000 2.421 46 G HA2 -0.298 3.631 3.960 -0.053 0.000 0.216 46 G HA3 -0.298 3.631 3.960 -0.053 0.000 0.216 46 G C 1.092 175.968 174.900 -0.039 0.000 1.171 46 G CA 1.197 46.391 45.100 0.156 0.000 0.775 46 G HN 0.413 nan 8.290 nan 0.000 0.543 47 H N 0.283 119.328 119.070 -0.042 0.000 2.353 47 H HA 0.075 4.599 4.556 -0.053 0.000 0.300 47 H C 2.585 177.893 175.328 -0.033 0.000 1.090 47 H CA 1.119 57.118 56.048 -0.081 0.000 1.327 47 H CB -0.171 29.485 29.762 -0.177 0.000 1.383 47 H HN 0.236 nan 8.280 nan 0.000 0.508 48 L N 0.071 121.357 121.223 0.105 0.000 2.191 48 L HA -0.131 4.177 4.340 -0.053 0.000 0.212 48 L C 2.699 179.585 176.870 0.026 0.000 1.103 48 L CA 0.701 55.574 54.840 0.054 0.000 0.769 48 L CB -0.564 41.528 42.059 0.056 0.000 0.908 48 L HN 0.368 nan 8.230 nan 0.000 0.438 49 A N 0.501 123.344 122.820 0.038 0.000 1.933 49 A HA -0.136 4.153 4.320 -0.053 0.000 0.218 49 A C 2.277 179.864 177.584 0.005 0.000 1.175 49 A CA 1.235 53.288 52.037 0.028 0.000 0.628 49 A CB -0.511 18.517 19.000 0.048 0.000 0.814 49 A HN 0.348 nan 8.150 nan 0.000 0.444 50 L N -0.641 120.587 121.223 0.009 0.000 1.994 50 L HA -0.166 4.143 4.340 -0.053 0.000 0.208 50 L C 2.544 179.292 176.870 -0.203 0.000 1.071 50 L CA 1.297 56.119 54.840 -0.030 0.000 0.745 50 L CB -0.902 41.174 42.059 0.029 0.000 0.892 50 L HN 0.234 nan 8.230 nan 0.000 0.431 51 V N 0.129 119.966 119.914 -0.129 0.000 2.287 51 V HA -0.314 3.775 4.120 -0.053 0.000 0.248 51 V C 2.649 178.633 176.094 -0.183 0.000 1.053 51 V CA 1.924 64.128 62.300 -0.160 0.000 1.027 51 V CB -0.674 31.109 31.823 -0.066 0.000 0.646 51 V HN 0.423 nan 8.190 nan 0.000 0.447 52 R N -0.058 120.374 120.500 -0.114 0.000 2.092 52 R HA -0.044 4.265 4.340 -0.053 0.000 0.231 52 R C 2.419 178.652 176.300 -0.112 0.000 1.119 52 R CA 1.309 57.358 56.100 -0.085 0.000 0.970 52 R CB -0.577 29.703 30.300 -0.033 0.000 0.864 52 R HN 0.541 nan 8.270 nan 0.000 0.440 53 A N 1.295 124.028 122.820 -0.145 0.000 1.902 53 A HA -0.116 4.173 4.320 -0.053 0.000 0.217 53 A C 2.369 179.757 177.584 -0.326 0.000 1.181 53 A CA 1.667 53.630 52.037 -0.124 0.000 0.623 53 A CB -0.682 18.327 19.000 0.016 0.000 0.818 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 A N -0.352 121.981 122.820 -0.810 0.000 1.877 54 A HA -0.174 4.114 4.320 -0.053 0.000 0.216 54 A C 2.143 179.564 177.584 -0.272 0.000 1.186 54 A CA 1.819 53.335 52.037 -0.869 0.000 0.620 54 A CB -0.467 18.011 19.000 -0.870 0.000 0.822 54 A HN 0.481 nan 8.150 nan 0.000 0.443 55 K N -0.392 119.890 120.400 -0.197 0.000 2.103 55 K HA -0.190 4.098 4.320 -0.053 0.000 0.207 55 K C 2.168 178.746 176.600 -0.037 0.000 1.048 55 K CA 1.627 57.864 56.287 -0.083 0.000 0.930 55 K CB -0.194 32.268 32.500 -0.063 0.000 0.716 55 K HN 0.718 nan 8.250 nan 0.000 0.444 56 R N 0.525 121.005 120.500 -0.032 0.000 2.316 56 R HA 0.024 4.332 4.340 -0.053 0.000 0.202 56 R C 0.205 176.523 176.300 0.030 0.000 1.029 56 R CA 0.219 56.323 56.100 0.006 0.000 1.018 56 R CB -0.255 30.053 30.300 0.014 0.000 0.888 56 R HN -0.172 nan 8.270 nan 0.000 0.471 57 V N 4.058 123.998 119.914 0.043 0.000 2.446 57 V HA 0.143 4.231 4.120 -0.053 0.000 0.276 57 V C -2.041 174.080 176.094 0.045 0.000 1.030 57 V CA -1.664 60.677 62.300 0.069 0.000 1.033 57 V CB 0.771 32.665 31.823 0.118 0.000 0.993 57 V HN 0.168 nan 8.190 nan 0.000 0.477 58 P HA 0.232 nan 4.420 nan 0.000 0.268 58 P C 0.972 178.289 177.300 0.030 0.000 1.204 58 P CA 1.060 64.179 63.100 0.031 0.000 0.768 58 P CB 0.686 32.402 31.700 0.027 0.000 0.842 59 G N 1.807 110.623 108.800 0.027 0.000 2.162 59 G HA2 -0.253 3.676 3.960 -0.053 0.000 0.260 59 G HA3 -0.253 3.676 3.960 -0.053 0.000 0.260 59 G C 0.332 175.249 174.900 0.027 0.000 0.976 59 G CA 0.291 45.406 45.100 0.026 0.000 0.655 59 G HN 0.804 nan 8.290 nan 0.000 0.533 60 S N -1.059 114.659 115.700 0.030 0.000 2.572 60 S HA 0.570 5.008 4.470 -0.053 0.000 0.279 60 S C 0.281 174.899 174.600 0.030 0.000 1.341 60 S CA 0.056 58.274 58.200 0.031 0.000 1.043 60 S CB 2.438 65.655 63.200 0.029 0.000 0.887 60 S HN 1.582 nan 8.310 nan 0.000 0.516 61 V N 3.519 123.446 119.914 0.022 0.000 2.495 61 V HA 0.566 4.655 4.120 -0.053 0.000 0.298 61 V C -0.732 175.378 176.094 0.028 0.000 1.031 61 V CA -0.749 61.571 62.300 0.033 0.000 0.871 61 V CB 1.718 33.534 31.823 -0.011 0.000 0.988 61 V HN 0.891 nan 8.190 nan 0.000 0.432 62 V N 7.443 127.382 119.914 0.041 0.000 2.370 62 V HA 0.417 4.505 4.120 -0.053 0.000 0.279 62 V C -0.079 176.047 176.094 0.053 0.000 1.029 62 V CA -0.435 61.877 62.300 0.020 0.000 0.870 62 V CB 1.558 33.368 31.823 -0.022 0.000 0.984 62 V HN 0.656 nan 8.190 nan 0.000 0.451 63 V N 6.209 126.155 119.914 0.052 0.000 2.370 63 V HA 0.406 4.495 4.120 -0.053 0.000 0.279 63 V C -0.056 176.089 176.094 0.085 0.000 1.029 63 V CA -0.501 61.850 62.300 0.085 0.000 0.870 63 V CB 1.762 33.625 31.823 0.067 0.000 0.984 63 V HN 0.600 nan 8.190 nan 0.000 0.451 64 V N 4.854 124.828 119.914 0.100 0.000 2.384 64 V HA 0.450 4.539 4.120 -0.053 0.000 0.287 64 V C 0.377 176.550 176.094 0.133 0.000 1.020 64 V CA -0.383 61.965 62.300 0.082 0.000 0.850 64 V CB 1.955 33.803 31.823 0.040 0.000 0.987 64 V HN 0.993 nan 8.190 nan 0.000 0.436 65 S N 5.945 121.730 115.700 0.143 0.000 2.585 65 S HA 0.791 5.230 4.470 -0.053 0.000 0.277 65 S C -0.672 173.978 174.600 0.082 0.000 1.241 65 S CA -0.603 57.693 58.200 0.160 0.000 1.041 65 S CB 1.290 64.629 63.200 0.233 0.000 0.987 65 S HN 0.510 nan 8.310 nan 0.000 0.512 66 I N 2.986 123.584 120.570 0.046 0.000 2.468 66 I HA 0.531 4.669 4.170 -0.053 0.000 0.284 66 I C -1.403 174.784 176.117 0.117 0.000 1.038 66 I CA -0.413 60.919 61.300 0.054 0.000 1.083 66 I CB 1.436 39.449 38.000 0.021 0.000 1.223 66 I HN 0.732 nan 8.210 nan 0.000 0.443 67 F N 6.851 126.771 119.950 -0.050 0.000 2.651 67 F HA 0.439 4.933 4.527 -0.054 0.000 0.329 67 F C -1.441 174.362 175.800 0.005 0.000 1.186 67 F CA -0.668 57.302 58.000 -0.049 0.000 1.046 67 F CB 1.368 40.316 39.000 -0.088 0.000 1.296 67 F HN -0.015 nan 8.300 nan 0.000 0.497 68 V N 5.424 124.999 119.914 -0.564 0.000 2.353 68 V HA 0.189 4.278 4.120 -0.053 0.000 0.264 68 V C -0.102 175.534 176.094 -0.764 0.000 1.049 68 V CA -0.564 61.453 62.300 -0.473 0.000 0.896 68 V CB 0.700 32.320 31.823 -0.337 0.000 1.025 68 V HN 0.656 nan 8.190 nan 0.000 0.475 69 N N 7.830 126.273 118.700 -0.428 0.000 2.402 69 N HA 0.258 4.967 4.740 -0.053 0.000 0.252 69 N C -1.625 173.901 175.510 0.027 0.000 1.118 69 N CA -1.837 51.053 53.050 -0.266 0.000 0.945 69 N CB 1.615 40.182 38.487 0.134 0.000 1.147 69 N HN 0.215 nan 8.380 nan 0.000 0.495 70 P HA -0.116 nan 4.420 nan 0.000 0.222 70 P C 1.270 178.598 177.300 0.045 0.000 1.147 70 P CA 0.939 64.024 63.100 -0.026 0.000 0.790 70 P CB 0.118 31.737 31.700 -0.135 0.000 0.780 71 M N 0.038 119.617 119.600 -0.034 0.000 2.492 71 M HA -0.118 4.330 4.480 -0.053 0.000 0.262 71 M C 1.652 177.946 176.300 -0.011 0.000 1.090 71 M CA 1.430 56.694 55.300 -0.061 0.000 1.110 71 M CB -0.212 32.323 32.600 -0.109 0.000 1.407 71 M HN -0.043 nan 8.290 nan 0.000 0.470 72 Q N -0.785 119.005 119.800 -0.016 0.000 2.360 72 Q HA 0.132 4.441 4.340 -0.053 0.000 0.202 72 Q C -0.272 175.632 176.000 -0.160 0.000 0.915 72 Q CA -0.135 55.559 55.803 -0.181 0.000 0.943 72 Q CB 0.027 28.540 28.738 -0.375 0.000 1.064 72 Q HN 0.325 nan 8.270 nan 0.000 0.511 80 D N 0.934 121.219 120.400 -0.192 0.000 2.219 80 D HA 0.085 4.694 4.640 -0.053 0.000 0.205 80 D C 1.841 178.106 176.300 -0.058 0.000 0.970 80 D CA 1.308 55.242 54.000 -0.110 0.000 0.851 80 D CB 0.240 40.995 40.800 -0.075 0.000 0.943 80 D HN 0.508 nan 8.370 nan 0.000 0.488 81 A N -0.164 122.629 122.820 -0.045 0.000 2.123 81 A HA -0.089 4.199 4.320 -0.053 0.000 0.214 81 A C 0.748 178.367 177.584 0.058 0.000 1.152 81 A CA -0.097 51.928 52.037 -0.021 0.000 0.728 81 A CB -0.486 18.471 19.000 -0.071 0.000 0.814 81 A HN 0.173 nan 8.150 nan 0.000 0.464 82 Y N 2.311 122.591 120.300 -0.033 0.000 2.526 82 Y HA 0.238 4.756 4.550 -0.053 0.000 0.330 82 Y C -1.898 174.054 175.900 0.086 0.000 1.156 82 Y CA -2.231 55.908 58.100 0.065 0.000 1.419 82 Y CB 0.464 38.922 38.460 -0.003 0.000 1.250 82 Y HN 0.166 nan 8.280 nan 0.000 0.540 83 P HA 0.066 nan 4.420 nan 0.000 0.263 83 P C -1.271 176.048 177.300 0.031 0.000 1.195 83 P CA 0.361 63.407 63.100 -0.091 0.000 0.762 83 P CB 0.427 31.996 31.700 -0.218 0.000 0.799 84 R N 1.925 122.453 120.500 0.046 0.000 2.435 84 R HA 0.475 4.783 4.340 -0.053 0.000 0.308 84 R C -0.215 176.098 176.300 0.022 0.000 0.975 84 R CA -0.439 55.695 56.100 0.056 0.000 0.867 84 R CB 1.405 31.737 30.300 0.052 0.000 1.171 84 R HN 0.428 nan 8.270 nan 0.000 0.470 85 T N -0.418 114.145 114.554 0.015 0.000 3.418 85 T HA 0.242 4.561 4.350 -0.053 0.000 0.315 85 T C -2.351 172.349 174.700 -0.000 0.000 1.447 85 T CA -1.636 60.465 62.100 0.003 0.000 1.641 85 T CB 1.251 70.115 68.868 -0.006 0.000 0.904 85 T HN 0.172 nan 8.240 nan 0.000 0.640 86 P HA -0.042 nan 4.420 nan 0.000 0.217 86 P C 1.302 178.601 177.300 -0.003 0.000 1.150 86 P CA 0.852 63.953 63.100 0.001 0.000 0.832 86 P CB 0.224 31.927 31.700 0.006 0.000 0.787 87 D N 0.108 120.507 120.400 -0.003 0.000 2.108 87 D HA -0.183 4.425 4.640 -0.053 0.000 0.190 87 D C 1.452 177.748 176.300 -0.006 0.000 0.995 87 D CA 1.427 55.425 54.000 -0.004 0.000 0.834 87 D CB -0.788 40.010 40.800 -0.004 0.000 0.967 87 D HN 0.151 nan 8.370 nan 0.000 0.446 88 D N 0.913 121.310 120.400 -0.006 0.000 2.123 88 D HA -0.136 4.473 4.640 -0.053 0.000 0.196 88 D C 1.612 177.906 176.300 -0.010 0.000 0.992 88 D CA 0.876 54.872 54.000 -0.006 0.000 0.833 88 D CB -0.418 40.379 40.800 -0.005 0.000 0.954 88 D HN 0.220 nan 8.370 nan 0.000 0.455 89 D N 0.354 120.745 120.400 -0.015 0.000 2.092 89 D HA -0.103 4.506 4.640 -0.053 0.000 0.193 89 D C 2.378 178.667 176.300 -0.018 0.000 0.994 89 D CA 0.523 54.508 54.000 -0.026 0.000 0.828 89 D CB -0.417 40.361 40.800 -0.036 0.000 0.963 89 D HN 0.243 nan 8.370 nan 0.000 0.450 90 L N 0.617 121.833 121.223 -0.012 0.000 2.141 90 L HA -0.102 4.207 4.340 -0.053 0.000 0.209 90 L C 2.536 179.400 176.870 -0.009 0.000 1.094 90 L CA 0.831 55.665 54.840 -0.009 0.000 0.763 90 L CB -0.430 41.623 42.059 -0.009 0.000 0.908 90 L HN -0.031 nan 8.230 nan 0.000 0.437 91 A N -0.173 122.642 122.820 -0.009 0.000 1.877 91 A HA -0.241 4.048 4.320 -0.053 0.000 0.216 91 A C 2.264 179.845 177.584 -0.005 0.000 1.186 91 A CA 1.503 53.535 52.037 -0.008 0.000 0.620 91 A CB -0.444 18.552 19.000 -0.006 0.000 0.822 91 A HN 0.459 nan 8.150 nan 0.000 0.443 92 Q N -0.377 119.420 119.800 -0.004 0.000 2.050 92 Q HA -0.139 4.170 4.340 -0.053 0.000 0.202 92 Q C 2.187 178.186 176.000 -0.001 0.000 0.980 92 Q CA 1.500 57.304 55.803 0.001 0.000 0.840 92 Q CB -0.412 28.328 28.738 0.002 0.000 0.898 92 Q HN 0.701 nan 8.270 nan 0.000 0.424 93 L N 0.150 121.370 121.223 -0.004 0.000 2.042 93 L HA -0.210 4.098 4.340 -0.053 0.000 0.210 93 L C 2.655 179.525 176.870 -0.000 0.000 1.076 93 L CA 1.239 56.078 54.840 -0.001 0.000 0.749 93 L CB -0.500 41.560 42.059 0.002 0.000 0.893 93 L HN 0.194 nan 8.230 nan 0.000 0.432 94 R N -0.023 120.475 120.500 -0.004 0.000 2.083 94 R HA -0.194 4.115 4.340 -0.053 0.000 0.237 94 R C 2.429 178.725 176.300 -0.006 0.000 1.137 94 R CA 1.596 57.692 56.100 -0.007 0.000 0.951 94 R CB -0.446 29.847 30.300 -0.012 0.000 0.851 94 R HN 0.392 nan 8.270 nan 0.000 0.434 95 A N 0.889 123.707 122.820 -0.004 0.000 1.978 95 A HA -0.154 4.135 4.320 -0.053 0.000 0.220 95 A C 1.637 179.221 177.584 -0.001 0.000 1.170 95 A CA 1.385 53.421 52.037 -0.002 0.000 0.636 95 A CB -0.184 18.816 19.000 0.001 0.000 0.810 95 A HN 0.220 nan 8.150 nan 0.000 0.448 96 E N -1.226 118.974 120.200 -0.000 0.000 2.489 96 E HA 0.154 4.473 4.350 -0.053 0.000 0.193 96 E C 1.235 177.834 176.600 -0.002 0.000 1.057 96 E CA 0.641 57.040 56.400 -0.002 0.000 0.866 96 E CB -0.288 29.410 29.700 -0.004 0.000 0.916 96 E HN 0.789 nan 8.360 nan 0.000 0.500 97 G N 1.407 110.207 108.800 0.001 0.000 2.160 97 G HA2 -0.293 3.635 3.960 -0.053 0.000 0.251 97 G HA3 -0.293 3.635 3.960 -0.053 0.000 0.251 97 G C 0.476 175.385 174.900 0.015 0.000 1.008 97 G CA 0.422 45.525 45.100 0.005 0.000 0.724 97 G HN 0.190 nan 8.290 nan 0.000 0.514 98 V N 0.067 119.990 119.914 0.015 0.000 2.655 98 V HA 0.158 4.246 4.120 -0.053 0.000 0.300 98 V C 1.459 177.587 176.094 0.057 0.000 1.044 98 V CA 1.192 63.510 62.300 0.031 0.000 1.095 98 V CB 1.321 33.158 31.823 0.022 0.000 0.952 98 V HN 0.554 nan 8.190 nan 0.000 0.485 99 E N 3.803 124.068 120.200 0.109 0.000 2.415 99 E HA 0.288 4.607 4.350 -0.053 0.000 0.197 99 E C -0.155 176.592 176.600 0.246 0.000 1.007 99 E CA 0.395 56.900 56.400 0.174 0.000 0.890 99 E CB 0.527 30.413 29.700 0.309 0.000 0.891 99 E HN 0.601 nan 8.360 nan 0.000 0.496 100 I N 0.894 121.591 120.570 0.211 0.000 2.499 100 I HA 0.405 4.543 4.170 -0.053 0.000 0.288 100 I C -0.973 175.245 176.117 0.167 0.000 1.048 100 I CA -0.940 60.502 61.300 0.236 0.000 1.062 100 I CB 2.024 40.205 38.000 0.302 0.000 1.238 100 I HN -0.135 nan 8.210 nan 0.000 0.426 101 A N 6.066 128.970 122.820 0.140 0.000 2.318 101 A HA 0.721 5.009 4.320 -0.053 0.000 0.324 101 A C -1.281 176.464 177.584 0.267 0.000 1.170 101 A CA -0.336 51.790 52.037 0.149 0.000 0.810 101 A CB 0.970 20.012 19.000 0.069 0.000 1.198 101 A HN 0.534 nan 8.150 nan 0.000 0.484 102 F N 3.585 123.592 119.950 0.096 0.000 2.375 102 F HA 0.551 5.045 4.527 -0.055 0.000 0.361 102 F C 0.425 176.275 175.800 0.082 0.000 1.117 102 F CA -0.821 57.244 58.000 0.109 0.000 1.037 102 F CB 1.679 40.729 39.000 0.084 0.000 1.192 102 F HN 0.458 nan 8.300 nan 0.000 0.452 103 T N 5.398 119.872 114.554 -0.132 0.000 3.401 103 T HA 0.433 4.752 4.350 -0.053 0.000 0.341 103 T C -2.936 171.612 174.700 -0.254 0.000 1.674 103 T CA -1.800 60.191 62.100 -0.182 0.000 1.600 103 T CB 0.347 69.204 68.868 -0.018 0.000 0.974 103 T HN 0.346 nan 8.240 nan 0.000 0.672 104 P HA 0.238 nan 4.420 nan 0.000 0.274 104 P C 0.489 177.720 177.300 -0.116 0.000 1.237 104 P CA -0.023 62.815 63.100 -0.438 0.000 0.793 104 P CB 0.814 32.004 31.700 -0.850 0.000 0.977 105 T N -2.097 112.440 114.554 -0.028 0.000 2.849 105 T HA 0.146 4.465 4.350 -0.053 0.000 0.284 105 T C 1.384 176.202 174.700 0.196 0.000 1.004 105 T CA -0.162 61.999 62.100 0.103 0.000 1.021 105 T CB -0.282 68.630 68.868 0.073 0.000 1.013 105 T HN 0.295 nan 8.240 nan 0.000 0.527 106 T N 1.483 116.238 114.554 0.336 0.000 2.746 106 T HA -0.049 4.270 4.350 -0.053 0.000 0.267 106 T C 2.374 177.238 174.700 0.274 0.000 1.039 106 T CA 1.454 63.815 62.100 0.434 0.000 1.142 106 T CB -0.826 68.222 68.868 0.300 0.000 0.866 106 T HN 0.811 nan 8.240 nan 0.000 0.444 107 A N 1.291 124.208 122.820 0.161 0.000 1.933 107 A HA 0.150 4.438 4.320 -0.053 0.000 0.218 107 A C 2.590 180.215 177.584 0.067 0.000 1.175 107 A CA 1.794 53.899 52.037 0.113 0.000 0.628 107 A CB -0.950 18.096 19.000 0.078 0.000 0.814 107 A HN 0.511 nan 8.150 nan 0.000 0.444 108 A N -1.300 121.537 122.820 0.028 0.000 1.968 108 A HA 0.000 4.289 4.320 -0.053 0.000 0.217 108 A C 2.113 179.637 177.584 -0.101 0.000 1.169 108 A CA 1.681 53.705 52.037 -0.022 0.000 0.638 108 A CB -0.344 18.644 19.000 -0.020 0.000 0.812 108 A HN 0.425 nan 8.150 nan 0.000 0.446 109 M N -2.158 117.330 119.600 -0.187 0.000 2.334 109 M HA 0.108 4.557 4.480 -0.053 0.000 0.266 109 M C -0.023 175.943 176.300 -0.557 0.000 1.082 109 M CA 1.092 56.118 55.300 -0.457 0.000 1.141 109 M CB -0.589 31.543 32.600 -0.780 0.000 1.380 109 M HN 0.452 nan 8.290 nan 0.000 0.440 110 Y N 0.145 120.469 120.300 0.040 0.000 2.516 110 Y HA 0.278 4.796 4.550 -0.053 0.000 0.341 110 Y C -1.473 174.453 175.900 0.044 0.000 0.912 110 Y CA -2.067 56.068 58.100 0.058 0.000 1.167 110 Y CB -0.292 38.227 38.460 0.097 0.000 1.195 110 Y HN 0.128 nan 8.280 nan 0.000 0.610 111 P HA -0.099 nan 4.420 nan 0.000 0.223 111 P C 0.241 177.591 177.300 0.084 0.000 1.151 111 P CA 1.466 64.614 63.100 0.079 0.000 0.787 111 P CB 0.610 32.332 31.700 0.037 0.000 0.788 112 D N -0.614 119.846 120.400 0.100 0.000 2.501 112 D HA 0.222 4.830 4.640 -0.053 0.000 0.226 112 D C 1.289 177.653 176.300 0.106 0.000 1.198 112 D CA 0.356 54.407 54.000 0.085 0.000 0.830 112 D CB 0.916 41.754 40.800 0.063 0.000 1.014 112 D HN 0.092 nan 8.370 nan 0.000 0.496 113 G N 1.541 110.428 108.800 0.146 0.000 2.552 113 G HA2 -0.299 3.630 3.960 -0.053 0.000 0.265 113 G HA3 -0.299 3.630 3.960 -0.053 0.000 0.265 113 G C -0.185 174.803 174.900 0.148 0.000 1.234 113 G CA -0.519 44.651 45.100 0.117 0.000 0.944 113 G HN 0.284 nan 8.290 nan 0.000 0.568 114 L N 1.540 122.804 121.223 0.069 0.000 2.270 114 L HA 0.559 4.867 4.340 -0.053 0.000 0.286 114 L C 1.322 178.237 176.870 0.075 0.000 1.059 114 L CA -0.327 54.561 54.840 0.080 0.000 0.839 114 L CB 1.302 43.372 42.059 0.019 0.000 1.221 114 L HN 0.770 nan 8.230 nan 0.000 0.431 115 R N 1.296 121.852 120.500 0.094 0.000 1.889 115 R HA 0.298 4.606 4.340 -0.053 0.000 0.134 115 R C 0.024 176.360 176.300 0.059 0.000 2.065 115 R CA -0.160 55.978 56.100 0.064 0.000 1.705 115 R CB 0.409 30.744 30.300 0.058 0.000 1.387 115 R HN 0.447 nan 8.270 nan 0.000 0.484 116 T N 1.799 116.386 114.554 0.056 0.000 2.851 116 T HA 0.285 4.603 4.350 -0.053 0.000 0.298 116 T C -0.152 174.592 174.700 0.072 0.000 0.977 116 T CA -0.075 62.053 62.100 0.046 0.000 1.126 116 T CB 1.240 70.121 68.868 0.021 0.000 0.916 116 T HN 0.595 nan 8.240 nan 0.000 0.529 117 T N -1.212 113.386 114.554 0.075 0.000 2.841 117 T HA 0.618 4.937 4.350 -0.053 0.000 0.296 117 T C -0.624 174.143 174.700 0.112 0.000 1.166 117 T CA -0.881 61.279 62.100 0.102 0.000 1.007 117 T CB 0.930 69.857 68.868 0.098 0.000 1.253 117 T HN 0.271 nan 8.240 nan 0.000 0.511 118 V N 2.056 122.054 119.914 0.139 0.000 2.432 118 V HA 0.504 4.592 4.120 -0.053 0.000 0.275 118 V C -0.014 176.154 176.094 0.123 0.000 1.043 118 V CA -0.417 61.992 62.300 0.181 0.000 0.925 118 V CB 1.054 32.999 31.823 0.204 0.000 0.985 118 V HN 0.962 nan 8.190 nan 0.000 0.466 119 Q N 7.365 127.240 119.800 0.125 0.000 2.398 119 Q HA 0.454 4.763 4.340 -0.053 0.000 0.251 119 Q C -2.492 173.532 176.000 0.040 0.000 0.999 119 Q CA -1.451 54.398 55.803 0.077 0.000 0.874 119 Q CB 1.220 30.002 28.738 0.074 0.000 1.215 119 Q HN 0.536 nan 8.270 nan 0.000 0.470 120 P HA 0.272 nan 4.420 nan 0.000 0.273 120 P C -0.017 177.257 177.300 -0.043 0.000 1.250 120 P CA -0.368 62.706 63.100 -0.043 0.000 0.793 120 P CB 0.584 32.268 31.700 -0.026 0.000 1.011 121 G N 0.508 109.258 108.800 -0.084 0.000 2.611 121 G HA2 0.198 4.126 3.960 -0.053 0.000 0.273 121 G HA3 0.198 4.126 3.960 -0.053 0.000 0.273 121 G C -1.609 173.259 174.900 -0.053 0.000 1.305 121 G CA -0.790 44.270 45.100 -0.067 0.000 1.010 121 G HN 0.312 nan 8.290 nan 0.000 0.509 122 P HA -0.091 nan 4.420 nan 0.000 0.219 122 P C 1.998 179.274 177.300 -0.040 0.000 1.146 122 P CA 0.141 63.223 63.100 -0.031 0.000 0.808 122 P CB 0.080 31.762 31.700 -0.030 0.000 0.779 123 L N 0.101 121.279 121.223 -0.075 0.000 2.189 123 L HA -0.123 4.186 4.340 -0.053 0.000 0.214 123 L C 2.084 178.899 176.870 -0.091 0.000 1.097 123 L CA 1.864 56.642 54.840 -0.102 0.000 0.764 123 L CB -1.450 40.514 42.059 -0.159 0.000 0.900 123 L HN -0.082 nan 8.230 nan 0.000 0.436 124 A N -0.890 121.895 122.820 -0.059 0.000 2.121 124 A HA 0.107 4.395 4.320 -0.053 0.000 0.218 124 A C 2.265 179.964 177.584 0.192 0.000 1.154 124 A CA 1.166 53.259 52.037 0.094 0.000 0.679 124 A CB -0.817 18.262 19.000 0.131 0.000 0.795 124 A HN 0.542 nan 8.150 nan 0.000 0.458 125 A N -0.707 122.163 122.820 0.083 0.000 2.218 125 A HA 0.249 4.537 4.320 -0.053 0.000 0.209 125 A C 0.703 178.319 177.584 0.054 0.000 1.168 125 A CA 0.124 52.202 52.037 0.069 0.000 0.804 125 A CB 0.027 19.048 19.000 0.034 0.000 0.834 125 A HN 0.586 nan 8.150 nan 0.000 0.482 126 E N -1.265 118.962 120.200 0.044 0.000 2.264 126 E HA 0.619 4.937 4.350 -0.053 0.000 0.260 126 E C 0.155 176.747 176.600 -0.013 0.000 0.961 126 E CA -0.780 55.613 56.400 -0.011 0.000 0.834 126 E CB 1.268 30.937 29.700 -0.052 0.000 1.230 126 E HN 0.169 nan 8.360 nan 0.000 0.412 127 L N -0.165 120.966 121.223 -0.153 0.000 5.531 127 L HA -0.423 3.885 4.340 -0.053 0.000 0.053 127 L C 1.715 178.595 176.870 0.017 0.000 2.831 127 L CA 1.332 55.964 54.840 -0.346 0.000 1.552 127 L CB -1.130 40.697 42.059 -0.387 0.000 2.889 127 L HN 0.620 nan 8.230 nan 0.000 0.964 128 E N 0.551 120.879 120.200 0.214 0.000 2.209 128 E HA -0.124 4.195 4.350 -0.053 0.000 0.196 128 E C 1.851 178.525 176.600 0.123 0.000 0.993 128 E CA 1.499 58.039 56.400 0.233 0.000 0.819 128 E CB -0.373 29.489 29.700 0.270 0.000 0.745 128 E HN 0.739 nan 8.360 nan 0.000 0.477 129 G N 0.256 109.199 108.800 0.237 0.000 2.813 129 G HA2 -0.017 3.911 3.960 -0.053 0.000 0.209 129 G HA3 -0.017 3.911 3.960 -0.053 0.000 0.209 129 G C 1.513 176.468 174.900 0.092 0.000 1.150 129 G CA 0.524 45.732 45.100 0.181 0.000 0.785 129 G HN 0.354 nan 8.290 nan 0.000 0.535 130 G N 2.174 111.017 108.800 0.071 0.000 2.545 130 G HA2 -0.162 3.767 3.960 -0.053 0.000 0.217 130 G HA3 -0.162 3.767 3.960 -0.053 0.000 0.217 130 G C 0.466 175.389 174.900 0.037 0.000 1.218 130 G CA 1.301 46.428 45.100 0.045 0.000 0.787 130 G HN 0.476 nan 8.290 nan 0.000 0.571 131 P HA 0.139 nan 4.420 nan 0.000 0.249 131 P C 0.193 177.495 177.300 0.003 0.000 1.229 131 P CA 0.335 63.445 63.100 0.018 0.000 0.788 131 P CB 0.450 32.160 31.700 0.016 0.000 1.072 132 R N 0.855 121.353 120.500 -0.002 0.000 2.653 132 R HA 0.231 4.539 4.340 -0.053 0.000 0.269 132 R C -2.020 174.290 176.300 0.017 0.000 1.603 132 R CA -1.247 54.841 56.100 -0.019 0.000 1.671 132 R CB 0.943 31.184 30.300 -0.100 0.000 1.300 132 R HN 0.054 nan 8.270 nan 0.000 0.668 133 P HA -0.103 nan 4.420 nan 0.000 0.230 133 P C 0.984 178.317 177.300 0.055 0.000 1.158 133 P CA 1.209 64.339 63.100 0.051 0.000 0.769 133 P CB 0.298 32.021 31.700 0.038 0.000 0.807 134 T N -5.912 108.665 114.554 0.038 0.000 3.069 134 T HA 0.044 4.363 4.350 -0.053 0.000 0.252 134 T C 1.643 176.342 174.700 -0.002 0.000 1.053 134 T CA 0.058 62.175 62.100 0.027 0.000 0.964 134 T CB -0.948 67.931 68.868 0.018 0.000 1.005 134 T HN 0.039 nan 8.240 nan 0.000 0.532 135 H N 1.183 120.171 119.070 -0.138 0.000 2.290 135 H HA -0.004 4.520 4.556 -0.053 0.000 0.298 135 H C 1.235 176.397 175.328 -0.276 0.000 1.087 135 H CA 1.765 57.636 56.048 -0.295 0.000 1.291 135 H CB -0.589 28.861 29.762 -0.519 0.000 1.369 135 H HN 0.402 nan 8.280 nan 0.000 0.492 136 F N 0.085 119.924 119.950 -0.184 0.000 2.456 136 F HA 0.163 4.660 4.527 -0.050 0.000 0.298 136 F C 2.663 178.366 175.800 -0.162 0.000 1.104 136 F CA 0.766 58.618 58.000 -0.247 0.000 1.435 136 F CB -0.778 38.163 39.000 -0.097 0.000 1.078 136 F HN 0.357 nan 8.300 nan 0.000 0.546 137 A N 0.385 123.241 122.820 0.059 0.000 1.902 137 A HA -0.085 4.203 4.320 -0.053 0.000 0.217 137 A C 2.626 180.225 177.584 0.025 0.000 1.181 137 A CA 1.834 53.899 52.037 0.048 0.000 0.623 137 A CB -1.534 17.495 19.000 0.048 0.000 0.818 137 A HN 0.386 nan 8.150 nan 0.000 0.443 138 G N -0.497 108.279 108.800 -0.041 0.000 2.446 138 G HA2 -0.162 3.767 3.960 -0.053 0.000 0.217 138 G HA3 -0.162 3.767 3.960 -0.053 0.000 0.217 138 G C 1.530 176.423 174.900 -0.012 0.000 1.168 138 G CA 1.402 46.482 45.100 -0.034 0.000 0.771 138 G HN 0.338 nan 8.290 nan 0.000 0.551 139 V N 0.947 120.787 119.914 -0.123 0.000 2.307 139 V HA -0.080 4.008 4.120 -0.053 0.000 0.245 139 V C 2.888 179.014 176.094 0.052 0.000 1.045 139 V CA 1.316 63.588 62.300 -0.047 0.000 1.024 139 V CB -0.415 31.357 31.823 -0.084 0.000 0.651 139 V HN 0.314 nan 8.190 nan 0.000 0.449 140 L N -0.394 120.857 121.223 0.046 0.000 2.141 140 L HA -0.133 4.175 4.340 -0.053 0.000 0.209 140 L C 2.604 179.534 176.870 0.101 0.000 1.094 140 L CA 1.757 56.625 54.840 0.047 0.000 0.763 140 L CB -1.087 40.979 42.059 0.012 0.000 0.908 140 L HN 0.386 nan 8.230 nan 0.000 0.437 141 T N -0.454 114.173 114.554 0.122 0.000 2.708 141 T HA -0.182 4.137 4.350 -0.053 0.000 0.266 141 T C 1.922 176.720 174.700 0.164 0.000 1.037 141 T CA 1.366 63.561 62.100 0.157 0.000 1.146 141 T CB -0.213 68.767 68.868 0.187 0.000 0.865 141 T HN 0.114 nan 8.240 nan 0.000 0.435 142 V N 1.116 121.149 119.914 0.199 0.000 2.453 142 V HA -0.100 3.989 4.120 -0.053 0.000 0.247 142 V C 2.449 178.646 176.094 0.171 0.000 1.048 142 V CA 1.339 63.766 62.300 0.210 0.000 1.049 142 V CB -0.343 31.684 31.823 0.339 0.000 0.672 142 V HN 0.328 nan 8.190 nan 0.000 0.457 143 V N -0.074 119.948 119.914 0.179 0.000 2.427 143 V HA -0.190 3.898 4.120 -0.053 0.000 0.248 143 V C 2.413 178.600 176.094 0.156 0.000 1.051 143 V CA 2.007 64.428 62.300 0.201 0.000 1.048 143 V CB -0.572 31.382 31.823 0.218 0.000 0.666 143 V HN 0.586 nan 8.190 nan 0.000 0.456 144 L N 0.387 121.691 121.223 0.134 0.000 2.012 144 L HA -0.201 4.107 4.340 -0.053 0.000 0.210 144 L C 2.386 179.308 176.870 0.087 0.000 1.073 144 L CA 2.051 56.967 54.840 0.127 0.000 0.748 144 L CB -0.717 41.440 42.059 0.163 0.000 0.891 144 L HN 0.217 nan 8.230 nan 0.000 0.431 145 K N -0.734 119.706 120.400 0.066 0.000 2.032 145 K HA -0.159 4.130 4.320 -0.053 0.000 0.209 145 K C 2.086 178.706 176.600 0.033 0.000 1.048 145 K CA 1.840 58.137 56.287 0.017 0.000 0.927 145 K CB -0.390 32.083 32.500 -0.045 0.000 0.712 145 K HN 0.333 nan 8.250 nan 0.000 0.441 146 L N 0.828 122.098 121.223 0.079 0.000 2.046 146 L HA -0.206 4.103 4.340 -0.053 0.000 0.208 146 L C 2.301 179.217 176.870 0.077 0.000 1.077 146 L CA 1.095 56.007 54.840 0.120 0.000 0.747 146 L CB -0.432 41.731 42.059 0.174 0.000 0.896 146 L HN 0.194 nan 8.230 nan 0.000 0.432 147 L N -0.885 120.387 121.223 0.082 0.000 2.141 147 L HA -0.193 4.115 4.340 -0.053 0.000 0.209 147 L C 2.772 179.652 176.870 0.018 0.000 1.094 147 L CA 0.856 55.732 54.840 0.060 0.000 0.763 147 L CB -0.416 41.694 42.059 0.084 0.000 0.908 147 L HN 0.351 nan 8.230 nan 0.000 0.437 148 Q N -0.297 119.509 119.800 0.010 0.000 2.187 148 Q HA -0.045 4.263 4.340 -0.053 0.000 0.199 148 Q C 2.286 178.253 176.000 -0.055 0.000 0.957 148 Q CA 1.266 57.057 55.803 -0.020 0.000 0.857 148 Q CB -0.014 28.712 28.738 -0.020 0.000 0.929 148 Q HN 0.551 nan 8.270 nan 0.000 0.453 149 I N -0.229 120.301 120.570 -0.066 0.000 2.202 149 I HA -0.201 3.937 4.170 -0.053 0.000 0.242 149 I C 2.071 178.075 176.117 -0.188 0.000 1.091 149 I CA 0.896 62.113 61.300 -0.139 0.000 1.368 149 I CB -0.046 37.858 38.000 -0.160 0.000 1.058 149 I HN -0.059 nan 8.210 nan 0.000 0.410 150 V N -0.561 119.262 119.914 -0.150 0.000 2.992 150 V HA 0.055 4.144 4.120 -0.053 0.000 0.250 150 V C 0.753 176.788 176.094 -0.099 0.000 1.090 150 V CA 0.168 62.375 62.300 -0.154 0.000 1.101 150 V CB -0.522 31.239 31.823 -0.103 0.000 0.743 150 V HN 0.400 nan 8.190 nan 0.000 0.468 151 R N -0.633 119.830 120.500 -0.062 0.000 3.188 151 R HA -0.141 4.167 4.340 -0.053 0.000 0.247 151 R C -2.374 173.908 176.300 -0.030 0.000 0.918 151 R CA 0.501 56.576 56.100 -0.041 0.000 0.629 151 R CB -2.372 27.895 30.300 -0.055 0.000 1.087 151 R HN 0.435 nan 8.270 nan 0.000 0.462 152 P HA 0.088 nan 4.420 nan 0.000 0.274 152 P C 0.466 177.773 177.300 0.012 0.000 1.231 152 P CA -0.311 62.795 63.100 0.011 0.000 0.790 152 P CB 0.735 32.461 31.700 0.044 0.000 0.951 153 D N 1.095 121.507 120.400 0.019 0.000 2.144 153 D HA -0.057 4.551 4.640 -0.053 0.000 0.200 153 D C 0.557 176.860 176.300 0.006 0.000 0.978 153 D CA 1.401 55.410 54.000 0.015 0.000 0.833 153 D CB 0.411 41.225 40.800 0.023 0.000 0.961 153 D HN 0.417 nan 8.370 nan 0.000 0.470 154 R N -0.257 120.258 120.500 0.024 0.000 2.698 154 R HA 0.579 4.887 4.340 -0.053 0.000 0.275 154 R C -1.299 174.976 176.300 -0.042 0.000 1.001 154 R CA -0.614 55.444 56.100 -0.069 0.000 0.896 154 R CB 3.236 33.465 30.300 -0.119 0.000 1.218 154 R HN -0.169 nan 8.270 nan 0.000 0.462 155 V N 3.220 123.017 119.914 -0.195 0.000 2.709 155 V HA 0.625 4.713 4.120 -0.053 0.000 0.308 155 V C -1.676 174.241 176.094 -0.295 0.000 1.062 155 V CA -0.657 61.599 62.300 -0.074 0.000 0.901 155 V CB 1.739 33.608 31.823 0.078 0.000 1.003 155 V HN 0.586 nan 8.190 nan 0.000 0.425 156 F N 6.397 126.248 119.950 -0.164 0.000 2.467 156 F HA 0.738 5.278 4.527 0.022 0.000 0.336 156 F C -0.474 175.104 175.800 -0.370 0.000 1.123 156 F CA -0.539 57.384 58.000 -0.128 0.000 0.964 156 F CB 1.760 40.710 39.000 -0.084 0.000 1.136 156 F HN 0.330 nan 8.300 nan 0.000 0.447 157 F N 0.572 120.618 119.950 0.160 0.000 2.576 157 F HA 0.663 5.146 4.527 -0.073 0.000 0.313 157 F C 0.564 176.435 175.800 0.119 0.000 1.078 157 F CA -1.254 56.822 58.000 0.126 0.000 0.921 157 F CB 1.944 40.981 39.000 0.062 0.000 1.232 157 F HN 0.527 nan 8.300 nan 0.000 0.459 158 G N 0.884 109.865 108.800 0.301 0.000 2.467 158 G HA2 0.243 4.171 3.960 -0.053 0.000 0.257 158 G HA3 0.243 4.171 3.960 -0.053 0.000 0.257 158 G C 0.351 175.378 174.900 0.211 0.000 1.227 158 G CA -0.342 44.884 45.100 0.210 0.000 0.835 158 G HN 0.841 nan 8.290 nan 0.000 0.556 159 E N 0.656 120.972 120.200 0.194 0.000 2.338 159 E HA -0.116 4.203 4.350 -0.053 0.000 0.197 159 E C 2.116 178.865 176.600 0.248 0.000 1.007 159 E CA 0.449 56.996 56.400 0.244 0.000 0.849 159 E CB 0.162 30.011 29.700 0.248 0.000 0.774 159 E HN 0.661 nan 8.360 nan 0.000 0.506 160 K N 1.216 121.726 120.400 0.184 0.000 2.074 160 K HA -0.155 4.134 4.320 -0.053 0.000 0.209 160 K C 0.253 176.973 176.600 0.199 0.000 1.048 160 K CA 1.217 57.602 56.287 0.163 0.000 0.926 160 K CB 0.131 32.710 32.500 0.130 0.000 0.713 160 K HN 0.000 nan 8.250 nan 0.000 0.444 161 D N 0.474 121.002 120.400 0.214 0.000 2.639 161 D HA -0.020 4.588 4.640 -0.053 0.000 0.233 161 D C 0.057 176.479 176.300 0.203 0.000 1.161 161 D CA -0.082 54.055 54.000 0.228 0.000 1.003 161 D CB 0.412 41.355 40.800 0.239 0.000 1.034 161 D HN 0.251 nan 8.370 nan 0.000 0.514 162 Y N 1.726 122.084 120.300 0.097 0.000 2.200 162 Y HA -0.216 4.304 4.550 -0.050 0.000 0.290 162 Y C 2.480 178.375 175.900 -0.008 0.000 1.137 162 Y CA 1.694 59.822 58.100 0.046 0.000 1.163 162 Y CB 0.317 38.805 38.460 0.046 0.000 0.988 162 Y HN 0.197 nan 8.280 nan 0.000 0.518 163 Q N -0.000 119.860 119.800 0.100 0.000 2.124 163 Q HA -0.294 4.014 4.340 -0.053 0.000 0.202 163 Q C 2.370 178.173 176.000 -0.328 0.000 0.977 163 Q CA 1.854 57.595 55.803 -0.104 0.000 0.850 163 Q CB -0.213 28.518 28.738 -0.012 0.000 0.901 163 Q HN 0.682 nan 8.270 nan 0.000 0.429 164 Q N -0.002 119.725 119.800 -0.121 0.000 2.061 164 Q HA -0.214 4.094 4.340 -0.053 0.000 0.204 164 Q C 2.138 177.943 176.000 -0.326 0.000 0.984 164 Q CA 1.514 57.238 55.803 -0.131 0.000 0.846 164 Q CB -0.178 28.660 28.738 0.167 0.000 0.902 164 Q HN 0.441 nan 8.270 nan 0.000 0.421 165 L N 0.182 121.223 121.223 -0.303 0.000 2.012 165 L HA -0.156 4.153 4.340 -0.053 0.000 0.210 165 L C 2.205 178.823 176.870 -0.420 0.000 1.073 165 L CA 1.556 56.169 54.840 -0.379 0.000 0.748 165 L CB -0.732 41.150 42.059 -0.295 0.000 0.891 165 L HN 0.145 nan 8.230 nan 0.000 0.431 166 V N -0.272 119.357 119.914 -0.475 0.000 2.287 166 V HA -0.328 3.761 4.120 -0.053 0.000 0.248 166 V C 2.610 178.495 176.094 -0.348 0.000 1.053 166 V CA 2.180 64.237 62.300 -0.406 0.000 1.027 166 V CB -0.622 30.969 31.823 -0.386 0.000 0.646 166 V HN 0.460 nan 8.190 nan 0.000 0.447 167 L N -0.907 120.076 121.223 -0.401 0.000 2.093 167 L HA -0.154 4.155 4.340 -0.053 0.000 0.208 167 L C 2.307 178.976 176.870 -0.335 0.000 1.085 167 L CA 1.486 56.095 54.840 -0.384 0.000 0.755 167 L CB -0.431 41.322 42.059 -0.510 0.000 0.904 167 L HN 0.272 nan 8.230 nan 0.000 0.435 168 I N -0.683 119.662 120.570 -0.376 0.000 2.315 168 I HA -0.256 3.882 4.170 -0.053 0.000 0.248 168 I C 2.671 178.630 176.117 -0.264 0.000 1.117 168 I CA 1.111 62.196 61.300 -0.358 0.000 1.404 168 I CB -0.248 37.391 38.000 -0.601 0.000 1.071 168 I HN 0.160 nan 8.210 nan 0.000 0.419 169 R N 0.307 120.653 120.500 -0.255 0.000 2.096 169 R HA -0.184 4.124 4.340 -0.053 0.000 0.235 169 R C 2.273 178.462 176.300 -0.184 0.000 1.127 169 R CA 1.265 57.252 56.100 -0.189 0.000 0.968 169 R CB -0.297 29.895 30.300 -0.180 0.000 0.861 169 R HN 0.513 nan 8.270 nan 0.000 0.440 170 Q N 0.424 120.092 119.800 -0.219 0.000 2.046 170 Q HA -0.162 4.146 4.340 -0.053 0.000 0.200 170 Q C 2.222 178.056 176.000 -0.278 0.000 0.975 170 Q CA 1.169 56.839 55.803 -0.223 0.000 0.836 170 Q CB -0.188 28.411 28.738 -0.231 0.000 0.896 170 Q HN 0.195 nan 8.270 nan 0.000 0.428 171 L N 0.364 121.401 121.223 -0.310 0.000 2.013 171 L HA -0.199 4.109 4.340 -0.053 0.000 0.212 171 L C 2.148 178.845 176.870 -0.288 0.000 1.073 171 L CA 1.569 56.165 54.840 -0.407 0.000 0.753 171 L CB -0.531 41.370 42.059 -0.263 0.000 0.890 171 L HN -0.014 nan 8.230 nan 0.000 0.432 172 V N 0.080 119.900 119.914 -0.157 0.000 2.295 172 V HA -0.299 3.789 4.120 -0.053 0.000 0.246 172 V C 2.805 178.866 176.094 -0.056 0.000 1.049 172 V CA 1.760 64.021 62.300 -0.066 0.000 1.024 172 V CB -1.323 30.468 31.823 -0.053 0.000 0.648 172 V HN 0.651 nan 8.190 nan 0.000 0.447 173 A N -0.053 122.712 122.820 -0.092 0.000 1.877 173 A HA -0.258 4.031 4.320 -0.053 0.000 0.216 173 A C 1.974 179.526 177.584 -0.054 0.000 1.186 173 A CA 2.169 54.165 52.037 -0.068 0.000 0.620 173 A CB -0.679 18.271 19.000 -0.084 0.000 0.822 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 D N -1.154 119.169 120.400 -0.128 0.000 2.183 174 D HA -0.038 4.571 4.640 -0.053 0.000 0.203 174 D C 0.778 177.138 176.300 0.099 0.000 0.969 174 D CA 0.890 54.822 54.000 -0.113 0.000 0.842 174 D CB -0.222 40.391 40.800 -0.311 0.000 0.957 174 D HN 0.425 nan 8.370 nan 0.000 0.484 175 F N 0.152 120.087 119.950 -0.025 0.000 2.641 175 F HA 0.181 4.677 4.527 -0.052 0.000 0.302 175 F C 0.208 175.997 175.800 -0.019 0.000 1.098 175 F CA -0.880 57.108 58.000 -0.019 0.000 1.318 175 F CB -1.207 37.783 39.000 -0.016 0.000 1.035 175 F HN -0.178 nan 8.300 nan 0.000 0.551 176 N N 0.418 119.203 118.700 0.141 0.000 2.721 176 N HA -0.229 4.480 4.740 -0.053 0.000 0.249 176 N C -0.647 174.900 175.510 0.062 0.000 1.072 176 N CA 0.208 53.301 53.050 0.071 0.000 0.710 176 N CB -1.639 36.881 38.487 0.055 0.000 0.993 176 N HN 0.222 nan 8.380 nan 0.000 0.547 177 L N -0.108 121.159 121.223 0.073 0.000 2.410 177 L HA 0.127 4.435 4.340 -0.053 0.000 0.273 177 L C 0.882 177.768 176.870 0.026 0.000 1.152 177 L CA 0.023 54.898 54.840 0.057 0.000 0.855 177 L CB 0.390 42.492 42.059 0.071 0.000 1.129 177 L HN 0.106 nan 8.230 nan 0.000 0.463 178 D N 3.353 123.763 120.400 0.017 0.000 2.741 178 D HA 0.292 4.900 4.640 -0.053 0.000 0.233 178 D C -0.944 175.357 176.300 0.002 0.000 1.160 178 D CA 0.187 54.190 54.000 0.005 0.000 1.003 178 D CB 0.375 41.175 40.800 0.000 0.000 1.064 178 D HN 0.154 nan 8.370 nan 0.000 0.503 179 V N 0.903 120.817 119.914 0.001 0.000 2.932 179 V HA 0.748 4.836 4.120 -0.053 0.000 0.307 179 V C -1.220 174.860 176.094 -0.023 0.000 1.147 179 V CA -0.807 61.489 62.300 -0.005 0.000 0.951 179 V CB 1.978 33.809 31.823 0.013 0.000 1.031 179 V HN 0.329 nan 8.190 nan 0.000 0.426 180 A N 5.359 128.151 122.820 -0.046 0.000 2.301 180 A HA 0.755 5.043 4.320 -0.053 0.000 0.298 180 A C -0.588 176.927 177.584 -0.115 0.000 1.185 180 A CA -0.400 51.593 52.037 -0.074 0.000 0.830 180 A CB 1.117 20.068 19.000 -0.081 0.000 1.112 180 A HN 1.085 nan 8.150 nan 0.000 0.508 181 V N 3.725 123.583 119.914 -0.095 0.000 2.383 181 V HA 0.293 4.381 4.120 -0.053 0.000 0.275 181 V C -0.100 175.910 176.094 -0.140 0.000 1.036 181 V CA -0.336 61.913 62.300 -0.086 0.000 0.889 181 V CB 1.182 32.982 31.823 -0.038 0.000 0.985 181 V HN 0.582 nan 8.190 nan 0.000 0.459 182 V N 4.496 124.256 119.914 -0.256 0.000 2.347 182 V HA 0.605 4.694 4.120 -0.053 0.000 0.280 182 V C 0.799 176.867 176.094 -0.044 0.000 1.021 182 V CA -0.384 61.762 62.300 -0.256 0.000 0.847 182 V CB 1.502 32.935 31.823 -0.651 0.000 0.990 182 V HN 0.935 nan 8.190 nan 0.000 0.444 183 G N 3.819 112.636 108.800 0.029 0.000 2.338 183 G HA2 0.546 4.475 3.960 -0.053 0.000 0.298 183 G HA3 0.546 4.475 3.960 -0.053 0.000 0.298 183 G C -0.758 174.223 174.900 0.134 0.000 1.140 183 G CA -0.287 44.873 45.100 0.100 0.000 0.860 183 G HN 0.536 nan 8.290 nan 0.000 0.470 184 V N 4.790 124.807 119.914 0.172 0.000 2.459 184 V HA 0.318 4.407 4.120 -0.053 0.000 0.295 184 V C -1.988 174.189 176.094 0.138 0.000 1.029 184 V CA -1.673 60.726 62.300 0.165 0.000 0.874 184 V CB 2.149 34.088 31.823 0.193 0.000 0.985 184 V HN 0.587 nan 8.190 nan 0.000 0.438 185 P HA 0.087 nan 4.420 nan 0.000 0.267 185 P C 0.031 177.386 177.300 0.091 0.000 1.200 185 P CA 0.087 63.246 63.100 0.099 0.000 0.772 185 P CB 0.180 31.927 31.700 0.078 0.000 0.855 186 T N 2.052 116.658 114.554 0.087 0.000 2.902 186 T HA 0.112 4.430 4.350 -0.053 0.000 0.301 186 T C 0.345 175.077 174.700 0.054 0.000 1.012 186 T CA -0.090 62.055 62.100 0.074 0.000 1.151 186 T CB -0.089 68.820 68.868 0.068 0.000 0.946 186 T HN 0.046 nan 8.240 nan 0.000 0.542 187 V N 5.668 125.611 119.914 0.049 0.000 2.546 187 V HA 0.404 4.492 4.120 -0.053 0.000 0.284 187 V C 0.594 176.694 176.094 0.009 0.000 1.050 187 V CA -0.448 61.873 62.300 0.035 0.000 0.981 187 V CB 0.969 32.821 31.823 0.049 0.000 0.990 187 V HN 0.732 nan 8.190 nan 0.000 0.474 188 R N 2.487 122.989 120.500 0.004 0.000 2.740 188 R HA 0.479 4.787 4.340 -0.053 0.000 0.282 188 R C -0.586 175.705 176.300 -0.016 0.000 0.969 188 R CA -0.949 55.145 56.100 -0.010 0.000 0.918 188 R CB 1.950 32.251 30.300 0.001 0.000 1.175 188 R HN 0.638 nan 8.270 nan 0.000 0.464 189 E N 0.770 120.952 120.200 -0.029 0.000 2.428 189 E HA -0.011 4.308 4.350 -0.053 0.000 0.257 189 E C 0.923 177.515 176.600 -0.014 0.000 1.197 189 E CA 0.217 56.601 56.400 -0.025 0.000 0.974 189 E CB 0.557 30.236 29.700 -0.034 0.000 0.976 189 E HN 0.766 nan 8.360 nan 0.000 0.463 190 A N 1.673 124.486 122.820 -0.011 0.000 1.978 190 A HA -0.221 4.067 4.320 -0.053 0.000 0.220 190 A C 1.379 178.959 177.584 -0.007 0.000 1.170 190 A CA 2.133 54.166 52.037 -0.007 0.000 0.636 190 A CB -0.433 18.562 19.000 -0.007 0.000 0.810 190 A HN 0.607 nan 8.150 nan 0.000 0.448 191 D N -2.754 117.640 120.400 -0.010 0.000 2.340 191 D HA 0.278 4.887 4.640 -0.053 0.000 0.220 191 D C 1.181 177.477 176.300 -0.008 0.000 1.039 191 D CA 1.115 55.109 54.000 -0.010 0.000 0.866 191 D CB -0.321 40.472 40.800 -0.012 0.000 0.913 191 D HN 0.794 nan 8.370 nan 0.000 0.523 192 G N 0.086 108.882 108.800 -0.007 0.000 2.218 192 G HA2 -0.238 3.690 3.960 -0.053 0.000 0.216 192 G HA3 -0.238 3.690 3.960 -0.053 0.000 0.216 192 G C -0.018 174.877 174.900 -0.008 0.000 0.994 192 G CA -0.051 45.047 45.100 -0.004 0.000 0.637 192 G HN 0.435 nan 8.290 nan 0.000 0.505 193 L N 2.469 123.682 121.223 -0.017 0.000 2.559 193 L HA 0.635 4.943 4.340 -0.053 0.000 0.274 193 L C 1.068 177.919 176.870 -0.031 0.000 1.205 193 L CA 0.328 55.154 54.840 -0.023 0.000 0.907 193 L CB 0.205 42.245 42.059 -0.031 0.000 1.153 193 L HN 1.012 nan 8.230 nan 0.000 0.490 194 A N 6.915 129.721 122.820 -0.024 0.000 2.524 194 A HA 0.202 4.491 4.320 -0.053 0.000 0.250 194 A C 0.471 178.013 177.584 -0.070 0.000 1.078 194 A CA -0.232 51.790 52.037 -0.025 0.000 0.761 194 A CB -0.299 18.702 19.000 0.001 0.000 1.012 194 A HN 0.843 nan 8.150 nan 0.000 0.500 195 M N 2.464 121.995 119.600 -0.115 0.000 2.239 195 M HA 0.253 4.702 4.480 -0.053 0.000 0.348 195 M C 0.541 176.633 176.300 -0.347 0.000 1.239 195 M CA 0.810 55.932 55.300 -0.295 0.000 1.114 195 M CB 0.571 32.938 32.600 -0.388 0.000 1.641 195 M HN 0.781 nan 8.290 nan 0.000 0.453 196 S N 0.426 115.894 115.700 -0.387 0.000 2.537 196 S HA 0.302 4.740 4.470 -0.053 0.000 0.271 196 S C 0.643 175.221 174.600 -0.036 0.000 1.148 196 S CA -0.409 57.741 58.200 -0.084 0.000 0.868 196 S CB 1.430 64.638 63.200 0.014 0.000 1.115 196 S HN 0.796 nan 8.310 nan 0.000 0.461 197 S N 3.454 119.285 115.700 0.219 0.000 2.442 197 S HA -0.060 4.379 4.470 -0.053 0.000 0.236 197 S C 1.475 176.027 174.600 -0.080 0.000 1.007 197 S CA 0.658 58.920 58.200 0.103 0.000 0.965 197 S CB -0.374 62.888 63.200 0.103 0.000 0.773 197 S HN 0.744 nan 8.310 nan 0.000 0.504 198 R N 1.369 121.880 120.500 0.019 0.000 2.235 198 R HA 0.178 4.487 4.340 -0.053 0.000 0.213 198 R C 1.536 177.846 176.300 0.017 0.000 1.059 198 R CA 0.793 56.952 56.100 0.098 0.000 0.997 198 R CB -0.311 30.097 30.300 0.179 0.000 0.884 198 R HN 0.393 nan 8.270 nan 0.000 0.462 199 N N 1.184 119.848 118.700 -0.061 0.000 2.289 199 N HA -0.182 4.527 4.740 -0.053 0.000 0.184 199 N C 1.525 176.965 175.510 -0.117 0.000 1.016 199 N CA 1.144 54.152 53.050 -0.070 0.000 0.872 199 N CB -0.191 38.240 38.487 -0.092 0.000 0.973 199 N HN 0.396 nan 8.380 nan 0.000 0.433 200 R N -0.260 120.090 120.500 -0.250 0.000 2.193 200 R HA -0.111 4.198 4.340 -0.053 0.000 0.229 200 R C 0.596 176.731 176.300 -0.275 0.000 1.110 200 R CA 1.114 57.026 56.100 -0.313 0.000 0.988 200 R CB -0.617 29.413 30.300 -0.450 0.000 0.871 200 R HN 0.232 nan 8.270 nan 0.000 0.458 201 Y N 1.298 121.581 120.300 -0.028 0.000 2.471 201 Y HA 0.306 4.825 4.550 -0.053 0.000 0.286 201 Y C 0.343 176.231 175.900 -0.020 0.000 1.188 201 Y CA -0.365 57.720 58.100 -0.024 0.000 1.286 201 Y CB 0.078 38.523 38.460 -0.025 0.000 1.072 201 Y HN -0.063 nan 8.280 nan 0.000 0.517 202 L N 1.654 122.922 121.223 0.075 0.000 2.275 202 L HA 0.275 4.584 4.340 -0.053 0.000 0.288 202 L C -0.016 176.867 176.870 0.022 0.000 1.046 202 L CA -1.057 53.808 54.840 0.042 0.000 0.805 202 L CB 0.789 42.857 42.059 0.016 0.000 1.193 202 L HN 0.131 nan 8.230 nan 0.000 0.426 203 D N 3.279 123.693 120.400 0.023 0.000 2.377 203 D HA 0.170 4.779 4.640 -0.053 0.000 0.245 203 D C -1.948 174.354 176.300 0.003 0.000 1.196 203 D CA -1.804 52.203 54.000 0.012 0.000 0.962 203 D CB 0.340 41.148 40.800 0.014 0.000 1.127 203 D HN 0.117 nan 8.370 nan 0.000 0.471 204 P HA -0.272 nan 4.420 nan 0.000 0.219 204 P C 1.193 178.491 177.300 -0.004 0.000 1.158 204 P CA 2.922 66.019 63.100 -0.004 0.000 0.895 204 P CB -0.123 31.575 31.700 -0.004 0.000 0.792 205 A N -0.738 122.081 122.820 -0.002 0.000 1.855 205 A HA -0.250 4.039 4.320 -0.053 0.000 0.215 205 A C 2.264 179.847 177.584 -0.002 0.000 1.191 205 A CA 1.729 53.764 52.037 -0.002 0.000 0.613 205 A CB -1.336 17.664 19.000 -0.001 0.000 0.829 205 A HN 0.206 nan 8.150 nan 0.000 0.442 206 Q N -1.195 118.605 119.800 0.000 0.000 2.124 206 Q HA -0.194 4.114 4.340 -0.053 0.000 0.202 206 Q C 2.313 178.311 176.000 -0.002 0.000 0.977 206 Q CA 1.574 57.378 55.803 0.001 0.000 0.850 206 Q CB -0.175 28.568 28.738 0.008 0.000 0.901 206 Q HN 0.544 nan 8.270 nan 0.000 0.429 207 R N 1.150 121.648 120.500 -0.004 0.000 2.081 207 R HA -0.119 4.189 4.340 -0.053 0.000 0.235 207 R C 1.953 178.246 176.300 -0.011 0.000 1.131 207 R CA 1.756 57.850 56.100 -0.010 0.000 0.960 207 R CB -0.801 29.491 30.300 -0.013 0.000 0.856 207 R HN 0.245 nan 8.270 nan 0.000 0.436 208 A N 0.209 123.024 122.820 -0.009 0.000 1.877 208 A HA -0.045 4.243 4.320 -0.053 0.000 0.216 208 A C 2.381 179.960 177.584 -0.009 0.000 1.186 208 A CA 1.920 53.952 52.037 -0.009 0.000 0.620 208 A CB -1.117 17.878 19.000 -0.007 0.000 0.822 208 A HN 0.497 nan 8.150 nan 0.000 0.443 209 A N -0.406 122.409 122.820 -0.008 0.000 2.015 209 A HA 0.267 4.555 4.320 -0.053 0.000 0.219 209 A C 2.381 179.958 177.584 -0.010 0.000 1.163 209 A CA 1.649 53.681 52.037 -0.008 0.000 0.646 209 A CB -0.821 18.175 19.000 -0.007 0.000 0.806 209 A HN 1.069 nan 8.150 nan 0.000 0.448 210 A N -0.601 122.212 122.820 -0.011 0.000 2.070 210 A HA 0.005 4.293 4.320 -0.053 0.000 0.220 210 A C 2.126 179.702 177.584 -0.014 0.000 1.159 210 A CA 1.424 53.453 52.037 -0.013 0.000 0.656 210 A CB -0.871 18.122 19.000 -0.012 0.000 0.800 210 A HN 0.698 nan 8.150 nan 0.000 0.453 211 V N -0.237 119.669 119.914 -0.013 0.000 2.720 211 V HA -0.190 3.898 4.120 -0.053 0.000 0.256 211 V C 2.626 178.715 176.094 -0.010 0.000 1.082 211 V CA 1.887 64.181 62.300 -0.011 0.000 1.101 211 V CB -0.705 31.111 31.823 -0.011 0.000 0.693 211 V HN 0.612 nan 8.190 nan 0.000 0.479 212 A N -0.482 122.332 122.820 -0.010 0.000 2.019 212 A HA -0.142 4.147 4.320 -0.053 0.000 0.219 212 A C 2.006 179.584 177.584 -0.010 0.000 1.164 212 A CA 1.885 53.916 52.037 -0.009 0.000 0.644 212 A CB -0.457 18.537 19.000 -0.010 0.000 0.805 212 A HN 0.524 nan 8.150 nan 0.000 0.449 213 L N 0.519 121.734 121.223 -0.013 0.000 1.994 213 L HA -0.175 4.134 4.340 -0.053 0.000 0.208 213 L C 3.060 179.925 176.870 -0.007 0.000 1.071 213 L CA 2.438 57.269 54.840 -0.015 0.000 0.745 213 L CB -0.762 41.284 42.059 -0.022 0.000 0.892 213 L HN 0.553 nan 8.230 nan 0.000 0.431 214 S N -0.858 114.840 115.700 -0.004 0.000 2.383 214 S HA -0.106 4.333 4.470 -0.053 0.000 0.227 214 S C 2.148 176.753 174.600 0.008 0.000 1.026 214 S CA 0.699 58.901 58.200 0.003 0.000 0.981 214 S CB -0.786 62.415 63.200 0.002 0.000 0.818 214 S HN 0.314 nan 8.310 nan 0.000 0.472 215 A N 2.333 125.155 122.820 0.004 0.000 1.902 215 A HA 0.242 4.530 4.320 -0.053 0.000 0.217 215 A C 2.548 180.139 177.584 0.012 0.000 1.181 215 A CA 1.863 53.904 52.037 0.006 0.000 0.623 215 A CB -1.514 17.486 19.000 -0.001 0.000 0.818 215 A HN 0.837 nan 8.150 nan 0.000 0.443 216 A N -0.218 122.607 122.820 0.007 0.000 1.877 216 A HA -0.046 4.242 4.320 -0.053 0.000 0.216 216 A C 2.194 179.788 177.584 0.016 0.000 1.186 216 A CA 1.520 53.562 52.037 0.009 0.000 0.620 216 A CB -0.655 18.346 19.000 0.002 0.000 0.822 216 A HN 0.471 nan 8.150 nan 0.000 0.443 217 L N -0.104 121.127 121.223 0.013 0.000 2.017 217 L HA -0.184 4.124 4.340 -0.053 0.000 0.208 217 L C 3.053 179.941 176.870 0.030 0.000 1.073 217 L CA 1.962 56.809 54.840 0.012 0.000 0.745 217 L CB -1.035 41.026 42.059 0.003 0.000 0.894 217 L HN 0.677 nan 8.230 nan 0.000 0.432 218 T N -2.701 111.884 114.554 0.051 0.000 2.857 218 T HA -0.060 4.259 4.350 -0.053 0.000 0.266 218 T C 1.976 176.782 174.700 0.178 0.000 1.048 218 T CA 0.803 62.972 62.100 0.116 0.000 1.139 218 T CB -0.347 68.585 68.868 0.107 0.000 0.874 218 T HN 0.292 nan 8.240 nan 0.000 0.455 219 A N 2.285 125.162 122.820 0.095 0.000 1.883 219 A HA 0.195 4.484 4.320 -0.053 0.000 0.217 219 A C 2.879 180.515 177.584 0.088 0.000 1.186 219 A CA 2.284 54.371 52.037 0.084 0.000 0.624 219 A CB -1.556 17.467 19.000 0.039 0.000 0.822 219 A HN 0.786 nan 8.150 nan 0.000 0.444 220 A N -0.246 122.604 122.820 0.050 0.000 1.908 220 A HA 0.103 4.391 4.320 -0.053 0.000 0.218 220 A C 2.525 180.113 177.584 0.006 0.000 1.181 220 A CA 2.372 54.423 52.037 0.024 0.000 0.627 220 A CB -1.106 17.899 19.000 0.009 0.000 0.818 220 A HN 1.189 nan 8.150 nan 0.000 0.445 221 A N -1.324 121.489 122.820 -0.011 0.000 1.972 221 A HA -0.195 4.093 4.320 -0.053 0.000 0.219 221 A C 2.016 179.466 177.584 -0.223 0.000 1.169 221 A CA 1.586 53.551 52.037 -0.120 0.000 0.635 221 A CB -0.846 18.058 19.000 -0.159 0.000 0.810 221 A HN 0.719 nan 8.150 nan 0.000 0.446 222 H N -1.115 117.951 119.070 -0.007 0.000 2.448 222 H HA 0.161 4.686 4.556 -0.052 0.000 0.292 222 H C 2.426 177.752 175.328 -0.004 0.000 1.035 222 H CA 0.985 57.030 56.048 -0.005 0.000 1.349 222 H CB -0.124 29.635 29.762 -0.004 0.000 1.425 222 H HN 0.544 nan 8.280 nan 0.000 0.539 223 A N 1.275 124.146 122.820 0.086 0.000 2.067 223 A HA 0.029 4.318 4.320 -0.053 0.000 0.219 223 A C 2.535 180.130 177.584 0.018 0.000 1.158 223 A CA 1.022 53.086 52.037 0.046 0.000 0.661 223 A CB -0.452 18.568 19.000 0.035 0.000 0.801 223 A HN 0.385 nan 8.150 nan 0.000 0.452 224 A N 0.070 122.888 122.820 -0.004 0.000 2.125 224 A HA -0.043 4.246 4.320 -0.053 0.000 0.219 224 A C 2.263 179.838 177.584 -0.016 0.000 1.156 224 A CA 2.019 54.045 52.037 -0.019 0.000 0.671 224 A CB -1.263 17.712 19.000 -0.042 0.000 0.794 224 A HN 0.750 nan 8.150 nan 0.000 0.459 225 T N -2.470 112.078 114.554 -0.009 0.000 2.849 225 T HA 0.032 4.350 4.350 -0.053 0.000 0.270 225 T C 1.584 176.284 174.700 0.001 0.000 1.066 225 T CA 1.388 63.486 62.100 -0.003 0.000 1.130 225 T CB -0.376 68.496 68.868 0.007 0.000 0.864 225 T HN 0.581 nan 8.240 nan 0.000 0.481 226 A N 0.898 123.720 122.820 0.004 0.000 2.251 226 A HA 0.644 4.932 4.320 -0.053 0.000 0.209 226 A C 1.275 178.859 177.584 0.001 0.000 1.187 226 A CA 0.314 52.354 52.037 0.004 0.000 0.823 226 A CB -0.755 18.250 19.000 0.008 0.000 0.846 226 A HN 1.379 nan 8.150 nan 0.000 0.486 227 G N -2.908 105.891 108.800 -0.002 0.000 2.479 227 G HA2 0.334 4.262 3.960 -0.053 0.000 0.686 227 G HA3 0.334 4.262 3.960 -0.053 0.000 0.686 227 G C 0.671 175.568 174.900 -0.005 0.000 1.295 227 G CA -0.228 44.869 45.100 -0.004 0.000 0.922 227 G HN 1.141 nan 8.290 nan 0.000 0.582 228 A N -0.649 122.168 122.820 -0.006 0.000 1.902 228 A HA 0.018 4.307 4.320 -0.053 0.000 0.217 228 A C 2.294 179.877 177.584 -0.002 0.000 1.181 228 A CA 2.725 54.758 52.037 -0.006 0.000 0.623 228 A CB -0.482 18.514 19.000 -0.006 0.000 0.818 228 A HN 1.264 nan 8.150 nan 0.000 0.443 229 Q N -0.099 119.701 119.800 -0.000 0.000 2.050 229 Q HA -0.044 4.264 4.340 -0.053 0.000 0.202 229 Q C 2.087 178.089 176.000 0.004 0.000 0.980 229 Q CA 2.208 58.012 55.803 0.002 0.000 0.840 229 Q CB -0.619 28.120 28.738 0.002 0.000 0.898 229 Q HN 0.552 nan 8.270 nan 0.000 0.424 230 A N 0.288 123.110 122.820 0.004 0.000 1.908 230 A HA -0.117 4.171 4.320 -0.053 0.000 0.218 230 A C 2.284 179.872 177.584 0.008 0.000 1.181 230 A CA 2.068 54.108 52.037 0.006 0.000 0.627 230 A CB -1.251 17.753 19.000 0.007 0.000 0.818 230 A HN 0.530 nan 8.150 nan 0.000 0.445 231 A N -0.421 122.402 122.820 0.005 0.000 1.858 231 A HA -0.027 4.261 4.320 -0.053 0.000 0.216 231 A C 2.206 179.794 177.584 0.007 0.000 1.190 231 A CA 1.499 53.538 52.037 0.004 0.000 0.617 231 A CB -0.652 18.344 19.000 -0.006 0.000 0.827 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.469 120.758 121.223 0.006 0.000 2.046 232 L HA -0.204 4.104 4.340 -0.053 0.000 0.208 232 L C 2.073 178.950 176.870 0.011 0.000 1.077 232 L CA 1.540 56.386 54.840 0.009 0.000 0.747 232 L CB -0.576 41.489 42.059 0.010 0.000 0.896 232 L HN 0.325 nan 8.230 nan 0.000 0.432 233 D N -0.117 120.289 120.400 0.009 0.000 2.144 233 D HA -0.129 4.480 4.640 -0.053 0.000 0.200 233 D C 2.208 178.514 176.300 0.010 0.000 0.978 233 D CA 1.316 55.321 54.000 0.009 0.000 0.833 233 D CB -0.083 40.721 40.800 0.008 0.000 0.961 233 D HN 0.310 nan 8.370 nan 0.000 0.470 234 A N 1.170 123.997 122.820 0.011 0.000 1.883 234 A HA -0.093 4.196 4.320 -0.053 0.000 0.217 234 A C 2.331 179.922 177.584 0.012 0.000 1.186 234 A CA 2.418 54.464 52.037 0.013 0.000 0.624 234 A CB -0.883 18.129 19.000 0.020 0.000 0.822 234 A HN 0.237 nan 8.150 nan 0.000 0.444 235 A N -0.218 122.609 122.820 0.013 0.000 1.877 235 A HA -0.174 4.115 4.320 -0.053 0.000 0.216 235 A C 2.195 179.783 177.584 0.008 0.000 1.186 235 A CA 2.249 54.292 52.037 0.011 0.000 0.620 235 A CB -0.471 18.535 19.000 0.011 0.000 0.822 235 A HN 0.519 nan 8.150 nan 0.000 0.443 236 R N 0.159 120.664 120.500 0.009 0.000 2.096 236 R HA -0.025 4.284 4.340 -0.053 0.000 0.235 236 R C 2.089 178.392 176.300 0.005 0.000 1.127 236 R CA 1.937 58.041 56.100 0.008 0.000 0.968 236 R CB -0.756 29.550 30.300 0.010 0.000 0.861 236 R HN 0.381 nan 8.270 nan 0.000 0.440 237 A N -0.156 122.668 122.820 0.005 0.000 1.902 237 A HA -0.073 4.215 4.320 -0.053 0.000 0.217 237 A C 2.307 179.892 177.584 0.002 0.000 1.181 237 A CA 1.691 53.730 52.037 0.004 0.000 0.623 237 A CB -0.674 18.329 19.000 0.004 0.000 0.818 237 A HN 0.193 nan 8.150 nan 0.000 0.443 238 V N 0.058 119.973 119.914 0.003 0.000 2.295 238 V HA -0.258 3.831 4.120 -0.053 0.000 0.246 238 V C 2.571 178.664 176.094 -0.002 0.000 1.049 238 V CA 1.997 64.297 62.300 0.000 0.000 1.024 238 V CB -0.803 31.021 31.823 0.002 0.000 0.648 238 V HN 0.561 nan 8.190 nan 0.000 0.447 239 L N -0.221 121.000 121.223 -0.003 0.000 2.046 239 L HA -0.184 4.125 4.340 -0.053 0.000 0.208 239 L C 2.318 179.184 176.870 -0.006 0.000 1.077 239 L CA 1.510 56.346 54.840 -0.007 0.000 0.747 239 L CB -0.726 41.327 42.059 -0.009 0.000 0.896 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 D N 0.192 120.590 120.400 -0.003 0.000 2.218 240 D HA -0.131 4.477 4.640 -0.053 0.000 0.204 240 D C 1.942 178.241 176.300 -0.003 0.000 0.976 240 D CA 1.323 55.322 54.000 -0.002 0.000 0.853 240 D CB 0.058 40.858 40.800 0.000 0.000 0.939 240 D HN 0.323 nan 8.370 nan 0.000 0.481 241 A N -0.211 122.607 122.820 -0.003 0.000 2.251 241 A HA 0.455 4.743 4.320 -0.053 0.000 0.209 241 A C 0.944 178.525 177.584 -0.004 0.000 1.187 241 A CA 0.215 52.250 52.037 -0.003 0.000 0.823 241 A CB 0.071 19.070 19.000 -0.003 0.000 0.846 241 A HN 0.120 nan 8.150 nan 0.000 0.486 242 A N 1.873 124.690 122.820 -0.006 0.000 2.249 242 A HA 0.613 4.902 4.320 -0.053 0.000 0.314 242 A C -2.634 174.946 177.584 -0.007 0.000 1.290 242 A CA -1.755 50.278 52.037 -0.007 0.000 0.893 242 A CB 0.154 19.149 19.000 -0.009 0.000 1.165 242 A HN 0.196 nan 8.150 nan 0.000 0.530 243 P HA 0.198 nan 4.420 nan 0.000 0.265 243 P C 0.833 178.130 177.300 -0.006 0.000 1.222 243 P CA 1.356 64.453 63.100 -0.005 0.000 0.767 243 P CB 0.611 32.308 31.700 -0.005 0.000 0.801 244 G N 2.155 110.951 108.800 -0.006 0.000 2.176 244 G HA2 -0.189 3.740 3.960 -0.053 0.000 0.252 244 G HA3 -0.189 3.740 3.960 -0.053 0.000 0.252 244 G C -0.102 174.792 174.900 -0.010 0.000 1.024 244 G CA -0.230 44.865 45.100 -0.007 0.000 0.755 244 G HN 0.521 nan 8.290 nan 0.000 0.507 245 V N 0.617 120.524 119.914 -0.012 0.000 2.350 245 V HA 0.730 4.819 4.120 -0.053 0.000 0.276 245 V C 0.645 176.728 176.094 -0.019 0.000 1.028 245 V CA -0.126 62.164 62.300 -0.017 0.000 0.860 245 V CB 1.448 33.260 31.823 -0.018 0.000 0.990 245 V HN 1.099 nan 8.190 nan 0.000 0.453 246 A N 5.497 128.303 122.820 -0.023 0.000 2.258 246 A HA 0.721 5.010 4.320 -0.053 0.000 0.316 246 A C -0.441 177.122 177.584 -0.035 0.000 1.279 246 A CA -0.458 51.565 52.037 -0.023 0.000 0.876 246 A CB 0.941 19.930 19.000 -0.018 0.000 1.170 246 A HN 0.618 nan 8.150 nan 0.000 0.520 247 V N 3.635 123.529 119.914 -0.032 0.000 2.461 247 V HA 0.103 4.192 4.120 -0.053 0.000 0.275 247 V C 0.452 176.519 176.094 -0.044 0.000 1.047 247 V CA -0.045 62.225 62.300 -0.050 0.000 0.955 247 V CB 1.031 32.835 31.823 -0.032 0.000 0.988 247 V HN 0.978 nan 8.190 nan 0.000 0.471 248 D N 2.902 123.247 120.400 -0.092 0.000 2.144 248 D HA 0.059 4.667 4.640 -0.053 0.000 0.207 248 D C 0.084 176.413 176.300 0.048 0.000 0.970 248 D CA 1.660 55.632 54.000 -0.045 0.000 0.853 248 D CB 0.226 40.971 40.800 -0.091 0.000 1.007 248 D HN 0.694 nan 8.370 nan 0.000 0.469 249 Y N -1.316 118.990 120.300 0.011 0.000 2.597 249 Y HA 0.621 5.139 4.550 -0.054 0.000 0.340 249 Y C -1.689 174.217 175.900 0.010 0.000 1.097 249 Y CA -1.709 56.398 58.100 0.012 0.000 1.037 249 Y CB 1.211 39.681 38.460 0.017 0.000 1.305 249 Y HN -0.206 nan 8.280 nan 0.000 0.463 250 L N 2.322 123.701 121.223 0.261 0.000 2.504 250 L HA 0.601 4.909 4.340 -0.053 0.000 0.265 250 L C -1.598 175.369 176.870 0.161 0.000 0.975 250 L CA -0.185 54.760 54.840 0.175 0.000 0.864 250 L CB 1.658 43.760 42.059 0.072 0.000 1.212 250 L HN 0.862 nan 8.230 nan 0.000 0.416 251 E N 3.963 124.266 120.200 0.170 0.000 2.292 251 E HA 0.446 4.765 4.350 -0.053 0.000 0.272 251 E C -1.768 174.854 176.600 0.037 0.000 0.881 251 E CA -1.013 55.432 56.400 0.075 0.000 0.754 251 E CB 2.996 32.704 29.700 0.014 0.000 1.201 251 E HN 0.436 nan 8.360 nan 0.000 0.425 252 L N 3.505 124.735 121.223 0.011 0.000 2.287 252 L HA 0.450 4.758 4.340 -0.053 0.000 0.287 252 L C -0.781 176.080 176.870 -0.014 0.000 1.022 252 L CA -0.017 54.820 54.840 -0.006 0.000 0.814 252 L CB 0.565 42.620 42.059 -0.007 0.000 1.217 252 L HN 0.463 nan 8.230 nan 0.000 0.420 253 R N 2.463 122.951 120.500 -0.021 0.000 2.912 253 R HA 0.351 4.660 4.340 -0.053 0.000 0.262 253 R C -1.168 175.126 176.300 -0.011 0.000 1.057 253 R CA -1.088 55.003 56.100 -0.015 0.000 0.981 253 R CB 1.549 31.844 30.300 -0.009 0.000 1.201 253 R HN 0.732 nan 8.270 nan 0.000 0.484 254 D N 0.416 120.814 120.400 -0.003 0.000 2.378 254 D HA -0.038 4.570 4.640 -0.053 0.000 0.238 254 D C 1.563 177.884 176.300 0.035 0.000 1.180 254 D CA -0.090 53.913 54.000 0.006 0.000 0.895 254 D CB 0.702 41.503 40.800 0.001 0.000 1.192 254 D HN 0.550 nan 8.370 nan 0.000 0.438 255 I N -0.572 120.027 120.570 0.047 0.000 2.567 255 I HA 0.070 4.208 4.170 -0.053 0.000 0.257 255 I C 1.594 177.813 176.117 0.170 0.000 1.184 255 I CA 1.180 62.554 61.300 0.123 0.000 1.451 255 I CB -0.377 37.689 38.000 0.111 0.000 1.089 255 I HN 0.362 nan 8.210 nan 0.000 0.441 256 G N 0.750 109.590 108.800 0.067 0.000 3.141 256 G HA2 0.310 4.238 3.960 -0.053 0.000 0.218 256 G HA3 0.310 4.238 3.960 -0.053 0.000 0.218 256 G C 0.954 175.856 174.900 0.002 0.000 1.170 256 G CA -0.148 44.959 45.100 0.011 0.000 0.769 256 G HN 0.485 nan 8.290 nan 0.000 0.546 257 L N -1.220 120.032 121.223 0.048 0.000 4.351 257 L HA -0.162 4.146 4.340 -0.053 0.000 0.410 257 L C 1.587 178.447 176.870 -0.017 0.000 1.150 257 L CA -0.216 54.640 54.840 0.027 0.000 0.961 257 L CB -1.953 40.120 42.059 0.022 0.000 2.130 257 L HN 0.360 nan 8.230 nan 0.000 0.787 264 G N -0.489 108.304 108.800 -0.011 0.000 2.535 264 G HA2 0.231 4.159 3.960 -0.053 0.000 0.200 264 G HA3 0.231 4.159 3.960 -0.053 0.000 0.200 264 G C -0.642 174.248 174.900 -0.016 0.000 1.388 264 G CA 0.163 45.255 45.100 -0.012 0.000 0.720 264 G HN 0.424 nan 8.290 nan 0.000 0.598 265 S N -0.076 115.615 115.700 -0.014 0.000 2.472 265 S HA 0.733 5.171 4.470 -0.053 0.000 0.303 265 S C 0.034 174.622 174.600 -0.019 0.000 1.099 265 S CA -0.076 58.113 58.200 -0.018 0.000 1.077 265 S CB 1.652 64.845 63.200 -0.012 0.000 1.031 265 S HN 0.753 nan 8.310 nan 0.000 0.487 266 G N 1.268 110.049 108.800 -0.032 0.000 2.788 266 G HA2 0.722 4.651 3.960 -0.053 0.000 0.293 266 G HA3 0.722 4.651 3.960 -0.053 0.000 0.293 266 G C -1.724 173.128 174.900 -0.079 0.000 1.392 266 G CA -0.765 44.311 45.100 -0.039 0.000 0.810 266 G HN 0.508 nan 8.290 nan 0.000 0.508 267 R N -0.916 119.521 120.500 -0.105 0.000 2.575 267 R HA 0.646 4.954 4.340 -0.053 0.000 0.293 267 R C -1.583 174.637 176.300 -0.133 0.000 0.983 267 R CA -0.667 55.311 56.100 -0.204 0.000 0.887 267 R CB 1.618 31.665 30.300 -0.422 0.000 1.184 267 R HN 0.491 nan 8.270 nan 0.000 0.445 268 L N 5.292 126.445 121.223 -0.117 0.000 2.282 268 L HA 0.597 4.905 4.340 -0.053 0.000 0.288 268 L C -1.696 175.158 176.870 -0.028 0.000 1.033 268 L CA -0.321 54.490 54.840 -0.049 0.000 0.807 268 L CB 1.167 43.207 42.059 -0.032 0.000 1.209 268 L HN 0.609 nan 8.230 nan 0.000 0.423 269 L N 5.852 127.104 121.223 0.048 0.000 2.365 269 L HA 0.754 5.062 4.340 -0.053 0.000 0.273 269 L C -0.595 176.400 176.870 0.208 0.000 1.000 269 L CA -0.592 54.331 54.840 0.137 0.000 0.819 269 L CB 1.948 44.141 42.059 0.224 0.000 1.284 269 L HN 0.405 nan 8.230 nan 0.000 0.418 270 V N 1.836 121.807 119.914 0.093 0.000 2.735 270 V HA 0.962 5.051 4.120 -0.053 0.000 0.310 270 V C -1.066 174.842 176.094 -0.309 0.000 1.061 270 V CA -0.247 62.006 62.300 -0.078 0.000 0.913 270 V CB 1.934 33.724 31.823 -0.054 0.000 1.005 270 V HN 0.890 nan 8.190 nan 0.000 0.428 271 A N 4.918 127.325 122.820 -0.688 0.000 2.374 271 A HA 1.038 5.326 4.320 -0.053 0.000 0.305 271 A C -0.516 176.848 177.584 -0.368 0.000 1.053 271 A CA 0.009 51.695 52.037 -0.584 0.000 0.726 271 A CB 1.769 20.199 19.000 -0.949 0.000 1.229 271 A HN 2.086 nan 8.150 nan 0.000 0.431 272 A N 2.014 124.715 122.820 -0.198 0.000 2.587 272 A HA 0.850 5.139 4.320 -0.053 0.000 0.293 272 A C -0.649 176.888 177.584 -0.078 0.000 1.087 272 A CA -0.720 51.245 52.037 -0.122 0.000 0.692 272 A CB 1.314 20.262 19.000 -0.088 0.000 1.291 272 A HN 0.800 nan 8.150 nan 0.000 0.407 273 R N 0.110 120.577 120.500 -0.055 0.000 2.393 273 R HA 0.606 4.915 4.340 -0.053 0.000 0.310 273 R C -1.607 174.680 176.300 -0.023 0.000 0.968 273 R CA -0.513 55.567 56.100 -0.034 0.000 0.867 273 R CB 1.415 31.697 30.300 -0.030 0.000 1.124 273 R HN 0.500 nan 8.270 nan 0.000 0.450 274 L N 3.246 124.461 121.223 -0.013 0.000 2.301 274 L HA 0.380 4.688 4.340 -0.053 0.000 0.278 274 L C 0.969 177.838 176.870 -0.001 0.000 1.022 274 L CA 0.261 55.098 54.840 -0.006 0.000 0.854 274 L CB 1.485 43.544 42.059 -0.000 0.000 1.226 274 L HN 0.967 nan 8.230 nan 0.000 0.429 275 G N 2.425 111.222 108.800 -0.005 0.000 2.565 275 G HA2 -0.405 3.523 3.960 -0.053 0.000 0.295 275 G HA3 -0.405 3.523 3.960 -0.053 0.000 0.295 275 G C 0.814 175.706 174.900 -0.014 0.000 1.165 275 G CA 0.607 45.703 45.100 -0.006 0.000 0.977 275 G HN 0.634 nan 8.290 nan 0.000 0.546 276 T N -1.853 112.689 114.554 -0.019 0.000 3.060 276 T HA 0.402 4.720 4.350 -0.053 0.000 0.249 276 T C 1.007 175.685 174.700 -0.036 0.000 1.079 276 T CA 1.464 63.543 62.100 -0.036 0.000 1.013 276 T CB 0.132 68.964 68.868 -0.059 0.000 0.975 276 T HN 0.764 nan 8.240 nan 0.000 0.518 277 T N 3.144 117.692 114.554 -0.010 0.000 2.729 277 T HA 0.347 4.665 4.350 -0.053 0.000 0.296 277 T C -0.145 174.562 174.700 0.012 0.000 0.928 277 T CA -0.489 61.622 62.100 0.019 0.000 1.045 277 T CB 0.949 69.862 68.868 0.075 0.000 0.902 277 T HN 0.259 nan 8.240 nan 0.000 0.500 278 R N 3.872 124.376 120.500 0.008 0.000 2.221 278 R HA 0.498 4.806 4.340 -0.053 0.000 0.327 278 R C -0.777 175.524 176.300 0.003 0.000 1.033 278 R CA -0.468 55.626 56.100 -0.010 0.000 0.887 278 R CB 0.338 30.625 30.300 -0.022 0.000 1.057 278 R HN 0.579 nan 8.270 nan 0.000 0.455 279 L N 5.675 126.887 121.223 -0.019 0.000 2.334 279 L HA 0.551 4.859 4.340 -0.053 0.000 0.273 279 L C -0.547 176.301 176.870 -0.036 0.000 1.013 279 L CA -0.970 53.864 54.840 -0.011 0.000 0.816 279 L CB 1.726 43.778 42.059 -0.011 0.000 1.278 279 L HN 0.475 nan 8.230 nan 0.000 0.431 280 L N 1.531 122.751 121.223 -0.005 0.000 2.341 280 L HA 0.692 5.001 4.340 -0.053 0.000 0.267 280 L C -1.118 175.763 176.870 0.019 0.000 1.009 280 L CA -0.562 54.277 54.840 -0.001 0.000 0.819 280 L CB 2.195 44.291 42.059 0.061 0.000 1.323 280 L HN 0.532 nan 8.230 nan 0.000 0.425 281 D N 0.570 120.981 120.400 0.019 0.000 2.622 281 D HA 0.453 5.061 4.640 -0.053 0.000 0.255 281 D C -1.831 174.490 176.300 0.035 0.000 1.246 281 D CA -0.342 53.675 54.000 0.030 0.000 0.795 281 D CB 2.574 43.378 40.800 0.008 0.000 1.369 281 D HN 0.706 nan 8.370 nan 0.000 0.425 282 N N 0.145 118.857 118.700 0.019 0.000 2.823 282 N HA 0.653 5.362 4.740 -0.053 0.000 0.251 282 N C -1.742 173.730 175.510 -0.063 0.000 1.392 282 N CA -0.764 52.270 53.050 -0.028 0.000 0.864 282 N CB 1.660 40.115 38.487 -0.053 0.000 1.481 282 N HN 0.410 nan 8.380 nan 0.000 0.508 283 I N -0.433 120.070 120.570 -0.112 0.000 2.918 283 I HA 0.697 4.835 4.170 -0.053 0.000 0.301 283 I C -0.915 175.116 176.117 -0.144 0.000 1.312 283 I CA -1.110 60.132 61.300 -0.098 0.000 1.007 283 I CB 2.083 40.053 38.000 -0.049 0.000 1.281 283 I HN 0.972 nan 8.210 nan 0.000 0.440 284 A N 7.083 129.833 122.820 -0.117 0.000 2.511 284 A HA 0.502 4.790 4.320 -0.053 0.000 0.242 284 A C -0.666 176.862 177.584 -0.092 0.000 1.069 284 A CA 0.244 52.217 52.037 -0.106 0.000 0.763 284 A CB -0.028 18.934 19.000 -0.063 0.000 1.001 284 A HN 0.460 nan 8.150 nan 0.000 0.498 285 I N 2.379 122.897 120.570 -0.086 0.000 2.466 285 I HA 0.320 4.458 4.170 -0.053 0.000 0.289 285 I C -0.649 175.430 176.117 -0.062 0.000 1.026 285 I CA -0.457 60.797 61.300 -0.076 0.000 1.078 285 I CB 1.880 39.842 38.000 -0.064 0.000 1.249 285 I HN 0.621 nan 8.210 nan 0.000 0.429 286 E N 6.331 126.491 120.200 -0.066 0.000 2.129 286 E HA 0.419 4.737 4.350 -0.053 0.000 0.268 286 E C -0.418 176.156 176.600 -0.043 0.000 0.900 286 E CA -0.777 55.594 56.400 -0.049 0.000 0.755 286 E CB 2.426 32.096 29.700 -0.049 0.000 1.117 286 E HN 0.291 nan 8.360 nan 0.000 0.410 287 I N 2.041 122.592 120.570 -0.031 0.000 2.371 287 I HA 0.329 4.468 4.170 -0.053 0.000 0.290 287 I C 1.218 177.323 176.117 -0.019 0.000 1.028 287 I CA 0.584 61.870 61.300 -0.024 0.000 1.345 287 I CB -0.047 37.942 38.000 -0.019 0.000 1.407 287 I HN 0.677 nan 8.210 nan 0.000 0.501 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.928 3.960 -0.053 0.000 0.244 288 G HA3 0.000 3.928 3.960 -0.053 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925