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 3i4a_1_A DATA FIRST_RESID 8 DATA SEQUENCE AAFGRATHAV VRALPESLGQ HALRSAKGEE VDVARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVELPA DESLPDCVFV EDVAVVCEET ALITRPGAPS RRKEVDMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VADGLHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD IAANCIYLNI PNKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSMSELEK VDGLLTCCSV LINKK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.637 177.584 0.089 0.000 1.274 8 A CA 0.000 52.075 52.037 0.064 0.000 0.836 8 A CB 0.000 19.038 19.000 0.063 0.000 0.831 9 A N -0.091 122.781 122.820 0.087 0.000 2.425 9 A HA 0.550 4.875 4.320 0.008 0.000 0.242 9 A C -0.003 177.683 177.584 0.171 0.000 1.077 9 A CA -0.137 51.980 52.037 0.134 0.000 0.781 9 A CB -0.148 18.928 19.000 0.127 0.000 1.020 9 A HN 1.360 nan 8.150 nan 0.000 0.494 10 F N 1.760 121.775 119.950 0.109 0.000 2.541 10 F HA 0.424 4.956 4.527 0.008 0.000 0.378 10 F C 1.327 177.264 175.800 0.228 0.000 1.068 10 F CA 1.237 59.309 58.000 0.121 0.000 1.199 10 F CB 0.161 39.200 39.000 0.066 0.000 1.091 10 F HN 1.132 nan 8.300 nan 0.000 0.555 11 G N 3.900 112.333 108.800 -0.612 0.000 2.195 11 G HA2 -0.265 3.700 3.960 0.008 0.000 0.224 11 G HA3 -0.265 3.700 3.960 0.008 0.000 0.224 11 G C 0.188 174.916 174.900 -0.286 0.000 0.990 11 G CA -0.157 44.656 45.100 -0.478 0.000 0.639 11 G HN 0.812 nan 8.290 nan 0.000 0.514 12 R N 1.491 121.898 120.500 -0.154 0.000 2.449 12 R HA 0.673 5.018 4.340 0.008 0.000 0.296 12 R C 0.219 176.463 176.300 -0.093 0.000 1.047 12 R CA 0.750 56.791 56.100 -0.097 0.000 1.018 12 R CB 0.065 30.348 30.300 -0.028 0.000 0.962 12 R HN 1.179 nan 8.270 nan 0.000 0.428 13 A N 2.519 125.284 122.820 -0.091 0.000 2.498 13 A HA 0.532 4.857 4.320 0.008 0.000 0.298 13 A C 0.304 177.870 177.584 -0.030 0.000 1.075 13 A CA -0.045 51.958 52.037 -0.056 0.000 0.714 13 A CB 1.652 20.603 19.000 -0.082 0.000 1.299 13 A HN 0.846 nan 8.150 nan 0.000 0.407 14 T N -2.284 112.294 114.554 0.040 0.000 2.964 14 T HA 0.375 4.730 4.350 0.008 0.000 0.250 14 T C 0.243 174.883 174.700 -0.100 0.000 0.982 14 T CA 0.605 62.725 62.100 0.034 0.000 0.959 14 T CB -0.213 68.760 68.868 0.176 0.000 1.141 14 T HN 0.680 nan 8.240 nan 0.000 0.494 15 H N 0.606 119.651 119.070 -0.042 0.000 2.895 15 H HA 0.853 5.426 4.556 0.029 0.000 0.373 15 H C -0.883 174.423 175.328 -0.037 0.000 1.174 15 H CA -0.492 55.535 56.048 -0.034 0.000 1.144 15 H CB 1.989 31.739 29.762 -0.020 0.000 1.793 15 H HN 0.468 nan 8.280 nan 0.000 0.551 16 A N 1.404 124.271 122.820 0.078 0.000 2.414 16 A HA 0.642 4.967 4.320 0.008 0.000 0.306 16 A C -1.280 176.341 177.584 0.063 0.000 1.054 16 A CA -0.689 51.374 52.037 0.043 0.000 0.724 16 A CB 1.158 20.149 19.000 -0.015 0.000 1.267 16 A HN 0.419 nan 8.150 nan 0.000 0.418 17 V N 2.852 122.806 119.914 0.067 0.000 2.370 17 V HA 0.586 4.711 4.120 0.008 0.000 0.283 17 V C 0.186 176.333 176.094 0.089 0.000 1.023 17 V CA -0.374 61.968 62.300 0.070 0.000 0.857 17 V CB 0.826 32.684 31.823 0.058 0.000 0.985 17 V HN 1.103 nan 8.190 nan 0.000 0.443 18 V N 2.934 122.906 119.914 0.097 0.000 3.074 18 V HA 0.857 4.982 4.120 0.008 0.000 0.314 18 V C -0.637 175.533 176.094 0.127 0.000 1.117 18 V CA -1.109 61.276 62.300 0.141 0.000 1.014 18 V CB 2.200 34.120 31.823 0.161 0.000 1.057 18 V HN 0.878 nan 8.190 nan 0.000 0.438 19 R N 1.759 122.347 120.500 0.146 0.000 2.574 19 R HA 0.789 5.134 4.340 0.008 0.000 0.288 19 R C -0.322 175.950 176.300 -0.046 0.000 1.004 19 R CA -0.014 56.115 56.100 0.049 0.000 0.895 19 R CB 1.966 32.264 30.300 -0.003 0.000 1.191 19 R HN 1.405 nan 8.270 nan 0.000 0.444 20 A N 4.430 127.198 122.820 -0.086 0.000 2.477 20 A HA 0.296 4.621 4.320 0.008 0.000 0.246 20 A C -0.008 177.380 177.584 -0.326 0.000 1.078 20 A CA -0.435 51.455 52.037 -0.245 0.000 0.770 20 A CB -0.120 18.815 19.000 -0.110 0.000 1.011 20 A HN 0.676 nan 8.150 nan 0.000 0.494 21 L N 2.218 123.154 121.223 -0.480 0.000 2.397 21 L HA 0.593 4.938 4.340 0.008 0.000 0.271 21 L C -2.146 174.600 176.870 -0.207 0.000 1.148 21 L CA -1.432 53.193 54.840 -0.358 0.000 0.825 21 L CB -0.144 41.675 42.059 -0.399 0.000 1.117 21 L HN 0.429 nan 8.230 nan 0.000 0.456 22 P HA 0.135 nan 4.420 nan 0.000 0.279 22 P C -0.161 177.096 177.300 -0.072 0.000 1.252 22 P CA -0.355 62.688 63.100 -0.097 0.000 0.811 22 P CB 1.463 33.114 31.700 -0.082 0.000 1.035 23 E N 1.365 121.536 120.200 -0.048 0.000 2.204 23 E HA -0.152 4.203 4.350 0.008 0.000 0.195 23 E C 1.749 178.353 176.600 0.006 0.000 0.990 23 E CA 1.745 58.131 56.400 -0.023 0.000 0.821 23 E CB -0.687 29.003 29.700 -0.017 0.000 0.750 23 E HN 0.443 nan 8.360 nan 0.000 0.477 24 S N -0.241 115.457 115.700 -0.003 0.000 2.507 24 S HA -0.108 4.367 4.470 0.008 0.000 0.235 24 S C 1.947 176.614 174.600 0.111 0.000 0.988 24 S CA 0.669 58.894 58.200 0.041 0.000 0.944 24 S CB -0.413 62.738 63.200 -0.081 0.000 0.762 24 S HN 0.431 nan 8.310 nan 0.000 0.526 25 L N 1.592 122.838 121.223 0.039 0.000 2.141 25 L HA 0.106 4.451 4.340 0.008 0.000 0.209 25 L C 2.437 179.341 176.870 0.057 0.000 1.094 25 L CA 1.344 56.206 54.840 0.037 0.000 0.763 25 L CB -1.063 40.973 42.059 -0.039 0.000 0.908 25 L HN 0.431 nan 8.230 nan 0.000 0.437 26 G N -0.957 107.873 108.800 0.049 0.000 2.476 26 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 26 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 26 G C 1.445 176.356 174.900 0.018 0.000 1.164 26 G CA 0.758 45.878 45.100 0.033 0.000 0.768 26 G HN 0.441 nan 8.290 nan 0.000 0.560 27 Q N -1.266 118.548 119.800 0.023 0.000 2.280 27 Q HA 0.127 4.472 4.340 0.008 0.000 0.228 27 Q C 1.221 177.030 176.000 -0.319 0.000 0.857 27 Q CA 0.129 55.842 55.803 -0.149 0.000 0.939 27 Q CB 0.690 29.297 28.738 -0.218 0.000 1.114 27 Q HN 0.686 nan 8.270 nan 0.000 0.514 28 H N -1.208 117.869 119.070 0.012 0.000 3.058 28 H HA 0.366 4.927 4.556 0.008 0.000 0.266 28 H C 0.228 175.573 175.328 0.028 0.000 1.135 28 H CA 0.033 56.090 56.048 0.015 0.000 1.174 28 H CB 1.175 30.942 29.762 0.008 0.000 1.581 28 H HN -0.005 nan 8.280 nan 0.000 0.553 29 A N 2.425 125.321 122.820 0.126 0.000 2.488 29 A HA 0.263 4.588 4.320 0.008 0.000 0.249 29 A C 0.655 178.297 177.584 0.097 0.000 1.083 29 A CA -0.351 51.760 52.037 0.124 0.000 0.768 29 A CB 0.002 19.091 19.000 0.147 0.000 1.017 29 A HN 0.285 nan 8.150 nan 0.000 0.496 30 L N 2.899 124.180 121.223 0.097 0.000 2.514 30 L HA 0.234 4.579 4.340 0.008 0.000 0.280 30 L C 0.934 177.831 176.870 0.045 0.000 1.223 30 L CA 0.562 55.437 54.840 0.059 0.000 0.864 30 L CB -0.064 42.025 42.059 0.050 0.000 1.118 30 L HN 0.901 nan 8.230 nan 0.000 0.494 31 R N 0.681 121.192 120.500 0.018 0.000 2.510 31 R HA 0.251 4.596 4.340 0.008 0.000 0.287 31 R C 0.366 176.660 176.300 -0.010 0.000 1.084 31 R CA -0.266 55.837 56.100 0.005 0.000 0.934 31 R CB 1.294 31.604 30.300 0.018 0.000 1.201 31 R HN 0.646 nan 8.270 nan 0.000 0.431 32 S N 1.767 117.451 115.700 -0.027 0.000 2.402 32 S HA -0.094 4.381 4.470 0.008 0.000 0.233 32 S C 0.917 175.508 174.600 -0.015 0.000 1.030 32 S CA 0.934 59.117 58.200 -0.029 0.000 1.003 32 S CB -0.095 63.078 63.200 -0.045 0.000 0.813 32 S HN 0.837 nan 8.310 nan 0.000 0.477 33 A N 0.203 123.019 122.820 -0.008 0.000 2.527 33 A HA 0.786 5.111 4.320 0.008 0.000 0.293 33 A C -0.294 177.290 177.584 0.001 0.000 1.117 33 A CA -0.506 51.530 52.037 -0.002 0.000 0.723 33 A CB 0.776 19.777 19.000 0.001 0.000 1.313 33 A HN 0.643 nan 8.150 nan 0.000 0.411 34 K N -0.105 120.295 120.400 0.000 0.000 2.326 34 K HA 0.603 4.928 4.320 0.008 0.000 0.275 34 K C 0.577 177.180 176.600 0.004 0.000 1.018 34 K CA 0.346 56.633 56.287 0.000 0.000 0.962 34 K CB 0.533 33.032 32.500 -0.002 0.000 0.953 34 K HN 2.217 nan 8.250 nan 0.000 0.475 35 G N -0.061 108.742 108.800 0.005 0.000 3.039 35 G HA2 0.516 4.481 3.960 0.008 0.000 0.202 35 G HA3 0.516 4.481 3.960 0.008 0.000 0.202 35 G C -0.736 174.168 174.900 0.007 0.000 1.151 35 G CA 0.027 45.132 45.100 0.009 0.000 0.836 35 G HN 0.845 nan 8.290 nan 0.000 0.598 36 E N 0.142 120.347 120.200 0.009 0.000 2.267 36 E HA 0.418 4.773 4.350 0.008 0.000 0.258 36 E C -0.652 175.952 176.600 0.006 0.000 1.074 36 E CA -0.586 55.818 56.400 0.006 0.000 0.915 36 E CB 1.861 31.565 29.700 0.007 0.000 1.186 36 E HN 0.421 nan 8.360 nan 0.000 0.439 37 E N 0.588 120.790 120.200 0.004 0.000 2.413 37 E HA 0.088 4.443 4.350 0.008 0.000 0.263 37 E C -0.784 175.821 176.600 0.008 0.000 1.015 37 E CA -0.397 56.005 56.400 0.003 0.000 0.916 37 E CB 0.930 30.630 29.700 0.000 0.000 0.947 37 E HN 0.286 nan 8.360 nan 0.000 0.440 38 V N 4.740 124.660 119.914 0.010 0.000 2.432 38 V HA 0.011 4.136 4.120 0.008 0.000 0.271 38 V C 0.200 176.301 176.094 0.012 0.000 1.046 38 V CA -0.371 61.938 62.300 0.016 0.000 0.945 38 V CB 1.225 33.061 31.823 0.021 0.000 0.992 38 V HN 0.674 nan 8.190 nan 0.000 0.471 39 D N 4.568 124.976 120.400 0.013 0.000 2.422 39 D HA 0.134 4.779 4.640 0.008 0.000 0.227 39 D C 0.941 177.246 176.300 0.009 0.000 1.190 39 D CA -0.042 53.964 54.000 0.010 0.000 0.905 39 D CB 1.548 42.354 40.800 0.010 0.000 1.034 39 D HN 0.281 nan 8.370 nan 0.000 0.507 40 V N 4.102 124.019 119.914 0.004 0.000 2.490 40 V HA -0.220 3.905 4.120 0.008 0.000 0.250 40 V C 2.471 178.562 176.094 -0.005 0.000 1.061 40 V CA 1.841 64.138 62.300 -0.004 0.000 1.064 40 V CB -0.656 31.163 31.823 -0.007 0.000 0.670 40 V HN 0.634 nan 8.190 nan 0.000 0.461 41 A N 0.710 123.530 122.820 0.001 0.000 1.858 41 A HA -0.269 4.056 4.320 0.008 0.000 0.216 41 A C 2.338 179.928 177.584 0.010 0.000 1.190 41 A CA 2.239 54.279 52.037 0.003 0.000 0.617 41 A CB -0.541 18.462 19.000 0.005 0.000 0.827 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 R N 0.120 120.627 120.500 0.012 0.000 2.081 42 R HA -0.024 4.321 4.340 0.008 0.000 0.235 42 R C 2.078 178.393 176.300 0.026 0.000 1.131 42 R CA 1.895 58.006 56.100 0.019 0.000 0.960 42 R CB -0.822 29.488 30.300 0.017 0.000 0.856 42 R HN 0.401 nan 8.270 nan 0.000 0.436 43 A N -0.201 122.632 122.820 0.020 0.000 2.015 43 A HA -0.120 4.205 4.320 0.008 0.000 0.219 43 A C 2.002 179.603 177.584 0.028 0.000 1.163 43 A CA 1.650 53.701 52.037 0.023 0.000 0.646 43 A CB -0.439 18.564 19.000 0.005 0.000 0.806 43 A HN 0.440 nan 8.150 nan 0.000 0.448 44 E N -0.117 120.093 120.200 0.017 0.000 2.112 44 E HA -0.102 4.253 4.350 0.008 0.000 0.190 44 E C 2.099 178.739 176.600 0.066 0.000 0.979 44 E CA 1.095 57.509 56.400 0.024 0.000 0.814 44 E CB -0.148 29.552 29.700 -0.001 0.000 0.762 44 E HN 0.465 nan 8.360 nan 0.000 0.460 45 R N 0.519 121.048 120.500 0.049 0.000 2.070 45 R HA -0.099 4.246 4.340 0.008 0.000 0.232 45 R C 2.296 178.636 176.300 0.067 0.000 1.138 45 R CA 2.205 58.335 56.100 0.049 0.000 0.936 45 R CB -0.466 29.854 30.300 0.033 0.000 0.839 45 R HN 0.232 nan 8.270 nan 0.000 0.429 46 Q N -0.961 118.879 119.800 0.067 0.000 2.152 46 Q HA -0.254 4.091 4.340 0.008 0.000 0.206 46 Q C 2.089 178.150 176.000 0.101 0.000 0.985 46 Q CA 1.771 57.618 55.803 0.074 0.000 0.863 46 Q CB -0.376 28.400 28.738 0.063 0.000 0.904 46 Q HN 0.572 nan 8.270 nan 0.000 0.422 47 H N 0.760 119.837 119.070 0.012 0.000 2.389 47 H HA -0.062 4.499 4.556 0.008 0.000 0.299 47 H C 1.815 177.192 175.328 0.082 0.000 1.081 47 H CA 1.296 57.351 56.048 0.011 0.000 1.345 47 H CB 0.410 30.142 29.762 -0.050 0.000 1.393 47 H HN 0.355 nan 8.280 nan 0.000 0.520 48 Q N 0.081 119.962 119.800 0.135 0.000 2.167 48 Q HA -0.074 4.271 4.340 0.008 0.000 0.202 48 Q C 2.622 178.644 176.000 0.035 0.000 0.970 48 Q CA 0.767 56.619 55.803 0.082 0.000 0.855 48 Q CB 0.261 29.044 28.738 0.075 0.000 0.911 48 Q HN 0.476 nan 8.270 nan 0.000 0.438 49 L N -0.700 120.550 121.223 0.044 0.000 2.179 49 L HA -0.145 4.200 4.340 0.008 0.000 0.208 49 L C 2.316 179.199 176.870 0.022 0.000 1.096 49 L CA 0.834 55.689 54.840 0.025 0.000 0.779 49 L CB -0.427 41.650 42.059 0.030 0.000 0.922 49 L HN 0.225 nan 8.230 nan 0.000 0.443 50 Y N 0.547 120.783 120.300 -0.108 0.000 2.114 50 Y HA -0.246 4.308 4.550 0.007 0.000 0.284 50 Y C 2.409 178.213 175.900 -0.160 0.000 1.143 50 Y CA 1.805 59.821 58.100 -0.141 0.000 1.135 50 Y CB -0.249 38.099 38.460 -0.187 0.000 0.980 50 Y HN -0.177 nan 8.280 nan 0.000 0.499 51 V N 0.383 120.273 119.914 -0.040 0.000 2.490 51 V HA -0.255 3.870 4.120 0.008 0.000 0.250 51 V C 2.544 178.572 176.094 -0.109 0.000 1.061 51 V CA 1.807 64.046 62.300 -0.101 0.000 1.064 51 V CB -1.503 30.290 31.823 -0.051 0.000 0.670 51 V HN 0.674 nan 8.190 nan 0.000 0.461 52 G N -0.140 108.613 108.800 -0.078 0.000 2.402 52 G HA2 -0.174 3.791 3.960 0.008 0.000 0.216 52 G HA3 -0.174 3.791 3.960 0.008 0.000 0.216 52 G C 1.637 176.479 174.900 -0.097 0.000 1.162 52 G CA 1.150 46.210 45.100 -0.068 0.000 0.777 52 G HN 0.389 nan 8.290 nan 0.000 0.539 53 V N 1.096 120.930 119.914 -0.133 0.000 2.261 53 V HA -0.162 3.963 4.120 0.008 0.000 0.246 53 V C 2.922 178.912 176.094 -0.173 0.000 1.047 53 V CA 1.634 63.843 62.300 -0.152 0.000 1.015 53 V CB -0.598 31.113 31.823 -0.187 0.000 0.642 53 V HN 0.332 nan 8.190 nan 0.000 0.446 54 L N 0.216 121.300 121.223 -0.233 0.000 1.994 54 L HA -0.076 4.269 4.340 0.008 0.000 0.208 54 L C 2.578 179.358 176.870 -0.150 0.000 1.071 54 L CA 1.968 56.679 54.840 -0.215 0.000 0.745 54 L CB -1.140 40.761 42.059 -0.264 0.000 0.892 54 L HN 0.469 nan 8.230 nan 0.000 0.431 55 G N -1.476 107.248 108.800 -0.127 0.000 2.473 55 G HA2 -0.147 3.818 3.960 0.008 0.000 0.212 55 G HA3 -0.147 3.818 3.960 0.008 0.000 0.212 55 G C 1.695 176.544 174.900 -0.086 0.000 1.211 55 G CA 0.649 45.690 45.100 -0.098 0.000 0.813 55 G HN 0.244 nan 8.290 nan 0.000 0.541 56 S N 0.463 116.118 115.700 -0.075 0.000 2.335 56 S HA -0.076 4.399 4.470 0.008 0.000 0.216 56 S C 2.266 176.827 174.600 -0.065 0.000 1.032 56 S CA 1.768 59.931 58.200 -0.061 0.000 1.000 56 S CB -0.220 62.950 63.200 -0.049 0.000 0.928 56 S HN 0.341 nan 8.310 nan 0.000 0.434 57 K N 1.314 121.671 120.400 -0.072 0.000 2.097 57 K HA 0.132 4.457 4.320 0.008 0.000 0.205 57 K C 1.477 178.033 176.600 -0.074 0.000 1.050 57 K CA 1.292 57.539 56.287 -0.068 0.000 0.938 57 K CB -0.315 32.143 32.500 -0.070 0.000 0.718 57 K HN 0.313 nan 8.250 nan 0.000 0.442 58 L N -1.179 119.988 121.223 -0.092 0.000 2.640 58 L HA 0.276 4.622 4.340 0.008 0.000 0.230 58 L C 0.979 177.790 176.870 -0.098 0.000 1.123 58 L CA 0.367 55.148 54.840 -0.099 0.000 0.900 58 L CB 0.156 42.141 42.059 -0.124 0.000 1.146 58 L HN 0.570 nan 8.230 nan 0.000 0.484 59 G N 0.724 109.468 108.800 -0.093 0.000 2.179 59 G HA2 -0.276 3.689 3.960 0.008 0.000 0.260 59 G HA3 -0.276 3.689 3.960 0.008 0.000 0.260 59 G C 0.363 175.192 174.900 -0.117 0.000 0.977 59 G CA -0.160 44.884 45.100 -0.093 0.000 0.641 59 G HN 0.213 nan 8.290 nan 0.000 0.533 60 L N 0.904 122.051 121.223 -0.128 0.000 2.453 60 L HA 0.213 4.558 4.340 0.008 0.000 0.272 60 L C 0.730 177.492 176.870 -0.180 0.000 1.182 60 L CA -0.354 54.394 54.840 -0.154 0.000 0.858 60 L CB 0.613 42.592 42.059 -0.132 0.000 1.120 60 L HN 0.131 nan 8.230 nan 0.000 0.474 61 Q N 2.996 122.617 119.800 -0.298 0.000 2.281 61 Q HA 0.184 4.529 4.340 0.008 0.000 0.267 61 Q C -0.611 175.298 176.000 -0.151 0.000 1.053 61 Q CA -0.038 55.585 55.803 -0.299 0.000 0.905 61 Q CB 1.204 29.582 28.738 -0.600 0.000 1.195 61 Q HN 0.314 nan 8.270 nan 0.000 0.398 62 V N 3.809 123.680 119.914 -0.072 0.000 2.394 62 V HA 0.239 4.364 4.120 0.008 0.000 0.282 62 V C 0.173 176.280 176.094 0.022 0.000 1.031 62 V CA -0.719 61.570 62.300 -0.017 0.000 0.881 62 V CB 1.771 33.578 31.823 -0.027 0.000 0.982 62 V HN 0.417 nan 8.190 nan 0.000 0.451 63 V N 5.286 125.232 119.914 0.053 0.000 2.368 63 V HA 0.297 4.422 4.120 0.008 0.000 0.266 63 V C 0.246 176.371 176.094 0.052 0.000 1.045 63 V CA -0.436 61.898 62.300 0.056 0.000 0.899 63 V CB 0.675 32.538 31.823 0.067 0.000 1.006 63 V HN 0.913 nan 8.190 nan 0.000 0.470 64 E N 5.742 125.969 120.200 0.046 0.000 2.073 64 E HA 0.461 4.816 4.350 0.008 0.000 0.269 64 E C -0.834 175.791 176.600 0.042 0.000 0.917 64 E CA -0.421 56.012 56.400 0.055 0.000 0.757 64 E CB 1.543 31.276 29.700 0.054 0.000 1.111 64 E HN 0.572 nan 8.360 nan 0.000 0.410 65 L N 4.508 125.756 121.223 0.041 0.000 2.418 65 L HA 0.363 4.708 4.340 0.008 0.000 0.265 65 L C -1.864 175.010 176.870 0.007 0.000 1.143 65 L CA -2.140 52.712 54.840 0.021 0.000 0.809 65 L CB 0.184 42.254 42.059 0.019 0.000 1.124 65 L HN 0.267 nan 8.230 nan 0.000 0.456 66 P HA 0.103 nan 4.420 nan 0.000 0.276 66 P C -0.772 176.508 177.300 -0.033 0.000 1.230 66 P CA -0.406 62.684 63.100 -0.017 0.000 0.776 66 P CB 0.991 32.684 31.700 -0.013 0.000 0.888 67 A N 3.018 125.808 122.820 -0.051 0.000 2.524 67 A HA 0.099 4.424 4.320 0.008 0.000 0.250 67 A C 0.404 177.955 177.584 -0.054 0.000 1.078 67 A CA 0.131 52.125 52.037 -0.071 0.000 0.761 67 A CB -0.412 18.532 19.000 -0.092 0.000 1.012 67 A HN 0.527 nan 8.150 nan 0.000 0.500 68 D N 1.884 122.252 120.400 -0.053 0.000 2.198 68 D HA 0.185 4.830 4.640 0.008 0.000 0.245 68 D C 0.629 176.898 176.300 -0.052 0.000 1.079 68 D CA -0.375 53.598 54.000 -0.044 0.000 0.854 68 D CB 0.995 41.775 40.800 -0.034 0.000 1.148 68 D HN 0.517 nan 8.370 nan 0.000 0.456 69 E N 1.350 121.518 120.200 -0.052 0.000 2.152 69 E HA -0.113 4.242 4.350 0.008 0.000 0.192 69 E C 1.679 178.235 176.600 -0.074 0.000 0.983 69 E CA 0.612 56.974 56.400 -0.064 0.000 0.818 69 E CB -0.098 29.563 29.700 -0.065 0.000 0.758 69 E HN 0.545 nan 8.360 nan 0.000 0.467 70 S N 0.095 115.759 115.700 -0.060 0.000 2.607 70 S HA 0.008 4.483 4.470 0.008 0.000 0.224 70 S C 0.995 175.572 174.600 -0.038 0.000 0.969 70 S CA 0.083 58.249 58.200 -0.058 0.000 0.927 70 S CB -0.270 62.905 63.200 -0.042 0.000 0.772 70 S HN 0.078 nan 8.310 nan 0.000 0.533 71 L N 1.123 122.327 121.223 -0.032 0.000 2.502 71 L HA 0.420 4.765 4.340 0.008 0.000 0.247 71 L C -2.187 174.674 176.870 -0.014 0.000 1.180 71 L CA -2.096 52.736 54.840 -0.013 0.000 0.956 71 L CB 1.345 43.398 42.059 -0.010 0.000 1.282 71 L HN -0.064 nan 8.230 nan 0.000 0.470 72 P HA -0.206 nan 4.420 nan 0.000 0.218 72 P C 0.555 177.861 177.300 0.010 0.000 1.150 72 P CA 1.427 64.540 63.100 0.021 0.000 0.841 72 P CB 0.231 31.983 31.700 0.087 0.000 0.784 73 D N -1.957 118.470 120.400 0.045 0.000 2.388 73 D HA 0.019 4.664 4.640 0.008 0.000 0.221 73 D C 1.355 177.655 176.300 -0.001 0.000 1.133 73 D CA 0.103 54.160 54.000 0.096 0.000 0.831 73 D CB -0.360 40.600 40.800 0.267 0.000 0.962 73 D HN 0.274 nan 8.370 nan 0.000 0.502 74 C N -1.181 118.077 119.300 -0.069 0.000 2.419 74 C HA -0.027 4.438 4.460 0.008 0.000 0.283 74 C C 2.431 177.341 174.990 -0.134 0.000 1.373 74 C CA -0.096 58.882 59.018 -0.068 0.000 1.781 74 C CB -1.391 26.310 27.740 -0.064 0.000 1.886 74 C HN 0.177 nan 8.230 nan 0.000 0.520 75 V N 0.219 119.939 119.914 -0.324 0.000 2.809 75 V HA 0.139 4.264 4.120 0.008 0.000 0.256 75 V C 0.944 176.838 176.094 -0.334 0.000 1.080 75 V CA 0.856 62.911 62.300 -0.409 0.000 1.102 75 V CB -0.740 30.697 31.823 -0.645 0.000 0.705 75 V HN 0.611 nan 8.190 nan 0.000 0.475 76 F N 0.862 120.816 119.950 0.006 0.000 2.626 76 F HA 0.234 4.765 4.527 0.007 0.000 0.353 76 F C 1.472 177.284 175.800 0.019 0.000 1.230 76 F CA -0.029 57.980 58.000 0.014 0.000 1.298 76 F CB 0.240 39.252 39.000 0.020 0.000 1.670 76 F HN 0.114 nan 8.300 nan 0.000 0.633 77 V N -1.370 118.637 119.914 0.154 0.000 2.667 77 V HA -0.200 3.925 4.120 0.008 0.000 0.252 77 V C 2.018 178.169 176.094 0.095 0.000 1.065 77 V CA 1.794 64.156 62.300 0.104 0.000 1.083 77 V CB -0.606 31.269 31.823 0.086 0.000 0.692 77 V HN 0.671 nan 8.190 nan 0.000 0.468 78 E N 1.167 121.432 120.200 0.108 0.000 2.097 78 E HA -0.321 4.034 4.350 0.008 0.000 0.196 78 E C 1.730 178.346 176.600 0.027 0.000 1.000 78 E CA 2.040 58.480 56.400 0.065 0.000 0.804 78 E CB -0.317 29.417 29.700 0.056 0.000 0.740 78 E HN 0.666 nan 8.360 nan 0.000 0.454 79 D N 0.028 120.446 120.400 0.030 0.000 2.350 79 D HA -0.103 4.542 4.640 0.008 0.000 0.216 79 D C 1.786 178.093 176.300 0.012 0.000 0.968 79 D CA 1.151 55.140 54.000 -0.019 0.000 0.894 79 D CB 0.465 41.258 40.800 -0.013 0.000 0.909 79 D HN 0.337 nan 8.370 nan 0.000 0.520 80 V N -2.816 117.119 119.914 0.036 0.000 3.650 80 V HA 0.577 4.702 4.120 0.008 0.000 0.271 80 V C 0.625 176.735 176.094 0.026 0.000 1.281 80 V CA 0.101 62.421 62.300 0.032 0.000 1.120 80 V CB -0.139 31.708 31.823 0.039 0.000 0.856 80 V HN 0.073 nan 8.190 nan 0.000 0.443 81 A N -0.482 122.356 122.820 0.030 0.000 2.589 81 A HA 0.775 5.100 4.320 0.008 0.000 0.296 81 A C -1.274 176.339 177.584 0.048 0.000 1.062 81 A CA -0.377 51.682 52.037 0.037 0.000 0.686 81 A CB 2.050 21.072 19.000 0.037 0.000 1.282 81 A HN 0.448 nan 8.150 nan 0.000 0.404 82 V N 1.992 121.951 119.914 0.075 0.000 2.409 82 V HA 0.471 4.596 4.120 0.008 0.000 0.290 82 V C -0.479 175.687 176.094 0.119 0.000 1.017 82 V CA -0.565 61.792 62.300 0.096 0.000 0.841 82 V CB 1.378 33.283 31.823 0.137 0.000 1.003 82 V HN 0.728 nan 8.190 nan 0.000 0.426 83 V N 3.972 123.889 119.914 0.006 0.000 2.427 83 V HA 0.491 4.616 4.120 0.008 0.000 0.286 83 V C -0.093 175.828 176.094 -0.288 0.000 1.034 83 V CA -0.353 61.919 62.300 -0.046 0.000 0.893 83 V CB 1.618 33.423 31.823 -0.029 0.000 0.982 83 V HN 0.988 nan 8.190 nan 0.000 0.452 84 C N 4.959 124.010 119.300 -0.415 0.000 2.481 84 C HA 0.623 5.088 4.460 0.008 0.000 0.324 84 C C 0.627 175.471 174.990 -0.244 0.000 1.170 84 C CA -0.199 58.420 59.018 -0.665 0.000 1.361 84 C CB -0.214 26.654 27.740 -1.454 0.000 1.977 84 C HN 1.128 nan 8.230 nan 0.000 0.459 85 E N 2.063 122.184 120.200 -0.132 0.000 3.221 85 E HA -0.349 4.006 4.350 0.008 0.000 0.410 85 E C 0.417 177.025 176.600 0.014 0.000 1.531 85 E CA 2.030 58.435 56.400 0.008 0.000 1.285 85 E CB -0.730 29.021 29.700 0.086 0.000 1.542 85 E HN 0.936 nan 8.360 nan 0.000 0.482 86 E N 0.724 120.953 120.200 0.048 0.000 2.548 86 E HA 0.242 4.597 4.350 0.008 0.000 0.206 86 E C -0.429 176.210 176.600 0.065 0.000 1.005 86 E CA 0.033 56.456 56.400 0.039 0.000 0.951 86 E CB 0.965 30.685 29.700 0.032 0.000 1.035 86 E HN 0.083 nan 8.360 nan 0.000 0.470 87 T N 1.420 116.049 114.554 0.125 0.000 2.824 87 T HA 0.588 4.943 4.350 0.008 0.000 0.280 87 T C -0.605 174.241 174.700 0.242 0.000 0.995 87 T CA -0.600 61.621 62.100 0.201 0.000 1.009 87 T CB 1.628 70.703 68.868 0.345 0.000 0.955 87 T HN 0.229 nan 8.240 nan 0.000 0.452 88 A N 3.105 126.020 122.820 0.158 0.000 2.310 88 A HA 0.648 4.973 4.320 0.008 0.000 0.304 88 A C -0.659 176.981 177.584 0.093 0.000 1.231 88 A CA -0.683 51.435 52.037 0.136 0.000 0.799 88 A CB 0.424 19.460 19.000 0.059 0.000 1.162 88 A HN 0.716 nan 8.150 nan 0.000 0.486 89 L N 4.772 126.083 121.223 0.146 0.000 2.283 89 L HA 0.396 4.741 4.340 0.008 0.000 0.287 89 L C -0.552 176.324 176.870 0.010 0.000 1.073 89 L CA -0.186 54.651 54.840 -0.004 0.000 0.822 89 L CB 0.199 42.215 42.059 -0.072 0.000 1.186 89 L HN 0.545 nan 8.230 nan 0.000 0.436 90 I N 5.273 125.833 120.570 -0.017 0.000 2.322 90 I HA 0.147 4.322 4.170 0.008 0.000 0.292 90 I C 0.993 177.100 176.117 -0.016 0.000 1.060 90 I CA -0.026 61.269 61.300 -0.007 0.000 1.309 90 I CB 0.721 38.715 38.000 -0.010 0.000 1.415 90 I HN 0.743 nan 8.210 nan 0.000 0.492 91 T N 4.721 119.272 114.554 -0.006 0.000 2.770 91 T HA 0.357 4.712 4.350 0.008 0.000 0.281 91 T C 0.335 175.032 174.700 -0.005 0.000 0.981 91 T CA -0.708 61.386 62.100 -0.010 0.000 0.955 91 T CB 1.420 70.286 68.868 -0.004 0.000 1.060 91 T HN 0.611 nan 8.240 nan 0.000 0.531 92 R N 1.420 121.917 120.500 -0.004 0.000 2.402 92 R HA 0.365 4.710 4.340 0.008 0.000 0.290 92 R C -2.761 173.546 176.300 0.013 0.000 1.321 92 R CA -2.203 53.898 56.100 0.002 0.000 1.283 92 R CB 0.605 30.903 30.300 -0.004 0.000 1.111 92 R HN 0.473 nan 8.270 nan 0.000 0.578 93 P HA -0.049 nan 4.420 nan 0.000 0.267 93 P C 0.670 177.994 177.300 0.040 0.000 1.195 93 P CA 0.424 63.545 63.100 0.036 0.000 0.773 93 P CB 0.795 32.523 31.700 0.046 0.000 0.837 94 G N 1.709 110.542 108.800 0.055 0.000 2.432 94 G HA2 -0.106 3.859 3.960 0.008 0.000 0.219 94 G HA3 -0.106 3.859 3.960 0.008 0.000 0.219 94 G C 0.493 175.417 174.900 0.040 0.000 1.135 94 G CA 0.667 45.796 45.100 0.048 0.000 0.767 94 G HN 0.742 nan 8.290 nan 0.000 0.550 95 A N 0.857 123.706 122.820 0.048 0.000 2.350 95 A HA 0.597 4.922 4.320 0.008 0.000 0.293 95 A C -0.875 176.731 177.584 0.036 0.000 1.231 95 A CA -1.121 50.941 52.037 0.042 0.000 0.883 95 A CB 0.981 20.012 19.000 0.052 0.000 1.133 95 A HN 0.086 nan 8.150 nan 0.000 0.533 96 P HA -0.212 nan 4.420 nan 0.000 0.216 96 P C 1.642 178.957 177.300 0.025 0.000 1.150 96 P CA 2.073 65.187 63.100 0.023 0.000 0.843 96 P CB 0.112 31.823 31.700 0.019 0.000 0.787 97 S N -1.318 114.399 115.700 0.029 0.000 2.547 97 S HA -0.040 4.435 4.470 0.008 0.000 0.235 97 S C 1.623 176.243 174.600 0.034 0.000 0.980 97 S CA 0.568 58.785 58.200 0.029 0.000 0.941 97 S CB -0.721 62.500 63.200 0.034 0.000 0.763 97 S HN 0.165 nan 8.310 nan 0.000 0.532 98 R N 0.176 120.700 120.500 0.040 0.000 2.362 98 R HA 0.317 4.662 4.340 0.008 0.000 0.227 98 R C 1.713 178.035 176.300 0.037 0.000 0.905 98 R CA -0.141 55.988 56.100 0.048 0.000 1.067 98 R CB 0.076 30.417 30.300 0.069 0.000 1.078 98 R HN 0.364 nan 8.270 nan 0.000 0.516 99 R N 0.514 121.030 120.500 0.027 0.000 2.236 99 R HA 0.013 4.358 4.340 0.008 0.000 0.208 99 R C 1.301 177.610 176.300 0.015 0.000 1.036 99 R CA 0.840 56.952 56.100 0.020 0.000 1.001 99 R CB 0.167 30.477 30.300 0.015 0.000 0.896 99 R HN -0.008 nan 8.270 nan 0.000 0.464 100 K N 0.326 120.734 120.400 0.013 0.000 2.444 100 K HA -0.011 4.314 4.320 0.008 0.000 0.193 100 K C 0.924 177.528 176.600 0.008 0.000 1.024 100 K CA 0.419 56.711 56.287 0.008 0.000 1.077 100 K CB 0.414 32.917 32.500 0.004 0.000 0.833 100 K HN 0.250 nan 8.250 nan 0.000 0.517 101 E N 0.220 120.428 120.200 0.014 0.000 2.216 101 E HA -0.090 4.265 4.350 0.008 0.000 0.192 101 E C 1.711 178.320 176.600 0.015 0.000 0.988 101 E CA 0.431 56.840 56.400 0.015 0.000 0.834 101 E CB 0.107 29.823 29.700 0.027 0.000 0.772 101 E HN -0.023 nan 8.360 nan 0.000 0.479 102 V N 2.500 122.423 119.914 0.015 0.000 2.363 102 V HA -0.328 3.797 4.120 0.008 0.000 0.254 102 V C 1.727 177.825 176.094 0.007 0.000 1.074 102 V CA 2.119 64.426 62.300 0.012 0.000 1.069 102 V CB -0.411 31.416 31.823 0.008 0.000 0.659 102 V HN 0.288 nan 8.190 nan 0.000 0.455 103 D N -0.930 119.473 120.400 0.005 0.000 2.097 103 D HA -0.195 4.450 4.640 0.008 0.000 0.197 103 D C 2.011 178.313 176.300 0.003 0.000 0.984 103 D CA 1.828 55.830 54.000 0.002 0.000 0.826 103 D CB -0.191 40.609 40.800 0.000 0.000 0.973 103 D HN 0.477 nan 8.370 nan 0.000 0.460 104 M N -0.229 119.373 119.600 0.004 0.000 2.419 104 M HA -0.041 4.444 4.480 0.008 0.000 0.264 104 M C 1.893 178.198 176.300 0.008 0.000 1.082 104 M CA 0.695 55.998 55.300 0.004 0.000 1.119 104 M CB 0.178 32.780 32.600 0.002 0.000 1.398 104 M HN -0.092 nan 8.290 nan 0.000 0.453 105 M N 0.442 120.049 119.600 0.011 0.000 2.098 105 M HA -0.090 4.395 4.480 0.008 0.000 0.262 105 M C 2.020 178.326 176.300 0.011 0.000 1.072 105 M CA 1.782 57.092 55.300 0.016 0.000 1.133 105 M CB -0.605 32.008 32.600 0.021 0.000 1.344 105 M HN 0.111 nan 8.290 nan 0.000 0.414 106 K N 1.055 121.459 120.400 0.008 0.000 2.015 106 K HA -0.277 4.048 4.320 0.008 0.000 0.216 106 K C 1.768 178.368 176.600 0.001 0.000 1.052 106 K CA 2.590 58.879 56.287 0.003 0.000 0.937 106 K CB -0.785 31.715 32.500 -0.000 0.000 0.719 106 K HN 0.780 nan 8.250 nan 0.000 0.446 107 E N -0.562 119.639 120.200 0.002 0.000 2.265 107 E HA -0.124 4.231 4.350 0.008 0.000 0.196 107 E C 1.602 178.203 176.600 0.002 0.000 0.996 107 E CA 1.168 57.568 56.400 0.001 0.000 0.832 107 E CB -0.124 29.576 29.700 0.001 0.000 0.756 107 E HN 0.343 nan 8.360 nan 0.000 0.491 108 A N 0.998 123.821 122.820 0.005 0.000 2.044 108 A HA 0.183 4.508 4.320 0.008 0.000 0.213 108 A C 2.111 179.695 177.584 0.000 0.000 1.169 108 A CA 0.084 52.125 52.037 0.006 0.000 0.724 108 A CB -0.209 18.799 19.000 0.014 0.000 0.840 108 A HN 0.247 nan 8.150 nan 0.000 0.463 109 L N -0.143 121.080 121.223 -0.001 0.000 2.291 109 L HA -0.112 4.233 4.340 0.008 0.000 0.214 109 L C 2.279 179.141 176.870 -0.014 0.000 1.120 109 L CA 0.912 55.747 54.840 -0.008 0.000 0.799 109 L CB -0.329 41.731 42.059 0.001 0.000 0.925 109 L HN 0.480 nan 8.230 nan 0.000 0.446 110 E N 0.393 120.588 120.200 -0.009 0.000 2.152 110 E HA -0.189 4.166 4.350 0.008 0.000 0.192 110 E C 2.327 178.919 176.600 -0.014 0.000 0.983 110 E CA 1.306 57.700 56.400 -0.010 0.000 0.818 110 E CB -0.105 29.591 29.700 -0.007 0.000 0.758 110 E HN 0.496 nan 8.360 nan 0.000 0.467 111 K N 1.285 121.678 120.400 -0.012 0.000 2.432 111 K HA 0.063 4.388 4.320 0.008 0.000 0.196 111 K C 1.762 178.345 176.600 -0.027 0.000 1.038 111 K CA 0.471 56.751 56.287 -0.012 0.000 0.986 111 K CB -0.498 32.000 32.500 -0.002 0.000 0.782 111 K HN 0.067 nan 8.250 nan 0.000 0.485 112 L N -0.348 120.847 121.223 -0.046 0.000 2.607 112 L HA 0.091 4.436 4.340 0.008 0.000 0.228 112 L C 0.101 176.921 176.870 -0.083 0.000 1.123 112 L CA -0.060 54.723 54.840 -0.096 0.000 0.890 112 L CB 0.178 42.152 42.059 -0.141 0.000 1.103 112 L HN 0.371 nan 8.230 nan 0.000 0.468 113 Q N -0.505 119.267 119.800 -0.046 0.000 2.503 113 Q HA -0.191 4.154 4.340 0.008 0.000 0.267 113 Q C -0.593 175.391 176.000 -0.027 0.000 1.030 113 Q CA 0.584 56.368 55.803 -0.032 0.000 1.041 113 Q CB -1.780 26.939 28.738 -0.031 0.000 1.406 113 Q HN 0.218 nan 8.270 nan 0.000 0.524 114 L N 0.848 122.055 121.223 -0.027 0.000 2.418 114 L HA 0.273 4.618 4.340 0.008 0.000 0.265 114 L C 0.708 177.579 176.870 0.002 0.000 1.143 114 L CA 0.067 54.900 54.840 -0.012 0.000 0.809 114 L CB 0.577 42.630 42.059 -0.010 0.000 1.124 114 L HN 0.106 nan 8.230 nan 0.000 0.456 115 N N 3.341 122.051 118.700 0.017 0.000 2.402 115 N HA 0.236 4.981 4.740 0.008 0.000 0.252 115 N C -0.602 174.917 175.510 0.015 0.000 1.118 115 N CA 0.067 53.127 53.050 0.017 0.000 0.945 115 N CB 0.509 39.014 38.487 0.030 0.000 1.147 115 N HN 0.390 nan 8.380 nan 0.000 0.495 116 I N 2.030 122.599 120.570 -0.002 0.000 2.331 116 I HA 0.215 4.390 4.170 0.008 0.000 0.292 116 I C -0.069 176.029 176.117 -0.033 0.000 0.998 116 I CA -0.692 60.601 61.300 -0.010 0.000 1.267 116 I CB 1.297 39.291 38.000 -0.010 0.000 1.386 116 I HN 0.017 nan 8.210 nan 0.000 0.476 117 V N 6.109 125.989 119.914 -0.056 0.000 2.444 117 V HA 0.345 4.471 4.120 0.008 0.000 0.294 117 V C -0.221 175.826 176.094 -0.080 0.000 1.022 117 V CA -0.798 61.450 62.300 -0.087 0.000 0.850 117 V CB 1.615 33.344 31.823 -0.156 0.000 0.992 117 V HN 0.651 nan 8.190 nan 0.000 0.426 118 E N 3.853 124.015 120.200 -0.063 0.000 2.216 118 E HA 0.418 4.773 4.350 0.008 0.000 0.279 118 E C -0.487 176.079 176.600 -0.056 0.000 0.997 118 E CA -0.649 55.721 56.400 -0.050 0.000 0.817 118 E CB 2.267 31.947 29.700 -0.033 0.000 1.096 118 E HN 0.657 nan 8.360 nan 0.000 0.393 119 M N 4.554 124.124 119.600 -0.050 0.000 2.435 119 M HA 0.104 4.589 4.480 0.008 0.000 0.344 119 M C 0.235 176.516 176.300 -0.032 0.000 1.329 119 M CA -0.108 55.164 55.300 -0.048 0.000 1.320 119 M CB 0.122 32.694 32.600 -0.047 0.000 1.309 119 M HN 0.219 nan 8.290 nan 0.000 0.451 120 K N 1.200 121.581 120.400 -0.031 0.000 2.334 120 K HA 0.056 4.381 4.320 0.008 0.000 0.195 120 K C 0.076 176.665 176.600 -0.019 0.000 1.045 120 K CA 0.260 56.533 56.287 -0.022 0.000 1.004 120 K CB 0.073 32.559 32.500 -0.022 0.000 0.837 120 K HN 0.675 nan 8.250 nan 0.000 0.510 121 D N 3.298 123.684 120.400 -0.023 0.000 2.659 121 D HA -0.147 4.498 4.640 0.008 0.000 0.264 121 D C 1.047 177.339 176.300 -0.013 0.000 1.329 121 D CA 0.412 54.401 54.000 -0.019 0.000 0.963 121 D CB 0.456 41.243 40.800 -0.023 0.000 1.136 121 D HN 0.243 nan 8.370 nan 0.000 0.554 122 E N 3.645 123.839 120.200 -0.009 0.000 2.333 122 E HA -0.252 4.103 4.350 0.008 0.000 0.200 122 E C 0.428 177.027 176.600 -0.003 0.000 1.010 122 E CA 0.952 57.349 56.400 -0.005 0.000 0.841 122 E CB 0.211 29.909 29.700 -0.004 0.000 0.757 122 E HN 0.488 nan 8.360 nan 0.000 0.508 123 N N -0.061 118.637 118.700 -0.004 0.000 2.388 123 N HA 0.069 4.814 4.740 0.008 0.000 0.176 123 N C 0.035 175.544 175.510 -0.001 0.000 1.062 123 N CA 0.591 53.640 53.050 -0.002 0.000 0.895 123 N CB 0.587 39.073 38.487 -0.002 0.000 1.018 123 N HN 0.068 nan 8.380 nan 0.000 0.456 124 A N 1.356 124.173 122.820 -0.005 0.000 2.301 124 A HA 0.510 4.835 4.320 0.008 0.000 0.298 124 A C 0.415 177.997 177.584 -0.003 0.000 1.185 124 A CA -0.233 51.800 52.037 -0.007 0.000 0.830 124 A CB 0.364 19.354 19.000 -0.017 0.000 1.112 124 A HN 0.173 nan 8.150 nan 0.000 0.508 125 T N -0.053 114.503 114.554 0.003 0.000 2.906 125 T HA 0.716 5.071 4.350 0.008 0.000 0.295 125 T C -0.884 173.824 174.700 0.012 0.000 1.061 125 T CA -0.655 61.451 62.100 0.010 0.000 1.000 125 T CB 1.282 70.161 68.868 0.019 0.000 1.103 125 T HN 1.079 nan 8.240 nan 0.000 0.486 126 L N 1.678 122.909 121.223 0.013 0.000 2.676 126 L HA 0.475 4.820 4.340 0.008 0.000 0.262 126 L C -1.903 174.973 176.870 0.009 0.000 0.932 126 L CA -0.570 54.277 54.840 0.011 0.000 0.932 126 L CB 1.934 43.989 42.059 -0.007 0.000 1.355 126 L HN 0.698 nan 8.230 nan 0.000 0.421 127 D N 2.772 123.178 120.400 0.010 0.000 2.225 127 D HA 0.368 5.013 4.640 0.008 0.000 0.248 127 D C 1.032 177.259 176.300 -0.121 0.000 1.096 127 D CA 0.477 54.446 54.000 -0.052 0.000 0.863 127 D CB 2.239 43.011 40.800 -0.047 0.000 1.156 127 D HN 0.689 nan 8.370 nan 0.000 0.450 128 G N 2.129 110.866 108.800 -0.106 0.000 2.469 128 G HA2 -0.249 3.716 3.960 0.008 0.000 0.220 128 G HA3 -0.249 3.716 3.960 0.008 0.000 0.220 128 G C 1.474 176.288 174.900 -0.143 0.000 1.136 128 G CA 0.882 45.935 45.100 -0.078 0.000 0.759 128 G HN 0.583 nan 8.290 nan 0.000 0.562 129 G N 0.064 108.653 108.800 -0.352 0.000 2.470 129 G HA2 -0.122 3.843 3.960 0.008 0.000 0.220 129 G HA3 -0.122 3.843 3.960 0.008 0.000 0.220 129 G C 1.299 176.034 174.900 -0.274 0.000 1.121 129 G CA 0.924 45.773 45.100 -0.419 0.000 0.766 129 G HN 0.351 nan 8.290 nan 0.000 0.553 130 D N -0.157 120.111 120.400 -0.222 0.000 2.349 130 D HA 0.066 4.711 4.640 0.008 0.000 0.224 130 D C 0.353 176.672 176.300 0.032 0.000 1.029 130 D CA 0.244 54.232 54.000 -0.021 0.000 0.879 130 D CB 0.614 41.447 40.800 0.056 0.000 0.906 130 D HN 0.081 nan 8.370 nan 0.000 0.528 131 V N 1.984 121.921 119.914 0.037 0.000 2.384 131 V HA 0.267 4.392 4.120 0.008 0.000 0.287 131 V C -0.163 176.039 176.094 0.180 0.000 1.020 131 V CA -0.879 61.508 62.300 0.145 0.000 0.850 131 V CB 2.054 33.974 31.823 0.162 0.000 0.987 131 V HN -0.097 nan 8.190 nan 0.000 0.436 132 L N 5.997 127.365 121.223 0.241 0.000 2.287 132 L HA 0.648 4.993 4.340 0.008 0.000 0.287 132 L C -1.103 175.920 176.870 0.255 0.000 1.022 132 L CA -0.179 54.790 54.840 0.216 0.000 0.814 132 L CB 1.213 43.370 42.059 0.163 0.000 1.217 132 L HN 0.573 nan 8.230 nan 0.000 0.420 133 F N 3.630 123.558 119.950 -0.035 0.000 2.382 133 F HA 0.360 4.897 4.527 0.018 0.000 0.361 133 F C 1.075 176.796 175.800 -0.131 0.000 1.109 133 F CA -0.421 57.380 58.000 -0.331 0.000 1.031 133 F CB 1.411 40.096 39.000 -0.524 0.000 1.234 133 F HN 0.666 nan 8.300 nan 0.000 0.445 134 T N 1.113 115.282 114.554 -0.642 0.000 3.113 134 T HA 0.300 4.655 4.350 0.008 0.000 0.256 134 T C 1.533 175.598 174.700 -1.057 0.000 1.131 134 T CA 0.774 62.495 62.100 -0.632 0.000 1.074 134 T CB -0.163 68.449 68.868 -0.427 0.000 0.944 134 T HN 1.370 nan 8.240 nan 0.000 0.516 135 G N 2.478 110.398 108.800 -1.466 0.000 2.279 135 G HA2 -0.293 3.672 3.960 0.008 0.000 0.223 135 G HA3 -0.293 3.672 3.960 0.008 0.000 0.223 135 G C 1.119 175.706 174.900 -0.521 0.000 1.015 135 G CA 0.120 44.649 45.100 -0.952 0.000 0.621 135 G HN 0.675 nan 8.290 nan 0.000 0.506 136 R N 0.837 121.098 120.500 -0.397 0.000 2.373 136 R HA 0.523 4.868 4.340 0.008 0.000 0.221 136 R C 0.853 177.227 176.300 0.124 0.000 0.893 136 R CA 0.745 56.827 56.100 -0.030 0.000 1.049 136 R CB 0.305 30.532 30.300 -0.123 0.000 1.119 136 R HN 0.642 nan 8.270 nan 0.000 0.535 137 E N 0.079 120.224 120.200 -0.091 0.000 2.394 137 E HA 0.303 4.658 4.350 0.008 0.000 0.266 137 E C -1.463 174.981 176.600 -0.259 0.000 1.065 137 E CA -0.989 55.404 56.400 -0.012 0.000 0.885 137 E CB 0.852 30.502 29.700 -0.083 0.000 1.659 137 E HN -0.072 nan 8.360 nan 0.000 0.462 138 F N 0.267 120.141 119.950 -0.127 0.000 2.529 138 F HA 0.535 5.062 4.527 0.001 0.000 0.320 138 F C -1.045 174.531 175.800 -0.374 0.000 1.118 138 F CA -0.722 57.230 58.000 -0.080 0.000 0.915 138 F CB 1.666 40.696 39.000 0.050 0.000 1.161 138 F HN 0.290 nan 8.300 nan 0.000 0.445 139 F N 3.428 123.540 119.950 0.271 0.000 2.449 139 F HA 0.593 5.127 4.527 0.010 0.000 0.342 139 F C -0.576 175.324 175.800 0.167 0.000 1.127 139 F CA -1.076 57.026 58.000 0.169 0.000 0.975 139 F CB 1.602 40.645 39.000 0.070 0.000 1.146 139 F HN -0.035 nan 8.300 nan 0.000 0.444 140 V N 2.994 123.081 119.914 0.289 0.000 2.384 140 V HA 0.572 4.697 4.120 0.008 0.000 0.287 140 V C 0.442 176.629 176.094 0.155 0.000 1.020 140 V CA -0.909 61.502 62.300 0.184 0.000 0.850 140 V CB 1.450 33.341 31.823 0.113 0.000 0.987 140 V HN 0.879 nan 8.190 nan 0.000 0.436 141 G N 4.727 113.601 108.800 0.123 0.000 2.432 141 G HA2 0.534 4.499 3.960 0.008 0.000 0.257 141 G HA3 0.534 4.499 3.960 0.008 0.000 0.257 141 G C -0.620 174.338 174.900 0.096 0.000 1.238 141 G CA -0.447 44.718 45.100 0.109 0.000 0.838 141 G HN 0.625 nan 8.290 nan 0.000 0.547 142 L N 2.416 123.695 121.223 0.092 0.000 2.272 142 L HA 0.580 4.926 4.340 0.008 0.000 0.289 142 L C 0.574 177.486 176.870 0.070 0.000 1.032 142 L CA -0.428 54.457 54.840 0.074 0.000 0.810 142 L CB 1.341 43.440 42.059 0.066 0.000 1.205 142 L HN 0.756 nan 8.230 nan 0.000 0.422 143 S N 1.686 117.424 115.700 0.063 0.000 2.843 143 S HA 0.404 4.879 4.470 0.008 0.000 0.301 143 S C 0.263 174.884 174.600 0.035 0.000 1.206 143 S CA -0.944 57.287 58.200 0.051 0.000 0.875 143 S CB 1.405 64.640 63.200 0.058 0.000 1.248 143 S HN 0.478 nan 8.310 nan 0.000 0.555 144 K N 0.203 120.612 120.400 0.015 0.000 2.504 144 K HA 0.165 4.490 4.320 0.008 0.000 0.195 144 K C 1.210 177.822 176.600 0.019 0.000 1.036 144 K CA 0.306 56.597 56.287 0.007 0.000 0.984 144 K CB -0.041 32.452 32.500 -0.013 0.000 0.788 144 K HN 0.332 nan 8.250 nan 0.000 0.488 145 R N -0.091 120.436 120.500 0.044 0.000 2.250 145 R HA 0.115 4.460 4.340 0.008 0.000 0.194 145 R C 0.321 176.668 176.300 0.078 0.000 0.927 145 R CA 0.499 56.648 56.100 0.082 0.000 1.052 145 R CB 0.775 31.183 30.300 0.180 0.000 1.055 145 R HN -0.067 nan 8.270 nan 0.000 0.537 146 T N 2.727 117.326 114.554 0.075 0.000 2.841 146 T HA 0.301 4.656 4.350 0.008 0.000 0.285 146 T C -0.493 174.234 174.700 0.045 0.000 0.991 146 T CA -0.904 61.231 62.100 0.058 0.000 0.966 146 T CB 1.767 70.676 68.868 0.068 0.000 0.962 146 T HN 0.171 nan 8.240 nan 0.000 0.438 147 N N 1.900 120.619 118.700 0.032 0.000 2.483 147 N HA 0.270 5.015 4.740 0.008 0.000 0.285 147 N C 1.041 176.565 175.510 0.023 0.000 1.210 147 N CA -0.944 52.122 53.050 0.027 0.000 0.931 147 N CB 0.680 39.179 38.487 0.020 0.000 1.220 147 N HN 0.243 nan 8.380 nan 0.000 0.542 148 Q N 0.030 119.844 119.800 0.024 0.000 2.096 148 Q HA -0.228 4.117 4.340 0.008 0.000 0.208 148 Q C 1.539 177.546 176.000 0.011 0.000 0.993 148 Q CA 1.966 57.782 55.803 0.022 0.000 0.862 148 Q CB -0.153 28.598 28.738 0.021 0.000 0.915 148 Q HN 0.686 nan 8.270 nan 0.000 0.416 149 R N -0.257 120.247 120.500 0.006 0.000 2.120 149 R HA -0.074 4.271 4.340 0.008 0.000 0.234 149 R C 2.115 178.408 176.300 -0.013 0.000 1.123 149 R CA 1.815 57.913 56.100 -0.004 0.000 0.975 149 R CB -1.055 29.243 30.300 -0.004 0.000 0.866 149 R HN 0.353 nan 8.270 nan 0.000 0.446 150 G N -0.610 108.186 108.800 -0.008 0.000 2.408 150 G HA2 -0.169 3.796 3.960 0.008 0.000 0.217 150 G HA3 -0.169 3.796 3.960 0.008 0.000 0.217 150 G C 1.525 176.409 174.900 -0.027 0.000 1.150 150 G CA 0.628 45.718 45.100 -0.017 0.000 0.776 150 G HN 0.461 nan 8.290 nan 0.000 0.542 151 A N 0.972 123.785 122.820 -0.012 0.000 1.930 151 A HA 0.014 4.339 4.320 0.008 0.000 0.217 151 A C 2.145 179.708 177.584 -0.034 0.000 1.175 151 A CA 1.857 53.886 52.037 -0.014 0.000 0.627 151 A CB -0.312 18.699 19.000 0.017 0.000 0.815 151 A HN 0.453 nan 8.150 nan 0.000 0.443 152 E N -0.145 120.039 120.200 -0.027 0.000 2.072 152 E HA -0.111 4.244 4.350 0.008 0.000 0.191 152 E C 1.871 178.434 176.600 -0.061 0.000 0.985 152 E CA 1.154 57.535 56.400 -0.032 0.000 0.801 152 E CB -0.275 29.413 29.700 -0.020 0.000 0.750 152 E HN 0.660 nan 8.360 nan 0.000 0.452 153 I N 1.039 121.566 120.570 -0.072 0.000 2.286 153 I HA -0.250 3.925 4.170 0.008 0.000 0.248 153 I C 2.583 178.601 176.117 -0.166 0.000 1.115 153 I CA 0.817 62.054 61.300 -0.104 0.000 1.392 153 I CB -0.222 37.723 38.000 -0.091 0.000 1.065 153 I HN 0.159 nan 8.210 nan 0.000 0.418 154 L N 1.103 122.228 121.223 -0.164 0.000 2.056 154 L HA -0.151 4.194 4.340 0.008 0.000 0.207 154 L C 2.705 179.432 176.870 -0.238 0.000 1.078 154 L CA 1.643 56.339 54.840 -0.239 0.000 0.749 154 L CB -0.319 41.621 42.059 -0.199 0.000 0.901 154 L HN 0.173 nan 8.230 nan 0.000 0.433 155 A N -0.725 122.012 122.820 -0.138 0.000 2.024 155 A HA -0.218 4.107 4.320 0.008 0.000 0.220 155 A C 1.851 179.405 177.584 -0.050 0.000 1.164 155 A CA 1.996 53.996 52.037 -0.062 0.000 0.643 155 A CB -0.535 18.453 19.000 -0.019 0.000 0.806 155 A HN 0.554 nan 8.150 nan 0.000 0.451 156 D N -1.245 119.093 120.400 -0.103 0.000 2.216 156 D HA -0.025 4.620 4.640 0.008 0.000 0.208 156 D C 1.896 178.100 176.300 -0.160 0.000 0.960 156 D CA 1.499 55.441 54.000 -0.096 0.000 0.861 156 D CB -0.492 40.255 40.800 -0.089 0.000 0.985 156 D HN 0.355 nan 8.370 nan 0.000 0.493 157 T N 0.205 114.563 114.554 -0.326 0.000 2.788 157 T HA -0.091 4.264 4.350 0.008 0.000 0.268 157 T C 0.842 175.211 174.700 -0.552 0.000 1.044 157 T CA 0.810 62.573 62.100 -0.562 0.000 1.139 157 T CB -0.184 68.112 68.868 -0.954 0.000 0.867 157 T HN 0.126 nan 8.240 nan 0.000 0.454 158 F N 1.079 121.008 119.950 -0.035 0.000 2.532 158 F HA 0.429 4.948 4.527 -0.014 0.000 0.313 158 F C 1.125 177.001 175.800 0.127 0.000 1.301 158 F CA -0.881 57.167 58.000 0.079 0.000 1.154 158 F CB 0.397 39.460 39.000 0.105 0.000 1.335 158 F HN -0.158 nan 8.300 nan 0.000 0.542 159 K N -0.011 120.492 120.400 0.171 0.000 2.442 159 K HA -0.163 4.162 4.320 0.008 0.000 0.198 159 K C 1.489 178.165 176.600 0.126 0.000 1.044 159 K CA 0.731 57.088 56.287 0.116 0.000 0.948 159 K CB 0.017 32.548 32.500 0.052 0.000 0.762 159 K HN 0.310 nan 8.250 nan 0.000 0.472 160 D N -0.494 120.011 120.400 0.176 0.000 2.310 160 D HA -0.077 4.568 4.640 0.008 0.000 0.212 160 D C -0.512 175.686 176.300 -0.171 0.000 0.965 160 D CA 0.861 54.873 54.000 0.021 0.000 0.879 160 D CB 0.307 41.159 40.800 0.086 0.000 0.921 160 D HN 0.065 nan 8.370 nan 0.000 0.510 161 Y N -0.829 119.608 120.300 0.229 0.000 2.462 161 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 161 Y C 0.160 176.195 175.900 0.225 0.000 0.976 161 Y CA -1.398 56.860 58.100 0.263 0.000 1.044 161 Y CB 1.849 40.581 38.460 0.453 0.000 1.230 161 Y HN -0.226 nan 8.280 nan 0.000 0.455 162 A N 2.652 125.653 122.820 0.301 0.000 2.491 162 A HA 0.498 4.823 4.320 0.008 0.000 0.261 162 A C -0.636 177.073 177.584 0.208 0.000 1.101 162 A CA -0.212 51.936 52.037 0.184 0.000 0.772 162 A CB -0.388 18.670 19.000 0.097 0.000 1.043 162 A HN 0.507 nan 8.150 nan 0.000 0.501 163 V N 2.857 122.865 119.914 0.156 0.000 2.547 163 V HA 0.633 4.758 4.120 0.008 0.000 0.299 163 V C 0.287 176.413 176.094 0.053 0.000 1.040 163 V CA -0.267 62.106 62.300 0.121 0.000 0.913 163 V CB 1.748 33.623 31.823 0.086 0.000 0.992 163 V HN 0.926 nan 8.190 nan 0.000 0.449 164 S N 1.691 117.407 115.700 0.027 0.000 2.540 164 S HA 0.694 5.169 4.470 0.008 0.000 0.275 164 S C -0.241 174.479 174.600 0.200 0.000 1.123 164 S CA -0.748 57.515 58.200 0.105 0.000 0.907 164 S CB 2.172 65.451 63.200 0.132 0.000 1.081 164 S HN 0.987 nan 8.310 nan 0.000 0.476 165 T N -0.954 113.711 114.554 0.185 0.000 2.895 165 T HA 0.802 5.157 4.350 0.008 0.000 0.283 165 T C -0.542 174.268 174.700 0.183 0.000 1.014 165 T CA -0.831 61.376 62.100 0.178 0.000 1.037 165 T CB 1.472 70.409 68.868 0.115 0.000 1.006 165 T HN 0.656 nan 8.240 nan 0.000 0.468 166 V N 2.560 122.576 119.914 0.170 0.000 2.709 166 V HA 0.690 4.815 4.120 0.008 0.000 0.308 166 V C -3.064 173.100 176.094 0.117 0.000 1.062 166 V CA -2.607 59.774 62.300 0.134 0.000 0.901 166 V CB 2.098 33.996 31.823 0.125 0.000 1.003 166 V HN 0.831 nan 8.190 nan 0.000 0.425 167 P HA 0.317 nan 4.420 nan 0.000 0.271 167 P C -0.995 176.367 177.300 0.105 0.000 1.220 167 P CA 0.114 63.264 63.100 0.084 0.000 0.768 167 P CB 1.061 32.797 31.700 0.060 0.000 0.848 168 V N 3.155 123.133 119.914 0.107 0.000 2.581 168 V HA 0.669 4.794 4.120 0.008 0.000 0.303 168 V C 0.508 176.658 176.094 0.093 0.000 1.041 168 V CA -0.619 61.764 62.300 0.138 0.000 0.907 168 V CB 1.574 33.478 31.823 0.135 0.000 0.994 168 V HN 0.627 nan 8.190 nan 0.000 0.442 169 A N 2.948 125.828 122.820 0.101 0.000 2.247 169 A HA 0.765 5.090 4.320 0.008 0.000 0.313 169 A C 0.675 178.283 177.584 0.040 0.000 1.109 169 A CA 0.608 52.677 52.037 0.054 0.000 0.890 169 A CB 0.089 19.107 19.000 0.031 0.000 1.239 169 A HN 1.645 nan 8.150 nan 0.000 0.506 170 D N -1.174 119.237 120.400 0.019 0.000 3.292 170 D HA 0.047 4.692 4.640 0.008 0.000 0.175 170 D C 1.044 177.336 176.300 -0.013 0.000 1.192 170 D CA 1.830 55.833 54.000 0.004 0.000 1.026 170 D CB -1.378 39.427 40.800 0.007 0.000 0.538 170 D HN 2.094 nan 8.370 nan 0.000 0.566 171 G N -0.121 108.661 108.800 -0.030 0.000 4.477 171 G HA2 0.596 4.561 3.960 0.008 0.000 0.319 171 G HA3 0.596 4.561 3.960 0.008 0.000 0.319 171 G C 0.114 174.941 174.900 -0.122 0.000 1.391 171 G CA 0.393 45.452 45.100 -0.068 0.000 1.261 171 G HN 0.967 nan 8.290 nan 0.000 0.556 172 L N -1.059 120.086 121.223 -0.129 0.000 2.194 172 L HA 0.651 4.996 4.340 0.008 0.000 0.248 172 L C -0.413 176.285 176.870 -0.286 0.000 1.071 172 L CA -1.514 53.214 54.840 -0.185 0.000 0.901 172 L CB 1.423 43.467 42.059 -0.025 0.000 1.497 172 L HN 0.172 nan 8.230 nan 0.000 0.442 173 H N -0.933 118.096 119.070 -0.068 0.000 2.651 173 H HA 0.274 4.837 4.556 0.011 0.000 0.353 173 H C 0.396 175.589 175.328 -0.224 0.000 1.178 173 H CA -0.808 55.178 56.048 -0.103 0.000 1.224 173 H CB 2.168 31.864 29.762 -0.110 0.000 1.702 173 H HN 0.459 nan 8.280 nan 0.000 0.550 174 L N 1.160 122.329 121.223 -0.090 0.000 2.043 174 L HA -0.153 4.192 4.340 0.008 0.000 0.212 174 L C 1.338 177.770 176.870 -0.730 0.000 1.075 174 L CA 1.892 56.492 54.840 -0.400 0.000 0.752 174 L CB -0.293 41.681 42.059 -0.142 0.000 0.891 174 L HN 0.498 nan 8.230 nan 0.000 0.432 175 K N -0.851 119.348 120.400 -0.335 0.000 2.487 175 K HA 0.084 4.409 4.320 0.008 0.000 0.192 175 K C 1.649 178.109 176.600 -0.233 0.000 1.027 175 K CA 0.535 56.660 56.287 -0.271 0.000 1.054 175 K CB 0.021 32.456 32.500 -0.109 0.000 0.824 175 K HN 0.309 nan 8.250 nan 0.000 0.510 176 S N 0.794 116.334 115.700 -0.267 0.000 2.595 176 S HA -0.077 4.398 4.470 0.008 0.000 0.235 176 S C 0.703 175.285 174.600 -0.031 0.000 0.974 176 S CA 0.697 58.829 58.200 -0.113 0.000 0.942 176 S CB -0.114 63.062 63.200 -0.041 0.000 0.766 176 S HN 0.496 nan 8.310 nan 0.000 0.536 177 F N -1.046 118.905 119.950 0.002 0.000 3.022 177 F HA 0.508 5.041 4.527 0.010 0.000 0.351 177 F C -0.088 175.702 175.800 -0.017 0.000 1.170 177 F CA -1.754 56.235 58.000 -0.018 0.000 1.066 177 F CB -0.569 38.415 39.000 -0.026 0.000 1.297 177 F HN 0.231 nan 8.300 nan 0.000 0.519 178 C N 0.348 119.625 119.300 -0.038 0.000 3.312 178 C HA 0.926 5.391 4.460 0.008 0.000 0.332 178 C C -0.554 174.424 174.990 -0.020 0.000 1.340 178 C CA -0.255 58.778 59.018 0.025 0.000 1.265 178 C CB 1.347 29.129 27.740 0.071 0.000 1.563 178 C HN 1.210 nan 8.230 nan 0.000 0.471 179 S N 1.235 116.949 115.700 0.023 0.000 2.663 179 S HA 0.584 5.059 4.470 0.008 0.000 0.264 179 S C -1.383 173.255 174.600 0.062 0.000 1.112 179 S CA -0.745 57.481 58.200 0.043 0.000 0.823 179 S CB 0.660 63.901 63.200 0.068 0.000 1.111 179 S HN 1.113 nan 8.310 nan 0.000 0.476 180 M N 1.713 121.377 119.600 0.108 0.000 2.162 180 M HA 0.502 4.987 4.480 0.008 0.000 0.356 180 M C 1.045 177.434 176.300 0.150 0.000 1.303 180 M CA -0.146 55.229 55.300 0.126 0.000 1.116 180 M CB 0.421 33.197 32.600 0.294 0.000 1.632 180 M HN 1.043 nan 8.290 nan 0.000 0.469 181 A N 2.367 125.222 122.820 0.058 0.000 2.348 181 A HA 0.598 4.923 4.320 0.008 0.000 0.224 181 A C 0.860 178.342 177.584 -0.169 0.000 1.227 181 A CA 0.534 52.608 52.037 0.061 0.000 0.885 181 A CB 0.046 19.089 19.000 0.073 0.000 0.933 181 A HN 0.965 nan 8.150 nan 0.000 0.506 182 G N -0.603 107.928 108.800 -0.449 0.000 2.352 182 G HA2 0.335 4.300 3.960 0.008 0.000 0.302 182 G HA3 0.335 4.300 3.960 0.008 0.000 0.302 182 G C -3.523 171.139 174.900 -0.396 0.000 1.370 182 G CA -0.629 43.904 45.100 -0.943 0.000 0.918 182 G HN -0.101 nan 8.290 nan 0.000 0.610 183 P HA 0.091 nan 4.420 nan 0.000 0.259 183 P C 0.459 177.690 177.300 -0.115 0.000 1.211 183 P CA 0.825 63.848 63.100 -0.129 0.000 0.810 183 P CB 0.174 31.924 31.700 0.082 0.000 0.815 184 N N 0.618 119.236 118.700 -0.136 0.000 2.882 184 N HA -0.183 4.562 4.740 0.008 0.000 0.249 184 N C -1.106 174.444 175.510 0.067 0.000 1.079 184 N CA 0.128 53.215 53.050 0.062 0.000 0.800 184 N CB -0.730 37.775 38.487 0.030 0.000 1.124 184 N HN 0.295 nan 8.380 nan 0.000 0.557 185 L N 1.967 123.179 121.223 -0.019 0.000 2.406 185 L HA 0.587 4.932 4.340 0.008 0.000 0.270 185 L C -0.651 176.187 176.870 -0.053 0.000 0.982 185 L CA -0.444 54.375 54.840 -0.036 0.000 0.843 185 L CB 1.281 43.293 42.059 -0.079 0.000 1.225 185 L HN 0.064 nan 8.230 nan 0.000 0.412 186 I N 4.633 125.173 120.570 -0.049 0.000 2.331 186 I HA 0.527 4.702 4.170 0.008 0.000 0.292 186 I C 0.596 176.694 176.117 -0.032 0.000 0.998 186 I CA -0.498 60.761 61.300 -0.069 0.000 1.267 186 I CB 1.720 39.639 38.000 -0.136 0.000 1.386 186 I HN 0.763 nan 8.210 nan 0.000 0.476 187 A N 7.428 130.255 122.820 0.011 0.000 2.404 187 A HA 0.550 4.875 4.320 0.008 0.000 0.273 187 A C -0.600 177.004 177.584 0.033 0.000 1.144 187 A CA -0.009 52.049 52.037 0.035 0.000 0.806 187 A CB 0.090 19.177 19.000 0.143 0.000 1.080 187 A HN 0.596 nan 8.150 nan 0.000 0.509 188 I N 2.155 122.727 120.570 0.003 0.000 2.582 188 I HA 0.618 4.793 4.170 0.008 0.000 0.292 188 I C 0.659 176.780 176.117 0.007 0.000 1.066 188 I CA -0.020 61.297 61.300 0.028 0.000 1.053 188 I CB 1.942 39.939 38.000 -0.006 0.000 1.241 188 I HN 0.683 nan 8.210 nan 0.000 0.421 189 G N 3.603 112.429 108.800 0.045 0.000 2.569 189 G HA2 0.292 4.257 3.960 0.008 0.000 0.249 189 G HA3 0.292 4.257 3.960 0.008 0.000 0.249 189 G C 0.299 175.163 174.900 -0.060 0.000 1.216 189 G CA -0.195 44.903 45.100 -0.005 0.000 0.845 189 G HN 0.654 nan 8.290 nan 0.000 0.568 190 S N -0.533 115.129 115.700 -0.062 0.000 2.524 190 S HA 0.068 4.543 4.470 0.008 0.000 0.216 190 S C 1.815 176.367 174.600 -0.080 0.000 0.987 190 S CA 0.348 58.508 58.200 -0.068 0.000 0.909 190 S CB -0.151 63.018 63.200 -0.052 0.000 0.781 190 S HN 0.953 nan 8.310 nan 0.000 0.521 191 S N 1.618 117.261 115.700 -0.095 0.000 2.572 191 S HA 0.289 4.764 4.470 0.008 0.000 0.267 191 S C 1.391 175.910 174.600 -0.135 0.000 1.361 191 S CA 0.358 58.495 58.200 -0.105 0.000 1.009 191 S CB 0.523 63.656 63.200 -0.113 0.000 0.888 191 S HN 0.441 nan 8.310 nan 0.000 0.553 192 E N 1.348 121.479 120.200 -0.115 0.000 2.051 192 E HA -0.102 4.253 4.350 0.008 0.000 0.192 192 E C 2.390 178.889 176.600 -0.169 0.000 0.991 192 E CA 1.752 58.082 56.400 -0.116 0.000 0.799 192 E CB -1.460 28.191 29.700 -0.083 0.000 0.748 192 E HN 0.782 nan 8.360 nan 0.000 0.449 193 S N -0.401 115.180 115.700 -0.199 0.000 2.374 193 S HA -0.039 4.436 4.470 0.008 0.000 0.227 193 S C 2.390 176.677 174.600 -0.523 0.000 1.037 193 S CA 1.932 59.965 58.200 -0.278 0.000 1.024 193 S CB -0.519 62.539 63.200 -0.238 0.000 0.861 193 S HN 0.841 nan 8.310 nan 0.000 0.456 194 A N 1.000 123.435 122.820 -0.643 0.000 1.873 194 A HA -0.067 4.258 4.320 0.008 0.000 0.215 194 A C 2.230 179.568 177.584 -0.411 0.000 1.186 194 A CA 1.347 52.866 52.037 -0.864 0.000 0.616 194 A CB -0.725 17.951 19.000 -0.541 0.000 0.823 194 A HN 0.528 nan 8.150 nan 0.000 0.442 195 Q N -0.343 119.304 119.800 -0.254 0.000 2.061 195 Q HA -0.211 4.134 4.340 0.008 0.000 0.204 195 Q C 2.532 178.449 176.000 -0.138 0.000 0.984 195 Q CA 2.523 58.233 55.803 -0.156 0.000 0.846 195 Q CB -0.842 27.826 28.738 -0.117 0.000 0.902 195 Q HN 0.759 nan 8.270 nan 0.000 0.421 196 K N 1.035 121.347 120.400 -0.147 0.000 2.020 196 K HA -0.118 4.207 4.320 0.008 0.000 0.212 196 K C 2.220 178.763 176.600 -0.094 0.000 1.050 196 K CA 2.026 58.249 56.287 -0.107 0.000 0.929 196 K CB -1.378 31.062 32.500 -0.101 0.000 0.714 196 K HN 0.363 nan 8.250 nan 0.000 0.443 197 A N 0.825 123.567 122.820 -0.129 0.000 1.859 197 A HA -0.044 4.281 4.320 0.008 0.000 0.217 197 A C 2.481 180.037 177.584 -0.047 0.000 1.198 197 A CA 2.096 54.110 52.037 -0.038 0.000 0.629 197 A CB -0.682 18.349 19.000 0.050 0.000 0.830 197 A HN 0.845 nan 8.150 nan 0.000 0.446 198 L N 0.756 121.936 121.223 -0.071 0.000 2.013 198 L HA -0.257 4.088 4.340 0.008 0.000 0.212 198 L C 2.493 179.297 176.870 -0.111 0.000 1.073 198 L CA 3.036 57.814 54.840 -0.104 0.000 0.753 198 L CB -0.549 41.458 42.059 -0.086 0.000 0.890 198 L HN 0.606 nan 8.230 nan 0.000 0.432 199 K N -0.647 119.706 120.400 -0.079 0.000 2.148 199 K HA -0.120 4.205 4.320 0.008 0.000 0.204 199 K C 1.995 178.573 176.600 -0.038 0.000 1.050 199 K CA 2.049 58.303 56.287 -0.054 0.000 0.942 199 K CB -0.656 31.817 32.500 -0.045 0.000 0.724 199 K HN 0.448 nan 8.250 nan 0.000 0.446 200 I N 0.844 121.392 120.570 -0.036 0.000 2.493 200 I HA -0.154 4.021 4.170 0.008 0.000 0.254 200 I C 2.464 178.578 176.117 -0.004 0.000 1.160 200 I CA 1.052 62.350 61.300 -0.004 0.000 1.445 200 I CB -0.131 37.876 38.000 0.012 0.000 1.086 200 I HN 0.235 nan 8.210 nan 0.000 0.433 201 M N -0.481 119.050 119.600 -0.115 0.000 2.236 201 M HA -0.148 4.338 4.480 0.008 0.000 0.266 201 M C 2.329 178.550 176.300 -0.131 0.000 1.070 201 M CA 1.353 56.463 55.300 -0.316 0.000 1.137 201 M CB -0.141 31.977 32.600 -0.804 0.000 1.378 201 M HN 0.206 nan 8.290 nan 0.000 0.426 202 Q N 0.579 120.338 119.800 -0.069 0.000 2.046 202 Q HA -0.234 4.111 4.340 0.008 0.000 0.200 202 Q C 1.995 178.050 176.000 0.090 0.000 0.975 202 Q CA 1.883 57.706 55.803 0.033 0.000 0.836 202 Q CB -0.473 28.265 28.738 0.001 0.000 0.896 202 Q HN 0.711 nan 8.270 nan 0.000 0.428 203 Q N -0.262 119.578 119.800 0.066 0.000 2.170 203 Q HA -0.094 4.251 4.340 0.008 0.000 0.203 203 Q C 1.667 177.738 176.000 0.119 0.000 0.976 203 Q CA 1.300 57.148 55.803 0.075 0.000 0.858 203 Q CB -0.268 28.502 28.738 0.053 0.000 0.907 203 Q HN 0.303 nan 8.270 nan 0.000 0.433 204 M N 1.517 121.225 119.600 0.179 0.000 2.561 204 M HA 0.125 4.610 4.480 0.008 0.000 0.238 204 M C -0.009 176.448 176.300 0.261 0.000 1.131 204 M CA 0.009 55.444 55.300 0.226 0.000 1.046 204 M CB 0.443 33.221 32.600 0.297 0.000 1.532 204 M HN 0.214 nan 8.290 nan 0.000 0.497 205 S N -1.229 114.642 115.700 0.285 0.000 2.607 205 S HA 0.363 4.838 4.470 0.008 0.000 0.303 205 S C -0.158 174.548 174.600 0.176 0.000 1.086 205 S CA -1.041 57.327 58.200 0.279 0.000 0.995 205 S CB 1.460 64.951 63.200 0.485 0.000 1.084 205 S HN 0.130 nan 8.310 nan 0.000 0.507 206 D N 0.524 121.010 120.400 0.144 0.000 2.434 206 D HA 0.217 4.862 4.640 0.008 0.000 0.232 206 D C -0.319 176.053 176.300 0.121 0.000 1.166 206 D CA 0.398 54.456 54.000 0.097 0.000 0.830 206 D CB -0.430 40.409 40.800 0.064 0.000 0.960 206 D HN 0.647 nan 8.370 nan 0.000 0.497 207 H N 0.539 119.587 119.070 -0.038 0.000 3.038 207 H HA 0.363 4.925 4.556 0.010 0.000 0.362 207 H C -0.987 174.208 175.328 -0.222 0.000 1.167 207 H CA -1.014 54.922 56.048 -0.187 0.000 1.197 207 H CB 1.239 30.792 29.762 -0.348 0.000 1.840 207 H HN -0.110 nan 8.280 nan 0.000 0.540 208 R N 3.173 123.211 120.500 -0.769 0.000 2.265 208 R HA 0.439 4.784 4.340 0.008 0.000 0.328 208 R C -1.373 174.503 176.300 -0.705 0.000 0.969 208 R CA -0.739 55.051 56.100 -0.517 0.000 0.832 208 R CB 0.622 30.756 30.300 -0.276 0.000 1.139 208 R HN 0.284 nan 8.270 nan 0.000 0.457 209 Y N 1.261 121.411 120.300 -0.249 0.000 2.310 209 Y HA 0.194 4.748 4.550 0.007 0.000 0.326 209 Y C 0.471 176.285 175.900 -0.143 0.000 1.151 209 Y CA -0.418 57.576 58.100 -0.178 0.000 1.195 209 Y CB 1.154 39.557 38.460 -0.094 0.000 1.210 209 Y HN 0.542 nan 8.280 nan 0.000 0.483 210 D N 2.871 123.283 120.400 0.020 0.000 2.304 210 D HA 0.172 4.817 4.640 0.008 0.000 0.247 210 D C -0.634 175.662 176.300 -0.007 0.000 1.089 210 D CA -0.373 53.618 54.000 -0.015 0.000 0.910 210 D CB 1.362 42.142 40.800 -0.033 0.000 1.199 210 D HN 0.518 nan 8.370 nan 0.000 0.426 211 K N 0.673 121.054 120.400 -0.033 0.000 2.221 211 K HA 0.510 4.835 4.320 0.008 0.000 0.258 211 K C -0.703 175.855 176.600 -0.070 0.000 0.944 211 K CA -0.804 55.455 56.287 -0.047 0.000 0.823 211 K CB 1.908 34.379 32.500 -0.048 0.000 1.113 211 K HN 0.245 nan 8.250 nan 0.000 0.431 212 L N 3.642 124.813 121.223 -0.085 0.000 2.297 212 L HA 0.256 4.601 4.340 0.008 0.000 0.277 212 L C -0.988 175.795 176.870 -0.144 0.000 1.040 212 L CA -0.365 54.393 54.840 -0.136 0.000 0.867 212 L CB 1.119 43.082 42.059 -0.161 0.000 1.244 212 L HN 0.850 nan 8.230 nan 0.000 0.433 213 T N 3.643 118.116 114.554 -0.134 0.000 2.780 213 T HA 0.369 4.724 4.350 0.008 0.000 0.294 213 T C -0.009 174.600 174.700 -0.151 0.000 0.949 213 T CA -0.324 61.706 62.100 -0.116 0.000 1.074 213 T CB 1.339 70.153 68.868 -0.090 0.000 0.910 213 T HN 0.421 nan 8.240 nan 0.000 0.501 214 V N 2.391 122.225 119.914 -0.133 0.000 2.864 214 V HA 0.530 4.655 4.120 0.008 0.000 0.314 214 V C -2.285 173.767 176.094 -0.071 0.000 1.073 214 V CA -2.596 59.624 62.300 -0.134 0.000 0.956 214 V CB 1.722 33.445 31.823 -0.166 0.000 1.023 214 V HN 0.375 nan 8.190 nan 0.000 0.435 215 P HA -0.077 nan 4.420 nan 0.000 0.215 215 P C -0.051 177.243 177.300 -0.011 0.000 1.157 215 P CA 1.419 64.508 63.100 -0.018 0.000 0.874 215 P CB 0.052 31.758 31.700 0.011 0.000 0.790 216 D N -0.550 119.840 120.400 -0.017 0.000 2.233 216 D HA 0.064 4.709 4.640 0.008 0.000 0.240 216 D C 0.251 176.491 176.300 -0.100 0.000 1.074 216 D CA -0.294 53.674 54.000 -0.053 0.000 0.838 216 D CB 1.393 42.130 40.800 -0.104 0.000 1.124 216 D HN -0.066 nan 8.370 nan 0.000 0.475 217 D N 1.267 121.634 120.400 -0.055 0.000 2.117 217 D HA -0.126 4.519 4.640 0.008 0.000 0.197 217 D C 2.021 178.310 176.300 -0.019 0.000 0.987 217 D CA 0.701 54.705 54.000 0.007 0.000 0.829 217 D CB 0.202 41.039 40.800 0.061 0.000 0.961 217 D HN 0.360 nan 8.370 nan 0.000 0.460 218 I N 0.759 121.251 120.570 -0.129 0.000 2.361 218 I HA -0.148 4.027 4.170 0.008 0.000 0.251 218 I C 2.150 178.136 176.117 -0.217 0.000 1.133 218 I CA 0.679 61.879 61.300 -0.168 0.000 1.413 218 I CB -1.321 36.553 38.000 -0.211 0.000 1.073 218 I HN -0.086 nan 8.210 nan 0.000 0.424 219 A N 0.225 122.834 122.820 -0.351 0.000 2.238 219 A HA 0.274 4.599 4.320 0.008 0.000 0.208 219 A C 2.345 179.989 177.584 0.099 0.000 1.177 219 A CA 0.888 52.831 52.037 -0.157 0.000 0.804 219 A CB -0.429 18.458 19.000 -0.189 0.000 0.823 219 A HN 0.339 nan 8.150 nan 0.000 0.482 220 A N 0.065 122.922 122.820 0.062 0.000 2.119 220 A HA -0.028 4.297 4.320 0.008 0.000 0.217 220 A C 1.193 178.853 177.584 0.127 0.000 1.153 220 A CA 0.406 52.520 52.037 0.129 0.000 0.692 220 A CB -0.342 18.715 19.000 0.094 0.000 0.799 220 A HN 0.472 nan 8.150 nan 0.000 0.458 221 N N 1.066 119.810 118.700 0.073 0.000 2.439 221 N HA 0.243 4.988 4.740 0.008 0.000 0.243 221 N C -0.369 175.182 175.510 0.067 0.000 1.088 221 N CA 0.309 53.394 53.050 0.057 0.000 0.940 221 N CB 0.310 38.813 38.487 0.026 0.000 1.180 221 N HN 0.540 nan 8.380 nan 0.000 0.505 222 C N 2.464 121.810 119.300 0.077 0.000 2.871 222 C HA 0.696 5.161 4.460 0.008 0.000 0.351 222 C C 0.150 175.186 174.990 0.075 0.000 1.338 222 C CA -1.123 57.918 59.018 0.039 0.000 1.686 222 C CB 0.475 28.191 27.740 -0.041 0.000 2.135 222 C HN 0.523 nan 8.230 nan 0.000 0.476 223 I N 1.487 122.091 120.570 0.057 0.000 2.362 223 I HA 0.314 4.489 4.170 0.008 0.000 0.289 223 I C -1.151 175.019 176.117 0.088 0.000 0.994 223 I CA -0.231 61.105 61.300 0.060 0.000 1.158 223 I CB 1.256 39.255 38.000 -0.001 0.000 1.315 223 I HN 0.783 nan 8.210 nan 0.000 0.451 224 Y N 7.868 128.174 120.300 0.010 0.000 2.331 224 Y HA 0.681 5.236 4.550 0.008 0.000 0.338 224 Y C -1.418 174.444 175.900 -0.063 0.000 0.992 224 Y CA -0.517 57.589 58.100 0.011 0.000 1.121 224 Y CB 1.050 39.556 38.460 0.078 0.000 1.184 224 Y HN 0.397 nan 8.280 nan 0.000 0.469 225 L N 5.771 126.378 121.223 -1.026 0.000 2.381 225 L HA 0.418 4.763 4.340 0.008 0.000 0.268 225 L C -0.816 175.458 176.870 -0.994 0.000 0.997 225 L CA -0.979 53.355 54.840 -0.844 0.000 0.818 225 L CB 1.932 43.745 42.059 -0.410 0.000 1.310 225 L HN 0.632 nan 8.230 nan 0.000 0.416 226 N N 3.550 121.904 118.700 -0.576 0.000 2.707 226 N HA 0.317 5.062 4.740 0.008 0.000 0.235 226 N C -1.164 174.255 175.510 -0.152 0.000 1.028 226 N CA -0.380 52.525 53.050 -0.241 0.000 0.906 226 N CB 0.532 39.012 38.487 -0.011 0.000 1.131 226 N HN 0.327 nan 8.380 nan 0.000 0.509 227 I N 3.055 123.539 120.570 -0.143 0.000 2.488 227 I HA 0.444 4.619 4.170 0.008 0.000 0.299 227 I C -1.858 174.218 176.117 -0.068 0.000 0.984 227 I CA -2.569 58.668 61.300 -0.105 0.000 1.250 227 I CB 0.833 38.765 38.000 -0.114 0.000 1.389 227 I HN 0.241 nan 8.210 nan 0.000 0.488 228 P HA 0.031 nan 4.420 nan 0.000 0.264 228 P C 0.250 177.527 177.300 -0.038 0.000 1.179 228 P CA 0.647 63.724 63.100 -0.039 0.000 0.763 228 P CB 0.289 31.967 31.700 -0.036 0.000 0.806 229 N N 0.487 119.168 118.700 -0.031 0.000 2.929 229 N HA -0.210 4.535 4.740 0.008 0.000 0.234 229 N C 0.638 176.130 175.510 -0.030 0.000 0.908 229 N CA 1.731 54.764 53.050 -0.028 0.000 0.993 229 N CB -0.989 37.482 38.487 -0.025 0.000 1.075 229 N HN 0.560 nan 8.380 nan 0.000 0.603 230 K N -0.949 119.429 120.400 -0.037 0.000 2.325 230 K HA 0.366 4.691 4.320 0.008 0.000 0.203 230 K C 1.392 177.969 176.600 -0.038 0.000 1.128 230 K CA 0.734 57.000 56.287 -0.035 0.000 0.931 230 K CB 0.491 32.965 32.500 -0.043 0.000 1.125 230 K HN 0.280 nan 8.250 nan 0.000 0.487 231 G N 1.764 110.537 108.800 -0.046 0.000 2.520 231 G HA2 -0.249 3.717 3.960 0.008 0.000 0.248 231 G HA3 -0.249 3.717 3.960 0.008 0.000 0.248 231 G C -0.719 174.186 174.900 0.009 0.000 1.161 231 G CA -0.209 44.858 45.100 -0.056 0.000 0.946 231 G HN 0.325 nan 8.290 nan 0.000 0.565 232 H N 0.316 119.339 119.070 -0.078 0.000 3.004 232 H HA 0.484 5.045 4.556 0.007 0.000 0.316 232 H C 0.470 175.712 175.328 -0.142 0.000 1.014 232 H CA 0.651 56.609 56.048 -0.150 0.000 1.454 232 H CB 0.578 30.005 29.762 -0.559 0.000 1.472 232 H HN 0.558 nan 8.280 nan 0.000 0.571 233 V N 5.450 125.326 119.914 -0.064 0.000 2.789 233 V HA 0.372 4.497 4.120 0.008 0.000 0.311 233 V C -0.363 175.753 176.094 0.037 0.000 1.073 233 V CA -0.849 61.429 62.300 -0.037 0.000 0.921 233 V CB 2.834 34.577 31.823 -0.134 0.000 1.009 233 V HN 0.563 nan 8.190 nan 0.000 0.426 234 L N 5.004 126.317 121.223 0.150 0.000 2.516 234 L HA 0.597 4.942 4.340 0.008 0.000 0.267 234 L C -1.425 175.486 176.870 0.070 0.000 0.957 234 L CA -0.400 54.556 54.840 0.194 0.000 0.860 234 L CB 1.599 43.886 42.059 0.382 0.000 1.265 234 L HN 0.546 nan 8.230 nan 0.000 0.403 235 L N 5.156 126.368 121.223 -0.018 0.000 2.275 235 L HA 0.550 4.895 4.340 0.008 0.000 0.288 235 L C -0.328 176.473 176.870 -0.115 0.000 1.046 235 L CA -0.652 54.124 54.840 -0.106 0.000 0.805 235 L CB 0.816 42.803 42.059 -0.119 0.000 1.193 235 L HN 0.660 nan 8.230 nan 0.000 0.426 236 H N 1.658 120.619 119.070 -0.181 0.000 2.894 236 H HA 0.532 5.093 4.556 0.008 0.000 0.368 236 H C -0.792 174.471 175.328 -0.108 0.000 1.181 236 H CA -1.265 54.594 56.048 -0.316 0.000 1.146 236 H CB 1.457 30.769 29.762 -0.750 0.000 1.839 236 H HN 0.411 nan 8.280 nan 0.000 0.557 237 R N 1.709 122.279 120.500 0.117 0.000 2.489 237 R HA 0.066 4.411 4.340 0.008 0.000 0.287 237 R C 0.588 177.053 176.300 0.275 0.000 1.053 237 R CA 0.023 56.241 56.100 0.197 0.000 1.036 237 R CB 0.366 30.845 30.300 0.298 0.000 0.966 237 R HN 0.848 nan 8.270 nan 0.000 0.432 238 T N 0.257 114.910 114.554 0.165 0.000 2.855 238 T HA 0.086 4.441 4.350 0.008 0.000 0.314 238 T C -1.567 173.245 174.700 0.186 0.000 1.077 238 T CA -1.261 60.922 62.100 0.139 0.000 1.095 238 T CB 0.740 69.646 68.868 0.063 0.000 0.987 238 T HN 0.257 nan 8.240 nan 0.000 0.546 239 P HA -0.050 nan 4.420 nan 0.000 0.219 239 P C 1.347 178.688 177.300 0.069 0.000 1.146 239 P CA 0.996 64.175 63.100 0.132 0.000 0.808 239 P CB 0.034 31.803 31.700 0.114 0.000 0.779 240 E N 0.031 120.257 120.200 0.042 0.000 2.153 240 E HA -0.206 4.149 4.350 0.008 0.000 0.194 240 E C 1.651 178.216 176.600 -0.058 0.000 0.988 240 E CA 1.022 57.422 56.400 -0.001 0.000 0.811 240 E CB -0.072 29.627 29.700 -0.001 0.000 0.746 240 E HN 0.302 nan 8.360 nan 0.000 0.466 241 E N -1.097 119.066 120.200 -0.061 0.000 2.042 241 E HA -0.074 4.281 4.350 0.008 0.000 0.189 241 E C -0.195 176.064 176.600 -0.568 0.000 0.974 241 E CA 0.711 56.954 56.400 -0.262 0.000 0.806 241 E CB 0.299 29.959 29.700 -0.068 0.000 0.769 241 E HN 0.231 nan 8.360 nan 0.000 0.451 242 Y N -0.378 119.970 120.300 0.081 0.000 2.563 242 Y HA 0.178 4.733 4.550 0.009 0.000 0.351 242 Y C -2.030 173.922 175.900 0.087 0.000 1.087 242 Y CA -1.698 56.451 58.100 0.082 0.000 1.272 242 Y CB 1.442 39.962 38.460 0.100 0.000 1.095 242 Y HN 0.043 nan 8.280 nan 0.000 0.620 243 P HA -0.179 nan 4.420 nan 0.000 0.216 243 P C 0.952 178.316 177.300 0.107 0.000 1.150 243 P CA 1.614 64.781 63.100 0.111 0.000 0.837 243 P CB 0.663 32.401 31.700 0.063 0.000 0.786 244 E N -0.312 119.951 120.200 0.105 0.000 2.216 244 E HA -0.020 4.335 4.350 0.008 0.000 0.192 244 E C 2.189 178.821 176.600 0.052 0.000 0.988 244 E CA 0.717 57.156 56.400 0.065 0.000 0.834 244 E CB -0.609 29.124 29.700 0.056 0.000 0.772 244 E HN 0.246 nan 8.360 nan 0.000 0.479 245 S N 0.737 116.502 115.700 0.109 0.000 2.395 245 S HA 0.009 4.484 4.470 0.008 0.000 0.225 245 S C 2.030 176.707 174.600 0.129 0.000 1.027 245 S CA 0.747 58.999 58.200 0.087 0.000 0.965 245 S CB 0.036 63.332 63.200 0.161 0.000 0.812 245 S HN 0.368 nan 8.310 nan 0.000 0.482 246 A N 2.245 125.181 122.820 0.194 0.000 1.972 246 A HA -0.101 4.224 4.320 0.008 0.000 0.219 246 A C 2.004 179.616 177.584 0.048 0.000 1.169 246 A CA 1.123 53.257 52.037 0.161 0.000 0.635 246 A CB -0.312 18.810 19.000 0.204 0.000 0.810 246 A HN 0.254 nan 8.150 nan 0.000 0.446 247 K N -0.083 120.337 120.400 0.032 0.000 2.063 247 K HA -0.122 4.203 4.320 0.008 0.000 0.208 247 K C 1.971 178.537 176.600 -0.057 0.000 1.048 247 K CA 1.552 57.837 56.287 -0.004 0.000 0.928 247 K CB -0.930 31.569 32.500 -0.003 0.000 0.713 247 K HN 0.399 nan 8.250 nan 0.000 0.442 248 V N 0.464 120.304 119.914 -0.124 0.000 2.307 248 V HA -0.235 3.890 4.120 0.008 0.000 0.245 248 V C 2.166 178.100 176.094 -0.267 0.000 1.045 248 V CA 1.551 63.716 62.300 -0.226 0.000 1.024 248 V CB -0.788 30.827 31.823 -0.346 0.000 0.651 248 V HN 0.176 nan 8.190 nan 0.000 0.449 249 Y N 0.287 120.477 120.300 -0.184 0.000 2.224 249 Y HA -0.226 4.329 4.550 0.008 0.000 0.289 249 Y C 2.652 178.432 175.900 -0.199 0.000 1.146 249 Y CA 1.582 59.528 58.100 -0.256 0.000 1.182 249 Y CB -0.227 37.934 38.460 -0.497 0.000 0.983 249 Y HN 0.207 nan 8.280 nan 0.000 0.524 250 E N 0.788 120.975 120.200 -0.022 0.000 2.219 250 E HA -0.185 4.170 4.350 0.008 0.000 0.198 250 E C 1.647 178.255 176.600 0.012 0.000 0.998 250 E CA 1.274 57.679 56.400 0.009 0.000 0.818 250 E CB -0.123 29.587 29.700 0.017 0.000 0.741 250 E HN 0.377 nan 8.360 nan 0.000 0.477 251 K N -0.511 119.877 120.400 -0.021 0.000 2.228 251 K HA 0.028 4.353 4.320 0.008 0.000 0.202 251 K C 0.308 176.904 176.600 -0.007 0.000 1.051 251 K CA 0.156 56.432 56.287 -0.019 0.000 0.960 251 K CB -0.033 32.439 32.500 -0.046 0.000 0.743 251 K HN 0.139 nan 8.250 nan 0.000 0.458 252 L N 2.666 123.872 121.223 -0.028 0.000 2.617 252 L HA -0.019 4.326 4.340 0.008 0.000 0.282 252 L C 1.381 178.312 176.870 0.103 0.000 1.174 252 L CA -0.173 54.651 54.840 -0.026 0.000 1.016 252 L CB 0.074 41.991 42.059 -0.236 0.000 1.337 252 L HN -0.062 nan 8.230 nan 0.000 0.460 253 K N 1.096 121.565 120.400 0.115 0.000 2.228 253 K HA -0.040 4.285 4.320 0.008 0.000 0.202 253 K C 0.918 177.618 176.600 0.167 0.000 1.051 253 K CA 0.862 57.223 56.287 0.124 0.000 0.960 253 K CB 0.223 32.772 32.500 0.081 0.000 0.743 253 K HN 0.539 nan 8.250 nan 0.000 0.458 254 D N -0.181 120.360 120.400 0.235 0.000 2.328 254 D HA -0.021 4.624 4.640 0.008 0.000 0.226 254 D C -0.207 176.264 176.300 0.286 0.000 1.066 254 D CA 0.273 54.403 54.000 0.217 0.000 0.861 254 D CB 0.054 40.959 40.800 0.175 0.000 0.912 254 D HN 0.142 nan 8.370 nan 0.000 0.521 255 H N 0.421 119.617 119.070 0.210 0.000 2.467 255 H HA 0.266 4.828 4.556 0.009 0.000 0.326 255 H C 0.132 175.561 175.328 0.168 0.000 1.094 255 H CA -0.432 55.765 56.048 0.247 0.000 1.253 255 H CB 1.508 31.407 29.762 0.228 0.000 1.439 255 H HN -0.134 nan 8.280 nan 0.000 0.479 256 M N 5.413 125.141 119.600 0.213 0.000 3.042 256 M HA 0.169 4.654 4.480 0.008 0.000 0.283 256 M C -1.120 175.273 176.300 0.154 0.000 1.473 256 M CA -0.222 55.161 55.300 0.138 0.000 1.583 256 M CB -0.575 32.063 32.600 0.064 0.000 1.221 256 M HN 0.443 nan 8.290 nan 0.000 0.518 257 L N 5.602 126.945 121.223 0.201 0.000 2.477 257 L HA 0.206 4.551 4.340 0.008 0.000 0.272 257 L C -0.407 176.541 176.870 0.130 0.000 1.157 257 L CA 0.266 55.256 54.840 0.250 0.000 0.889 257 L CB -0.051 42.212 42.059 0.340 0.000 1.158 257 L HN 0.618 nan 8.230 nan 0.000 0.473 258 I N 5.599 126.164 120.570 -0.008 0.000 2.382 258 I HA 0.343 4.518 4.170 0.008 0.000 0.286 258 I C -2.322 173.528 176.117 -0.446 0.000 1.002 258 I CA -2.194 59.016 61.300 -0.150 0.000 1.135 258 I CB 1.848 39.778 38.000 -0.117 0.000 1.288 258 I HN 0.329 nan 8.210 nan 0.000 0.448 259 P HA 0.269 nan 4.420 nan 0.000 0.286 259 P C -0.837 176.318 177.300 -0.242 0.000 1.269 259 P CA -0.329 62.463 63.100 -0.514 0.000 0.787 259 P CB 1.300 32.878 31.700 -0.203 0.000 0.920 260 V N 2.413 122.217 119.914 -0.184 0.000 2.577 260 V HA 0.359 4.485 4.120 0.008 0.000 0.303 260 V C 0.254 176.365 176.094 0.027 0.000 1.042 260 V CA -0.602 61.671 62.300 -0.045 0.000 0.872 260 V CB 1.882 33.702 31.823 -0.005 0.000 0.998 260 V HN 0.499 nan 8.190 nan 0.000 0.423 261 S N 3.848 119.575 115.700 0.046 0.000 2.537 261 S HA 0.629 5.104 4.470 0.008 0.000 0.275 261 S C 0.003 174.653 174.600 0.084 0.000 1.272 261 S CA -0.321 57.919 58.200 0.066 0.000 1.050 261 S CB 0.595 63.823 63.200 0.047 0.000 0.961 261 S HN 0.720 nan 8.310 nan 0.000 0.496 262 M N 4.258 123.916 119.600 0.096 0.000 3.470 262 M HA 0.381 4.866 4.480 0.008 0.000 0.454 262 M C 0.769 177.129 176.300 0.100 0.000 1.631 262 M CA 0.128 55.484 55.300 0.092 0.000 0.732 262 M CB -0.095 32.562 32.600 0.095 0.000 1.454 262 M HN 0.563 nan 8.290 nan 0.000 0.521 263 S N -0.084 115.665 115.700 0.082 0.000 2.383 263 S HA -0.075 4.400 4.470 0.008 0.000 0.227 263 S C 1.589 176.226 174.600 0.063 0.000 1.026 263 S CA 1.289 59.530 58.200 0.067 0.000 0.981 263 S CB 0.018 63.237 63.200 0.032 0.000 0.818 263 S HN 0.538 nan 8.310 nan 0.000 0.472 264 E N 1.469 121.704 120.200 0.059 0.000 2.028 264 E HA 0.029 4.384 4.350 0.008 0.000 0.190 264 E C 2.168 178.816 176.600 0.080 0.000 0.984 264 E CA 0.687 57.120 56.400 0.056 0.000 0.800 264 E CB -0.561 29.164 29.700 0.042 0.000 0.758 264 E HN 0.433 nan 8.360 nan 0.000 0.448 265 L N 1.126 122.410 121.223 0.102 0.000 2.191 265 L HA -0.132 4.213 4.340 0.008 0.000 0.212 265 L C 2.564 179.539 176.870 0.175 0.000 1.103 265 L CA 0.920 55.864 54.840 0.174 0.000 0.769 265 L CB -0.395 41.789 42.059 0.208 0.000 0.908 265 L HN 0.202 nan 8.230 nan 0.000 0.438 266 E N 1.039 121.314 120.200 0.125 0.000 2.160 266 E HA -0.264 4.091 4.350 0.008 0.000 0.195 266 E C 1.986 178.633 176.600 0.079 0.000 0.991 266 E CA 1.241 57.702 56.400 0.101 0.000 0.810 266 E CB 0.133 29.907 29.700 0.123 0.000 0.742 266 E HN 0.446 nan 8.360 nan 0.000 0.466 267 K N -0.024 120.424 120.400 0.079 0.000 2.113 267 K HA -0.152 4.173 4.320 0.008 0.000 0.208 267 K C 1.732 178.365 176.600 0.055 0.000 1.047 267 K CA 1.580 57.903 56.287 0.059 0.000 0.928 267 K CB -0.061 32.471 32.500 0.052 0.000 0.716 267 K HN 0.178 nan 8.250 nan 0.000 0.446 268 V N -1.832 118.132 119.914 0.084 0.000 3.039 268 V HA 0.164 4.289 4.120 0.008 0.000 0.369 268 V C -0.767 175.322 176.094 -0.008 0.000 1.344 268 V CA -0.377 61.971 62.300 0.080 0.000 1.270 268 V CB -0.424 31.503 31.823 0.175 0.000 1.284 268 V HN 0.220 nan 8.190 nan 0.000 0.518 269 D N -0.224 120.157 120.400 -0.032 0.000 3.041 269 D HA -0.132 4.513 4.640 0.008 0.000 0.220 269 D C 0.785 176.945 176.300 -0.234 0.000 1.157 269 D CA 1.452 55.386 54.000 -0.110 0.000 0.876 269 D CB -1.371 39.344 40.800 -0.142 0.000 1.107 269 D HN 0.870 nan 8.370 nan 0.000 0.422 270 G N 0.176 108.877 108.800 -0.166 0.000 2.339 270 G HA2 0.542 4.507 3.960 0.008 0.000 0.287 270 G HA3 0.542 4.507 3.960 0.008 0.000 0.287 270 G C 0.529 175.448 174.900 0.032 0.000 1.163 270 G CA -0.436 44.587 45.100 -0.128 0.000 0.872 270 G HN 0.143 nan 8.290 nan 0.000 0.464 271 L N 1.624 122.852 121.223 0.008 0.000 2.464 271 L HA 0.433 4.778 4.340 0.008 0.000 0.264 271 L C 1.585 178.495 176.870 0.068 0.000 1.062 271 L CA -1.039 53.829 54.840 0.046 0.000 0.935 271 L CB 0.952 43.025 42.059 0.023 0.000 1.603 271 L HN 0.394 nan 8.230 nan 0.000 0.528 272 L N -0.199 121.082 121.223 0.097 0.000 2.044 272 L HA -0.140 4.206 4.340 0.008 0.000 0.205 272 L C 2.640 179.647 176.870 0.228 0.000 1.075 272 L CA 1.827 56.778 54.840 0.185 0.000 0.747 272 L CB -0.531 41.644 42.059 0.194 0.000 0.903 272 L HN 0.917 nan 8.230 nan 0.000 0.435 273 T N -3.694 110.948 114.554 0.147 0.000 2.915 273 T HA -0.158 4.197 4.350 0.008 0.000 0.269 273 T C 1.850 176.627 174.700 0.129 0.000 1.071 273 T CA 1.037 63.220 62.100 0.137 0.000 1.132 273 T CB -0.953 67.964 68.868 0.082 0.000 0.878 273 T HN 0.368 nan 8.240 nan 0.000 0.479 274 C N 0.730 120.094 119.300 0.105 0.000 2.419 274 C HA 0.087 4.552 4.460 0.008 0.000 0.283 274 C C 2.735 177.851 174.990 0.209 0.000 1.373 274 C CA -0.363 58.731 59.018 0.126 0.000 1.781 274 C CB -1.788 26.007 27.740 0.091 0.000 1.886 274 C HN 0.657 nan 8.230 nan 0.000 0.520 275 C N 1.397 120.786 119.300 0.148 0.000 2.791 275 C HA 0.286 4.751 4.460 0.008 0.000 0.270 275 C C 1.213 176.320 174.990 0.196 0.000 1.257 275 C CA 0.127 59.178 59.018 0.056 0.000 1.699 275 C CB -2.078 25.372 27.740 -0.484 0.000 1.904 275 C HN 0.801 nan 8.230 nan 0.000 0.603 276 S N -1.318 114.524 115.700 0.237 0.000 2.588 276 S HA 0.718 5.193 4.470 0.008 0.000 0.269 276 S C -1.411 173.263 174.600 0.125 0.000 1.157 276 S CA -0.537 57.782 58.200 0.199 0.000 0.824 276 S CB 1.401 64.737 63.200 0.227 0.000 1.126 276 S HN -0.112 nan 8.310 nan 0.000 0.464 277 V N 1.877 121.844 119.914 0.089 0.000 2.448 277 V HA 0.494 4.619 4.120 0.008 0.000 0.295 277 V C -0.608 175.510 176.094 0.040 0.000 1.025 277 V CA -0.640 61.695 62.300 0.059 0.000 0.859 277 V CB 1.202 33.055 31.823 0.050 0.000 0.988 277 V HN 0.829 nan 8.190 nan 0.000 0.431 278 L N 5.935 127.170 121.223 0.020 0.000 2.325 278 L HA 0.675 5.020 4.340 0.008 0.000 0.279 278 L C -0.647 176.221 176.870 -0.004 0.000 1.054 278 L CA -0.434 54.406 54.840 -0.000 0.000 0.804 278 L CB 1.528 43.568 42.059 -0.032 0.000 1.200 278 L HN 0.467 nan 8.230 nan 0.000 0.436 279 I N 1.914 122.491 120.570 0.012 0.000 2.534 279 I HA 0.253 4.428 4.170 0.008 0.000 0.288 279 I C -0.786 175.349 176.117 0.031 0.000 1.077 279 I CA -0.529 60.777 61.300 0.010 0.000 1.051 279 I CB 2.193 40.195 38.000 0.004 0.000 1.234 279 I HN 0.468 nan 8.210 nan 0.000 0.425 280 N N 5.503 124.207 118.700 0.007 0.000 2.485 280 N HA 0.201 4.946 4.740 0.008 0.000 0.243 280 N C -0.893 174.630 175.510 0.022 0.000 0.987 280 N CA -0.311 52.753 53.050 0.024 0.000 0.940 280 N CB 0.823 39.315 38.487 0.008 0.000 1.122 280 N HN 0.312 nan 8.380 nan 0.000 0.509 281 K N 3.067 123.498 120.400 0.053 0.000 2.263 281 K HA 0.282 4.607 4.320 0.008 0.000 0.272 281 K C -0.083 176.546 176.600 0.048 0.000 1.033 281 K CA -0.321 55.977 56.287 0.017 0.000 0.884 281 K CB 0.736 33.209 32.500 -0.044 0.000 1.107 281 K HN 0.544 nan 8.250 nan 0.000 0.460 282 K N 0.000 120.417 120.400 0.028 0.000 2.780 282 K HA 0.000 4.325 4.320 0.008 0.000 0.191 282 K CA 0.000 56.305 56.287 0.030 0.000 0.838 282 K CB 0.000 32.516 32.500 0.026 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543