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 2ars_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGRLLLLETP GNTRXSLAYD EAIYRSFQYG DKPILRFYRH DRSVIIGYFQ DATA SEQUENCE VAEEEVDLDY XKKNGIXLAR RYTGGGAVYH DLGDLNFSVV RSSDDXDITS DATA SEQUENCE XFRTXNEAVV NSLRILGLDA RPGELNDVSI PVNKKTDIXA GEKKIXGAAG DATA SEQUENCE AXRKGAKLWH AAXLVHTDLD XLSAVLKXXX XXXXXXXXXS TRERVANVTD DATA SEQUENCE FVDVSIDEVR NALIRGFSET LHIDFREDTI TEKEESLARE LFDKKYSTEE DATA SEQUENCE WNXGLL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.519 176.600 -0.134 0.000 1.382 2 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 3 G N 2.472 111.165 108.800 -0.179 0.000 2.658 3 G HA2 0.727 4.689 3.960 0.003 0.000 0.292 3 G HA3 0.727 4.689 3.960 0.003 0.000 0.292 3 G C -1.114 173.848 174.900 0.103 0.000 1.320 3 G CA -0.881 44.132 45.100 -0.145 0.000 0.933 3 G HN 0.316 nan 8.290 nan 0.000 0.476 4 R N -0.084 120.573 120.500 0.262 0.000 2.338 4 R HA 0.386 4.728 4.340 0.003 0.000 0.317 4 R C -1.322 175.163 176.300 0.309 0.000 0.968 4 R CA -0.773 55.473 56.100 0.242 0.000 0.849 4 R CB 2.078 32.476 30.300 0.163 0.000 1.128 4 R HN 0.302 nan 8.270 nan 0.000 0.448 5 L N 5.242 126.603 121.223 0.230 0.000 2.262 5 L HA 0.381 4.723 4.340 0.003 0.000 0.288 5 L C -1.217 175.716 176.870 0.105 0.000 1.035 5 L CA -0.177 54.763 54.840 0.168 0.000 0.820 5 L CB 0.905 43.072 42.059 0.180 0.000 1.204 5 L HN 0.517 nan 8.230 nan 0.000 0.424 6 L N 6.773 128.040 121.223 0.074 0.000 2.294 6 L HA 0.395 4.736 4.340 0.003 0.000 0.283 6 L C -0.340 176.564 176.870 0.057 0.000 1.015 6 L CA -0.475 54.385 54.840 0.033 0.000 0.831 6 L CB 1.320 43.368 42.059 -0.018 0.000 1.217 6 L HN 0.554 nan 8.230 nan 0.000 0.420 7 L N 5.334 126.585 121.223 0.047 0.000 2.536 7 L HA 0.273 4.615 4.340 0.003 0.000 0.242 7 L C -0.399 176.470 176.870 -0.001 0.000 1.280 7 L CA -0.232 54.647 54.840 0.065 0.000 1.221 7 L CB 0.277 42.359 42.059 0.037 0.000 1.449 7 L HN 0.434 nan 8.230 nan 0.000 0.405 8 L N 1.471 122.667 121.223 -0.045 0.000 2.265 8 L HA 0.468 4.810 4.340 0.003 0.000 0.289 8 L C -0.172 176.616 176.870 -0.137 0.000 1.033 8 L CA 0.334 55.064 54.840 -0.184 0.000 0.814 8 L CB 1.089 42.924 42.059 -0.373 0.000 1.203 8 L HN 0.315 nan 8.230 nan 0.000 0.423 9 E N 2.095 122.244 120.200 -0.085 0.000 2.393 9 E HA 0.656 5.008 4.350 0.003 0.000 0.265 9 E C -0.870 175.778 176.600 0.080 0.000 0.941 9 E CA -0.713 55.706 56.400 0.033 0.000 0.801 9 E CB 2.194 31.937 29.700 0.072 0.000 1.313 9 E HN 0.505 nan 8.360 nan 0.000 0.435 10 T N 1.795 116.432 114.554 0.139 0.000 4.314 10 T HA 0.172 4.524 4.350 0.003 0.000 0.262 10 T C -2.690 172.078 174.700 0.113 0.000 0.939 10 T CA -0.678 61.497 62.100 0.125 0.000 1.179 10 T CB 0.467 69.415 68.868 0.133 0.000 0.973 10 T HN 0.254 nan 8.240 nan 0.000 0.525 11 P HA 0.270 nan 4.420 nan 0.000 0.265 11 P C 1.095 178.439 177.300 0.074 0.000 1.187 11 P CA 1.132 64.298 63.100 0.110 0.000 0.766 11 P CB 0.718 32.467 31.700 0.080 0.000 0.820 12 G N 2.022 110.867 108.800 0.076 0.000 2.279 12 G HA2 -0.219 3.743 3.960 0.003 0.000 0.223 12 G HA3 -0.219 3.743 3.960 0.003 0.000 0.223 12 G C 0.339 175.262 174.900 0.040 0.000 1.015 12 G CA 0.025 45.154 45.100 0.049 0.000 0.621 12 G HN 0.718 nan 8.290 nan 0.000 0.506 13 N N 0.827 119.547 118.700 0.033 0.000 2.716 13 N HA 0.442 5.184 4.740 0.003 0.000 0.253 13 N C 1.238 176.748 175.510 -0.001 0.000 1.170 13 N CA 0.515 53.568 53.050 0.004 0.000 0.807 13 N CB 0.744 39.182 38.487 -0.081 0.000 1.183 13 N HN 0.096 nan 8.380 nan 0.000 0.524 14 T N 0.872 115.416 114.554 -0.016 0.000 2.788 14 T HA -0.016 4.336 4.350 0.003 0.000 0.268 14 T C 1.116 175.744 174.700 -0.119 0.000 1.044 14 T CA 1.053 63.055 62.100 -0.164 0.000 1.139 14 T CB 0.145 68.854 68.868 -0.266 0.000 0.867 14 T HN 0.375 nan 8.240 nan 0.000 0.454 18 L N 2.278 123.348 121.223 -0.257 0.000 2.141 18 L HA 0.130 4.472 4.340 0.003 0.000 0.209 18 L C 2.863 179.311 176.870 -0.703 0.000 1.094 18 L CA 1.479 56.094 54.840 -0.374 0.000 0.763 18 L CB -0.585 41.309 42.059 -0.275 0.000 0.908 18 L HN 0.511 nan 8.230 nan 0.000 0.437 19 A N -0.604 121.650 122.820 -0.944 0.000 1.933 19 A HA -0.238 4.084 4.320 0.003 0.000 0.218 19 A C 2.039 179.380 177.584 -0.404 0.000 1.175 19 A CA 1.372 52.890 52.037 -0.864 0.000 0.628 19 A CB -0.722 17.948 19.000 -0.550 0.000 0.814 19 A HN 0.314 nan 8.150 nan 0.000 0.444 20 Y N 0.539 120.643 120.300 -0.326 0.000 2.165 20 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 20 Y C 2.338 178.096 175.900 -0.235 0.000 1.155 20 Y CA 1.363 59.314 58.100 -0.249 0.000 1.164 20 Y CB -0.622 37.675 38.460 -0.272 0.000 0.978 20 Y HN 0.324 nan 8.280 nan 0.000 0.513 21 D N -0.208 120.111 120.400 -0.135 0.000 2.092 21 D HA -0.198 4.443 4.640 0.003 0.000 0.193 21 D C 2.162 178.430 176.300 -0.055 0.000 0.994 21 D CA 1.567 55.482 54.000 -0.142 0.000 0.828 21 D CB -0.313 40.358 40.800 -0.215 0.000 0.963 21 D HN 0.459 nan 8.370 nan 0.000 0.450 22 E N 0.054 120.202 120.200 -0.088 0.000 2.150 22 E HA -0.144 4.208 4.350 0.003 0.000 0.193 22 E C 1.919 178.509 176.600 -0.015 0.000 0.985 22 E CA 0.872 57.240 56.400 -0.054 0.000 0.814 22 E CB 0.037 29.681 29.700 -0.092 0.000 0.752 22 E HN 0.180 nan 8.360 nan 0.000 0.466 23 A N 1.866 124.671 122.820 -0.026 0.000 1.865 23 A HA -0.200 4.122 4.320 0.003 0.000 0.217 23 A C 2.270 179.884 177.584 0.050 0.000 1.191 23 A CA 1.804 53.844 52.037 0.006 0.000 0.623 23 A CB -1.000 18.016 19.000 0.026 0.000 0.826 23 A HN 0.532 nan 8.150 nan 0.000 0.444 24 I N -3.604 117.012 120.570 0.077 0.000 2.361 24 I HA -0.205 3.967 4.170 0.003 0.000 0.251 24 I C 2.422 178.652 176.117 0.188 0.000 1.133 24 I CA 2.155 63.525 61.300 0.117 0.000 1.413 24 I CB -0.546 37.508 38.000 0.091 0.000 1.073 24 I HN 0.367 nan 8.210 nan 0.000 0.424 25 Y N 2.335 122.640 120.300 0.008 0.000 2.153 25 Y HA -0.040 4.513 4.550 0.004 0.000 0.289 25 Y C 2.711 178.636 175.900 0.042 0.000 1.127 25 Y CA 1.345 59.445 58.100 0.001 0.000 1.131 25 Y CB -0.395 38.036 38.460 -0.047 0.000 0.995 25 Y HN -0.030 nan 8.280 nan 0.000 0.505 26 R N -0.836 119.575 120.500 -0.147 0.000 2.115 26 R HA -0.114 4.228 4.340 0.003 0.000 0.230 26 R C 2.596 178.839 176.300 -0.095 0.000 1.111 26 R CA 1.248 57.202 56.100 -0.244 0.000 0.976 26 R CB -0.456 29.737 30.300 -0.179 0.000 0.870 26 R HN 0.250 nan 8.270 nan 0.000 0.445 27 S N -0.011 115.687 115.700 -0.004 0.000 2.489 27 S HA -0.035 4.437 4.470 0.003 0.000 0.228 27 S C 0.373 175.009 174.600 0.060 0.000 0.995 27 S CA -0.049 58.163 58.200 0.022 0.000 0.934 27 S CB -0.109 63.111 63.200 0.033 0.000 0.771 27 S HN 0.175 nan 8.310 nan 0.000 0.522 28 F N 2.860 122.784 119.950 -0.044 0.000 2.572 28 F HA 0.271 4.800 4.527 0.003 0.000 0.370 28 F C 0.409 176.201 175.800 -0.013 0.000 1.103 28 F CA 0.254 58.247 58.000 -0.012 0.000 1.286 28 F CB 0.499 39.515 39.000 0.026 0.000 1.105 28 F HN 0.173 nan 8.300 nan 0.000 0.583 29 Q N 4.712 124.256 119.800 -0.426 0.000 2.377 29 Q HA 0.164 4.506 4.340 0.003 0.000 0.271 29 Q C -1.407 174.452 176.000 -0.236 0.000 1.077 29 Q CA -1.218 54.478 55.803 -0.179 0.000 0.820 29 Q CB 2.205 30.851 28.738 -0.155 0.000 1.347 29 Q HN 0.675 nan 8.270 nan 0.000 0.444 30 Y N 0.675 120.969 120.300 -0.011 0.000 2.805 30 Y HA 0.079 4.631 4.550 0.003 0.000 0.331 30 Y C 1.224 177.101 175.900 -0.038 0.000 1.241 30 Y CA 2.418 60.564 58.100 0.076 0.000 1.546 30 Y CB 0.112 38.619 38.460 0.077 0.000 1.248 30 Y HN 0.920 nan 8.280 nan 0.000 0.559 31 G N 3.392 111.897 108.800 -0.491 0.000 2.213 31 G HA2 -0.263 3.699 3.960 0.003 0.000 0.226 31 G HA3 -0.263 3.699 3.960 0.003 0.000 0.226 31 G C 0.079 174.815 174.900 -0.273 0.000 0.992 31 G CA -0.001 44.888 45.100 -0.352 0.000 0.632 31 G HN 0.617 nan 8.290 nan 0.000 0.511 32 D N 1.038 121.163 120.400 -0.458 0.000 2.369 32 D HA 0.378 5.020 4.640 0.003 0.000 0.241 32 D C 0.947 177.150 176.300 -0.162 0.000 1.271 32 D CA 0.143 53.863 54.000 -0.466 0.000 0.942 32 D CB 0.362 40.572 40.800 -0.983 0.000 1.129 32 D HN 0.351 nan 8.370 nan 0.000 0.476 33 K N 1.020 121.390 120.400 -0.049 0.000 2.350 33 K HA 0.236 4.558 4.320 0.003 0.000 0.279 33 K C -2.219 174.543 176.600 0.270 0.000 1.027 33 K CA -1.201 55.129 56.287 0.072 0.000 0.969 33 K CB 0.320 32.846 32.500 0.045 0.000 0.954 33 K HN 0.141 nan 8.250 nan 0.000 0.474 34 P HA 0.052 nan 4.420 nan 0.000 0.269 34 P C -0.638 176.885 177.300 0.372 0.000 1.215 34 P CA 0.256 63.538 63.100 0.302 0.000 0.780 34 P CB 0.502 32.313 31.700 0.186 0.000 0.898 35 I N 2.342 123.117 120.570 0.342 0.000 2.509 35 I HA 0.420 4.591 4.170 0.003 0.000 0.293 35 I C -0.670 175.536 176.117 0.147 0.000 1.020 35 I CA -0.913 60.551 61.300 0.273 0.000 1.088 35 I CB 1.832 39.946 38.000 0.189 0.000 1.267 35 I HN 0.123 nan 8.210 nan 0.000 0.430 36 L N 7.119 128.339 121.223 -0.006 0.000 2.372 36 L HA 0.551 4.893 4.340 0.003 0.000 0.274 36 L C -0.770 175.953 176.870 -0.246 0.000 0.988 36 L CA -0.213 54.423 54.840 -0.340 0.000 0.833 36 L CB 1.279 42.759 42.059 -0.965 0.000 1.236 36 L HN 0.619 nan 8.230 nan 0.000 0.410 37 R N 4.227 124.586 120.500 -0.235 0.000 2.562 37 R HA 0.594 4.936 4.340 0.003 0.000 0.298 37 R C -1.791 174.408 176.300 -0.167 0.000 0.961 37 R CA -0.502 55.535 56.100 -0.105 0.000 0.881 37 R CB 1.103 31.380 30.300 -0.038 0.000 1.159 37 R HN 0.555 nan 8.270 nan 0.000 0.450 38 F N 4.687 124.713 119.950 0.127 0.000 2.495 38 F HA 0.480 5.009 4.527 0.003 0.000 0.327 38 F C -0.587 175.334 175.800 0.202 0.000 1.103 38 F CA -0.272 57.788 58.000 0.099 0.000 0.949 38 F CB 1.510 40.480 39.000 -0.050 0.000 1.142 38 F HN 0.498 nan 8.300 nan 0.000 0.457 39 Y N -0.273 120.071 120.300 0.074 0.000 2.725 39 Y HA 0.839 5.391 4.550 0.004 0.000 0.333 39 Y C -1.561 174.256 175.900 -0.138 0.000 1.242 39 Y CA -2.144 55.931 58.100 -0.041 0.000 1.059 39 Y CB 1.322 39.731 38.460 -0.086 0.000 1.306 39 Y HN 0.510 nan 8.280 nan 0.000 0.454 40 R N 0.324 120.788 120.500 -0.060 0.000 2.740 40 R HA 0.550 4.892 4.340 0.003 0.000 0.273 40 R C -1.771 174.469 176.300 -0.099 0.000 0.998 40 R CA -1.117 54.861 56.100 -0.203 0.000 0.900 40 R CB 2.068 32.314 30.300 -0.090 0.000 1.223 40 R HN 0.688 nan 8.270 nan 0.000 0.466 41 H N 0.014 119.119 119.070 0.059 0.000 2.569 41 H HA 0.276 4.834 4.556 0.003 0.000 0.357 41 H C -0.683 174.660 175.328 0.025 0.000 1.153 41 H CA -0.765 55.334 56.048 0.086 0.000 1.193 41 H CB 1.735 31.591 29.762 0.156 0.000 1.602 41 H HN 0.498 nan 8.280 nan 0.000 0.523 42 D N 0.816 121.310 120.400 0.156 0.000 2.423 42 D HA 0.096 4.737 4.640 0.003 0.000 0.255 42 D C -0.022 176.300 176.300 0.036 0.000 1.174 42 D CA -0.600 53.445 54.000 0.075 0.000 1.008 42 D CB 1.039 41.879 40.800 0.067 0.000 1.101 42 D HN 0.390 nan 8.370 nan 0.000 0.516 43 R N 0.539 121.049 120.500 0.016 0.000 2.912 43 R HA 0.022 4.363 4.340 0.003 0.000 0.308 43 R C -0.140 176.157 176.300 -0.006 0.000 0.787 43 R CA 0.610 56.708 56.100 -0.004 0.000 1.117 43 R CB -0.807 29.568 30.300 0.126 0.000 0.893 43 R HN 0.405 nan 8.270 nan 0.000 0.401 44 S N -0.090 115.538 115.700 -0.121 0.000 2.595 44 S HA 0.397 4.869 4.470 0.003 0.000 0.270 44 S C -0.889 173.674 174.600 -0.061 0.000 1.145 44 S CA -1.198 56.979 58.200 -0.038 0.000 0.825 44 S CB 1.636 64.804 63.200 -0.055 0.000 1.107 44 S HN 0.166 nan 8.310 nan 0.000 0.461 45 V N 2.024 121.949 119.914 0.018 0.000 2.448 45 V HA 0.542 4.664 4.120 0.003 0.000 0.295 45 V C -0.980 175.077 176.094 -0.062 0.000 1.025 45 V CA -0.674 61.644 62.300 0.029 0.000 0.859 45 V CB 1.414 33.307 31.823 0.117 0.000 0.988 45 V HN 0.814 nan 8.190 nan 0.000 0.431 46 I N 6.294 126.781 120.570 -0.138 0.000 2.339 46 I HA 0.494 4.666 4.170 0.003 0.000 0.290 46 I C 0.080 176.171 176.117 -0.044 0.000 0.994 46 I CA -0.343 60.888 61.300 -0.115 0.000 1.191 46 I CB 1.491 39.368 38.000 -0.205 0.000 1.343 46 I HN 0.607 nan 8.210 nan 0.000 0.458 47 I N 2.046 122.602 120.570 -0.024 0.000 2.577 47 I HA 0.835 5.007 4.170 0.003 0.000 0.305 47 I C 0.695 176.808 176.117 -0.007 0.000 0.986 47 I CA -0.669 60.618 61.300 -0.022 0.000 1.189 47 I CB 1.750 39.716 38.000 -0.057 0.000 1.355 47 I HN 0.521 nan 8.210 nan 0.000 0.476 48 G N 2.005 110.813 108.800 0.012 0.000 2.606 48 G HA2 0.045 4.006 3.960 0.003 0.000 0.252 48 G HA3 0.045 4.006 3.960 0.003 0.000 0.252 48 G C 0.041 174.923 174.900 -0.030 0.000 1.206 48 G CA -0.265 44.867 45.100 0.053 0.000 0.861 48 G HN 0.853 nan 8.290 nan 0.000 0.561 49 Y N 0.626 120.824 120.300 -0.170 0.000 2.114 49 Y HA -0.176 4.376 4.550 0.003 0.000 0.282 49 Y C 1.980 177.566 175.900 -0.524 0.000 1.165 49 Y CA 1.740 59.577 58.100 -0.439 0.000 1.148 49 Y CB -0.262 37.826 38.460 -0.621 0.000 0.972 49 Y HN 0.377 nan 8.280 nan 0.000 0.504 50 F N 0.705 120.543 119.950 -0.186 0.000 2.769 50 F HA 0.132 4.661 4.527 0.003 0.000 0.304 50 F C 0.797 176.470 175.800 -0.213 0.000 1.158 50 F CA 0.037 57.888 58.000 -0.248 0.000 1.398 50 F CB -0.365 38.588 39.000 -0.078 0.000 1.094 50 F HN 0.048 nan 8.300 nan 0.000 0.553 51 Q N -0.150 119.584 119.800 -0.111 0.000 2.204 51 Q HA 0.628 4.970 4.340 0.003 0.000 0.254 51 Q C -0.842 175.058 176.000 -0.166 0.000 0.981 51 Q CA -0.970 54.777 55.803 -0.094 0.000 0.897 51 Q CB 2.944 31.646 28.738 -0.059 0.000 1.273 51 Q HN -0.115 nan 8.270 nan 0.000 0.464 52 V N 1.242 121.085 119.914 -0.119 0.000 2.444 52 V HA 0.229 4.351 4.120 0.003 0.000 0.294 52 V C 0.658 176.697 176.094 -0.092 0.000 1.022 52 V CA -0.171 62.053 62.300 -0.127 0.000 0.850 52 V CB 1.133 32.896 31.823 -0.101 0.000 0.992 52 V HN 1.036 nan 8.190 nan 0.000 0.426 53 A N 3.322 126.083 122.820 -0.098 0.000 1.940 53 A HA -0.218 4.104 4.320 0.003 0.000 0.221 53 A C 1.747 179.308 177.584 -0.038 0.000 1.190 53 A CA 2.287 54.286 52.037 -0.063 0.000 0.647 53 A CB -0.331 18.632 19.000 -0.060 0.000 0.821 53 A HN 0.897 nan 8.150 nan 0.000 0.457 54 E N -1.062 119.114 120.200 -0.040 0.000 2.482 54 E HA -0.086 4.266 4.350 0.003 0.000 0.196 54 E C 1.406 177.991 176.600 -0.025 0.000 1.047 54 E CA 0.851 57.235 56.400 -0.027 0.000 0.869 54 E CB 0.013 29.697 29.700 -0.027 0.000 0.836 54 E HN 0.700 nan 8.360 nan 0.000 0.520 55 E N 0.046 120.227 120.200 -0.031 0.000 2.340 55 E HA -0.014 4.338 4.350 0.003 0.000 0.198 55 E C 1.467 178.053 176.600 -0.023 0.000 0.961 55 E CA 0.428 56.812 56.400 -0.028 0.000 0.905 55 E CB 0.460 30.141 29.700 -0.032 0.000 0.884 55 E HN 0.052 nan 8.360 nan 0.000 0.491 56 E N -0.221 119.966 120.200 -0.022 0.000 2.340 56 E HA 0.093 4.445 4.350 0.003 0.000 0.198 56 E C 0.700 177.297 176.600 -0.006 0.000 0.961 56 E CA 0.361 56.753 56.400 -0.014 0.000 0.905 56 E CB 0.857 30.549 29.700 -0.014 0.000 0.884 56 E HN 0.169 nan 8.360 nan 0.000 0.491 57 V N -1.435 118.478 119.914 -0.001 0.000 3.141 57 V HA 0.501 4.623 4.120 0.003 0.000 0.312 57 V C -0.600 175.508 176.094 0.022 0.000 1.157 57 V CA -1.138 61.172 62.300 0.017 0.000 1.041 57 V CB 2.487 34.334 31.823 0.040 0.000 1.071 57 V HN -0.190 nan 8.190 nan 0.000 0.441 58 D N 1.320 121.748 120.400 0.046 0.000 2.485 58 D HA 0.352 4.994 4.640 0.003 0.000 0.221 58 D C 1.165 177.526 176.300 0.101 0.000 1.112 58 D CA -0.192 53.846 54.000 0.064 0.000 0.911 58 D CB 1.059 41.898 40.800 0.065 0.000 1.019 58 D HN 0.649 nan 8.370 nan 0.000 0.516 59 L N 2.150 123.409 121.223 0.061 0.000 2.189 59 L HA -0.177 4.165 4.340 0.003 0.000 0.214 59 L C 1.720 178.624 176.870 0.057 0.000 1.097 59 L CA 0.915 55.786 54.840 0.052 0.000 0.764 59 L CB -0.145 41.930 42.059 0.025 0.000 0.900 59 L HN 0.332 nan 8.230 nan 0.000 0.436 60 D N -0.913 119.528 120.400 0.068 0.000 2.103 60 D HA -0.157 4.485 4.640 0.003 0.000 0.199 60 D C 1.047 177.397 176.300 0.083 0.000 0.978 60 D CA 0.855 54.892 54.000 0.062 0.000 0.829 60 D CB -0.092 40.745 40.800 0.061 0.000 0.981 60 D HN 0.181 nan 8.370 nan 0.000 0.464 64 K N 0.727 121.067 120.400 -0.101 0.000 2.217 64 K HA 0.107 4.429 4.320 0.003 0.000 0.202 64 K C 0.934 177.442 176.600 -0.153 0.000 1.051 64 K CA 0.946 57.165 56.287 -0.112 0.000 0.952 64 K CB 0.070 32.504 32.500 -0.110 0.000 0.736 64 K HN 0.158 nan 8.250 nan 0.000 0.453 65 N N 0.197 118.755 118.700 -0.237 0.000 2.280 65 N HA 0.012 4.754 4.740 0.003 0.000 0.192 65 N C 0.316 175.771 175.510 -0.091 0.000 1.109 65 N CA 0.565 53.488 53.050 -0.211 0.000 0.855 65 N CB 1.233 39.491 38.487 -0.383 0.000 0.974 65 N HN 0.252 nan 8.380 nan 0.000 0.482 66 G N 1.844 110.607 108.800 -0.062 0.000 2.314 66 G HA2 -0.261 3.701 3.960 0.003 0.000 0.292 66 G HA3 -0.261 3.701 3.960 0.003 0.000 0.292 66 G C 0.042 174.951 174.900 0.015 0.000 1.059 66 G CA 0.247 45.339 45.100 -0.014 0.000 0.982 66 G HN 0.290 nan 8.290 nan 0.000 0.505 70 A N 4.219 127.051 122.820 0.020 0.000 2.539 70 A HA 0.930 5.252 4.320 0.003 0.000 0.296 70 A C -1.449 176.172 177.584 0.061 0.000 1.073 70 A CA -0.693 51.387 52.037 0.072 0.000 0.700 70 A CB 1.944 20.976 19.000 0.054 0.000 1.296 70 A HN 0.810 nan 8.150 nan 0.000 0.405 71 R N 0.938 121.522 120.500 0.140 0.000 2.494 71 R HA 0.576 4.918 4.340 0.003 0.000 0.305 71 R C 0.020 176.544 176.300 0.374 0.000 0.959 71 R CA -0.584 55.543 56.100 0.045 0.000 0.864 71 R CB 1.114 31.181 30.300 -0.388 0.000 1.159 71 R HN 0.944 nan 8.270 nan 0.000 0.446 72 R N 2.507 123.186 120.500 0.299 0.000 2.607 72 R HA 0.149 4.491 4.340 0.003 0.000 0.261 72 R C 0.223 176.866 176.300 0.571 0.000 1.051 72 R CA -0.689 55.688 56.100 0.462 0.000 1.110 72 R CB 0.216 30.678 30.300 0.270 0.000 1.158 72 R HN 0.665 nan 8.270 nan 0.000 0.543 73 Y N 0.955 121.533 120.300 0.463 0.000 2.314 73 Y HA -0.063 4.489 4.550 0.003 0.000 0.293 73 Y C 0.611 176.614 175.900 0.172 0.000 1.129 73 Y CA 1.474 59.790 58.100 0.360 0.000 1.201 73 Y CB 0.070 38.691 38.460 0.268 0.000 0.999 73 Y HN 0.761 nan 8.280 nan 0.000 0.541 74 T N -0.774 113.893 114.554 0.188 0.000 2.904 74 T HA 0.534 4.886 4.350 0.003 0.000 0.290 74 T C 0.898 175.684 174.700 0.143 0.000 1.018 74 T CA -0.380 61.785 62.100 0.107 0.000 1.075 74 T CB 1.252 70.294 68.868 0.291 0.000 0.986 74 T HN 0.377 nan 8.240 nan 0.000 0.523 75 G N -0.268 108.636 108.800 0.174 0.000 2.525 75 G HA2 0.581 4.543 3.960 0.003 0.000 0.276 75 G HA3 0.581 4.543 3.960 0.003 0.000 0.276 75 G C 0.529 175.544 174.900 0.191 0.000 1.388 75 G CA -0.292 44.985 45.100 0.296 0.000 1.050 75 G HN 1.777 nan 8.290 nan 0.000 0.520 76 G N -2.610 106.290 108.800 0.167 0.000 2.566 76 G HA2 0.462 4.424 3.960 0.003 0.000 0.599 76 G HA3 0.462 4.424 3.960 0.003 0.000 0.599 76 G C 0.269 175.211 174.900 0.070 0.000 1.292 76 G CA -0.005 45.144 45.100 0.080 0.000 0.922 76 G HN 1.659 nan 8.290 nan 0.000 0.514 77 G N -0.737 108.086 108.800 0.038 0.000 2.525 77 G HA2 0.822 4.784 3.960 0.003 0.000 0.287 77 G HA3 0.822 4.784 3.960 0.003 0.000 0.287 77 G C 0.507 175.429 174.900 0.036 0.000 1.350 77 G CA 0.645 45.764 45.100 0.032 0.000 1.039 77 G HN 2.083 nan 8.290 nan 0.000 0.513 78 A N -1.164 121.673 122.820 0.028 0.000 2.327 78 A HA 0.655 4.977 4.320 0.003 0.000 0.283 78 A C 0.046 177.660 177.584 0.050 0.000 1.127 78 A CA -0.100 51.954 52.037 0.029 0.000 0.810 78 A CB 0.751 19.764 19.000 0.023 0.000 1.066 78 A HN 1.877 nan 8.150 nan 0.000 0.492 79 V N -0.412 119.530 119.914 0.046 0.000 3.007 79 V HA 0.698 4.820 4.120 0.003 0.000 0.311 79 V C -1.016 175.148 176.094 0.117 0.000 1.120 79 V CA -0.938 61.423 62.300 0.102 0.000 0.980 79 V CB 1.356 33.263 31.823 0.141 0.000 1.033 79 V HN 0.902 nan 8.190 nan 0.000 0.429 80 Y N 2.347 122.711 120.300 0.107 0.000 2.330 80 Y HA 0.684 5.236 4.550 0.003 0.000 0.336 80 Y C -0.038 176.050 175.900 0.314 0.000 1.036 80 Y CA -0.243 57.935 58.100 0.129 0.000 1.125 80 Y CB 1.192 39.720 38.460 0.113 0.000 1.194 80 Y HN 0.888 nan 8.280 nan 0.000 0.469 81 H N 4.144 122.832 119.070 -0.637 0.000 2.690 81 H HA 0.442 5.000 4.556 0.003 0.000 0.368 81 H C -1.206 173.726 175.328 -0.661 0.000 1.150 81 H CA -1.047 54.736 56.048 -0.442 0.000 1.174 81 H CB 2.053 31.756 29.762 -0.098 0.000 1.684 81 H HN 0.756 nan 8.280 nan 0.000 0.538 82 D N 0.631 120.895 120.400 -0.228 0.000 2.677 82 D HA 0.061 4.703 4.640 0.003 0.000 0.298 82 D C 0.341 176.592 176.300 -0.081 0.000 1.250 82 D CA -0.832 53.089 54.000 -0.132 0.000 0.888 82 D CB 0.544 41.325 40.800 -0.031 0.000 1.397 82 D HN 0.363 nan 8.370 nan 0.000 0.461 83 L N -0.005 121.198 121.223 -0.034 0.000 2.549 83 L HA 0.149 4.491 4.340 0.003 0.000 0.230 83 L C 1.966 178.728 176.870 -0.181 0.000 1.162 83 L CA 1.282 56.091 54.840 -0.051 0.000 0.834 83 L CB -0.503 41.571 42.059 0.025 0.000 0.947 83 L HN 0.691 nan 8.230 nan 0.000 0.452 84 G N -1.385 107.252 108.800 -0.270 0.000 2.880 84 G HA2 -0.053 3.909 3.960 0.003 0.000 0.209 84 G HA3 -0.053 3.909 3.960 0.003 0.000 0.209 84 G C 0.039 174.675 174.900 -0.440 0.000 1.157 84 G CA -0.124 44.565 45.100 -0.686 0.000 0.779 84 G HN 0.196 nan 8.290 nan 0.000 0.539 85 D N -0.097 120.136 120.400 -0.279 0.000 2.168 85 D HA 0.410 5.052 4.640 0.003 0.000 0.246 85 D C -0.687 175.462 176.300 -0.252 0.000 1.050 85 D CA -0.439 53.408 54.000 -0.255 0.000 0.857 85 D CB 2.443 43.041 40.800 -0.338 0.000 1.169 85 D HN -0.035 nan 8.370 nan 0.000 0.453 86 L N 2.872 123.993 121.223 -0.171 0.000 2.262 86 L HA 0.380 4.722 4.340 0.003 0.000 0.288 86 L C -0.805 176.010 176.870 -0.092 0.000 1.035 86 L CA -0.352 54.427 54.840 -0.101 0.000 0.820 86 L CB 0.291 42.351 42.059 0.002 0.000 1.204 86 L HN 0.199 nan 8.230 nan 0.000 0.424 87 N N 5.102 123.586 118.700 -0.361 0.000 2.487 87 N HA 0.779 5.521 4.740 0.003 0.000 0.292 87 N C -1.363 173.843 175.510 -0.507 0.000 1.108 87 N CA -0.172 52.488 53.050 -0.650 0.000 0.956 87 N CB 1.188 38.884 38.487 -1.317 0.000 1.176 87 N HN 0.499 nan 8.380 nan 0.000 0.484 88 F N -1.962 117.607 119.950 -0.634 0.000 2.665 88 F HA 0.697 5.226 4.527 0.003 0.000 0.308 88 F C -0.869 174.765 175.800 -0.277 0.000 1.112 88 F CA -1.163 56.513 58.000 -0.540 0.000 0.972 88 F CB 1.163 39.639 39.000 -0.873 0.000 1.295 88 F HN 0.392 nan 8.300 nan 0.000 0.440 89 S N 1.209 116.897 115.700 -0.021 0.000 2.570 89 S HA 0.911 5.383 4.470 0.003 0.000 0.286 89 S C -1.614 173.004 174.600 0.030 0.000 1.099 89 S CA -0.823 57.389 58.200 0.020 0.000 0.913 89 S CB 1.944 65.203 63.200 0.099 0.000 1.085 89 S HN 0.795 nan 8.310 nan 0.000 0.480 90 V N 1.806 121.811 119.914 0.152 0.000 2.588 90 V HA 0.640 4.762 4.120 0.003 0.000 0.304 90 V C -0.925 175.219 176.094 0.084 0.000 1.042 90 V CA -0.614 61.767 62.300 0.134 0.000 0.877 90 V CB 1.792 33.767 31.823 0.253 0.000 0.996 90 V HN 0.866 nan 8.190 nan 0.000 0.425 91 V N 5.999 125.922 119.914 0.014 0.000 2.531 91 V HA 0.680 4.802 4.120 0.003 0.000 0.301 91 V C -0.154 175.748 176.094 -0.319 0.000 1.034 91 V CA -0.613 61.596 62.300 -0.152 0.000 0.865 91 V CB 1.891 33.624 31.823 -0.149 0.000 0.995 91 V HN 0.914 nan 8.190 nan 0.000 0.424 92 R N 2.080 122.324 120.500 -0.427 0.000 2.817 92 R HA 0.590 4.932 4.340 0.003 0.000 0.268 92 R C -0.773 175.358 176.300 -0.283 0.000 1.027 92 R CA -0.895 55.020 56.100 -0.307 0.000 0.928 92 R CB 2.110 32.390 30.300 -0.033 0.000 1.228 92 R HN 0.600 nan 8.270 nan 0.000 0.469 93 S N 0.657 116.403 115.700 0.077 0.000 2.562 93 S HA 0.161 4.633 4.470 0.003 0.000 0.281 93 S C -0.136 174.579 174.600 0.192 0.000 1.333 93 S CA -0.052 58.282 58.200 0.223 0.000 1.052 93 S CB 1.031 64.172 63.200 -0.098 0.000 0.884 93 S HN 0.457 nan 8.310 nan 0.000 0.506 94 S N 0.392 116.290 115.700 0.330 0.000 2.521 94 S HA 0.368 4.840 4.470 0.003 0.000 0.295 94 S C -0.434 174.338 174.600 0.287 0.000 1.098 94 S CA -0.773 57.575 58.200 0.247 0.000 0.999 94 S CB 1.015 64.317 63.200 0.171 0.000 1.034 94 S HN 0.673 nan 8.310 nan 0.000 0.483 95 D N 1.998 122.517 120.400 0.200 0.000 2.398 95 D HA 0.184 4.826 4.640 0.003 0.000 0.210 95 D C -0.399 175.943 176.300 0.071 0.000 1.094 95 D CA 0.334 54.411 54.000 0.129 0.000 0.839 95 D CB 0.575 41.457 40.800 0.138 0.000 0.963 95 D HN 0.777 nan 8.370 nan 0.000 0.506 99 I N 1.165 121.804 120.570 0.116 0.000 2.179 99 I HA -0.200 3.972 4.170 0.003 0.000 0.242 99 I C 2.239 178.524 176.117 0.280 0.000 1.088 99 I CA 1.367 62.783 61.300 0.194 0.000 1.357 99 I CB -1.056 37.095 38.000 0.251 0.000 1.051 99 I HN 0.369 nan 8.210 nan 0.000 0.409 100 T N 0.509 115.190 114.554 0.212 0.000 2.699 100 T HA -0.141 4.211 4.350 0.003 0.000 0.268 100 T C 1.392 176.186 174.700 0.157 0.000 1.036 100 T CA 1.098 63.316 62.100 0.197 0.000 1.147 100 T CB -0.275 68.654 68.868 0.102 0.000 0.862 100 T HN 0.276 nan 8.240 nan 0.000 0.446 104 R N 0.853 121.409 120.500 0.093 0.000 2.081 104 R HA -0.000 4.342 4.340 0.003 0.000 0.235 104 R C 0.711 176.957 176.300 -0.091 0.000 1.131 104 R CA 1.807 57.916 56.100 0.014 0.000 0.960 104 R CB -0.322 29.987 30.300 0.015 0.000 0.856 104 R HN 0.135 nan 8.270 nan 0.000 0.436 108 E N 1.568 121.663 120.200 -0.175 0.000 2.077 108 E HA -0.008 4.344 4.350 0.003 0.000 0.193 108 E C 1.667 178.119 176.600 -0.245 0.000 0.989 108 E CA 1.377 57.675 56.400 -0.171 0.000 0.800 108 E CB 0.096 29.694 29.700 -0.170 0.000 0.746 108 E HN 0.314 nan 8.360 nan 0.000 0.452 109 A N 0.569 123.125 122.820 -0.441 0.000 1.902 109 A HA -0.120 4.201 4.320 0.003 0.000 0.217 109 A C 2.395 179.722 177.584 -0.429 0.000 1.181 109 A CA 1.418 53.046 52.037 -0.681 0.000 0.623 109 A CB -0.618 17.425 19.000 -1.595 0.000 0.818 109 A HN 0.229 nan 8.150 nan 0.000 0.443 110 V N -0.461 119.323 119.914 -0.217 0.000 2.307 110 V HA -0.221 3.901 4.120 0.003 0.000 0.245 110 V C 2.575 178.704 176.094 0.058 0.000 1.045 110 V CA 1.921 64.297 62.300 0.126 0.000 1.024 110 V CB -0.800 31.201 31.823 0.296 0.000 0.651 110 V HN 0.361 nan 8.190 nan 0.000 0.449 111 V N 0.865 120.779 119.914 -0.000 0.000 2.287 111 V HA -0.282 3.840 4.120 0.003 0.000 0.248 111 V C 2.368 178.450 176.094 -0.020 0.000 1.053 111 V CA 2.290 64.585 62.300 -0.009 0.000 1.027 111 V CB -0.874 30.933 31.823 -0.027 0.000 0.646 111 V HN 0.590 nan 8.190 nan 0.000 0.447 112 N N 0.125 118.796 118.700 -0.048 0.000 2.166 112 N HA -0.127 4.615 4.740 0.003 0.000 0.186 112 N C 2.081 177.587 175.510 -0.008 0.000 1.019 112 N CA 1.755 54.780 53.050 -0.040 0.000 0.856 112 N CB -0.415 38.029 38.487 -0.072 0.000 0.993 112 N HN 0.437 nan 8.380 nan 0.000 0.426 113 S N 1.292 117.001 115.700 0.016 0.000 2.356 113 S HA 0.015 4.487 4.470 0.003 0.000 0.223 113 S C 2.150 176.770 174.600 0.034 0.000 1.032 113 S CA 0.696 58.928 58.200 0.054 0.000 1.005 113 S CB -0.304 62.973 63.200 0.127 0.000 0.867 113 S HN 0.248 nan 8.310 nan 0.000 0.449 114 L N 1.036 122.279 121.223 0.035 0.000 2.141 114 L HA -0.031 4.311 4.340 0.003 0.000 0.209 114 L C 2.686 179.556 176.870 -0.001 0.000 1.094 114 L CA 0.943 55.793 54.840 0.017 0.000 0.763 114 L CB -0.429 41.639 42.059 0.013 0.000 0.908 114 L HN 0.245 nan 8.230 nan 0.000 0.437 115 R N 0.561 121.059 120.500 -0.005 0.000 2.120 115 R HA -0.176 4.166 4.340 0.003 0.000 0.234 115 R C 2.243 178.541 176.300 -0.002 0.000 1.123 115 R CA 1.201 57.295 56.100 -0.010 0.000 0.975 115 R CB -0.017 30.275 30.300 -0.013 0.000 0.866 115 R HN 0.232 nan 8.270 nan 0.000 0.446 116 I N 1.180 121.752 120.570 0.003 0.000 2.264 116 I HA -0.269 3.903 4.170 0.003 0.000 0.248 116 I C 1.872 177.993 176.117 0.006 0.000 1.111 116 I CA 1.432 62.735 61.300 0.006 0.000 1.382 116 I CB -0.695 37.311 38.000 0.009 0.000 1.060 116 I HN 0.282 nan 8.210 nan 0.000 0.418 117 L N 0.142 121.369 121.223 0.007 0.000 2.612 117 L HA 0.215 4.557 4.340 0.003 0.000 0.230 117 L C 1.403 178.282 176.870 0.015 0.000 1.140 117 L CA 0.440 55.287 54.840 0.011 0.000 0.896 117 L CB -0.418 41.650 42.059 0.016 0.000 1.065 117 L HN 0.453 nan 8.230 nan 0.000 0.447 118 G N 1.133 109.938 108.800 0.007 0.000 2.143 118 G HA2 -0.299 3.663 3.960 0.003 0.000 0.248 118 G HA3 -0.299 3.663 3.960 0.003 0.000 0.248 118 G C -0.055 174.842 174.900 -0.005 0.000 0.991 118 G CA 0.113 45.216 45.100 0.006 0.000 0.689 118 G HN 0.308 nan 8.290 nan 0.000 0.522 119 L N 1.127 122.335 121.223 -0.025 0.000 2.294 119 L HA 0.579 4.921 4.340 0.003 0.000 0.283 119 L C -0.549 176.260 176.870 -0.103 0.000 1.015 119 L CA -0.923 53.866 54.840 -0.085 0.000 0.831 119 L CB 1.099 43.103 42.059 -0.092 0.000 1.217 119 L HN 0.102 nan 8.230 nan 0.000 0.420 120 D N 4.706 125.032 120.400 -0.122 0.000 2.325 120 D HA 0.534 5.176 4.640 0.003 0.000 0.251 120 D C -0.458 175.765 176.300 -0.128 0.000 1.196 120 D CA 0.154 54.097 54.000 -0.096 0.000 0.866 120 D CB 1.459 42.216 40.800 -0.072 0.000 1.101 120 D HN 0.634 nan 8.370 nan 0.000 0.476 121 A N 4.025 126.793 122.820 -0.086 0.000 2.437 121 A HA 0.978 5.299 4.320 0.003 0.000 0.292 121 A C -0.641 176.922 177.584 -0.035 0.000 1.173 121 A CA -0.868 51.125 52.037 -0.073 0.000 0.785 121 A CB 1.477 20.447 19.000 -0.051 0.000 1.351 121 A HN 0.696 nan 8.150 nan 0.000 0.431 122 R N -0.712 119.778 120.500 -0.017 0.000 2.692 122 R HA 0.618 4.960 4.340 0.003 0.000 0.269 122 R C -3.391 172.918 176.300 0.015 0.000 1.030 122 R CA -1.576 54.522 56.100 -0.004 0.000 0.882 122 R CB 0.808 31.102 30.300 -0.010 0.000 1.250 122 R HN 0.385 nan 8.270 nan 0.000 0.465 123 P HA 0.177 nan 4.420 nan 0.000 0.274 123 P C -0.002 177.310 177.300 0.020 0.000 1.237 123 P CA -0.098 63.022 63.100 0.034 0.000 0.793 123 P CB 0.781 32.503 31.700 0.036 0.000 0.977 124 G N 0.838 109.649 108.800 0.018 0.000 2.683 124 G HA2 0.109 4.071 3.960 0.003 0.000 0.260 124 G HA3 0.109 4.071 3.960 0.003 0.000 0.260 124 G C 0.459 175.358 174.900 -0.002 0.000 1.238 124 G CA -0.343 44.761 45.100 0.006 0.000 0.934 124 G HN 0.648 nan 8.290 nan 0.000 0.534 125 E N -1.424 118.773 120.200 -0.006 0.000 2.514 125 E HA 0.142 4.494 4.350 0.003 0.000 0.215 125 E C 0.313 176.904 176.600 -0.015 0.000 0.946 125 E CA -0.171 56.224 56.400 -0.008 0.000 1.038 125 E CB 0.200 29.898 29.700 -0.004 0.000 1.069 125 E HN 0.288 nan 8.360 nan 0.000 0.503 126 L N 1.817 123.027 121.223 -0.021 0.000 2.334 126 L HA 0.392 4.734 4.340 0.003 0.000 0.275 126 L C -0.054 176.791 176.870 -0.042 0.000 1.036 126 L CA -0.974 53.850 54.840 -0.027 0.000 0.807 126 L CB 1.041 43.086 42.059 -0.023 0.000 1.231 126 L HN -0.057 nan 8.230 nan 0.000 0.438 127 N N 2.343 121.019 118.700 -0.041 0.000 2.949 127 N HA 0.177 4.919 4.740 0.003 0.000 0.243 127 N C -1.222 174.258 175.510 -0.050 0.000 1.113 127 N CA -0.006 53.013 53.050 -0.053 0.000 0.980 127 N CB 0.558 39.021 38.487 -0.040 0.000 1.256 127 N HN 0.499 nan 8.380 nan 0.000 0.508 128 D N 1.490 121.857 120.400 -0.056 0.000 2.319 128 D HA -0.002 4.640 4.640 0.003 0.000 0.237 128 D C 0.612 176.880 176.300 -0.053 0.000 1.353 128 D CA -0.428 53.544 54.000 -0.047 0.000 0.992 128 D CB 1.386 42.164 40.800 -0.036 0.000 1.368 128 D HN 0.006 nan 8.370 nan 0.000 0.564 129 V N 3.501 123.380 119.914 -0.057 0.000 2.867 129 V HA -0.174 3.948 4.120 0.003 0.000 0.260 129 V C 1.825 177.899 176.094 -0.034 0.000 1.099 129 V CA 2.895 65.163 62.300 -0.053 0.000 1.122 129 V CB -0.200 31.595 31.823 -0.047 0.000 0.708 129 V HN 0.605 nan 8.190 nan 0.000 0.490 130 S N 0.425 116.105 115.700 -0.032 0.000 2.470 130 S HA 0.123 4.595 4.470 0.003 0.000 0.225 130 S C 1.001 175.590 174.600 -0.018 0.000 1.006 130 S CA 0.454 58.640 58.200 -0.023 0.000 0.934 130 S CB -0.624 62.561 63.200 -0.025 0.000 0.778 130 S HN 0.747 nan 8.310 nan 0.000 0.517 131 I N -0.053 120.505 120.570 -0.021 0.000 2.638 131 I HA 0.326 4.498 4.170 0.003 0.000 0.286 131 I C -1.254 174.857 176.117 -0.010 0.000 1.088 131 I CA -2.121 59.170 61.300 -0.015 0.000 1.397 131 I CB 0.619 38.609 38.000 -0.016 0.000 1.414 131 I HN -0.133 nan 8.210 nan 0.000 0.566 132 P HA -0.085 nan 4.420 nan 0.000 0.217 132 P C 0.440 177.746 177.300 0.010 0.000 1.150 132 P CA 1.335 64.439 63.100 0.006 0.000 0.832 132 P CB 0.033 31.738 31.700 0.008 0.000 0.787 133 V N -5.945 113.974 119.914 0.007 0.000 3.182 133 V HA 0.625 4.747 4.120 0.003 0.000 0.308 133 V C 0.039 176.135 176.094 0.004 0.000 1.240 133 V CA -0.602 61.705 62.300 0.012 0.000 1.063 133 V CB 0.874 32.710 31.823 0.022 0.000 1.076 133 V HN 0.058 nan 8.190 nan 0.000 0.446 134 N N -0.083 118.621 118.700 0.007 0.000 2.776 134 N HA -0.184 4.558 4.740 0.003 0.000 0.250 134 N C -0.222 175.281 175.510 -0.012 0.000 1.112 134 N CA 1.528 54.579 53.050 0.002 0.000 0.733 134 N CB -1.180 37.308 38.487 0.002 0.000 1.097 134 N HN 0.953 nan 8.380 nan 0.000 0.558 135 K N 0.335 120.723 120.400 -0.021 0.000 2.087 135 K HA 0.246 4.568 4.320 0.003 0.000 0.255 135 K C 1.120 177.690 176.600 -0.050 0.000 0.988 135 K CA -0.709 55.550 56.287 -0.048 0.000 0.915 135 K CB 0.801 33.258 32.500 -0.072 0.000 1.043 135 K HN 0.069 nan 8.250 nan 0.000 0.457 136 K N 0.515 120.872 120.400 -0.072 0.000 2.442 136 K HA -0.106 4.216 4.320 0.003 0.000 0.198 136 K C 1.512 178.071 176.600 -0.068 0.000 1.044 136 K CA 1.547 57.801 56.287 -0.055 0.000 0.948 136 K CB -0.067 32.400 32.500 -0.056 0.000 0.762 136 K HN 0.708 nan 8.250 nan 0.000 0.472 137 T N -1.561 112.897 114.554 -0.161 0.000 3.100 137 T HA 0.026 4.378 4.350 0.003 0.000 0.253 137 T C 0.451 175.165 174.700 0.023 0.000 1.118 137 T CA -0.094 61.907 62.100 -0.165 0.000 1.058 137 T CB 0.107 68.706 68.868 -0.449 0.000 0.953 137 T HN -0.091 nan 8.240 nan 0.000 0.515 138 D N 0.954 121.360 120.400 0.011 0.000 2.294 138 D HA 0.471 5.113 4.640 0.003 0.000 0.250 138 D C 0.087 176.433 176.300 0.076 0.000 1.058 138 D CA -0.566 53.461 54.000 0.045 0.000 0.950 138 D CB 1.325 42.139 40.800 0.023 0.000 1.158 138 D HN 0.071 nan 8.370 nan 0.000 0.453 142 G N 1.630 110.405 108.800 -0.042 0.000 2.559 142 G HA2 -0.224 3.738 3.960 0.003 0.000 0.282 142 G HA3 -0.224 3.738 3.960 0.003 0.000 0.282 142 G C 0.404 175.323 174.900 0.033 0.000 1.177 142 G CA 0.595 45.705 45.100 0.016 0.000 0.960 142 G HN 0.909 nan 8.290 nan 0.000 0.540 143 E N 1.449 121.685 120.200 0.060 0.000 2.538 143 E HA 0.180 4.532 4.350 0.003 0.000 0.207 143 E C 0.226 176.866 176.600 0.066 0.000 1.002 143 E CA 0.192 56.623 56.400 0.052 0.000 0.952 143 E CB 0.635 30.363 29.700 0.046 0.000 1.031 143 E HN 0.423 nan 8.360 nan 0.000 0.476 144 K N 1.303 121.761 120.400 0.097 0.000 2.182 144 K HA 0.297 4.619 4.320 0.003 0.000 0.262 144 K C 0.099 176.761 176.600 0.104 0.000 0.957 144 K CA -0.543 55.815 56.287 0.118 0.000 0.842 144 K CB 2.315 34.934 32.500 0.199 0.000 1.099 144 K HN -0.134 nan 8.250 nan 0.000 0.438 145 K N 4.289 124.742 120.400 0.089 0.000 2.276 145 K HA 0.296 4.618 4.320 0.003 0.000 0.283 145 K C 0.076 176.738 176.600 0.104 0.000 1.044 145 K CA -0.362 55.973 56.287 0.080 0.000 0.944 145 K CB 0.426 32.963 32.500 0.063 0.000 1.012 145 K HN 0.688 nan 8.250 nan 0.000 0.472 149 A N -0.915 121.837 122.820 -0.113 0.000 2.609 149 A HA 1.142 5.464 4.320 0.003 0.000 0.291 149 A C -0.336 177.136 177.584 -0.187 0.000 1.096 149 A CA 0.216 52.080 52.037 -0.287 0.000 0.684 149 A CB 1.426 20.315 19.000 -0.184 0.000 1.282 149 A HN 2.627 nan 8.150 nan 0.000 0.412 150 A N -0.859 121.715 122.820 -0.410 0.000 2.602 150 A HA 1.009 5.331 4.320 0.003 0.000 0.290 150 A C -0.178 177.290 177.584 -0.194 0.000 1.114 150 A CA -0.113 51.836 52.037 -0.147 0.000 0.683 150 A CB 1.287 20.160 19.000 -0.212 0.000 1.281 150 A HN 2.584 nan 8.150 nan 0.000 0.416 151 G N -1.748 107.129 108.800 0.127 0.000 2.608 151 G HA2 0.894 4.856 3.960 0.003 0.000 0.291 151 G HA3 0.894 4.856 3.960 0.003 0.000 0.291 151 G C -0.800 174.142 174.900 0.070 0.000 1.425 151 G CA 0.417 45.525 45.100 0.014 0.000 0.787 151 G HN 2.159 nan 8.290 nan 0.000 0.484 155 K N 0.536 120.990 120.400 0.088 0.000 2.453 155 K HA 0.179 4.501 4.320 0.003 0.000 0.280 155 K C 0.773 177.425 176.600 0.088 0.000 1.045 155 K CA 1.865 58.191 56.287 0.065 0.000 1.059 155 K CB -0.010 32.508 32.500 0.030 0.000 0.901 155 K HN 0.840 nan 8.250 nan 0.000 0.475 156 G N 1.955 110.829 108.800 0.123 0.000 2.268 156 G HA2 -0.235 3.727 3.960 0.003 0.000 0.240 156 G HA3 -0.235 3.727 3.960 0.003 0.000 0.240 156 G C -0.062 175.071 174.900 0.388 0.000 1.010 156 G CA 0.036 45.292 45.100 0.260 0.000 0.618 156 G HN 1.059 nan 8.290 nan 0.000 0.516 157 A N -0.562 122.414 122.820 0.261 0.000 2.609 157 A HA 0.875 5.197 4.320 0.003 0.000 0.291 157 A C -0.731 177.008 177.584 0.259 0.000 1.096 157 A CA 0.282 52.450 52.037 0.218 0.000 0.684 157 A CB 1.397 20.505 19.000 0.181 0.000 1.282 157 A HN 1.347 nan 8.150 nan 0.000 0.412 158 K N 0.192 120.710 120.400 0.197 0.000 2.523 158 K HA 0.743 5.065 4.320 0.003 0.000 0.257 158 K C -1.984 174.634 176.600 0.029 0.000 0.932 158 K CA -0.699 55.694 56.287 0.178 0.000 0.812 158 K CB 1.996 34.536 32.500 0.066 0.000 1.326 158 K HN 0.796 nan 8.250 nan 0.000 0.433 159 L N 2.258 123.365 121.223 -0.193 0.000 2.346 159 L HA 0.693 5.035 4.340 0.003 0.000 0.276 159 L C -1.944 174.886 176.870 -0.066 0.000 1.006 159 L CA -0.054 54.630 54.840 -0.260 0.000 0.817 159 L CB 1.546 43.158 42.059 -0.745 0.000 1.272 159 L HN 0.873 nan 8.230 nan 0.000 0.421 160 W N 5.673 126.868 121.300 -0.175 0.000 2.957 160 W HA 0.625 5.287 4.660 0.003 0.000 0.336 160 W C -1.573 174.886 176.519 -0.101 0.000 1.087 160 W CA -0.299 56.917 57.345 -0.214 0.000 1.235 160 W CB 1.036 30.343 29.460 -0.254 0.000 1.399 160 W HN 0.842 nan 8.180 nan 0.000 0.480 161 H N 3.235 121.798 119.070 -0.845 0.000 2.930 161 H HA 0.935 5.493 4.556 0.003 0.000 0.371 161 H C -1.376 173.218 175.328 -1.224 0.000 1.169 161 H CA -0.882 54.644 56.048 -0.870 0.000 1.157 161 H CB 1.599 31.165 29.762 -0.326 0.000 1.789 161 H HN 0.585 nan 8.280 nan 0.000 0.547 162 A N 1.556 123.624 122.820 -1.253 0.000 2.527 162 A HA 0.968 5.289 4.320 0.003 0.000 0.293 162 A C -1.073 176.070 177.584 -0.735 0.000 1.117 162 A CA -0.407 50.983 52.037 -1.079 0.000 0.723 162 A CB 1.435 19.615 19.000 -1.367 0.000 1.313 162 A HN 1.310 nan 8.150 nan 0.000 0.411 166 V N 0.293 120.203 119.914 -0.007 0.000 2.627 166 V HA 0.021 4.143 4.120 0.003 0.000 0.239 166 V C 0.728 176.884 176.094 0.104 0.000 1.077 166 V CA 1.510 63.832 62.300 0.036 0.000 1.103 166 V CB -0.009 31.812 31.823 -0.003 0.000 0.802 166 V HN 1.010 nan 8.190 nan 0.000 0.482 167 H N -1.695 117.397 119.070 0.037 0.000 3.038 167 H HA 0.448 5.005 4.556 0.003 0.000 0.223 167 H C -0.139 175.218 175.328 0.048 0.000 1.400 167 H CA 0.011 56.081 56.048 0.036 0.000 1.153 167 H CB -0.543 29.233 29.762 0.024 0.000 2.234 167 H HN 0.129 nan 8.280 nan 0.000 0.541 168 T N -0.247 114.323 114.554 0.027 0.000 2.882 168 T HA 0.035 4.387 4.350 0.003 0.000 0.287 168 T C 0.041 174.824 174.700 0.139 0.000 1.014 168 T CA -0.557 61.584 62.100 0.068 0.000 1.049 168 T CB 0.660 69.570 68.868 0.069 0.000 1.001 168 T HN 0.550 nan 8.240 nan 0.000 0.525 169 D N 3.676 124.187 120.400 0.186 0.000 2.416 169 D HA 0.067 4.709 4.640 0.003 0.000 0.240 169 D C 1.506 177.880 176.300 0.123 0.000 1.250 169 D CA 0.003 54.093 54.000 0.151 0.000 0.967 169 D CB 0.033 40.931 40.800 0.163 0.000 1.059 169 D HN 0.532 nan 8.370 nan 0.000 0.512 170 L N 2.113 123.389 121.223 0.089 0.000 2.191 170 L HA -0.135 4.207 4.340 0.003 0.000 0.212 170 L C 1.031 177.913 176.870 0.020 0.000 1.103 170 L CA 0.670 55.549 54.840 0.065 0.000 0.769 170 L CB -0.241 41.850 42.059 0.052 0.000 0.908 170 L HN 0.271 nan 8.230 nan 0.000 0.438 174 S N 0.927 116.574 115.700 -0.089 0.000 2.383 174 S HA 0.033 4.505 4.470 0.003 0.000 0.227 174 S C 1.732 176.261 174.600 -0.118 0.000 1.026 174 S CA 1.311 59.469 58.200 -0.070 0.000 0.981 174 S CB -0.114 63.058 63.200 -0.046 0.000 0.818 174 S HN 0.614 nan 8.310 nan 0.000 0.472 175 A N 0.876 123.600 122.820 -0.160 0.000 2.014 175 A HA 0.071 4.393 4.320 0.003 0.000 0.218 175 A C 2.149 179.514 177.584 -0.364 0.000 1.163 175 A CA 0.957 52.848 52.037 -0.244 0.000 0.652 175 A CB -0.416 18.458 19.000 -0.209 0.000 0.808 175 A HN 0.364 nan 8.150 nan 0.000 0.449 176 V N -0.163 119.612 119.914 -0.232 0.000 2.725 176 V HA 0.069 4.191 4.120 0.003 0.000 0.247 176 V C 0.957 177.012 176.094 -0.065 0.000 1.058 176 V CA 0.421 62.656 62.300 -0.109 0.000 1.080 176 V CB -0.594 31.236 31.823 0.011 0.000 0.713 176 V HN 0.427 nan 8.190 nan 0.000 0.465 177 L N 1.907 123.094 121.223 -0.060 0.000 2.325 177 L HA 0.209 4.551 4.340 0.003 0.000 0.284 177 L C 0.626 177.467 176.870 -0.047 0.000 1.089 177 L CA 0.230 55.058 54.840 -0.020 0.000 0.836 177 L CB 0.234 42.299 42.059 0.011 0.000 1.184 177 L HN 0.207 nan 8.230 nan 0.000 0.444 192 T N 2.673 117.225 114.554 -0.003 0.000 2.684 192 T HA -0.099 4.253 4.350 0.003 0.000 0.267 192 T C 1.810 176.515 174.700 0.008 0.000 1.036 192 T CA 2.009 64.110 62.100 0.002 0.000 1.148 192 T CB -0.422 68.442 68.868 -0.006 0.000 0.863 192 T HN 0.397 nan 8.240 nan 0.000 0.436 193 R N 1.726 122.227 120.500 0.002 0.000 2.127 193 R HA -0.057 4.285 4.340 0.003 0.000 0.238 193 R C 1.821 178.129 176.300 0.014 0.000 1.134 193 R CA 1.503 57.607 56.100 0.007 0.000 0.975 193 R CB -0.456 29.842 30.300 -0.003 0.000 0.865 193 R HN 0.487 nan 8.270 nan 0.000 0.447 194 E N -0.815 119.392 120.200 0.012 0.000 2.511 194 E HA -0.050 4.302 4.350 0.003 0.000 0.196 194 E C 1.003 177.619 176.600 0.027 0.000 1.066 194 E CA 0.164 56.574 56.400 0.016 0.000 0.871 194 E CB 0.213 29.920 29.700 0.011 0.000 0.863 194 E HN 0.040 nan 8.360 nan 0.000 0.520 195 R N 0.300 120.819 120.500 0.030 0.000 2.437 195 R HA 0.080 4.422 4.340 0.003 0.000 0.257 195 R C -0.208 176.125 176.300 0.055 0.000 0.927 195 R CA 0.044 56.167 56.100 0.039 0.000 1.078 195 R CB 0.746 31.064 30.300 0.029 0.000 1.161 195 R HN 0.039 nan 8.270 nan 0.000 0.529 196 V N -3.490 116.459 119.914 0.059 0.000 3.102 196 V HA 1.021 5.143 4.120 0.003 0.000 0.312 196 V C -0.750 175.398 176.094 0.089 0.000 1.135 196 V CA -0.988 61.358 62.300 0.078 0.000 1.022 196 V CB 1.888 33.754 31.823 0.071 0.000 1.056 196 V HN -0.015 nan 8.190 nan 0.000 0.436 197 A N 1.823 124.716 122.820 0.122 0.000 2.610 197 A HA 0.754 5.076 4.320 0.003 0.000 0.291 197 A C -1.082 176.596 177.584 0.157 0.000 1.086 197 A CA -0.840 51.273 52.037 0.127 0.000 0.677 197 A CB 1.297 20.413 19.000 0.193 0.000 1.278 197 A HN 0.975 nan 8.150 nan 0.000 0.414 198 N N -0.548 118.221 118.700 0.116 0.000 2.492 198 N HA 0.427 5.169 4.740 0.003 0.000 0.289 198 N C 1.025 176.670 175.510 0.225 0.000 1.133 198 N CA -0.707 52.424 53.050 0.135 0.000 0.961 198 N CB 1.802 40.345 38.487 0.092 0.000 1.186 198 N HN 0.295 nan 8.380 nan 0.000 0.493 199 V N 0.627 120.678 119.914 0.229 0.000 2.407 199 V HA -0.230 3.892 4.120 0.003 0.000 0.248 199 V C 2.179 178.437 176.094 0.272 0.000 1.055 199 V CA 2.062 64.538 62.300 0.294 0.000 1.049 199 V CB -0.841 31.084 31.823 0.171 0.000 0.662 199 V HN 0.933 nan 8.190 nan 0.000 0.455 200 T N -3.180 111.468 114.554 0.157 0.000 3.163 200 T HA -0.121 4.231 4.350 0.003 0.000 0.260 200 T C 1.240 175.946 174.700 0.011 0.000 1.156 200 T CA 0.997 63.155 62.100 0.095 0.000 1.072 200 T CB -0.354 68.567 68.868 0.087 0.000 0.937 200 T HN 0.413 nan 8.240 nan 0.000 0.528 201 D N 0.224 120.573 120.400 -0.086 0.000 2.317 201 D HA 0.128 4.770 4.640 0.003 0.000 0.211 201 D C 0.983 177.003 176.300 -0.466 0.000 0.966 201 D CA 0.645 54.442 54.000 -0.337 0.000 0.876 201 D CB -0.038 40.423 40.800 -0.565 0.000 0.927 201 D HN 0.512 nan 8.370 nan 0.000 0.519 202 F N 0.035 120.002 119.950 0.028 0.000 2.490 202 F HA 0.081 4.608 4.527 0.001 0.000 0.280 202 F C 1.000 176.812 175.800 0.020 0.000 1.030 202 F CA -0.146 57.869 58.000 0.024 0.000 1.367 202 F CB 0.157 39.173 39.000 0.026 0.000 1.131 202 F HN -0.283 nan 8.300 nan 0.000 0.632 203 V N -1.358 118.692 119.914 0.227 0.000 2.638 203 V HA 0.465 4.587 4.120 0.003 0.000 0.306 203 V C -1.268 174.876 176.094 0.085 0.000 1.052 203 V CA -1.029 61.347 62.300 0.128 0.000 0.885 203 V CB 1.613 33.504 31.823 0.113 0.000 0.999 203 V HN 0.099 nan 8.190 nan 0.000 0.424 204 D N 4.241 124.672 120.400 0.052 0.000 2.455 204 D HA 0.414 5.056 4.640 0.003 0.000 0.234 204 D C -0.005 176.311 176.300 0.028 0.000 1.224 204 D CA 0.241 54.260 54.000 0.032 0.000 0.999 204 D CB 0.471 41.280 40.800 0.015 0.000 1.072 204 D HN 0.960 nan 8.370 nan 0.000 0.514 205 V N 0.886 120.822 119.914 0.037 0.000 2.962 205 V HA 0.762 4.884 4.120 0.003 0.000 0.313 205 V C 0.234 176.347 176.094 0.032 0.000 1.099 205 V CA -0.852 61.464 62.300 0.027 0.000 0.971 205 V CB 1.407 33.246 31.823 0.028 0.000 1.028 205 V HN 0.419 nan 8.190 nan 0.000 0.430 206 S N 2.911 118.619 115.700 0.014 0.000 2.681 206 S HA 0.492 4.964 4.470 0.003 0.000 0.270 206 S C 1.053 175.664 174.600 0.018 0.000 1.209 206 S CA -0.731 57.481 58.200 0.021 0.000 0.988 206 S CB 1.004 64.201 63.200 -0.004 0.000 1.006 206 S HN 0.696 nan 8.310 nan 0.000 0.558 207 I N 1.145 121.734 120.570 0.031 0.000 2.226 207 I HA -0.149 4.022 4.170 0.003 0.000 0.245 207 I C 1.882 177.943 176.117 -0.093 0.000 1.100 207 I CA 1.468 62.758 61.300 -0.016 0.000 1.374 207 I CB -1.398 36.598 38.000 -0.007 0.000 1.057 207 I HN 0.686 nan 8.210 nan 0.000 0.413 208 D N 0.596 120.943 120.400 -0.089 0.000 2.178 208 D HA -0.174 4.467 4.640 0.003 0.000 0.201 208 D C 2.071 178.286 176.300 -0.141 0.000 0.980 208 D CA 1.002 54.920 54.000 -0.137 0.000 0.842 208 D CB -0.011 40.730 40.800 -0.098 0.000 0.948 208 D HN 0.467 nan 8.370 nan 0.000 0.472 209 E N 0.182 120.328 120.200 -0.089 0.000 2.072 209 E HA -0.097 4.255 4.350 0.003 0.000 0.191 209 E C 2.290 178.834 176.600 -0.093 0.000 0.985 209 E CA 0.415 56.770 56.400 -0.075 0.000 0.801 209 E CB 0.254 29.931 29.700 -0.037 0.000 0.750 209 E HN 0.053 nan 8.360 nan 0.000 0.452 210 V N 1.158 121.015 119.914 -0.094 0.000 2.358 210 V HA -0.252 3.869 4.120 0.003 0.000 0.246 210 V C 2.414 178.385 176.094 -0.205 0.000 1.047 210 V CA 1.878 64.118 62.300 -0.100 0.000 1.035 210 V CB -0.474 31.311 31.823 -0.063 0.000 0.658 210 V HN 0.208 nan 8.190 nan 0.000 0.452 211 R N 0.632 120.935 120.500 -0.329 0.000 2.083 211 R HA -0.193 4.149 4.340 0.003 0.000 0.237 211 R C 2.175 178.159 176.300 -0.526 0.000 1.137 211 R CA 2.138 57.833 56.100 -0.674 0.000 0.951 211 R CB -0.321 29.484 30.300 -0.825 0.000 0.851 211 R HN 0.524 nan 8.270 nan 0.000 0.434 212 N N 0.505 119.015 118.700 -0.315 0.000 2.223 212 N HA -0.139 4.603 4.740 0.003 0.000 0.185 212 N C 1.512 176.959 175.510 -0.105 0.000 1.016 212 N CA 1.406 54.343 53.050 -0.188 0.000 0.863 212 N CB -0.302 38.110 38.487 -0.125 0.000 0.983 212 N HN 0.364 nan 8.380 nan 0.000 0.429 213 A N 1.027 123.791 122.820 -0.093 0.000 1.897 213 A HA 0.020 4.342 4.320 0.003 0.000 0.215 213 A C 2.351 179.943 177.584 0.014 0.000 1.181 213 A CA 0.693 52.713 52.037 -0.029 0.000 0.620 213 A CB -0.603 18.383 19.000 -0.022 0.000 0.821 213 A HN 0.179 nan 8.150 nan 0.000 0.443 214 L N -0.469 120.739 121.223 -0.027 0.000 2.093 214 L HA -0.149 4.193 4.340 0.003 0.000 0.208 214 L C 2.425 179.386 176.870 0.153 0.000 1.085 214 L CA 0.989 55.872 54.840 0.072 0.000 0.755 214 L CB -0.474 41.506 42.059 -0.132 0.000 0.904 214 L HN 0.375 nan 8.230 nan 0.000 0.435 215 I N -0.600 119.995 120.570 0.041 0.000 2.163 215 I HA -0.319 3.853 4.170 0.003 0.000 0.243 215 I C 2.826 179.051 176.117 0.179 0.000 1.085 215 I CA 1.339 62.695 61.300 0.094 0.000 1.347 215 I CB -0.311 37.702 38.000 0.022 0.000 1.044 215 I HN 0.213 nan 8.210 nan 0.000 0.408 216 R N 0.531 121.103 120.500 0.119 0.000 2.073 216 R HA -0.123 4.218 4.340 0.003 0.000 0.234 216 R C 2.429 178.816 176.300 0.144 0.000 1.134 216 R CA 1.588 57.760 56.100 0.119 0.000 0.952 216 R CB -0.749 29.591 30.300 0.066 0.000 0.850 216 R HN 0.459 nan 8.270 nan 0.000 0.433 217 G N 0.298 109.189 108.800 0.151 0.000 2.446 217 G HA2 -0.261 3.701 3.960 0.003 0.000 0.217 217 G HA3 -0.261 3.701 3.960 0.003 0.000 0.217 217 G C 1.139 176.096 174.900 0.095 0.000 1.168 217 G CA 0.708 45.871 45.100 0.106 0.000 0.771 217 G HN 0.175 nan 8.290 nan 0.000 0.551 218 F N 1.584 121.567 119.950 0.055 0.000 2.146 218 F HA 0.007 4.536 4.527 0.003 0.000 0.298 218 F C 3.128 179.057 175.800 0.215 0.000 1.096 218 F CA 1.333 59.394 58.000 0.102 0.000 1.275 218 F CB -0.505 38.534 39.000 0.065 0.000 1.008 218 F HN 0.077 nan 8.300 nan 0.000 0.480 219 S N -0.292 115.683 115.700 0.459 0.000 2.359 219 S HA -0.211 4.261 4.470 0.003 0.000 0.224 219 S C 1.937 176.640 174.600 0.171 0.000 1.035 219 S CA 1.582 59.993 58.200 0.351 0.000 1.018 219 S CB -0.378 63.009 63.200 0.313 0.000 0.876 219 S HN 0.431 nan 8.310 nan 0.000 0.448 220 E N 0.262 120.535 120.200 0.120 0.000 2.072 220 E HA -0.086 4.266 4.350 0.003 0.000 0.191 220 E C 2.184 178.728 176.600 -0.094 0.000 0.985 220 E CA 1.458 57.896 56.400 0.064 0.000 0.801 220 E CB -0.184 29.545 29.700 0.049 0.000 0.750 220 E HN 0.399 nan 8.360 nan 0.000 0.452 221 T N 1.136 115.600 114.554 -0.149 0.000 2.812 221 T HA -0.022 4.330 4.350 0.003 0.000 0.264 221 T C 1.810 176.268 174.700 -0.404 0.000 1.042 221 T CA 0.720 62.644 62.100 -0.293 0.000 1.140 221 T CB 0.003 68.696 68.868 -0.292 0.000 0.870 221 T HN 0.072 nan 8.240 nan 0.000 0.445 222 L N -0.475 120.618 121.223 -0.217 0.000 2.509 222 L HA 0.236 4.577 4.340 0.003 0.000 0.222 222 L C 0.212 177.039 176.870 -0.073 0.000 1.123 222 L CA 0.392 55.153 54.840 -0.132 0.000 0.856 222 L CB -0.539 41.558 42.059 0.064 0.000 0.985 222 L HN 0.489 nan 8.230 nan 0.000 0.456 223 H N -0.449 118.624 119.070 0.005 0.000 2.880 223 H HA -0.106 4.452 4.556 0.003 0.000 0.304 223 H C -0.357 174.929 175.328 -0.070 0.000 1.259 223 H CA -0.289 55.745 56.048 -0.022 0.000 1.153 223 H CB -1.010 28.737 29.762 -0.026 0.000 1.395 223 H HN 0.081 nan 8.280 nan 0.000 0.420 224 I N 0.900 121.456 120.570 -0.022 0.000 2.509 224 I HA 0.123 4.295 4.170 0.003 0.000 0.293 224 I C 0.412 176.347 176.117 -0.304 0.000 1.020 224 I CA -0.406 60.721 61.300 -0.288 0.000 1.088 224 I CB 1.729 39.302 38.000 -0.712 0.000 1.267 224 I HN 0.154 nan 8.210 nan 0.000 0.430 225 D N 5.640 125.883 120.400 -0.262 0.000 2.494 225 D HA 0.288 4.930 4.640 0.003 0.000 0.217 225 D C -0.595 175.623 176.300 -0.137 0.000 1.153 225 D CA -0.157 53.773 54.000 -0.116 0.000 0.954 225 D CB -0.084 40.682 40.800 -0.055 0.000 1.034 225 D HN 0.070 nan 8.370 nan 0.000 0.518 226 F N 2.425 122.420 119.950 0.074 0.000 2.494 226 F HA 0.244 4.773 4.527 0.003 0.000 0.369 226 F C 1.171 177.007 175.800 0.059 0.000 1.098 226 F CA -0.137 57.908 58.000 0.074 0.000 1.154 226 F CB 0.442 39.499 39.000 0.095 0.000 1.103 226 F HN -0.007 nan 8.300 nan 0.000 0.549 227 R N 2.209 122.825 120.500 0.194 0.000 2.514 227 R HA 0.247 4.588 4.340 0.003 0.000 0.301 227 R C -0.303 176.069 176.300 0.119 0.000 0.962 227 R CA -1.088 55.087 56.100 0.124 0.000 0.882 227 R CB 1.535 31.876 30.300 0.069 0.000 1.143 227 R HN 0.575 nan 8.270 nan 0.000 0.452 228 E N 1.822 122.076 120.200 0.089 0.000 2.558 228 E HA -0.131 4.221 4.350 0.003 0.000 0.255 228 E C -0.722 175.911 176.600 0.055 0.000 0.968 228 E CA 0.832 57.273 56.400 0.069 0.000 0.939 228 E CB 0.476 30.201 29.700 0.043 0.000 0.921 228 E HN 0.377 nan 8.360 nan 0.000 0.477 229 D N 1.367 121.798 120.400 0.052 0.000 2.752 229 D HA 0.386 5.028 4.640 0.003 0.000 0.313 229 D C -1.374 174.937 176.300 0.017 0.000 1.225 229 D CA -0.277 53.744 54.000 0.036 0.000 0.976 229 D CB 1.571 42.400 40.800 0.049 0.000 1.443 229 D HN 0.403 nan 8.370 nan 0.000 0.515 230 T N -1.193 113.364 114.554 0.006 0.000 2.916 230 T HA 0.584 4.936 4.350 0.003 0.000 0.292 230 T C -0.051 174.636 174.700 -0.021 0.000 1.055 230 T CA -0.746 61.344 62.100 -0.017 0.000 1.009 230 T CB 1.034 69.891 68.868 -0.018 0.000 1.118 230 T HN 0.371 nan 8.240 nan 0.000 0.497 231 I N 2.924 123.463 120.570 -0.052 0.000 2.754 231 I HA 0.309 4.481 4.170 0.003 0.000 0.285 231 I C 1.065 177.172 176.117 -0.017 0.000 1.166 231 I CA 0.518 61.789 61.300 -0.048 0.000 1.417 231 I CB 0.957 38.891 38.000 -0.109 0.000 1.382 231 I HN 1.024 nan 8.210 nan 0.000 0.588 232 T N 2.343 116.897 114.554 -0.000 0.000 2.874 232 T HA 0.295 4.647 4.350 0.003 0.000 0.281 232 T C 0.892 175.598 174.700 0.011 0.000 0.994 232 T CA -0.409 61.694 62.100 0.004 0.000 1.015 232 T CB 0.851 69.722 68.868 0.004 0.000 1.028 232 T HN 0.698 nan 8.240 nan 0.000 0.523 233 E N 0.271 120.476 120.200 0.008 0.000 2.118 233 E HA -0.172 4.180 4.350 0.003 0.000 0.195 233 E C 2.075 178.683 176.600 0.014 0.000 0.992 233 E CA 1.052 57.460 56.400 0.012 0.000 0.804 233 E CB -0.067 29.637 29.700 0.006 0.000 0.741 233 E HN 0.731 nan 8.360 nan 0.000 0.458 234 K N 1.239 121.644 120.400 0.009 0.000 2.026 234 K HA -0.217 4.105 4.320 0.003 0.000 0.208 234 K C 1.883 178.494 176.600 0.017 0.000 1.048 234 K CA 1.604 57.896 56.287 0.007 0.000 0.929 234 K CB 0.082 32.582 32.500 -0.001 0.000 0.713 234 K HN 0.071 nan 8.250 nan 0.000 0.439 235 E N 0.146 120.361 120.200 0.026 0.000 2.072 235 E HA -0.221 4.131 4.350 0.003 0.000 0.191 235 E C 1.981 178.624 176.600 0.071 0.000 0.985 235 E CA 1.307 57.734 56.400 0.045 0.000 0.801 235 E CB -0.007 29.723 29.700 0.049 0.000 0.750 235 E HN 0.321 nan 8.360 nan 0.000 0.452 236 E N 0.858 121.105 120.200 0.077 0.000 2.077 236 E HA -0.162 4.190 4.350 0.003 0.000 0.193 236 E C 1.975 178.611 176.600 0.060 0.000 0.989 236 E CA 1.633 58.103 56.400 0.117 0.000 0.800 236 E CB -0.095 29.660 29.700 0.091 0.000 0.746 236 E HN -0.003 nan 8.360 nan 0.000 0.452 237 S N -0.026 115.694 115.700 0.033 0.000 2.368 237 S HA -0.133 4.339 4.470 0.003 0.000 0.225 237 S C 1.714 176.317 174.600 0.005 0.000 1.030 237 S CA 1.064 59.272 58.200 0.014 0.000 0.999 237 S CB -0.445 62.761 63.200 0.009 0.000 0.844 237 S HN 0.325 nan 8.310 nan 0.000 0.459 238 L N 1.953 123.180 121.223 0.007 0.000 2.083 238 L HA 0.003 4.345 4.340 0.003 0.000 0.209 238 L C 2.307 179.167 176.870 -0.017 0.000 1.083 238 L CA 1.815 56.652 54.840 -0.005 0.000 0.752 238 L CB -1.085 40.972 42.059 -0.004 0.000 0.899 238 L HN 0.244 nan 8.230 nan 0.000 0.433 239 A N -0.639 122.168 122.820 -0.021 0.000 1.902 239 A HA -0.176 4.146 4.320 0.003 0.000 0.217 239 A C 2.303 179.818 177.584 -0.115 0.000 1.181 239 A CA 1.403 53.376 52.037 -0.107 0.000 0.623 239 A CB -0.473 18.431 19.000 -0.161 0.000 0.818 239 A HN 0.403 nan 8.150 nan 0.000 0.443 240 R N -0.348 120.109 120.500 -0.073 0.000 2.092 240 R HA -0.114 4.228 4.340 0.003 0.000 0.231 240 R C 2.029 178.360 176.300 0.051 0.000 1.119 240 R CA 1.622 57.712 56.100 -0.017 0.000 0.970 240 R CB -0.788 29.504 30.300 -0.013 0.000 0.864 240 R HN 0.712 nan 8.270 nan 0.000 0.440 241 E N 1.028 121.237 120.200 0.015 0.000 2.077 241 E HA -0.081 4.271 4.350 0.003 0.000 0.193 241 E C 2.047 178.647 176.600 -0.001 0.000 0.989 241 E CA 1.032 57.435 56.400 0.005 0.000 0.800 241 E CB -0.270 29.424 29.700 -0.011 0.000 0.746 241 E HN 0.233 nan 8.360 nan 0.000 0.452 242 L N -0.280 120.947 121.223 0.007 0.000 2.083 242 L HA -0.107 4.235 4.340 0.003 0.000 0.209 242 L C 2.312 179.237 176.870 0.092 0.000 1.083 242 L CA 1.131 55.985 54.840 0.023 0.000 0.752 242 L CB -0.500 41.601 42.059 0.069 0.000 0.899 242 L HN 0.208 nan 8.230 nan 0.000 0.433 243 F N 1.441 121.369 119.950 -0.036 0.000 2.060 243 F HA -0.224 4.305 4.527 0.003 0.000 0.295 243 F C 2.202 177.981 175.800 -0.035 0.000 1.120 243 F CA 1.806 59.789 58.000 -0.028 0.000 1.205 243 F CB -0.313 38.609 39.000 -0.129 0.000 0.986 243 F HN 0.068 nan 8.300 nan 0.000 0.470 244 D N 0.416 120.785 120.400 -0.052 0.000 2.116 244 D HA -0.173 4.469 4.640 0.003 0.000 0.193 244 D C 2.020 178.211 176.300 -0.182 0.000 0.998 244 D CA 1.465 55.385 54.000 -0.134 0.000 0.836 244 D CB -0.260 40.543 40.800 0.005 0.000 0.951 244 D HN 0.265 nan 8.370 nan 0.000 0.449 245 K N -0.158 120.157 120.400 -0.141 0.000 2.356 245 K HA 0.106 4.428 4.320 0.003 0.000 0.195 245 K C 1.651 178.134 176.600 -0.195 0.000 1.037 245 K CA 0.310 56.514 56.287 -0.139 0.000 1.014 245 K CB 1.108 33.549 32.500 -0.099 0.000 0.815 245 K HN 0.158 nan 8.250 nan 0.000 0.507 246 K N -1.028 119.199 120.400 -0.289 0.000 2.755 246 K HA 0.093 4.415 4.320 0.003 0.000 0.214 246 K C 1.606 177.870 176.600 -0.561 0.000 1.572 246 K CA -0.062 55.947 56.287 -0.462 0.000 1.020 246 K CB -0.036 32.008 32.500 -0.760 0.000 1.905 246 K HN -0.196 nan 8.250 nan 0.000 0.467 247 Y N 2.075 122.051 120.300 -0.540 0.000 2.241 247 Y HA -0.208 4.343 4.550 0.003 0.000 0.286 247 Y C 2.380 178.122 175.900 -0.264 0.000 1.166 247 Y CA 1.897 59.784 58.100 -0.355 0.000 1.203 247 Y CB 0.003 38.366 38.460 -0.162 0.000 0.977 247 Y HN 0.268 nan 8.280 nan 0.000 0.529 248 S N -1.172 114.229 115.700 -0.499 0.000 2.558 248 S HA 0.005 4.477 4.470 0.003 0.000 0.217 248 S C 0.926 175.376 174.600 -0.250 0.000 0.975 248 S CA 0.121 57.957 58.200 -0.607 0.000 0.912 248 S CB -0.947 61.480 63.200 -1.289 0.000 0.776 248 S HN 0.336 nan 8.310 nan 0.000 0.526 249 T N -0.946 113.516 114.554 -0.153 0.000 2.922 249 T HA 0.506 4.858 4.350 0.003 0.000 0.285 249 T C 0.609 175.326 174.700 0.028 0.000 1.005 249 T CA -0.499 61.567 62.100 -0.056 0.000 1.061 249 T CB 1.419 70.261 68.868 -0.043 0.000 1.007 249 T HN -0.035 nan 8.240 nan 0.000 0.502 250 E N 0.444 120.651 120.200 0.011 0.000 2.072 250 E HA -0.092 4.260 4.350 0.003 0.000 0.190 250 E C 2.303 178.910 176.600 0.011 0.000 0.982 250 E CA 1.235 57.643 56.400 0.013 0.000 0.803 250 E CB -0.133 29.566 29.700 -0.003 0.000 0.755 250 E HN 0.875 nan 8.360 nan 0.000 0.453 251 E N 0.506 120.716 120.200 0.017 0.000 2.130 251 E HA -0.244 4.107 4.350 0.003 0.000 0.196 251 E C 2.064 178.670 176.600 0.010 0.000 0.998 251 E CA 1.071 57.474 56.400 0.005 0.000 0.806 251 E CB -0.869 28.841 29.700 0.017 0.000 0.738 251 E HN 0.500 nan 8.360 nan 0.000 0.459 252 W N 2.694 123.930 121.300 -0.106 0.000 2.413 252 W HA -0.028 4.634 4.660 0.003 0.000 0.315 252 W C 0.769 177.221 176.519 -0.112 0.000 1.186 252 W CA 0.854 58.121 57.345 -0.130 0.000 1.326 252 W CB -0.282 29.064 29.460 -0.190 0.000 1.153 252 W HN -0.088 nan 8.180 nan 0.000 0.489 256 L N -0.070 121.034 121.223 -0.198 0.000 2.286 256 L HA 0.513 4.855 4.340 0.003 0.000 0.203 256 L C 1.560 178.381 176.870 -0.081 0.000 1.068 256 L CA 0.048 54.817 54.840 -0.119 0.000 0.811 256 L CB 0.010 42.023 42.059 -0.076 0.000 0.989 256 L HN 0.279 nan 8.230 nan 0.000 0.467 257 L N 0.000 121.195 121.223 -0.046 0.000 2.949 257 L HA 0.000 4.342 4.340 0.003 0.000 0.249 257 L CA 0.000 54.865 54.840 0.042 0.000 0.813 257 L CB 0.000 42.162 42.059 0.171 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502