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 2q17_1_A DATA FIRST_RESID 18 DATA SEQUENCE ARPRSTRGQV RLPGGEFAMG DAFGEGYPAD GETPVHTVRL RPFHIDETAV DATA SEQUENCE TNARFAAFVK ATGHVTDAER FGSSAVFHLV VAAPDADVLG SAAGAPWWIN DATA SEQUENCE VRGAHWRRPE GARSDITGRP NHPVVHVSWN DATAYARWAG KRLPTEAEWE DATA SEQUENCE YAARGGLAGR RYAWGDELTP GGRWRCNIWQ GRFPHVNTAE DGHLSTAPVK DATA SEQUENCE SYRPNGHGLW NTAGNVWEWC SDWFSPTYYA ESPTVDPHGP GTGAARVLRG DATA SEQUENCE GSYLcHDSYc NRYRVAARSS NTPDSSSGNL GFRCANDA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.560 177.584 -0.040 0.000 1.274 18 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 18 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 19 R N 1.665 122.128 120.500 -0.062 0.000 2.679 19 R HA 0.450 4.790 4.340 0.000 0.000 0.269 19 R C -2.013 174.226 176.300 -0.102 0.000 1.076 19 R CA -1.165 54.881 56.100 -0.091 0.000 1.160 19 R CB 0.155 30.370 30.300 -0.142 0.000 1.054 19 R HN 0.592 nan 8.270 nan 0.000 0.507 20 P HA -0.062 nan 4.420 nan 0.000 0.262 20 P C -0.624 176.603 177.300 -0.121 0.000 1.182 20 P CA 0.337 63.379 63.100 -0.098 0.000 0.761 20 P CB 0.476 32.119 31.700 -0.095 0.000 0.795 21 R N 1.799 122.240 120.500 -0.100 0.000 2.679 21 R HA 0.271 4.611 4.340 0.000 0.000 0.268 21 R C 0.006 176.227 176.300 -0.131 0.000 1.044 21 R CA 0.235 56.270 56.100 -0.109 0.000 1.105 21 R CB 0.245 30.491 30.300 -0.089 0.000 0.989 21 R HN 0.515 nan 8.270 nan 0.000 0.447 22 S N 0.982 116.595 115.700 -0.144 0.000 2.614 22 S HA 0.182 4.652 4.470 0.000 0.000 0.288 22 S C 0.020 174.537 174.600 -0.138 0.000 1.137 22 S CA -0.658 57.456 58.200 -0.143 0.000 0.992 22 S CB 1.529 64.631 63.200 -0.163 0.000 1.026 22 S HN 0.723 nan 8.310 nan 0.000 0.486 23 T N 1.343 115.803 114.554 -0.157 0.000 3.214 23 T HA 0.321 4.671 4.350 0.000 0.000 0.264 23 T C 0.495 175.154 174.700 -0.068 0.000 1.012 23 T CA -0.458 61.539 62.100 -0.172 0.000 0.901 23 T CB -0.278 68.365 68.868 -0.376 0.000 1.070 23 T HN 0.608 nan 8.240 nan 0.000 0.561 24 R N 1.038 121.506 120.500 -0.053 0.000 2.522 24 R HA 0.402 4.743 4.340 0.000 0.000 0.284 24 R C 1.431 177.737 176.300 0.012 0.000 1.032 24 R CA 1.367 57.455 56.100 -0.020 0.000 1.049 24 R CB -0.455 29.829 30.300 -0.028 0.000 0.956 24 R HN 0.476 nan 8.270 nan 0.000 0.422 25 G N 2.660 111.475 108.800 0.025 0.000 2.168 25 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 25 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 25 G C -0.285 174.653 174.900 0.062 0.000 0.997 25 G CA 0.442 45.567 45.100 0.041 0.000 0.708 25 G HN 0.616 nan 8.290 nan 0.000 0.520 26 Q N -0.686 119.154 119.800 0.066 0.000 2.342 26 Q HA 0.618 4.959 4.340 0.000 0.000 0.267 26 Q C 0.173 176.239 176.000 0.109 0.000 1.038 26 Q CA -0.731 55.131 55.803 0.098 0.000 0.832 26 Q CB 2.890 31.700 28.738 0.120 0.000 1.323 26 Q HN 0.642 nan 8.270 nan 0.000 0.448 27 V N -0.716 119.240 119.914 0.071 0.000 2.532 27 V HA 0.559 4.679 4.120 0.000 0.000 0.295 27 V C -0.299 175.736 176.094 -0.099 0.000 1.041 27 V CA -1.002 61.305 62.300 0.011 0.000 0.926 27 V CB 1.552 33.360 31.823 -0.026 0.000 0.992 27 V HN 0.722 nan 8.190 nan 0.000 0.457 28 R N 3.722 124.122 120.500 -0.167 0.000 2.221 28 R HA 0.635 4.975 4.340 0.000 0.000 0.327 28 R C -1.178 174.878 176.300 -0.408 0.000 1.033 28 R CA -0.526 55.291 56.100 -0.472 0.000 0.887 28 R CB 0.739 30.770 30.300 -0.449 0.000 1.057 28 R HN 0.879 nan 8.270 nan 0.000 0.455 29 L N 6.816 127.682 121.223 -0.596 0.000 2.334 29 L HA 0.453 4.794 4.340 0.000 0.000 0.276 29 L C -1.426 175.232 176.870 -0.354 0.000 1.014 29 L CA -2.216 52.323 54.840 -0.501 0.000 0.815 29 L CB 2.171 43.789 42.059 -0.736 0.000 1.268 29 L HN 0.545 nan 8.230 nan 0.000 0.428 30 P HA 0.008 nan 4.420 nan 0.000 0.231 30 P C 0.898 178.156 177.300 -0.070 0.000 1.168 30 P CA 1.036 64.094 63.100 -0.070 0.000 0.779 30 P CB 0.590 32.294 31.700 0.006 0.000 0.844 31 G N 0.090 108.799 108.800 -0.151 0.000 2.556 31 G HA2 0.048 4.008 3.960 0.000 0.000 0.283 31 G HA3 0.048 4.008 3.960 0.000 0.000 0.283 31 G C 0.420 175.182 174.900 -0.230 0.000 1.177 31 G CA 0.296 45.139 45.100 -0.429 0.000 0.978 31 G HN 0.733 nan 8.290 nan 0.000 0.554 32 G N -1.284 107.446 108.800 -0.116 0.000 2.587 32 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 32 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 32 G C -0.298 174.629 174.900 0.044 0.000 1.327 32 G CA 0.710 45.808 45.100 -0.004 0.000 0.898 32 G HN 1.387 nan 8.290 nan 0.000 0.551 33 E N -0.211 120.047 120.200 0.097 0.000 2.266 33 E HA 0.629 4.979 4.350 0.000 0.000 0.277 33 E C -0.273 176.491 176.600 0.273 0.000 1.018 33 E CA -0.078 56.396 56.400 0.124 0.000 0.840 33 E CB 1.256 30.984 29.700 0.045 0.000 1.082 33 E HN 0.831 nan 8.360 nan 0.000 0.395 34 F N -0.726 119.232 119.950 0.014 0.000 2.686 34 F HA 0.672 5.199 4.527 0.000 0.000 0.311 34 F C -1.630 174.138 175.800 -0.052 0.000 1.128 34 F CA -1.424 56.601 58.000 0.041 0.000 0.946 34 F CB 0.776 39.886 39.000 0.183 0.000 1.336 34 F HN 0.332 nan 8.300 nan 0.000 0.457 35 A N 3.827 126.518 122.820 -0.214 0.000 2.391 35 A HA 0.572 4.892 4.320 0.000 0.000 0.316 35 A C -0.484 176.820 177.584 -0.467 0.000 1.381 35 A CA -0.481 51.333 52.037 -0.372 0.000 0.998 35 A CB -0.138 18.768 19.000 -0.155 0.000 1.147 35 A HN 0.927 nan 8.150 nan 0.000 0.545 36 M N 3.963 123.021 119.600 -0.903 0.000 2.144 36 M HA 0.554 5.034 4.480 0.000 0.000 0.356 36 M C 0.347 176.395 176.300 -0.420 0.000 1.217 36 M CA 1.113 55.992 55.300 -0.700 0.000 1.087 36 M CB 0.717 32.666 32.600 -1.084 0.000 1.609 36 M HN 1.242 nan 8.290 nan 0.000 0.467 37 G N 3.210 111.988 108.800 -0.036 0.000 2.355 37 G HA2 -0.102 3.858 3.960 0.000 0.000 0.619 37 G HA3 -0.102 3.858 3.960 0.000 0.000 0.619 37 G C -1.911 173.083 174.900 0.157 0.000 1.337 37 G CA -0.894 44.322 45.100 0.193 0.000 0.993 37 G HN 0.732 nan 8.290 nan 0.000 0.599 38 D N 0.514 121.024 120.400 0.183 0.000 2.336 38 D HA 0.597 5.237 4.640 0.000 0.000 0.249 38 D C 1.344 177.675 176.300 0.052 0.000 1.213 38 D CA 0.773 54.849 54.000 0.127 0.000 0.870 38 D CB 1.051 41.914 40.800 0.106 0.000 1.076 38 D HN 0.918 nan 8.370 nan 0.000 0.483 39 A N 3.523 126.322 122.820 -0.036 0.000 2.015 39 A HA -0.087 4.233 4.320 0.000 0.000 0.219 39 A C 1.471 178.827 177.584 -0.381 0.000 1.163 39 A CA 0.834 52.689 52.037 -0.304 0.000 0.646 39 A CB -0.435 18.209 19.000 -0.594 0.000 0.806 39 A HN 0.613 nan 8.150 nan 0.000 0.448 40 F N -1.100 118.818 119.950 -0.053 0.000 2.714 40 F HA 0.358 4.886 4.527 0.000 0.000 0.294 40 F C 1.737 177.510 175.800 -0.045 0.000 1.120 40 F CA 0.453 58.418 58.000 -0.057 0.000 1.398 40 F CB -0.028 38.919 39.000 -0.088 0.000 1.120 40 F HN 0.299 nan 8.300 nan 0.000 0.589 41 G N 1.254 110.124 108.800 0.116 0.000 2.256 41 G HA2 -0.289 3.671 3.960 0.000 0.000 0.272 41 G HA3 -0.289 3.671 3.960 0.000 0.000 0.272 41 G C 0.603 175.528 174.900 0.041 0.000 1.076 41 G CA 0.382 45.517 45.100 0.059 0.000 0.882 41 G HN 0.468 nan 8.290 nan 0.000 0.497 42 E N -0.664 119.543 120.200 0.012 0.000 2.431 42 E HA 0.253 4.603 4.350 0.000 0.000 0.200 42 E C 1.966 178.452 176.600 -0.189 0.000 0.995 42 E CA 0.196 56.560 56.400 -0.059 0.000 0.915 42 E CB 0.404 30.048 29.700 -0.093 0.000 0.930 42 E HN 0.592 nan 8.360 nan 0.000 0.496 43 G N 0.287 108.958 108.800 -0.216 0.000 2.616 43 G HA2 0.203 4.163 3.960 0.000 0.000 0.268 43 G HA3 0.203 4.163 3.960 0.000 0.000 0.268 43 G C -0.756 173.954 174.900 -0.316 0.000 1.213 43 G CA -0.441 44.406 45.100 -0.423 0.000 0.926 43 G HN -0.028 nan 8.290 nan 0.000 0.523 44 Y N -0.504 119.798 120.300 0.003 0.000 2.376 44 Y HA 0.387 4.938 4.550 0.001 0.000 0.325 44 Y C -1.235 174.675 175.900 0.017 0.000 1.199 44 Y CA -2.618 55.488 58.100 0.009 0.000 1.206 44 Y CB 0.590 39.053 38.460 0.007 0.000 1.229 44 Y HN 0.276 nan 8.280 nan 0.000 0.480 45 P HA -0.269 nan 4.420 nan 0.000 0.216 45 P C 1.147 178.499 177.300 0.087 0.000 1.154 45 P CA 2.699 65.854 63.100 0.092 0.000 0.865 45 P CB 0.057 31.803 31.700 0.076 0.000 0.789 46 A N -0.736 122.155 122.820 0.118 0.000 2.168 46 A HA -0.142 4.178 4.320 0.000 0.000 0.215 46 A C 1.760 179.460 177.584 0.193 0.000 1.152 46 A CA 1.325 53.438 52.037 0.126 0.000 0.716 46 A CB -0.953 18.115 19.000 0.113 0.000 0.794 46 A HN 0.125 nan 8.150 nan 0.000 0.465 47 D N -0.201 120.295 120.400 0.160 0.000 2.277 47 D HA 0.067 4.707 4.640 0.000 0.000 0.208 47 D C 1.366 177.759 176.300 0.155 0.000 0.962 47 D CA 1.122 55.231 54.000 0.183 0.000 0.865 47 D CB -0.243 40.585 40.800 0.047 0.000 0.939 47 D HN 0.549 nan 8.370 nan 0.000 0.510 48 G N 2.058 110.866 108.800 0.013 0.000 2.338 48 G HA2 -0.328 3.632 3.960 0.000 0.000 0.296 48 G HA3 -0.328 3.632 3.960 0.000 0.000 0.296 48 G C 0.512 175.194 174.900 -0.364 0.000 1.040 48 G CA 0.369 45.371 45.100 -0.163 0.000 1.004 48 G HN 0.353 nan 8.290 nan 0.000 0.509 49 E N -0.540 119.568 120.200 -0.154 0.000 2.502 49 E HA 0.142 4.492 4.350 0.000 0.000 0.194 49 E C 1.453 178.194 176.600 0.235 0.000 1.062 49 E CA 0.904 57.285 56.400 -0.032 0.000 0.867 49 E CB 0.268 30.004 29.700 0.060 0.000 0.888 49 E HN 0.730 nan 8.360 nan 0.000 0.510 50 T N -1.293 113.348 114.554 0.145 0.000 2.916 50 T HA 0.462 4.812 4.350 0.000 0.000 0.292 50 T C -2.797 172.008 174.700 0.174 0.000 1.055 50 T CA -2.376 59.851 62.100 0.212 0.000 1.009 50 T CB 2.094 71.019 68.868 0.095 0.000 1.118 50 T HN -0.267 nan 8.240 nan 0.000 0.497 51 P HA 0.312 nan 4.420 nan 0.000 0.277 51 P C -0.247 177.172 177.300 0.198 0.000 1.240 51 P CA -0.499 62.671 63.100 0.117 0.000 0.798 51 P CB 0.522 32.244 31.700 0.037 0.000 0.979 52 V N 4.597 124.578 119.914 0.112 0.000 2.493 52 V HA 0.046 4.166 4.120 0.000 0.000 0.292 52 V C 0.786 176.894 176.094 0.023 0.000 1.016 52 V CA 0.674 62.997 62.300 0.038 0.000 1.097 52 V CB -1.242 30.555 31.823 -0.043 0.000 0.947 52 V HN 0.770 nan 8.190 nan 0.000 0.479 53 H N 1.541 120.466 119.070 -0.242 0.000 2.851 53 H HA 0.452 5.008 4.556 0.000 0.000 0.372 53 H C -0.640 174.493 175.328 -0.326 0.000 1.158 53 H CA -1.023 54.874 56.048 -0.252 0.000 1.159 53 H CB 1.330 30.934 29.762 -0.264 0.000 1.757 53 H HN 0.413 nan 8.280 nan 0.000 0.546 54 T N 2.544 116.932 114.554 -0.277 0.000 2.814 54 T HA 0.344 4.694 4.350 0.000 0.000 0.297 54 T C 0.262 174.755 174.700 -0.344 0.000 0.956 54 T CA -0.373 61.528 62.100 -0.332 0.000 1.123 54 T CB 0.440 69.205 68.868 -0.171 0.000 0.902 54 T HN 0.346 nan 8.240 nan 0.000 0.528 55 V N 4.265 123.883 119.914 -0.493 0.000 2.604 55 V HA 0.524 4.644 4.120 0.000 0.000 0.305 55 V C 0.123 176.155 176.094 -0.102 0.000 1.043 55 V CA -1.005 61.112 62.300 -0.305 0.000 0.888 55 V CB 2.006 33.589 31.823 -0.400 0.000 0.995 55 V HN 0.711 nan 8.190 nan 0.000 0.429 56 R N 4.261 124.746 120.500 -0.024 0.000 2.343 56 R HA 0.702 5.043 4.340 0.000 0.000 0.320 56 R C -1.564 174.744 176.300 0.013 0.000 0.956 56 R CA -0.500 55.607 56.100 0.012 0.000 0.836 56 R CB 0.948 31.248 30.300 -0.000 0.000 1.151 56 R HN 0.678 nan 8.270 nan 0.000 0.450 57 L N 5.190 126.405 121.223 -0.014 0.000 2.334 57 L HA 0.573 4.914 4.340 0.000 0.000 0.276 57 L C 0.304 177.150 176.870 -0.040 0.000 1.014 57 L CA -1.129 53.673 54.840 -0.063 0.000 0.815 57 L CB 1.867 43.815 42.059 -0.185 0.000 1.268 57 L HN 0.628 nan 8.230 nan 0.000 0.428 58 R N 1.534 122.036 120.500 0.002 0.000 2.560 58 R HA 0.504 4.844 4.340 0.000 0.000 0.270 58 R C -2.610 173.749 176.300 0.100 0.000 1.074 58 R CA -1.844 54.277 56.100 0.036 0.000 1.140 58 R CB -0.364 29.963 30.300 0.046 0.000 1.073 58 R HN 0.200 nan 8.270 nan 0.000 0.527 59 P HA -0.060 nan 4.420 nan 0.000 0.265 59 P C -1.101 176.279 177.300 0.134 0.000 1.187 59 P CA 0.406 63.521 63.100 0.025 0.000 0.766 59 P CB 0.193 31.869 31.700 -0.041 0.000 0.820 60 F N -0.584 119.271 119.950 -0.158 0.000 2.741 60 F HA 0.600 5.127 4.527 0.000 0.000 0.313 60 F C -1.219 174.442 175.800 -0.231 0.000 1.153 60 F CA -1.187 56.748 58.000 -0.108 0.000 0.931 60 F CB 0.929 39.913 39.000 -0.028 0.000 1.335 60 F HN 0.218 nan 8.300 nan 0.000 0.460 61 H N 1.309 120.428 119.070 0.083 0.000 2.492 61 H HA 0.800 5.356 4.556 0.000 0.000 0.345 61 H C -1.105 174.307 175.328 0.140 0.000 1.136 61 H CA -0.718 55.321 56.048 -0.016 0.000 1.202 61 H CB 2.151 31.933 29.762 0.032 0.000 1.524 61 H HN 0.886 nan 8.280 nan 0.000 0.506 62 I N 1.357 122.014 120.570 0.145 0.000 2.722 62 I HA 0.201 4.371 4.170 0.000 0.000 0.295 62 I C -1.025 175.168 176.117 0.127 0.000 1.161 62 I CA -0.916 60.500 61.300 0.193 0.000 1.032 62 I CB 1.748 39.879 38.000 0.218 0.000 1.244 62 I HN 0.554 nan 8.210 nan 0.000 0.421 63 D N 5.822 126.308 120.400 0.143 0.000 2.493 63 D HA -0.021 4.619 4.640 0.000 0.000 0.240 63 D C 1.064 177.428 176.300 0.106 0.000 1.142 63 D CA 0.357 54.425 54.000 0.113 0.000 0.872 63 D CB 0.933 41.797 40.800 0.107 0.000 1.173 63 D HN 0.616 nan 8.370 nan 0.000 0.467 64 E N 0.522 120.793 120.200 0.119 0.000 2.268 64 E HA -0.107 4.243 4.350 0.000 0.000 0.195 64 E C 0.598 177.348 176.600 0.251 0.000 0.995 64 E CA 0.523 57.041 56.400 0.196 0.000 0.836 64 E CB -0.102 29.751 29.700 0.256 0.000 0.763 64 E HN 0.454 nan 8.360 nan 0.000 0.491 65 T N -2.002 112.629 114.554 0.128 0.000 2.901 65 T HA 0.680 5.030 4.350 0.000 0.000 0.293 65 T C -0.093 174.629 174.700 0.036 0.000 1.084 65 T CA -0.581 61.566 62.100 0.079 0.000 1.008 65 T CB 1.935 70.777 68.868 -0.043 0.000 1.170 65 T HN 0.214 nan 8.240 nan 0.000 0.509 66 A N 1.484 124.319 122.820 0.024 0.000 2.507 66 A HA 0.517 4.837 4.320 0.000 0.000 0.235 66 A C 0.579 178.056 177.584 -0.177 0.000 1.070 66 A CA -0.504 51.502 52.037 -0.051 0.000 0.768 66 A CB -0.284 18.712 19.000 -0.007 0.000 1.011 66 A HN 0.973 nan 8.150 nan 0.000 0.502 67 V N 2.239 121.901 119.914 -0.420 0.000 2.585 67 V HA 0.246 4.366 4.120 0.000 0.000 0.296 67 V C 1.241 177.150 176.094 -0.307 0.000 1.035 67 V CA 0.515 62.512 62.300 -0.505 0.000 1.084 67 V CB 0.492 31.638 31.823 -1.130 0.000 0.953 67 V HN 1.109 nan 8.190 nan 0.000 0.483 68 T N 1.825 116.288 114.554 -0.152 0.000 2.874 68 T HA 0.216 4.566 4.350 0.000 0.000 0.281 68 T C 1.149 175.869 174.700 0.033 0.000 0.994 68 T CA -0.707 61.371 62.100 -0.036 0.000 1.015 68 T CB 0.751 69.624 68.868 0.010 0.000 1.028 68 T HN 0.521 nan 8.240 nan 0.000 0.523 69 N N 0.996 119.767 118.700 0.118 0.000 2.094 69 N HA -0.167 4.573 4.740 0.000 0.000 0.191 69 N C 2.206 177.872 175.510 0.259 0.000 1.023 69 N CA 1.719 54.913 53.050 0.240 0.000 0.857 69 N CB -0.966 37.685 38.487 0.275 0.000 1.013 69 N HN 0.849 nan 8.380 nan 0.000 0.426 70 A N 1.687 124.621 122.820 0.190 0.000 1.902 70 A HA -0.101 4.219 4.320 0.000 0.000 0.217 70 A C 2.278 179.978 177.584 0.194 0.000 1.181 70 A CA 1.074 53.221 52.037 0.184 0.000 0.623 70 A CB -0.252 18.828 19.000 0.133 0.000 0.818 70 A HN 0.157 nan 8.150 nan 0.000 0.443 71 R N -1.966 118.644 120.500 0.184 0.000 2.092 71 R HA -0.046 4.295 4.340 0.000 0.000 0.231 71 R C 1.914 178.416 176.300 0.337 0.000 1.119 71 R CA 1.251 57.514 56.100 0.272 0.000 0.970 71 R CB -0.779 29.675 30.300 0.257 0.000 0.864 71 R HN 0.615 nan 8.270 nan 0.000 0.440 72 F N 1.493 121.443 119.950 0.001 0.000 2.234 72 F HA -0.090 4.437 4.527 0.000 0.000 0.299 72 F C 2.274 177.944 175.800 -0.217 0.000 1.087 72 F CA 1.012 58.940 58.000 -0.120 0.000 1.340 72 F CB -0.139 38.623 39.000 -0.397 0.000 1.031 72 F HN 0.002 nan 8.300 nan 0.000 0.500 73 A N 0.243 123.073 122.820 0.016 0.000 1.902 73 A HA -0.104 4.216 4.320 0.000 0.000 0.217 73 A C 2.428 180.027 177.584 0.025 0.000 1.181 73 A CA 1.744 53.873 52.037 0.154 0.000 0.623 73 A CB -1.509 17.723 19.000 0.386 0.000 0.818 73 A HN 0.426 nan 8.150 nan 0.000 0.443 74 A N -0.848 122.007 122.820 0.059 0.000 1.908 74 A HA -0.088 4.232 4.320 0.000 0.000 0.218 74 A C 2.043 179.418 177.584 -0.348 0.000 1.181 74 A CA 1.806 53.860 52.037 0.028 0.000 0.627 74 A CB -0.804 18.348 19.000 0.253 0.000 0.818 74 A HN 0.798 nan 8.150 nan 0.000 0.445 75 F N 1.083 120.547 119.950 -0.811 0.000 2.069 75 F HA -0.180 4.347 4.527 0.000 0.000 0.298 75 F C 2.189 177.388 175.800 -1.002 0.000 1.113 75 F CA 2.119 59.185 58.000 -1.557 0.000 1.214 75 F CB -0.740 37.665 39.000 -0.992 0.000 0.978 75 F HN 0.022 nan 8.300 nan 0.000 0.474 76 V N 0.922 120.246 119.914 -0.983 0.000 2.427 76 V HA -0.274 3.846 4.120 0.000 0.000 0.248 76 V C 2.550 178.395 176.094 -0.416 0.000 1.051 76 V CA 2.173 64.021 62.300 -0.753 0.000 1.048 76 V CB -0.855 30.797 31.823 -0.286 0.000 0.666 76 V HN 0.357 nan 8.190 nan 0.000 0.456 77 K N 0.432 120.673 120.400 -0.265 0.000 2.057 77 K HA -0.174 4.147 4.320 0.000 0.000 0.207 77 K C 2.138 178.627 176.600 -0.184 0.000 1.049 77 K CA 1.615 57.819 56.287 -0.139 0.000 0.931 77 K CB -0.272 32.204 32.500 -0.041 0.000 0.714 77 K HN 0.440 nan 8.250 nan 0.000 0.440 78 A N 0.209 122.848 122.820 -0.301 0.000 1.968 78 A HA -0.096 4.225 4.320 0.000 0.000 0.217 78 A C 1.972 179.402 177.584 -0.255 0.000 1.169 78 A CA 1.964 53.872 52.037 -0.215 0.000 0.638 78 A CB -0.409 18.508 19.000 -0.137 0.000 0.812 78 A HN 0.605 nan 8.150 nan 0.000 0.446 79 T N -6.036 108.244 114.554 -0.457 0.000 2.978 79 T HA 0.414 4.764 4.350 0.000 0.000 0.248 79 T C 1.409 175.954 174.700 -0.259 0.000 1.018 79 T CA 1.133 63.014 62.100 -0.364 0.000 1.026 79 T CB 0.115 68.661 68.868 -0.536 0.000 1.032 79 T HN 1.666 nan 8.240 nan 0.000 0.485 80 G N 1.976 110.610 108.800 -0.278 0.000 2.160 80 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 80 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 80 G C -0.055 174.748 174.900 -0.161 0.000 1.008 80 G CA 0.270 45.269 45.100 -0.168 0.000 0.724 80 G HN 0.958 nan 8.290 nan 0.000 0.514 81 H N -0.031 118.804 119.070 -0.393 0.000 3.070 81 H HA 0.274 4.830 4.556 0.000 0.000 0.313 81 H C -0.048 175.228 175.328 -0.087 0.000 0.997 81 H CA 0.889 56.757 56.048 -0.300 0.000 1.438 81 H CB 0.730 30.133 29.762 -0.597 0.000 1.455 81 H HN 0.070 nan 8.280 nan 0.000 0.575 82 V N 6.354 126.014 119.914 -0.423 0.000 2.394 82 V HA 0.075 4.195 4.120 0.000 0.000 0.282 82 V C 0.746 176.687 176.094 -0.256 0.000 1.031 82 V CA -0.577 61.606 62.300 -0.195 0.000 0.881 82 V CB 1.537 33.279 31.823 -0.135 0.000 0.982 82 V HN 0.926 nan 8.190 nan 0.000 0.451 83 T N 0.423 115.053 114.554 0.128 0.000 2.828 83 T HA 0.169 4.519 4.350 0.000 0.000 0.290 83 T C 0.834 175.645 174.700 0.184 0.000 1.019 83 T CA -0.591 61.683 62.100 0.290 0.000 1.031 83 T CB 0.983 70.165 68.868 0.523 0.000 1.001 83 T HN 0.566 nan 8.240 nan 0.000 0.531 84 D N 1.114 121.637 120.400 0.206 0.000 2.149 84 D HA -0.093 4.547 4.640 0.000 0.000 0.198 84 D C 2.356 178.782 176.300 0.210 0.000 0.990 84 D CA 1.646 55.747 54.000 0.168 0.000 0.839 84 D CB -0.685 40.200 40.800 0.141 0.000 0.948 84 D HN 0.768 nan 8.370 nan 0.000 0.460 85 A N 0.992 123.959 122.820 0.245 0.000 1.940 85 A HA -0.233 4.087 4.320 0.000 0.000 0.219 85 A C 2.085 179.786 177.584 0.195 0.000 1.176 85 A CA 1.623 53.816 52.037 0.260 0.000 0.631 85 A CB -0.469 18.707 19.000 0.293 0.000 0.814 85 A HN 0.243 nan 8.150 nan 0.000 0.446 86 E N -0.985 119.292 120.200 0.128 0.000 2.046 86 E HA -0.149 4.201 4.350 0.000 0.000 0.190 86 E C 2.330 178.944 176.600 0.023 0.000 0.982 86 E CA 0.915 57.310 56.400 -0.008 0.000 0.800 86 E CB -0.196 29.454 29.700 -0.084 0.000 0.756 86 E HN 0.608 nan 8.360 nan 0.000 0.449 87 R N 0.368 120.909 120.500 0.068 0.000 2.083 87 R HA -0.181 4.159 4.340 0.000 0.000 0.237 87 R C 2.147 178.517 176.300 0.117 0.000 1.137 87 R CA 1.413 57.555 56.100 0.071 0.000 0.951 87 R CB -0.314 30.033 30.300 0.079 0.000 0.851 87 R HN 0.177 nan 8.270 nan 0.000 0.434 88 F N 0.001 119.965 119.950 0.023 0.000 2.325 88 F HA 0.095 4.622 4.527 0.000 0.000 0.299 88 F C 1.500 177.311 175.800 0.019 0.000 1.090 88 F CA 1.792 59.808 58.000 0.026 0.000 1.392 88 F CB 0.157 39.183 39.000 0.044 0.000 1.053 88 F HN 0.398 nan 8.300 nan 0.000 0.521 89 G N -0.234 108.572 108.800 0.010 0.000 2.194 89 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 89 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 89 G C 0.277 175.170 174.900 -0.012 0.000 0.987 89 G CA 0.410 45.467 45.100 -0.073 0.000 0.635 89 G HN 0.980 nan 8.290 nan 0.000 0.520 90 S N -1.574 114.194 115.700 0.114 0.000 2.625 90 S HA 0.871 5.342 4.470 0.000 0.000 0.271 90 S C -0.767 173.995 174.600 0.269 0.000 1.161 90 S CA 0.510 58.809 58.200 0.165 0.000 0.820 90 S CB 2.210 65.489 63.200 0.133 0.000 1.137 90 S HN 1.620 nan 8.310 nan 0.000 0.470 91 S N -0.547 115.271 115.700 0.198 0.000 2.625 91 S HA 0.778 5.248 4.470 0.000 0.000 0.271 91 S C -1.056 173.708 174.600 0.273 0.000 1.161 91 S CA -0.261 58.079 58.200 0.233 0.000 0.820 91 S CB 1.289 64.611 63.200 0.204 0.000 1.137 91 S HN 1.724 nan 8.310 nan 0.000 0.470 92 A N 1.730 124.723 122.820 0.288 0.000 2.366 92 A HA 0.664 4.984 4.320 0.000 0.000 0.272 92 A C -0.736 177.236 177.584 0.647 0.000 1.135 92 A CA -0.258 51.972 52.037 0.322 0.000 0.804 92 A CB 0.091 19.056 19.000 -0.057 0.000 1.064 92 A HN 0.763 nan 8.150 nan 0.000 0.499 93 V N 3.168 123.521 119.914 0.733 0.000 2.588 93 V HA 0.310 4.430 4.120 0.000 0.000 0.304 93 V C -0.369 176.100 176.094 0.625 0.000 1.042 93 V CA -0.582 62.151 62.300 0.721 0.000 0.877 93 V CB 1.565 33.663 31.823 0.459 0.000 0.996 93 V HN 0.844 nan 8.190 nan 0.000 0.425 94 F N 4.242 124.353 119.950 0.269 0.000 2.578 94 F HA 0.166 4.693 4.527 0.001 0.000 0.376 94 F C 1.802 177.663 175.800 0.102 0.000 1.085 94 F CA 0.272 58.223 58.000 -0.082 0.000 1.260 94 F CB 0.498 39.413 39.000 -0.142 0.000 1.095 94 F HN 0.850 nan 8.300 nan 0.000 0.573 95 H N 3.811 122.471 119.070 -0.682 0.000 2.390 95 H HA -0.198 4.358 4.556 0.000 0.000 0.298 95 H C 1.508 176.697 175.328 -0.231 0.000 1.106 95 H CA 2.187 57.999 56.048 -0.393 0.000 1.297 95 H CB -0.370 29.135 29.762 -0.428 0.000 1.375 95 H HN 0.681 nan 8.280 nan 0.000 0.509 96 L N 1.144 121.806 121.223 -0.936 0.000 2.201 96 L HA -0.066 4.274 4.340 0.000 0.000 0.212 96 L C 2.032 178.867 176.870 -0.059 0.000 1.105 96 L CA 1.030 55.605 54.840 -0.443 0.000 0.775 96 L CB -0.023 41.921 42.059 -0.192 0.000 0.913 96 L HN 0.529 nan 8.230 nan 0.000 0.440 97 V N -4.617 115.345 119.914 0.081 0.000 3.621 97 V HA 0.183 4.303 4.120 0.000 0.000 0.285 97 V C 0.957 177.116 176.094 0.109 0.000 1.346 97 V CA -0.458 61.917 62.300 0.124 0.000 1.104 97 V CB -0.036 31.912 31.823 0.207 0.000 0.913 97 V HN -0.049 nan 8.190 nan 0.000 0.432 98 V N 2.641 122.609 119.914 0.089 0.000 2.539 98 V HA 0.386 4.506 4.120 0.000 0.000 0.300 98 V C 0.917 177.050 176.094 0.065 0.000 1.019 98 V CA 1.166 63.523 62.300 0.095 0.000 1.160 98 V CB 0.123 31.996 31.823 0.083 0.000 0.901 98 V HN 0.714 nan 8.190 nan 0.000 0.481 99 A N 5.035 127.895 122.820 0.068 0.000 2.842 99 A HA 0.847 5.167 4.320 0.000 0.000 0.339 99 A C 0.044 177.650 177.584 0.037 0.000 1.177 99 A CA 0.234 52.297 52.037 0.043 0.000 0.797 99 A CB 0.596 19.618 19.000 0.036 0.000 1.094 99 A HN 1.383 nan 8.150 nan 0.000 0.474 100 A N 2.350 125.191 122.820 0.034 0.000 2.612 100 A HA 0.918 5.238 4.320 0.000 0.000 0.293 100 A C -3.243 174.355 177.584 0.024 0.000 1.075 100 A CA -1.293 50.762 52.037 0.030 0.000 0.680 100 A CB 0.909 19.934 19.000 0.042 0.000 1.279 100 A HN 0.404 nan 8.150 nan 0.000 0.411 101 P HA 0.196 nan 4.420 nan 0.000 0.271 101 P C -0.289 177.021 177.300 0.017 0.000 1.218 101 P CA 0.010 63.119 63.100 0.014 0.000 0.780 101 P CB 0.595 32.301 31.700 0.010 0.000 0.901 102 D N 1.849 122.258 120.400 0.015 0.000 2.190 102 D HA -0.166 4.474 4.640 0.000 0.000 0.200 102 D C 1.788 178.097 176.300 0.015 0.000 0.992 102 D CA 1.772 55.781 54.000 0.016 0.000 0.854 102 D CB -0.512 40.295 40.800 0.012 0.000 0.936 102 D HN 0.468 nan 8.370 nan 0.000 0.462 103 A N 0.564 123.391 122.820 0.011 0.000 2.172 103 A HA -0.125 4.195 4.320 0.000 0.000 0.216 103 A C 1.442 179.032 177.584 0.010 0.000 1.154 103 A CA 1.044 53.086 52.037 0.008 0.000 0.701 103 A CB 0.022 19.024 19.000 0.003 0.000 0.789 103 A HN -0.027 nan 8.150 nan 0.000 0.465 104 D N -0.797 119.613 120.400 0.016 0.000 2.350 104 D HA 0.125 4.765 4.640 0.000 0.000 0.213 104 D C 0.112 176.432 176.300 0.034 0.000 1.031 104 D CA 0.248 54.261 54.000 0.022 0.000 0.861 104 D CB 0.244 41.059 40.800 0.026 0.000 0.926 104 D HN 0.137 nan 8.370 nan 0.000 0.520 105 V N 2.220 122.155 119.914 0.035 0.000 2.427 105 V HA 0.076 4.196 4.120 0.000 0.000 0.268 105 V C 1.487 177.603 176.094 0.036 0.000 1.046 105 V CA 0.097 62.424 62.300 0.045 0.000 0.970 105 V CB 1.240 33.088 31.823 0.042 0.000 1.001 105 V HN 0.054 nan 8.190 nan 0.000 0.476 106 L N 4.256 125.506 121.223 0.045 0.000 2.554 106 L HA 0.538 4.878 4.340 0.000 0.000 0.225 106 L C 1.021 177.912 176.870 0.036 0.000 1.104 106 L CA 0.638 55.499 54.840 0.036 0.000 0.866 106 L CB -0.017 42.066 42.059 0.040 0.000 1.047 106 L HN 0.885 nan 8.230 nan 0.000 0.468 107 G N -0.662 108.163 108.800 0.042 0.000 2.335 107 G HA2 -0.026 3.935 3.960 0.000 0.000 0.592 107 G HA3 -0.026 3.935 3.960 0.000 0.000 0.592 107 G C -0.936 173.987 174.900 0.038 0.000 1.442 107 G CA -0.812 44.307 45.100 0.031 0.000 0.976 107 G HN -0.094 nan 8.290 nan 0.000 0.652 108 S N -0.283 115.423 115.700 0.011 0.000 2.617 108 S HA 0.721 5.191 4.470 0.000 0.000 0.269 108 S C 0.905 175.496 174.600 -0.015 0.000 1.292 108 S CA 0.113 58.311 58.200 -0.004 0.000 1.010 108 S CB 1.601 64.762 63.200 -0.064 0.000 0.944 108 S HN 1.999 nan 8.310 nan 0.000 0.536 109 A N 1.187 123.996 122.820 -0.018 0.000 2.522 109 A HA 0.502 4.822 4.320 0.000 0.000 0.256 109 A C 1.477 178.994 177.584 -0.111 0.000 1.086 109 A CA -0.007 52.000 52.037 -0.050 0.000 0.763 109 A CB -0.559 18.416 19.000 -0.041 0.000 1.024 109 A HN 1.086 nan 8.150 nan 0.000 0.502 110 A N 3.318 126.091 122.820 -0.080 0.000 1.927 110 A HA -0.072 4.248 4.320 0.000 0.000 0.220 110 A C 2.168 179.682 177.584 -0.116 0.000 1.185 110 A CA 2.554 54.542 52.037 -0.082 0.000 0.639 110 A CB -0.976 17.994 19.000 -0.051 0.000 0.820 110 A HN 1.316 nan 8.150 nan 0.000 0.451 111 G N -1.616 107.108 108.800 -0.127 0.000 2.426 111 G HA2 0.348 4.309 3.960 0.000 0.000 0.214 111 G HA3 0.348 4.309 3.960 0.000 0.000 0.214 111 G C 0.617 175.349 174.900 -0.279 0.000 1.156 111 G CA 0.891 45.910 45.100 -0.137 0.000 0.802 111 G HN 1.156 nan 8.290 nan 0.000 0.534 112 A N 0.817 123.383 122.820 -0.423 0.000 2.709 112 A HA 0.655 4.976 4.320 0.000 0.000 0.332 112 A C -1.463 175.487 177.584 -1.056 0.000 1.241 112 A CA -1.160 50.247 52.037 -1.050 0.000 0.782 112 A CB 1.332 19.929 19.000 -0.673 0.000 1.109 112 A HN 0.052 nan 8.150 nan 0.000 0.472 113 P HA -0.154 nan 4.420 nan 0.000 0.226 113 P C 0.736 177.783 177.300 -0.422 0.000 1.146 113 P CA 1.045 63.867 63.100 -0.464 0.000 0.773 113 P CB -0.208 31.323 31.700 -0.282 0.000 0.772 114 W N -2.937 118.151 121.300 -0.353 0.000 3.139 114 W HA 0.279 4.939 4.660 0.000 0.000 0.260 114 W C 0.182 176.432 176.519 -0.448 0.000 1.312 114 W CA -0.911 56.028 57.345 -0.678 0.000 1.606 114 W CB -1.357 27.611 29.460 -0.819 0.000 1.118 114 W HN -0.210 nan 8.180 nan 0.000 0.675 115 W N 2.252 123.433 121.300 -0.198 0.000 2.335 115 W HA 0.412 5.072 4.660 0.000 0.000 0.307 115 W C -0.311 176.198 176.519 -0.015 0.000 1.117 115 W CA -0.941 56.408 57.345 0.007 0.000 1.228 115 W CB 0.787 30.233 29.460 -0.023 0.000 1.240 115 W HN -0.429 nan 8.180 nan 0.000 0.468 116 I N 4.527 125.310 120.570 0.354 0.000 2.377 116 I HA 0.157 4.327 4.170 0.000 0.000 0.293 116 I C -0.195 176.070 176.117 0.247 0.000 0.987 116 I CA -1.313 60.119 61.300 0.220 0.000 1.185 116 I CB 0.961 39.059 38.000 0.164 0.000 1.341 116 I HN 0.366 nan 8.210 nan 0.000 0.455 117 N N 5.957 124.761 118.700 0.173 0.000 2.415 117 N HA 0.220 4.960 4.740 0.000 0.000 0.246 117 N C -0.549 175.045 175.510 0.140 0.000 1.078 117 N CA -0.094 53.056 53.050 0.168 0.000 0.942 117 N CB 1.665 40.239 38.487 0.146 0.000 1.140 117 N HN 0.248 nan 8.380 nan 0.000 0.501 118 V N 2.828 122.833 119.914 0.153 0.000 2.384 118 V HA 0.289 4.409 4.120 0.000 0.000 0.287 118 V C 0.836 176.982 176.094 0.086 0.000 1.020 118 V CA -0.926 61.443 62.300 0.114 0.000 0.850 118 V CB 1.628 33.529 31.823 0.130 0.000 0.987 118 V HN 0.494 nan 8.190 nan 0.000 0.436 119 R N 3.112 123.646 120.500 0.056 0.000 2.489 119 R HA 0.374 4.715 4.340 0.000 0.000 0.287 119 R C 1.308 177.632 176.300 0.039 0.000 1.053 119 R CA 1.221 57.340 56.100 0.031 0.000 1.036 119 R CB 0.305 30.609 30.300 0.006 0.000 0.966 119 R HN 1.134 nan 8.270 nan 0.000 0.432 120 G N 2.141 110.967 108.800 0.044 0.000 2.205 120 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 120 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 120 G C 0.088 175.076 174.900 0.147 0.000 0.980 120 G CA 0.204 45.352 45.100 0.082 0.000 0.632 120 G HN 0.905 nan 8.290 nan 0.000 0.533 121 A N 1.759 124.614 122.820 0.058 0.000 2.451 121 A HA 0.628 4.948 4.320 0.000 0.000 0.266 121 A C 0.636 178.127 177.584 -0.154 0.000 1.119 121 A CA 0.923 52.915 52.037 -0.075 0.000 0.786 121 A CB -0.071 18.873 19.000 -0.094 0.000 1.061 121 A HN 1.585 nan 8.150 nan 0.000 0.503 122 H N 0.559 119.451 119.070 -0.298 0.000 2.950 122 H HA 0.211 4.767 4.556 0.000 0.000 0.272 122 H C 0.869 176.248 175.328 0.085 0.000 1.495 122 H CA -0.311 55.654 56.048 -0.137 0.000 1.183 122 H CB -0.247 29.531 29.762 0.027 0.000 1.867 122 H HN 0.746 nan 8.280 nan 0.000 0.597 123 W N 1.366 122.787 121.300 0.202 0.000 2.325 123 W HA -0.084 4.576 4.660 0.000 0.000 0.299 123 W C 1.037 177.563 176.519 0.010 0.000 1.215 123 W CA 1.189 58.631 57.345 0.161 0.000 1.244 123 W CB -0.804 28.751 29.460 0.158 0.000 1.140 123 W HN 0.482 nan 8.180 nan 0.000 0.523 124 R N 0.483 120.367 120.500 -1.026 0.000 2.119 124 R HA 0.055 4.395 4.340 0.000 0.000 0.222 124 R C 0.936 176.900 176.300 -0.561 0.000 1.088 124 R CA 0.900 56.422 56.100 -0.964 0.000 0.984 124 R CB -0.086 29.573 30.300 -1.069 0.000 0.884 124 R HN 0.033 nan 8.270 nan 0.000 0.447 125 R N 0.148 120.253 120.500 -0.658 0.000 2.629 125 R HA 0.190 4.530 4.340 0.000 0.000 0.277 125 R C -2.331 173.867 176.300 -0.170 0.000 1.637 125 R CA -1.422 54.477 56.100 -0.336 0.000 1.663 125 R CB 1.448 31.568 30.300 -0.300 0.000 1.228 125 R HN 0.019 nan 8.270 nan 0.000 0.632 126 P HA -0.072 nan 4.420 nan 0.000 0.226 126 P C 0.235 177.728 177.300 0.323 0.000 1.153 126 P CA 1.026 64.289 63.100 0.272 0.000 0.777 126 P CB 0.455 32.325 31.700 0.283 0.000 0.794 127 E N -1.079 119.220 120.200 0.164 0.000 2.501 127 E HA 0.424 4.774 4.350 0.000 0.000 0.201 127 E C 0.893 177.558 176.600 0.108 0.000 1.016 127 E CA 0.151 56.654 56.400 0.172 0.000 0.920 127 E CB 0.219 29.999 29.700 0.133 0.000 1.023 127 E HN 0.129 nan 8.360 nan 0.000 0.474 128 G N 0.218 109.048 108.800 0.051 0.000 2.384 128 G HA2 0.030 3.991 3.960 0.000 0.000 0.668 128 G HA3 0.030 3.991 3.960 0.000 0.000 0.668 128 G C 0.645 175.547 174.900 0.004 0.000 1.280 128 G CA -0.423 44.696 45.100 0.032 0.000 0.992 128 G HN 0.177 nan 8.290 nan 0.000 0.512 129 A N -0.487 122.340 122.820 0.013 0.000 2.024 129 A HA 0.011 4.331 4.320 0.000 0.000 0.220 129 A C 2.100 179.679 177.584 -0.007 0.000 1.164 129 A CA 2.130 54.169 52.037 0.004 0.000 0.643 129 A CB -0.272 18.735 19.000 0.012 0.000 0.806 129 A HN 0.632 nan 8.150 nan 0.000 0.451 130 R N 0.209 120.708 120.500 -0.001 0.000 2.335 130 R HA 0.102 4.443 4.340 0.000 0.000 0.223 130 R C -0.016 176.278 176.300 -0.009 0.000 0.940 130 R CA 0.507 56.605 56.100 -0.004 0.000 1.086 130 R CB -0.012 30.290 30.300 0.004 0.000 1.073 130 R HN 0.623 nan 8.270 nan 0.000 0.504 131 S N -0.075 115.614 115.700 -0.019 0.000 2.600 131 S HA 0.547 5.018 4.470 0.000 0.000 0.300 131 S C -0.801 173.765 174.600 -0.057 0.000 1.087 131 S CA -1.020 57.165 58.200 -0.026 0.000 0.965 131 S CB 2.362 65.559 63.200 -0.005 0.000 1.089 131 S HN 0.169 nan 8.310 nan 0.000 0.496 132 D N -1.017 119.349 120.400 -0.058 0.000 2.652 132 D HA 0.450 5.091 4.640 0.000 0.000 0.285 132 D C 0.135 176.394 176.300 -0.068 0.000 1.173 132 D CA -0.925 53.027 54.000 -0.080 0.000 0.981 132 D CB 0.383 41.143 40.800 -0.066 0.000 1.440 132 D HN 0.664 nan 8.370 nan 0.000 0.485 133 I N -2.669 117.862 120.570 -0.064 0.000 3.856 133 I HA 0.268 4.439 4.170 0.000 0.000 0.330 133 I C 0.999 177.102 176.117 -0.024 0.000 1.546 133 I CA -0.361 60.916 61.300 -0.038 0.000 1.132 133 I CB 0.276 38.288 38.000 0.020 0.000 1.157 133 I HN 0.434 nan 8.210 nan 0.000 0.440 134 T N -1.761 112.775 114.554 -0.029 0.000 2.881 134 T HA -0.037 4.313 4.350 0.000 0.000 0.270 134 T C 1.713 176.401 174.700 -0.020 0.000 1.068 134 T CA 1.369 63.461 62.100 -0.013 0.000 1.131 134 T CB -0.540 68.319 68.868 -0.015 0.000 0.871 134 T HN 0.512 nan 8.240 nan 0.000 0.479 135 G N 0.610 109.380 108.800 -0.049 0.000 3.042 135 G HA2 0.178 4.139 3.960 0.000 0.000 0.212 135 G HA3 0.178 4.139 3.960 0.000 0.000 0.212 135 G C 1.118 175.955 174.900 -0.104 0.000 1.166 135 G CA -0.623 44.440 45.100 -0.062 0.000 0.767 135 G HN 0.476 nan 8.290 nan 0.000 0.546 136 R N 0.414 120.839 120.500 -0.125 0.000 2.903 136 R HA 0.174 4.514 4.340 0.000 0.000 0.363 136 R C -1.576 174.741 176.300 0.029 0.000 1.161 136 R CA -1.218 54.763 56.100 -0.199 0.000 1.109 136 R CB 1.114 31.139 30.300 -0.458 0.000 1.399 136 R HN 0.166 nan 8.270 nan 0.000 0.587 137 P HA -0.129 nan 4.420 nan 0.000 0.221 137 P C 0.190 177.559 177.300 0.115 0.000 1.150 137 P CA 1.280 64.442 63.100 0.103 0.000 0.800 137 P CB 0.204 31.952 31.700 0.081 0.000 0.787 138 N N -1.280 117.493 118.700 0.123 0.000 2.276 138 N HA -0.017 4.724 4.740 0.000 0.000 0.212 138 N C -0.019 175.539 175.510 0.080 0.000 1.127 138 N CA -0.181 52.912 53.050 0.072 0.000 0.834 138 N CB -1.147 37.346 38.487 0.010 0.000 1.014 138 N HN 0.134 nan 8.380 nan 0.000 0.491 139 H N 1.059 120.118 119.070 -0.019 0.000 2.505 139 H HA 0.433 4.989 4.556 0.000 0.000 0.355 139 H C -2.102 173.219 175.328 -0.011 0.000 1.179 139 H CA -1.457 54.576 56.048 -0.026 0.000 1.343 139 H CB 0.807 30.562 29.762 -0.012 0.000 1.501 139 H HN 0.112 nan 8.280 nan 0.000 0.569 140 P HA -0.036 nan 4.420 nan 0.000 0.271 140 P C -0.136 177.206 177.300 0.071 0.000 1.216 140 P CA -0.131 62.986 63.100 0.030 0.000 0.771 140 P CB 0.866 32.586 31.700 0.034 0.000 0.864 141 V N 5.007 124.920 119.914 -0.002 0.000 2.599 141 V HA 0.090 4.210 4.120 0.000 0.000 0.300 141 V C 0.535 176.659 176.094 0.050 0.000 1.034 141 V CA 0.413 62.715 62.300 0.004 0.000 1.115 141 V CB 0.485 32.173 31.823 -0.226 0.000 0.934 141 V HN 0.454 nan 8.190 nan 0.000 0.485 142 V N 4.286 124.279 119.914 0.132 0.000 3.182 142 V HA 0.674 4.794 4.120 0.000 0.000 0.311 142 V C 0.534 176.754 176.094 0.210 0.000 1.221 142 V CA -0.634 61.742 62.300 0.127 0.000 1.060 142 V CB 1.481 33.349 31.823 0.074 0.000 1.164 142 V HN 0.946 nan 8.190 nan 0.000 0.466 143 H N -1.256 117.964 119.070 0.251 0.000 2.820 143 H HA -0.123 4.434 4.556 0.000 0.000 0.295 143 H C -0.067 175.414 175.328 0.255 0.000 1.187 143 H CA 0.998 57.204 56.048 0.264 0.000 1.144 143 H CB -1.556 28.387 29.762 0.302 0.000 1.354 143 H HN 1.046 nan 8.280 nan 0.000 0.395 144 V N -0.741 119.348 119.914 0.291 0.000 2.417 144 V HA 0.652 4.773 4.120 0.000 0.000 0.291 144 V C 0.872 177.174 176.094 0.346 0.000 1.024 144 V CA -0.282 62.148 62.300 0.216 0.000 0.861 144 V CB 2.131 33.960 31.823 0.010 0.000 0.985 144 V HN 0.373 nan 8.190 nan 0.000 0.436 145 S N 3.364 119.190 115.700 0.209 0.000 2.655 145 S HA 0.277 4.747 4.470 0.000 0.000 0.265 145 S C 0.508 174.787 174.600 -0.535 0.000 1.240 145 S CA -0.039 58.219 58.200 0.098 0.000 0.986 145 S CB 0.770 64.007 63.200 0.062 0.000 0.985 145 S HN 1.021 nan 8.310 nan 0.000 0.562 146 W N 1.568 121.975 121.300 -1.490 0.000 2.338 146 W HA -0.132 4.528 4.660 0.000 0.000 0.304 146 W C 1.860 177.917 176.519 -0.770 0.000 1.212 146 W CA 1.883 58.222 57.345 -1.677 0.000 1.264 146 W CB -0.525 27.915 29.460 -1.699 0.000 1.142 146 W HN 0.712 nan 8.180 nan 0.000 0.512 147 N N 0.674 119.223 118.700 -0.251 0.000 2.043 147 N HA -0.213 4.527 4.740 0.000 0.000 0.193 147 N C 1.171 176.568 175.510 -0.188 0.000 1.037 147 N CA 2.087 55.051 53.050 -0.143 0.000 0.851 147 N CB -1.094 37.424 38.487 0.050 0.000 1.027 147 N HN 0.227 nan 8.380 nan 0.000 0.422 148 D N 1.217 121.568 120.400 -0.081 0.000 2.104 148 D HA -0.109 4.531 4.640 0.000 0.000 0.194 148 D C 1.882 177.995 176.300 -0.311 0.000 0.994 148 D CA 1.281 55.295 54.000 0.024 0.000 0.830 148 D CB -0.413 40.523 40.800 0.226 0.000 0.959 148 D HN 0.256 nan 8.370 nan 0.000 0.452 149 A N 0.820 123.215 122.820 -0.708 0.000 1.877 149 A HA -0.182 4.139 4.320 0.000 0.000 0.216 149 A C 2.402 179.450 177.584 -0.892 0.000 1.186 149 A CA 2.858 54.081 52.037 -1.357 0.000 0.620 149 A CB -1.080 17.022 19.000 -1.497 0.000 0.822 149 A HN 0.413 nan 8.150 nan 0.000 0.443 150 T N -2.377 111.667 114.554 -0.851 0.000 2.904 150 T HA 0.172 4.522 4.350 0.000 0.000 0.267 150 T C 1.890 176.343 174.700 -0.412 0.000 1.059 150 T CA 1.437 63.126 62.100 -0.686 0.000 1.137 150 T CB -0.431 67.857 68.868 -0.967 0.000 0.879 150 T HN 0.529 nan 8.240 nan 0.000 0.467 151 A N 0.506 123.107 122.820 -0.365 0.000 1.930 151 A HA 0.061 4.381 4.320 0.000 0.000 0.217 151 A C 2.131 179.414 177.584 -0.502 0.000 1.175 151 A CA 1.308 53.195 52.037 -0.250 0.000 0.627 151 A CB -1.178 17.746 19.000 -0.126 0.000 0.815 151 A HN 0.614 nan 8.150 nan 0.000 0.443 152 Y N 0.749 120.500 120.300 -0.914 0.000 2.145 152 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 152 Y C 2.615 178.262 175.900 -0.422 0.000 1.145 152 Y CA 1.497 58.855 58.100 -1.236 0.000 1.148 152 Y CB -0.506 37.631 38.460 -0.539 0.000 0.981 152 Y HN 0.301 nan 8.280 nan 0.000 0.507 153 A N 0.815 123.543 122.820 -0.154 0.000 1.908 153 A HA -0.210 4.110 4.320 0.000 0.000 0.218 153 A C 2.315 179.787 177.584 -0.186 0.000 1.181 153 A CA 1.898 53.888 52.037 -0.079 0.000 0.627 153 A CB -0.680 18.320 19.000 -0.001 0.000 0.818 153 A HN 0.562 nan 8.150 nan 0.000 0.445 154 R N -2.130 118.263 120.500 -0.179 0.000 2.073 154 R HA -0.210 4.130 4.340 0.000 0.000 0.234 154 R C 2.090 178.335 176.300 -0.091 0.000 1.134 154 R CA 1.753 57.785 56.100 -0.112 0.000 0.952 154 R CB -0.468 29.792 30.300 -0.067 0.000 0.850 154 R HN 0.820 nan 8.270 nan 0.000 0.433 155 W N 1.204 122.336 121.300 -0.280 0.000 2.363 155 W HA -0.108 4.552 4.660 0.000 0.000 0.296 155 W C 1.882 178.236 176.519 -0.275 0.000 1.212 155 W CA 1.454 58.676 57.345 -0.205 0.000 1.260 155 W CB -0.138 29.282 29.460 -0.067 0.000 1.131 155 W HN 0.048 nan 8.180 nan 0.000 0.530 156 A N 0.347 122.829 122.820 -0.563 0.000 2.206 156 A HA 0.316 4.636 4.320 0.000 0.000 0.211 156 A C 1.721 179.025 177.584 -0.467 0.000 1.158 156 A CA 1.092 52.678 52.037 -0.753 0.000 0.761 156 A CB -1.244 17.356 19.000 -0.666 0.000 0.801 156 A HN 1.005 nan 8.150 nan 0.000 0.473 157 G N -0.752 107.846 108.800 -0.336 0.000 2.212 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.255 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.255 157 G C 0.019 174.835 174.900 -0.140 0.000 1.062 157 G CA 0.741 45.710 45.100 -0.220 0.000 0.815 157 G HN 0.663 nan 8.290 nan 0.000 0.497 158 K N -1.352 118.984 120.400 -0.107 0.000 2.175 158 K HA 0.837 5.157 4.320 0.000 0.000 0.257 158 K C 0.373 176.970 176.600 -0.005 0.000 1.026 158 K CA -0.973 55.297 56.287 -0.028 0.000 0.866 158 K CB 1.348 33.859 32.500 0.019 0.000 1.474 158 K HN 0.472 nan 8.250 nan 0.000 0.442 159 R N -0.403 120.126 120.500 0.048 0.000 2.810 159 R HA 0.512 4.852 4.340 0.000 0.000 0.266 159 R C -1.172 175.184 176.300 0.093 0.000 1.061 159 R CA -1.003 55.121 56.100 0.040 0.000 0.943 159 R CB 0.416 30.745 30.300 0.049 0.000 1.237 159 R HN 0.298 nan 8.270 nan 0.000 0.459 160 L N 1.669 122.927 121.223 0.059 0.000 2.418 160 L HA 0.466 4.806 4.340 0.000 0.000 0.265 160 L C -1.875 175.092 176.870 0.162 0.000 1.143 160 L CA -2.152 52.766 54.840 0.129 0.000 0.809 160 L CB 0.978 43.068 42.059 0.052 0.000 1.124 160 L HN 0.488 nan 8.230 nan 0.000 0.456 161 P HA 0.105 nan 4.420 nan 0.000 0.274 161 P C -0.536 176.855 177.300 0.152 0.000 1.231 161 P CA -0.432 62.781 63.100 0.188 0.000 0.790 161 P CB 0.652 32.537 31.700 0.308 0.000 0.951 162 T N -2.316 112.253 114.554 0.024 0.000 2.766 162 T HA 0.049 4.399 4.350 0.000 0.000 0.295 162 T C 1.261 176.051 174.700 0.149 0.000 1.024 162 T CA -0.267 61.840 62.100 0.012 0.000 1.018 162 T CB 0.494 69.248 68.868 -0.191 0.000 1.002 162 T HN 0.529 nan 8.240 nan 0.000 0.532 163 E N 0.562 120.871 120.200 0.182 0.000 2.085 163 E HA -0.168 4.183 4.350 0.000 0.000 0.194 163 E C 2.305 179.113 176.600 0.347 0.000 0.994 163 E CA 1.178 57.744 56.400 0.277 0.000 0.801 163 E CB -0.564 29.305 29.700 0.280 0.000 0.743 163 E HN 0.808 nan 8.360 nan 0.000 0.453 164 A N 0.931 123.911 122.820 0.267 0.000 1.898 164 A HA -0.210 4.110 4.320 0.000 0.000 0.216 164 A C 1.926 179.645 177.584 0.224 0.000 1.181 164 A CA 1.591 53.819 52.037 0.317 0.000 0.620 164 A CB -0.473 18.671 19.000 0.238 0.000 0.819 164 A HN 0.305 nan 8.150 nan 0.000 0.442 165 E N -1.628 118.575 120.200 0.005 0.000 2.077 165 E HA -0.247 4.103 4.350 0.000 0.000 0.193 165 E C 1.759 178.451 176.600 0.153 0.000 0.989 165 E CA 1.305 57.574 56.400 -0.218 0.000 0.800 165 E CB -0.250 29.050 29.700 -0.667 0.000 0.746 165 E HN 0.825 nan 8.360 nan 0.000 0.452 166 W N 1.975 123.328 121.300 0.087 0.000 2.333 166 W HA -0.239 4.422 4.660 0.000 0.000 0.316 166 W C 2.288 178.890 176.519 0.138 0.000 1.215 166 W CA 2.032 59.468 57.345 0.152 0.000 1.278 166 W CB 0.002 29.564 29.460 0.170 0.000 1.154 166 W HN 0.051 nan 8.180 nan 0.000 0.486 167 E N -1.217 119.313 120.200 0.550 0.000 2.051 167 E HA -0.337 4.013 4.350 0.000 0.000 0.192 167 E C 2.143 178.748 176.600 0.010 0.000 0.991 167 E CA 1.620 58.257 56.400 0.396 0.000 0.799 167 E CB -0.764 29.241 29.700 0.509 0.000 0.748 167 E HN 0.436 nan 8.360 nan 0.000 0.449 168 Y N 0.908 120.987 120.300 -0.369 0.000 2.081 168 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 168 Y C 2.058 177.795 175.900 -0.272 0.000 1.163 168 Y CA 2.208 59.855 58.100 -0.755 0.000 1.135 168 Y CB -0.728 37.193 38.460 -0.899 0.000 0.970 168 Y HN 0.116 nan 8.280 nan 0.000 0.498 169 A N 0.673 123.384 122.820 -0.182 0.000 1.908 169 A HA -0.145 4.176 4.320 0.000 0.000 0.218 169 A C 2.424 179.844 177.584 -0.273 0.000 1.181 169 A CA 2.169 54.050 52.037 -0.261 0.000 0.627 169 A CB -1.611 17.339 19.000 -0.083 0.000 0.818 169 A HN 0.701 nan 8.150 nan 0.000 0.445 170 A N -0.478 122.102 122.820 -0.400 0.000 1.969 170 A HA -0.125 4.195 4.320 0.000 0.000 0.218 170 A C 2.176 179.620 177.584 -0.233 0.000 1.169 170 A CA 1.340 53.129 52.037 -0.414 0.000 0.635 170 A CB -0.424 18.171 19.000 -0.675 0.000 0.810 170 A HN 0.547 nan 8.150 nan 0.000 0.445 171 R N -1.255 119.119 120.500 -0.211 0.000 2.235 171 R HA 0.049 4.390 4.340 0.000 0.000 0.213 171 R C 1.332 177.493 176.300 -0.233 0.000 1.059 171 R CA 0.539 56.532 56.100 -0.178 0.000 0.997 171 R CB -0.346 29.874 30.300 -0.133 0.000 0.884 171 R HN 0.685 nan 8.270 nan 0.000 0.462 172 G N 0.087 108.724 108.800 -0.273 0.000 2.249 172 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 172 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 172 G C 0.723 175.150 174.900 -0.788 0.000 1.036 172 G CA 0.573 45.378 45.100 -0.492 0.000 0.824 172 G HN 0.603 nan 8.290 nan 0.000 0.504 173 G N -2.140 106.185 108.800 -0.793 0.000 2.176 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 173 G C 0.362 175.123 174.900 -0.231 0.000 0.979 173 G CA 0.507 45.300 45.100 -0.511 0.000 0.641 173 G HN 1.352 nan 8.290 nan 0.000 0.530 174 L N 0.704 121.810 121.223 -0.195 0.000 2.322 174 L HA 0.765 5.106 4.340 0.000 0.000 0.279 174 L C 0.697 177.544 176.870 -0.039 0.000 1.036 174 L CA -0.515 54.267 54.840 -0.097 0.000 0.807 174 L CB 1.861 43.867 42.059 -0.087 0.000 1.226 174 L HN 0.265 nan 8.230 nan 0.000 0.433 175 A N 1.375 124.191 122.820 -0.005 0.000 2.276 175 A HA 0.585 4.906 4.320 0.000 0.000 0.316 175 A C 0.894 178.487 177.584 0.016 0.000 1.229 175 A CA 0.231 52.285 52.037 0.028 0.000 0.851 175 A CB 0.825 19.842 19.000 0.027 0.000 1.165 175 A HN 1.055 nan 8.150 nan 0.000 0.513 176 G N 1.802 110.618 108.800 0.026 0.000 2.187 176 G HA2 -0.236 3.725 3.960 0.000 0.000 0.261 176 G HA3 -0.236 3.725 3.960 0.000 0.000 0.261 176 G C 0.394 175.332 174.900 0.063 0.000 1.000 176 G CA 0.433 45.530 45.100 -0.005 0.000 0.718 176 G HN 0.766 nan 8.290 nan 0.000 0.519 177 R N -0.482 120.063 120.500 0.075 0.000 2.615 177 R HA 0.407 4.747 4.340 0.000 0.000 0.270 177 R C 1.572 177.919 176.300 0.078 0.000 1.081 177 R CA -0.412 55.742 56.100 0.089 0.000 1.154 177 R CB 0.210 30.494 30.300 -0.028 0.000 1.063 177 R HN 0.367 nan 8.270 nan 0.000 0.519 178 R N 0.162 120.561 120.500 -0.169 0.000 2.090 178 R HA -0.024 4.316 4.340 0.000 0.000 0.228 178 R C -0.124 175.653 176.300 -0.871 0.000 1.110 178 R CA 1.362 57.052 56.100 -0.682 0.000 0.973 178 R CB 0.268 29.786 30.300 -1.304 0.000 0.869 178 R HN 0.438 nan 8.270 nan 0.000 0.440 179 Y N -2.274 117.771 120.300 -0.424 0.000 2.630 179 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 179 Y C 0.926 176.379 175.900 -0.746 0.000 1.051 179 Y CA -0.622 57.022 58.100 -0.760 0.000 1.121 179 Y CB 1.237 38.853 38.460 -1.407 0.000 1.299 179 Y HN -0.103 nan 8.280 nan 0.000 0.498 180 A N 0.500 122.950 122.820 -0.617 0.000 1.986 180 A HA -0.215 4.105 4.320 0.000 0.000 0.220 180 A C 1.321 178.811 177.584 -0.156 0.000 1.171 180 A CA 2.292 54.153 52.037 -0.292 0.000 0.640 180 A CB -1.022 17.918 19.000 -0.101 0.000 0.811 180 A HN 0.994 nan 8.150 nan 0.000 0.451 181 W N -3.133 118.177 121.300 0.016 0.000 3.058 181 W HA 0.531 5.191 4.660 0.000 0.000 0.306 181 W C 0.618 177.137 176.519 -0.002 0.000 1.188 181 W CA 0.099 57.426 57.345 -0.030 0.000 1.651 181 W CB -0.268 29.156 29.460 -0.060 0.000 1.051 181 W HN 0.528 nan 8.180 nan 0.000 0.592 182 G N 0.471 109.189 108.800 -0.137 0.000 2.368 182 G HA2 -0.055 3.905 3.960 0.000 0.000 0.269 182 G HA3 -0.055 3.905 3.960 0.000 0.000 0.269 182 G C -0.678 174.212 174.900 -0.017 0.000 1.291 182 G CA 0.099 45.208 45.100 0.015 0.000 0.903 182 G HN -0.127 nan 8.290 nan 0.000 0.483 183 D N 0.085 120.525 120.400 0.068 0.000 2.355 183 D HA 0.143 4.783 4.640 0.000 0.000 0.206 183 D C 0.804 177.202 176.300 0.165 0.000 1.010 183 D CA 0.549 54.555 54.000 0.010 0.000 0.875 183 D CB 0.647 41.449 40.800 0.003 0.000 0.966 183 D HN 0.452 nan 8.370 nan 0.000 0.512 184 E N 0.883 121.216 120.200 0.221 0.000 2.259 184 E HA 0.092 4.442 4.350 0.000 0.000 0.281 184 E C 0.856 177.603 176.600 0.246 0.000 1.027 184 E CA -0.385 56.126 56.400 0.186 0.000 0.838 184 E CB 1.175 30.925 29.700 0.084 0.000 1.066 184 E HN -0.129 nan 8.360 nan 0.000 0.401 185 L N 4.158 125.394 121.223 0.022 0.000 2.027 185 L HA -0.035 4.305 4.340 0.000 0.000 0.206 185 L C 1.069 177.732 176.870 -0.344 0.000 1.074 185 L CA 1.890 56.514 54.840 -0.361 0.000 0.745 185 L CB -0.090 41.739 42.059 -0.384 0.000 0.898 185 L HN 0.650 nan 8.230 nan 0.000 0.433 186 T N -1.423 112.859 114.554 -0.453 0.000 3.253 186 T HA 0.506 4.856 4.350 0.000 0.000 0.391 186 T C -2.630 171.850 174.700 -0.367 0.000 1.527 186 T CA -2.107 59.613 62.100 -0.633 0.000 1.268 186 T CB 0.378 68.647 68.868 -0.999 0.000 1.126 186 T HN 0.005 nan 8.240 nan 0.000 0.620 187 P HA 0.306 nan 4.420 nan 0.000 0.267 187 P C 1.186 178.380 177.300 -0.176 0.000 1.209 187 P CA 0.797 63.797 63.100 -0.167 0.000 0.763 187 P CB 0.282 31.897 31.700 -0.142 0.000 0.816 188 G N 3.267 111.991 108.800 -0.126 0.000 2.179 188 G HA2 -0.130 3.830 3.960 0.000 0.000 0.257 188 G HA3 -0.130 3.830 3.960 0.000 0.000 0.257 188 G C 0.877 175.700 174.900 -0.129 0.000 1.010 188 G CA 0.527 45.562 45.100 -0.107 0.000 0.736 188 G HN 1.024 nan 8.290 nan 0.000 0.513 189 G N -1.784 106.911 108.800 -0.175 0.000 2.155 189 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 189 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 189 G C 0.316 175.060 174.900 -0.261 0.000 0.983 189 G CA 1.209 46.188 45.100 -0.201 0.000 0.676 189 G HN 1.076 nan 8.290 nan 0.000 0.528 190 R N -1.570 118.748 120.500 -0.303 0.000 2.740 190 R HA 0.556 4.896 4.340 0.000 0.000 0.282 190 R C -0.707 175.347 176.300 -0.410 0.000 0.969 190 R CA -0.898 55.044 56.100 -0.264 0.000 0.918 190 R CB 1.152 31.370 30.300 -0.136 0.000 1.175 190 R HN 0.179 nan 8.270 nan 0.000 0.464 191 W N 2.237 123.425 121.300 -0.185 0.000 2.315 191 W HA 0.294 4.954 4.660 0.000 0.000 0.316 191 W C 1.149 177.435 176.519 -0.389 0.000 1.211 191 W CA -0.292 56.880 57.345 -0.289 0.000 1.201 191 W CB 0.906 30.248 29.460 -0.197 0.000 1.184 191 W HN 0.527 nan 8.180 nan 0.000 0.544 192 R N 1.812 122.041 120.500 -0.451 0.000 2.616 192 R HA 0.450 4.790 4.340 0.000 0.000 0.427 192 R C -0.653 174.963 176.300 -1.141 0.000 1.030 192 R CA -0.400 55.274 56.100 -0.711 0.000 1.133 192 R CB -0.575 29.301 30.300 -0.707 0.000 1.444 192 R HN 0.384 nan 8.270 nan 0.000 0.578 193 C N -0.880 117.741 119.300 -1.131 0.000 3.288 193 C HA 0.574 5.034 4.460 0.000 0.000 0.318 193 C C -1.291 173.353 174.990 -0.577 0.000 1.356 193 C CA -1.315 57.211 59.018 -0.820 0.000 1.359 193 C CB 1.706 29.345 27.740 -0.168 0.000 1.688 193 C HN 0.356 nan 8.230 nan 0.000 0.467 194 N N 1.289 119.888 118.700 -0.169 0.000 2.589 194 N HA 0.623 5.363 4.740 0.000 0.000 0.232 194 N C -0.286 175.214 175.510 -0.018 0.000 1.015 194 N CA -0.449 52.611 53.050 0.017 0.000 0.931 194 N CB -0.041 38.553 38.487 0.178 0.000 1.150 194 N HN 0.849 nan 8.380 nan 0.000 0.512 195 I N -1.791 118.682 120.570 -0.161 0.000 4.039 195 I HA 0.702 4.872 4.170 0.000 0.000 0.245 195 I C -0.751 175.341 176.117 -0.042 0.000 1.135 195 I CA -1.069 60.177 61.300 -0.090 0.000 1.354 195 I CB 1.135 39.012 38.000 -0.205 0.000 1.382 195 I HN 0.149 nan 8.210 nan 0.000 0.455 196 W N 2.113 123.327 121.300 -0.144 0.000 2.475 196 W HA 0.561 5.221 4.660 0.000 0.000 0.317 196 W C -1.683 174.820 176.519 -0.025 0.000 1.046 196 W CA -0.352 56.955 57.345 -0.064 0.000 1.215 196 W CB 1.826 31.315 29.460 0.049 0.000 1.335 196 W HN 0.556 nan 8.180 nan 0.000 0.471 197 Q N 3.096 122.793 119.800 -0.171 0.000 2.342 197 Q HA 0.762 5.102 4.340 0.000 0.000 0.267 197 Q C 0.236 176.182 176.000 -0.091 0.000 1.038 197 Q CA 0.050 55.865 55.803 0.020 0.000 0.832 197 Q CB 2.118 30.782 28.738 -0.123 0.000 1.323 197 Q HN 0.814 nan 8.270 nan 0.000 0.448 198 G N 0.826 109.706 108.800 0.134 0.000 2.483 198 G HA2 -0.164 3.796 3.960 0.000 0.000 0.521 198 G HA3 -0.164 3.796 3.960 0.000 0.000 0.521 198 G C -1.190 173.818 174.900 0.180 0.000 1.278 198 G CA -1.193 43.983 45.100 0.127 0.000 0.965 198 G HN 0.512 nan 8.290 nan 0.000 0.504 199 R N -0.002 120.624 120.500 0.210 0.000 2.459 199 R HA 0.257 4.597 4.340 0.000 0.000 0.301 199 R C 0.289 176.721 176.300 0.221 0.000 1.286 199 R CA -0.171 56.036 56.100 0.178 0.000 1.046 199 R CB -0.321 30.084 30.300 0.174 0.000 1.071 199 R HN 0.400 nan 8.270 nan 0.000 0.512 200 F N 5.553 125.376 119.950 -0.212 0.000 2.518 200 F HA 0.152 4.679 4.527 0.001 0.000 0.359 200 F C -1.341 174.121 175.800 -0.563 0.000 1.118 200 F CA -1.844 55.750 58.000 -0.676 0.000 1.287 200 F CB 0.937 39.273 39.000 -1.106 0.000 1.132 200 F HN 0.389 nan 8.300 nan 0.000 0.587 201 P HA 0.150 nan 4.420 nan 0.000 0.262 201 P C -0.072 176.910 177.300 -0.530 0.000 1.651 201 P CA 0.392 62.362 63.100 -1.884 0.000 1.119 201 P CB 0.044 30.447 31.700 -2.162 0.000 1.552 202 H N -1.131 117.948 119.070 0.016 0.000 2.615 202 H HA 0.269 4.825 4.556 0.001 0.000 0.275 202 H C 0.307 175.783 175.328 0.245 0.000 0.981 202 H CA 0.483 56.626 56.048 0.159 0.000 1.252 202 H CB 1.080 30.879 29.762 0.062 0.000 1.447 202 H HN -0.058 nan 8.280 nan 0.000 0.498 203 V N 2.498 122.680 119.914 0.447 0.000 2.525 203 V HA 0.200 4.321 4.120 0.000 0.000 0.299 203 V C -0.384 175.769 176.094 0.099 0.000 1.034 203 V CA -1.035 61.407 62.300 0.236 0.000 0.863 203 V CB 2.294 34.205 31.823 0.147 0.000 0.999 203 V HN 0.218 nan 8.190 nan 0.000 0.423 204 N N 2.540 121.049 118.700 -0.319 0.000 2.446 204 N HA 0.256 4.996 4.740 0.000 0.000 0.265 204 N C 0.987 176.227 175.510 -0.451 0.000 0.975 204 N CA 0.006 52.540 53.050 -0.859 0.000 0.928 204 N CB 2.206 39.875 38.487 -1.362 0.000 1.160 204 N HN 0.770 nan 8.380 nan 0.000 0.495 205 T N 0.521 114.853 114.554 -0.371 0.000 3.088 205 T HA 0.132 4.482 4.350 0.000 0.000 0.259 205 T C 0.976 175.539 174.700 -0.228 0.000 1.122 205 T CA 0.379 62.350 62.100 -0.214 0.000 1.095 205 T CB -0.257 68.539 68.868 -0.120 0.000 0.930 205 T HN 0.703 nan 8.240 nan 0.000 0.508 206 A N 1.398 124.024 122.820 -0.323 0.000 2.640 206 A HA -0.263 4.057 4.320 0.000 0.000 0.300 206 A C 1.197 178.636 177.584 -0.243 0.000 1.499 206 A CA 1.218 53.081 52.037 -0.289 0.000 0.759 206 A CB -2.401 16.458 19.000 -0.235 0.000 1.048 206 A HN 0.717 nan 8.150 nan 0.000 0.450 207 E N -0.137 119.898 120.200 -0.276 0.000 2.106 207 E HA -0.205 4.145 4.350 0.000 0.000 0.192 207 E C 1.408 177.877 176.600 -0.218 0.000 0.984 207 E CA 1.254 57.545 56.400 -0.182 0.000 0.806 207 E CB -0.146 29.513 29.700 -0.068 0.000 0.750 207 E HN 1.011 nan 8.360 nan 0.000 0.458 208 D N -1.016 119.091 120.400 -0.489 0.000 2.363 208 D HA 0.015 4.655 4.640 0.000 0.000 0.226 208 D C 1.176 177.491 176.300 0.024 0.000 1.020 208 D CA 0.763 54.614 54.000 -0.248 0.000 0.892 208 D CB 0.243 40.751 40.800 -0.486 0.000 0.900 208 D HN 0.214 nan 8.370 nan 0.000 0.531 209 G N -0.556 108.160 108.800 -0.141 0.000 2.175 209 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 209 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 209 G C -0.157 174.371 174.900 -0.620 0.000 0.982 209 G CA 0.054 44.967 45.100 -0.311 0.000 0.641 209 G HN 0.574 nan 8.290 nan 0.000 0.527 210 H N -0.874 118.129 119.070 -0.113 0.000 2.877 210 H HA 0.425 4.981 4.556 0.000 0.000 0.347 210 H C 1.011 176.243 175.328 -0.160 0.000 1.042 210 H CA -0.464 55.514 56.048 -0.116 0.000 1.276 210 H CB 1.703 31.417 29.762 -0.080 0.000 1.681 210 H HN 0.045 nan 8.280 nan 0.000 0.521 211 L N 0.765 121.946 121.223 -0.071 0.000 2.084 211 L HA -0.034 4.307 4.340 0.000 0.000 0.202 211 L C 1.553 178.344 176.870 -0.131 0.000 1.074 211 L CA 1.028 55.785 54.840 -0.138 0.000 0.757 211 L CB 0.033 42.013 42.059 -0.131 0.000 0.918 211 L HN 0.363 nan 8.230 nan 0.000 0.444 212 S N -1.288 114.272 115.700 -0.233 0.000 2.638 212 S HA 0.221 4.691 4.470 0.000 0.000 0.256 212 S C 0.224 174.385 174.600 -0.731 0.000 1.089 212 S CA -0.093 57.689 58.200 -0.697 0.000 1.020 212 S CB 0.605 63.579 63.200 -0.376 0.000 1.252 212 S HN 0.341 nan 8.310 nan 0.000 0.542 213 T N 0.609 114.778 114.554 -0.641 0.000 2.903 213 T HA 0.606 4.956 4.350 0.000 0.000 0.314 213 T C 0.031 174.616 174.700 -0.192 0.000 1.078 213 T CA -0.250 61.702 62.100 -0.246 0.000 1.114 213 T CB 0.371 69.252 68.868 0.020 0.000 0.987 213 T HN 0.804 nan 8.240 nan 0.000 0.548 214 A N 3.304 125.854 122.820 -0.449 0.000 2.299 214 A HA 0.798 5.118 4.320 0.000 0.000 0.332 214 A C -2.591 174.409 177.584 -0.972 0.000 1.131 214 A CA -2.474 49.040 52.037 -0.872 0.000 0.844 214 A CB 0.237 18.530 19.000 -1.178 0.000 1.251 214 A HN 0.684 nan 8.150 nan 0.000 0.486 215 P HA 0.055 nan 4.420 nan 0.000 0.267 215 P C 1.284 178.354 177.300 -0.382 0.000 1.201 215 P CA 0.304 63.042 63.100 -0.603 0.000 0.775 215 P CB 0.351 31.846 31.700 -0.342 0.000 0.854 216 V N 0.233 119.985 119.914 -0.269 0.000 2.515 216 V HA -0.094 4.026 4.120 0.000 0.000 0.250 216 V C 0.652 176.618 176.094 -0.215 0.000 1.058 216 V CA 1.425 63.619 62.300 -0.177 0.000 1.064 216 V CB -1.009 30.734 31.823 -0.134 0.000 0.675 216 V HN 0.335 nan 8.190 nan 0.000 0.461 217 K N 2.724 122.875 120.400 -0.414 0.000 2.300 217 K HA 0.534 4.854 4.320 0.000 0.000 0.264 217 K C -0.407 175.946 176.600 -0.412 0.000 1.083 217 K CA 0.371 56.194 56.287 -0.774 0.000 0.958 217 K CB 1.042 32.811 32.500 -1.219 0.000 1.318 217 K HN 0.729 nan 8.250 nan 0.000 0.448 218 S N 1.017 116.684 115.700 -0.056 0.000 2.579 218 S HA 0.494 4.965 4.470 0.000 0.000 0.272 218 S C -0.206 174.515 174.600 0.202 0.000 1.141 218 S CA -0.722 57.416 58.200 -0.102 0.000 0.843 218 S CB 1.019 63.964 63.200 -0.425 0.000 1.122 218 S HN 0.684 nan 8.310 nan 0.000 0.468 219 Y N 0.190 120.609 120.300 0.199 0.000 2.801 219 Y HA -0.327 4.223 4.550 0.000 0.000 0.472 219 Y C 0.494 176.478 175.900 0.139 0.000 1.151 219 Y CA 1.851 60.025 58.100 0.124 0.000 2.731 219 Y CB -1.530 36.953 38.460 0.039 0.000 1.146 219 Y HN 1.278 nan 8.280 nan 0.000 0.611 220 R N -0.598 120.049 120.500 0.245 0.000 3.112 220 R HA 0.514 4.854 4.340 0.000 0.000 0.271 220 R C -3.725 172.143 176.300 -0.719 0.000 1.008 220 R CA -1.528 54.413 56.100 -0.265 0.000 0.903 220 R CB 1.689 31.895 30.300 -0.157 0.000 1.267 220 R HN 0.118 nan 8.270 nan 0.000 0.514 221 P HA 0.135 nan 4.420 nan 0.000 0.278 221 P C -0.886 176.129 177.300 -0.475 0.000 1.258 221 P CA -0.516 61.916 63.100 -1.115 0.000 0.811 221 P CB 0.655 31.564 31.700 -1.319 0.000 1.063 222 N N -0.351 118.169 118.700 -0.300 0.000 2.285 222 N HA 0.041 4.782 4.740 0.000 0.000 0.262 222 N C 1.494 176.883 175.510 -0.201 0.000 1.299 222 N CA 0.189 53.141 53.050 -0.163 0.000 0.930 222 N CB -1.159 37.268 38.487 -0.100 0.000 1.157 222 N HN 0.459 nan 8.380 nan 0.000 0.532 223 G N -2.130 106.546 108.800 -0.206 0.000 2.535 223 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 223 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 223 G C 0.772 175.495 174.900 -0.295 0.000 1.122 223 G CA 0.597 45.542 45.100 -0.259 0.000 0.769 223 G HN 0.807 nan 8.290 nan 0.000 0.549 224 H N -1.221 117.731 119.070 -0.196 0.000 2.586 224 H HA 0.331 4.887 4.556 0.000 0.000 0.273 224 H C 1.891 177.120 175.328 -0.165 0.000 0.997 224 H CA -0.021 55.908 56.048 -0.198 0.000 1.177 224 H CB 0.683 30.287 29.762 -0.263 0.000 1.471 224 H HN 0.344 nan 8.280 nan 0.000 0.538 225 G N 0.982 109.730 108.800 -0.087 0.000 2.137 225 G HA2 -0.265 3.696 3.960 0.000 0.000 0.237 225 G HA3 -0.265 3.696 3.960 0.000 0.000 0.237 225 G C -0.341 174.497 174.900 -0.104 0.000 1.002 225 G CA -0.179 44.848 45.100 -0.121 0.000 0.702 225 G HN 0.104 nan 8.290 nan 0.000 0.515 226 L N -0.337 120.812 121.223 -0.122 0.000 2.312 226 L HA 0.731 5.071 4.340 0.000 0.000 0.281 226 L C 0.117 176.930 176.870 -0.094 0.000 1.070 226 L CA -0.725 54.092 54.840 -0.038 0.000 0.805 226 L CB 0.659 42.675 42.059 -0.073 0.000 1.174 226 L HN 0.190 nan 8.230 nan 0.000 0.434 227 W N 3.539 124.842 121.300 0.006 0.000 2.433 227 W HA 0.432 5.092 4.660 0.000 0.000 0.315 227 W C 0.431 176.981 176.519 0.052 0.000 1.087 227 W CA -0.607 56.759 57.345 0.035 0.000 1.205 227 W CB 0.624 30.099 29.460 0.025 0.000 1.288 227 W HN 0.516 nan 8.180 nan 0.000 0.504 228 N N 0.735 119.607 118.700 0.286 0.000 2.758 228 N HA -0.215 4.526 4.740 0.000 0.000 0.248 228 N C 1.096 176.730 175.510 0.206 0.000 1.076 228 N CA 1.439 54.635 53.050 0.243 0.000 0.696 228 N CB -1.423 37.211 38.487 0.245 0.000 0.979 228 N HN 0.690 nan 8.380 nan 0.000 0.550 229 T N -3.278 111.369 114.554 0.155 0.000 2.867 229 T HA 0.135 4.485 4.350 0.000 0.000 0.268 229 T C 0.953 175.836 174.700 0.304 0.000 1.057 229 T CA 1.016 63.205 62.100 0.149 0.000 1.136 229 T CB 0.171 68.901 68.868 -0.229 0.000 0.874 229 T HN 0.491 nan 8.240 nan 0.000 0.466 230 A N 0.983 123.949 122.820 0.245 0.000 2.274 230 A HA 0.701 5.021 4.320 0.000 0.000 0.309 230 A C 1.062 178.755 177.584 0.181 0.000 1.226 230 A CA -0.075 52.110 52.037 0.246 0.000 0.853 230 A CB -0.353 18.822 19.000 0.292 0.000 1.146 230 A HN 1.385 nan 8.150 nan 0.000 0.518 231 G N 2.621 111.475 108.800 0.091 0.000 2.698 231 G HA2 0.013 3.973 3.960 0.000 0.000 0.233 231 G HA3 0.013 3.973 3.960 0.000 0.000 0.233 231 G C 0.481 175.421 174.900 0.068 0.000 1.352 231 G CA 0.753 45.874 45.100 0.036 0.000 0.879 231 G HN 2.120 nan 8.290 nan 0.000 0.567 232 N N -2.969 115.799 118.700 0.113 0.000 3.921 232 N HA -0.259 4.481 4.740 0.000 0.000 0.220 232 N C 0.558 176.208 175.510 0.233 0.000 0.235 232 N CA 4.337 57.491 53.050 0.173 0.000 2.805 232 N CB -1.281 37.276 38.487 0.116 0.000 1.351 232 N HN 2.436 nan 8.380 nan 0.000 0.341 233 V N -3.812 116.195 119.914 0.155 0.000 2.876 233 V HA 0.745 4.866 4.120 0.000 0.000 0.312 233 V C -0.143 176.006 176.094 0.091 0.000 1.085 233 V CA -1.017 61.386 62.300 0.172 0.000 0.945 233 V CB 1.359 33.310 31.823 0.213 0.000 1.017 233 V HN 0.417 nan 8.190 nan 0.000 0.428 234 W N 0.987 122.310 121.300 0.039 0.000 2.148 234 W HA 0.442 5.102 4.660 0.000 0.000 0.347 234 W C 0.533 177.022 176.519 -0.050 0.000 1.288 234 W CA 0.492 57.801 57.345 -0.060 0.000 1.252 234 W CB 0.353 29.697 29.460 -0.193 0.000 1.156 234 W HN 0.653 nan 8.180 nan 0.000 0.580 235 E N 1.659 121.981 120.200 0.203 0.000 2.244 235 E HA 0.132 4.482 4.350 0.000 0.000 0.260 235 E C -1.325 175.350 176.600 0.125 0.000 0.884 235 E CA -0.876 55.652 56.400 0.212 0.000 0.777 235 E CB 0.827 30.757 29.700 0.383 0.000 1.197 235 E HN 0.307 nan 8.360 nan 0.000 0.416 236 W N 2.507 123.942 121.300 0.225 0.000 2.223 236 W HA 0.076 4.736 4.660 0.000 0.000 0.334 236 W C 0.119 176.747 176.519 0.180 0.000 1.334 236 W CA -0.342 57.118 57.345 0.191 0.000 1.246 236 W CB 0.465 30.033 29.460 0.181 0.000 1.184 236 W HN 0.373 nan 8.180 nan 0.000 0.563 237 C N 1.419 120.994 119.300 0.458 0.000 2.630 237 C HA 0.236 4.696 4.460 0.000 0.000 0.346 237 C C 1.822 177.087 174.990 0.457 0.000 1.245 237 C CA -0.305 58.923 59.018 0.349 0.000 1.804 237 C CB 1.615 29.478 27.740 0.205 0.000 2.279 237 C HN 0.797 nan 8.230 nan 0.000 0.498 238 S N -0.014 115.890 115.700 0.340 0.000 2.423 238 S HA -0.079 4.391 4.470 0.000 0.000 0.231 238 S C 0.020 174.729 174.600 0.181 0.000 1.014 238 S CA 0.803 59.233 58.200 0.382 0.000 0.965 238 S CB -0.672 62.667 63.200 0.232 0.000 0.785 238 S HN 0.840 nan 8.310 nan 0.000 0.495 239 D N 1.381 121.841 120.400 0.100 0.000 2.414 239 D HA 0.251 4.891 4.640 0.000 0.000 0.242 239 D C -0.524 175.712 176.300 -0.105 0.000 1.129 239 D CA -0.021 53.975 54.000 -0.006 0.000 0.885 239 D CB 0.175 41.002 40.800 0.045 0.000 1.198 239 D HN 0.460 nan 8.370 nan 0.000 0.437 240 W N 1.643 122.881 121.300 -0.104 0.000 2.181 240 W HA 0.160 4.820 4.660 0.000 0.000 0.335 240 W C 0.437 176.916 176.519 -0.067 0.000 1.310 240 W CA -0.858 56.411 57.345 -0.126 0.000 1.226 240 W CB 0.329 29.696 29.460 -0.154 0.000 1.155 240 W HN 0.269 nan 8.180 nan 0.000 0.565 241 F N 3.905 123.958 119.950 0.171 0.000 2.396 241 F HA 0.433 4.960 4.527 0.000 0.000 0.343 241 F C 0.150 175.965 175.800 0.025 0.000 1.104 241 F CA -0.055 57.980 58.000 0.057 0.000 1.161 241 F CB 0.895 39.912 39.000 0.029 0.000 1.146 241 F HN 0.077 nan 8.300 nan 0.000 0.522 242 S N 6.759 121.904 115.700 -0.925 0.000 2.575 242 S HA 0.453 4.923 4.470 0.000 0.000 0.278 242 S C -2.186 171.768 174.600 -1.077 0.000 1.139 242 S CA -1.346 56.379 58.200 -0.790 0.000 0.954 242 S CB 1.845 64.871 63.200 -0.289 0.000 1.054 242 S HN 0.517 nan 8.310 nan 0.000 0.483 243 P HA 0.078 nan 4.420 nan 0.000 0.242 243 P C 0.866 178.014 177.300 -0.253 0.000 1.197 243 P CA 0.648 63.490 63.100 -0.429 0.000 0.765 243 P CB -0.250 31.390 31.700 -0.100 0.000 0.936 244 T N -6.840 107.595 114.554 -0.200 0.000 3.040 244 T HA 0.050 4.400 4.350 0.000 0.000 0.266 244 T C 1.509 176.177 174.700 -0.054 0.000 1.005 244 T CA -0.265 61.772 62.100 -0.104 0.000 0.906 244 T CB -0.882 67.944 68.868 -0.069 0.000 1.082 244 T HN -0.163 nan 8.240 nan 0.000 0.531 245 Y N 1.415 121.610 120.300 -0.174 0.000 2.274 245 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 245 Y C 1.753 177.656 175.900 0.005 0.000 1.145 245 Y CA 0.796 58.852 58.100 -0.073 0.000 1.203 245 Y CB -0.455 37.973 38.460 -0.053 0.000 0.984 245 Y HN 0.199 nan 8.280 nan 0.000 0.533 246 Y N -0.527 119.588 120.300 -0.308 0.000 2.256 246 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 246 Y C 2.594 178.124 175.900 -0.617 0.000 1.155 246 Y CA 0.710 58.442 58.100 -0.614 0.000 1.203 246 Y CB -1.279 36.969 38.460 -0.354 0.000 0.980 246 Y HN 0.236 nan 8.280 nan 0.000 0.530 247 A N 0.034 122.741 122.820 -0.189 0.000 2.119 247 A HA -0.073 4.247 4.320 0.000 0.000 0.216 247 A C 1.661 179.126 177.584 -0.198 0.000 1.152 247 A CA 1.258 53.194 52.037 -0.167 0.000 0.708 247 A CB -0.433 18.512 19.000 -0.091 0.000 0.805 247 A HN 0.590 nan 8.150 nan 0.000 0.460 248 E N -0.848 119.192 120.200 -0.266 0.000 2.630 248 E HA 0.241 4.591 4.350 0.000 0.000 0.218 248 E C 0.237 176.618 176.600 -0.365 0.000 0.977 248 E CA -0.019 56.242 56.400 -0.231 0.000 1.038 248 E CB -0.078 29.550 29.700 -0.120 0.000 1.051 248 E HN 0.191 nan 8.360 nan 0.000 0.487 249 S N 3.050 118.388 115.700 -0.603 0.000 2.549 249 S HA 0.178 4.649 4.470 0.000 0.000 0.283 249 S C -1.654 172.790 174.600 -0.260 0.000 1.320 249 S CA -1.257 56.536 58.200 -0.678 0.000 1.058 249 S CB 0.430 63.187 63.200 -0.739 0.000 0.882 249 S HN 0.152 nan 8.310 nan 0.000 0.498 250 P HA 0.131 nan 4.420 nan 0.000 0.272 250 P C 0.936 178.227 177.300 -0.015 0.000 1.240 250 P CA -0.267 62.815 63.100 -0.029 0.000 0.791 250 P CB 0.318 32.042 31.700 0.040 0.000 0.978 251 T N -2.286 112.263 114.554 -0.008 0.000 2.894 251 T HA 0.034 4.384 4.350 0.000 0.000 0.258 251 T C 0.841 175.543 174.700 0.002 0.000 1.043 251 T CA 0.450 62.541 62.100 -0.014 0.000 1.141 251 T CB -0.567 68.286 68.868 -0.025 0.000 0.873 251 T HN 0.138 nan 8.240 nan 0.000 0.449 252 V N 3.227 123.155 119.914 0.023 0.000 2.461 252 V HA 0.303 4.423 4.120 0.000 0.000 0.275 252 V C 0.248 176.385 176.094 0.071 0.000 1.047 252 V CA -0.293 62.029 62.300 0.037 0.000 0.955 252 V CB 0.478 32.323 31.823 0.036 0.000 0.988 252 V HN 0.691 nan 8.190 nan 0.000 0.471 253 D N 4.317 124.753 120.400 0.061 0.000 2.755 253 D HA -0.130 4.510 4.640 0.000 0.000 0.227 253 D C -2.107 174.284 176.300 0.152 0.000 1.211 253 D CA 0.137 54.181 54.000 0.073 0.000 0.663 253 D CB -0.016 40.856 40.800 0.120 0.000 0.983 253 D HN 0.441 nan 8.370 nan 0.000 0.407 254 P HA 0.123 nan 4.420 nan 0.000 0.276 254 P C -0.065 177.338 177.300 0.170 0.000 1.230 254 P CA 0.025 63.281 63.100 0.260 0.000 0.776 254 P CB 0.712 32.596 31.700 0.307 0.000 0.888 255 H N 0.662 119.843 119.070 0.186 0.000 2.672 255 H HA 0.383 4.939 4.556 0.000 0.000 0.277 255 H C 1.182 176.502 175.328 -0.014 0.000 1.074 255 H CA 0.919 57.023 56.048 0.093 0.000 1.173 255 H CB 0.026 29.834 29.762 0.077 0.000 1.558 255 H HN 0.805 nan 8.280 nan 0.000 0.539 256 G N 1.189 109.915 108.800 -0.124 0.000 2.795 256 G HA2 -0.200 3.760 3.960 0.000 0.000 0.664 256 G HA3 -0.200 3.760 3.960 0.000 0.000 0.664 256 G C -2.430 172.164 174.900 -0.510 0.000 1.381 256 G CA -0.783 43.848 45.100 -0.782 0.000 0.853 256 G HN 0.153 nan 8.290 nan 0.000 0.545 257 P HA 0.288 nan 4.420 nan 0.000 0.272 257 P C 1.262 178.603 177.300 0.069 0.000 1.240 257 P CA 0.655 63.700 63.100 -0.092 0.000 0.791 257 P CB 0.462 32.105 31.700 -0.094 0.000 0.978 258 G N 0.414 109.251 108.800 0.063 0.000 2.421 258 G HA2 -0.022 3.938 3.960 0.000 0.000 0.217 258 G HA3 -0.022 3.938 3.960 0.000 0.000 0.217 258 G C 0.519 175.452 174.900 0.055 0.000 1.143 258 G CA 0.928 46.087 45.100 0.099 0.000 0.784 258 G HN 0.740 nan 8.290 nan 0.000 0.541 259 T N -3.406 111.036 114.554 -0.187 0.000 2.926 259 T HA 0.743 5.093 4.350 0.000 0.000 0.289 259 T C -0.211 173.869 174.700 -1.032 0.000 1.054 259 T CA -0.145 61.606 62.100 -0.581 0.000 1.015 259 T CB 2.577 71.224 68.868 -0.369 0.000 1.167 259 T HN 1.005 nan 8.240 nan 0.000 0.526 260 G N -1.328 106.531 108.800 -1.570 0.000 2.328 260 G HA2 0.605 4.566 3.960 0.000 0.000 0.295 260 G HA3 0.605 4.566 3.960 0.000 0.000 0.295 260 G C -0.030 174.105 174.900 -1.274 0.000 1.413 260 G CA -0.122 44.233 45.100 -1.243 0.000 0.817 260 G HN 1.056 nan 8.290 nan 0.000 0.546 261 A N -1.002 121.522 122.820 -0.493 0.000 2.013 261 A HA 0.842 5.162 4.320 0.000 0.000 0.204 261 A C 1.271 178.929 177.584 0.123 0.000 1.262 261 A CA 1.915 53.828 52.037 -0.208 0.000 0.800 261 A CB -0.149 18.788 19.000 -0.105 0.000 0.909 261 A HN 2.254 nan 8.150 nan 0.000 0.472 262 A N 0.127 123.101 122.820 0.256 0.000 2.374 262 A HA 0.723 5.043 4.320 0.000 0.000 0.317 262 A C -0.448 177.349 177.584 0.356 0.000 1.094 262 A CA -0.773 51.427 52.037 0.271 0.000 0.765 262 A CB 0.954 20.021 19.000 0.111 0.000 1.268 262 A HN 0.217 nan 8.150 nan 0.000 0.438 263 R N 0.639 121.202 120.500 0.105 0.000 2.536 263 R HA 0.471 4.811 4.340 0.000 0.000 0.279 263 R C -0.546 175.856 176.300 0.170 0.000 1.001 263 R CA -0.660 55.399 56.100 -0.068 0.000 1.027 263 R CB 1.408 31.303 30.300 -0.674 0.000 1.096 263 R HN 0.482 nan 8.270 nan 0.000 0.502 264 V N 4.289 124.304 119.914 0.169 0.000 2.637 264 V HA 0.095 4.215 4.120 0.000 0.000 0.296 264 V C 0.165 176.315 176.094 0.093 0.000 1.046 264 V CA -0.067 62.321 62.300 0.146 0.000 1.066 264 V CB 0.524 32.461 31.823 0.189 0.000 0.968 264 V HN 0.466 nan 8.190 nan 0.000 0.483 265 L N 5.119 126.274 121.223 -0.113 0.000 2.354 265 L HA 0.887 5.227 4.340 0.000 0.000 0.264 265 L C -0.336 176.507 176.870 -0.045 0.000 1.008 265 L CA -0.782 53.953 54.840 -0.176 0.000 0.819 265 L CB 1.716 43.465 42.059 -0.516 0.000 1.339 265 L HN 0.356 nan 8.230 nan 0.000 0.420 266 R N 0.386 120.811 120.500 -0.125 0.000 2.808 266 R HA 0.760 5.100 4.340 0.000 0.000 0.272 266 R C 0.371 176.438 176.300 -0.388 0.000 0.995 266 R CA -0.388 55.447 56.100 -0.441 0.000 0.917 266 R CB 1.655 31.015 30.300 -1.566 0.000 1.217 266 R HN 0.966 nan 8.270 nan 0.000 0.471 267 G N -0.260 108.310 108.800 -0.383 0.000 2.313 267 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 267 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 267 G C 0.489 175.099 174.900 -0.483 0.000 1.023 267 G CA 0.091 45.116 45.100 -0.125 0.000 0.626 267 G HN 1.344 nan 8.290 nan 0.000 0.503 268 G N -0.910 107.011 108.800 -1.465 0.000 2.855 268 G HA2 0.396 4.357 3.960 0.000 0.000 0.352 268 G HA3 0.396 4.357 3.960 0.000 0.000 0.352 268 G C 0.175 174.518 174.900 -0.928 0.000 1.415 268 G CA 1.081 45.259 45.100 -1.537 0.000 0.871 268 G HN 2.490 nan 8.290 nan 0.000 0.543 269 S N -1.706 113.677 115.700 -0.529 0.000 2.806 269 S HA 0.697 5.167 4.470 0.000 0.000 0.306 269 S C 0.864 175.441 174.600 -0.039 0.000 1.167 269 S CA 0.331 58.404 58.200 -0.212 0.000 0.847 269 S CB 1.004 64.124 63.200 -0.134 0.000 1.216 269 S HN 2.124 nan 8.310 nan 0.000 0.532 270 Y N -0.195 120.142 120.300 0.062 0.000 2.639 270 Y HA 0.369 4.920 4.550 0.000 0.000 0.297 270 Y C 1.117 177.116 175.900 0.165 0.000 1.151 270 Y CA 0.524 58.668 58.100 0.073 0.000 1.335 270 Y CB -0.686 37.811 38.460 0.062 0.000 0.994 270 Y HN 0.417 nan 8.280 nan 0.000 0.548 271 L N -0.345 120.766 121.223 -0.186 0.000 2.607 271 L HA 0.192 4.532 4.340 0.000 0.000 0.228 271 L C 0.580 177.464 176.870 0.024 0.000 1.123 271 L CA -0.417 54.401 54.840 -0.036 0.000 0.890 271 L CB 0.144 42.027 42.059 -0.294 0.000 1.103 271 L HN 0.290 nan 8.230 nan 0.000 0.468 272 c N 0.842 119.477 118.600 0.058 0.000 2.499 272 c HA 0.387 4.958 4.570 0.000 0.000 0.386 272 c C 0.108 174.289 174.090 0.151 0.000 1.293 272 c CA -0.092 56.240 56.329 0.006 0.000 1.884 272 c CB -0.983 41.598 42.510 0.118 0.000 2.509 272 c HN 0.466 nan 8.230 nan 0.000 0.566 273 H N 3.094 122.086 119.070 -0.129 0.000 2.996 273 H HA 0.317 4.873 4.556 0.000 0.000 0.368 273 H C 0.824 176.147 175.328 -0.007 0.000 1.185 273 H CA -0.431 55.635 56.048 0.030 0.000 1.160 273 H CB 1.292 31.038 29.762 -0.026 0.000 1.820 273 H HN 0.662 nan 8.280 nan 0.000 0.547 274 D N 1.944 122.063 120.400 -0.467 0.000 2.149 274 D HA -0.265 4.375 4.640 0.000 0.000 0.194 274 D C 1.947 178.192 176.300 -0.091 0.000 1.001 274 D CA 1.913 55.787 54.000 -0.210 0.000 0.849 274 D CB -0.594 40.106 40.800 -0.167 0.000 0.939 274 D HN 0.568 nan 8.370 nan 0.000 0.449 275 S N 0.197 115.904 115.700 0.011 0.000 2.441 275 S HA -0.251 4.219 4.470 0.000 0.000 0.242 275 S C 1.625 176.336 174.600 0.185 0.000 1.018 275 S CA 1.537 59.842 58.200 0.175 0.000 0.988 275 S CB -0.627 62.772 63.200 0.331 0.000 0.778 275 S HN 0.658 nan 8.310 nan 0.000 0.498 276 Y N -2.310 117.945 120.300 -0.075 0.000 2.861 276 Y HA 0.633 5.183 4.550 0.001 0.000 0.284 276 Y C 0.066 175.957 175.900 -0.015 0.000 1.006 276 Y CA -1.305 56.754 58.100 -0.069 0.000 1.245 276 Y CB -0.059 38.305 38.460 -0.160 0.000 1.415 276 Y HN 0.406 nan 8.280 nan 0.000 0.586 277 c N 2.583 120.857 118.600 -0.544 0.000 3.090 277 c HA 0.680 5.250 4.570 0.000 0.000 0.305 277 c C -0.893 173.011 174.090 -0.310 0.000 1.292 277 c CA 0.065 56.056 56.329 -0.562 0.000 1.482 277 c CB 1.570 43.526 42.510 -0.922 0.000 1.897 277 c HN 0.688 nan 8.230 nan 0.000 0.469 278 N N 1.130 119.589 118.700 -0.401 0.000 2.330 278 N HA 0.120 4.860 4.740 0.000 0.000 0.249 278 N C 0.262 175.281 175.510 -0.817 0.000 1.413 278 N CA -0.416 52.231 53.050 -0.673 0.000 0.817 278 N CB -0.198 38.044 38.487 -0.407 0.000 1.362 278 N HN 0.535 nan 8.380 nan 0.000 0.499 279 R N 0.344 120.482 120.500 -0.603 0.000 2.323 279 R HA 0.063 4.404 4.340 0.000 0.000 0.198 279 R C 0.286 176.370 176.300 -0.360 0.000 0.988 279 R CA 0.440 56.325 56.100 -0.358 0.000 1.041 279 R CB -0.442 29.796 30.300 -0.104 0.000 0.926 279 R HN 0.578 nan 8.270 nan 0.000 0.476 280 Y N -0.370 119.868 120.300 -0.104 0.000 2.546 280 Y HA 0.245 4.795 4.550 0.000 0.000 0.287 280 Y C 0.495 176.454 175.900 0.098 0.000 1.158 280 Y CA -0.788 57.298 58.100 -0.024 0.000 1.307 280 Y CB -0.465 38.013 38.460 0.031 0.000 1.036 280 Y HN -0.263 nan 8.280 nan 0.000 0.532 281 R N 1.304 121.788 120.500 -0.026 0.000 2.640 281 R HA 0.069 4.409 4.340 0.000 0.000 0.270 281 R C 1.414 177.710 176.300 -0.008 0.000 1.024 281 R CA 0.488 56.540 56.100 -0.081 0.000 1.085 281 R CB 0.968 31.104 30.300 -0.273 0.000 0.963 281 R HN 0.298 nan 8.270 nan 0.000 0.426 282 V N 0.240 120.139 119.914 -0.024 0.000 2.594 282 V HA -0.192 3.928 4.120 0.000 0.000 0.253 282 V C 1.731 177.947 176.094 0.205 0.000 1.069 282 V CA 1.973 64.341 62.300 0.114 0.000 1.082 282 V CB -0.790 31.057 31.823 0.040 0.000 0.680 282 V HN 0.866 nan 8.190 nan 0.000 0.469 283 A N 0.169 123.061 122.820 0.120 0.000 2.195 283 A HA 0.669 4.989 4.320 0.000 0.000 0.210 283 A C 1.495 179.166 177.584 0.145 0.000 1.165 283 A CA 0.511 52.654 52.037 0.177 0.000 0.806 283 A CB -0.491 18.601 19.000 0.153 0.000 0.847 283 A HN 0.840 nan 8.150 nan 0.000 0.482 284 A N 1.235 124.089 122.820 0.056 0.000 2.511 284 A HA 0.492 4.812 4.320 0.000 0.000 0.242 284 A C 0.594 178.221 177.584 0.072 0.000 1.069 284 A CA -0.050 51.992 52.037 0.007 0.000 0.763 284 A CB -0.046 18.902 19.000 -0.086 0.000 1.001 284 A HN 0.711 nan 8.150 nan 0.000 0.498 285 R N 1.068 121.613 120.500 0.076 0.000 2.771 285 R HA 0.834 5.175 4.340 0.000 0.000 0.274 285 R C -0.620 175.687 176.300 0.012 0.000 0.987 285 R CA -0.416 55.743 56.100 0.098 0.000 0.908 285 R CB 1.663 32.060 30.300 0.163 0.000 1.213 285 R HN 0.624 nan 8.270 nan 0.000 0.468 286 S N 0.076 115.710 115.700 -0.110 0.000 2.880 286 S HA 0.774 5.244 4.470 0.000 0.000 0.308 286 S C -1.561 172.698 174.600 -0.570 0.000 1.195 286 S CA -0.051 57.896 58.200 -0.421 0.000 0.866 286 S CB 1.662 64.549 63.200 -0.523 0.000 1.254 286 S HN 0.977 nan 8.310 nan 0.000 0.571 287 S N 1.263 116.564 115.700 -0.665 0.000 2.587 287 S HA 0.732 5.203 4.470 0.000 0.000 0.269 287 S C -1.631 172.735 174.600 -0.390 0.000 1.154 287 S CA -0.811 57.101 58.200 -0.481 0.000 0.824 287 S CB 1.579 64.471 63.200 -0.513 0.000 1.118 287 S HN 0.712 nan 8.310 nan 0.000 0.462 288 N N 0.330 118.925 118.700 -0.176 0.000 2.591 288 N HA 0.524 5.264 4.740 0.000 0.000 0.263 288 N C -1.211 174.395 175.510 0.160 0.000 1.308 288 N CA -0.118 52.893 53.050 -0.066 0.000 0.837 288 N CB 2.239 40.627 38.487 -0.165 0.000 1.548 288 N HN 1.008 nan 8.380 nan 0.000 0.493 289 T N 0.320 114.929 114.554 0.093 0.000 2.934 289 T HA 0.126 4.476 4.350 0.000 0.000 0.306 289 T C -1.562 173.209 174.700 0.118 0.000 1.042 289 T CA -0.681 61.473 62.100 0.091 0.000 1.145 289 T CB 0.571 69.454 68.868 0.025 0.000 0.982 289 T HN 0.363 nan 8.240 nan 0.000 0.544 290 P HA -0.134 nan 4.420 nan 0.000 0.218 290 P C 0.902 178.149 177.300 -0.089 0.000 1.146 290 P CA 1.294 64.278 63.100 -0.194 0.000 0.813 290 P CB -0.004 31.536 31.700 -0.267 0.000 0.778 291 D N -1.691 118.709 120.400 -0.000 0.000 2.339 291 D HA 0.024 4.665 4.640 0.000 0.000 0.217 291 D C 0.330 176.653 176.300 0.038 0.000 1.050 291 D CA -0.032 53.979 54.000 0.018 0.000 0.856 291 D CB -0.571 40.233 40.800 0.007 0.000 0.922 291 D HN -0.044 nan 8.370 nan 0.000 0.518 292 S N -0.145 115.612 115.700 0.096 0.000 2.603 292 S HA 0.530 5.000 4.470 0.000 0.000 0.268 292 S C 0.202 174.934 174.600 0.220 0.000 1.317 292 S CA -0.416 57.840 58.200 0.093 0.000 1.012 292 S CB 0.984 64.224 63.200 0.067 0.000 0.926 292 S HN 0.504 nan 8.310 nan 0.000 0.539 293 S N 0.108 115.891 115.700 0.139 0.000 2.565 293 S HA 0.837 5.307 4.470 0.000 0.000 0.269 293 S C -0.963 173.709 174.600 0.119 0.000 1.153 293 S CA -0.749 57.579 58.200 0.213 0.000 0.835 293 S CB 1.607 64.988 63.200 0.302 0.000 1.122 293 S HN 1.063 nan 8.310 nan 0.000 0.462 294 S N -0.277 115.476 115.700 0.089 0.000 2.587 294 S HA 0.678 5.148 4.470 0.000 0.000 0.269 294 S C 0.589 175.056 174.600 -0.222 0.000 1.154 294 S CA -0.484 57.688 58.200 -0.047 0.000 0.824 294 S CB 0.657 63.621 63.200 -0.393 0.000 1.118 294 S HN 1.739 nan 8.310 nan 0.000 0.462 295 G N 0.289 109.026 108.800 -0.104 0.000 2.882 295 G HA2 0.077 4.037 3.960 0.000 0.000 0.206 295 G HA3 0.077 4.037 3.960 0.000 0.000 0.206 295 G C 0.493 175.564 174.900 0.285 0.000 1.155 295 G CA 0.419 45.447 45.100 -0.120 0.000 0.800 295 G HN 1.016 nan 8.290 nan 0.000 0.524 296 N N -1.618 117.272 118.700 0.317 0.000 2.365 296 N HA 0.353 5.093 4.740 0.000 0.000 0.257 296 N C -0.525 175.177 175.510 0.320 0.000 1.287 296 N CA -0.601 52.673 53.050 0.374 0.000 0.882 296 N CB 0.594 39.245 38.487 0.273 0.000 1.250 296 N HN 0.089 nan 8.380 nan 0.000 0.507 297 L N 0.367 121.713 121.223 0.204 0.000 2.482 297 L HA 0.818 5.159 4.340 0.000 0.000 0.269 297 L C -0.370 176.614 176.870 0.191 0.000 0.967 297 L CA -0.338 54.593 54.840 0.152 0.000 0.851 297 L CB 1.473 43.511 42.059 -0.035 0.000 1.242 297 L HN 0.176 nan 8.230 nan 0.000 0.404 298 G N 2.970 111.912 108.800 0.238 0.000 3.259 298 G HA2 0.780 4.740 3.960 0.000 0.000 0.178 298 G HA3 0.780 4.740 3.960 0.000 0.000 0.178 298 G C -1.244 173.979 174.900 0.538 0.000 1.129 298 G CA 0.017 45.324 45.100 0.346 0.000 0.816 298 G HN 0.883 nan 8.290 nan 0.000 0.634 299 F N -1.455 118.600 119.950 0.175 0.000 2.799 299 F HA 0.770 5.297 4.527 0.000 0.000 0.316 299 F C -0.955 174.954 175.800 0.181 0.000 1.155 299 F CA -1.511 56.625 58.000 0.226 0.000 0.916 299 F CB 1.036 40.193 39.000 0.262 0.000 1.294 299 F HN 0.803 nan 8.300 nan 0.000 0.447 300 R N 1.105 121.770 120.500 0.274 0.000 2.854 300 R HA 0.920 5.260 4.340 0.000 0.000 0.271 300 R C -1.671 174.820 176.300 0.318 0.000 0.994 300 R CA -0.654 55.534 56.100 0.147 0.000 0.945 300 R CB 1.547 31.959 30.300 0.186 0.000 1.194 300 R HN 0.869 nan 8.270 nan 0.000 0.476 301 C N 0.644 120.093 119.300 0.249 0.000 2.354 301 C HA 0.976 5.436 4.460 0.000 0.000 0.381 301 C C 0.310 175.446 174.990 0.243 0.000 1.240 301 C CA 0.110 59.300 59.018 0.287 0.000 2.089 301 C CB 1.332 29.247 27.740 0.292 0.000 2.234 301 C HN 0.977 nan 8.230 nan 0.000 0.544 302 A N 1.339 124.295 122.820 0.226 0.000 2.533 302 A HA 0.923 5.243 4.320 0.000 0.000 0.293 302 A C -1.354 176.354 177.584 0.206 0.000 1.228 302 A CA -0.355 51.833 52.037 0.251 0.000 0.689 302 A CB 1.345 20.514 19.000 0.282 0.000 1.303 302 A HN 0.809 nan 8.150 nan 0.000 0.444 303 N N -0.253 118.604 118.700 0.262 0.000 2.745 303 N HA 0.285 5.025 4.740 0.000 0.000 0.256 303 N C -2.127 173.562 175.510 0.299 0.000 1.268 303 N CA -0.472 52.702 53.050 0.207 0.000 0.887 303 N CB 1.662 40.210 38.487 0.102 0.000 1.575 303 N HN 0.637 nan 8.380 nan 0.000 0.496 304 D N 0.670 121.201 120.400 0.218 0.000 2.400 304 D HA 0.368 5.008 4.640 0.000 0.000 0.238 304 D C 0.328 176.813 176.300 0.309 0.000 1.157 304 D CA 0.186 54.322 54.000 0.227 0.000 0.889 304 D CB 0.669 41.554 40.800 0.142 0.000 1.199 304 D HN 0.538 nan 8.370 nan 0.000 0.436 305 A N 0.000 122.981 122.820 0.268 0.000 2.254 305 A HA 0.000 4.320 4.320 0.000 0.000 0.244 305 A CA 0.000 52.199 52.037 0.271 0.000 0.836 305 A CB 0.000 19.050 19.000 0.084 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486