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 1p9o_1_A DATA FIRST_RESID 18 DATA SEQUENCE RWAEVMARFA ARLGAQGRRV VLVTSGGTKV PLEARPVRFL DNFSSGRRGA DATA SEQUENCE TSAEAFLAAG YGVLFLYRAR SAFPYAHRFP PQTWLSALRP SGPXLSGLLS DATA SEQUENCE LEAEENALPG FAEALRSYQE AAAAGTFLVV EFTTLADYLH LLQAAAQALN DATA SEQUENCE PLGPSAMFYL AAAVSDFYVP XXXXXXXXXX XXXXPLQITM KMVPKLLSPL DATA SEQUENCE VKDWAPKAFI ISFKLETDPA IVINRARKAL EIYQHQVVVA NIXXXXXXFV DATA SEQUENCE LIVTKDSETK LLLSEEEIEK GVEIEEKIVD NLQSRHTAFI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.273 176.300 -0.045 0.000 0.893 18 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 18 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 19 W N 1.347 122.647 121.300 0.001 0.000 2.363 19 W HA 0.090 4.755 4.660 0.008 0.000 0.296 19 W C 2.675 179.164 176.519 -0.049 0.000 1.212 19 W CA 1.976 59.304 57.345 -0.028 0.000 1.260 19 W CB 0.139 29.574 29.460 -0.041 0.000 1.131 19 W HN 0.591 nan 8.180 nan 0.000 0.530 20 A N 0.092 123.018 122.820 0.177 0.000 1.892 20 A HA -0.291 4.034 4.320 0.008 0.000 0.218 20 A C 1.976 179.604 177.584 0.073 0.000 1.188 20 A CA 2.026 54.102 52.037 0.066 0.000 0.631 20 A CB -0.895 18.115 19.000 0.017 0.000 0.822 20 A HN 0.266 nan 8.150 nan 0.000 0.447 21 E N 0.101 120.338 120.200 0.061 0.000 2.051 21 E HA -0.124 4.231 4.350 0.008 0.000 0.192 21 E C 2.140 178.784 176.600 0.073 0.000 0.991 21 E CA 1.620 58.049 56.400 0.048 0.000 0.799 21 E CB -0.330 29.381 29.700 0.019 0.000 0.748 21 E HN 0.313 nan 8.360 nan 0.000 0.449 22 V N 1.230 121.195 119.914 0.085 0.000 2.343 22 V HA -0.278 3.847 4.120 0.008 0.000 0.247 22 V C 2.622 178.833 176.094 0.195 0.000 1.051 22 V CA 2.003 64.374 62.300 0.119 0.000 1.036 22 V CB -0.509 31.366 31.823 0.086 0.000 0.654 22 V HN 0.289 nan 8.190 nan 0.000 0.451 23 M N -0.178 119.545 119.600 0.205 0.000 2.132 23 M HA -0.096 4.389 4.480 0.008 0.000 0.263 23 M C 2.396 178.822 176.300 0.210 0.000 1.065 23 M CA 1.971 57.387 55.300 0.193 0.000 1.122 23 M CB -0.596 32.068 32.600 0.107 0.000 1.365 23 M HN 0.376 nan 8.290 nan 0.000 0.411 24 A N 0.538 123.440 122.820 0.138 0.000 1.877 24 A HA -0.153 4.172 4.320 0.008 0.000 0.216 24 A C 2.222 179.871 177.584 0.108 0.000 1.186 24 A CA 1.579 53.679 52.037 0.106 0.000 0.620 24 A CB -0.622 18.419 19.000 0.069 0.000 0.822 24 A HN 0.399 nan 8.150 nan 0.000 0.443 25 R N -2.081 118.489 120.500 0.116 0.000 2.075 25 R HA -0.095 4.250 4.340 0.008 0.000 0.232 25 R C 2.013 178.387 176.300 0.124 0.000 1.126 25 R CA 1.486 57.644 56.100 0.097 0.000 0.963 25 R CB -0.467 29.886 30.300 0.089 0.000 0.858 25 R HN 0.609 nan 8.270 nan 0.000 0.435 26 F N 1.217 121.191 119.950 0.040 0.000 2.069 26 F HA -0.255 4.277 4.527 0.008 0.000 0.298 26 F C 2.184 178.002 175.800 0.030 0.000 1.113 26 F CA 1.788 59.812 58.000 0.041 0.000 1.214 26 F CB -0.443 38.591 39.000 0.057 0.000 0.978 26 F HN -0.014 nan 8.300 nan 0.000 0.474 27 A N 0.327 123.187 122.820 0.066 0.000 1.898 27 A HA 0.038 4.363 4.320 0.008 0.000 0.216 27 A C 2.394 179.925 177.584 -0.089 0.000 1.181 27 A CA 1.576 53.569 52.037 -0.072 0.000 0.620 27 A CB -1.590 17.454 19.000 0.075 0.000 0.819 27 A HN 0.548 nan 8.150 nan 0.000 0.442 28 A N 0.010 122.815 122.820 -0.025 0.000 1.908 28 A HA -0.200 4.125 4.320 0.008 0.000 0.218 28 A C 2.233 179.782 177.584 -0.058 0.000 1.181 28 A CA 1.902 53.924 52.037 -0.024 0.000 0.627 28 A CB -0.525 18.478 19.000 0.005 0.000 0.818 28 A HN 0.593 nan 8.150 nan 0.000 0.445 29 R N -0.210 120.241 120.500 -0.081 0.000 2.083 29 R HA -0.086 4.259 4.340 0.008 0.000 0.237 29 R C 1.880 178.100 176.300 -0.132 0.000 1.137 29 R CA 1.829 57.873 56.100 -0.094 0.000 0.951 29 R CB -0.432 29.813 30.300 -0.091 0.000 0.851 29 R HN 0.507 nan 8.270 nan 0.000 0.434 30 L N -0.306 120.787 121.223 -0.217 0.000 2.217 30 L HA 0.031 4.376 4.340 0.008 0.000 0.211 30 L C 2.568 179.354 176.870 -0.140 0.000 1.107 30 L CA 0.994 55.707 54.840 -0.212 0.000 0.783 30 L CB -0.573 41.288 42.059 -0.330 0.000 0.919 30 L HN 0.461 nan 8.230 nan 0.000 0.442 31 G N -0.003 108.728 108.800 -0.115 0.000 2.422 31 G HA2 -0.221 3.744 3.960 0.008 0.000 0.218 31 G HA3 -0.221 3.744 3.960 0.008 0.000 0.218 31 G C 1.750 176.614 174.900 -0.060 0.000 1.146 31 G CA 0.736 45.793 45.100 -0.071 0.000 0.769 31 G HN 0.443 nan 8.290 nan 0.000 0.547 32 A N 0.233 123.018 122.820 -0.058 0.000 2.067 32 A HA 0.031 4.356 4.320 0.008 0.000 0.219 32 A C 2.207 179.761 177.584 -0.049 0.000 1.158 32 A CA 1.464 53.474 52.037 -0.045 0.000 0.661 32 A CB -0.203 18.775 19.000 -0.037 0.000 0.801 32 A HN 0.485 nan 8.150 nan 0.000 0.452 33 Q N -1.478 118.284 119.800 -0.063 0.000 2.403 33 Q HA 0.270 4.615 4.340 0.008 0.000 0.203 33 Q C 1.034 176.995 176.000 -0.064 0.000 0.932 33 Q CA 0.317 56.084 55.803 -0.060 0.000 0.945 33 Q CB 0.157 28.855 28.738 -0.068 0.000 1.045 33 Q HN 0.810 nan 8.270 nan 0.000 0.511 34 G N 2.107 110.866 108.800 -0.069 0.000 2.147 34 G HA2 -0.318 3.647 3.960 0.008 0.000 0.244 34 G HA3 -0.318 3.647 3.960 0.008 0.000 0.244 34 G C -0.069 174.771 174.900 -0.099 0.000 1.005 34 G CA 0.197 45.252 45.100 -0.074 0.000 0.713 34 G HN 0.283 nan 8.290 nan 0.000 0.515 35 R N 0.147 120.581 120.500 -0.110 0.000 2.457 35 R HA 0.568 4.913 4.340 0.008 0.000 0.284 35 R C 0.777 176.974 176.300 -0.172 0.000 1.024 35 R CA -0.821 55.194 56.100 -0.142 0.000 1.025 35 R CB 0.556 30.782 30.300 -0.124 0.000 1.063 35 R HN 0.328 nan 8.270 nan 0.000 0.493 36 R N 1.420 121.752 120.500 -0.279 0.000 2.615 36 R HA 0.309 4.654 4.340 0.008 0.000 0.270 36 R C -0.691 175.505 176.300 -0.172 0.000 1.081 36 R CA -0.423 55.493 56.100 -0.307 0.000 1.154 36 R CB 1.106 30.967 30.300 -0.731 0.000 1.063 36 R HN 0.282 nan 8.270 nan 0.000 0.519 37 V N 2.175 122.085 119.914 -0.006 0.000 2.686 37 V HA 0.336 4.461 4.120 0.008 0.000 0.306 37 V C -0.898 175.240 176.094 0.074 0.000 1.065 37 V CA -0.783 61.550 62.300 0.055 0.000 0.894 37 V CB 2.054 33.875 31.823 -0.003 0.000 1.004 37 V HN 0.483 nan 8.190 nan 0.000 0.424 38 V N 6.111 126.046 119.914 0.035 0.000 2.604 38 V HA 0.698 4.823 4.120 0.008 0.000 0.305 38 V C -1.043 174.921 176.094 -0.217 0.000 1.043 38 V CA -0.754 61.426 62.300 -0.201 0.000 0.888 38 V CB 1.916 33.387 31.823 -0.588 0.000 0.995 38 V HN 0.802 nan 8.190 nan 0.000 0.429 39 L N 7.589 128.615 121.223 -0.328 0.000 2.257 39 L HA 0.652 4.997 4.340 0.008 0.000 0.290 39 L C -0.743 176.087 176.870 -0.066 0.000 1.044 39 L CA 0.306 55.021 54.840 -0.209 0.000 0.810 39 L CB 1.425 43.291 42.059 -0.322 0.000 1.193 39 L HN 0.477 nan 8.230 nan 0.000 0.425 40 V N 4.510 124.436 119.914 0.021 0.000 2.347 40 V HA 0.473 4.598 4.120 0.008 0.000 0.280 40 V C 0.375 176.508 176.094 0.065 0.000 1.021 40 V CA -0.251 62.129 62.300 0.134 0.000 0.847 40 V CB 1.488 33.454 31.823 0.238 0.000 0.990 40 V HN 0.912 nan 8.190 nan 0.000 0.444 41 T N 1.774 116.383 114.554 0.091 0.000 2.907 41 T HA 0.731 5.086 4.350 0.008 0.000 0.284 41 T C -0.221 174.468 174.700 -0.017 0.000 1.004 41 T CA -0.623 61.508 62.100 0.052 0.000 1.063 41 T CB 1.742 70.712 68.868 0.170 0.000 0.992 41 T HN 0.611 nan 8.240 nan 0.000 0.483 42 S N 0.929 116.594 115.700 -0.058 0.000 2.533 42 S HA 0.746 5.221 4.470 0.008 0.000 0.271 42 S C -0.001 174.574 174.600 -0.042 0.000 1.143 42 S CA 0.484 58.625 58.200 -0.098 0.000 0.891 42 S CB 0.781 63.860 63.200 -0.203 0.000 1.105 42 S HN 2.191 nan 8.310 nan 0.000 0.468 43 G N 1.679 110.431 108.800 -0.079 0.000 2.757 43 G HA2 0.296 4.261 3.960 0.008 0.000 0.638 43 G HA3 0.296 4.261 3.960 0.008 0.000 0.638 43 G C 0.029 174.904 174.900 -0.043 0.000 1.344 43 G CA -0.298 44.737 45.100 -0.110 0.000 0.855 43 G HN 1.381 nan 8.290 nan 0.000 0.537 44 G N -0.886 107.871 108.800 -0.072 0.000 2.471 44 G HA2 0.940 4.905 3.960 0.008 0.000 0.332 44 G HA3 0.940 4.905 3.960 0.008 0.000 0.332 44 G C 0.327 175.285 174.900 0.096 0.000 1.176 44 G CA 0.846 45.928 45.100 -0.031 0.000 0.949 44 G HN 1.842 nan 8.290 nan 0.000 0.488 45 T N -1.857 112.717 114.554 0.034 0.000 2.927 45 T HA 0.688 5.043 4.350 0.008 0.000 0.281 45 T C -0.125 174.595 174.700 0.034 0.000 0.998 45 T CA -0.763 61.387 62.100 0.083 0.000 1.019 45 T CB 1.724 70.515 68.868 -0.128 0.000 1.061 45 T HN 0.784 nan 8.240 nan 0.000 0.518 46 K N -0.397 120.027 120.400 0.040 0.000 2.443 46 K HA 0.729 5.054 4.320 0.008 0.000 0.251 46 K C -1.155 175.530 176.600 0.141 0.000 0.972 46 K CA -1.162 55.157 56.287 0.054 0.000 0.833 46 K CB 2.305 34.771 32.500 -0.057 0.000 1.317 46 K HN 0.635 nan 8.250 nan 0.000 0.441 47 V N -1.634 118.418 119.914 0.230 0.000 2.540 47 V HA 0.589 4.714 4.120 0.008 0.000 0.302 47 V C -2.627 173.674 176.094 0.344 0.000 1.035 47 V CA -2.457 60.002 62.300 0.264 0.000 0.873 47 V CB 1.225 33.160 31.823 0.187 0.000 0.992 47 V HN 0.818 nan 8.190 nan 0.000 0.428 48 P HA 0.287 nan 4.420 nan 0.000 0.272 48 P C 0.150 177.423 177.300 -0.046 0.000 1.223 48 P CA -0.166 62.938 63.100 0.006 0.000 0.784 48 P CB 1.856 33.565 31.700 0.016 0.000 0.923 49 L N 0.033 121.164 121.223 -0.154 0.000 2.609 49 L HA 0.210 4.555 4.340 0.008 0.000 0.230 49 L C 1.029 177.837 176.870 -0.103 0.000 1.064 49 L CA 0.564 55.346 54.840 -0.096 0.000 0.873 49 L CB 0.053 42.059 42.059 -0.088 0.000 1.139 49 L HN 0.386 nan 8.230 nan 0.000 0.490 50 E N -1.307 118.806 120.200 -0.144 0.000 2.370 50 E HA 0.531 4.886 4.350 0.008 0.000 0.259 50 E C 0.438 176.979 176.600 -0.098 0.000 0.947 50 E CA 0.018 56.352 56.400 -0.110 0.000 0.809 50 E CB 1.325 30.956 29.700 -0.116 0.000 1.300 50 E HN -0.044 nan 8.360 nan 0.000 0.419 51 A N 0.770 123.550 122.820 -0.067 0.000 1.840 51 A HA -0.074 4.251 4.320 0.008 0.000 0.214 51 A C 2.372 179.927 177.584 -0.047 0.000 1.198 51 A CA 2.018 54.029 52.037 -0.044 0.000 0.608 51 A CB -1.195 nan 19.000 nan 0.000 0.839 51 A HN 0.535 nan 8.150 nan 0.000 0.443 52 R N -0.747 119.722 120.500 -0.053 0.000 2.083 52 R HA 0.281 4.626 4.340 0.008 0.000 0.237 52 R C 0.408 176.664 176.300 -0.073 0.000 1.137 52 R CA 2.442 58.515 56.100 -0.045 0.000 0.951 52 R CB -2.442 nan 30.300 nan 0.000 0.851 52 R HN 1.732 nan 8.270 nan 0.000 0.434 53 P HA 0.034 nan 4.420 nan 0.000 0.021 53 P C 0.314 177.426 177.300 -0.314 0.000 0.928 53 P CA 1.653 64.554 63.100 -0.332 0.000 1.034 53 P CB -1.698 29.800 31.700 -0.336 0.000 1.900 54 V N -0.763 118.977 119.914 -0.290 0.000 3.562 54 V HA 0.398 4.523 4.120 0.008 0.000 0.270 54 V C 0.691 176.704 176.094 -0.136 0.000 1.418 54 V CA 0.652 62.884 62.300 -0.113 0.000 1.033 54 V CB 0.553 32.352 31.823 -0.041 0.000 0.820 54 V HN 0.659 nan 8.190 nan 0.000 0.441 55 R N 0.190 120.499 120.500 -0.318 0.000 2.604 55 R HA 0.765 5.110 4.340 0.008 0.000 0.287 55 R C -1.728 174.310 176.300 -0.437 0.000 0.970 55 R CA -0.388 55.592 56.100 -0.200 0.000 0.946 55 R CB 1.927 32.151 30.300 -0.127 0.000 1.127 55 R HN 0.339 nan 8.270 nan 0.000 0.473 56 F N 0.902 120.863 119.950 0.020 0.000 2.619 56 F HA 0.262 4.794 4.527 0.007 0.000 0.308 56 F C -0.741 175.076 175.800 0.027 0.000 1.097 56 F CA -1.033 56.983 58.000 0.026 0.000 0.953 56 F CB 1.458 40.477 39.000 0.032 0.000 1.287 56 F HN 0.188 nan 8.300 nan 0.000 0.446 57 L N 3.342 124.703 121.223 0.230 0.000 2.260 57 L HA 0.434 4.779 4.340 0.008 0.000 0.289 57 L C -0.662 176.298 176.870 0.151 0.000 1.057 57 L CA 0.054 54.979 54.840 0.143 0.000 0.811 57 L CB 0.241 42.360 42.059 0.100 0.000 1.184 57 L HN 0.449 nan 8.230 nan 0.000 0.429 58 D N 4.166 124.640 120.400 0.124 0.000 2.381 58 D HA 0.220 4.865 4.640 0.008 0.000 0.235 58 D C -0.606 175.753 176.300 0.100 0.000 1.068 58 D CA -0.251 53.811 54.000 0.103 0.000 0.832 58 D CB 0.818 41.679 40.800 0.101 0.000 1.101 58 D HN 0.573 nan 8.370 nan 0.000 0.515 59 N N 3.554 122.296 118.700 0.071 0.000 2.402 59 N HA 0.043 4.788 4.740 0.008 0.000 0.259 59 N C -0.155 175.404 175.510 0.081 0.000 1.167 59 N CA -0.425 52.662 53.050 0.061 0.000 0.949 59 N CB 0.525 39.012 38.487 0.001 0.000 1.212 59 N HN 0.297 nan 8.380 nan 0.000 0.493 60 F N 2.999 122.944 119.950 -0.008 0.000 2.518 60 F HA 0.217 4.749 4.527 0.008 0.000 0.359 60 F C 0.385 176.176 175.800 -0.014 0.000 1.118 60 F CA 0.157 58.152 58.000 -0.010 0.000 1.287 60 F CB 0.708 39.706 39.000 -0.003 0.000 1.132 60 F HN 0.205 nan 8.300 nan 0.000 0.587 61 S N 2.785 117.738 115.700 -1.244 0.000 2.596 61 S HA 0.239 4.714 4.470 0.008 0.000 0.305 61 S C 0.200 174.267 174.600 -0.888 0.000 1.086 61 S CA -0.170 57.414 58.200 -1.026 0.000 0.909 61 S CB 0.378 63.322 63.200 -0.427 0.000 1.106 61 S HN 0.970 nan 8.310 nan 0.000 0.450 62 S N 3.152 118.412 115.700 -0.734 0.000 2.428 62 S HA 0.288 4.763 4.470 0.008 0.000 0.230 62 S C 1.720 176.224 174.600 -0.160 0.000 1.014 62 S CA 1.173 59.203 58.200 -0.283 0.000 0.957 62 S CB -0.510 62.636 63.200 -0.091 0.000 0.784 62 S HN 2.418 nan 8.310 nan 0.000 0.499 63 G N 1.783 110.471 108.800 -0.186 0.000 2.176 63 G HA2 -0.357 3.608 3.960 0.008 0.000 0.253 63 G HA3 -0.357 3.608 3.960 0.008 0.000 0.253 63 G C 0.880 175.709 174.900 -0.117 0.000 0.979 63 G CA 0.503 45.540 45.100 -0.104 0.000 0.641 63 G HN 0.552 nan 8.290 nan 0.000 0.530 64 R N 0.494 120.901 120.500 -0.154 0.000 2.096 64 R HA -0.090 4.255 4.340 0.008 0.000 0.240 64 R C 2.543 178.721 176.300 -0.204 0.000 1.139 64 R CA 1.818 57.778 56.100 -0.234 0.000 0.952 64 R CB -0.353 29.878 30.300 -0.115 0.000 0.854 64 R HN 0.442 nan 8.270 nan 0.000 0.436 65 R N -0.171 120.259 120.500 -0.118 0.000 2.083 65 R HA -0.116 4.229 4.340 0.008 0.000 0.237 65 R C 2.175 178.450 176.300 -0.042 0.000 1.137 65 R CA 1.918 57.975 56.100 -0.071 0.000 0.951 65 R CB -0.779 29.479 30.300 -0.070 0.000 0.851 65 R HN 0.438 nan 8.270 nan 0.000 0.434 66 G N -0.073 108.710 108.800 -0.027 0.000 2.418 66 G HA2 -0.253 3.712 3.960 0.008 0.000 0.217 66 G HA3 -0.253 3.712 3.960 0.008 0.000 0.217 66 G C 1.550 176.534 174.900 0.140 0.000 1.158 66 G CA 0.922 46.084 45.100 0.104 0.000 0.771 66 G HN 0.496 nan 8.290 nan 0.000 0.545 67 A N 0.443 123.252 122.820 -0.018 0.000 1.877 67 A HA 0.118 4.443 4.320 0.008 0.000 0.216 67 A C 2.686 180.045 177.584 -0.375 0.000 1.186 67 A CA 2.955 54.802 52.037 -0.316 0.000 0.620 67 A CB -1.416 17.269 19.000 -0.524 0.000 0.822 67 A HN 0.531 nan 8.150 nan 0.000 0.443 68 T N -1.319 113.062 114.554 -0.290 0.000 2.788 68 T HA -0.067 4.288 4.350 0.008 0.000 0.268 68 T C 2.169 176.748 174.700 -0.202 0.000 1.044 68 T CA 2.169 64.160 62.100 -0.182 0.000 1.139 68 T CB -0.537 68.275 68.868 -0.092 0.000 0.867 68 T HN 0.369 nan 8.240 nan 0.000 0.454 69 S N 1.165 116.765 115.700 -0.166 0.000 2.368 69 S HA 0.162 4.637 4.470 0.008 0.000 0.224 69 S C 2.837 177.321 174.600 -0.193 0.000 1.029 69 S CA 1.013 59.067 58.200 -0.244 0.000 0.988 69 S CB -0.458 62.600 63.200 -0.237 0.000 0.838 69 S HN 0.780 nan 8.310 nan 0.000 0.462 70 A N 1.614 124.355 122.820 -0.130 0.000 1.940 70 A HA -0.173 4.152 4.320 0.008 0.000 0.219 70 A C 2.001 179.432 177.584 -0.256 0.000 1.176 70 A CA 1.565 53.530 52.037 -0.120 0.000 0.631 70 A CB -0.542 18.242 19.000 -0.360 0.000 0.814 70 A HN 0.543 nan 8.150 nan 0.000 0.446 71 E N -0.410 119.545 120.200 -0.409 0.000 2.077 71 E HA -0.089 4.266 4.350 0.008 0.000 0.193 71 E C 2.292 178.776 176.600 -0.194 0.000 0.989 71 E CA 1.015 57.168 56.400 -0.410 0.000 0.800 71 E CB -0.264 29.164 29.700 -0.455 0.000 0.746 71 E HN 0.626 nan 8.360 nan 0.000 0.452 72 A N 0.370 123.050 122.820 -0.232 0.000 1.969 72 A HA -0.126 4.199 4.320 0.008 0.000 0.218 72 A C 1.799 179.228 177.584 -0.258 0.000 1.169 72 A CA 0.867 52.755 52.037 -0.247 0.000 0.635 72 A CB -0.539 18.259 19.000 -0.338 0.000 0.810 72 A HN 0.151 nan 8.150 nan 0.000 0.445 73 F N 0.113 119.937 119.950 -0.211 0.000 2.146 73 F HA -0.077 4.455 4.527 0.008 0.000 0.298 73 F C 2.102 177.875 175.800 -0.046 0.000 1.096 73 F CA 1.128 58.994 58.000 -0.222 0.000 1.275 73 F CB -0.483 38.339 39.000 -0.298 0.000 1.008 73 F HN 0.097 nan 8.300 nan 0.000 0.480 74 L N -0.810 120.488 121.223 0.125 0.000 2.046 74 L HA -0.205 4.140 4.340 0.008 0.000 0.208 74 L C 2.645 179.567 176.870 0.086 0.000 1.077 74 L CA 1.204 56.101 54.840 0.095 0.000 0.747 74 L CB -0.983 41.071 42.059 -0.008 0.000 0.896 74 L HN 0.124 nan 8.230 nan 0.000 0.432 75 A N -0.119 122.730 122.820 0.050 0.000 1.969 75 A HA -0.046 4.279 4.320 0.008 0.000 0.218 75 A C 2.270 179.892 177.584 0.063 0.000 1.169 75 A CA 1.366 53.428 52.037 0.041 0.000 0.635 75 A CB -0.499 18.510 19.000 0.015 0.000 0.810 75 A HN 0.378 nan 8.150 nan 0.000 0.445 76 A N -1.713 121.163 122.820 0.093 0.000 2.252 76 A HA 0.412 4.737 4.320 0.008 0.000 0.207 76 A C 1.738 179.476 177.584 0.255 0.000 1.194 76 A CA 1.172 53.303 52.037 0.157 0.000 0.809 76 A CB -1.009 18.084 19.000 0.154 0.000 0.814 76 A HN 1.811 nan 8.150 nan 0.000 0.482 77 G N -2.483 106.442 108.800 0.208 0.000 2.195 77 G HA2 -0.283 3.682 3.960 0.008 0.000 0.246 77 G HA3 -0.283 3.682 3.960 0.008 0.000 0.246 77 G C 0.044 175.056 174.900 0.186 0.000 0.984 77 G CA 0.244 45.439 45.100 0.159 0.000 0.633 77 G HN 0.388 nan 8.290 nan 0.000 0.525 78 Y N 1.191 121.557 120.300 0.110 0.000 2.326 78 Y HA 0.489 5.044 4.550 0.008 0.000 0.333 78 Y C 1.445 177.392 175.900 0.080 0.000 1.240 78 Y CA 0.353 58.514 58.100 0.102 0.000 1.365 78 Y CB 0.840 39.386 38.460 0.144 0.000 1.289 78 Y HN 0.281 nan 8.280 nan 0.000 0.548 79 G N 0.888 109.801 108.800 0.188 0.000 2.444 79 G HA2 0.484 4.449 3.960 0.008 0.000 0.268 79 G HA3 0.484 4.449 3.960 0.008 0.000 0.268 79 G C -1.448 173.630 174.900 0.295 0.000 1.203 79 G CA -0.428 44.773 45.100 0.169 0.000 0.835 79 G HN 0.451 nan 8.290 nan 0.000 0.543 80 V N 2.724 122.906 119.914 0.447 0.000 2.525 80 V HA 0.356 4.481 4.120 0.008 0.000 0.299 80 V C -0.275 176.033 176.094 0.357 0.000 1.034 80 V CA -0.662 61.859 62.300 0.369 0.000 0.863 80 V CB 1.726 33.760 31.823 0.351 0.000 0.999 80 V HN 0.683 nan 8.190 nan 0.000 0.423 81 L N 5.438 126.770 121.223 0.182 0.000 2.276 81 L HA 0.571 4.916 4.340 0.008 0.000 0.286 81 L C -1.222 175.673 176.870 0.042 0.000 1.024 81 L CA -0.509 54.306 54.840 -0.040 0.000 0.826 81 L CB 0.815 42.849 42.059 -0.041 0.000 1.211 81 L HN 0.660 nan 8.230 nan 0.000 0.422 82 F N 6.650 126.490 119.950 -0.184 0.000 2.313 82 F HA 0.359 4.892 4.527 0.009 0.000 0.369 82 F C -0.698 175.081 175.800 -0.035 0.000 1.109 82 F CA -0.776 57.161 58.000 -0.105 0.000 1.132 82 F CB 1.173 40.069 39.000 -0.173 0.000 1.291 82 F HN 0.317 nan 8.300 nan 0.000 0.496 83 L N 9.772 130.870 121.223 -0.209 0.000 2.255 83 L HA 0.401 4.745 4.340 0.008 0.000 0.289 83 L C -1.433 175.407 176.870 -0.049 0.000 1.046 83 L CA -0.655 54.134 54.840 -0.084 0.000 0.816 83 L CB -0.231 41.797 42.059 -0.053 0.000 1.197 83 L HN 0.559 nan 8.230 nan 0.000 0.427 84 Y N 2.683 122.767 120.300 -0.359 0.000 2.562 84 Y HA 0.716 5.271 4.550 0.009 0.000 0.345 84 Y C -0.439 174.848 175.900 -1.022 0.000 1.045 84 Y CA -1.675 56.067 58.100 -0.598 0.000 1.028 84 Y CB 0.775 38.698 38.460 -0.896 0.000 1.297 84 Y HN 0.601 nan 8.280 nan 0.000 0.463 85 R N 2.811 122.472 120.500 -1.398 0.000 2.484 85 R HA 0.456 4.801 4.340 0.008 0.000 0.293 85 R C -0.292 175.426 176.300 -0.970 0.000 1.023 85 R CA 0.470 55.703 56.100 -1.444 0.000 1.037 85 R CB -0.068 29.794 30.300 -0.730 0.000 0.951 85 R HN 0.928 nan 8.270 nan 0.000 0.418 86 A N 4.833 127.128 122.820 -0.875 0.000 2.584 86 A HA 0.079 4.404 4.320 0.008 0.000 0.239 86 A C 0.373 177.819 177.584 -0.231 0.000 1.043 86 A CA 0.861 52.579 52.037 -0.531 0.000 0.756 86 A CB -0.199 18.596 19.000 -0.341 0.000 0.963 86 A HN 1.031 nan 8.150 nan 0.000 0.511 87 R N -0.409 120.081 120.500 -0.016 0.000 3.922 87 R HA -0.191 4.154 4.340 0.008 0.000 0.447 87 R C 0.803 177.175 176.300 0.120 0.000 1.035 87 R CA 1.194 57.343 56.100 0.081 0.000 1.289 87 R CB -2.603 27.709 30.300 0.020 0.000 1.906 87 R HN 1.158 nan 8.270 nan 0.000 0.540 88 S N 0.590 116.355 115.700 0.108 0.000 2.634 88 S HA 0.633 5.107 4.470 0.008 0.000 0.261 88 S C 0.682 175.428 174.600 0.242 0.000 1.271 88 S CA -0.346 57.919 58.200 0.109 0.000 0.985 88 S CB 1.232 64.438 63.200 0.010 0.000 0.968 88 S HN 0.415 nan 8.310 nan 0.000 0.568 89 A N 0.647 123.558 122.820 0.151 0.000 2.580 89 A HA 0.298 4.623 4.320 0.008 0.000 0.244 89 A C -0.413 177.283 177.584 0.186 0.000 1.045 89 A CA -0.030 52.088 52.037 0.135 0.000 0.761 89 A CB -1.030 17.919 19.000 -0.086 0.000 0.962 89 A HN 0.739 nan 8.150 nan 0.000 0.512 90 F N 4.850 124.859 119.950 0.098 0.000 2.420 90 F HA 0.528 5.060 4.527 0.008 0.000 0.342 90 F C -2.154 173.628 175.800 -0.031 0.000 1.113 90 F CA -2.392 55.601 58.000 -0.012 0.000 1.059 90 F CB 1.554 40.572 39.000 0.031 0.000 1.128 90 F HN 0.359 nan 8.300 nan 0.000 0.475 91 P HA -0.041 nan 4.420 nan 0.000 0.261 91 P C -0.837 176.339 177.300 -0.205 0.000 1.173 91 P CA 1.187 63.856 63.100 -0.718 0.000 0.760 91 P CB 0.050 31.048 31.700 -1.169 0.000 0.783 92 Y N 0.832 121.185 120.300 0.087 0.000 2.736 92 Y HA -0.389 4.166 4.550 0.009 0.000 0.480 92 Y C 2.177 178.143 175.900 0.111 0.000 1.192 92 Y CA 1.836 59.971 58.100 0.059 0.000 2.762 92 Y CB -2.595 35.896 38.460 0.052 0.000 1.005 92 Y HN 0.396 nan 8.280 nan 0.000 0.560 93 A N 0.881 123.939 122.820 0.397 0.000 2.019 93 A HA -0.166 4.159 4.320 0.008 0.000 0.219 93 A C 1.677 179.414 177.584 0.255 0.000 1.164 93 A CA 2.071 54.337 52.037 0.382 0.000 0.644 93 A CB -1.313 17.885 19.000 0.331 0.000 0.805 93 A HN 0.909 nan 8.150 nan 0.000 0.449 94 H N -1.280 117.879 119.070 0.149 0.000 2.541 94 H HA 0.010 4.571 4.556 0.009 0.000 0.289 94 H C 1.690 176.983 175.328 -0.059 0.000 1.054 94 H CA 1.427 57.516 56.048 0.067 0.000 1.250 94 H CB -0.249 29.532 29.762 0.032 0.000 1.369 94 H HN 0.468 nan 8.280 nan 0.000 0.578 95 R N -0.301 119.776 120.500 -0.705 0.000 2.297 95 R HA 0.124 4.469 4.340 0.008 0.000 0.197 95 R C -0.551 175.163 176.300 -0.977 0.000 0.943 95 R CA 0.180 55.730 56.100 -0.917 0.000 1.038 95 R CB 0.405 29.980 30.300 -1.208 0.000 0.957 95 R HN 0.281 nan 8.270 nan 0.000 0.484 96 F N 0.863 120.889 119.950 0.126 0.000 2.550 96 F HA 0.378 4.910 4.527 0.008 0.000 0.348 96 F C -2.309 173.669 175.800 0.296 0.000 1.219 96 F CA -3.383 54.760 58.000 0.237 0.000 1.203 96 F CB 0.755 39.986 39.000 0.385 0.000 1.436 96 F HN -0.298 nan 8.300 nan 0.000 0.541 97 P HA 0.066 nan 4.420 nan 0.000 0.268 97 P C -1.847 175.502 177.300 0.082 0.000 1.208 97 P CA -0.793 62.411 63.100 0.173 0.000 0.777 97 P CB 0.488 32.233 31.700 0.075 0.000 0.875 98 P HA -0.248 nan 4.420 nan 0.000 0.217 98 P C 1.398 178.300 177.300 -0.664 0.000 1.158 98 P CA 1.907 64.723 63.100 -0.472 0.000 0.887 98 P CB -0.190 31.377 31.700 -0.221 0.000 0.792 99 Q N -1.603 118.008 119.800 -0.316 0.000 2.170 99 Q HA -0.112 4.233 4.340 0.008 0.000 0.203 99 Q C 2.043 177.919 176.000 -0.208 0.000 0.976 99 Q CA 1.645 57.295 55.803 -0.255 0.000 0.858 99 Q CB -0.775 27.882 28.738 -0.135 0.000 0.907 99 Q HN 0.307 nan 8.270 nan 0.000 0.433 100 T N 0.943 115.425 114.554 -0.120 0.000 2.708 100 T HA -0.147 4.208 4.350 0.008 0.000 0.266 100 T C 1.409 176.119 174.700 0.017 0.000 1.037 100 T CA 1.446 63.542 62.100 -0.006 0.000 1.146 100 T CB -0.341 68.598 68.868 0.119 0.000 0.865 100 T HN 0.640 nan 8.240 nan 0.000 0.435 101 W N 1.077 122.377 121.300 -0.000 0.000 2.658 101 W HA 0.231 4.896 4.660 0.008 0.000 0.263 101 W C 1.327 177.806 176.519 -0.067 0.000 1.274 101 W CA 0.007 57.299 57.345 -0.088 0.000 1.343 101 W CB -0.949 28.474 29.460 -0.061 0.000 1.106 101 W HN 0.191 nan 8.180 nan 0.000 0.615 102 L N 2.310 123.294 121.223 -0.399 0.000 2.093 102 L HA -0.204 4.141 4.340 0.008 0.000 0.208 102 L C 2.922 179.731 176.870 -0.102 0.000 1.085 102 L CA 2.203 56.840 54.840 -0.339 0.000 0.755 102 L CB -0.595 41.125 42.059 -0.566 0.000 0.904 102 L HN 0.010 nan 8.230 nan 0.000 0.435 103 S N -1.053 114.583 115.700 -0.107 0.000 2.478 103 S HA 0.091 4.565 4.470 0.008 0.000 0.222 103 S C 1.894 176.477 174.600 -0.029 0.000 1.008 103 S CA 0.410 58.575 58.200 -0.058 0.000 0.928 103 S CB 0.127 63.288 63.200 -0.064 0.000 0.781 103 S HN 0.308 nan 8.310 nan 0.000 0.518 104 A N 1.545 124.352 122.820 -0.021 0.000 1.943 104 A HA 0.459 4.784 4.320 0.008 0.000 0.213 104 A C 0.989 178.548 177.584 -0.042 0.000 1.181 104 A CA 0.074 52.086 52.037 -0.042 0.000 0.653 104 A CB -0.348 18.601 19.000 -0.086 0.000 0.833 104 A HN 0.493 nan 8.150 nan 0.000 0.451 105 L N 1.702 122.926 121.223 0.002 0.000 2.342 105 L HA 0.314 4.659 4.340 0.008 0.000 0.285 105 L C -0.360 176.529 176.870 0.032 0.000 1.095 105 L CA -0.212 54.634 54.840 0.010 0.000 0.843 105 L CB 0.409 42.508 42.059 0.066 0.000 1.201 105 L HN 0.254 nan 8.230 nan 0.000 0.445 106 R N 4.213 124.718 120.500 0.008 0.000 2.338 106 R HA 0.377 4.722 4.340 0.008 0.000 0.317 106 R C -2.456 173.852 176.300 0.013 0.000 0.968 106 R CA -1.779 54.329 56.100 0.013 0.000 0.849 106 R CB 1.020 31.321 30.300 0.002 0.000 1.128 106 R HN 0.257 nan 8.270 nan 0.000 0.448 107 P HA -0.033 nan 4.420 nan 0.000 0.258 107 P C 0.293 177.598 177.300 0.009 0.000 1.187 107 P CA 0.789 63.898 63.100 0.016 0.000 0.767 107 P CB 0.836 32.547 31.700 0.018 0.000 0.770 108 S N 2.926 118.629 115.700 0.006 0.000 2.351 108 S HA 0.046 4.521 4.470 0.008 0.000 0.220 108 S C 1.134 175.736 174.600 0.003 0.000 1.035 108 S CA 1.802 60.004 58.200 0.003 0.000 1.031 108 S CB -0.634 62.567 63.200 0.002 0.000 0.928 108 S HN 0.557 nan 8.310 nan 0.000 0.433 109 G N -0.971 107.831 108.800 0.004 0.000 2.731 109 G HA2 0.603 4.568 3.960 0.008 0.000 0.309 109 G HA3 0.603 4.568 3.960 0.008 0.000 0.309 109 G C -2.248 172.654 174.900 0.004 0.000 1.273 109 G CA 0.207 45.309 45.100 0.004 0.000 0.798 109 G HN 0.595 nan 8.290 nan 0.000 0.509 113 S N 0.037 115.737 115.700 -0.000 0.000 3.681 113 S HA 0.615 5.090 4.470 0.008 0.000 0.203 113 S C 1.743 176.343 174.600 -0.001 0.000 1.408 113 S CA 0.513 58.713 58.200 -0.001 0.000 0.942 113 S CB -0.620 62.580 63.200 -0.001 0.000 1.437 113 S HN 2.878 nan 8.310 nan 0.000 0.482 114 G N 0.755 109.555 108.800 -0.000 0.000 2.257 114 G HA2 -0.209 3.756 3.960 0.008 0.000 0.267 114 G HA3 -0.209 3.756 3.960 0.008 0.000 0.267 114 G C 0.185 175.084 174.900 -0.002 0.000 0.984 114 G CA 0.536 45.636 45.100 -0.001 0.000 0.626 114 G HN 0.651 nan 8.290 nan 0.000 0.540 115 L N 0.373 121.594 121.223 -0.002 0.000 2.317 115 L HA 0.732 5.077 4.340 0.008 0.000 0.281 115 L C 0.221 177.089 176.870 -0.002 0.000 1.024 115 L CA -1.193 53.645 54.840 -0.003 0.000 0.810 115 L CB 1.632 43.688 42.059 -0.004 0.000 1.240 115 L HN 0.203 nan 8.230 nan 0.000 0.427 116 L N 2.103 123.324 121.223 -0.003 0.000 2.343 116 L HA 0.526 4.871 4.340 0.008 0.000 0.275 116 L C -0.271 176.599 176.870 -0.001 0.000 1.056 116 L CA 0.430 55.269 54.840 -0.000 0.000 0.804 116 L CB 1.890 43.949 42.059 -0.000 0.000 1.203 116 L HN 0.466 nan 8.230 nan 0.000 0.440 117 S N 4.279 119.980 115.700 0.001 0.000 2.502 117 S HA 0.830 5.305 4.470 0.008 0.000 0.304 117 S C -0.834 173.768 174.600 0.004 0.000 1.097 117 S CA -0.520 57.681 58.200 0.001 0.000 1.045 117 S CB 0.929 64.130 63.200 0.001 0.000 1.019 117 S HN 0.588 nan 8.310 nan 0.000 0.481 118 L N 2.743 123.969 121.223 0.004 0.000 2.327 118 L HA 0.730 5.075 4.340 0.008 0.000 0.258 118 L C -0.637 176.234 176.870 0.002 0.000 1.024 118 L CA -0.886 53.957 54.840 0.005 0.000 0.825 118 L CB 2.227 44.291 42.059 0.009 0.000 1.386 118 L HN 0.693 nan 8.230 nan 0.000 0.417 119 E N 0.769 120.967 120.200 -0.003 0.000 2.366 119 E HA 0.877 5.232 4.350 0.008 0.000 0.278 119 E C -1.682 174.904 176.600 -0.023 0.000 0.923 119 E CA -1.003 55.392 56.400 -0.009 0.000 0.761 119 E CB 2.627 32.324 29.700 -0.006 0.000 1.231 119 E HN 0.676 nan 8.360 nan 0.000 0.443 120 A N 1.839 124.639 122.820 -0.034 0.000 2.606 120 A HA 0.534 4.859 4.320 0.008 0.000 0.293 120 A C -1.369 176.188 177.584 -0.044 0.000 1.082 120 A CA -0.887 51.117 52.037 -0.056 0.000 0.685 120 A CB 1.732 20.659 19.000 -0.122 0.000 1.284 120 A HN 0.606 nan 8.150 nan 0.000 0.408 121 E N 0.847 121.022 120.200 -0.041 0.000 2.299 121 E HA 0.244 4.599 4.350 0.008 0.000 0.272 121 E C 0.749 177.335 176.600 -0.024 0.000 1.043 121 E CA 0.192 56.578 56.400 -0.023 0.000 0.895 121 E CB 0.594 30.284 29.700 -0.017 0.000 1.011 121 E HN 0.605 nan 8.360 nan 0.000 0.432 122 E N 2.648 122.844 120.200 -0.006 0.000 2.160 122 E HA -0.222 4.133 4.350 0.008 0.000 0.195 122 E C 0.850 177.465 176.600 0.024 0.000 0.991 122 E CA 0.752 57.158 56.400 0.010 0.000 0.810 122 E CB 0.083 29.797 29.700 0.023 0.000 0.742 122 E HN 0.433 nan 8.360 nan 0.000 0.466 123 N N 0.302 119.014 118.700 0.019 0.000 2.459 123 N HA -0.050 4.695 4.740 0.008 0.000 0.181 123 N C 1.443 176.972 175.510 0.031 0.000 1.046 123 N CA 0.809 53.876 53.050 0.029 0.000 0.904 123 N CB 0.137 38.637 38.487 0.021 0.000 0.964 123 N HN 0.123 nan 8.380 nan 0.000 0.444 124 A N 0.240 123.066 122.820 0.011 0.000 1.975 124 A HA 0.151 4.476 4.320 0.008 0.000 0.215 124 A C 1.073 178.672 177.584 0.025 0.000 1.170 124 A CA 0.540 52.581 52.037 0.006 0.000 0.656 124 A CB 0.111 19.096 19.000 -0.026 0.000 0.821 124 A HN 0.172 nan 8.150 nan 0.000 0.449 125 L N 0.833 122.054 121.223 -0.003 0.000 2.495 125 L HA 0.297 4.642 4.340 0.008 0.000 0.248 125 L C -2.848 174.131 176.870 0.182 0.000 1.229 125 L CA -1.825 53.023 54.840 0.013 0.000 0.942 125 L CB 1.502 43.277 42.059 -0.473 0.000 1.242 125 L HN -0.007 nan 8.230 nan 0.000 0.484 126 P HA 0.127 nan 4.420 nan 0.000 0.265 126 P C 0.954 178.482 177.300 0.379 0.000 1.222 126 P CA 0.522 63.776 63.100 0.257 0.000 0.767 126 P CB 0.942 32.749 31.700 0.179 0.000 0.801 127 G N 2.839 111.796 108.800 0.262 0.000 2.160 127 G HA2 -0.351 3.614 3.960 0.008 0.000 0.251 127 G HA3 -0.351 3.614 3.960 0.008 0.000 0.251 127 G C 0.633 175.701 174.900 0.280 0.000 1.008 127 G CA -0.062 45.190 45.100 0.252 0.000 0.724 127 G HN 0.452 nan 8.290 nan 0.000 0.514 128 F N 1.277 121.200 119.950 -0.045 0.000 2.146 128 F HA 0.205 4.737 4.527 0.008 0.000 0.298 128 F C 2.611 178.268 175.800 -0.238 0.000 1.096 128 F CA 2.376 60.127 58.000 -0.415 0.000 1.275 128 F CB -0.380 38.299 39.000 -0.535 0.000 1.008 128 F HN 0.311 nan 8.300 nan 0.000 0.480 129 A N 0.030 122.822 122.820 -0.046 0.000 1.930 129 A HA -0.080 4.244 4.320 0.008 0.000 0.217 129 A C 2.089 179.592 177.584 -0.135 0.000 1.175 129 A CA 1.903 53.876 52.037 -0.107 0.000 0.627 129 A CB -1.418 17.573 19.000 -0.016 0.000 0.815 129 A HN 0.446 nan 8.150 nan 0.000 0.443 130 E N -0.344 119.814 120.200 -0.070 0.000 2.107 130 E HA 0.153 4.508 4.350 0.008 0.000 0.191 130 E C 2.208 178.737 176.600 -0.118 0.000 0.982 130 E CA 1.586 57.950 56.400 -0.061 0.000 0.809 130 E CB -0.994 28.710 29.700 0.006 0.000 0.756 130 E HN 0.909 nan 8.360 nan 0.000 0.459 131 A N 0.387 123.138 122.820 -0.115 0.000 1.898 131 A HA 0.095 4.420 4.320 0.008 0.000 0.216 131 A C 2.491 179.840 177.584 -0.392 0.000 1.181 131 A CA 1.344 53.284 52.037 -0.161 0.000 0.620 131 A CB -0.342 18.720 19.000 0.103 0.000 0.819 131 A HN 0.444 nan 8.150 nan 0.000 0.442 132 L N -0.841 120.129 121.223 -0.423 0.000 2.017 132 L HA -0.236 4.109 4.340 0.008 0.000 0.208 132 L C 3.365 180.090 176.870 -0.240 0.000 1.073 132 L CA 1.629 56.241 54.840 -0.380 0.000 0.745 132 L CB -0.773 41.027 42.059 -0.431 0.000 0.894 132 L HN 0.540 nan 8.230 nan 0.000 0.432 133 R N -0.064 120.307 120.500 -0.215 0.000 2.070 133 R HA -0.160 4.185 4.340 0.008 0.000 0.233 133 R C 2.270 178.454 176.300 -0.193 0.000 1.137 133 R CA 2.034 58.039 56.100 -0.159 0.000 0.945 133 R CB -1.767 28.461 30.300 -0.119 0.000 0.845 133 R HN 0.365 nan 8.270 nan 0.000 0.430 134 S N -0.549 114.989 115.700 -0.270 0.000 2.374 134 S HA -0.188 4.287 4.470 0.008 0.000 0.227 134 S C 1.901 176.244 174.600 -0.428 0.000 1.037 134 S CA 1.555 59.559 58.200 -0.326 0.000 1.024 134 S CB -0.543 62.433 63.200 -0.373 0.000 0.861 134 S HN 0.697 nan 8.310 nan 0.000 0.456 135 Y N 2.166 122.021 120.300 -0.742 0.000 2.163 135 Y HA -0.156 4.399 4.550 0.008 0.000 0.288 135 Y C 2.420 178.204 175.900 -0.193 0.000 1.136 135 Y CA 1.674 59.463 58.100 -0.518 0.000 1.147 135 Y CB -0.487 37.699 38.460 -0.457 0.000 0.987 135 Y HN 0.260 nan 8.280 nan 0.000 0.509 136 Q N -0.261 119.478 119.800 -0.101 0.000 2.170 136 Q HA -0.164 4.181 4.340 0.008 0.000 0.203 136 Q C 2.349 178.264 176.000 -0.141 0.000 0.976 136 Q CA 1.601 57.344 55.803 -0.099 0.000 0.858 136 Q CB -0.321 28.405 28.738 -0.019 0.000 0.907 136 Q HN 0.752 nan 8.270 nan 0.000 0.433 137 E N 1.292 121.406 120.200 -0.143 0.000 2.072 137 E HA -0.092 4.263 4.350 0.008 0.000 0.191 137 E C 2.003 178.541 176.600 -0.104 0.000 0.985 137 E CA 1.231 57.569 56.400 -0.104 0.000 0.801 137 E CB -0.770 28.875 29.700 -0.092 0.000 0.750 137 E HN 0.479 nan 8.360 nan 0.000 0.452 138 A N 0.941 123.667 122.820 -0.156 0.000 1.902 138 A HA 0.235 4.560 4.320 0.008 0.000 0.217 138 A C 2.836 180.379 177.584 -0.069 0.000 1.181 138 A CA 2.551 54.527 52.037 -0.102 0.000 0.623 138 A CB -0.764 18.136 19.000 -0.165 0.000 0.818 138 A HN 0.999 nan 8.150 nan 0.000 0.443 139 A N -0.129 122.572 122.820 -0.198 0.000 1.877 139 A HA 0.151 4.476 4.320 0.008 0.000 0.216 139 A C 2.507 180.074 177.584 -0.030 0.000 1.186 139 A CA 2.144 54.110 52.037 -0.119 0.000 0.620 139 A CB -1.045 17.830 19.000 -0.209 0.000 0.822 139 A HN 1.097 nan 8.150 nan 0.000 0.443 140 A N -0.428 122.365 122.820 -0.045 0.000 1.972 140 A HA 0.218 4.543 4.320 0.008 0.000 0.219 140 A C 2.306 179.889 177.584 -0.002 0.000 1.169 140 A CA 1.850 53.877 52.037 -0.017 0.000 0.635 140 A CB -0.725 18.259 19.000 -0.026 0.000 0.810 140 A HN 1.084 nan 8.150 nan 0.000 0.446 141 A N -1.540 121.280 122.820 -0.001 0.000 2.208 141 A HA 0.409 4.734 4.320 0.008 0.000 0.209 141 A C 1.730 179.336 177.584 0.037 0.000 1.161 141 A CA 1.107 53.149 52.037 0.009 0.000 0.782 141 A CB -0.990 18.011 19.000 0.003 0.000 0.816 141 A HN 1.873 nan 8.150 nan 0.000 0.477 142 G N -0.037 108.810 108.800 0.078 0.000 2.295 142 G HA2 -0.272 3.693 3.960 0.008 0.000 0.287 142 G HA3 -0.272 3.693 3.960 0.008 0.000 0.287 142 G C 0.588 175.626 174.900 0.231 0.000 1.055 142 G CA 1.122 46.317 45.100 0.158 0.000 0.922 142 G HN 1.271 nan 8.290 nan 0.000 0.503 143 T N -3.399 111.306 114.554 0.251 0.000 3.134 143 T HA 0.556 4.911 4.350 0.008 0.000 0.260 143 T C 0.031 175.082 174.700 0.585 0.000 1.027 143 T CA 0.014 62.288 62.100 0.289 0.000 0.913 143 T CB 0.391 69.344 68.868 0.142 0.000 1.046 143 T HN 1.008 nan 8.240 nan 0.000 0.553 144 F N 1.648 121.811 119.950 0.357 0.000 2.617 144 F HA 0.709 5.241 4.527 0.008 0.000 0.325 144 F C -1.964 173.823 175.800 -0.022 0.000 1.179 144 F CA -2.402 55.691 58.000 0.155 0.000 0.965 144 F CB 1.775 40.797 39.000 0.036 0.000 1.232 144 F HN 0.051 nan 8.300 nan 0.000 0.461 145 L N 7.218 128.087 121.223 -0.589 0.000 2.356 145 L HA 0.800 5.145 4.340 0.008 0.000 0.277 145 L C -1.666 174.837 176.870 -0.611 0.000 0.996 145 L CA -0.633 53.782 54.840 -0.707 0.000 0.822 145 L CB 1.825 43.152 42.059 -1.220 0.000 1.256 145 L HN 0.372 nan 8.230 nan 0.000 0.413 146 V N 5.613 125.281 119.914 -0.409 0.000 2.435 146 V HA 0.676 4.801 4.120 0.008 0.000 0.290 146 V C -0.636 175.413 176.094 -0.075 0.000 1.030 146 V CA -0.563 61.614 62.300 -0.204 0.000 0.881 146 V CB 1.888 33.679 31.823 -0.054 0.000 0.983 146 V HN 0.545 nan 8.190 nan 0.000 0.445 147 V N 4.118 123.968 119.914 -0.107 0.000 2.569 147 V HA 0.408 4.533 4.120 0.008 0.000 0.301 147 V C -0.225 175.756 176.094 -0.188 0.000 1.044 147 V CA -0.681 61.354 62.300 -0.442 0.000 0.874 147 V CB 1.839 33.153 31.823 -0.850 0.000 1.002 147 V HN 0.920 nan 8.190 nan 0.000 0.424 148 E N 3.821 123.894 120.200 -0.211 0.000 2.277 148 E HA 0.684 5.039 4.350 0.008 0.000 0.274 148 E C -1.434 175.031 176.600 -0.224 0.000 1.022 148 E CA -0.459 55.712 56.400 -0.381 0.000 0.853 148 E CB 1.535 31.075 29.700 -0.267 0.000 1.086 148 E HN 0.574 nan 8.360 nan 0.000 0.397 149 F N 0.150 119.910 119.950 -0.316 0.000 2.626 149 F HA 0.551 5.084 4.527 0.010 0.000 0.311 149 F C -0.103 175.588 175.800 -0.182 0.000 1.088 149 F CA -0.670 57.220 58.000 -0.183 0.000 0.949 149 F CB 1.533 40.468 39.000 -0.109 0.000 1.322 149 F HN 0.270 nan 8.300 nan 0.000 0.461 150 T N -0.837 113.813 114.554 0.160 0.000 3.321 150 T HA 0.153 4.508 4.350 0.008 0.000 0.251 150 T C 0.596 175.374 174.700 0.130 0.000 0.999 150 T CA 1.035 63.130 62.100 -0.009 0.000 1.186 150 T CB 0.037 68.834 68.868 -0.120 0.000 1.163 150 T HN 0.935 nan 8.240 nan 0.000 0.399 151 T N 1.047 115.673 114.554 0.119 0.000 2.824 151 T HA 0.453 4.808 4.350 0.008 0.000 0.277 151 T C 1.286 176.062 174.700 0.127 0.000 0.975 151 T CA -0.612 61.553 62.100 0.108 0.000 0.966 151 T CB 0.723 69.665 68.868 0.123 0.000 1.054 151 T HN 0.011 nan 8.240 nan 0.000 0.533 152 L N 1.289 122.564 121.223 0.086 0.000 2.042 152 L HA 0.093 4.438 4.340 0.008 0.000 0.210 152 L C 2.734 179.647 176.870 0.072 0.000 1.076 152 L CA 2.395 57.262 54.840 0.044 0.000 0.749 152 L CB -1.531 40.547 42.059 0.032 0.000 0.893 152 L HN 0.913 nan 8.230 nan 0.000 0.432 153 A N -0.682 122.183 122.820 0.075 0.000 1.902 153 A HA -0.228 4.097 4.320 0.008 0.000 0.217 153 A C 1.993 179.614 177.584 0.062 0.000 1.181 153 A CA 1.901 53.974 52.037 0.059 0.000 0.623 153 A CB -0.878 18.160 19.000 0.063 0.000 0.818 153 A HN 0.556 nan 8.150 nan 0.000 0.443 154 D N -1.475 118.976 120.400 0.084 0.000 2.092 154 D HA -0.189 4.456 4.640 0.008 0.000 0.193 154 D C 1.728 178.040 176.300 0.020 0.000 0.994 154 D CA 1.801 55.861 54.000 0.101 0.000 0.828 154 D CB -0.660 40.241 40.800 0.169 0.000 0.963 154 D HN 0.597 nan 8.370 nan 0.000 0.450 155 Y N 1.645 121.815 120.300 -0.217 0.000 2.081 155 Y HA -0.229 4.325 4.550 0.007 0.000 0.280 155 Y C 2.320 178.030 175.900 -0.317 0.000 1.163 155 Y CA 1.521 59.301 58.100 -0.533 0.000 1.135 155 Y CB -0.551 37.409 38.460 -0.834 0.000 0.970 155 Y HN -0.080 nan 8.280 nan 0.000 0.498 156 L N -0.731 120.376 121.223 -0.193 0.000 2.012 156 L HA -0.285 4.060 4.340 0.008 0.000 0.210 156 L C 2.578 179.302 176.870 -0.245 0.000 1.073 156 L CA 1.975 56.698 54.840 -0.194 0.000 0.748 156 L CB -0.971 41.080 42.059 -0.013 0.000 0.891 156 L HN 0.376 nan 8.230 nan 0.000 0.431 157 H N 0.378 119.311 119.070 -0.227 0.000 2.321 157 H HA -0.148 4.412 4.556 0.007 0.000 0.300 157 H C 2.152 177.306 175.328 -0.290 0.000 1.087 157 H CA 1.749 57.667 56.048 -0.215 0.000 1.319 157 H CB -0.128 29.566 29.762 -0.114 0.000 1.379 157 H HN 0.147 nan 8.280 nan 0.000 0.501 158 L N -0.411 120.556 121.223 -0.426 0.000 2.141 158 L HA -0.092 4.253 4.340 0.008 0.000 0.209 158 L C 2.472 179.023 176.870 -0.532 0.000 1.094 158 L CA 0.780 55.319 54.840 -0.503 0.000 0.763 158 L CB -0.375 41.457 42.059 -0.377 0.000 0.908 158 L HN 0.310 nan 8.230 nan 0.000 0.437 159 L N 0.109 120.950 121.223 -0.637 0.000 2.017 159 L HA -0.256 4.089 4.340 0.008 0.000 0.208 159 L C 2.634 179.184 176.870 -0.533 0.000 1.073 159 L CA 1.854 56.339 54.840 -0.592 0.000 0.745 159 L CB -0.560 41.013 42.059 -0.810 0.000 0.894 159 L HN 0.289 nan 8.230 nan 0.000 0.432 160 Q N -0.635 118.686 119.800 -0.798 0.000 2.084 160 Q HA -0.214 4.131 4.340 0.008 0.000 0.202 160 Q C 2.120 177.644 176.000 -0.794 0.000 0.978 160 Q CA 1.943 56.963 55.803 -1.305 0.000 0.844 160 Q CB -0.290 27.581 28.738 -1.444 0.000 0.898 160 Q HN 0.634 nan 8.270 nan 0.000 0.426 161 A N 0.660 123.124 122.820 -0.593 0.000 1.933 161 A HA -0.104 4.221 4.320 0.008 0.000 0.218 161 A C 2.270 179.716 177.584 -0.230 0.000 1.175 161 A CA 1.706 53.513 52.037 -0.383 0.000 0.628 161 A CB -0.970 17.804 19.000 -0.377 0.000 0.814 161 A HN 0.586 nan 8.150 nan 0.000 0.444 162 A N -0.321 122.365 122.820 -0.224 0.000 1.897 162 A HA 0.262 4.587 4.320 0.008 0.000 0.215 162 A C 2.486 180.099 177.584 0.048 0.000 1.181 162 A CA 1.802 53.786 52.037 -0.090 0.000 0.620 162 A CB -0.930 18.001 19.000 -0.114 0.000 0.821 162 A HN 0.990 nan 8.150 nan 0.000 0.443 163 A N -0.624 122.250 122.820 0.090 0.000 1.898 163 A HA -0.189 4.136 4.320 0.008 0.000 0.216 163 A C 2.109 179.831 177.584 0.230 0.000 1.181 163 A CA 1.578 53.825 52.037 0.351 0.000 0.620 163 A CB -0.546 18.628 19.000 0.290 0.000 0.819 163 A HN 0.633 nan 8.150 nan 0.000 0.442 164 Q N -0.757 119.054 119.800 0.018 0.000 2.167 164 Q HA -0.067 4.278 4.340 0.008 0.000 0.202 164 Q C 2.338 178.379 176.000 0.068 0.000 0.970 164 Q CA 1.147 56.972 55.803 0.035 0.000 0.855 164 Q CB -0.331 28.351 28.738 -0.094 0.000 0.911 164 Q HN 0.693 nan 8.270 nan 0.000 0.438 165 A N 0.272 123.124 122.820 0.052 0.000 1.969 165 A HA -0.117 4.208 4.320 0.008 0.000 0.218 165 A C 1.768 179.414 177.584 0.104 0.000 1.169 165 A CA 1.011 53.093 52.037 0.074 0.000 0.635 165 A CB -0.103 18.942 19.000 0.075 0.000 0.810 165 A HN 0.224 nan 8.150 nan 0.000 0.445 166 L N -0.090 121.217 121.223 0.141 0.000 2.509 166 L HA 0.085 4.430 4.340 0.008 0.000 0.222 166 L C 1.881 178.870 176.870 0.199 0.000 1.123 166 L CA 0.958 55.884 54.840 0.144 0.000 0.856 166 L CB -0.806 41.297 42.059 0.073 0.000 0.985 166 L HN 0.478 nan 8.230 nan 0.000 0.456 167 N N 0.704 119.532 118.700 0.214 0.000 2.104 167 N HA -0.149 4.596 4.740 0.008 0.000 0.190 167 N C -0.844 174.754 175.510 0.147 0.000 1.024 167 N CA 1.577 54.748 53.050 0.201 0.000 0.853 167 N CB -0.717 37.877 38.487 0.179 0.000 1.008 167 N HN 0.142 nan 8.380 nan 0.000 0.424 168 P HA -0.045 nan 4.420 nan 0.000 0.225 168 P C 0.801 178.147 177.300 0.077 0.000 1.148 168 P CA 0.822 63.971 63.100 0.081 0.000 0.779 168 P CB 0.007 31.744 31.700 0.061 0.000 0.780 169 L N -2.663 118.616 121.223 0.092 0.000 2.554 169 L HA 0.149 4.494 4.340 0.008 0.000 0.226 169 L C 1.667 178.607 176.870 0.117 0.000 1.137 169 L CA 0.391 55.281 54.840 0.083 0.000 0.863 169 L CB -1.388 40.717 42.059 0.077 0.000 0.985 169 L HN 0.104 nan 8.230 nan 0.000 0.451 170 G N 1.580 110.468 108.800 0.145 0.000 2.614 170 G HA2 -0.325 3.640 3.960 0.008 0.000 0.303 170 G HA3 -0.325 3.640 3.960 0.008 0.000 0.303 170 G C -1.498 173.553 174.900 0.251 0.000 1.270 170 G CA 0.299 45.501 45.100 0.169 0.000 0.988 170 G HN 0.212 nan 8.290 nan 0.000 0.551 171 P HA 0.014 nan 4.420 nan 0.000 0.218 171 P C 1.894 179.468 177.300 0.456 0.000 1.146 171 P CA 2.023 65.363 63.100 0.400 0.000 0.813 171 P CB -0.140 31.634 31.700 0.124 0.000 0.778 172 S N -1.291 114.556 115.700 0.245 0.000 2.515 172 S HA 0.128 4.603 4.470 0.008 0.000 0.231 172 S C 1.073 175.869 174.600 0.326 0.000 0.987 172 S CA 0.318 58.624 58.200 0.177 0.000 0.936 172 S CB -0.571 62.647 63.200 0.029 0.000 0.766 172 S HN 0.163 nan 8.310 nan 0.000 0.528 173 A N 1.418 124.435 122.820 0.327 0.000 2.316 173 A HA 0.734 5.059 4.320 0.008 0.000 0.284 173 A C -0.284 177.433 177.584 0.222 0.000 1.115 173 A CA -0.408 51.756 52.037 0.212 0.000 0.812 173 A CB 0.456 19.549 19.000 0.156 0.000 1.064 173 A HN 0.429 nan 8.150 nan 0.000 0.489 174 M N 1.643 121.242 119.600 -0.001 0.000 2.464 174 M HA 0.716 5.201 4.480 0.008 0.000 0.308 174 M C -2.187 173.971 176.300 -0.237 0.000 1.127 174 M CA -0.458 54.809 55.300 -0.054 0.000 0.913 174 M CB 1.483 34.024 32.600 -0.097 0.000 1.689 174 M HN 0.573 nan 8.290 nan 0.000 0.445 175 F N 3.628 123.577 119.950 -0.003 0.000 2.460 175 F HA 0.350 4.883 4.527 0.011 0.000 0.341 175 F C -1.242 174.608 175.800 0.083 0.000 1.130 175 F CA -0.429 57.587 58.000 0.026 0.000 0.962 175 F CB 1.263 40.267 39.000 0.005 0.000 1.171 175 F HN 0.454 nan 8.300 nan 0.000 0.436 176 Y N 5.346 125.703 120.300 0.096 0.000 2.854 176 Y HA 0.500 5.055 4.550 0.009 0.000 0.330 176 Y C -0.680 175.332 175.900 0.187 0.000 1.037 176 Y CA -0.741 57.473 58.100 0.191 0.000 1.263 176 Y CB 0.445 38.998 38.460 0.155 0.000 1.120 176 Y HN 0.440 nan 8.280 nan 0.000 0.532 177 L N 5.868 127.218 121.223 0.211 0.000 2.399 177 L HA 0.326 4.671 4.340 0.008 0.000 0.257 177 L C 1.135 178.008 176.870 0.004 0.000 1.236 177 L CA -0.020 54.900 54.840 0.132 0.000 1.144 177 L CB 0.153 42.279 42.059 0.112 0.000 1.379 177 L HN 0.758 nan 8.230 nan 0.000 0.414 178 A N 1.552 124.215 122.820 -0.263 0.000 2.178 178 A HA 0.391 4.716 4.320 0.008 0.000 0.211 178 A C 1.416 178.828 177.584 -0.287 0.000 1.157 178 A CA 0.338 51.997 52.037 -0.631 0.000 0.780 178 A CB 0.103 18.644 19.000 -0.764 0.000 0.828 178 A HN 0.598 nan 8.150 nan 0.000 0.476 179 A N 0.260 122.994 122.820 -0.144 0.000 2.462 179 A HA 0.517 4.842 4.320 0.008 0.000 0.243 179 A C 0.661 178.132 177.584 -0.189 0.000 1.076 179 A CA 0.313 52.270 52.037 -0.135 0.000 0.773 179 A CB -0.105 18.832 19.000 -0.105 0.000 1.010 179 A HN 1.241 nan 8.150 nan 0.000 0.493 180 A N 2.986 125.701 122.820 -0.175 0.000 2.527 180 A HA 0.507 4.832 4.320 0.008 0.000 0.313 180 A C -0.008 177.445 177.584 -0.219 0.000 1.410 180 A CA -0.328 51.614 52.037 -0.158 0.000 1.060 180 A CB -0.515 18.413 19.000 -0.120 0.000 1.137 180 A HN 0.866 nan 8.150 nan 0.000 0.542 181 V N 3.190 122.940 119.914 -0.274 0.000 2.461 181 V HA 0.143 4.268 4.120 0.008 0.000 0.275 181 V C 0.862 176.842 176.094 -0.189 0.000 1.047 181 V CA -0.301 61.785 62.300 -0.358 0.000 0.955 181 V CB 1.213 32.791 31.823 -0.408 0.000 0.988 181 V HN 0.866 nan 8.190 nan 0.000 0.471 182 S N 3.262 118.871 115.700 -0.153 0.000 2.552 182 S HA 0.194 4.669 4.470 0.008 0.000 0.289 182 S C 1.159 175.734 174.600 -0.042 0.000 1.304 182 S CA 0.357 58.522 58.200 -0.058 0.000 1.063 182 S CB 0.779 63.972 63.200 -0.011 0.000 0.848 182 S HN 0.973 nan 8.310 nan 0.000 0.499 183 D N 0.863 121.257 120.400 -0.009 0.000 2.355 183 D HA 0.419 5.064 4.640 0.008 0.000 0.206 183 D C 0.232 176.564 176.300 0.054 0.000 1.010 183 D CA 0.594 54.596 54.000 0.004 0.000 0.875 183 D CB -0.154 40.648 40.800 0.003 0.000 0.966 183 D HN 0.626 nan 8.370 nan 0.000 0.512 184 F N 0.231 120.233 119.950 0.086 0.000 2.546 184 F HA 0.778 5.310 4.527 0.008 0.000 0.320 184 F C -0.570 175.373 175.800 0.239 0.000 1.076 184 F CA -1.499 56.592 58.000 0.151 0.000 0.928 184 F CB 1.330 40.383 39.000 0.088 0.000 1.189 184 F HN 0.403 nan 8.300 nan 0.000 0.465 185 Y N 0.042 120.351 120.300 0.015 0.000 2.689 185 Y HA 0.786 5.338 4.550 0.002 0.000 0.333 185 Y C -1.534 174.377 175.900 0.018 0.000 1.190 185 Y CA -3.020 55.094 58.100 0.022 0.000 1.063 185 Y CB 1.101 39.577 38.460 0.025 0.000 1.294 185 Y HN 0.679 nan 8.280 nan 0.000 0.466 186 V N 3.512 123.272 119.914 -0.258 0.000 2.326 186 V HA 0.449 4.574 4.120 0.008 0.000 0.281 186 V C -2.081 173.813 176.094 -0.334 0.000 1.015 186 V CA -1.405 60.696 62.300 -0.331 0.000 0.823 186 V CB 0.509 32.257 31.823 -0.125 0.000 1.009 186 V HN 0.753 nan 8.190 nan 0.000 0.436 203 L N 1.767 122.983 121.223 -0.013 0.000 2.281 203 L HA 0.625 4.970 4.340 0.008 0.000 0.285 203 L C 0.312 177.172 176.870 -0.016 0.000 1.074 203 L CA 0.511 55.341 54.840 -0.016 0.000 0.817 203 L CB 0.636 42.685 42.059 -0.016 0.000 1.168 203 L HN 0.617 nan 8.230 nan 0.000 0.434 204 Q N 6.306 126.094 119.800 -0.019 0.000 2.340 204 Q HA 0.644 4.989 4.340 0.008 0.000 0.259 204 Q C -0.993 174.993 176.000 -0.024 0.000 0.964 204 Q CA -0.180 55.612 55.803 -0.019 0.000 0.900 204 Q CB 0.980 29.707 28.738 -0.019 0.000 1.228 204 Q HN 0.755 nan 8.270 nan 0.000 0.449 205 I N 2.434 122.991 120.570 -0.022 0.000 2.466 205 I HA 0.612 4.787 4.170 0.008 0.000 0.289 205 I C -0.135 175.967 176.117 -0.026 0.000 1.026 205 I CA -0.916 60.369 61.300 -0.026 0.000 1.078 205 I CB 2.688 40.676 38.000 -0.020 0.000 1.249 205 I HN 0.729 nan 8.210 nan 0.000 0.429 206 T N 3.733 118.265 114.554 -0.037 0.000 2.928 206 T HA 0.782 5.137 4.350 0.008 0.000 0.296 206 T C -0.632 174.032 174.700 -0.061 0.000 1.000 206 T CA -0.847 61.229 62.100 -0.039 0.000 0.989 206 T CB 1.614 70.459 68.868 -0.037 0.000 1.005 206 T HN 0.417 nan 8.240 nan 0.000 0.442 207 M N 1.447 121.014 119.600 -0.055 0.000 2.644 207 M HA 0.772 5.257 4.480 0.008 0.000 0.304 207 M C -0.099 176.156 176.300 -0.074 0.000 1.215 207 M CA -1.076 54.172 55.300 -0.087 0.000 0.871 207 M CB 1.940 34.513 32.600 -0.044 0.000 1.740 207 M HN 0.763 nan 8.290 nan 0.000 0.464 208 K N 0.642 120.961 120.400 -0.134 0.000 2.185 208 K HA 0.861 5.186 4.320 0.008 0.000 0.269 208 K C -0.433 176.250 176.600 0.139 0.000 0.987 208 K CA -0.447 55.825 56.287 -0.026 0.000 0.865 208 K CB 0.842 33.296 32.500 -0.077 0.000 1.090 208 K HN 0.785 nan 8.250 nan 0.000 0.450 209 M N 0.735 120.408 119.600 0.121 0.000 2.291 209 M HA 0.658 5.143 4.480 0.008 0.000 0.324 209 M C 0.029 176.412 176.300 0.138 0.000 1.148 209 M CA -0.605 54.769 55.300 0.124 0.000 1.104 209 M CB 0.605 33.246 32.600 0.068 0.000 1.483 209 M HN 0.713 nan 8.290 nan 0.000 0.467 210 V N 3.319 123.286 119.914 0.089 0.000 2.443 210 V HA 0.277 4.402 4.120 0.008 0.000 0.272 210 V C -2.245 173.852 176.094 0.004 0.000 1.002 210 V CA -0.951 61.368 62.300 0.033 0.000 0.840 210 V CB 0.899 32.695 31.823 -0.046 0.000 1.042 210 V HN 0.921 nan 8.190 nan 0.000 0.446 211 P HA -0.234 nan 4.420 nan 0.000 0.218 211 P C 1.684 178.981 177.300 -0.005 0.000 1.154 211 P CA 1.473 64.585 63.100 0.020 0.000 0.872 211 P CB 0.336 32.061 31.700 0.040 0.000 0.790 212 K N -0.226 120.159 120.400 -0.025 0.000 2.280 212 K HA -0.095 4.230 4.320 0.008 0.000 0.202 212 K C 1.690 178.202 176.600 -0.146 0.000 1.047 212 K CA 0.772 57.006 56.287 -0.089 0.000 0.942 212 K CB -0.536 31.915 32.500 -0.080 0.000 0.739 212 K HN 0.123 nan 8.250 nan 0.000 0.457 213 L N 0.904 122.067 121.223 -0.099 0.000 2.622 213 L HA -0.091 4.254 4.340 0.008 0.000 0.233 213 L C 1.602 178.403 176.870 -0.115 0.000 1.156 213 L CA 0.377 55.156 54.840 -0.101 0.000 0.866 213 L CB -0.139 41.873 42.059 -0.079 0.000 0.980 213 L HN 0.250 nan 8.230 nan 0.000 0.448 214 L N -1.421 119.729 121.223 -0.121 0.000 2.408 214 L HA 0.071 4.416 4.340 0.008 0.000 0.215 214 L C 1.573 178.316 176.870 -0.212 0.000 1.081 214 L CA -0.056 54.717 54.840 -0.113 0.000 0.840 214 L CB 0.042 42.076 42.059 -0.043 0.000 1.002 214 L HN 0.248 nan 8.230 nan 0.000 0.468 215 S N 0.113 115.579 115.700 -0.390 0.000 2.632 215 S HA 0.391 4.866 4.470 0.008 0.000 0.267 215 S C -2.427 171.820 174.600 -0.589 0.000 1.276 215 S CA -1.199 56.520 58.200 -0.802 0.000 0.998 215 S CB 1.008 63.234 63.200 -1.623 0.000 0.953 215 S HN -0.156 nan 8.310 nan 0.000 0.547 216 P HA 0.345 nan 4.420 nan 0.000 0.274 216 P C -0.073 176.967 177.300 -0.432 0.000 1.246 216 P CA -0.556 62.265 63.100 -0.466 0.000 0.795 216 P CB 0.417 31.770 31.700 -0.580 0.000 1.006 217 L N 0.685 121.726 121.223 -0.303 0.000 2.749 217 L HA 0.046 4.391 4.340 0.008 0.000 0.242 217 L C 2.003 178.585 176.870 -0.480 0.000 1.103 217 L CA 0.118 54.741 54.840 -0.361 0.000 0.906 217 L CB -0.286 41.676 42.059 -0.161 0.000 1.228 217 L HN 0.161 nan 8.230 nan 0.000 0.517 218 V N -1.941 117.787 119.914 -0.309 0.000 2.828 218 V HA -0.233 3.892 4.120 0.008 0.000 0.260 218 V C 2.247 178.100 176.094 -0.402 0.000 1.101 218 V CA 1.774 63.882 62.300 -0.320 0.000 1.123 218 V CB -0.783 30.545 31.823 -0.825 0.000 0.704 218 V HN 0.440 nan 8.190 nan 0.000 0.493 219 K N 0.289 120.457 120.400 -0.388 0.000 2.211 219 K HA -0.154 4.171 4.320 0.008 0.000 0.203 219 K C 1.697 178.136 176.600 -0.269 0.000 1.050 219 K CA 1.462 57.596 56.287 -0.254 0.000 0.945 219 K CB -0.185 32.225 32.500 -0.151 0.000 0.732 219 K HN 0.539 nan 8.250 nan 0.000 0.451 220 D N -0.444 119.658 120.400 -0.497 0.000 2.264 220 D HA -0.158 4.487 4.640 0.008 0.000 0.208 220 D C 1.218 177.228 176.300 -0.484 0.000 0.966 220 D CA 0.828 54.486 54.000 -0.571 0.000 0.864 220 D CB 0.093 40.366 40.800 -0.878 0.000 0.933 220 D HN 0.425 nan 8.370 nan 0.000 0.499 221 W N 0.148 121.396 121.300 -0.086 0.000 2.842 221 W HA 0.434 5.100 4.660 0.009 0.000 0.267 221 W C 0.487 176.998 176.519 -0.013 0.000 1.219 221 W CA -0.221 57.094 57.345 -0.049 0.000 1.458 221 W CB 0.303 29.727 29.460 -0.061 0.000 1.006 221 W HN -0.195 nan 8.180 nan 0.000 0.603 222 A N 1.828 124.735 122.820 0.145 0.000 3.216 222 A HA 0.383 4.708 4.320 0.008 0.000 0.321 222 A C -1.490 176.150 177.584 0.094 0.000 1.042 222 A CA -0.821 51.314 52.037 0.164 0.000 0.838 222 A CB 0.185 19.359 19.000 0.291 0.000 1.136 222 A HN -0.189 nan 8.150 nan 0.000 0.483 223 P HA -0.123 nan 4.420 nan 0.000 0.228 223 P C 0.590 177.980 177.300 0.151 0.000 1.151 223 P CA 1.142 64.286 63.100 0.073 0.000 0.770 223 P CB 0.347 32.075 31.700 0.048 0.000 0.786 224 K N -0.942 119.578 120.400 0.200 0.000 2.358 224 K HA 0.291 4.616 4.320 0.008 0.000 0.197 224 K C 1.162 178.030 176.600 0.447 0.000 1.025 224 K CA -0.239 56.211 56.287 0.272 0.000 1.104 224 K CB 0.297 32.912 32.500 0.192 0.000 0.855 224 K HN 0.058 nan 8.250 nan 0.000 0.531 225 A N 1.115 124.183 122.820 0.414 0.000 2.346 225 A HA 0.261 4.586 4.320 0.008 0.000 0.252 225 A C -0.542 177.292 177.584 0.417 0.000 1.089 225 A CA -0.283 52.055 52.037 0.501 0.000 0.797 225 A CB -0.025 19.344 19.000 0.615 0.000 1.047 225 A HN 0.198 nan 8.150 nan 0.000 0.494 226 F N 1.665 121.668 119.950 0.087 0.000 2.375 226 F HA 0.514 5.047 4.527 0.009 0.000 0.362 226 F C -0.345 175.384 175.800 -0.118 0.000 1.129 226 F CA -0.978 56.764 58.000 -0.429 0.000 1.154 226 F CB 0.057 38.728 39.000 -0.548 0.000 1.205 226 F HN 0.312 nan 8.300 nan 0.000 0.513 227 I N 7.573 127.898 120.570 -0.407 0.000 2.354 227 I HA 0.359 4.534 4.170 0.008 0.000 0.292 227 I C -0.653 175.271 176.117 -0.322 0.000 0.989 227 I CA -0.539 60.635 61.300 -0.210 0.000 1.188 227 I CB 1.458 39.396 38.000 -0.103 0.000 1.342 227 I HN 0.342 nan 8.210 nan 0.000 0.457 228 I N 5.546 126.005 120.570 -0.185 0.000 2.436 228 I HA 0.354 4.529 4.170 0.008 0.000 0.289 228 I C -0.018 176.042 176.117 -0.094 0.000 1.010 228 I CA -0.185 61.002 61.300 -0.187 0.000 1.098 228 I CB 1.986 39.878 38.000 -0.181 0.000 1.266 228 I HN 0.586 nan 8.210 nan 0.000 0.434 229 S N 5.294 120.919 115.700 -0.125 0.000 2.532 229 S HA 0.731 5.206 4.470 0.008 0.000 0.301 229 S C -0.905 173.570 174.600 -0.208 0.000 1.083 229 S CA -0.638 57.517 58.200 -0.076 0.000 1.025 229 S CB 1.210 64.334 63.200 -0.126 0.000 1.056 229 S HN 0.318 nan 8.310 nan 0.000 0.494 230 F N 1.584 121.444 119.950 -0.151 0.000 2.436 230 F HA 0.563 5.094 4.527 0.007 0.000 0.340 230 F C 0.798 176.544 175.800 -0.090 0.000 1.113 230 F CA -0.793 57.128 58.000 -0.133 0.000 1.022 230 F CB 1.665 40.570 39.000 -0.160 0.000 1.128 230 F HN 0.328 nan 8.300 nan 0.000 0.466 231 K N 3.632 124.051 120.400 0.031 0.000 2.208 231 K HA 0.477 4.802 4.320 0.008 0.000 0.247 231 K C 0.373 176.998 176.600 0.041 0.000 0.953 231 K CA -0.592 55.708 56.287 0.022 0.000 0.837 231 K CB 2.136 34.631 32.500 -0.009 0.000 1.131 231 K HN 0.643 nan 8.250 nan 0.000 0.431 232 L N 0.626 121.868 121.223 0.031 0.000 2.298 232 L HA 0.045 4.390 4.340 0.008 0.000 0.209 232 L C 0.061 176.945 176.870 0.025 0.000 1.084 232 L CA 0.269 55.128 54.840 0.032 0.000 0.816 232 L CB -0.054 42.020 42.059 0.025 0.000 0.967 232 L HN 0.509 nan 8.230 nan 0.000 0.460 233 E N 0.770 120.980 120.200 0.017 0.000 2.568 233 E HA -0.103 4.252 4.350 0.008 0.000 0.262 233 E C 1.092 177.699 176.600 0.012 0.000 0.961 233 E CA 0.832 57.239 56.400 0.013 0.000 0.945 233 E CB 0.248 29.953 29.700 0.008 0.000 0.924 233 E HN 0.192 nan 8.360 nan 0.000 0.467 234 T N -1.878 112.684 114.554 0.012 0.000 3.054 234 T HA 0.068 4.423 4.350 0.008 0.000 0.255 234 T C 0.180 174.884 174.700 0.008 0.000 1.035 234 T CA -0.270 61.837 62.100 0.012 0.000 0.941 234 T CB 0.072 68.950 68.868 0.016 0.000 1.026 234 T HN 0.345 nan 8.240 nan 0.000 0.533 235 D N 2.257 122.661 120.400 0.005 0.000 2.295 235 D HA 0.332 4.977 4.640 0.008 0.000 0.248 235 D C -1.587 174.713 176.300 -0.001 0.000 1.154 235 D CA -2.355 51.647 54.000 0.003 0.000 0.857 235 D CB 1.744 42.546 40.800 0.003 0.000 1.117 235 D HN -0.115 nan 8.370 nan 0.000 0.468 236 P HA -0.250 nan 4.420 nan 0.000 0.214 236 P C 1.002 178.297 177.300 -0.007 0.000 1.169 236 P CA 2.178 65.275 63.100 -0.005 0.000 0.908 236 P CB 0.065 31.763 31.700 -0.003 0.000 0.791 237 A N -0.858 121.959 122.820 -0.005 0.000 1.873 237 A HA -0.236 4.089 4.320 0.008 0.000 0.218 237 A C 2.283 179.864 177.584 -0.006 0.000 1.193 237 A CA 1.981 54.015 52.037 -0.005 0.000 0.629 237 A CB -1.745 17.253 19.000 -0.003 0.000 0.826 237 A HN 0.114 nan 8.150 nan 0.000 0.447 238 I N -0.623 119.945 120.570 -0.004 0.000 2.127 238 I HA -0.238 3.937 4.170 0.008 0.000 0.241 238 I C 2.417 178.531 176.117 -0.005 0.000 1.075 238 I CA 1.395 62.693 61.300 -0.002 0.000 1.334 238 I CB -0.478 37.522 38.000 0.001 0.000 1.040 238 I HN 0.177 nan 8.210 nan 0.000 0.405 239 V N 1.233 121.142 119.914 -0.008 0.000 2.255 239 V HA -0.308 3.817 4.120 0.008 0.000 0.247 239 V C 2.328 178.410 176.094 -0.020 0.000 1.051 239 V CA 2.059 64.351 62.300 -0.014 0.000 1.018 239 V CB -0.434 31.378 31.823 -0.019 0.000 0.641 239 V HN 0.327 nan 8.190 nan 0.000 0.445 240 I N 0.060 120.618 120.570 -0.020 0.000 2.179 240 I HA -0.249 3.926 4.170 0.008 0.000 0.242 240 I C 2.488 178.591 176.117 -0.022 0.000 1.088 240 I CA 1.605 62.891 61.300 -0.024 0.000 1.357 240 I CB -0.500 37.489 38.000 -0.020 0.000 1.051 240 I HN 0.370 nan 8.210 nan 0.000 0.409 241 N N 0.539 119.230 118.700 -0.016 0.000 2.188 241 N HA -0.159 4.586 4.740 0.008 0.000 0.184 241 N C 2.015 177.517 175.510 -0.013 0.000 1.018 241 N CA 1.227 54.268 53.050 -0.015 0.000 0.858 241 N CB 0.003 38.484 38.487 -0.010 0.000 0.989 241 N HN 0.165 nan 8.380 nan 0.000 0.426 242 R N 0.975 121.470 120.500 -0.007 0.000 2.062 242 R HA 0.111 4.456 4.340 0.008 0.000 0.229 242 R C 2.164 178.467 176.300 0.005 0.000 1.128 242 R CA 1.372 57.474 56.100 0.003 0.000 0.960 242 R CB -0.874 29.432 30.300 0.010 0.000 0.855 242 R HN 0.182 nan 8.270 nan 0.000 0.432 243 A N 0.846 123.661 122.820 -0.008 0.000 1.883 243 A HA -0.181 4.144 4.320 0.008 0.000 0.217 243 A C 2.021 179.573 177.584 -0.052 0.000 1.186 243 A CA 1.489 53.513 52.037 -0.023 0.000 0.624 243 A CB -0.437 18.534 19.000 -0.048 0.000 0.822 243 A HN 0.155 nan 8.150 nan 0.000 0.444 244 R N -0.527 119.943 120.500 -0.049 0.000 2.105 244 R HA -0.160 4.185 4.340 0.008 0.000 0.239 244 R C 2.526 178.790 176.300 -0.059 0.000 1.135 244 R CA 1.953 58.018 56.100 -0.058 0.000 0.967 244 R CB -0.734 29.541 30.300 -0.042 0.000 0.861 244 R HN 0.644 nan 8.270 nan 0.000 0.442 245 K N 0.801 121.176 120.400 -0.042 0.000 2.031 245 K HA 0.091 4.416 4.320 0.008 0.000 0.205 245 K C 2.190 178.755 176.600 -0.057 0.000 1.049 245 K CA 1.326 57.584 56.287 -0.048 0.000 0.939 245 K CB -0.927 nan 32.500 nan 0.000 0.717 245 K HN 0.296 nan 8.250 nan 0.000 0.438 246 A N 0.960 123.782 122.820 0.003 0.000 1.940 246 A HA -0.006 4.319 4.320 0.008 0.000 0.219 246 A C 2.469 180.092 177.584 0.065 0.000 1.176 246 A CA 1.591 53.702 52.037 0.123 0.000 0.631 246 A CB -0.424 18.735 19.000 0.266 0.000 0.814 246 A HN 0.437 nan 8.150 nan 0.000 0.446 247 L N -1.044 120.098 121.223 -0.135 0.000 2.093 247 L HA -0.127 4.218 4.340 0.008 0.000 0.208 247 L C 2.688 179.465 176.870 -0.154 0.000 1.085 247 L CA 1.255 55.909 54.840 -0.310 0.000 0.755 247 L CB -0.385 41.486 42.059 -0.313 0.000 0.904 247 L HN 0.366 nan 8.230 nan 0.000 0.435 248 E N 0.307 120.438 120.200 -0.114 0.000 2.152 248 E HA -0.178 4.177 4.350 0.008 0.000 0.192 248 E C 2.104 178.631 176.600 -0.122 0.000 0.983 248 E CA 0.940 57.283 56.400 -0.095 0.000 0.818 248 E CB 0.149 29.800 29.700 -0.081 0.000 0.758 248 E HN 0.545 nan 8.360 nan 0.000 0.467 249 I N -0.646 119.803 120.570 -0.202 0.000 2.206 249 I HA -0.260 3.915 4.170 0.008 0.000 0.239 249 I C 1.745 177.656 176.117 -0.343 0.000 1.078 249 I CA 1.151 62.236 61.300 -0.359 0.000 1.367 249 I CB -0.140 37.470 38.000 -0.649 0.000 1.078 249 I HN -0.021 nan 8.210 nan 0.000 0.413 250 Y N 1.333 121.658 120.300 0.042 0.000 2.457 250 Y HA 0.037 4.590 4.550 0.004 0.000 0.292 250 Y C 1.044 176.997 175.900 0.088 0.000 1.125 250 Y CA 0.047 58.189 58.100 0.070 0.000 1.254 250 Y CB -0.253 38.283 38.460 0.127 0.000 1.012 250 Y HN 0.297 nan 8.280 nan 0.000 0.555 251 Q N 0.291 120.191 119.800 0.167 0.000 2.503 251 Q HA -0.200 4.145 4.340 0.008 0.000 0.267 251 Q C -0.145 175.925 176.000 0.116 0.000 1.030 251 Q CA 1.084 56.939 55.803 0.085 0.000 1.041 251 Q CB -2.478 26.302 28.738 0.070 0.000 1.406 251 Q HN 0.722 nan 8.270 nan 0.000 0.524 252 H N -1.683 117.386 119.070 -0.001 0.000 2.408 252 H HA 0.398 4.958 4.556 0.008 0.000 0.345 252 H C 0.954 176.216 175.328 -0.109 0.000 1.547 252 H CA -0.070 55.930 56.048 -0.081 0.000 1.447 252 H CB 0.460 30.149 29.762 -0.122 0.000 1.686 252 H HN -0.113 nan 8.280 nan 0.000 0.625 253 Q N -0.460 119.224 119.800 -0.193 0.000 2.390 253 Q HA 0.277 4.622 4.340 0.008 0.000 0.216 253 Q C -0.005 175.823 176.000 -0.287 0.000 0.916 253 Q CA 0.511 56.149 55.803 -0.275 0.000 0.911 253 Q CB 0.833 29.304 28.738 -0.446 0.000 1.035 253 Q HN 0.432 nan 8.270 nan 0.000 0.541 254 V N -0.048 119.672 119.914 -0.323 0.000 2.925 254 V HA 0.593 4.718 4.120 0.008 0.000 0.311 254 V C -0.926 175.055 176.094 -0.189 0.000 1.104 254 V CA -1.038 61.113 62.300 -0.249 0.000 0.954 254 V CB 2.470 34.120 31.823 -0.289 0.000 1.022 254 V HN -0.217 nan 8.190 nan 0.000 0.427 255 V N 3.419 123.218 119.914 -0.191 0.000 2.588 255 V HA 0.637 4.762 4.120 0.008 0.000 0.304 255 V C -0.541 175.375 176.094 -0.297 0.000 1.042 255 V CA -0.557 61.624 62.300 -0.198 0.000 0.877 255 V CB 2.071 33.833 31.823 -0.102 0.000 0.996 255 V HN 0.636 nan 8.190 nan 0.000 0.425 256 V N 3.298 122.907 119.914 -0.509 0.000 2.604 256 V HA 0.971 5.096 4.120 0.008 0.000 0.305 256 V C 0.075 175.939 176.094 -0.384 0.000 1.043 256 V CA -0.323 61.637 62.300 -0.566 0.000 0.888 256 V CB 1.785 32.953 31.823 -1.090 0.000 0.995 256 V HN 1.092 nan 8.190 nan 0.000 0.429 257 A N 3.672 126.384 122.820 -0.179 0.000 2.572 257 A HA 0.783 5.108 4.320 0.008 0.000 0.295 257 A C -1.052 176.528 177.584 -0.008 0.000 1.072 257 A CA -0.792 51.212 52.037 -0.056 0.000 0.691 257 A CB 1.492 20.465 19.000 -0.045 0.000 1.291 257 A HN 0.785 nan 8.150 nan 0.000 0.404 258 N N 0.513 119.232 118.700 0.032 0.000 2.422 258 N HA 0.642 5.387 4.740 0.008 0.000 0.266 258 N C -0.551 174.972 175.510 0.022 0.000 1.007 258 N CA -0.075 52.997 53.050 0.035 0.000 0.941 258 N CB 1.012 39.531 38.487 0.052 0.000 1.115 258 N HN 0.602 nan 8.380 nan 0.000 0.492 267 V N 2.461 122.386 119.914 0.019 0.000 2.439 267 V HA 0.665 4.790 4.120 0.008 0.000 0.282 267 V C -0.171 175.922 176.094 -0.002 0.000 1.039 267 V CA -0.644 61.666 62.300 0.016 0.000 0.913 267 V CB 1.238 33.080 31.823 0.032 0.000 0.983 267 V HN 0.995 nan 8.190 nan 0.000 0.460 268 L N 7.135 128.346 121.223 -0.020 0.000 2.287 268 L HA 0.608 4.953 4.340 0.008 0.000 0.287 268 L C -0.488 176.344 176.870 -0.064 0.000 1.022 268 L CA 0.246 55.067 54.840 -0.032 0.000 0.814 268 L CB 1.013 43.054 42.059 -0.030 0.000 1.217 268 L HN 0.523 nan 8.230 nan 0.000 0.420 269 I N 5.963 126.502 120.570 -0.052 0.000 2.339 269 I HA 0.442 4.617 4.170 0.008 0.000 0.290 269 I C -0.799 175.283 176.117 -0.058 0.000 0.994 269 I CA -0.719 60.538 61.300 -0.072 0.000 1.191 269 I CB 1.623 39.603 38.000 -0.034 0.000 1.343 269 I HN 0.268 nan 8.210 nan 0.000 0.458 270 V N 4.856 124.719 119.914 -0.085 0.000 2.540 270 V HA 0.605 4.730 4.120 0.008 0.000 0.302 270 V C 0.186 176.233 176.094 -0.078 0.000 1.035 270 V CA -0.459 61.800 62.300 -0.068 0.000 0.873 270 V CB 1.877 33.657 31.823 -0.071 0.000 0.992 270 V HN 0.876 nan 8.190 nan 0.000 0.428 271 T N 0.372 114.896 114.554 -0.049 0.000 2.858 271 T HA 0.434 4.789 4.350 0.008 0.000 0.285 271 T C 0.865 175.539 174.700 -0.043 0.000 1.052 271 T CA -0.389 61.682 62.100 -0.048 0.000 1.009 271 T CB 1.833 70.705 68.868 0.007 0.000 1.241 271 T HN 0.685 nan 8.240 nan 0.000 0.542 272 K N 0.165 120.542 120.400 -0.038 0.000 2.280 272 K HA -0.075 4.250 4.320 0.008 0.000 0.202 272 K C 0.364 176.957 176.600 -0.011 0.000 1.047 272 K CA 1.888 58.156 56.287 -0.031 0.000 0.942 272 K CB -0.430 32.056 32.500 -0.022 0.000 0.739 272 K HN 0.703 nan 8.250 nan 0.000 0.457 273 D N 0.153 120.556 120.400 0.004 0.000 2.620 273 D HA 0.054 4.699 4.640 0.008 0.000 0.260 273 D C -0.421 175.887 176.300 0.013 0.000 1.367 273 D CA -0.441 53.565 54.000 0.010 0.000 0.805 273 D CB 0.381 41.194 40.800 0.021 0.000 1.096 273 D HN 0.217 nan 8.370 nan 0.000 0.488 274 S N -0.563 115.142 115.700 0.009 0.000 2.615 274 S HA 0.674 5.149 4.470 0.008 0.000 0.269 274 S C -1.616 172.984 174.600 0.000 0.000 1.161 274 S CA -1.016 57.191 58.200 0.011 0.000 0.817 274 S CB 2.083 65.298 63.200 0.026 0.000 1.131 274 S HN 0.252 nan 8.310 nan 0.000 0.467 275 E N 0.076 120.277 120.200 0.002 0.000 2.349 275 E HA 0.505 4.860 4.350 0.008 0.000 0.290 275 E C -1.642 174.958 176.600 0.000 0.000 0.901 275 E CA -0.802 55.594 56.400 -0.006 0.000 0.800 275 E CB 1.509 31.203 29.700 -0.011 0.000 1.303 275 E HN 0.491 nan 8.360 nan 0.000 0.397 276 T N 3.099 117.653 114.554 -0.001 0.000 2.807 276 T HA 0.370 4.725 4.350 0.008 0.000 0.279 276 T C -0.594 174.107 174.700 0.001 0.000 0.993 276 T CA -0.853 61.250 62.100 0.006 0.000 0.970 276 T CB 1.186 70.063 68.868 0.015 0.000 0.950 276 T HN 0.301 nan 8.240 nan 0.000 0.441 277 K N 3.401 123.804 120.400 0.004 0.000 2.316 277 K HA 0.472 4.797 4.320 0.008 0.000 0.267 277 K C -0.530 176.075 176.600 0.009 0.000 1.025 277 K CA -0.542 55.748 56.287 0.004 0.000 0.896 277 K CB 1.361 33.863 32.500 0.004 0.000 1.124 277 K HN 0.426 nan 8.250 nan 0.000 0.451 278 L N 2.853 124.082 121.223 0.011 0.000 2.375 278 L HA 0.589 4.934 4.340 0.008 0.000 0.271 278 L C 0.042 176.920 176.870 0.015 0.000 1.107 278 L CA -0.651 54.198 54.840 0.015 0.000 0.806 278 L CB 0.894 42.965 42.059 0.020 0.000 1.146 278 L HN 0.474 nan 8.230 nan 0.000 0.447 279 L N 2.756 123.988 121.223 0.014 0.000 2.422 279 L HA 0.660 5.005 4.340 0.008 0.000 0.264 279 L C -1.000 175.877 176.870 0.013 0.000 0.984 279 L CA -0.732 54.116 54.840 0.013 0.000 0.819 279 L CB 1.781 43.846 42.059 0.012 0.000 1.330 279 L HN 0.499 nan 8.230 nan 0.000 0.410 280 L N 2.725 123.956 121.223 0.013 0.000 2.260 280 L HA 0.778 5.123 4.340 0.008 0.000 0.289 280 L C 1.055 177.931 176.870 0.011 0.000 1.057 280 L CA 0.042 54.889 54.840 0.012 0.000 0.811 280 L CB 0.918 42.985 42.059 0.013 0.000 1.184 280 L HN 1.106 nan 8.230 nan 0.000 0.429 281 S N 2.832 118.538 115.700 0.010 0.000 2.528 281 S HA 0.462 4.937 4.470 0.008 0.000 0.277 281 S C 1.301 175.906 174.600 0.009 0.000 1.297 281 S CA 0.140 58.345 58.200 0.009 0.000 1.052 281 S CB 0.280 nan 63.200 nan 0.000 0.917 281 S HN 0.849 nan 8.310 nan 0.000 0.492 282 E N 1.711 121.916 120.200 0.009 0.000 2.219 282 E HA -0.084 4.271 4.350 0.008 0.000 0.198 282 E C 1.941 178.546 176.600 0.009 0.000 0.998 282 E CA 2.301 58.706 56.400 0.009 0.000 0.818 282 E CB -1.603 nan 29.700 nan 0.000 0.741 282 E HN 1.035 nan 8.360 nan 0.000 0.477 283 E N -0.219 119.985 120.200 0.008 0.000 2.072 283 E HA -0.013 4.342 4.350 0.008 0.000 0.191 283 E C 2.235 178.840 176.600 0.008 0.000 0.985 283 E CA 2.098 58.502 56.400 0.008 0.000 0.801 283 E CB -1.111 28.593 29.700 0.008 0.000 0.750 283 E HN 0.893 nan 8.360 nan 0.000 0.452 284 E N -0.038 120.167 120.200 0.008 0.000 2.107 284 E HA 0.172 4.527 4.350 0.008 0.000 0.191 284 E C 2.465 179.070 176.600 0.008 0.000 0.982 284 E CA 1.999 58.404 56.400 0.008 0.000 0.809 284 E CB -1.329 28.375 29.700 0.007 0.000 0.756 284 E HN 1.135 nan 8.360 nan 0.000 0.459 285 I N 1.509 122.084 120.570 0.009 0.000 2.127 285 I HA 0.014 4.189 4.170 0.008 0.000 0.241 285 I C 2.770 178.892 176.117 0.010 0.000 1.075 285 I CA 3.145 64.451 61.300 0.010 0.000 1.334 285 I CB -1.841 36.166 38.000 0.010 0.000 1.040 285 I HN 0.651 nan 8.210 nan 0.000 0.405 286 E N 0.907 121.113 120.200 0.010 0.000 2.153 286 E HA -0.161 4.194 4.350 0.008 0.000 0.194 286 E C 2.328 178.934 176.600 0.011 0.000 0.988 286 E CA 2.082 58.489 56.400 0.010 0.000 0.811 286 E CB -1.209 nan 29.700 nan 0.000 0.746 286 E HN 1.085 nan 8.360 nan 0.000 0.466 287 K N -0.300 120.107 120.400 0.011 0.000 2.525 287 K HA 0.396 4.721 4.320 0.008 0.000 0.192 287 K C 1.802 178.410 176.600 0.012 0.000 1.029 287 K CA 1.031 57.325 56.287 0.011 0.000 1.029 287 K CB -1.079 31.427 32.500 0.010 0.000 0.814 287 K HN 1.616 nan 8.250 nan 0.000 0.503 288 G N -1.886 106.921 108.800 0.011 0.000 2.212 288 G HA2 0.157 4.122 3.960 0.008 0.000 0.255 288 G HA3 0.157 4.122 3.960 0.008 0.000 0.255 288 G C 0.216 175.121 174.900 0.008 0.000 1.062 288 G CA 0.353 45.460 45.100 0.011 0.000 0.815 288 G HN 1.524 nan 8.290 nan 0.000 0.497 289 V N -1.358 118.560 119.914 0.006 0.000 2.407 289 V HA 0.923 5.048 4.120 0.008 0.000 0.278 289 V C 0.377 176.472 176.094 0.002 0.000 1.037 289 V CA 0.395 62.697 62.300 0.002 0.000 0.900 289 V CB 0.908 32.733 31.823 0.002 0.000 0.983 289 V HN 1.351 nan 8.190 nan 0.000 0.459 290 E N 3.125 123.323 120.200 -0.003 0.000 2.277 290 E HA 0.521 4.876 4.350 0.008 0.000 0.274 290 E C 0.734 177.332 176.600 -0.004 0.000 1.022 290 E CA -0.017 56.383 56.400 -0.001 0.000 0.853 290 E CB 1.727 31.425 29.700 -0.004 0.000 1.086 290 E HN 1.125 nan 8.360 nan 0.000 0.397 291 I N 0.433 121.008 120.570 0.007 0.000 2.567 291 I HA -0.107 4.068 4.170 0.008 0.000 0.257 291 I C 1.734 177.858 176.117 0.013 0.000 1.184 291 I CA 1.471 62.780 61.300 0.014 0.000 1.451 291 I CB 0.030 38.047 38.000 0.028 0.000 1.089 291 I HN 0.717 nan 8.210 nan 0.000 0.441 292 E N 0.549 120.750 120.200 0.003 0.000 2.150 292 E HA -0.204 4.151 4.350 0.008 0.000 0.193 292 E C 2.038 178.587 176.600 -0.085 0.000 0.985 292 E CA 1.143 57.536 56.400 -0.011 0.000 0.814 292 E CB -0.220 29.459 29.700 -0.035 0.000 0.752 292 E HN 0.572 nan 8.360 nan 0.000 0.466 293 E N 0.419 120.569 120.200 -0.083 0.000 2.110 293 E HA -0.162 4.193 4.350 0.008 0.000 0.193 293 E C 1.680 178.226 176.600 -0.090 0.000 0.988 293 E CA 1.032 57.367 56.400 -0.109 0.000 0.804 293 E CB -0.006 29.654 29.700 -0.068 0.000 0.745 293 E HN 0.194 nan 8.360 nan 0.000 0.458 294 K N 0.210 120.584 120.400 -0.044 0.000 2.243 294 K HA 0.017 4.342 4.320 0.008 0.000 0.201 294 K C 2.073 178.668 176.600 -0.009 0.000 1.051 294 K CA 0.546 56.821 56.287 -0.020 0.000 0.970 294 K CB 0.131 32.631 32.500 -0.000 0.000 0.755 294 K HN 0.114 nan 8.250 nan 0.000 0.465 295 I N 0.746 121.318 120.570 0.002 0.000 2.163 295 I HA -0.255 3.920 4.170 0.008 0.000 0.240 295 I C 2.183 178.307 176.117 0.013 0.000 1.081 295 I CA 1.066 62.400 61.300 0.057 0.000 1.353 295 I CB -0.239 37.855 38.000 0.156 0.000 1.054 295 I HN -0.102 nan 8.210 nan 0.000 0.407 296 V N 0.898 120.715 119.914 -0.162 0.000 2.407 296 V HA -0.328 3.797 4.120 0.008 0.000 0.248 296 V C 2.139 178.113 176.094 -0.199 0.000 1.055 296 V CA 2.342 64.389 62.300 -0.422 0.000 1.049 296 V CB -0.676 30.612 31.823 -0.891 0.000 0.662 296 V HN 0.484 nan 8.190 nan 0.000 0.455 297 D N 0.172 120.506 120.400 -0.111 0.000 2.097 297 D HA -0.218 4.426 4.640 0.008 0.000 0.195 297 D C 2.135 178.456 176.300 0.035 0.000 0.989 297 D CA 1.494 55.477 54.000 -0.028 0.000 0.827 297 D CB -0.254 40.534 40.800 -0.020 0.000 0.966 297 D HN 0.365 nan 8.370 nan 0.000 0.456 298 N N -0.212 118.515 118.700 0.044 0.000 2.244 298 N HA -0.125 4.620 4.740 0.008 0.000 0.183 298 N C 1.674 177.265 175.510 0.136 0.000 1.016 298 N CA 0.593 53.690 53.050 0.078 0.000 0.866 298 N CB -0.085 38.441 38.487 0.066 0.000 0.980 298 N HN 0.177 nan 8.380 nan 0.000 0.430 299 L N 1.687 123.013 121.223 0.171 0.000 2.109 299 L HA 0.013 4.358 4.340 0.008 0.000 0.207 299 L C 2.626 179.698 176.870 0.337 0.000 1.086 299 L CA 1.144 56.166 54.840 0.304 0.000 0.760 299 L CB -1.101 41.184 42.059 0.377 0.000 0.910 299 L HN 0.260 nan 8.230 nan 0.000 0.437 300 Q N -0.479 119.480 119.800 0.265 0.000 2.084 300 Q HA -0.203 4.142 4.340 0.008 0.000 0.202 300 Q C 2.280 178.434 176.000 0.256 0.000 0.978 300 Q CA 2.160 58.170 55.803 0.346 0.000 0.844 300 Q CB 0.067 28.975 28.738 0.284 0.000 0.898 300 Q HN 0.626 nan 8.270 nan 0.000 0.426 301 S N -0.249 115.550 115.700 0.165 0.000 2.402 301 S HA -0.090 4.385 4.470 0.008 0.000 0.229 301 S C 1.880 176.534 174.600 0.091 0.000 1.021 301 S CA 0.661 58.926 58.200 0.109 0.000 0.974 301 S CB -0.264 62.986 63.200 0.083 0.000 0.800 301 S HN 0.346 nan 8.310 nan 0.000 0.484 302 R N -0.174 120.398 120.500 0.120 0.000 2.092 302 R HA -0.051 4.294 4.340 0.008 0.000 0.231 302 R C 2.476 178.670 176.300 -0.176 0.000 1.119 302 R CA 1.434 57.583 56.100 0.082 0.000 0.970 302 R CB -0.527 29.931 30.300 0.263 0.000 0.864 302 R HN 0.531 nan 8.270 nan 0.000 0.440 303 H N 0.566 119.406 119.070 -0.384 0.000 2.353 303 H HA -0.035 4.526 4.556 0.009 0.000 0.300 303 H C 1.668 176.869 175.328 -0.211 0.000 1.090 303 H CA 1.863 57.537 56.048 -0.624 0.000 1.327 303 H CB -0.263 29.435 29.762 -0.107 0.000 1.383 303 H HN -0.016 nan 8.280 nan 0.000 0.508 304 T N 0.384 114.903 114.554 -0.058 0.000 2.720 304 T HA -0.170 4.185 4.350 0.008 0.000 0.268 304 T C 2.192 176.856 174.700 -0.059 0.000 1.037 304 T CA 1.688 63.734 62.100 -0.090 0.000 1.144 304 T CB -0.674 68.180 68.868 -0.023 0.000 0.864 304 T HN 0.524 nan 8.240 nan 0.000 0.444 305 A N 0.673 123.482 122.820 -0.017 0.000 1.930 305 A HA 0.014 4.339 4.320 0.008 0.000 0.217 305 A C 2.002 179.606 177.584 0.033 0.000 1.175 305 A CA 1.172 53.215 52.037 0.011 0.000 0.627 305 A CB -0.914 18.112 19.000 0.043 0.000 0.815 305 A HN 0.488 nan 8.150 nan 0.000 0.443 306 F N 0.573 120.437 119.950 -0.144 0.000 2.171 306 F HA 0.016 4.548 4.527 0.008 0.000 0.300 306 F C 1.031 176.803 175.800 -0.046 0.000 1.090 306 F CA 0.468 58.417 58.000 -0.086 0.000 1.293 306 F CB -0.169 38.693 39.000 -0.231 0.000 1.013 306 F HN 0.098 nan 8.300 nan 0.000 0.486 307 I N 0.000 120.554 120.570 -0.026 0.000 2.984 307 I HA 0.000 4.175 4.170 0.008 0.000 0.288 307 I CA 0.000 61.231 61.300 -0.116 0.000 1.566 307 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494