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 1ire_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGVYDVGGT DGLGPINRPA DEPVFRAEWE KVAFAMFPAT FRAGFMGLDE DATA SEQUENCE FRFGIEQMNP AEYLESPYYW HWIRTYIHHG VRTGKIDLEE LERRTQYYRE DATA SEQUENCE NPDAPLPEHE QKPELIEFVN QAVYGGLPAS REVDRPPKFK EGDVVRFSTA DATA SEQUENCE SPKGHARRAR YVRGKTGTVV KHHGAYIYPD TAGNGLGECP EHLYTVRFTA DATA SEQUENCE QELWGPEGDP NSSVYYDCWE PYIELVDT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.396 176.300 0.160 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.745 32.600 0.241 0.000 1.302 2 N N 1.017 119.773 118.700 0.094 0.000 3.243 2 N HA 0.308 5.044 4.740 -0.006 0.000 0.310 2 N C 0.070 175.613 175.510 0.056 0.000 1.313 2 N CA -0.278 52.798 53.050 0.044 0.000 1.204 2 N CB 0.472 38.970 38.487 0.018 0.000 1.483 2 N HN 0.730 nan 8.380 nan 0.000 0.553 3 G N -0.608 108.275 108.800 0.138 0.000 2.507 3 G HA2 0.144 4.100 3.960 -0.006 0.000 0.271 3 G HA3 0.144 4.100 3.960 -0.006 0.000 0.271 3 G C 1.176 176.059 174.900 -0.028 0.000 1.189 3 G CA -0.591 44.607 45.100 0.164 0.000 0.859 3 G HN 0.127 nan 8.290 nan 0.000 0.542 4 V N 1.371 121.286 119.914 0.002 0.000 2.594 4 V HA -0.207 3.909 4.120 -0.006 0.000 0.253 4 V C 2.304 178.344 176.094 -0.090 0.000 1.069 4 V CA 2.109 64.389 62.300 -0.032 0.000 1.082 4 V CB -1.342 30.499 31.823 0.029 0.000 0.680 4 V HN 0.840 nan 8.190 nan 0.000 0.469 5 Y N 1.252 121.426 120.300 -0.209 0.000 2.298 5 Y HA -0.166 4.380 4.550 -0.006 0.000 0.287 5 Y C 1.305 177.215 175.900 0.017 0.000 1.164 5 Y CA 1.214 59.134 58.100 -0.299 0.000 1.229 5 Y CB -0.658 37.432 38.460 -0.617 0.000 0.977 5 Y HN 0.346 nan 8.280 nan 0.000 0.538 6 D N 1.787 121.508 120.400 -1.132 0.000 2.600 6 D HA 0.006 4.643 4.640 -0.006 0.000 0.226 6 D C 1.253 177.426 176.300 -0.212 0.000 1.119 6 D CA 0.354 53.916 54.000 -0.729 0.000 1.051 6 D CB 0.213 40.555 40.800 -0.763 0.000 1.106 6 D HN 0.347 nan 8.370 nan 0.000 0.491 7 V N 1.087 120.968 119.914 -0.054 0.000 3.461 7 V HA 0.317 4.434 4.120 -0.006 0.000 0.267 7 V C 1.272 177.375 176.094 0.016 0.000 1.186 7 V CA 0.200 62.511 62.300 0.019 0.000 1.154 7 V CB -0.803 31.070 31.823 0.083 0.000 0.802 7 V HN 0.368 nan 8.190 nan 0.000 0.474 8 G N 0.628 109.458 108.800 0.050 0.000 2.192 8 G HA2 0.409 4.365 3.960 -0.006 0.000 0.258 8 G HA3 0.409 4.365 3.960 -0.006 0.000 0.258 8 G C 1.176 176.015 174.900 -0.102 0.000 1.185 8 G CA 0.485 45.546 45.100 -0.065 0.000 0.976 8 G HN 1.621 nan 8.290 nan 0.000 0.446 9 G N 1.982 110.665 108.800 -0.195 0.000 2.195 9 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.246 9 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.246 9 G C 0.656 175.447 174.900 -0.182 0.000 0.984 9 G CA 0.380 45.322 45.100 -0.263 0.000 0.633 9 G HN 1.054 nan 8.290 nan 0.000 0.525 10 T N 2.435 116.931 114.554 -0.097 0.000 2.916 10 T HA 0.458 4.805 4.350 -0.006 0.000 0.303 10 T C -0.053 174.589 174.700 -0.096 0.000 1.025 10 T CA 0.254 62.315 62.100 -0.064 0.000 1.142 10 T CB 1.210 70.064 68.868 -0.023 0.000 0.947 10 T HN 0.261 nan 8.240 nan 0.000 0.544 11 D N 0.994 121.344 120.400 -0.082 0.000 2.268 11 D HA 0.495 5.132 4.640 -0.006 0.000 0.249 11 D C 1.254 177.524 176.300 -0.050 0.000 1.008 11 D CA 0.130 54.080 54.000 -0.085 0.000 0.939 11 D CB 1.463 42.212 40.800 -0.085 0.000 1.170 11 D HN 0.762 nan 8.370 nan 0.000 0.468 12 G N 0.336 109.107 108.800 -0.048 0.000 2.148 12 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.254 12 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.254 12 G C 0.807 175.696 174.900 -0.019 0.000 0.981 12 G CA -0.066 45.017 45.100 -0.030 0.000 0.670 12 G HN 0.385 nan 8.290 nan 0.000 0.528 13 L N 0.574 121.785 121.223 -0.020 0.000 2.478 13 L HA 0.482 4.819 4.340 -0.006 0.000 0.223 13 L C 1.875 178.741 176.870 -0.008 0.000 1.140 13 L CA 1.878 56.715 54.840 -0.005 0.000 0.842 13 L CB -0.947 41.113 42.059 0.002 0.000 0.953 13 L HN 1.636 nan 8.230 nan 0.000 0.452 14 G N -0.436 108.353 108.800 -0.018 0.000 2.661 14 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.685 14 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.685 14 G C -2.281 172.606 174.900 -0.022 0.000 1.298 14 G CA -0.566 44.523 45.100 -0.018 0.000 0.855 14 G HN 0.114 nan 8.290 nan 0.000 0.560 15 P HA 0.514 nan 4.420 nan 0.000 0.274 15 P C 0.272 177.559 177.300 -0.022 0.000 1.231 15 P CA -0.386 62.700 63.100 -0.023 0.000 0.790 15 P CB 0.619 32.306 31.700 -0.021 0.000 0.951 16 I N 2.006 122.562 120.570 -0.025 0.000 2.556 16 I HA -0.018 4.149 4.170 -0.006 0.000 0.284 16 I C 1.029 177.131 176.117 -0.025 0.000 1.114 16 I CA -0.025 61.260 61.300 -0.025 0.000 1.418 16 I CB -0.076 37.907 38.000 -0.028 0.000 1.394 16 I HN 0.372 nan 8.210 nan 0.000 0.552 17 N N 6.904 125.588 118.700 -0.026 0.000 2.462 17 N HA 0.250 4.987 4.740 -0.006 0.000 0.242 17 N C -0.718 174.771 175.510 -0.034 0.000 1.010 17 N CA -0.419 52.615 53.050 -0.026 0.000 0.939 17 N CB 0.491 38.964 38.487 -0.022 0.000 1.127 17 N HN 0.495 nan 8.380 nan 0.000 0.509 18 R N 4.072 124.552 120.500 -0.034 0.000 2.521 18 R HA 0.443 4.779 4.340 -0.006 0.000 0.295 18 R C -2.450 173.828 176.300 -0.038 0.000 1.183 18 R CA -1.330 54.745 56.100 -0.040 0.000 0.957 18 R CB 0.626 30.902 30.300 -0.040 0.000 1.171 18 R HN 0.457 nan 8.270 nan 0.000 0.494 19 P HA 0.166 nan 4.420 nan 0.000 0.272 19 P C 0.270 177.547 177.300 -0.039 0.000 1.230 19 P CA -0.249 62.829 63.100 -0.036 0.000 0.788 19 P CB 1.109 32.785 31.700 -0.039 0.000 0.949 20 A N 0.555 123.355 122.820 -0.034 0.000 1.978 20 A HA -0.091 4.225 4.320 -0.006 0.000 0.220 20 A C 0.779 178.339 177.584 -0.040 0.000 1.170 20 A CA 1.776 53.793 52.037 -0.033 0.000 0.636 20 A CB -0.579 18.405 19.000 -0.027 0.000 0.810 20 A HN 0.684 nan 8.150 nan 0.000 0.448 21 D N -2.623 117.752 120.400 -0.043 0.000 2.622 21 D HA 0.460 5.097 4.640 -0.006 0.000 0.255 21 D C -1.406 174.860 176.300 -0.057 0.000 1.246 21 D CA -0.107 53.862 54.000 -0.051 0.000 0.795 21 D CB 1.058 41.831 40.800 -0.045 0.000 1.369 21 D HN 0.437 nan 8.370 nan 0.000 0.425 22 E N 0.117 120.274 120.200 -0.072 0.000 2.401 22 E HA 0.567 4.914 4.350 -0.006 0.000 0.280 22 E C -2.735 173.805 176.600 -0.100 0.000 1.039 22 E CA -1.426 54.926 56.400 -0.080 0.000 0.814 22 E CB 1.769 31.415 29.700 -0.091 0.000 1.275 22 E HN 0.190 nan 8.360 nan 0.000 0.448 23 P HA 0.134 nan 4.420 nan 0.000 0.276 23 P C 0.850 178.025 177.300 -0.208 0.000 1.252 23 P CA -0.614 62.413 63.100 -0.121 0.000 0.802 23 P CB 1.455 33.111 31.700 -0.074 0.000 1.035 24 V N 0.011 119.739 119.914 -0.310 0.000 2.343 24 V HA -0.132 3.985 4.120 -0.006 0.000 0.247 24 V C 0.898 176.526 176.094 -0.777 0.000 1.051 24 V CA 1.550 63.487 62.300 -0.606 0.000 1.036 24 V CB -0.892 30.449 31.823 -0.804 0.000 0.654 24 V HN 0.427 nan 8.190 nan 0.000 0.451 25 F N -0.691 119.159 119.950 -0.166 0.000 2.427 25 F HA 0.481 5.004 4.527 -0.006 0.000 0.348 25 F C 1.155 176.852 175.800 -0.172 0.000 1.125 25 F CA -0.719 57.159 58.000 -0.203 0.000 0.989 25 F CB 1.402 40.258 39.000 -0.241 0.000 1.165 25 F HN -0.251 nan 8.300 nan 0.000 0.442 26 R N 1.926 122.413 120.500 -0.022 0.000 2.236 26 R HA 0.360 4.696 4.340 -0.006 0.000 0.208 26 R C 0.163 176.433 176.300 -0.050 0.000 1.036 26 R CA 0.417 56.492 56.100 -0.042 0.000 1.001 26 R CB 0.204 30.481 30.300 -0.038 0.000 0.896 26 R HN 0.598 nan 8.270 nan 0.000 0.464 27 A N -0.157 122.577 122.820 -0.144 0.000 2.612 27 A HA 0.280 4.597 4.320 -0.006 0.000 0.293 27 A C -0.088 177.368 177.584 -0.213 0.000 1.075 27 A CA -0.771 51.187 52.037 -0.132 0.000 0.680 27 A CB 1.311 20.273 19.000 -0.063 0.000 1.279 27 A HN -0.084 nan 8.150 nan 0.000 0.411 28 E N 0.833 120.990 120.200 -0.071 0.000 2.160 28 E HA -0.172 4.174 4.350 -0.006 0.000 0.195 28 E C 1.772 178.326 176.600 -0.075 0.000 0.991 28 E CA 1.959 58.314 56.400 -0.075 0.000 0.810 28 E CB -0.166 29.536 29.700 0.003 0.000 0.742 28 E HN 0.884 nan 8.360 nan 0.000 0.466 29 W N 1.384 122.673 121.300 -0.019 0.000 2.392 29 W HA -0.089 4.569 4.660 -0.004 0.000 0.279 29 W C 1.176 177.683 176.519 -0.020 0.000 1.225 29 W CA 0.707 58.052 57.345 0.001 0.000 1.233 29 W CB -0.637 28.857 29.460 0.057 0.000 1.122 29 W HN 0.037 nan 8.180 nan 0.000 0.561 30 E N 1.282 120.967 120.200 -0.859 0.000 2.106 30 E HA -0.171 4.176 4.350 -0.006 0.000 0.192 30 E C 2.151 178.299 176.600 -0.754 0.000 0.984 30 E CA 1.470 57.314 56.400 -0.928 0.000 0.806 30 E CB -0.188 29.043 29.700 -0.782 0.000 0.750 30 E HN 0.353 nan 8.360 nan 0.000 0.458 31 K N 0.477 120.417 120.400 -0.766 0.000 2.057 31 K HA -0.101 4.216 4.320 -0.006 0.000 0.207 31 K C 2.201 178.571 176.600 -0.384 0.000 1.049 31 K CA 1.052 56.773 56.287 -0.943 0.000 0.931 31 K CB -0.041 32.007 32.500 -0.753 0.000 0.714 31 K HN -0.022 nan 8.250 nan 0.000 0.440 32 V N 1.494 121.293 119.914 -0.192 0.000 2.307 32 V HA -0.247 3.870 4.120 -0.006 0.000 0.245 32 V C 2.399 178.534 176.094 0.068 0.000 1.045 32 V CA 2.016 64.296 62.300 -0.033 0.000 1.024 32 V CB -0.735 31.115 31.823 0.044 0.000 0.651 32 V HN 0.347 nan 8.190 nan 0.000 0.449 33 A N -0.218 122.689 122.820 0.145 0.000 1.883 33 A HA -0.266 4.050 4.320 -0.006 0.000 0.217 33 A C 2.131 180.000 177.584 0.475 0.000 1.186 33 A CA 2.196 54.465 52.037 0.388 0.000 0.624 33 A CB -0.771 18.483 19.000 0.424 0.000 0.822 33 A HN 0.507 nan 8.150 nan 0.000 0.444 34 F N 1.038 120.937 119.950 -0.084 0.000 2.069 34 F HA -0.092 4.431 4.527 -0.006 0.000 0.298 34 F C 2.529 178.528 175.800 0.332 0.000 1.113 34 F CA 1.271 59.337 58.000 0.110 0.000 1.214 34 F CB -0.657 38.193 39.000 -0.251 0.000 0.978 34 F HN 0.234 nan 8.300 nan 0.000 0.474 35 A N 0.113 122.950 122.820 0.029 0.000 2.019 35 A HA -0.188 4.129 4.320 -0.006 0.000 0.219 35 A C 2.223 179.770 177.584 -0.062 0.000 1.164 35 A CA 1.695 53.688 52.037 -0.074 0.000 0.644 35 A CB -0.889 18.084 19.000 -0.046 0.000 0.805 35 A HN 0.533 nan 8.150 nan 0.000 0.449 36 M N -1.834 117.750 119.600 -0.027 0.000 2.460 36 M HA -0.009 4.468 4.480 -0.006 0.000 0.263 36 M C 1.822 177.961 176.300 -0.268 0.000 1.071 36 M CA 0.953 56.078 55.300 -0.290 0.000 1.096 36 M CB -0.372 31.869 32.600 -0.600 0.000 1.408 36 M HN 0.640 nan 8.290 nan 0.000 0.463 37 F N 2.812 122.741 119.950 -0.036 0.000 2.031 37 F HA -0.131 4.392 4.527 -0.006 0.000 0.295 37 F C -0.647 175.107 175.800 -0.077 0.000 1.133 37 F CA 1.532 59.530 58.000 -0.004 0.000 1.188 37 F CB -1.122 37.799 39.000 -0.132 0.000 0.974 37 F HN 0.021 nan 8.300 nan 0.000 0.473 38 P HA -0.109 nan 4.420 nan 0.000 0.221 38 P C 1.218 178.474 177.300 -0.073 0.000 1.150 38 P CA 1.969 64.942 63.100 -0.211 0.000 0.800 38 P CB -0.308 31.365 31.700 -0.045 0.000 0.787 39 A N 0.998 123.717 122.820 -0.168 0.000 1.858 39 A HA -0.159 4.157 4.320 -0.006 0.000 0.216 39 A C 2.384 179.759 177.584 -0.349 0.000 1.190 39 A CA 2.895 54.783 52.037 -0.249 0.000 0.617 39 A CB -1.955 16.887 19.000 -0.264 0.000 0.827 39 A HN 0.374 nan 8.150 nan 0.000 0.443 40 T N -3.527 110.760 114.554 -0.444 0.000 2.951 40 T HA -0.085 4.262 4.350 -0.006 0.000 0.268 40 T C 1.690 176.275 174.700 -0.193 0.000 1.073 40 T CA 1.301 63.046 62.100 -0.592 0.000 1.134 40 T CB -0.471 67.962 68.868 -0.725 0.000 0.884 40 T HN 0.316 nan 8.240 nan 0.000 0.479 41 F N 2.261 122.044 119.950 -0.279 0.000 2.084 41 F HA 0.111 4.634 4.527 -0.006 0.000 0.296 41 F C 2.781 178.453 175.800 -0.213 0.000 1.111 41 F CA 1.290 59.159 58.000 -0.217 0.000 1.224 41 F CB -0.210 38.584 39.000 -0.344 0.000 0.991 41 F HN -0.037 nan 8.300 nan 0.000 0.471 42 R N 0.341 120.730 120.500 -0.185 0.000 2.096 42 R HA -0.123 4.213 4.340 -0.006 0.000 0.235 42 R C 2.067 178.172 176.300 -0.325 0.000 1.127 42 R CA 1.187 56.986 56.100 -0.502 0.000 0.968 42 R CB -0.562 29.094 30.300 -1.073 0.000 0.861 42 R HN 0.372 nan 8.270 nan 0.000 0.440 43 A N -0.368 122.326 122.820 -0.210 0.000 2.206 43 A HA 0.144 4.460 4.320 -0.006 0.000 0.211 43 A C 1.347 178.963 177.584 0.053 0.000 1.158 43 A CA 0.903 52.916 52.037 -0.040 0.000 0.761 43 A CB -0.244 18.793 19.000 0.062 0.000 0.801 43 A HN 0.585 nan 8.150 nan 0.000 0.473 44 G N -2.298 106.473 108.800 -0.047 0.000 2.136 44 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.242 44 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.242 44 G C 0.463 175.380 174.900 0.029 0.000 0.989 44 G CA 0.420 45.473 45.100 -0.078 0.000 0.682 44 G HN 0.321 nan 8.290 nan 0.000 0.522 45 F N -0.070 119.799 119.950 -0.135 0.000 2.171 45 F HA 0.328 4.851 4.527 -0.006 0.000 0.300 45 F C 1.796 177.519 175.800 -0.128 0.000 1.090 45 F CA 2.049 60.015 58.000 -0.056 0.000 1.293 45 F CB 0.001 39.020 39.000 0.031 0.000 1.013 45 F HN 0.507 nan 8.300 nan 0.000 0.486 46 M N -2.056 117.547 119.600 0.005 0.000 3.015 46 M HA 0.474 4.951 4.480 -0.006 0.000 0.272 46 M C -0.613 175.606 176.300 -0.134 0.000 1.085 46 M CA -0.488 54.711 55.300 -0.167 0.000 0.795 46 M CB 0.625 32.957 32.600 -0.446 0.000 1.632 46 M HN -0.074 nan 8.290 nan 0.000 0.535 47 G N 0.418 109.172 108.800 -0.077 0.000 2.613 47 G HA2 0.546 4.502 3.960 -0.006 0.000 0.303 47 G HA3 0.546 4.502 3.960 -0.006 0.000 0.303 47 G C 0.150 175.202 174.900 0.254 0.000 1.312 47 G CA -0.370 44.772 45.100 0.070 0.000 1.036 47 G HN 0.785 nan 8.290 nan 0.000 0.513 48 L N -0.403 121.017 121.223 0.328 0.000 2.046 48 L HA -0.014 4.323 4.340 -0.006 0.000 0.208 48 L C 2.227 179.216 176.870 0.199 0.000 1.077 48 L CA 2.403 57.395 54.840 0.254 0.000 0.747 48 L CB -0.729 41.448 42.059 0.198 0.000 0.896 48 L HN 0.622 nan 8.230 nan 0.000 0.432 49 D N -0.878 119.587 120.400 0.108 0.000 2.117 49 D HA -0.188 4.449 4.640 -0.006 0.000 0.197 49 D C 2.005 178.187 176.300 -0.197 0.000 0.987 49 D CA 1.481 55.450 54.000 -0.052 0.000 0.829 49 D CB -0.044 40.743 40.800 -0.022 0.000 0.961 49 D HN 0.474 nan 8.370 nan 0.000 0.460 50 E N -0.398 119.784 120.200 -0.031 0.000 2.106 50 E HA -0.133 4.214 4.350 -0.006 0.000 0.192 50 E C 1.644 178.331 176.600 0.145 0.000 0.984 50 E CA 0.292 56.712 56.400 0.034 0.000 0.806 50 E CB -0.129 29.509 29.700 -0.103 0.000 0.750 50 E HN 0.292 nan 8.360 nan 0.000 0.458 51 F N 1.986 121.920 119.950 -0.026 0.000 2.095 51 F HA -0.222 4.302 4.527 -0.006 0.000 0.298 51 F C 2.144 177.927 175.800 -0.027 0.000 1.104 51 F CA 1.627 59.643 58.000 0.026 0.000 1.232 51 F CB 0.064 39.100 39.000 0.059 0.000 0.987 51 F HN -0.190 nan 8.300 nan 0.000 0.475 52 R N -0.892 119.687 120.500 0.131 0.000 2.081 52 R HA -0.188 4.149 4.340 -0.006 0.000 0.235 52 R C 2.233 178.455 176.300 -0.129 0.000 1.131 52 R CA 1.656 57.753 56.100 -0.006 0.000 0.960 52 R CB -1.000 29.355 30.300 0.092 0.000 0.856 52 R HN 0.345 nan 8.270 nan 0.000 0.436 53 F N 1.340 121.076 119.950 -0.357 0.000 2.161 53 F HA -0.063 4.461 4.527 -0.005 0.000 0.300 53 F C 2.158 177.752 175.800 -0.345 0.000 1.089 53 F CA 1.402 59.231 58.000 -0.285 0.000 1.282 53 F CB -0.887 37.983 39.000 -0.217 0.000 1.010 53 F HN 0.007 nan 8.300 nan 0.000 0.485 54 G N 0.537 109.110 108.800 -0.378 0.000 2.422 54 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.218 54 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.218 54 G C 1.903 176.409 174.900 -0.657 0.000 1.146 54 G CA 1.100 45.738 45.100 -0.769 0.000 0.769 54 G HN 0.456 nan 8.290 nan 0.000 0.547 55 I N 0.435 120.702 120.570 -0.506 0.000 2.353 55 I HA -0.090 4.077 4.170 -0.006 0.000 0.248 55 I C 2.617 178.466 176.117 -0.447 0.000 1.119 55 I CA 0.970 62.025 61.300 -0.407 0.000 1.417 55 I CB -0.247 37.578 38.000 -0.292 0.000 1.078 55 I HN 0.237 nan 8.210 nan 0.000 0.421 56 E N 0.631 120.514 120.200 -0.528 0.000 2.265 56 E HA -0.236 4.111 4.350 -0.006 0.000 0.196 56 E C 1.725 178.077 176.600 -0.414 0.000 0.996 56 E CA 0.793 56.807 56.400 -0.644 0.000 0.832 56 E CB -0.066 29.197 29.700 -0.730 0.000 0.756 56 E HN 0.576 nan 8.360 nan 0.000 0.491 57 Q N -0.096 119.409 119.800 -0.491 0.000 2.403 57 Q HA 0.117 4.453 4.340 -0.006 0.000 0.203 57 Q C 0.342 176.166 176.000 -0.294 0.000 0.932 57 Q CA -0.110 55.436 55.803 -0.427 0.000 0.945 57 Q CB 0.203 28.538 28.738 -0.672 0.000 1.045 57 Q HN 0.295 nan 8.270 nan 0.000 0.511 58 M N 0.853 120.291 119.600 -0.270 0.000 2.207 58 M HA -0.020 4.457 4.480 -0.006 0.000 0.311 58 M C 0.387 176.649 176.300 -0.063 0.000 1.127 58 M CA 0.108 55.322 55.300 -0.143 0.000 1.181 58 M CB 0.255 32.797 32.600 -0.095 0.000 1.409 58 M HN 0.080 nan 8.290 nan 0.000 0.461 59 N N 1.555 120.260 118.700 0.008 0.000 2.440 59 N HA 0.034 4.770 4.740 -0.006 0.000 0.265 59 N C -2.080 173.474 175.510 0.073 0.000 1.239 59 N CA -1.162 51.910 53.050 0.038 0.000 0.909 59 N CB 0.888 39.413 38.487 0.064 0.000 1.066 59 N HN 0.229 nan 8.380 nan 0.000 0.474 60 P HA -0.208 nan 4.420 nan 0.000 0.216 60 P C 0.708 178.100 177.300 0.154 0.000 1.153 60 P CA 1.334 64.497 63.100 0.105 0.000 0.858 60 P CB 0.123 31.863 31.700 0.066 0.000 0.789 61 A N -0.317 122.566 122.820 0.106 0.000 1.902 61 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 61 A C 2.335 179.985 177.584 0.110 0.000 1.181 61 A CA 1.805 53.898 52.037 0.094 0.000 0.623 61 A CB -1.267 17.770 19.000 0.062 0.000 0.818 61 A HN 0.204 nan 8.150 nan 0.000 0.443 62 E N -1.625 118.651 120.200 0.126 0.000 2.072 62 E HA -0.219 4.127 4.350 -0.006 0.000 0.191 62 E C 1.833 178.554 176.600 0.201 0.000 0.985 62 E CA 1.271 57.764 56.400 0.153 0.000 0.801 62 E CB -0.311 29.502 29.700 0.188 0.000 0.750 62 E HN 0.728 nan 8.360 nan 0.000 0.452 63 Y N 1.201 121.527 120.300 0.042 0.000 2.097 63 Y HA -0.229 4.318 4.550 -0.006 0.000 0.282 63 Y C 1.981 177.923 175.900 0.070 0.000 1.152 63 Y CA 1.804 59.855 58.100 -0.082 0.000 1.136 63 Y CB -0.218 38.154 38.460 -0.148 0.000 0.975 63 Y HN 0.020 nan 8.280 nan 0.000 0.498 64 L N -0.046 121.248 121.223 0.119 0.000 2.191 64 L HA -0.193 4.144 4.340 -0.006 0.000 0.212 64 L C 1.555 178.442 176.870 0.029 0.000 1.103 64 L CA 1.768 56.641 54.840 0.056 0.000 0.769 64 L CB -0.321 41.820 42.059 0.136 0.000 0.908 64 L HN 0.365 nan 8.230 nan 0.000 0.438 65 E N -1.263 118.974 120.200 0.062 0.000 2.601 65 E HA 0.080 4.426 4.350 -0.006 0.000 0.219 65 E C 0.445 177.090 176.600 0.075 0.000 0.964 65 E CA -0.103 56.330 56.400 0.055 0.000 1.050 65 E CB 0.751 30.475 29.700 0.040 0.000 1.068 65 E HN 0.347 nan 8.360 nan 0.000 0.496 66 S N 1.371 117.159 115.700 0.147 0.000 2.610 66 S HA 0.406 4.873 4.470 -0.006 0.000 0.273 66 S C -2.494 172.214 174.600 0.179 0.000 1.274 66 S CA -1.509 56.797 58.200 0.176 0.000 1.023 66 S CB 1.014 64.412 63.200 0.330 0.000 0.962 66 S HN -0.240 nan 8.310 nan 0.000 0.523 67 P HA 0.061 nan 4.420 nan 0.000 0.266 67 P C 0.352 177.689 177.300 0.061 0.000 1.195 67 P CA -0.194 63.028 63.100 0.203 0.000 0.768 67 P CB 0.113 32.085 31.700 0.454 0.000 0.838 68 Y N 3.764 123.884 120.300 -0.301 0.000 2.030 68 Y HA -0.351 4.196 4.550 -0.006 0.000 0.272 68 Y C 1.633 177.167 175.900 -0.610 0.000 1.185 68 Y CA 1.958 59.636 58.100 -0.703 0.000 1.120 68 Y CB -1.039 37.014 38.460 -0.679 0.000 0.955 68 Y HN 0.370 nan 8.280 nan 0.000 0.495 69 Y N -0.791 119.373 120.300 -0.226 0.000 2.483 69 Y HA -0.270 4.276 4.550 -0.007 0.000 0.291 69 Y C 2.423 178.458 175.900 0.225 0.000 1.143 69 Y CA 1.107 59.072 58.100 -0.225 0.000 1.289 69 Y CB -1.048 37.327 38.460 -0.142 0.000 0.983 69 Y HN 0.511 nan 8.280 nan 0.000 0.556 70 W N 0.586 122.071 121.300 0.307 0.000 2.402 70 W HA -0.196 4.465 4.660 0.001 0.000 0.286 70 W C 1.376 178.027 176.519 0.219 0.000 1.221 70 W CA 1.856 59.337 57.345 0.226 0.000 1.257 70 W CB -0.386 29.142 29.460 0.114 0.000 1.120 70 W HN 0.350 nan 8.180 nan 0.000 0.551 71 H N -1.459 117.558 119.070 -0.089 0.000 2.353 71 H HA -0.233 4.319 4.556 -0.007 0.000 0.300 71 H C 2.014 177.200 175.328 -0.235 0.000 1.090 71 H CA 1.808 57.754 56.048 -0.170 0.000 1.327 71 H CB -0.729 28.998 29.762 -0.057 0.000 1.383 71 H HN 0.105 nan 8.280 nan 0.000 0.508 72 W N 1.032 122.126 121.300 -0.344 0.000 2.358 72 W HA -0.144 4.513 4.660 -0.005 0.000 0.303 72 W C 2.293 178.254 176.519 -0.929 0.000 1.208 72 W CA 0.286 57.303 57.345 -0.546 0.000 1.274 72 W CB -0.705 28.721 29.460 -0.056 0.000 1.138 72 W HN 0.178 nan 8.180 nan 0.000 0.515 73 I N 0.246 120.647 120.570 -0.281 0.000 2.208 73 I HA -0.271 3.895 4.170 -0.006 0.000 0.245 73 I C 2.401 178.233 176.117 -0.475 0.000 1.097 73 I CA 1.428 62.562 61.300 -0.276 0.000 1.363 73 I CB -1.337 36.445 38.000 -0.364 0.000 1.051 73 I HN 0.005 nan 8.210 nan 0.000 0.413 74 R N 0.077 120.150 120.500 -0.712 0.000 2.091 74 R HA -0.154 4.182 4.340 -0.006 0.000 0.238 74 R C 2.271 178.381 176.300 -0.317 0.000 1.136 74 R CA 1.695 57.487 56.100 -0.512 0.000 0.959 74 R CB -1.254 28.755 30.300 -0.485 0.000 0.856 74 R HN 0.329 nan 8.270 nan 0.000 0.437 75 T N -0.025 114.277 114.554 -0.420 0.000 2.904 75 T HA -0.064 4.282 4.350 -0.006 0.000 0.267 75 T C 1.706 176.420 174.700 0.022 0.000 1.059 75 T CA 0.937 62.845 62.100 -0.319 0.000 1.137 75 T CB -0.109 68.386 68.868 -0.622 0.000 0.879 75 T HN 0.334 nan 8.240 nan 0.000 0.467 76 Y N 0.552 120.898 120.300 0.077 0.000 2.163 76 Y HA 0.006 4.552 4.550 -0.007 0.000 0.288 76 Y C 2.342 178.376 175.900 0.224 0.000 1.136 76 Y CA 0.660 58.878 58.100 0.196 0.000 1.147 76 Y CB -0.158 38.373 38.460 0.118 0.000 0.987 76 Y HN 0.189 nan 8.280 nan 0.000 0.509 77 I N -0.590 120.124 120.570 0.240 0.000 2.252 77 I HA -0.318 3.849 4.170 -0.006 0.000 0.245 77 I C 2.435 178.598 176.117 0.077 0.000 1.102 77 I CA 1.668 63.057 61.300 0.147 0.000 1.385 77 I CB -0.490 37.546 38.000 0.060 0.000 1.064 77 I HN 0.293 nan 8.210 nan 0.000 0.414 78 H N 0.705 119.724 119.070 -0.085 0.000 2.289 78 H HA -0.235 4.317 4.556 -0.006 0.000 0.296 78 H C 2.325 177.514 175.328 -0.232 0.000 1.091 78 H CA 2.147 58.059 56.048 -0.226 0.000 1.274 78 H CB -0.070 29.447 29.762 -0.410 0.000 1.364 78 H HN 0.306 nan 8.280 nan 0.000 0.490 79 H N -1.155 117.941 119.070 0.044 0.000 2.462 79 H HA 0.030 4.583 4.556 -0.006 0.000 0.292 79 H C 2.394 177.656 175.328 -0.111 0.000 1.049 79 H CA 0.940 56.984 56.048 -0.005 0.000 1.334 79 H CB -0.499 29.383 29.762 0.200 0.000 1.404 79 H HN 0.615 nan 8.280 nan 0.000 0.544 80 G N 0.465 109.324 108.800 0.098 0.000 2.418 80 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.217 80 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.217 80 G C 1.888 176.688 174.900 -0.166 0.000 1.158 80 G CA 0.939 45.963 45.100 -0.127 0.000 0.771 80 G HN 0.258 nan 8.290 nan 0.000 0.545 81 V N 0.578 120.421 119.914 -0.118 0.000 2.379 81 V HA -0.085 4.032 4.120 -0.006 0.000 0.245 81 V C 2.733 178.719 176.094 -0.181 0.000 1.044 81 V CA 1.888 64.106 62.300 -0.137 0.000 1.036 81 V CB -0.436 31.310 31.823 -0.128 0.000 0.664 81 V HN 0.397 nan 8.190 nan 0.000 0.453 82 R N 0.897 121.246 120.500 -0.251 0.000 2.083 82 R HA -0.199 4.137 4.340 -0.006 0.000 0.237 82 R C 2.276 178.485 176.300 -0.151 0.000 1.137 82 R CA 2.267 58.232 56.100 -0.226 0.000 0.951 82 R CB -0.486 29.650 30.300 -0.273 0.000 0.851 82 R HN 0.670 nan 8.270 nan 0.000 0.434 83 T N -3.482 110.967 114.554 -0.174 0.000 3.113 83 T HA 0.179 4.525 4.350 -0.006 0.000 0.256 83 T C 1.293 175.881 174.700 -0.188 0.000 1.131 83 T CA 0.561 62.548 62.100 -0.188 0.000 1.074 83 T CB 0.410 69.110 68.868 -0.280 0.000 0.944 83 T HN 0.496 nan 8.240 nan 0.000 0.516 84 G N 1.695 110.389 108.800 -0.176 0.000 2.148 84 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.254 84 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.254 84 G C 0.756 175.567 174.900 -0.149 0.000 0.981 84 G CA 0.496 45.514 45.100 -0.137 0.000 0.670 84 G HN 0.575 nan 8.290 nan 0.000 0.528 85 K N -0.822 119.435 120.400 -0.239 0.000 2.305 85 K HA 0.259 4.576 4.320 -0.006 0.000 0.199 85 K C 0.743 177.283 176.600 -0.100 0.000 1.047 85 K CA 0.524 56.671 56.287 -0.233 0.000 0.976 85 K CB 0.428 32.610 32.500 -0.530 0.000 0.765 85 K HN 0.363 nan 8.250 nan 0.000 0.474 86 I N 1.628 122.149 120.570 -0.081 0.000 2.418 86 I HA 0.093 4.260 4.170 -0.006 0.000 0.287 86 I C -0.684 175.429 176.117 -0.006 0.000 1.008 86 I CA -0.870 60.436 61.300 0.010 0.000 1.104 86 I CB 1.552 39.600 38.000 0.079 0.000 1.264 86 I HN 0.023 nan 8.210 nan 0.000 0.438 87 D N 6.924 127.329 120.400 0.007 0.000 2.339 87 D HA 0.152 4.788 4.640 -0.006 0.000 0.241 87 D C 1.157 177.467 176.300 0.017 0.000 1.183 87 D CA -0.307 53.693 54.000 0.001 0.000 0.859 87 D CB 1.386 42.186 40.800 0.000 0.000 1.067 87 D HN 0.479 nan 8.370 nan 0.000 0.484 88 L N 3.428 124.658 121.223 0.011 0.000 2.042 88 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 88 L C 1.918 178.806 176.870 0.030 0.000 1.076 88 L CA 1.363 56.218 54.840 0.024 0.000 0.749 88 L CB -0.008 42.059 42.059 0.013 0.000 0.893 88 L HN 0.431 nan 8.230 nan 0.000 0.432 89 E N -0.380 119.831 120.200 0.019 0.000 2.077 89 E HA -0.262 4.085 4.350 -0.006 0.000 0.193 89 E C 1.915 178.529 176.600 0.024 0.000 0.989 89 E CA 1.104 57.515 56.400 0.019 0.000 0.800 89 E CB -0.089 29.616 29.700 0.009 0.000 0.746 89 E HN 0.317 nan 8.360 nan 0.000 0.452 90 E N 0.189 120.402 120.200 0.022 0.000 2.106 90 E HA -0.124 4.223 4.350 -0.006 0.000 0.192 90 E C 1.794 178.421 176.600 0.046 0.000 0.984 90 E CA 0.487 56.901 56.400 0.023 0.000 0.806 90 E CB -0.240 29.470 29.700 0.016 0.000 0.750 90 E HN 0.217 nan 8.360 nan 0.000 0.458 91 L N 1.019 122.278 121.223 0.060 0.000 2.046 91 L HA -0.113 4.224 4.340 -0.006 0.000 0.208 91 L C 1.873 178.803 176.870 0.099 0.000 1.077 91 L CA 1.950 56.844 54.840 0.091 0.000 0.747 91 L CB -0.470 41.645 42.059 0.094 0.000 0.896 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 E N -0.768 119.478 120.200 0.077 0.000 2.077 92 E HA -0.259 4.088 4.350 -0.006 0.000 0.193 92 E C 2.299 178.943 176.600 0.073 0.000 0.989 92 E CA 1.103 57.548 56.400 0.074 0.000 0.800 92 E CB -0.224 29.509 29.700 0.055 0.000 0.746 92 E HN 0.433 nan 8.360 nan 0.000 0.452 93 R N 1.178 121.712 120.500 0.056 0.000 2.073 93 R HA -0.126 4.211 4.340 -0.006 0.000 0.234 93 R C 2.235 178.577 176.300 0.071 0.000 1.134 93 R CA 1.353 57.481 56.100 0.047 0.000 0.952 93 R CB 0.009 30.319 30.300 0.016 0.000 0.850 93 R HN 0.054 nan 8.270 nan 0.000 0.433 94 R N -0.680 119.869 120.500 0.082 0.000 2.115 94 R HA -0.052 4.285 4.340 -0.006 0.000 0.230 94 R C 2.198 178.642 176.300 0.240 0.000 1.111 94 R CA 1.731 57.908 56.100 0.128 0.000 0.976 94 R CB -0.257 30.140 30.300 0.161 0.000 0.870 94 R HN 0.276 nan 8.270 nan 0.000 0.445 95 T N 0.894 115.571 114.554 0.205 0.000 2.708 95 T HA -0.198 4.148 4.350 -0.006 0.000 0.266 95 T C 1.748 176.544 174.700 0.160 0.000 1.037 95 T CA 1.509 63.732 62.100 0.205 0.000 1.146 95 T CB -0.158 68.798 68.868 0.147 0.000 0.865 95 T HN 0.176 nan 8.240 nan 0.000 0.435 96 Q N 0.169 120.038 119.800 0.114 0.000 2.124 96 Q HA -0.116 4.220 4.340 -0.006 0.000 0.202 96 Q C 1.918 177.957 176.000 0.066 0.000 0.977 96 Q CA 1.480 57.328 55.803 0.075 0.000 0.850 96 Q CB -0.661 28.114 28.738 0.060 0.000 0.901 96 Q HN 0.683 nan 8.270 nan 0.000 0.429 97 Y N -0.419 119.847 120.300 -0.057 0.000 2.128 97 Y HA -0.267 4.282 4.550 -0.002 0.000 0.284 97 Y C 1.447 177.247 175.900 -0.166 0.000 1.154 97 Y CA 2.006 60.009 58.100 -0.161 0.000 1.149 97 Y CB -0.458 37.822 38.460 -0.300 0.000 0.976 97 Y HN 0.257 nan 8.280 nan 0.000 0.505 98 Y N -0.341 119.955 120.300 -0.006 0.000 2.516 98 Y HA -0.059 4.486 4.550 -0.008 0.000 0.291 98 Y C 2.484 178.330 175.900 -0.089 0.000 1.131 98 Y CA 0.601 58.650 58.100 -0.086 0.000 1.281 98 Y CB -0.070 38.419 38.460 0.049 0.000 1.013 98 Y HN 0.016 nan 8.280 nan 0.000 0.554 99 R N 0.305 120.844 120.500 0.065 0.000 2.062 99 R HA -0.131 4.205 4.340 -0.006 0.000 0.229 99 R C 1.809 178.091 176.300 -0.030 0.000 1.128 99 R CA 1.613 57.725 56.100 0.020 0.000 0.960 99 R CB -0.177 30.132 30.300 0.014 0.000 0.855 99 R HN 0.448 nan 8.270 nan 0.000 0.432 100 E N 0.080 120.234 120.200 -0.077 0.000 2.216 100 E HA -0.022 4.324 4.350 -0.006 0.000 0.192 100 E C 0.048 176.557 176.600 -0.153 0.000 0.988 100 E CA 0.560 56.898 56.400 -0.103 0.000 0.834 100 E CB 0.192 29.832 29.700 -0.101 0.000 0.772 100 E HN 0.291 nan 8.360 nan 0.000 0.479 101 N N 1.074 119.622 118.700 -0.253 0.000 2.791 101 N HA 0.095 4.831 4.740 -0.006 0.000 0.265 101 N C -2.239 173.215 175.510 -0.095 0.000 1.580 101 N CA -0.820 52.074 53.050 -0.259 0.000 0.809 101 N CB 1.387 39.542 38.487 -0.554 0.000 1.178 101 N HN 0.045 nan 8.380 nan 0.000 0.499 102 P HA -0.091 nan 4.420 nan 0.000 0.219 102 P C 0.223 177.575 177.300 0.086 0.000 1.146 102 P CA 1.247 64.389 63.100 0.071 0.000 0.808 102 P CB 0.499 32.218 31.700 0.031 0.000 0.779 103 D N -0.490 119.945 120.400 0.058 0.000 2.340 103 D HA 0.202 4.839 4.640 -0.006 0.000 0.217 103 D C 0.834 177.195 176.300 0.102 0.000 1.081 103 D CA -0.043 53.997 54.000 0.066 0.000 0.842 103 D CB -0.027 40.796 40.800 0.040 0.000 0.934 103 D HN 0.120 nan 8.370 nan 0.000 0.511 104 A N 2.481 125.388 122.820 0.145 0.000 2.483 104 A HA 0.324 4.640 4.320 -0.006 0.000 0.238 104 A C -1.830 175.945 177.584 0.318 0.000 1.070 104 A CA -0.766 51.393 52.037 0.203 0.000 0.770 104 A CB -0.060 19.019 19.000 0.133 0.000 1.008 104 A HN -0.016 nan 8.150 nan 0.000 0.497 105 P HA 0.282 nan 4.420 nan 0.000 0.272 105 P C -0.531 176.947 177.300 0.297 0.000 1.230 105 P CA -0.186 63.048 63.100 0.223 0.000 0.788 105 P CB 0.566 32.361 31.700 0.158 0.000 0.949 106 L N 1.991 123.340 121.223 0.210 0.000 2.456 106 L HA 0.335 4.672 4.340 -0.006 0.000 0.257 106 L C -1.698 175.287 176.870 0.192 0.000 1.162 106 L CA -1.978 52.980 54.840 0.197 0.000 0.808 106 L CB -0.390 41.736 42.059 0.111 0.000 1.136 106 L HN 0.293 nan 8.230 nan 0.000 0.466 107 P HA 0.023 nan 4.420 nan 0.000 0.267 107 P C -0.880 176.552 177.300 0.220 0.000 1.200 107 P CA -0.253 62.933 63.100 0.144 0.000 0.772 107 P CB 0.328 32.083 31.700 0.092 0.000 0.855 108 E N 3.189 123.487 120.200 0.162 0.000 2.413 108 E HA 0.065 4.411 4.350 -0.006 0.000 0.263 108 E C 0.343 177.069 176.600 0.211 0.000 1.015 108 E CA 0.649 57.135 56.400 0.143 0.000 0.916 108 E CB 0.209 29.950 29.700 0.067 0.000 0.947 108 E HN 0.649 nan 8.360 nan 0.000 0.440 109 H N -0.541 118.541 119.070 0.019 0.000 3.042 109 H HA 0.295 4.847 4.556 -0.006 0.000 0.346 109 H C -0.879 174.455 175.328 0.010 0.000 1.294 109 H CA -1.027 55.029 56.048 0.013 0.000 1.141 109 H CB 0.793 30.562 29.762 0.012 0.000 1.872 109 H HN 0.499 nan 8.280 nan 0.000 0.541 110 E N 1.806 122.030 120.200 0.041 0.000 2.266 110 E HA 0.263 4.610 4.350 -0.006 0.000 0.277 110 E C -0.615 176.001 176.600 0.026 0.000 1.018 110 E CA -1.040 55.348 56.400 -0.021 0.000 0.840 110 E CB 1.449 31.155 29.700 0.010 0.000 1.082 110 E HN 0.376 nan 8.360 nan 0.000 0.395 111 Q N 1.889 121.679 119.800 -0.016 0.000 2.340 111 Q HA 0.238 4.574 4.340 -0.006 0.000 0.249 111 Q C -0.686 175.336 176.000 0.037 0.000 0.957 111 Q CA 0.078 55.899 55.803 0.030 0.000 0.882 111 Q CB 1.082 29.821 28.738 0.002 0.000 1.235 111 Q HN 0.483 nan 8.270 nan 0.000 0.439 112 K N 2.942 123.370 120.400 0.047 0.000 2.483 112 K HA 0.253 4.569 4.320 -0.006 0.000 0.256 112 K C -1.758 174.864 176.600 0.036 0.000 0.961 112 K CA -1.677 54.631 56.287 0.035 0.000 0.873 112 K CB 1.968 34.487 32.500 0.031 0.000 1.107 112 K HN 0.228 nan 8.250 nan 0.000 0.432 113 P HA -0.201 nan 4.420 nan 0.000 0.219 113 P C 0.205 177.534 177.300 0.047 0.000 1.146 113 P CA 1.375 64.497 63.100 0.037 0.000 0.808 113 P CB 0.430 32.148 31.700 0.029 0.000 0.779 114 E N 0.366 120.592 120.200 0.043 0.000 2.153 114 E HA -0.115 4.231 4.350 -0.006 0.000 0.194 114 E C 2.233 178.884 176.600 0.084 0.000 0.988 114 E CA 0.871 57.304 56.400 0.055 0.000 0.811 114 E CB -1.156 28.563 29.700 0.032 0.000 0.746 114 E HN 0.279 nan 8.360 nan 0.000 0.466 115 L N 0.316 121.577 121.223 0.063 0.000 2.141 115 L HA -0.098 4.238 4.340 -0.006 0.000 0.209 115 L C 1.958 178.902 176.870 0.124 0.000 1.094 115 L CA 0.454 55.343 54.840 0.082 0.000 0.763 115 L CB -0.319 41.760 42.059 0.033 0.000 0.908 115 L HN 0.196 nan 8.230 nan 0.000 0.437 116 I N -0.021 120.603 120.570 0.090 0.000 2.353 116 I HA -0.180 3.986 4.170 -0.006 0.000 0.248 116 I C 2.361 178.532 176.117 0.089 0.000 1.119 116 I CA 1.277 62.626 61.300 0.082 0.000 1.417 116 I CB -0.951 37.086 38.000 0.062 0.000 1.078 116 I HN 0.314 nan 8.210 nan 0.000 0.421 117 E N 0.469 120.727 120.200 0.096 0.000 2.085 117 E HA -0.262 4.085 4.350 -0.006 0.000 0.194 117 E C 2.149 178.812 176.600 0.104 0.000 0.994 117 E CA 1.326 57.780 56.400 0.090 0.000 0.801 117 E CB -0.309 29.445 29.700 0.089 0.000 0.743 117 E HN 0.356 nan 8.360 nan 0.000 0.453 118 F N 1.200 121.151 119.950 0.002 0.000 2.102 118 F HA -0.219 4.304 4.527 -0.006 0.000 0.298 118 F C 2.124 177.906 175.800 -0.029 0.000 1.105 118 F CA 1.040 59.033 58.000 -0.012 0.000 1.239 118 F CB -0.291 38.697 39.000 -0.020 0.000 0.991 118 F HN -0.201 nan 8.300 nan 0.000 0.474 119 V N 0.975 120.896 119.914 0.011 0.000 2.255 119 V HA -0.364 3.752 4.120 -0.006 0.000 0.247 119 V C 2.251 178.267 176.094 -0.130 0.000 1.051 119 V CA 2.294 64.541 62.300 -0.088 0.000 1.018 119 V CB -0.829 31.006 31.823 0.020 0.000 0.641 119 V HN 0.366 nan 8.190 nan 0.000 0.445 120 N N -0.115 118.573 118.700 -0.021 0.000 2.120 120 N HA -0.185 4.551 4.740 -0.006 0.000 0.188 120 N C 1.920 177.445 175.510 0.026 0.000 1.024 120 N CA 1.456 54.548 53.050 0.070 0.000 0.852 120 N CB -0.352 38.208 38.487 0.122 0.000 1.003 120 N HN 0.604 nan 8.380 nan 0.000 0.424 121 Q N 0.224 119.978 119.800 -0.076 0.000 2.079 121 Q HA 0.044 4.381 4.340 -0.006 0.000 0.200 121 Q C 2.094 177.961 176.000 -0.222 0.000 0.974 121 Q CA 1.481 57.218 55.803 -0.111 0.000 0.840 121 Q CB -0.128 28.540 28.738 -0.116 0.000 0.898 121 Q HN 0.392 nan 8.270 nan 0.000 0.430 122 A N 0.295 122.849 122.820 -0.443 0.000 1.898 122 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 122 A C 2.330 179.722 177.584 -0.321 0.000 1.181 122 A CA 1.197 52.938 52.037 -0.493 0.000 0.620 122 A CB -0.649 17.862 19.000 -0.814 0.000 0.819 122 A HN 0.194 nan 8.150 nan 0.000 0.442 123 V N -1.536 118.187 119.914 -0.319 0.000 2.270 123 V HA -0.250 3.867 4.120 -0.006 0.000 0.245 123 V C 2.347 178.179 176.094 -0.435 0.000 1.043 123 V CA 2.014 64.081 62.300 -0.388 0.000 1.014 123 V CB -0.941 30.565 31.823 -0.529 0.000 0.645 123 V HN 0.667 nan 8.190 nan 0.000 0.447 124 Y N 0.558 120.824 120.300 -0.057 0.000 2.448 124 Y HA 0.241 4.787 4.550 -0.006 0.000 0.289 124 Y C 2.361 178.236 175.900 -0.042 0.000 1.114 124 Y CA 0.777 58.855 58.100 -0.036 0.000 1.235 124 Y CB -0.627 37.818 38.460 -0.026 0.000 1.045 124 Y HN 0.243 nan 8.280 nan 0.000 0.554 125 G N -0.915 107.909 108.800 0.039 0.000 2.595 125 G HA2 0.394 4.351 3.960 -0.006 0.000 0.213 125 G HA3 0.394 4.351 3.960 -0.006 0.000 0.213 125 G C 0.756 175.638 174.900 -0.030 0.000 1.141 125 G CA 0.426 45.530 45.100 0.007 0.000 0.806 125 G HN 0.594 nan 8.290 nan 0.000 0.530 126 G N -0.627 108.125 108.800 -0.081 0.000 2.795 126 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.664 126 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.664 126 G C -0.350 174.487 174.900 -0.106 0.000 1.381 126 G CA -0.370 44.678 45.100 -0.087 0.000 0.853 126 G HN 0.714 nan 8.290 nan 0.000 0.545 127 L N 1.843 123.008 121.223 -0.096 0.000 2.637 127 L HA 0.303 4.639 4.340 -0.006 0.000 0.241 127 L C -1.483 175.389 176.870 0.005 0.000 1.398 127 L CA -1.355 53.437 54.840 -0.079 0.000 0.895 127 L CB 1.069 43.003 42.059 -0.208 0.000 1.183 127 L HN 0.567 nan 8.230 nan 0.000 0.497 128 P HA 0.024 nan 4.420 nan 0.000 0.262 128 P C 0.394 177.752 177.300 0.096 0.000 1.182 128 P CA 0.017 63.155 63.100 0.064 0.000 0.761 128 P CB 1.818 33.541 31.700 0.038 0.000 0.795 129 A N 2.626 125.546 122.820 0.167 0.000 2.308 129 A HA 0.145 4.462 4.320 -0.006 0.000 0.217 129 A C 1.044 178.721 177.584 0.155 0.000 1.216 129 A CA 0.046 52.215 52.037 0.220 0.000 0.864 129 A CB -0.417 18.779 19.000 0.326 0.000 0.902 129 A HN 0.670 nan 8.150 nan 0.000 0.499 130 S N 0.959 116.636 115.700 -0.039 0.000 2.549 130 S HA 0.568 5.035 4.470 -0.006 0.000 0.283 130 S C 0.002 174.436 174.600 -0.277 0.000 1.320 130 S CA -0.348 57.524 58.200 -0.546 0.000 1.058 130 S CB 1.008 63.892 63.200 -0.526 0.000 0.882 130 S HN 0.365 nan 8.310 nan 0.000 0.498 131 R N 1.347 121.663 120.500 -0.307 0.000 2.836 131 R HA 0.473 4.810 4.340 -0.006 0.000 0.269 131 R C -0.818 175.387 176.300 -0.157 0.000 1.010 131 R CA -0.693 55.315 56.100 -0.153 0.000 0.930 131 R CB 1.408 31.663 30.300 -0.075 0.000 1.218 131 R HN 0.803 nan 8.270 nan 0.000 0.473 132 E N 1.110 121.252 120.200 -0.096 0.000 2.191 132 E HA 0.450 4.796 4.350 -0.006 0.000 0.278 132 E C -0.296 176.263 176.600 -0.069 0.000 0.972 132 E CA -0.881 55.475 56.400 -0.074 0.000 0.804 132 E CB 2.103 31.777 29.700 -0.043 0.000 1.110 132 E HN 0.361 nan 8.360 nan 0.000 0.394 133 V N -0.673 119.197 119.914 -0.073 0.000 3.001 133 V HA 0.328 4.445 4.120 -0.006 0.000 0.314 133 V C 0.188 176.275 176.094 -0.013 0.000 1.099 133 V CA -0.774 61.484 62.300 -0.070 0.000 0.989 133 V CB 2.025 33.752 31.823 -0.160 0.000 1.040 133 V HN 0.586 nan 8.190 nan 0.000 0.434 134 D N 0.679 121.077 120.400 -0.004 0.000 2.234 134 D HA -0.010 4.627 4.640 -0.006 0.000 0.205 134 D C 1.016 177.339 176.300 0.038 0.000 0.962 134 D CA 0.827 54.836 54.000 0.015 0.000 0.855 134 D CB 0.326 41.129 40.800 0.005 0.000 0.951 134 D HN 0.770 nan 8.370 nan 0.000 0.500 135 R N 2.065 122.597 120.500 0.054 0.000 2.441 135 R HA 0.354 4.690 4.340 -0.006 0.000 0.284 135 R C -2.571 173.847 176.300 0.197 0.000 1.070 135 R CA -1.249 54.902 56.100 0.086 0.000 1.047 135 R CB 0.368 30.709 30.300 0.069 0.000 1.016 135 R HN -0.144 nan 8.270 nan 0.000 0.477 136 P HA 0.238 nan 4.420 nan 0.000 0.278 136 P C -2.548 174.625 177.300 -0.212 0.000 1.258 136 P CA -1.956 61.135 63.100 -0.014 0.000 0.811 136 P CB 0.532 32.194 31.700 -0.062 0.000 1.063 137 P HA 0.076 nan 4.420 nan 0.000 0.268 137 P C 0.581 177.648 177.300 -0.388 0.000 1.204 137 P CA 0.061 62.681 63.100 -0.801 0.000 0.768 137 P CB 1.071 32.072 31.700 -1.164 0.000 0.842 138 K N 2.325 122.511 120.400 -0.356 0.000 2.228 138 K HA 0.019 4.335 4.320 -0.006 0.000 0.202 138 K C 0.136 176.221 176.600 -0.858 0.000 1.051 138 K CA 0.839 56.737 56.287 -0.648 0.000 0.960 138 K CB 0.013 31.965 32.500 -0.914 0.000 0.743 138 K HN 0.398 nan 8.250 nan 0.000 0.458 139 F N 0.408 120.259 119.950 -0.165 0.000 2.594 139 F HA 0.381 4.905 4.527 -0.006 0.000 0.335 139 F C -0.278 175.437 175.800 -0.142 0.000 1.058 139 F CA -1.141 56.689 58.000 -0.283 0.000 0.981 139 F CB 1.551 40.154 39.000 -0.661 0.000 1.289 139 F HN -0.229 nan 8.300 nan 0.000 0.490 140 K N -0.798 119.657 120.400 0.091 0.000 2.522 140 K HA 0.441 4.757 4.320 -0.006 0.000 0.275 140 K C -1.545 175.088 176.600 0.055 0.000 1.006 140 K CA -1.092 55.241 56.287 0.076 0.000 0.890 140 K CB 1.565 34.078 32.500 0.022 0.000 1.475 140 K HN 0.567 nan 8.250 nan 0.000 0.441 141 E N -0.017 120.220 120.200 0.061 0.000 2.502 141 E HA 0.084 4.430 4.350 -0.006 0.000 0.261 141 E C 0.632 177.235 176.600 0.004 0.000 0.974 141 E CA 1.593 58.013 56.400 0.033 0.000 0.936 141 E CB 0.258 29.979 29.700 0.035 0.000 0.926 141 E HN 0.893 nan 8.360 nan 0.000 0.459 142 G N 3.294 112.083 108.800 -0.018 0.000 2.258 142 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.233 142 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.233 142 G C -0.108 174.761 174.900 -0.050 0.000 1.006 142 G CA -0.063 45.019 45.100 -0.030 0.000 0.620 142 G HN 0.581 nan 8.290 nan 0.000 0.511 143 D N 0.873 121.239 120.400 -0.056 0.000 2.455 143 D HA 0.417 5.054 4.640 -0.006 0.000 0.241 143 D C 0.591 176.808 176.300 -0.139 0.000 1.138 143 D CA 0.183 54.138 54.000 -0.075 0.000 0.877 143 D CB 1.638 42.407 40.800 -0.052 0.000 1.187 143 D HN 0.210 nan 8.370 nan 0.000 0.451 144 V N 3.521 123.361 119.914 -0.123 0.000 2.406 144 V HA 0.319 4.435 4.120 -0.006 0.000 0.272 144 V C 0.517 176.503 176.094 -0.180 0.000 1.043 144 V CA -0.508 61.705 62.300 -0.146 0.000 0.915 144 V CB 1.100 32.865 31.823 -0.097 0.000 0.988 144 V HN 0.377 nan 8.190 nan 0.000 0.466 145 V N 2.992 122.762 119.914 -0.240 0.000 3.074 145 V HA 0.754 4.870 4.120 -0.006 0.000 0.314 145 V C -0.491 175.520 176.094 -0.137 0.000 1.117 145 V CA -1.202 60.935 62.300 -0.272 0.000 1.014 145 V CB 2.139 33.655 31.823 -0.513 0.000 1.057 145 V HN 0.820 nan 8.190 nan 0.000 0.438 146 R N 1.301 121.748 120.500 -0.087 0.000 2.534 146 R HA 0.531 4.868 4.340 -0.006 0.000 0.301 146 R C -1.578 174.770 176.300 0.079 0.000 0.961 146 R CA -0.682 55.437 56.100 0.031 0.000 0.871 146 R CB 1.702 32.009 30.300 0.012 0.000 1.170 146 R HN 0.830 nan 8.270 nan 0.000 0.446 147 F N 2.604 122.579 119.950 0.040 0.000 2.443 147 F HA 0.126 4.649 4.527 -0.006 0.000 0.353 147 F C 0.734 176.517 175.800 -0.028 0.000 1.101 147 F CA 0.663 58.679 58.000 0.027 0.000 1.226 147 F CB 1.289 40.270 39.000 -0.031 0.000 1.140 147 F HN 0.515 nan 8.300 nan 0.000 0.557 148 S N 2.544 118.160 115.700 -0.141 0.000 2.563 148 S HA -0.001 4.466 4.470 -0.006 0.000 0.284 148 S C 1.048 175.703 174.600 0.091 0.000 1.331 148 S CA 0.106 58.279 58.200 -0.045 0.000 1.047 148 S CB 0.476 63.585 63.200 -0.153 0.000 0.859 148 S HN 0.838 nan 8.310 nan 0.000 0.514 149 T N 1.770 116.347 114.554 0.037 0.000 3.145 149 T HA 0.527 4.874 4.350 -0.006 0.000 0.255 149 T C 0.508 175.212 174.700 0.007 0.000 1.039 149 T CA 0.051 62.166 62.100 0.024 0.000 0.928 149 T CB -0.171 68.702 68.868 0.009 0.000 1.029 149 T HN 0.783 nan 8.240 nan 0.000 0.554 150 A N 1.909 124.729 122.820 -0.001 0.000 2.466 150 A HA 0.540 4.857 4.320 -0.006 0.000 0.238 150 A C 0.783 178.356 177.584 -0.017 0.000 1.074 150 A CA -0.190 51.842 52.037 -0.009 0.000 0.774 150 A CB 0.085 19.078 19.000 -0.012 0.000 1.015 150 A HN 0.831 nan 8.150 nan 0.000 0.498 151 S N 1.930 117.621 115.700 -0.014 0.000 2.204 151 S HA 0.460 4.927 4.470 -0.006 0.000 0.147 151 S C -2.419 172.174 174.600 -0.012 0.000 1.711 151 S CA -0.999 57.192 58.200 -0.016 0.000 1.274 151 S CB 0.236 63.431 63.200 -0.008 0.000 1.257 151 S HN 0.677 nan 8.310 nan 0.000 0.404 152 P HA 0.212 nan 4.420 nan 0.000 0.265 152 P C 0.052 177.345 177.300 -0.013 0.000 1.193 152 P CA -0.202 62.880 63.100 -0.030 0.000 0.765 152 P CB 0.991 32.650 31.700 -0.068 0.000 0.823 153 K N 1.150 121.556 120.400 0.008 0.000 2.366 153 K HA 0.097 4.413 4.320 -0.006 0.000 0.198 153 K C 1.461 178.111 176.600 0.082 0.000 1.044 153 K CA 0.597 56.915 56.287 0.051 0.000 0.973 153 K CB 0.024 32.559 32.500 0.057 0.000 0.767 153 K HN 0.614 nan 8.250 nan 0.000 0.475 154 G N -0.312 108.472 108.800 -0.025 0.000 2.583 154 G HA2 0.036 3.992 3.960 -0.006 0.000 0.280 154 G HA3 0.036 3.992 3.960 -0.006 0.000 0.280 154 G C -1.089 173.514 174.900 -0.497 0.000 1.376 154 G CA -0.495 44.474 45.100 -0.219 0.000 1.043 154 G HN 0.194 nan 8.290 nan 0.000 0.538 155 H N -0.649 117.673 119.070 -1.246 0.000 2.815 155 H HA 0.512 5.065 4.556 -0.006 0.000 0.350 155 H C 0.182 175.277 175.328 -0.387 0.000 1.080 155 H CA 0.947 56.486 56.048 -0.849 0.000 1.433 155 H CB 0.637 29.839 29.762 -0.933 0.000 1.432 155 H HN 0.675 nan 8.280 nan 0.000 0.592 156 A N 4.315 126.598 122.820 -0.896 0.000 2.586 156 A HA 0.472 4.788 4.320 -0.006 0.000 0.291 156 A C -0.982 176.359 177.584 -0.405 0.000 1.062 156 A CA -0.988 50.708 52.037 -0.568 0.000 0.666 156 A CB 1.325 20.164 19.000 -0.268 0.000 1.281 156 A HN 0.661 nan 8.150 nan 0.000 0.421 157 R N 0.930 121.412 120.500 -0.031 0.000 3.472 157 R HA 0.261 4.598 4.340 -0.006 0.000 0.322 157 R C -0.745 175.827 176.300 0.453 0.000 1.330 157 R CA -0.045 56.221 56.100 0.278 0.000 1.387 157 R CB 0.022 30.604 30.300 0.470 0.000 1.446 157 R HN 0.573 nan 8.270 nan 0.000 0.628 158 R N 0.515 121.111 120.500 0.160 0.000 2.664 158 R HA 0.359 4.695 4.340 -0.006 0.000 0.281 158 R C -0.190 176.052 176.300 -0.098 0.000 1.383 158 R CA -0.376 55.763 56.100 0.065 0.000 1.563 158 R CB 1.388 31.653 30.300 -0.058 0.000 1.131 158 R HN 0.187 nan 8.270 nan 0.000 0.599 159 A N 1.728 124.463 122.820 -0.141 0.000 2.567 159 A HA -0.030 4.287 4.320 -0.006 0.000 0.240 159 A C 1.131 178.458 177.584 -0.427 0.000 1.053 159 A CA 0.044 51.938 52.037 -0.238 0.000 0.755 159 A CB 0.243 19.096 19.000 -0.243 0.000 0.978 159 A HN 0.765 nan 8.150 nan 0.000 0.507 160 R N 1.137 121.511 120.500 -0.210 0.000 2.139 160 R HA -0.234 4.103 4.340 -0.006 0.000 0.243 160 R C 1.673 177.828 176.300 -0.242 0.000 1.145 160 R CA 2.316 58.304 56.100 -0.187 0.000 0.976 160 R CB -0.511 29.743 30.300 -0.077 0.000 0.866 160 R HN 1.047 nan 8.270 nan 0.000 0.449 161 Y N -0.572 119.552 120.300 -0.293 0.000 2.497 161 Y HA -0.075 4.472 4.550 -0.006 0.000 0.292 161 Y C 1.653 177.154 175.900 -0.665 0.000 1.137 161 Y CA 0.685 58.561 58.100 -0.373 0.000 1.285 161 Y CB -0.251 38.093 38.460 -0.194 0.000 0.991 161 Y HN -0.093 nan 8.280 nan 0.000 0.556 162 V N -1.684 117.451 119.914 -1.298 0.000 3.644 162 V HA 0.294 4.411 4.120 -0.006 0.000 0.267 162 V C 0.927 176.354 176.094 -1.112 0.000 1.277 162 V CA -0.520 60.853 62.300 -1.545 0.000 1.096 162 V CB -0.551 29.882 31.823 -2.317 0.000 0.828 162 V HN 0.151 nan 8.190 nan 0.000 0.446 163 R N 1.624 121.661 120.500 -0.772 0.000 2.538 163 R HA 0.384 4.720 4.340 -0.006 0.000 0.282 163 R C 1.473 177.676 176.300 -0.162 0.000 1.009 163 R CA 0.914 56.833 56.100 -0.301 0.000 1.063 163 R CB 0.088 30.286 30.300 -0.171 0.000 0.945 163 R HN 0.700 nan 8.270 nan 0.000 0.414 164 G N 1.775 110.578 108.800 0.005 0.000 2.189 164 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.267 164 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.267 164 G C -0.003 174.885 174.900 -0.021 0.000 0.975 164 G CA 0.205 45.303 45.100 -0.003 0.000 0.644 164 G HN 0.419 nan 8.290 nan 0.000 0.537 165 K N 0.878 121.237 120.400 -0.068 0.000 2.118 165 K HA 0.568 4.884 4.320 -0.006 0.000 0.264 165 K C 0.211 176.925 176.600 0.190 0.000 1.000 165 K CA -0.130 56.133 56.287 -0.041 0.000 0.929 165 K CB 1.059 33.382 32.500 -0.295 0.000 1.021 165 K HN 0.117 nan 8.250 nan 0.000 0.463 166 T N 0.808 115.460 114.554 0.163 0.000 2.795 166 T HA 0.599 4.946 4.350 -0.006 0.000 0.282 166 T C 0.208 174.944 174.700 0.060 0.000 0.980 166 T CA -0.596 61.571 62.100 0.111 0.000 1.012 166 T CB 1.496 70.374 68.868 0.017 0.000 0.936 166 T HN 0.681 nan 8.240 nan 0.000 0.457 167 G N 1.267 109.942 108.800 -0.208 0.000 2.866 167 G HA2 0.663 4.620 3.960 -0.006 0.000 0.289 167 G HA3 0.663 4.620 3.960 -0.006 0.000 0.289 167 G C -1.238 173.401 174.900 -0.435 0.000 1.396 167 G CA -0.656 44.087 45.100 -0.596 0.000 0.848 167 G HN 0.592 nan 8.290 nan 0.000 0.515 168 T N 0.393 114.682 114.554 -0.442 0.000 2.807 168 T HA 0.465 4.812 4.350 -0.006 0.000 0.279 168 T C -0.010 174.534 174.700 -0.261 0.000 0.993 168 T CA -0.284 61.646 62.100 -0.284 0.000 0.970 168 T CB 1.749 70.501 68.868 -0.194 0.000 0.950 168 T HN 0.405 nan 8.240 nan 0.000 0.441 169 V N 4.399 124.194 119.914 -0.199 0.000 2.485 169 V HA 0.025 4.142 4.120 -0.006 0.000 0.287 169 V C 1.281 177.353 176.094 -0.037 0.000 1.022 169 V CA 0.299 62.528 62.300 -0.119 0.000 1.067 169 V CB 0.675 32.426 31.823 -0.120 0.000 0.967 169 V HN 0.853 nan 8.190 nan 0.000 0.479 170 V N 3.984 123.908 119.914 0.018 0.000 2.685 170 V HA 0.190 4.306 4.120 -0.006 0.000 0.244 170 V C 0.677 176.804 176.094 0.056 0.000 1.054 170 V CA 1.051 63.395 62.300 0.073 0.000 1.076 170 V CB -0.079 31.861 31.823 0.195 0.000 0.725 170 V HN 0.882 nan 8.190 nan 0.000 0.467 171 K N -0.646 119.771 120.400 0.029 0.000 2.572 171 K HA 0.323 4.639 4.320 -0.006 0.000 0.263 171 K C -1.648 174.854 176.600 -0.162 0.000 0.932 171 K CA -0.687 55.545 56.287 -0.091 0.000 0.838 171 K CB 1.794 34.161 32.500 -0.221 0.000 1.366 171 K HN 0.281 nan 8.250 nan 0.000 0.425 172 H N 2.679 121.635 119.070 -0.190 0.000 2.552 172 H HA 0.312 4.864 4.556 -0.006 0.000 0.311 172 H C -0.092 175.051 175.328 -0.309 0.000 1.071 172 H CA -0.045 55.867 56.048 -0.226 0.000 1.307 172 H CB 0.673 30.400 29.762 -0.057 0.000 1.416 172 H HN 0.581 nan 8.280 nan 0.000 0.464 173 H N 3.622 122.406 119.070 -0.476 0.000 2.551 173 H HA 0.257 4.810 4.556 -0.006 0.000 0.271 173 H C 1.133 176.285 175.328 -0.293 0.000 0.984 173 H CA 0.610 56.485 56.048 -0.288 0.000 1.164 173 H CB 0.429 30.119 29.762 -0.121 0.000 1.437 173 H HN 0.921 nan 8.280 nan 0.000 0.550 174 G N 0.478 108.860 108.800 -0.696 0.000 2.549 174 G HA2 0.027 3.983 3.960 -0.006 0.000 0.404 174 G HA3 0.027 3.983 3.960 -0.006 0.000 0.404 174 G C -0.833 174.103 174.900 0.061 0.000 1.292 174 G CA -0.464 44.491 45.100 -0.242 0.000 0.935 174 G HN 0.508 nan 8.290 nan 0.000 0.512 175 A N -0.652 122.123 122.820 -0.076 0.000 2.303 175 A HA 0.920 5.236 4.320 -0.006 0.000 0.317 175 A C -0.790 176.628 177.584 -0.277 0.000 1.149 175 A CA -0.138 51.818 52.037 -0.135 0.000 0.822 175 A CB 0.877 19.676 19.000 -0.334 0.000 1.131 175 A HN 1.453 nan 8.150 nan 0.000 0.493 176 Y N -0.197 120.159 120.300 0.092 0.000 2.644 176 Y HA 0.442 4.989 4.550 -0.006 0.000 0.338 176 Y C 0.315 176.395 175.900 0.299 0.000 1.119 176 Y CA -0.871 57.346 58.100 0.196 0.000 1.060 176 Y CB 1.201 39.811 38.460 0.250 0.000 1.294 176 Y HN 0.584 nan 8.280 nan 0.000 0.472 177 I N 2.190 123.013 120.570 0.421 0.000 2.826 177 I HA -0.206 3.961 4.170 -0.006 0.000 0.295 177 I C -0.640 175.651 176.117 0.290 0.000 1.213 177 I CA 0.589 62.062 61.300 0.288 0.000 1.436 177 I CB 0.053 38.187 38.000 0.225 0.000 1.348 177 I HN 0.428 nan 8.210 nan 0.000 0.570 178 Y N 9.938 130.207 120.300 -0.050 0.000 2.383 178 Y HA 0.288 4.835 4.550 -0.005 0.000 0.344 178 Y C -1.933 173.751 175.900 -0.360 0.000 0.986 178 Y CA -2.855 55.023 58.100 -0.369 0.000 1.175 178 Y CB 0.982 39.326 38.460 -0.194 0.000 1.152 178 Y HN 0.391 nan 8.280 nan 0.000 0.511 179 P HA -0.159 nan 4.420 nan 0.000 0.215 179 P C 0.826 177.827 177.300 -0.498 0.000 1.153 179 P CA 1.993 64.786 63.100 -0.511 0.000 0.853 179 P CB 0.478 31.819 31.700 -0.597 0.000 0.788 180 D N -1.578 118.233 120.400 -0.981 0.000 2.221 180 D HA -0.128 4.508 4.640 -0.006 0.000 0.204 180 D C 1.824 177.882 176.300 -0.404 0.000 0.982 180 D CA 1.865 55.449 54.000 -0.694 0.000 0.857 180 D CB -0.739 39.614 40.800 -0.745 0.000 0.934 180 D HN 0.340 nan 8.370 nan 0.000 0.475 181 T N -2.668 111.670 114.554 -0.360 0.000 3.045 181 T HA 0.307 4.654 4.350 -0.006 0.000 0.239 181 T C 2.115 176.771 174.700 -0.073 0.000 1.008 181 T CA 0.508 62.547 62.100 -0.102 0.000 1.143 181 T CB -0.454 68.442 68.868 0.047 0.000 0.894 181 T HN 0.041 nan 8.240 nan 0.000 0.451 182 A N 2.020 124.794 122.820 -0.076 0.000 1.883 182 A HA 0.217 4.534 4.320 -0.006 0.000 0.217 182 A C 2.628 180.194 177.584 -0.030 0.000 1.186 182 A CA 1.798 53.818 52.037 -0.029 0.000 0.624 182 A CB -1.650 17.347 19.000 -0.004 0.000 0.822 182 A HN 0.631 nan 8.150 nan 0.000 0.444 183 G N -1.013 107.761 108.800 -0.044 0.000 2.559 183 G HA2 -0.119 3.838 3.960 -0.006 0.000 0.216 183 G HA3 -0.119 3.838 3.960 -0.006 0.000 0.216 183 G C 0.912 175.773 174.900 -0.066 0.000 1.126 183 G CA 0.711 45.748 45.100 -0.105 0.000 0.778 183 G HN 0.539 nan 8.290 nan 0.000 0.543 184 N N 0.332 118.993 118.700 -0.066 0.000 2.234 184 N HA 0.144 4.881 4.740 -0.006 0.000 0.227 184 N C 1.378 176.914 175.510 0.043 0.000 1.151 184 N CA 0.566 53.604 53.050 -0.020 0.000 0.865 184 N CB 0.778 39.206 38.487 -0.099 0.000 1.066 184 N HN 0.284 nan 8.380 nan 0.000 0.515 185 G N 1.145 109.970 108.800 0.041 0.000 2.198 185 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 185 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 185 G C 0.510 175.420 174.900 0.017 0.000 1.025 185 G CA 0.107 45.227 45.100 0.033 0.000 0.769 185 G HN 0.403 nan 8.290 nan 0.000 0.507 186 L N -0.088 121.140 121.223 0.008 0.000 2.769 186 L HA 0.514 4.851 4.340 -0.006 0.000 0.240 186 L C 1.476 178.356 176.870 0.018 0.000 1.163 186 L CA 0.235 55.082 54.840 0.012 0.000 0.962 186 L CB -0.163 41.903 42.059 0.011 0.000 1.258 186 L HN 1.037 nan 8.230 nan 0.000 0.513 187 G N 0.427 109.235 108.800 0.014 0.000 2.712 187 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.683 187 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.683 187 G C 0.203 175.125 174.900 0.037 0.000 1.320 187 G CA -0.301 44.812 45.100 0.021 0.000 0.847 187 G HN 0.245 nan 8.290 nan 0.000 0.553 188 E N -0.767 119.461 120.200 0.046 0.000 2.077 188 E HA -0.059 4.287 4.350 -0.006 0.000 0.193 188 E C 1.586 178.245 176.600 0.099 0.000 0.989 188 E CA 1.087 57.529 56.400 0.070 0.000 0.800 188 E CB -0.236 29.503 29.700 0.065 0.000 0.746 188 E HN 0.994 nan 8.360 nan 0.000 0.452 189 C N 1.960 121.309 119.300 0.081 0.000 2.955 189 C HA -0.108 4.349 4.460 -0.006 0.000 0.234 189 C C -2.182 172.862 174.990 0.090 0.000 1.398 189 C CA -0.913 58.155 59.018 0.084 0.000 2.269 189 C CB -2.576 25.238 27.740 0.123 0.000 1.470 189 C HN 0.257 nan 8.230 nan 0.000 0.438 190 P HA 0.131 nan 4.420 nan 0.000 0.264 190 P C 0.371 177.664 177.300 -0.012 0.000 1.179 190 P CA 1.135 64.273 63.100 0.062 0.000 0.763 190 P CB 0.495 32.199 31.700 0.006 0.000 0.806 191 E N 1.205 121.442 120.200 0.062 0.000 2.367 191 E HA 0.256 4.602 4.350 -0.006 0.000 0.273 191 E C -0.317 176.341 176.600 0.096 0.000 0.903 191 E CA -0.679 55.722 56.400 0.002 0.000 0.764 191 E CB 1.160 30.806 29.700 -0.090 0.000 1.252 191 E HN 0.530 nan 8.360 nan 0.000 0.446 192 H N 1.104 120.252 119.070 0.130 0.000 2.897 192 H HA 0.114 4.667 4.556 -0.006 0.000 0.347 192 H C -0.204 175.076 175.328 -0.081 0.000 1.068 192 H CA 0.166 56.252 56.048 0.063 0.000 1.426 192 H CB 0.737 30.528 29.762 0.049 0.000 1.410 192 H HN 0.159 nan 8.280 nan 0.000 0.597 193 L N 4.128 125.277 121.223 -0.122 0.000 2.329 193 L HA 0.352 4.688 4.340 -0.006 0.000 0.279 193 L C -1.503 175.140 176.870 -0.378 0.000 1.014 193 L CA -0.543 54.101 54.840 -0.327 0.000 0.814 193 L CB 0.924 42.736 42.059 -0.412 0.000 1.257 193 L HN 0.414 nan 8.230 nan 0.000 0.424 194 Y N 1.393 121.729 120.300 0.059 0.000 2.524 194 Y HA 0.549 5.096 4.550 -0.006 0.000 0.347 194 Y C 0.013 175.972 175.900 0.098 0.000 1.005 194 Y CA -0.907 57.249 58.100 0.095 0.000 1.025 194 Y CB 2.233 40.757 38.460 0.107 0.000 1.275 194 Y HN 0.437 nan 8.280 nan 0.000 0.460 195 T N 3.087 117.798 114.554 0.262 0.000 2.767 195 T HA 0.576 4.922 4.350 -0.006 0.000 0.288 195 T C -0.633 174.175 174.700 0.180 0.000 0.963 195 T CA -0.521 61.739 62.100 0.268 0.000 1.019 195 T CB 0.571 69.642 68.868 0.338 0.000 0.923 195 T HN 0.338 nan 8.240 nan 0.000 0.468 196 V N 4.066 124.066 119.914 0.143 0.000 2.604 196 V HA 0.526 4.642 4.120 -0.006 0.000 0.305 196 V C 0.174 176.057 176.094 -0.352 0.000 1.043 196 V CA -1.106 61.111 62.300 -0.138 0.000 0.888 196 V CB 1.913 33.608 31.823 -0.213 0.000 0.995 196 V HN 0.717 nan 8.190 nan 0.000 0.429 197 R N 3.296 123.446 120.500 -0.584 0.000 2.265 197 R HA 0.575 4.911 4.340 -0.006 0.000 0.319 197 R C -1.815 174.058 176.300 -0.713 0.000 1.006 197 R CA -0.282 55.366 56.100 -0.753 0.000 0.880 197 R CB 0.660 30.514 30.300 -0.744 0.000 1.077 197 R HN 0.563 nan 8.270 nan 0.000 0.454 198 F N 2.294 122.085 119.950 -0.264 0.000 2.493 198 F HA 0.227 4.750 4.527 -0.006 0.000 0.329 198 F C 0.708 176.417 175.800 -0.151 0.000 1.126 198 F CA -0.733 57.157 58.000 -0.184 0.000 0.937 198 F CB 2.157 41.044 39.000 -0.188 0.000 1.146 198 F HN 0.489 nan 8.300 nan 0.000 0.442 199 T N -0.514 114.062 114.554 0.036 0.000 2.898 199 T HA 0.387 4.733 4.350 -0.006 0.000 0.301 199 T C 1.165 175.879 174.700 0.023 0.000 1.049 199 T CA -0.211 61.904 62.100 0.025 0.000 1.095 199 T CB 1.568 70.442 68.868 0.011 0.000 0.976 199 T HN 0.737 nan 8.240 nan 0.000 0.539 200 A N 1.406 124.269 122.820 0.072 0.000 1.972 200 A HA -0.085 4.232 4.320 -0.006 0.000 0.219 200 A C 2.465 180.094 177.584 0.074 0.000 1.169 200 A CA 0.976 53.087 52.037 0.123 0.000 0.635 200 A CB -0.712 18.446 19.000 0.262 0.000 0.810 200 A HN 0.843 nan 8.150 nan 0.000 0.446 201 Q N -0.582 119.255 119.800 0.062 0.000 2.119 201 Q HA -0.186 4.150 4.340 -0.006 0.000 0.201 201 Q C 1.931 177.924 176.000 -0.012 0.000 0.972 201 Q CA 1.702 57.535 55.803 0.049 0.000 0.847 201 Q CB -0.320 28.443 28.738 0.042 0.000 0.903 201 Q HN 0.836 nan 8.270 nan 0.000 0.433 202 E N 0.990 121.162 120.200 -0.047 0.000 2.072 202 E HA -0.095 4.251 4.350 -0.006 0.000 0.191 202 E C 1.960 178.444 176.600 -0.194 0.000 0.985 202 E CA 0.864 57.220 56.400 -0.075 0.000 0.801 202 E CB -0.183 29.504 29.700 -0.021 0.000 0.750 202 E HN 0.297 nan 8.360 nan 0.000 0.452 203 L N -1.384 119.615 121.223 -0.374 0.000 2.095 203 L HA -0.001 4.335 4.340 -0.006 0.000 0.204 203 L C 1.682 178.100 176.870 -0.754 0.000 1.080 203 L CA 1.103 55.470 54.840 -0.788 0.000 0.759 203 L CB -0.328 40.935 42.059 -1.326 0.000 0.914 203 L HN 0.261 nan 8.230 nan 0.000 0.439 204 W N -0.765 120.533 121.300 -0.003 0.000 3.008 204 W HA 0.467 5.124 4.660 -0.006 0.000 0.355 204 W C 1.299 177.812 176.519 -0.010 0.000 1.095 204 W CA 0.153 57.490 57.345 -0.014 0.000 1.738 204 W CB 0.114 29.561 29.460 -0.021 0.000 1.091 204 W HN 0.189 nan 8.180 nan 0.000 0.574 205 G N 2.347 111.222 108.800 0.124 0.000 2.553 205 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.242 205 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.242 205 G C -1.126 173.834 174.900 0.099 0.000 1.277 205 G CA 0.014 45.165 45.100 0.085 0.000 0.910 205 G HN -0.035 nan 8.290 nan 0.000 0.576 206 P HA -0.023 nan 4.420 nan 0.000 0.221 206 P C 1.102 178.444 177.300 0.070 0.000 1.145 206 P CA 1.875 65.011 63.100 0.061 0.000 0.795 206 P CB -0.071 31.654 31.700 0.041 0.000 0.775 207 E N 0.052 120.305 120.200 0.088 0.000 2.427 207 E HA 0.097 4.443 4.350 -0.006 0.000 0.196 207 E C 1.419 178.072 176.600 0.088 0.000 1.028 207 E CA 0.210 56.649 56.400 0.065 0.000 0.864 207 E CB -0.809 28.916 29.700 0.041 0.000 0.813 207 E HN 0.259 nan 8.360 nan 0.000 0.514 208 G N 0.567 109.479 108.800 0.186 0.000 2.527 208 G HA2 0.001 3.957 3.960 -0.006 0.000 0.248 208 G HA3 0.001 3.957 3.960 -0.006 0.000 0.248 208 G C -0.343 174.647 174.900 0.150 0.000 1.231 208 G CA -0.593 44.666 45.100 0.264 0.000 0.838 208 G HN -0.001 nan 8.290 nan 0.000 0.570 209 D N 1.846 122.332 120.400 0.144 0.000 2.450 209 D HA 0.026 4.662 4.640 -0.006 0.000 0.247 209 D C -0.886 175.470 176.300 0.093 0.000 1.162 209 D CA -1.230 52.825 54.000 0.092 0.000 0.879 209 D CB 1.701 42.553 40.800 0.087 0.000 1.163 209 D HN 0.103 nan 8.370 nan 0.000 0.472 210 P HA -0.082 nan 4.420 nan 0.000 0.230 210 P C 0.222 177.556 177.300 0.056 0.000 1.158 210 P CA 0.580 63.714 63.100 0.057 0.000 0.769 210 P CB 0.415 32.140 31.700 0.042 0.000 0.807 211 N N -0.393 118.344 118.700 0.062 0.000 2.672 211 N HA 0.194 4.931 4.740 -0.006 0.000 0.295 211 N C -1.523 174.035 175.510 0.080 0.000 1.924 211 N CA -0.184 52.903 53.050 0.062 0.000 0.851 211 N CB 0.283 38.800 38.487 0.049 0.000 1.281 211 N HN -0.171 nan 8.380 nan 0.000 0.494 212 S N -0.685 115.075 115.700 0.099 0.000 2.556 212 S HA 0.799 5.266 4.470 -0.006 0.000 0.271 212 S C -1.474 173.211 174.600 0.141 0.000 1.135 212 S CA -0.290 57.987 58.200 0.128 0.000 0.858 212 S CB 1.098 64.381 63.200 0.139 0.000 1.114 212 S HN 0.058 nan 8.310 nan 0.000 0.468 213 S N 1.257 117.063 115.700 0.177 0.000 2.546 213 S HA 0.684 5.151 4.470 -0.006 0.000 0.274 213 S C -1.444 173.300 174.600 0.239 0.000 1.121 213 S CA -0.561 57.730 58.200 0.152 0.000 0.887 213 S CB 1.798 65.047 63.200 0.082 0.000 1.094 213 S HN 0.630 nan 8.310 nan 0.000 0.474 214 V N 2.994 123.030 119.914 0.203 0.000 2.459 214 V HA 0.458 4.575 4.120 -0.006 0.000 0.295 214 V C -1.511 174.751 176.094 0.279 0.000 1.029 214 V CA -0.612 61.886 62.300 0.331 0.000 0.874 214 V CB 1.039 33.083 31.823 0.367 0.000 0.985 214 V HN 0.835 nan 8.190 nan 0.000 0.438 215 Y N 4.384 124.855 120.300 0.285 0.000 2.341 215 Y HA 0.559 5.106 4.550 -0.006 0.000 0.340 215 Y C -0.423 175.693 175.900 0.359 0.000 0.997 215 Y CA -0.547 57.715 58.100 0.270 0.000 1.149 215 Y CB 1.138 39.697 38.460 0.166 0.000 1.171 215 Y HN 0.637 nan 8.280 nan 0.000 0.494 216 Y N 2.445 122.957 120.300 0.354 0.000 2.442 216 Y HA 0.400 4.946 4.550 -0.006 0.000 0.344 216 Y C -0.984 175.096 175.900 0.300 0.000 0.976 216 Y CA -1.238 57.050 58.100 0.313 0.000 1.040 216 Y CB 1.181 39.799 38.460 0.264 0.000 1.228 216 Y HN 0.550 nan 8.280 nan 0.000 0.451 217 D N 4.459 124.820 120.400 -0.065 0.000 2.308 217 D HA 0.340 4.977 4.640 -0.006 0.000 0.251 217 D C -1.055 175.335 176.300 0.151 0.000 1.127 217 D CA 0.283 54.266 54.000 -0.029 0.000 0.876 217 D CB 0.733 41.361 40.800 -0.287 0.000 1.176 217 D HN 0.468 nan 8.370 nan 0.000 0.446 218 C N 3.563 123.018 119.300 0.258 0.000 2.396 218 C HA 0.379 4.835 4.460 -0.006 0.000 0.321 218 C C 0.236 175.321 174.990 0.158 0.000 1.233 218 C CA -1.286 58.010 59.018 0.463 0.000 1.440 218 C CB 0.719 28.826 27.740 0.612 0.000 2.110 218 C HN 0.519 nan 8.230 nan 0.000 0.473 219 W N 1.671 122.864 121.300 -0.179 0.000 2.184 219 W HA 0.133 4.790 4.660 -0.006 0.000 0.338 219 W C 1.431 177.955 176.519 0.008 0.000 1.257 219 W CA 0.195 57.447 57.345 -0.155 0.000 1.243 219 W CB 0.527 29.782 29.460 -0.343 0.000 1.122 219 W HN 0.927 nan 8.180 nan 0.000 0.585 220 E N 1.562 122.000 120.200 0.396 0.000 2.108 220 E HA -0.245 4.102 4.350 -0.006 0.000 0.203 220 E C -0.719 176.063 176.600 0.304 0.000 1.022 220 E CA 2.043 58.718 56.400 0.458 0.000 0.823 220 E CB -0.704 29.253 29.700 0.428 0.000 0.744 220 E HN 0.116 nan 8.360 nan 0.000 0.456 221 P HA -0.127 nan 4.420 nan 0.000 0.226 221 P C 0.326 177.797 177.300 0.284 0.000 1.153 221 P CA 0.900 64.112 63.100 0.187 0.000 0.777 221 P CB -0.017 31.757 31.700 0.123 0.000 0.794 222 Y N -0.165 120.156 120.300 0.035 0.000 2.439 222 Y HA 0.059 4.606 4.550 -0.006 0.000 0.292 222 Y C 1.546 177.166 175.900 -0.467 0.000 1.130 222 Y CA -0.370 57.542 58.100 -0.313 0.000 1.254 222 Y CB -0.819 37.398 38.460 -0.405 0.000 1.000 222 Y HN 0.020 nan 8.280 nan 0.000 0.554 223 I N -1.001 119.542 120.570 -0.045 0.000 2.785 223 I HA 0.572 4.738 4.170 -0.006 0.000 0.302 223 I C -0.588 175.459 176.117 -0.117 0.000 1.069 223 I CA -1.231 59.966 61.300 -0.172 0.000 1.045 223 I CB 2.568 40.373 38.000 -0.324 0.000 1.236 223 I HN -0.035 nan 8.210 nan 0.000 0.429 224 E N 4.346 124.458 120.200 -0.147 0.000 2.288 224 E HA 0.524 4.870 4.350 -0.006 0.000 0.268 224 E C -1.475 175.061 176.600 -0.106 0.000 0.885 224 E CA -1.070 55.330 56.400 0.000 0.000 0.767 224 E CB 2.692 32.415 29.700 0.039 0.000 1.220 224 E HN 0.596 nan 8.360 nan 0.000 0.427 225 L N 3.019 124.289 121.223 0.078 0.000 2.453 225 L HA 0.075 4.412 4.340 -0.006 0.000 0.272 225 L C -0.007 176.862 176.870 -0.003 0.000 1.182 225 L CA 0.502 55.368 54.840 0.044 0.000 0.858 225 L CB 1.395 43.580 42.059 0.211 0.000 1.120 225 L HN 0.756 nan 8.230 nan 0.000 0.474 226 V N 1.681 121.572 119.914 -0.039 0.000 3.001 226 V HA 0.307 4.423 4.120 -0.006 0.000 0.228 226 V C -0.385 175.697 176.094 -0.020 0.000 1.204 226 V CA 0.313 62.595 62.300 -0.030 0.000 1.247 226 V CB 0.206 32.001 31.823 -0.047 0.000 1.093 226 V HN 0.747 nan 8.190 nan 0.000 0.504 227 D N -0.033 120.348 120.400 -0.031 0.000 2.863 227 D HA 0.365 5.002 4.640 -0.006 0.000 0.245 227 D C -0.415 175.873 176.300 -0.020 0.000 1.211 227 D CA 0.092 54.079 54.000 -0.022 0.000 0.888 227 D CB 2.397 43.180 40.800 -0.028 0.000 1.483 227 D HN 0.078 nan 8.370 nan 0.000 0.533 228 T N 0.000 114.551 114.554 -0.005 0.000 3.816 228 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 228 T CA 0.000 62.101 62.100 0.002 0.000 1.349 228 T CB 0.000 68.872 68.868 0.006 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658