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 1pqz_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSESGLRYAY TLVVDGTANT ARcFGTGHVD GEAFVGYSNN KTHGIGRWVN DATA SEQUENCE ASHVEEENKE FVRQcKELQA ELDKMQNNSA VIGVKTVQLD VGcTSKIEKH DATA SEQUENCE YAYDGNETED DTATSASERA RDcQKKLTEY RKLVLASAVS PQLEVERRSS DATA SEQUENCE GREGGMRLRc FARDYYPADL EIRWWKDDGG GGALPQTSKQ HHDPLPSGQG DATA SEQUENCE LYQKHIDVYV DGGLEHVYSc RVKGIATGLE LQIVRWKG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 5 G C 0.000 174.889 174.900 -0.018 0.000 0.946 5 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 6 S N 0.144 115.835 115.700 -0.015 0.000 2.687 6 S HA 0.254 4.734 4.470 0.017 0.000 0.248 6 S C 1.234 175.819 174.600 -0.025 0.000 1.390 6 S CA 0.959 59.149 58.200 -0.017 0.000 0.963 6 S CB 0.264 63.455 63.200 -0.014 0.000 0.957 6 S HN 0.890 nan 8.310 nan 0.000 0.584 7 E N -0.947 119.235 120.200 -0.030 0.000 3.916 7 E HA -0.194 4.166 4.350 0.017 0.000 0.331 7 E C 0.036 176.624 176.600 -0.019 0.000 0.729 7 E CA 0.606 56.980 56.400 -0.044 0.000 1.222 7 E CB -1.326 28.330 29.700 -0.073 0.000 1.633 7 E HN 0.567 nan 8.360 nan 0.000 0.437 8 S N -0.228 115.465 115.700 -0.011 0.000 2.631 8 S HA 0.183 4.663 4.470 0.017 0.000 0.311 8 S C 0.702 175.306 174.600 0.006 0.000 1.254 8 S CA 1.681 59.879 58.200 -0.004 0.000 1.039 8 S CB 0.401 63.597 63.200 -0.006 0.000 0.753 8 S HN 0.928 nan 8.310 nan 0.000 0.494 9 G N 2.973 111.777 108.800 0.007 0.000 2.660 9 G HA2 -0.187 3.783 3.960 0.017 0.000 0.215 9 G HA3 -0.187 3.783 3.960 0.017 0.000 0.215 9 G C -0.682 174.237 174.900 0.032 0.000 1.345 9 G CA -0.264 44.845 45.100 0.015 0.000 0.877 9 G HN 1.122 nan 8.290 nan 0.000 0.549 10 L N 1.441 122.689 121.223 0.041 0.000 2.268 10 L HA 0.630 4.980 4.340 0.017 0.000 0.289 10 L C 0.947 177.816 176.870 -0.003 0.000 1.064 10 L CA -0.667 54.197 54.840 0.040 0.000 0.824 10 L CB 0.372 42.485 42.059 0.090 0.000 1.202 10 L HN 0.761 nan 8.230 nan 0.000 0.433 11 R N 3.147 123.618 120.500 -0.048 0.000 2.534 11 R HA 0.520 4.870 4.340 0.017 0.000 0.301 11 R C -1.901 174.335 176.300 -0.107 0.000 0.961 11 R CA -0.712 55.374 56.100 -0.023 0.000 0.871 11 R CB 1.295 31.601 30.300 0.011 0.000 1.170 11 R HN 0.248 nan 8.270 nan 0.000 0.446 12 Y N 1.407 121.817 120.300 0.183 0.000 2.352 12 Y HA 0.600 5.160 4.550 0.016 0.000 0.339 12 Y C -0.110 175.866 175.900 0.125 0.000 0.992 12 Y CA -0.855 57.322 58.100 0.128 0.000 1.100 12 Y CB 2.580 41.074 38.460 0.057 0.000 1.192 12 Y HN 0.861 nan 8.280 nan 0.000 0.458 13 A N 4.064 127.012 122.820 0.214 0.000 2.267 13 A HA 0.644 4.975 4.320 0.017 0.000 0.315 13 A C -1.745 175.861 177.584 0.037 0.000 1.297 13 A CA -0.508 51.616 52.037 0.146 0.000 0.865 13 A CB -0.164 18.928 19.000 0.153 0.000 1.165 13 A HN 0.729 nan 8.150 nan 0.000 0.513 14 Y N 1.170 121.501 120.300 0.052 0.000 2.341 14 Y HA 0.556 5.115 4.550 0.016 0.000 0.337 14 Y C 0.654 176.433 175.900 -0.201 0.000 1.014 14 Y CA 0.106 58.188 58.100 -0.030 0.000 1.111 14 Y CB 2.463 40.921 38.460 -0.003 0.000 1.194 14 Y HN 0.586 nan 8.280 nan 0.000 0.462 15 T N 4.756 119.117 114.554 -0.323 0.000 2.861 15 T HA 0.497 4.857 4.350 0.017 0.000 0.287 15 T C -1.648 172.774 174.700 -0.463 0.000 1.003 15 T CA -0.602 61.160 62.100 -0.565 0.000 0.977 15 T CB 1.361 69.486 68.868 -1.239 0.000 0.996 15 T HN 0.330 nan 8.240 nan 0.000 0.448 16 L N 4.720 125.831 121.223 -0.187 0.000 2.372 16 L HA 0.675 5.026 4.340 0.017 0.000 0.273 16 L C -0.597 176.287 176.870 0.023 0.000 0.989 16 L CA -0.808 54.009 54.840 -0.038 0.000 0.841 16 L CB 1.296 43.368 42.059 0.023 0.000 1.225 16 L HN 0.564 nan 8.230 nan 0.000 0.414 17 V N 3.677 123.644 119.914 0.088 0.000 2.407 17 V HA 0.680 4.810 4.120 0.017 0.000 0.278 17 V C -0.404 175.749 176.094 0.098 0.000 1.037 17 V CA -0.597 61.773 62.300 0.117 0.000 0.900 17 V CB 1.452 33.383 31.823 0.179 0.000 0.983 17 V HN 0.421 nan 8.190 nan 0.000 0.459 18 V N 4.289 124.254 119.914 0.086 0.000 2.318 18 V HA 0.335 4.465 4.120 0.017 0.000 0.271 18 V C 0.220 176.352 176.094 0.062 0.000 1.030 18 V CA 0.020 62.363 62.300 0.072 0.000 0.844 18 V CB 0.814 32.680 31.823 0.071 0.000 1.015 18 V HN 1.062 nan 8.190 nan 0.000 0.460 19 D N 3.875 124.308 120.400 0.056 0.000 3.168 19 D HA 0.260 4.910 4.640 0.017 0.000 0.255 19 D C 1.775 178.097 176.300 0.037 0.000 1.314 19 D CA 0.445 54.472 54.000 0.045 0.000 0.900 19 D CB 0.308 41.133 40.800 0.042 0.000 1.072 19 D HN 0.574 nan 8.370 nan 0.000 0.487 20 G N 0.170 108.992 108.800 0.037 0.000 2.626 20 G HA2 -0.423 3.548 3.960 0.017 0.000 0.224 20 G HA3 -0.423 3.548 3.960 0.017 0.000 0.224 20 G C 1.629 176.543 174.900 0.024 0.000 1.095 20 G CA 1.634 46.752 45.100 0.030 0.000 0.738 20 G HN 0.513 nan 8.290 nan 0.000 0.600 21 T N -2.411 112.157 114.554 0.023 0.000 2.996 21 T HA 0.356 4.717 4.350 0.017 0.000 0.271 21 T C 1.770 176.480 174.700 0.017 0.000 1.126 21 T CA 1.849 63.960 62.100 0.019 0.000 1.103 21 T CB -0.024 68.855 68.868 0.018 0.000 0.870 21 T HN 0.622 nan 8.240 nan 0.000 0.528 22 A N 0.285 123.117 122.820 0.020 0.000 1.791 22 A HA 0.574 4.905 4.320 0.017 0.000 0.177 22 A C 1.559 179.155 177.584 0.020 0.000 1.851 22 A CA 0.457 52.505 52.037 0.018 0.000 1.130 22 A CB 0.337 19.348 19.000 0.018 0.000 0.958 22 A HN 0.325 nan 8.150 nan 0.000 0.637 23 N N -4.250 114.465 118.700 0.025 0.000 2.630 23 N HA -0.014 4.737 4.740 0.017 0.000 0.379 23 N C 0.771 176.303 175.510 0.036 0.000 0.541 23 N CA 1.801 54.868 53.050 0.028 0.000 1.843 23 N CB -0.225 38.278 38.487 0.025 0.000 1.122 23 N HN 0.301 nan 8.380 nan 0.000 1.973 24 T N 1.685 116.260 114.554 0.036 0.000 13.157 24 T HA -0.314 4.046 4.350 0.017 0.000 0.419 24 T C 0.770 175.503 174.700 0.056 0.000 1.441 24 T CA 3.749 65.876 62.100 0.044 0.000 2.364 24 T CB -1.872 67.023 68.868 0.046 0.000 2.813 24 T HN 1.687 nan 8.240 nan 0.000 0.644 25 A N 2.953 125.809 122.820 0.061 0.000 2.409 25 A HA -0.235 4.096 4.320 0.017 0.000 0.290 25 A C 0.486 178.122 177.584 0.086 0.000 1.440 25 A CA 2.087 54.166 52.037 0.071 0.000 0.775 25 A CB -1.380 17.657 19.000 0.061 0.000 1.069 25 A HN 0.668 nan 8.150 nan 0.000 0.389 26 R N -1.279 119.282 120.500 0.102 0.000 2.539 26 R HA 0.452 4.802 4.340 0.017 0.000 0.275 26 R C 0.087 176.489 176.300 0.170 0.000 1.077 26 R CA 0.184 56.361 56.100 0.128 0.000 1.097 26 R CB 1.064 31.442 30.300 0.130 0.000 1.018 26 R HN 0.613 nan 8.270 nan 0.000 0.483 27 c N 3.749 122.466 118.600 0.195 0.000 2.529 27 c HA 0.849 5.430 4.570 0.017 0.000 0.329 27 c C -1.437 172.852 174.090 0.332 0.000 1.194 27 c CA -0.542 55.921 56.329 0.223 0.000 1.779 27 c CB 0.443 43.115 42.510 0.270 0.000 2.322 27 c HN 0.794 nan 8.230 nan 0.000 0.500 28 F N 2.650 122.706 119.950 0.176 0.000 2.654 28 F HA 0.738 5.273 4.527 0.012 0.000 0.314 28 F C -0.488 175.360 175.800 0.080 0.000 1.116 28 F CA -0.220 57.831 58.000 0.084 0.000 1.017 28 F CB 0.538 39.520 39.000 -0.030 0.000 1.285 28 F HN 0.874 nan 8.300 nan 0.000 0.448 29 G N 0.625 109.504 108.800 0.132 0.000 2.727 29 G HA2 0.767 4.737 3.960 0.017 0.000 0.289 29 G HA3 0.767 4.737 3.960 0.017 0.000 0.289 29 G C -1.728 173.101 174.900 -0.118 0.000 1.418 29 G CA -0.673 44.371 45.100 -0.093 0.000 0.818 29 G HN 1.144 nan 8.290 nan 0.000 0.486 30 T N -2.364 112.193 114.554 0.006 0.000 2.916 30 T HA 0.715 5.076 4.350 0.017 0.000 0.305 30 T C -0.106 174.582 174.700 -0.019 0.000 1.119 30 T CA -0.335 61.730 62.100 -0.058 0.000 1.008 30 T CB 1.942 70.758 68.868 -0.085 0.000 1.129 30 T HN 1.235 nan 8.240 nan 0.000 0.480 31 G N 1.188 109.812 108.800 -0.293 0.000 2.379 31 G HA2 0.651 4.622 3.960 0.017 0.000 0.327 31 G HA3 0.651 4.622 3.960 0.017 0.000 0.327 31 G C -0.961 173.535 174.900 -0.673 0.000 1.145 31 G CA -0.620 44.149 45.100 -0.551 0.000 0.905 31 G HN 0.843 nan 8.290 nan 0.000 0.466 32 H N 0.349 119.372 119.070 -0.078 0.000 2.768 32 H HA 0.486 5.053 4.556 0.017 0.000 0.371 32 H C -1.260 174.208 175.328 0.233 0.000 1.151 32 H CA -0.581 55.568 56.048 0.169 0.000 1.165 32 H CB 2.769 32.558 29.762 0.045 0.000 1.722 32 H HN 0.276 nan 8.280 nan 0.000 0.543 33 V N 2.693 122.821 119.914 0.358 0.000 2.376 33 V HA 0.043 4.173 4.120 0.017 0.000 0.287 33 V C -0.304 175.854 176.094 0.107 0.000 1.015 33 V CA -0.635 61.755 62.300 0.150 0.000 0.834 33 V CB 1.113 32.942 31.823 0.009 0.000 1.001 33 V HN 0.895 nan 8.190 nan 0.000 0.428 34 D N 4.645 125.081 120.400 0.060 0.000 2.708 34 D HA -0.205 4.445 4.640 0.017 0.000 0.236 34 D C 1.341 177.658 176.300 0.029 0.000 1.146 34 D CA 1.805 55.819 54.000 0.023 0.000 0.662 34 D CB -1.009 39.786 40.800 -0.008 0.000 1.059 34 D HN 1.333 nan 8.370 nan 0.000 0.428 35 G N -0.411 108.424 108.800 0.059 0.000 2.268 35 G HA2 -0.358 3.613 3.960 0.017 0.000 0.240 35 G HA3 -0.358 3.613 3.960 0.017 0.000 0.240 35 G C 0.184 175.177 174.900 0.155 0.000 1.010 35 G CA 0.467 45.592 45.100 0.042 0.000 0.618 35 G HN 0.502 nan 8.290 nan 0.000 0.516 36 E N 1.558 121.863 120.200 0.174 0.000 2.130 36 E HA 0.683 5.044 4.350 0.017 0.000 0.284 36 E C 0.673 177.458 176.600 0.308 0.000 1.018 36 E CA 0.397 56.919 56.400 0.204 0.000 0.817 36 E CB 0.615 30.375 29.700 0.101 0.000 1.078 36 E HN 0.942 nan 8.360 nan 0.000 0.396 37 A N 4.265 127.227 122.820 0.237 0.000 2.531 37 A HA 0.280 4.611 4.320 0.017 0.000 0.236 37 A C 0.136 177.776 177.584 0.093 0.000 1.062 37 A CA 0.365 52.379 52.037 -0.038 0.000 0.760 37 A CB -0.282 18.640 19.000 -0.130 0.000 0.995 37 A HN 0.838 nan 8.150 nan 0.000 0.501 38 F N 0.222 120.067 119.950 -0.176 0.000 2.964 38 F HA 0.579 5.117 4.527 0.018 0.000 0.371 38 F C -0.398 175.218 175.800 -0.306 0.000 1.026 38 F CA -0.442 57.367 58.000 -0.318 0.000 1.106 38 F CB 0.227 38.972 39.000 -0.424 0.000 1.135 38 F HN 0.386 nan 8.300 nan 0.000 0.557 39 V N 1.179 120.551 119.914 -0.904 0.000 2.817 39 V HA 0.796 4.926 4.120 0.017 0.000 0.303 39 V C -0.512 175.282 176.094 -0.500 0.000 1.151 39 V CA -0.437 61.480 62.300 -0.637 0.000 0.929 39 V CB 1.738 33.162 31.823 -0.665 0.000 1.030 39 V HN 0.464 nan 8.190 nan 0.000 0.427 40 G N 3.347 111.764 108.800 -0.638 0.000 2.495 40 G HA2 0.640 4.610 3.960 0.017 0.000 0.318 40 G HA3 0.640 4.610 3.960 0.017 0.000 0.318 40 G C -2.182 172.185 174.900 -0.888 0.000 1.257 40 G CA -0.549 44.090 45.100 -0.768 0.000 0.962 40 G HN 0.744 nan 8.290 nan 0.000 0.483 41 Y N 2.107 121.903 120.300 -0.840 0.000 2.329 41 Y HA 0.618 5.178 4.550 0.017 0.000 0.328 41 Y C -0.239 175.477 175.900 -0.307 0.000 0.992 41 Y CA -1.028 56.623 58.100 -0.748 0.000 1.151 41 Y CB 1.890 39.477 38.460 -1.456 0.000 1.150 41 Y HN 0.807 nan 8.280 nan 0.000 0.450 42 S N 4.180 119.491 115.700 -0.648 0.000 2.537 42 S HA 0.390 4.871 4.470 0.017 0.000 0.271 42 S C -0.918 173.406 174.600 -0.459 0.000 1.148 42 S CA -0.966 56.956 58.200 -0.463 0.000 0.868 42 S CB 1.589 64.660 63.200 -0.216 0.000 1.115 42 S HN 0.776 nan 8.310 nan 0.000 0.461 43 N N 2.254 120.746 118.700 -0.347 0.000 2.741 43 N HA -0.181 4.569 4.740 0.017 0.000 0.250 43 N C -0.336 175.032 175.510 -0.237 0.000 1.115 43 N CA 1.146 54.063 53.050 -0.222 0.000 0.724 43 N CB -1.654 36.743 38.487 -0.150 0.000 1.090 43 N HN 0.946 nan 8.380 nan 0.000 0.558 44 N N -2.187 116.252 118.700 -0.435 0.000 2.901 44 N HA -0.188 4.563 4.740 0.017 0.000 0.248 44 N C -0.814 174.696 175.510 0.001 0.000 1.044 44 N CA 1.522 54.472 53.050 -0.167 0.000 0.847 44 N CB -0.991 37.510 38.487 0.023 0.000 1.127 44 N HN 0.669 nan 8.380 nan 0.000 0.562 45 K N -0.051 120.237 120.400 -0.187 0.000 2.464 45 K HA 0.551 4.882 4.320 0.017 0.000 0.253 45 K C -0.625 176.028 176.600 0.088 0.000 0.933 45 K CA -0.656 55.666 56.287 0.059 0.000 0.801 45 K CB 1.837 34.351 32.500 0.022 0.000 1.271 45 K HN -0.210 nan 8.250 nan 0.000 0.430 46 T N 1.985 116.656 114.554 0.195 0.000 2.907 46 T HA 0.365 4.726 4.350 0.017 0.000 0.284 46 T C -0.762 173.964 174.700 0.043 0.000 1.004 46 T CA -0.540 61.612 62.100 0.087 0.000 1.063 46 T CB 0.358 69.335 68.868 0.181 0.000 0.992 46 T HN 0.791 nan 8.240 nan 0.000 0.483 47 H N -1.384 117.673 119.070 -0.023 0.000 2.930 47 H HA 0.691 5.257 4.556 0.017 0.000 0.371 47 H C 0.044 175.331 175.328 -0.070 0.000 1.169 47 H CA -1.172 54.850 56.048 -0.043 0.000 1.157 47 H CB 0.509 30.228 29.762 -0.072 0.000 1.789 47 H HN 0.765 nan 8.280 nan 0.000 0.547 48 G N 1.022 109.864 108.800 0.069 0.000 2.569 48 G HA2 0.499 4.470 3.960 0.017 0.000 0.249 48 G HA3 0.499 4.470 3.960 0.017 0.000 0.249 48 G C -0.646 174.258 174.900 0.007 0.000 1.216 48 G CA -0.663 44.420 45.100 -0.029 0.000 0.845 48 G HN 0.681 nan 8.290 nan 0.000 0.568 49 I N 0.087 120.593 120.570 -0.105 0.000 2.692 49 I HA 0.632 4.813 4.170 0.017 0.000 0.293 49 I C 0.398 176.443 176.117 -0.120 0.000 1.200 49 I CA -0.149 61.107 61.300 -0.072 0.000 1.036 49 I CB 2.183 40.138 38.000 -0.075 0.000 1.258 49 I HN 1.144 nan 8.210 nan 0.000 0.421 50 G N 4.320 113.076 108.800 -0.074 0.000 2.592 50 G HA2 -0.116 3.854 3.960 0.017 0.000 0.684 50 G HA3 -0.116 3.854 3.960 0.017 0.000 0.684 50 G C -0.236 174.535 174.900 -0.215 0.000 1.291 50 G CA -0.661 44.400 45.100 -0.065 0.000 0.891 50 G HN 0.694 nan 8.290 nan 0.000 0.544 51 R N -0.314 120.034 120.500 -0.253 0.000 2.334 51 R HA 0.195 4.545 4.340 0.017 0.000 0.212 51 R C 1.823 178.143 176.300 0.033 0.000 0.897 51 R CA 0.914 56.888 56.100 -0.210 0.000 1.056 51 R CB 0.189 30.229 30.300 -0.433 0.000 1.046 51 R HN 0.737 nan 8.270 nan 0.000 0.513 52 W N -0.849 120.486 121.300 0.057 0.000 2.901 52 W HA 0.308 4.978 4.660 0.017 0.000 0.281 52 W C 0.197 176.776 176.519 0.101 0.000 1.167 52 W CA -0.242 57.145 57.345 0.071 0.000 1.506 52 W CB -0.332 29.166 29.460 0.064 0.000 0.985 52 W HN -0.256 nan 8.180 nan 0.000 0.590 53 V N 5.647 125.190 119.914 -0.619 0.000 2.637 53 V HA 0.089 4.219 4.120 0.017 0.000 0.296 53 V C 0.073 176.192 176.094 0.041 0.000 1.046 53 V CA 0.077 62.133 62.300 -0.407 0.000 1.066 53 V CB 0.522 31.941 31.823 -0.673 0.000 0.968 53 V HN 0.343 nan 8.190 nan 0.000 0.483 54 N N 5.321 124.186 118.700 0.275 0.000 2.525 54 N HA 0.616 5.366 4.740 0.017 0.000 0.288 54 N C 0.544 176.084 175.510 0.051 0.000 1.242 54 N CA -0.193 52.910 53.050 0.088 0.000 0.905 54 N CB 1.518 40.017 38.487 0.020 0.000 1.258 54 N HN 0.564 nan 8.380 nan 0.000 0.551 55 A N -0.038 122.792 122.820 0.017 0.000 2.019 55 A HA -0.102 4.229 4.320 0.017 0.000 0.219 55 A C 1.925 179.527 177.584 0.029 0.000 1.164 55 A CA 1.644 53.699 52.037 0.030 0.000 0.644 55 A CB -1.222 17.791 19.000 0.020 0.000 0.805 55 A HN 0.664 nan 8.150 nan 0.000 0.449 56 S N -0.713 114.965 115.700 -0.037 0.000 2.356 56 S HA -0.148 4.333 4.470 0.017 0.000 0.223 56 S C 1.914 176.538 174.600 0.040 0.000 1.032 56 S CA 1.295 59.468 58.200 -0.046 0.000 1.005 56 S CB -0.558 62.555 63.200 -0.145 0.000 0.867 56 S HN 0.750 nan 8.310 nan 0.000 0.449 57 H N 0.768 119.943 119.070 0.175 0.000 2.321 57 H HA -0.008 4.558 4.556 0.017 0.000 0.300 57 H C 2.376 177.837 175.328 0.221 0.000 1.087 57 H CA 1.383 57.583 56.048 0.255 0.000 1.319 57 H CB -0.975 28.967 29.762 0.300 0.000 1.379 57 H HN 0.212 nan 8.280 nan 0.000 0.501 58 V N 1.471 121.549 119.914 0.274 0.000 2.255 58 V HA -0.228 3.902 4.120 0.017 0.000 0.247 58 V C 2.662 178.865 176.094 0.181 0.000 1.051 58 V CA 2.038 64.454 62.300 0.194 0.000 1.018 58 V CB -0.357 31.537 31.823 0.117 0.000 0.641 58 V HN 0.359 nan 8.190 nan 0.000 0.445 59 E N 0.054 120.339 120.200 0.142 0.000 2.058 59 E HA -0.273 4.087 4.350 0.017 0.000 0.194 59 E C 2.258 178.937 176.600 0.131 0.000 0.997 59 E CA 1.856 58.327 56.400 0.120 0.000 0.801 59 E CB -0.144 29.607 29.700 0.086 0.000 0.746 59 E HN 0.612 nan 8.360 nan 0.000 0.450 60 E N 0.800 121.092 120.200 0.153 0.000 2.058 60 E HA -0.172 4.188 4.350 0.017 0.000 0.194 60 E C 1.917 178.604 176.600 0.144 0.000 0.997 60 E CA 1.293 57.782 56.400 0.148 0.000 0.801 60 E CB -0.134 29.680 29.700 0.189 0.000 0.746 60 E HN 0.189 nan 8.360 nan 0.000 0.450 61 E N 0.124 120.448 120.200 0.207 0.000 2.153 61 E HA -0.192 4.168 4.350 0.017 0.000 0.194 61 E C 1.910 178.579 176.600 0.116 0.000 0.988 61 E CA 1.077 57.571 56.400 0.156 0.000 0.811 61 E CB -0.487 29.381 29.700 0.280 0.000 0.746 61 E HN 0.282 nan 8.360 nan 0.000 0.466 62 N N 1.389 120.209 118.700 0.200 0.000 2.104 62 N HA -0.178 4.572 4.740 0.017 0.000 0.190 62 N C 1.542 177.108 175.510 0.093 0.000 1.024 62 N CA 1.524 54.701 53.050 0.211 0.000 0.853 62 N CB 0.061 38.659 38.487 0.184 0.000 1.008 62 N HN 0.052 nan 8.380 nan 0.000 0.424 63 K N -0.132 120.301 120.400 0.055 0.000 2.020 63 K HA -0.222 4.108 4.320 0.017 0.000 0.212 63 K C 1.907 178.482 176.600 -0.042 0.000 1.050 63 K CA 1.632 57.928 56.287 0.015 0.000 0.929 63 K CB -0.242 32.267 32.500 0.015 0.000 0.714 63 K HN 0.193 nan 8.250 nan 0.000 0.443 64 E N 0.592 120.725 120.200 -0.110 0.000 2.077 64 E HA -0.143 4.218 4.350 0.017 0.000 0.193 64 E C 1.707 178.173 176.600 -0.224 0.000 0.989 64 E CA 1.254 57.527 56.400 -0.211 0.000 0.800 64 E CB -0.204 29.290 29.700 -0.343 0.000 0.746 64 E HN 0.162 nan 8.360 nan 0.000 0.452 65 F N -0.085 119.725 119.950 -0.234 0.000 2.069 65 F HA -0.220 4.317 4.527 0.017 0.000 0.298 65 F C 2.441 178.030 175.800 -0.353 0.000 1.113 65 F CA 1.319 59.104 58.000 -0.358 0.000 1.214 65 F CB -1.039 37.414 39.000 -0.912 0.000 0.978 65 F HN -0.064 nan 8.300 nan 0.000 0.474 66 V N 0.171 120.012 119.914 -0.122 0.000 2.231 66 V HA -0.357 3.773 4.120 0.017 0.000 0.248 66 V C 2.575 178.665 176.094 -0.008 0.000 1.054 66 V CA 2.345 64.634 62.300 -0.018 0.000 1.015 66 V CB -0.731 31.117 31.823 0.042 0.000 0.638 66 V HN 0.262 nan 8.190 nan 0.000 0.444 67 R N -0.410 120.067 120.500 -0.038 0.000 2.080 67 R HA -0.279 4.071 4.340 0.017 0.000 0.236 67 R C 2.467 178.712 176.300 -0.091 0.000 1.137 67 R CA 2.383 58.451 56.100 -0.053 0.000 0.943 67 R CB -0.360 29.900 30.300 -0.067 0.000 0.846 67 R HN 0.497 nan 8.270 nan 0.000 0.431 68 Q N 0.254 119.960 119.800 -0.157 0.000 2.084 68 Q HA -0.139 4.211 4.340 0.017 0.000 0.202 68 Q C 2.083 177.916 176.000 -0.279 0.000 0.978 68 Q CA 2.040 57.660 55.803 -0.305 0.000 0.844 68 Q CB -0.637 27.754 28.738 -0.579 0.000 0.898 68 Q HN 0.434 nan 8.270 nan 0.000 0.426 69 c N 0.790 119.323 118.600 -0.112 0.000 2.429 69 c HA -0.147 4.434 4.570 0.017 0.000 0.277 69 c C 2.482 176.582 174.090 0.018 0.000 1.262 69 c CA 1.350 57.690 56.329 0.018 0.000 1.733 69 c CB -0.891 41.739 42.510 0.201 0.000 2.010 69 c HN 0.732 nan 8.230 nan 0.000 0.483 70 K N 1.320 121.730 120.400 0.016 0.000 2.057 70 K HA -0.199 4.132 4.320 0.017 0.000 0.207 70 K C 1.824 178.422 176.600 -0.003 0.000 1.049 70 K CA 1.948 58.248 56.287 0.020 0.000 0.931 70 K CB -0.557 31.955 32.500 0.020 0.000 0.714 70 K HN 0.530 nan 8.250 nan 0.000 0.440 71 E N 0.502 120.682 120.200 -0.033 0.000 2.333 71 E HA -0.162 4.198 4.350 0.017 0.000 0.198 71 E C 1.827 178.413 176.600 -0.023 0.000 1.007 71 E CA 0.457 56.835 56.400 -0.036 0.000 0.845 71 E CB 0.073 29.735 29.700 -0.063 0.000 0.766 71 E HN 0.341 nan 8.360 nan 0.000 0.507 72 L N 0.600 121.806 121.223 -0.029 0.000 2.127 72 L HA -0.059 4.291 4.340 0.017 0.000 0.203 72 L C 2.042 178.934 176.870 0.036 0.000 1.080 72 L CA 1.493 56.339 54.840 0.009 0.000 0.768 72 L CB -0.083 41.963 42.059 -0.022 0.000 0.924 72 L HN 0.049 nan 8.230 nan 0.000 0.444 73 Q N -0.871 118.949 119.800 0.034 0.000 2.291 73 Q HA -0.081 4.269 4.340 0.017 0.000 0.205 73 Q C 2.106 178.125 176.000 0.031 0.000 0.970 73 Q CA 1.190 57.019 55.803 0.043 0.000 0.876 73 Q CB -0.172 28.595 28.738 0.047 0.000 0.935 73 Q HN 0.649 nan 8.270 nan 0.000 0.455 74 A N 1.132 123.963 122.820 0.019 0.000 1.855 74 A HA -0.122 4.209 4.320 0.017 0.000 0.213 74 A C 1.801 179.388 177.584 0.005 0.000 1.195 74 A CA 0.794 52.837 52.037 0.010 0.000 0.610 74 A CB -0.168 18.834 19.000 0.003 0.000 0.837 74 A HN 0.114 nan 8.150 nan 0.000 0.444 75 E N 0.019 120.220 120.200 0.002 0.000 2.393 75 E HA -0.163 4.198 4.350 0.017 0.000 0.201 75 E C 1.724 178.320 176.600 -0.008 0.000 1.025 75 E CA 0.570 56.961 56.400 -0.015 0.000 0.856 75 E CB -0.383 29.301 29.700 -0.026 0.000 0.771 75 E HN 0.683 nan 8.360 nan 0.000 0.526 76 L N 0.565 121.801 121.223 0.022 0.000 2.102 76 L HA -0.108 4.243 4.340 0.017 0.000 0.202 76 L C 1.630 178.504 176.870 0.005 0.000 1.076 76 L CA 1.033 55.897 54.840 0.040 0.000 0.761 76 L CB 0.023 42.127 42.059 0.074 0.000 0.921 76 L HN -0.071 nan 8.230 nan 0.000 0.444 77 D N 0.417 120.821 120.400 0.006 0.000 2.084 77 D HA -0.217 4.433 4.640 0.017 0.000 0.194 77 D C 1.902 178.193 176.300 -0.016 0.000 0.990 77 D CA 1.299 55.298 54.000 -0.003 0.000 0.826 77 D CB -0.146 40.656 40.800 0.003 0.000 0.971 77 D HN 0.322 nan 8.370 nan 0.000 0.453 78 K N -0.117 120.272 120.400 -0.018 0.000 2.442 78 K HA -0.048 4.282 4.320 0.017 0.000 0.198 78 K C 1.877 178.454 176.600 -0.039 0.000 1.044 78 K CA 0.484 56.756 56.287 -0.025 0.000 0.948 78 K CB 0.099 32.584 32.500 -0.024 0.000 0.762 78 K HN 0.139 nan 8.250 nan 0.000 0.472 79 M N 0.068 119.639 119.600 -0.049 0.000 2.429 79 M HA -0.048 4.443 4.480 0.017 0.000 0.265 79 M C 1.679 177.933 176.300 -0.076 0.000 1.120 79 M CA 1.425 56.680 55.300 -0.076 0.000 1.173 79 M CB -0.452 32.083 32.600 -0.109 0.000 1.343 79 M HN 0.093 nan 8.290 nan 0.000 0.464 80 Q N 0.043 119.806 119.800 -0.063 0.000 2.500 80 Q HA -0.034 4.316 4.340 0.017 0.000 0.213 80 Q C 0.922 176.897 176.000 -0.041 0.000 0.974 80 Q CA 0.490 56.260 55.803 -0.056 0.000 0.918 80 Q CB -0.164 28.550 28.738 -0.040 0.000 0.980 80 Q HN 0.475 nan 8.270 nan 0.000 0.505 81 N N 0.430 119.109 118.700 -0.036 0.000 2.383 81 N HA 0.032 4.783 4.740 0.017 0.000 0.192 81 N C 0.195 175.687 175.510 -0.031 0.000 1.141 81 N CA 0.339 53.372 53.050 -0.028 0.000 0.851 81 N CB 0.457 38.931 38.487 -0.022 0.000 0.976 81 N HN 0.267 nan 8.380 nan 0.000 0.465 82 N N -0.448 118.228 118.700 -0.040 0.000 2.039 82 N HA -0.029 4.722 4.740 0.017 0.000 0.228 82 N C 0.314 175.793 175.510 -0.052 0.000 1.369 82 N CA 0.434 53.459 53.050 -0.041 0.000 0.806 82 N CB 1.080 39.542 38.487 -0.042 0.000 1.190 82 N HN 0.088 nan 8.380 nan 0.000 0.506 83 S N 1.456 117.122 115.700 -0.057 0.000 4.116 83 S HA -0.387 4.093 4.470 0.017 0.000 0.623 83 S C 1.327 175.865 174.600 -0.103 0.000 1.933 83 S CA 2.120 60.278 58.200 -0.070 0.000 4.224 83 S CB -1.463 61.704 63.200 -0.054 0.000 0.208 83 S HN 1.340 nan 8.310 nan 0.000 0.527 84 A N -0.927 121.832 122.820 -0.101 0.000 4.029 84 A HA 0.003 4.333 4.320 0.017 0.000 0.268 84 A C 0.980 178.439 177.584 -0.209 0.000 0.943 84 A CA 1.802 53.761 52.037 -0.130 0.000 1.137 84 A CB -2.128 16.795 19.000 -0.129 0.000 1.074 84 A HN 2.311 nan 8.150 nan 0.000 0.854 85 V N 0.541 120.327 119.914 -0.213 0.000 2.777 85 V HA 0.497 4.628 4.120 0.017 0.000 0.267 85 V C -0.535 175.466 176.094 -0.155 0.000 1.031 85 V CA 0.309 62.440 62.300 -0.280 0.000 0.921 85 V CB 1.234 32.730 31.823 -0.546 0.000 1.055 85 V HN 1.094 nan 8.190 nan 0.000 0.485 86 I N 0.734 121.246 120.570 -0.097 0.000 2.730 86 I HA 0.913 5.094 4.170 0.017 0.000 0.298 86 I C 0.952 177.054 176.117 -0.024 0.000 1.089 86 I CA -0.105 61.165 61.300 -0.050 0.000 1.041 86 I CB 2.332 40.308 38.000 -0.039 0.000 1.235 86 I HN 0.737 nan 8.210 nan 0.000 0.423 87 G N 3.544 112.341 108.800 -0.005 0.000 2.189 87 G HA2 -0.214 3.756 3.960 0.017 0.000 0.267 87 G HA3 -0.214 3.756 3.960 0.017 0.000 0.267 87 G C 0.272 175.189 174.900 0.028 0.000 0.975 87 G CA 0.230 45.337 45.100 0.011 0.000 0.644 87 G HN 0.718 nan 8.290 nan 0.000 0.537 88 V N 0.161 120.095 119.914 0.033 0.000 2.788 88 V HA 0.193 4.323 4.120 0.017 0.000 0.307 88 V C 1.474 177.620 176.094 0.086 0.000 1.069 88 V CA 1.590 63.936 62.300 0.077 0.000 1.173 88 V CB 1.378 33.275 31.823 0.124 0.000 0.925 88 V HN 0.451 nan 8.190 nan 0.000 0.492 89 K N 1.335 121.790 120.400 0.092 0.000 2.380 89 K HA 0.217 4.547 4.320 0.017 0.000 0.198 89 K C 0.027 176.683 176.600 0.093 0.000 1.070 89 K CA 0.210 56.547 56.287 0.083 0.000 1.040 89 K CB 0.874 33.415 32.500 0.068 0.000 0.903 89 K HN 0.720 nan 8.250 nan 0.000 0.549 90 T N 1.153 115.770 114.554 0.105 0.000 2.937 90 T HA 0.345 4.706 4.350 0.017 0.000 0.297 90 T C -1.109 173.635 174.700 0.073 0.000 0.991 90 T CA -0.567 61.584 62.100 0.085 0.000 0.990 90 T CB 2.325 71.239 68.868 0.076 0.000 0.991 90 T HN -0.276 nan 8.240 nan 0.000 0.440 91 V N 3.997 123.927 119.914 0.026 0.000 2.448 91 V HA 0.516 4.646 4.120 0.017 0.000 0.295 91 V C -0.389 175.648 176.094 -0.096 0.000 1.025 91 V CA -0.767 61.494 62.300 -0.064 0.000 0.859 91 V CB 1.850 33.674 31.823 0.002 0.000 0.988 91 V HN 0.810 nan 8.190 nan 0.000 0.431 92 Q N 3.365 123.081 119.800 -0.140 0.000 2.365 92 Q HA 0.769 5.119 4.340 0.017 0.000 0.269 92 Q C -1.531 174.410 176.000 -0.099 0.000 1.061 92 Q CA -0.840 54.908 55.803 -0.092 0.000 0.816 92 Q CB 3.037 31.737 28.738 -0.063 0.000 1.325 92 Q HN 0.569 nan 8.270 nan 0.000 0.446 93 L N 1.671 122.850 121.223 -0.073 0.000 2.436 93 L HA 0.492 4.842 4.340 0.017 0.000 0.268 93 L C -1.885 174.966 176.870 -0.032 0.000 0.974 93 L CA -0.336 54.379 54.840 -0.207 0.000 0.826 93 L CB 2.128 44.017 42.059 -0.283 0.000 1.291 93 L HN 0.587 nan 8.230 nan 0.000 0.406 94 D N 3.705 124.060 120.400 -0.075 0.000 2.464 94 D HA 0.381 5.032 4.640 0.017 0.000 0.243 94 D C -0.742 175.580 176.300 0.037 0.000 1.104 94 D CA -0.390 53.644 54.000 0.056 0.000 0.883 94 D CB 1.292 42.136 40.800 0.074 0.000 1.050 94 D HN 0.406 nan 8.370 nan 0.000 0.524 95 V N 2.854 122.843 119.914 0.124 0.000 2.258 95 V HA 0.742 4.872 4.120 0.017 0.000 0.258 95 V C 1.170 177.367 176.094 0.171 0.000 1.121 95 V CA -0.399 61.957 62.300 0.092 0.000 0.942 95 V CB 0.191 32.078 31.823 0.105 0.000 1.170 95 V HN 0.419 nan 8.190 nan 0.000 0.487 96 G N 2.436 111.299 108.800 0.104 0.000 2.447 96 G HA2 0.373 4.344 3.960 0.017 0.000 0.269 96 G HA3 0.373 4.344 3.960 0.017 0.000 0.269 96 G C -0.064 174.897 174.900 0.103 0.000 1.455 96 G CA 0.279 45.443 45.100 0.106 0.000 1.061 96 G HN 1.883 nan 8.290 nan 0.000 0.545 97 c N -2.068 116.578 118.600 0.076 0.000 3.113 97 c HA 0.539 5.119 4.570 0.017 0.000 0.447 97 c C -0.148 173.968 174.090 0.043 0.000 0.927 97 c CA 0.704 57.071 56.329 0.063 0.000 1.121 97 c CB 0.417 42.983 42.510 0.094 0.000 1.599 97 c HN 1.703 nan 8.230 nan 0.000 0.646 98 T N 1.816 116.386 114.554 0.027 0.000 2.488 98 T HA 0.137 4.498 4.350 0.017 0.000 0.205 98 T C 1.148 175.853 174.700 0.008 0.000 1.654 98 T CA 1.267 63.376 62.100 0.015 0.000 0.961 98 T CB -0.578 68.300 68.868 0.017 0.000 2.247 98 T HN 1.996 nan 8.240 nan 0.000 0.383 99 S N 1.657 117.362 115.700 0.009 0.000 2.500 99 S HA 0.144 4.625 4.470 0.017 0.000 0.239 99 S C 0.354 174.960 174.600 0.009 0.000 0.989 99 S CA 1.732 59.936 58.200 0.006 0.000 0.951 99 S CB -0.839 62.366 63.200 0.008 0.000 0.759 99 S HN 0.787 nan 8.310 nan 0.000 0.523 100 K N -0.377 120.032 120.400 0.014 0.000 2.639 100 K HA 0.319 4.649 4.320 0.017 0.000 0.279 100 K C -0.801 175.809 176.600 0.017 0.000 0.976 100 K CA -0.952 55.344 56.287 0.014 0.000 0.861 100 K CB 0.127 32.637 32.500 0.017 0.000 1.436 100 K HN 0.107 nan 8.250 nan 0.000 0.400 101 I N 0.580 121.156 120.570 0.010 0.000 3.292 101 I HA 0.059 4.239 4.170 0.017 0.000 0.279 101 I C 0.195 176.310 176.117 -0.003 0.000 1.268 101 I CA 0.258 61.562 61.300 0.006 0.000 1.342 101 I CB 0.154 38.151 38.000 -0.004 0.000 1.366 101 I HN 0.752 nan 8.210 nan 0.000 0.615 102 E N 2.362 122.549 120.200 -0.023 0.000 2.451 102 E HA 0.367 4.727 4.350 0.017 0.000 0.295 102 E C -1.814 174.682 176.600 -0.174 0.000 0.966 102 E CA -0.800 55.550 56.400 -0.082 0.000 0.808 102 E CB 1.590 31.303 29.700 0.022 0.000 1.242 102 E HN 0.520 nan 8.360 nan 0.000 0.412 103 K N 3.115 123.265 120.400 -0.418 0.000 2.501 103 K HA 0.455 4.785 4.320 0.017 0.000 0.252 103 K C -1.413 174.713 176.600 -0.790 0.000 0.934 103 K CA -0.892 55.126 56.287 -0.448 0.000 0.797 103 K CB 1.803 34.143 32.500 -0.268 0.000 1.270 103 K HN 0.483 nan 8.250 nan 0.000 0.431 104 H N 1.522 120.449 119.070 -0.239 0.000 2.894 104 H HA 0.341 4.908 4.556 0.017 0.000 0.367 104 H C -1.138 173.985 175.328 -0.341 0.000 1.144 104 H CA -0.454 55.501 56.048 -0.156 0.000 1.180 104 H CB 1.449 31.173 29.762 -0.063 0.000 1.758 104 H HN 0.496 nan 8.280 nan 0.000 0.541 105 Y N 0.121 120.461 120.300 0.067 0.000 2.621 105 Y HA 0.665 5.225 4.550 0.015 0.000 0.334 105 Y C -0.136 175.702 175.900 -0.102 0.000 1.074 105 Y CA -0.845 57.204 58.100 -0.084 0.000 1.149 105 Y CB 2.173 40.554 38.460 -0.132 0.000 1.302 105 Y HN 0.750 nan 8.280 nan 0.000 0.501 106 A N 0.999 123.754 122.820 -0.108 0.000 2.518 106 A HA 0.615 4.946 4.320 0.017 0.000 0.295 106 A C -2.423 175.014 177.584 -0.245 0.000 1.052 106 A CA -0.662 51.328 52.037 -0.078 0.000 0.824 106 A CB 0.098 19.091 19.000 -0.012 0.000 1.325 106 A HN 0.630 nan 8.150 nan 0.000 0.394 107 Y N 1.807 122.158 120.300 0.085 0.000 2.331 107 Y HA 0.422 4.980 4.550 0.013 0.000 0.338 107 Y C 0.246 176.177 175.900 0.051 0.000 0.976 107 Y CA -0.294 57.843 58.100 0.063 0.000 1.137 107 Y CB 1.249 39.736 38.460 0.044 0.000 1.172 107 Y HN 0.792 nan 8.280 nan 0.000 0.478 108 D N 2.915 123.409 120.400 0.156 0.000 2.699 108 D HA -0.191 4.459 4.640 0.017 0.000 0.239 108 D C 1.291 177.642 176.300 0.085 0.000 1.136 108 D CA 1.528 55.594 54.000 0.109 0.000 0.668 108 D CB -1.074 39.792 40.800 0.110 0.000 1.060 108 D HN 1.122 nan 8.370 nan 0.000 0.429 109 G N -0.210 108.630 108.800 0.066 0.000 2.189 109 G HA2 -0.359 3.611 3.960 0.017 0.000 0.267 109 G HA3 -0.359 3.611 3.960 0.017 0.000 0.267 109 G C 0.181 175.116 174.900 0.058 0.000 0.975 109 G CA 0.369 45.500 45.100 0.051 0.000 0.644 109 G HN 0.464 nan 8.290 nan 0.000 0.537 110 N N 1.215 119.966 118.700 0.086 0.000 2.462 110 N HA 0.363 5.113 4.740 0.017 0.000 0.242 110 N C 0.229 175.810 175.510 0.118 0.000 1.010 110 N CA -0.164 52.944 53.050 0.096 0.000 0.939 110 N CB 1.434 39.987 38.487 0.109 0.000 1.127 110 N HN 0.693 nan 8.380 nan 0.000 0.509 111 E N 0.986 121.239 120.200 0.088 0.000 2.436 111 E HA -0.024 4.337 4.350 0.017 0.000 0.262 111 E C 0.601 177.290 176.600 0.150 0.000 1.063 111 E CA 0.387 56.848 56.400 0.102 0.000 0.944 111 E CB 0.715 30.454 29.700 0.065 0.000 0.950 111 E HN 0.667 nan 8.360 nan 0.000 0.444 112 T N 0.626 115.298 114.554 0.197 0.000 2.977 112 T HA 0.244 4.605 4.350 0.017 0.000 0.152 112 T C -0.026 174.779 174.700 0.176 0.000 0.867 112 T CA -0.589 61.637 62.100 0.210 0.000 0.917 112 T CB -0.187 68.880 68.868 0.331 0.000 2.051 112 T HN 0.450 nan 8.240 nan 0.000 0.350 113 E N 0.918 121.237 120.200 0.197 0.000 2.222 113 E HA 0.397 4.757 4.350 0.017 0.000 0.272 113 E C -1.145 175.567 176.600 0.186 0.000 0.982 113 E CA -0.586 55.903 56.400 0.148 0.000 0.842 113 E CB 1.130 30.882 29.700 0.087 0.000 1.144 113 E HN 0.385 nan 8.360 nan 0.000 0.397 114 D N 2.947 123.430 120.400 0.137 0.000 3.008 114 D HA 0.086 4.736 4.640 0.017 0.000 0.312 114 D C -0.906 175.442 176.300 0.079 0.000 1.361 114 D CA -0.116 53.961 54.000 0.127 0.000 0.858 114 D CB 0.185 41.064 40.800 0.132 0.000 1.098 114 D HN 0.401 nan 8.370 nan 0.000 0.482 115 D N -0.102 120.343 120.400 0.075 0.000 2.411 115 D HA 0.133 4.784 4.640 0.017 0.000 0.251 115 D C 0.667 176.993 176.300 0.043 0.000 1.201 115 D CA -0.230 53.797 54.000 0.045 0.000 0.996 115 D CB 0.932 41.748 40.800 0.026 0.000 1.101 115 D HN -0.024 nan 8.370 nan 0.000 0.504 116 T N -3.591 110.979 114.554 0.026 0.000 3.630 116 T HA 0.532 4.893 4.350 0.017 0.000 0.238 116 T C 0.111 174.819 174.700 0.013 0.000 1.195 116 T CA -0.958 61.153 62.100 0.018 0.000 1.433 116 T CB -0.062 68.811 68.868 0.008 0.000 0.940 116 T HN 0.605 nan 8.240 nan 0.000 0.641 117 A N 1.802 124.633 122.820 0.018 0.000 2.546 117 A HA 0.514 4.844 4.320 0.017 0.000 0.243 117 A C 0.660 178.247 177.584 0.006 0.000 1.063 117 A CA 0.039 52.081 52.037 0.008 0.000 0.757 117 A CB -0.108 18.896 19.000 0.007 0.000 0.991 117 A HN 0.596 nan 8.150 nan 0.000 0.503 118 T N 2.008 116.561 114.554 -0.001 0.000 2.902 118 T HA 0.673 5.033 4.350 0.017 0.000 0.283 118 T C -0.026 174.669 174.700 -0.009 0.000 1.009 118 T CA 0.111 62.208 62.100 -0.005 0.000 1.051 118 T CB 1.168 70.033 68.868 -0.005 0.000 0.999 118 T HN 1.296 nan 8.240 nan 0.000 0.474 119 S N 0.389 116.081 115.700 -0.013 0.000 2.548 119 S HA 0.601 5.081 4.470 0.017 0.000 0.278 119 S C -0.097 174.491 174.600 -0.021 0.000 1.150 119 S CA -0.400 57.789 58.200 -0.018 0.000 0.907 119 S CB 1.110 64.296 63.200 -0.023 0.000 1.108 119 S HN 1.865 nan 8.310 nan 0.000 0.459 120 A N 1.404 124.212 122.820 -0.020 0.000 2.610 120 A HA 0.026 4.356 4.320 0.017 0.000 0.299 120 A C 0.624 178.198 177.584 -0.016 0.000 1.487 120 A CA 0.544 52.569 52.037 -0.020 0.000 0.743 120 A CB -2.714 16.270 19.000 -0.027 0.000 1.070 120 A HN 2.362 nan 8.150 nan 0.000 0.439 121 S N -0.281 115.411 115.700 -0.013 0.000 2.549 121 S HA 0.442 4.923 4.470 0.017 0.000 0.286 121 S C 0.813 175.407 174.600 -0.010 0.000 1.314 121 S CA 0.790 58.984 58.200 -0.010 0.000 1.062 121 S CB 1.355 64.550 63.200 -0.008 0.000 0.865 121 S HN 1.717 nan 8.310 nan 0.000 0.498 122 E N 0.272 120.467 120.200 -0.009 0.000 3.916 122 E HA -0.313 4.048 4.350 0.017 0.000 0.331 122 E C 1.019 177.613 176.600 -0.010 0.000 0.729 122 E CA 1.026 57.421 56.400 -0.009 0.000 1.222 122 E CB -0.992 28.703 29.700 -0.009 0.000 1.633 122 E HN 0.849 nan 8.360 nan 0.000 0.437 123 R N 0.146 120.639 120.500 -0.011 0.000 2.357 123 R HA 0.075 4.425 4.340 0.017 0.000 0.202 123 R C 1.963 178.258 176.300 -0.008 0.000 1.047 123 R CA 1.113 57.206 56.100 -0.013 0.000 1.034 123 R CB -0.070 30.220 30.300 -0.017 0.000 0.875 123 R HN 0.287 nan 8.270 nan 0.000 0.473 124 A N 0.387 123.203 122.820 -0.006 0.000 1.968 124 A HA -0.101 4.229 4.320 0.017 0.000 0.217 124 A C 2.058 179.639 177.584 -0.006 0.000 1.169 124 A CA 0.859 52.895 52.037 -0.000 0.000 0.638 124 A CB -0.332 18.668 19.000 -0.000 0.000 0.812 124 A HN 0.347 nan 8.150 nan 0.000 0.446 125 R N -0.386 120.107 120.500 -0.011 0.000 2.235 125 R HA -0.095 4.256 4.340 0.017 0.000 0.213 125 R C 0.768 177.054 176.300 -0.024 0.000 1.059 125 R CA 1.292 57.382 56.100 -0.017 0.000 0.997 125 R CB -0.095 30.196 30.300 -0.015 0.000 0.884 125 R HN 0.480 nan 8.270 nan 0.000 0.462 126 D N -0.193 120.195 120.400 -0.021 0.000 2.144 126 D HA -0.124 4.527 4.640 0.017 0.000 0.207 126 D C 2.041 178.319 176.300 -0.037 0.000 0.970 126 D CA 1.326 55.309 54.000 -0.028 0.000 0.853 126 D CB -0.565 40.222 40.800 -0.020 0.000 1.007 126 D HN 0.413 nan 8.370 nan 0.000 0.469 127 c N 0.946 119.539 118.600 -0.012 0.000 2.422 127 c HA -0.098 4.482 4.570 0.017 0.000 0.279 127 c C 2.665 176.737 174.090 -0.029 0.000 1.305 127 c CA 0.705 57.037 56.329 0.005 0.000 1.757 127 c CB -1.030 41.518 42.510 0.063 0.000 1.962 127 c HN 0.148 nan 8.230 nan 0.000 0.499 128 Q N 2.866 122.650 119.800 -0.027 0.000 2.030 128 Q HA -0.219 4.131 4.340 0.017 0.000 0.204 128 Q C 2.400 178.359 176.000 -0.068 0.000 0.986 128 Q CA 2.873 58.654 55.803 -0.037 0.000 0.843 128 Q CB -0.494 28.228 28.738 -0.026 0.000 0.904 128 Q HN 0.873 nan 8.270 nan 0.000 0.420 129 K N -0.319 120.036 120.400 -0.075 0.000 2.148 129 K HA -0.160 4.170 4.320 0.017 0.000 0.204 129 K C 2.132 178.635 176.600 -0.162 0.000 1.050 129 K CA 1.483 57.712 56.287 -0.095 0.000 0.942 129 K CB -0.293 32.162 32.500 -0.075 0.000 0.724 129 K HN 0.119 nan 8.250 nan 0.000 0.446 130 K N 0.823 121.098 120.400 -0.208 0.000 2.148 130 K HA -0.105 4.225 4.320 0.017 0.000 0.204 130 K C 2.142 178.443 176.600 -0.498 0.000 1.050 130 K CA 0.753 56.786 56.287 -0.423 0.000 0.942 130 K CB -0.076 32.184 32.500 -0.399 0.000 0.724 130 K HN 0.164 nan 8.250 nan 0.000 0.446 131 L N 0.980 122.060 121.223 -0.239 0.000 2.046 131 L HA -0.145 4.205 4.340 0.017 0.000 0.208 131 L C 1.927 178.708 176.870 -0.148 0.000 1.077 131 L CA 1.974 56.731 54.840 -0.138 0.000 0.747 131 L CB -0.833 41.189 42.059 -0.063 0.000 0.896 131 L HN 0.142 nan 8.230 nan 0.000 0.432 132 T N 0.172 114.640 114.554 -0.143 0.000 2.708 132 T HA -0.216 4.145 4.350 0.017 0.000 0.266 132 T C 1.599 176.211 174.700 -0.146 0.000 1.037 132 T CA 1.745 63.772 62.100 -0.122 0.000 1.146 132 T CB -0.290 68.521 68.868 -0.096 0.000 0.865 132 T HN 0.716 nan 8.240 nan 0.000 0.435 133 E N 0.091 120.178 120.200 -0.188 0.000 2.072 133 E HA -0.185 4.175 4.350 0.017 0.000 0.191 133 E C 1.840 178.330 176.600 -0.183 0.000 0.985 133 E CA 1.141 57.439 56.400 -0.170 0.000 0.801 133 E CB -0.571 29.025 29.700 -0.174 0.000 0.750 133 E HN 0.424 nan 8.360 nan 0.000 0.452 134 Y N 1.650 121.718 120.300 -0.388 0.000 2.128 134 Y HA -0.080 4.480 4.550 0.017 0.000 0.284 134 Y C 2.470 177.925 175.900 -0.743 0.000 1.154 134 Y CA 1.099 58.757 58.100 -0.737 0.000 1.149 134 Y CB -0.617 37.422 38.460 -0.701 0.000 0.976 134 Y HN 0.007 nan 8.280 nan 0.000 0.505 135 R N 0.206 120.540 120.500 -0.277 0.000 2.127 135 R HA -0.176 4.174 4.340 0.017 0.000 0.238 135 R C 2.130 178.281 176.300 -0.247 0.000 1.134 135 R CA 1.525 57.472 56.100 -0.255 0.000 0.975 135 R CB -0.189 30.020 30.300 -0.151 0.000 0.865 135 R HN 0.374 nan 8.270 nan 0.000 0.447 136 K N 0.564 120.837 120.400 -0.213 0.000 2.025 136 K HA -0.084 4.246 4.320 0.017 0.000 0.207 136 K C 2.117 178.607 176.600 -0.183 0.000 1.049 136 K CA 1.178 57.373 56.287 -0.153 0.000 0.933 136 K CB -0.191 32.248 32.500 -0.103 0.000 0.714 136 K HN 0.120 nan 8.250 nan 0.000 0.438 137 L N 0.936 121.991 121.223 -0.280 0.000 2.079 137 L HA -0.205 4.146 4.340 0.017 0.000 0.210 137 L C 2.422 179.095 176.870 -0.328 0.000 1.081 137 L CA 0.897 55.576 54.840 -0.268 0.000 0.752 137 L CB -0.818 41.023 42.059 -0.363 0.000 0.896 137 L HN -0.006 nan 8.230 nan 0.000 0.433 138 V N 0.525 120.066 119.914 -0.622 0.000 2.231 138 V HA -0.320 3.811 4.120 0.017 0.000 0.248 138 V C 2.525 178.574 176.094 -0.076 0.000 1.054 138 V CA 1.996 64.055 62.300 -0.403 0.000 1.015 138 V CB -0.486 31.105 31.823 -0.386 0.000 0.638 138 V HN 0.354 nan 8.190 nan 0.000 0.444 139 L N 0.154 121.320 121.223 -0.096 0.000 2.089 139 L HA -0.239 4.112 4.340 0.017 0.000 0.213 139 L C 2.538 179.426 176.870 0.029 0.000 1.079 139 L CA 1.779 56.604 54.840 -0.024 0.000 0.758 139 L CB -0.785 41.248 42.059 -0.044 0.000 0.891 139 L HN 0.409 nan 8.230 nan 0.000 0.433 140 A N -0.499 122.339 122.820 0.030 0.000 2.119 140 A HA -0.075 4.255 4.320 0.017 0.000 0.216 140 A C 2.265 179.923 177.584 0.123 0.000 1.152 140 A CA 1.163 53.240 52.037 0.067 0.000 0.708 140 A CB -0.336 18.698 19.000 0.057 0.000 0.805 140 A HN 0.494 nan 8.150 nan 0.000 0.460 141 S N -0.385 115.428 115.700 0.189 0.000 2.605 141 S HA 0.531 5.011 4.470 0.017 0.000 0.217 141 S C 0.889 175.682 174.600 0.323 0.000 0.958 141 S CA 0.218 58.578 58.200 0.266 0.000 0.919 141 S CB -0.653 62.804 63.200 0.429 0.000 0.780 141 S HN 0.804 nan 8.310 nan 0.000 0.507 142 A N 1.272 124.253 122.820 0.269 0.000 2.555 142 A HA 0.463 4.793 4.320 0.017 0.000 0.233 142 A C 0.001 177.738 177.584 0.255 0.000 1.060 142 A CA 0.014 52.219 52.037 0.280 0.000 0.759 142 A CB 0.087 19.186 19.000 0.165 0.000 0.995 142 A HN 0.576 nan 8.150 nan 0.000 0.506 143 V N 2.821 122.920 119.914 0.308 0.000 2.447 143 V HA 0.282 4.413 4.120 0.017 0.000 0.292 143 V C 0.528 176.769 176.094 0.244 0.000 1.021 143 V CA -0.442 62.001 62.300 0.238 0.000 0.850 143 V CB 1.409 33.376 31.823 0.240 0.000 1.005 143 V HN 1.026 nan 8.190 nan 0.000 0.426 144 S N 7.250 123.049 115.700 0.166 0.000 2.549 144 S HA 0.277 4.757 4.470 0.017 0.000 0.286 144 S C -1.907 172.792 174.600 0.165 0.000 1.314 144 S CA -0.589 57.692 58.200 0.134 0.000 1.062 144 S CB 0.710 63.960 63.200 0.083 0.000 0.865 144 S HN 0.673 nan 8.310 nan 0.000 0.498 145 P HA 0.173 nan 4.420 nan 0.000 0.277 145 P C -1.250 176.125 177.300 0.123 0.000 1.240 145 P CA -0.458 62.749 63.100 0.178 0.000 0.798 145 P CB 0.506 32.222 31.700 0.026 0.000 0.979 146 Q N 1.411 121.301 119.800 0.150 0.000 2.296 146 Q HA 0.422 4.772 4.340 0.017 0.000 0.257 146 Q C -0.499 175.572 176.000 0.118 0.000 0.942 146 Q CA -0.477 55.392 55.803 0.110 0.000 0.939 146 Q CB 0.908 29.706 28.738 0.100 0.000 1.198 146 Q HN 0.428 nan 8.270 nan 0.000 0.429 147 L N 2.849 124.125 121.223 0.088 0.000 2.307 147 L HA 0.506 4.857 4.340 0.017 0.000 0.284 147 L C -0.073 176.863 176.870 0.111 0.000 1.023 147 L CA -0.596 54.300 54.840 0.094 0.000 0.810 147 L CB 1.167 43.252 42.059 0.042 0.000 1.231 147 L HN 0.457 nan 8.230 nan 0.000 0.423 148 E N 2.668 122.966 120.200 0.165 0.000 2.340 148 E HA 0.494 4.855 4.350 0.017 0.000 0.273 148 E C -1.331 175.423 176.600 0.257 0.000 0.891 148 E CA -0.628 55.884 56.400 0.187 0.000 0.757 148 E CB 3.257 33.059 29.700 0.170 0.000 1.231 148 E HN 0.140 nan 8.360 nan 0.000 0.439 149 V N 2.046 122.139 119.914 0.298 0.000 2.384 149 V HA 0.316 4.446 4.120 0.017 0.000 0.287 149 V C -0.122 176.237 176.094 0.442 0.000 1.020 149 V CA -0.672 61.876 62.300 0.414 0.000 0.850 149 V CB 1.511 33.656 31.823 0.537 0.000 0.987 149 V HN 0.502 nan 8.190 nan 0.000 0.436 150 E N 3.652 124.064 120.200 0.353 0.000 2.191 150 E HA 0.551 4.911 4.350 0.017 0.000 0.278 150 E C -0.441 176.210 176.600 0.085 0.000 0.972 150 E CA -0.705 55.851 56.400 0.261 0.000 0.804 150 E CB 2.224 32.060 29.700 0.226 0.000 1.110 150 E HN 0.488 nan 8.360 nan 0.000 0.394 151 R N 2.499 122.998 120.500 -0.002 0.000 2.445 151 R HA 0.481 4.832 4.340 0.017 0.000 0.308 151 R C -1.003 175.206 176.300 -0.151 0.000 0.961 151 R CA -0.782 55.131 56.100 -0.311 0.000 0.862 151 R CB 0.952 30.738 30.300 -0.856 0.000 1.144 151 R HN 0.323 nan 8.270 nan 0.000 0.447 152 R N 1.772 122.172 120.500 -0.168 0.000 2.621 152 R HA 0.223 4.574 4.340 0.017 0.000 0.284 152 R C -1.259 174.980 176.300 -0.101 0.000 0.998 152 R CA -0.354 55.694 56.100 -0.087 0.000 0.895 152 R CB 2.133 32.411 30.300 -0.038 0.000 1.195 152 R HN 0.585 nan 8.270 nan 0.000 0.450 153 S N 2.017 117.675 115.700 -0.070 0.000 2.549 153 S HA 0.359 4.839 4.470 0.017 0.000 0.283 153 S C -0.695 173.881 174.600 -0.040 0.000 1.320 153 S CA 0.208 58.369 58.200 -0.065 0.000 1.058 153 S CB 0.214 63.387 63.200 -0.044 0.000 0.882 153 S HN 0.525 nan 8.310 nan 0.000 0.498 154 S N 3.193 118.869 115.700 -0.040 0.000 2.614 154 S HA 0.694 5.174 4.470 0.017 0.000 0.275 154 S C -0.222 174.350 174.600 -0.047 0.000 1.161 154 S CA 0.411 58.598 58.200 -0.021 0.000 0.969 154 S CB 0.455 63.684 63.200 0.049 0.000 1.059 154 S HN 1.925 nan 8.310 nan 0.000 0.482 155 G N 3.915 112.680 108.800 -0.058 0.000 2.712 155 G HA2 -0.127 3.844 3.960 0.017 0.000 0.683 155 G HA3 -0.127 3.844 3.960 0.017 0.000 0.683 155 G C -0.154 174.717 174.900 -0.049 0.000 1.320 155 G CA -0.373 44.688 45.100 -0.065 0.000 0.847 155 G HN 0.769 nan 8.290 nan 0.000 0.553 156 R N -0.214 120.258 120.500 -0.046 0.000 2.334 156 R HA 0.191 4.541 4.340 0.017 0.000 0.216 156 R C 0.726 177.006 176.300 -0.034 0.000 0.905 156 R CA 0.607 56.686 56.100 -0.036 0.000 1.064 156 R CB 0.413 30.693 30.300 -0.032 0.000 1.046 156 R HN 0.445 nan 8.270 nan 0.000 0.508 157 E N -0.207 119.970 120.200 -0.039 0.000 2.511 157 E HA 0.180 4.540 4.350 0.017 0.000 0.214 157 E C 0.569 177.146 176.600 -0.038 0.000 1.062 157 E CA 0.118 56.497 56.400 -0.035 0.000 1.213 157 E CB 0.999 30.678 29.700 -0.035 0.000 1.214 157 E HN 0.366 nan 8.360 nan 0.000 0.441 158 G N -0.136 108.640 108.800 -0.041 0.000 2.212 158 G HA2 -0.303 3.668 3.960 0.017 0.000 0.266 158 G HA3 -0.303 3.668 3.960 0.017 0.000 0.266 158 G C 0.807 175.667 174.900 -0.068 0.000 0.978 158 G CA -0.082 44.990 45.100 -0.047 0.000 0.632 158 G HN 0.611 nan 8.290 nan 0.000 0.537 159 G N -0.723 108.036 108.800 -0.067 0.000 2.720 159 G HA2 0.450 4.420 3.960 0.017 0.000 0.237 159 G HA3 0.450 4.420 3.960 0.017 0.000 0.237 159 G C 0.061 174.896 174.900 -0.108 0.000 1.239 159 G CA 0.599 45.650 45.100 -0.083 0.000 0.847 159 G HN 0.425 nan 8.290 nan 0.000 0.593 160 M N -0.060 119.450 119.600 -0.149 0.000 2.421 160 M HA 0.342 4.832 4.480 0.017 0.000 0.287 160 M C -0.429 175.729 176.300 -0.237 0.000 1.183 160 M CA -0.687 54.486 55.300 -0.211 0.000 0.916 160 M CB 2.551 34.950 32.600 -0.334 0.000 1.701 160 M HN 0.671 nan 8.290 nan 0.000 0.470 161 R N 2.432 122.802 120.500 -0.216 0.000 2.294 161 R HA 0.728 5.078 4.340 0.017 0.000 0.319 161 R C -1.531 174.518 176.300 -0.418 0.000 0.984 161 R CA -0.438 55.464 56.100 -0.330 0.000 0.861 161 R CB 0.931 31.145 30.300 -0.145 0.000 1.104 161 R HN 0.752 nan 8.270 nan 0.000 0.451 162 L N 5.232 126.098 121.223 -0.596 0.000 2.272 162 L HA 0.473 4.823 4.340 0.017 0.000 0.289 162 L C 0.079 176.838 176.870 -0.186 0.000 1.032 162 L CA -0.610 53.943 54.840 -0.478 0.000 0.810 162 L CB 1.517 43.055 42.059 -0.869 0.000 1.205 162 L HN 0.539 nan 8.230 nan 0.000 0.422 163 R N 3.178 123.735 120.500 0.094 0.000 2.310 163 R HA 0.384 4.734 4.340 0.017 0.000 0.324 163 R C -1.080 175.452 176.300 0.386 0.000 0.955 163 R CA -0.416 55.817 56.100 0.222 0.000 0.830 163 R CB 1.399 31.765 30.300 0.110 0.000 1.154 163 R HN 0.681 nan 8.270 nan 0.000 0.458 164 c N 6.657 125.485 118.600 0.381 0.000 2.285 164 c HA 0.561 5.141 4.570 0.017 0.000 0.335 164 c C -1.032 173.096 174.090 0.062 0.000 1.267 164 c CA -0.474 55.935 56.329 0.135 0.000 1.762 164 c CB -0.633 41.654 42.510 -0.371 0.000 2.365 164 c HN 0.786 nan 8.230 nan 0.000 0.527 165 F N 4.172 124.195 119.950 0.122 0.000 2.495 165 F HA 0.646 5.183 4.527 0.017 0.000 0.327 165 F C 0.393 176.254 175.800 0.102 0.000 1.103 165 F CA -0.386 57.703 58.000 0.149 0.000 0.949 165 F CB 1.783 40.875 39.000 0.155 0.000 1.142 165 F HN 0.752 nan 8.300 nan 0.000 0.457 166 A N 5.998 129.063 122.820 0.409 0.000 2.285 166 A HA 0.816 5.147 4.320 0.017 0.000 0.310 166 A C -0.497 177.386 177.584 0.499 0.000 1.266 166 A CA -0.655 51.547 52.037 0.275 0.000 0.832 166 A CB 0.606 19.602 19.000 -0.007 0.000 1.163 166 A HN 0.859 nan 8.150 nan 0.000 0.499 167 R N 1.576 122.312 120.500 0.394 0.000 2.873 167 R HA 0.558 4.909 4.340 0.017 0.000 0.264 167 R C -0.943 175.540 176.300 0.305 0.000 1.026 167 R CA -0.955 55.349 56.100 0.340 0.000 1.002 167 R CB 0.828 31.222 30.300 0.157 0.000 1.174 167 R HN 0.602 nan 8.270 nan 0.000 0.488 168 D N 0.797 121.310 120.400 0.189 0.000 2.704 168 D HA -0.213 4.438 4.640 0.017 0.000 0.232 168 D C -0.976 175.455 176.300 0.217 0.000 1.183 168 D CA 1.340 55.416 54.000 0.126 0.000 0.647 168 D CB -1.130 39.724 40.800 0.090 0.000 1.013 168 D HN 0.435 nan 8.370 nan 0.000 0.415 169 Y N -1.716 118.705 120.300 0.203 0.000 2.598 169 Y HA 0.739 5.299 4.550 0.017 0.000 0.340 169 Y C -1.025 175.107 175.900 0.387 0.000 1.038 169 Y CA -1.658 56.585 58.100 0.237 0.000 1.100 169 Y CB 1.601 40.172 38.460 0.185 0.000 1.281 169 Y HN 0.012 nan 8.280 nan 0.000 0.488 170 Y N 3.039 123.551 120.300 0.354 0.000 2.474 170 Y HA 0.526 5.086 4.550 0.017 0.000 0.326 170 Y C -3.095 172.975 175.900 0.285 0.000 1.160 170 Y CA -2.312 55.965 58.100 0.295 0.000 1.056 170 Y CB 2.487 41.068 38.460 0.202 0.000 1.330 170 Y HN 0.614 nan 8.280 nan 0.000 0.447 171 P HA 0.223 nan 4.420 nan 0.000 0.000 171 P C -0.093 177.087 177.300 -0.199 0.000 0.000 171 P CA 0.546 63.267 63.100 -0.631 0.000 0.000 171 P CB 1.103 32.449 31.700 -0.590 0.000 0.000 172 A N -0.263 122.221 122.820 -0.561 0.000 1.865 172 A HA -0.155 4.175 4.320 0.017 0.000 0.217 172 A C 1.106 178.615 177.584 -0.126 0.000 1.191 172 A CA 1.580 53.151 52.037 -0.777 0.000 0.623 172 A CB -1.655 16.596 19.000 -1.247 0.000 0.826 172 A HN 0.560 nan 8.150 nan 0.000 0.444 173 D N -0.085 120.240 120.400 -0.125 0.000 2.455 173 D HA 0.264 4.914 4.640 0.017 0.000 0.265 173 D C -0.915 175.385 176.300 0.001 0.000 1.284 173 D CA 0.574 54.547 54.000 -0.044 0.000 0.944 173 D CB -0.104 40.663 40.800 -0.055 0.000 1.121 173 D HN 0.139 nan 8.370 nan 0.000 0.525 174 L N 3.263 124.483 121.223 -0.005 0.000 2.470 174 L HA 0.314 4.664 4.340 0.017 0.000 0.268 174 L C -0.701 176.125 176.870 -0.074 0.000 0.964 174 L CA -0.657 54.130 54.840 -0.088 0.000 0.839 174 L CB 2.014 43.896 42.059 -0.295 0.000 1.276 174 L HN 0.278 nan 8.230 nan 0.000 0.403 175 E N 5.633 125.791 120.200 -0.069 0.000 2.259 175 E HA 0.374 4.735 4.350 0.017 0.000 0.281 175 E C -1.364 175.198 176.600 -0.062 0.000 1.037 175 E CA -0.266 56.109 56.400 -0.042 0.000 0.854 175 E CB 1.014 30.706 29.700 -0.014 0.000 1.051 175 E HN 0.681 nan 8.360 nan 0.000 0.409 176 I N 4.759 125.295 120.570 -0.057 0.000 2.548 176 I HA 0.428 4.609 4.170 0.017 0.000 0.287 176 I C -1.499 174.572 176.117 -0.077 0.000 1.103 176 I CA -0.608 60.638 61.300 -0.091 0.000 1.049 176 I CB 0.926 38.846 38.000 -0.132 0.000 1.232 176 I HN 0.566 nan 8.210 nan 0.000 0.429 177 R N 5.257 125.730 120.500 -0.046 0.000 2.668 177 R HA 0.314 4.665 4.340 0.017 0.000 0.272 177 R C -2.059 174.213 176.300 -0.046 0.000 1.019 177 R CA -0.696 55.374 56.100 -0.050 0.000 0.894 177 R CB 2.074 32.367 30.300 -0.012 0.000 1.228 177 R HN 0.565 nan 8.270 nan 0.000 0.460 178 W N 1.331 122.580 121.300 -0.086 0.000 2.316 178 W HA 0.333 5.003 4.660 0.016 0.000 0.321 178 W C -0.487 175.918 176.519 -0.189 0.000 1.203 178 W CA -0.108 57.246 57.345 0.015 0.000 1.214 178 W CB 0.909 30.373 29.460 0.007 0.000 1.169 178 W HN 0.403 nan 8.180 nan 0.000 0.561 179 W N 2.973 124.524 121.300 0.418 0.000 2.864 179 W HA 0.468 5.139 4.660 0.018 0.000 0.343 179 W C -0.557 176.050 176.519 0.146 0.000 1.109 179 W CA -1.303 56.170 57.345 0.214 0.000 1.192 179 W CB 1.377 30.902 29.460 0.109 0.000 1.426 179 W HN -0.040 nan 8.180 nan 0.000 0.529 180 K N 2.175 122.677 120.400 0.170 0.000 2.463 180 K HA 0.251 4.581 4.320 0.017 0.000 0.255 180 K C -0.972 175.584 176.600 -0.074 0.000 0.942 180 K CA -0.591 55.580 56.287 -0.192 0.000 0.814 180 K CB 1.070 33.267 32.500 -0.504 0.000 1.122 180 K HN 0.359 nan 8.250 nan 0.000 0.425 181 D N 2.931 123.282 120.400 -0.082 0.000 2.443 181 D HA -0.045 4.605 4.640 0.017 0.000 0.239 181 D C 0.512 176.782 176.300 -0.050 0.000 1.136 181 D CA 0.311 54.296 54.000 -0.025 0.000 0.879 181 D CB 1.152 41.948 40.800 -0.007 0.000 1.195 181 D HN 0.584 nan 8.370 nan 0.000 0.443 182 D N 0.394 120.785 120.400 -0.015 0.000 2.363 182 D HA 0.149 4.799 4.640 0.017 0.000 0.214 182 D C 1.369 177.665 176.300 -0.007 0.000 1.093 182 D CA 0.069 54.060 54.000 -0.015 0.000 0.837 182 D CB 0.233 41.033 40.800 0.000 0.000 0.948 182 D HN 0.557 nan 8.370 nan 0.000 0.507 183 G N -0.462 108.336 108.800 -0.002 0.000 2.217 183 G HA2 -0.180 3.790 3.960 0.017 0.000 0.246 183 G HA3 -0.180 3.790 3.960 0.017 0.000 0.246 183 G C 0.909 175.813 174.900 0.007 0.000 0.990 183 G CA -0.021 45.083 45.100 0.006 0.000 0.627 183 G HN 0.861 nan 8.290 nan 0.000 0.522 184 G N -0.881 107.923 108.800 0.006 0.000 4.250 184 G HA2 0.586 4.556 3.960 0.017 0.000 0.295 184 G HA3 0.586 4.556 3.960 0.017 0.000 0.295 184 G C 1.271 176.174 174.900 0.005 0.000 1.081 184 G CA 1.417 46.520 45.100 0.006 0.000 0.854 184 G HN 1.867 nan 8.290 nan 0.000 0.524 185 G N -0.977 107.826 108.800 0.005 0.000 2.176 185 G HA2 0.001 3.972 3.960 0.017 0.000 0.253 185 G HA3 0.001 3.972 3.960 0.017 0.000 0.253 185 G C 0.779 175.682 174.900 0.004 0.000 0.979 185 G CA 0.146 45.247 45.100 0.001 0.000 0.641 185 G HN 1.182 nan 8.290 nan 0.000 0.530 186 G N -0.535 108.273 108.800 0.013 0.000 2.507 186 G HA2 0.738 4.708 3.960 0.017 0.000 0.271 186 G HA3 0.738 4.708 3.960 0.017 0.000 0.271 186 G C 0.018 174.948 174.900 0.050 0.000 1.189 186 G CA 0.206 45.323 45.100 0.029 0.000 0.859 186 G HN 1.657 nan 8.290 nan 0.000 0.542 187 A N 1.540 124.419 122.820 0.098 0.000 2.745 187 A HA 0.547 4.877 4.320 0.017 0.000 0.301 187 A C -0.289 177.525 177.584 0.383 0.000 1.188 187 A CA -0.528 51.629 52.037 0.200 0.000 0.746 187 A CB 0.320 19.374 19.000 0.090 0.000 1.207 187 A HN 0.588 nan 8.150 nan 0.000 0.432 188 L N 2.583 123.958 121.223 0.253 0.000 2.319 188 L HA 0.332 4.682 4.340 0.017 0.000 0.280 188 L C -2.294 174.599 176.870 0.039 0.000 1.099 188 L CA -1.908 53.023 54.840 0.153 0.000 0.828 188 L CB 1.032 43.118 42.059 0.044 0.000 1.150 188 L HN 0.348 nan 8.230 nan 0.000 0.442 189 P HA 0.033 nan 4.420 nan 0.000 0.267 189 P C -0.934 176.142 177.300 -0.374 0.000 1.209 189 P CA -0.133 62.537 63.100 -0.717 0.000 0.763 189 P CB 0.477 31.816 31.700 -0.603 0.000 0.816 190 Q N 2.015 121.596 119.800 -0.364 0.000 2.278 190 Q HA 0.293 4.643 4.340 0.017 0.000 0.257 190 Q C -0.092 175.822 176.000 -0.144 0.000 0.928 190 Q CA -0.025 55.700 55.803 -0.130 0.000 0.932 190 Q CB 0.971 29.730 28.738 0.034 0.000 1.221 190 Q HN 0.338 nan 8.270 nan 0.000 0.434 191 T N 1.640 116.135 114.554 -0.097 0.000 2.856 191 T HA 0.314 4.675 4.350 0.017 0.000 0.292 191 T C 0.349 175.023 174.700 -0.043 0.000 0.980 191 T CA -0.456 61.592 62.100 -0.087 0.000 1.091 191 T CB 0.689 69.513 68.868 -0.073 0.000 0.936 191 T HN 0.574 nan 8.240 nan 0.000 0.503 192 S N 2.238 117.911 115.700 -0.045 0.000 2.508 192 S HA 0.366 4.847 4.470 0.017 0.000 0.284 192 S C 1.095 175.689 174.600 -0.010 0.000 1.192 192 S CA -0.968 57.225 58.200 -0.013 0.000 1.070 192 S CB 1.631 64.823 63.200 -0.015 0.000 1.004 192 S HN 0.770 nan 8.310 nan 0.000 0.493 193 K N 2.052 122.467 120.400 0.024 0.000 2.097 193 K HA -0.064 4.266 4.320 0.017 0.000 0.205 193 K C 1.238 177.838 176.600 0.000 0.000 1.050 193 K CA 1.045 57.342 56.287 0.016 0.000 0.938 193 K CB -0.048 32.473 32.500 0.036 0.000 0.718 193 K HN 0.797 nan 8.250 nan 0.000 0.442 194 Q N -1.669 118.119 119.800 -0.020 0.000 2.722 194 Q HA 0.132 4.483 4.340 0.017 0.000 0.187 194 Q C 0.736 176.729 176.000 -0.012 0.000 1.110 194 Q CA 0.369 56.116 55.803 -0.093 0.000 0.798 194 Q CB 0.549 29.130 28.738 -0.262 0.000 3.872 194 Q HN 0.428 nan 8.270 nan 0.000 0.411 195 H N -2.362 116.565 119.070 -0.238 0.000 5.206 195 H HA 0.004 4.571 4.556 0.018 0.000 0.088 195 H C -1.041 174.242 175.328 -0.075 0.000 1.315 195 H CA 0.044 56.025 56.048 -0.112 0.000 0.623 195 H CB 0.581 30.330 29.762 -0.022 0.000 1.509 195 H HN 0.748 nan 8.280 nan 0.000 0.091 196 H N 2.518 121.474 119.070 -0.189 0.000 3.897 196 H HA -0.116 4.451 4.556 0.018 0.000 0.298 196 H C -0.998 174.140 175.328 -0.316 0.000 0.767 196 H CA 0.103 55.989 56.048 -0.271 0.000 0.870 196 H CB -0.291 29.372 29.762 -0.166 0.000 1.357 196 H HN 0.448 nan 8.280 nan 0.000 0.324 197 D N 4.814 125.070 120.400 -0.240 0.000 2.369 197 D HA 0.084 4.734 4.640 0.017 0.000 0.241 197 D C -1.695 174.585 176.300 -0.033 0.000 1.271 197 D CA -0.851 53.061 54.000 -0.147 0.000 0.942 197 D CB 0.233 40.947 40.800 -0.143 0.000 1.129 197 D HN 0.277 nan 8.370 nan 0.000 0.476 198 P HA 0.163 nan 4.420 nan 0.000 0.271 198 P C -0.610 176.770 177.300 0.134 0.000 1.218 198 P CA -0.070 63.092 63.100 0.103 0.000 0.780 198 P CB 0.785 32.528 31.700 0.071 0.000 0.901 199 L N 3.967 125.315 121.223 0.209 0.000 2.329 199 L HA 0.441 4.791 4.340 0.017 0.000 0.279 199 L C -2.051 174.957 176.870 0.230 0.000 1.014 199 L CA -2.641 52.315 54.840 0.193 0.000 0.814 199 L CB 2.067 44.221 42.059 0.158 0.000 1.257 199 L HN 0.226 nan 8.230 nan 0.000 0.424 200 P HA 0.075 nan 4.420 nan 0.000 0.271 200 P C -0.136 177.110 177.300 -0.091 0.000 1.216 200 P CA -0.176 62.870 63.100 -0.090 0.000 0.771 200 P CB 1.317 32.982 31.700 -0.058 0.000 0.864 201 S N 1.761 117.355 115.700 -0.176 0.000 2.593 201 S HA 0.217 4.698 4.470 0.017 0.000 0.217 201 S C 1.596 176.143 174.600 -0.088 0.000 0.966 201 S CA 0.555 58.699 58.200 -0.093 0.000 0.914 201 S CB -0.535 62.613 63.200 -0.087 0.000 0.776 201 S HN 0.851 nan 8.310 nan 0.000 0.523 202 G N 1.843 110.576 108.800 -0.111 0.000 2.175 202 G HA2 -0.240 3.730 3.960 0.017 0.000 0.244 202 G HA3 -0.240 3.730 3.960 0.017 0.000 0.244 202 G C 0.162 175.004 174.900 -0.097 0.000 0.982 202 G CA 0.287 45.335 45.100 -0.087 0.000 0.641 202 G HN 0.615 nan 8.290 nan 0.000 0.527 203 Q N -1.702 118.024 119.800 -0.123 0.000 2.074 203 Q HA 0.537 4.888 4.340 0.017 0.000 0.265 203 Q C 1.189 177.103 176.000 -0.144 0.000 0.855 203 Q CA 0.530 56.265 55.803 -0.114 0.000 1.083 203 Q CB 0.379 29.064 28.738 -0.088 0.000 1.260 203 Q HN 1.729 nan 8.270 nan 0.000 0.427 204 G N -0.118 108.571 108.800 -0.186 0.000 2.199 204 G HA2 -0.277 3.693 3.960 0.017 0.000 0.254 204 G HA3 -0.277 3.693 3.960 0.017 0.000 0.254 204 G C -0.073 174.671 174.900 -0.260 0.000 0.982 204 G CA 0.478 45.458 45.100 -0.201 0.000 0.632 204 G HN 0.331 nan 8.290 nan 0.000 0.529 205 L N -1.603 119.432 121.223 -0.314 0.000 2.491 205 L HA 0.874 5.224 4.340 0.017 0.000 0.264 205 L C 0.363 176.830 176.870 -0.673 0.000 1.053 205 L CA -1.551 53.109 54.840 -0.300 0.000 0.858 205 L CB 0.908 42.905 42.059 -0.103 0.000 1.519 205 L HN 0.075 nan 8.230 nan 0.000 0.508 206 Y N -1.254 118.867 120.300 -0.298 0.000 2.638 206 Y HA 0.478 5.038 4.550 0.016 0.000 0.339 206 Y C -0.695 175.026 175.900 -0.298 0.000 1.084 206 Y CA -0.884 56.971 58.100 -0.409 0.000 1.068 206 Y CB 1.919 39.947 38.460 -0.719 0.000 1.294 206 Y HN 0.401 nan 8.280 nan 0.000 0.480 207 Q N 1.153 121.069 119.800 0.194 0.000 2.379 207 Q HA 0.731 5.081 4.340 0.017 0.000 0.278 207 Q C -1.897 174.396 176.000 0.488 0.000 1.068 207 Q CA -1.295 54.771 55.803 0.437 0.000 0.816 207 Q CB 3.749 32.725 28.738 0.396 0.000 1.387 207 Q HN 0.643 nan 8.270 nan 0.000 0.413 208 K N 1.254 121.968 120.400 0.524 0.000 2.562 208 K HA 0.371 4.702 4.320 0.017 0.000 0.267 208 K C -1.840 174.743 176.600 -0.029 0.000 0.938 208 K CA -0.531 55.887 56.287 0.219 0.000 0.840 208 K CB 1.824 34.469 32.500 0.243 0.000 1.390 208 K HN 0.956 nan 8.250 nan 0.000 0.428 209 H N 2.086 120.988 119.070 -0.279 0.000 3.008 209 H HA 0.694 5.260 4.556 0.017 0.000 0.354 209 H C -0.974 174.206 175.328 -0.247 0.000 1.252 209 H CA -0.943 54.771 56.048 -0.557 0.000 1.117 209 H CB 1.824 30.745 29.762 -1.401 0.000 1.857 209 H HN 0.598 nan 8.280 nan 0.000 0.547 210 I N -0.769 119.776 120.570 -0.043 0.000 2.841 210 I HA 0.490 4.670 4.170 0.017 0.000 0.298 210 I C -1.668 174.603 176.117 0.257 0.000 1.304 210 I CA -0.878 60.456 61.300 0.057 0.000 1.019 210 I CB 3.084 41.090 38.000 0.010 0.000 1.282 210 I HN 0.413 nan 8.210 nan 0.000 0.432 211 D N 3.804 124.301 120.400 0.161 0.000 2.419 211 D HA 0.695 5.345 4.640 0.017 0.000 0.234 211 D C -0.767 175.321 176.300 -0.353 0.000 1.014 211 D CA -0.327 53.636 54.000 -0.062 0.000 0.919 211 D CB 3.188 43.814 40.800 -0.289 0.000 1.366 211 D HN 0.553 nan 8.370 nan 0.000 0.490 212 V N -1.403 117.998 119.914 -0.855 0.000 2.962 212 V HA 0.559 4.690 4.120 0.017 0.000 0.313 212 V C -1.504 173.919 176.094 -1.119 0.000 1.099 212 V CA -0.953 60.794 62.300 -0.923 0.000 0.971 212 V CB 1.527 32.685 31.823 -1.108 0.000 1.028 212 V HN 0.404 nan 8.190 nan 0.000 0.430 213 Y N 2.281 122.336 120.300 -0.408 0.000 2.328 213 Y HA 0.771 5.331 4.550 0.017 0.000 0.337 213 Y C 0.264 175.923 175.900 -0.401 0.000 0.966 213 Y CA -0.712 57.177 58.100 -0.351 0.000 1.136 213 Y CB 1.970 40.301 38.460 -0.215 0.000 1.170 213 Y HN 0.808 nan 8.280 nan 0.000 0.470 214 V N -0.848 118.846 119.914 -0.367 0.000 3.126 214 V HA 0.650 4.780 4.120 0.017 0.000 0.314 214 V C -0.670 175.309 176.094 -0.192 0.000 1.138 214 V CA -1.082 61.001 62.300 -0.361 0.000 1.034 214 V CB 2.264 33.651 31.823 -0.726 0.000 1.075 214 V HN 0.543 nan 8.190 nan 0.000 0.442 215 D N 1.838 122.175 120.400 -0.104 0.000 2.302 215 D HA 0.403 5.053 4.640 0.017 0.000 0.248 215 D C 0.587 176.829 176.300 -0.097 0.000 1.094 215 D CA 0.658 54.614 54.000 -0.073 0.000 0.897 215 D CB 1.609 42.394 40.800 -0.025 0.000 1.200 215 D HN 1.108 nan 8.370 nan 0.000 0.429 216 G N -0.074 108.669 108.800 -0.096 0.000 2.391 216 G HA2 0.307 4.277 3.960 0.017 0.000 0.234 216 G HA3 0.307 4.277 3.960 0.017 0.000 0.234 216 G C 1.152 176.006 174.900 -0.077 0.000 1.284 216 G CA 0.237 45.273 45.100 -0.106 0.000 0.873 216 G HN 0.725 nan 8.290 nan 0.000 0.549 217 G N 0.743 109.486 108.800 -0.094 0.000 2.284 217 G HA2 -0.287 3.683 3.960 0.017 0.000 0.247 217 G HA3 -0.287 3.683 3.960 0.017 0.000 0.247 217 G C 1.028 175.885 174.900 -0.071 0.000 1.012 217 G CA 0.532 45.596 45.100 -0.061 0.000 0.618 217 G HN 0.898 nan 8.290 nan 0.000 0.521 218 L N 0.654 121.845 121.223 -0.054 0.000 2.700 218 L HA 0.331 4.681 4.340 0.017 0.000 0.234 218 L C 2.063 178.982 176.870 0.081 0.000 1.156 218 L CA 0.254 55.116 54.840 0.036 0.000 0.946 218 L CB 0.214 42.338 42.059 0.109 0.000 1.216 218 L HN 0.173 nan 8.230 nan 0.000 0.493 219 E N -0.015 120.115 120.200 -0.116 0.000 2.085 219 E HA -0.230 4.131 4.350 0.017 0.000 0.194 219 E C 1.677 178.407 176.600 0.217 0.000 0.994 219 E CA 1.557 57.905 56.400 -0.085 0.000 0.801 219 E CB -0.282 29.268 29.700 -0.249 0.000 0.743 219 E HN 0.561 nan 8.360 nan 0.000 0.453 220 H N -0.783 118.464 119.070 0.296 0.000 2.541 220 H HA -0.039 4.527 4.556 0.017 0.000 0.289 220 H C 1.522 176.984 175.328 0.223 0.000 1.054 220 H CA 0.461 56.671 56.048 0.270 0.000 1.250 220 H CB 0.176 30.059 29.762 0.203 0.000 1.369 220 H HN -0.007 nan 8.280 nan 0.000 0.578 221 V N 0.107 120.200 119.914 0.298 0.000 3.129 221 V HA -0.120 4.010 4.120 0.017 0.000 0.259 221 V C 0.063 176.179 176.094 0.036 0.000 1.116 221 V CA 0.723 63.090 62.300 0.112 0.000 1.127 221 V CB -0.360 31.444 31.823 -0.031 0.000 0.742 221 V HN 0.269 nan 8.190 nan 0.000 0.474 222 Y N 0.847 121.254 120.300 0.178 0.000 2.310 222 Y HA 0.534 5.095 4.550 0.017 0.000 0.326 222 Y C 0.637 176.846 175.900 0.516 0.000 1.151 222 Y CA -0.666 57.599 58.100 0.274 0.000 1.195 222 Y CB 1.290 39.759 38.460 0.015 0.000 1.210 222 Y HN 0.095 nan 8.280 nan 0.000 0.483 223 S N 0.788 116.933 115.700 0.742 0.000 2.541 223 S HA 0.536 5.017 4.470 0.017 0.000 0.280 223 S C -1.262 173.528 174.600 0.316 0.000 1.112 223 S CA -0.962 57.545 58.200 0.512 0.000 0.925 223 S CB 1.287 64.644 63.200 0.262 0.000 1.067 223 S HN 0.825 nan 8.310 nan 0.000 0.479 224 c N 3.524 122.006 118.600 -0.196 0.000 2.295 224 c HA 0.706 5.286 4.570 0.017 0.000 0.331 224 c C -0.158 173.814 174.090 -0.197 0.000 1.280 224 c CA -0.402 55.587 56.329 -0.566 0.000 1.746 224 c CB -0.517 41.372 42.510 -1.036 0.000 2.328 224 c HN 0.964 nan 8.230 nan 0.000 0.521 225 R N 4.662 125.128 120.500 -0.057 0.000 2.437 225 R HA 0.701 5.052 4.340 0.017 0.000 0.310 225 R C -0.918 175.354 176.300 -0.048 0.000 0.955 225 R CA -0.550 55.514 56.100 -0.060 0.000 0.851 225 R CB 1.782 31.997 30.300 -0.142 0.000 1.161 225 R HN 0.694 nan 8.270 nan 0.000 0.446 226 V N -0.567 119.295 119.914 -0.087 0.000 2.709 226 V HA 0.749 4.879 4.120 0.017 0.000 0.308 226 V C -0.816 175.225 176.094 -0.089 0.000 1.062 226 V CA -0.842 61.400 62.300 -0.097 0.000 0.901 226 V CB 2.043 33.781 31.823 -0.142 0.000 1.003 226 V HN 0.856 nan 8.190 nan 0.000 0.425 227 K N 2.587 122.937 120.400 -0.083 0.000 2.542 227 K HA 0.862 5.192 4.320 0.017 0.000 0.259 227 K C -0.570 175.990 176.600 -0.068 0.000 0.932 227 K CA 0.188 56.434 56.287 -0.068 0.000 0.820 227 K CB 2.249 34.718 32.500 -0.051 0.000 1.345 227 K HN 1.794 nan 8.250 nan 0.000 0.432 228 G N 2.007 110.774 108.800 -0.055 0.000 2.328 228 G HA2 0.165 4.135 3.960 0.017 0.000 0.295 228 G HA3 0.165 4.135 3.960 0.017 0.000 0.295 228 G C 0.336 175.224 174.900 -0.019 0.000 1.413 228 G CA -0.748 44.327 45.100 -0.042 0.000 0.817 228 G HN 0.542 nan 8.290 nan 0.000 0.546 229 I N 0.892 121.456 120.570 -0.009 0.000 2.185 229 I HA -0.288 3.892 4.170 0.017 0.000 0.246 229 I C 3.153 179.297 176.117 0.044 0.000 1.088 229 I CA 2.065 63.370 61.300 0.008 0.000 1.347 229 I CB -0.303 37.695 38.000 -0.004 0.000 1.041 229 I HN 0.634 nan 8.210 nan 0.000 0.415 230 A N 0.601 123.462 122.820 0.069 0.000 1.986 230 A HA -0.231 4.099 4.320 0.017 0.000 0.220 230 A C 2.137 179.769 177.584 0.079 0.000 1.171 230 A CA 2.368 54.484 52.037 0.133 0.000 0.640 230 A CB -1.069 18.056 19.000 0.209 0.000 0.811 230 A HN 0.569 nan 8.150 nan 0.000 0.451 231 T N -4.183 110.384 114.554 0.021 0.000 3.244 231 T HA 0.435 4.795 4.350 0.017 0.000 0.254 231 T C 1.159 175.864 174.700 0.009 0.000 1.024 231 T CA 0.824 62.928 62.100 0.006 0.000 0.920 231 T CB -0.213 68.637 68.868 -0.030 0.000 1.042 231 T HN 1.663 nan 8.240 nan 0.000 0.572 232 G N 1.783 110.596 108.800 0.022 0.000 2.203 232 G HA2 -0.300 3.671 3.960 0.017 0.000 0.263 232 G HA3 -0.300 3.671 3.960 0.017 0.000 0.263 232 G C 0.583 175.483 174.900 -0.001 0.000 1.012 232 G CA 0.165 45.274 45.100 0.016 0.000 0.749 232 G HN 0.902 nan 8.290 nan 0.000 0.512 233 L N -2.200 119.018 121.223 -0.008 0.000 4.496 233 L HA -0.188 4.162 4.340 0.017 0.000 0.419 233 L C 1.014 177.869 176.870 -0.025 0.000 1.139 233 L CA 1.639 56.468 54.840 -0.019 0.000 0.975 233 L CB -1.451 40.597 42.059 -0.018 0.000 2.099 233 L HN 0.902 nan 8.230 nan 0.000 0.818 234 E N 0.226 120.410 120.200 -0.026 0.000 2.207 234 E HA 0.579 4.939 4.350 0.017 0.000 0.270 234 E C -0.271 176.302 176.600 -0.045 0.000 0.927 234 E CA -1.149 55.231 56.400 -0.034 0.000 0.799 234 E CB 2.576 32.260 29.700 -0.027 0.000 1.172 234 E HN 0.123 nan 8.360 nan 0.000 0.404 235 L N 1.881 123.070 121.223 -0.058 0.000 2.455 235 L HA 0.093 4.444 4.340 0.017 0.000 0.272 235 L C -0.549 176.279 176.870 -0.071 0.000 1.174 235 L CA 0.690 55.484 54.840 -0.075 0.000 0.869 235 L CB 0.458 42.456 42.059 -0.102 0.000 1.130 235 L HN 0.556 nan 8.230 nan 0.000 0.474 236 Q N 5.296 125.052 119.800 -0.074 0.000 2.377 236 Q HA 0.676 5.027 4.340 0.017 0.000 0.271 236 Q C -1.338 174.617 176.000 -0.075 0.000 1.077 236 Q CA -0.635 55.130 55.803 -0.063 0.000 0.820 236 Q CB 2.707 31.414 28.738 -0.052 0.000 1.347 236 Q HN 0.594 nan 8.270 nan 0.000 0.444 237 I N 1.743 122.278 120.570 -0.059 0.000 2.533 237 I HA 0.554 4.734 4.170 0.017 0.000 0.290 237 I C -0.712 175.391 176.117 -0.023 0.000 1.056 237 I CA -1.169 60.099 61.300 -0.055 0.000 1.057 237 I CB 1.960 39.928 38.000 -0.052 0.000 1.240 237 I HN 0.328 nan 8.210 nan 0.000 0.423 238 V N 2.599 122.500 119.914 -0.022 0.000 2.876 238 V HA 0.717 4.847 4.120 0.017 0.000 0.312 238 V C -0.642 175.515 176.094 0.106 0.000 1.085 238 V CA -0.819 61.499 62.300 0.030 0.000 0.945 238 V CB 2.209 34.047 31.823 0.024 0.000 1.017 238 V HN 0.773 nan 8.190 nan 0.000 0.428 239 R N 0.956 121.570 120.500 0.190 0.000 2.867 239 R HA 0.450 4.801 4.340 0.017 0.000 0.268 239 R C -1.609 174.926 176.300 0.393 0.000 1.014 239 R CA -0.658 55.649 56.100 0.344 0.000 0.946 239 R CB 2.206 32.678 30.300 0.288 0.000 1.208 239 R HN 0.844 nan 8.270 nan 0.000 0.477 240 W N 2.788 124.268 121.300 0.301 0.000 2.397 240 W HA 0.054 4.725 4.660 0.018 0.000 0.327 240 W C 0.241 176.876 176.519 0.193 0.000 1.421 240 W CA 0.154 57.643 57.345 0.239 0.000 1.288 240 W CB 0.549 30.140 29.460 0.218 0.000 1.312 240 W HN 0.535 nan 8.180 nan 0.000 0.559 241 K N 4.375 124.603 120.400 -0.286 0.000 2.361 241 K HA 0.109 4.440 4.320 0.017 0.000 0.196 241 K C 1.559 177.728 176.600 -0.719 0.000 1.039 241 K CA 0.376 56.444 56.287 -0.365 0.000 1.001 241 K CB -0.068 32.327 32.500 -0.176 0.000 0.795 241 K HN 0.661 nan 8.250 nan 0.000 0.495 242 G N 0.000 107.907 108.800 -1.488 0.000 5.446 242 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 242 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 242 G CA 0.000 44.238 45.100 -1.437 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925