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 3bbx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N 1.780 121.971 120.200 -0.015 0.000 2.283 2 E HA 0.452 4.802 4.350 0.000 0.000 0.271 2 E C -0.766 175.826 176.600 -0.014 0.000 1.031 2 E CA -0.171 56.222 56.400 -0.012 0.000 0.868 2 E CB 0.974 30.667 29.700 -0.010 0.000 1.094 2 E HN 0.608 nan 8.360 nan 0.000 0.401 3 L N 3.271 124.487 121.223 -0.011 0.000 3.048 3 L HA 0.177 4.517 4.340 0.000 0.000 0.234 3 L C 0.401 177.266 176.870 -0.009 0.000 1.318 3 L CA -0.430 54.403 54.840 -0.011 0.000 1.109 3 L CB 0.091 42.145 42.059 -0.009 0.000 1.480 3 L HN 0.310 nan 8.230 nan 0.000 0.495 4 V N 0.464 120.372 119.914 -0.010 0.000 3.755 4 V HA -0.327 3.793 4.120 0.000 0.000 0.535 4 V C -0.177 175.914 176.094 -0.005 0.000 0.682 4 V CA 0.003 62.298 62.300 -0.008 0.000 2.097 4 V CB 0.048 31.866 31.823 -0.008 0.000 2.496 4 V HN 0.459 nan 8.190 nan 0.000 0.518 5 L N 1.375 122.595 121.223 -0.004 0.000 2.499 5 L HA 0.568 4.908 4.340 0.000 0.000 0.273 5 L C -0.012 176.858 176.870 0.000 0.000 1.195 5 L CA 0.267 55.106 54.840 -0.002 0.000 0.882 5 L CB -0.271 41.787 42.059 -0.001 0.000 1.133 5 L HN 0.619 nan 8.230 nan 0.000 0.483 6 K N 1.972 122.373 120.400 0.001 0.000 2.235 6 K HA 0.322 4.642 4.320 0.000 0.000 0.266 6 K C -0.825 175.778 176.600 0.005 0.000 0.980 6 K CA -0.377 55.912 56.287 0.004 0.000 0.849 6 K CB 1.020 33.522 32.500 0.004 0.000 1.098 6 K HN 0.746 nan 8.250 nan 0.000 0.445 7 D N 2.999 123.404 120.400 0.007 0.000 2.256 7 D HA 0.297 4.937 4.640 0.000 0.000 0.250 7 D C 0.367 176.673 176.300 0.009 0.000 1.093 7 D CA 1.030 55.034 54.000 0.008 0.000 0.882 7 D CB 1.109 41.915 40.800 0.009 0.000 1.185 7 D HN 0.668 nan 8.370 nan 0.000 0.437 8 A N 3.105 125.930 122.820 0.009 0.000 4.219 8 A HA -0.306 4.014 4.320 0.000 0.000 0.252 8 A C 0.740 178.330 177.584 0.010 0.000 0.737 8 A CA 1.736 53.779 52.037 0.010 0.000 1.245 8 A CB -1.339 17.668 19.000 0.013 0.000 1.105 8 A HN 0.596 nan 8.150 nan 0.000 0.713 9 Q N -0.493 119.312 119.800 0.009 0.000 2.235 9 Q HA 0.606 4.946 4.340 0.000 0.000 0.256 9 Q C 1.239 177.242 176.000 0.004 0.000 0.951 9 Q CA 0.647 56.454 55.803 0.007 0.000 0.890 9 Q CB 1.634 30.377 28.738 0.008 0.000 1.279 9 Q HN 0.856 nan 8.270 nan 0.000 0.444 10 S N 2.249 117.950 115.700 0.002 0.000 2.372 10 S HA -0.089 4.381 4.470 0.000 0.000 0.227 10 S C 0.622 175.222 174.600 -0.001 0.000 1.044 10 S CA 1.455 59.655 58.200 0.000 0.000 1.050 10 S CB -0.040 63.159 63.200 -0.002 0.000 0.901 10 S HN 0.774 nan 8.310 nan 0.000 0.447 11 A N -1.164 121.655 122.820 -0.001 0.000 3.287 11 A HA 0.636 4.956 4.320 0.000 0.000 0.299 11 A C -0.510 177.073 177.584 -0.001 0.000 1.086 11 A CA -0.191 51.845 52.037 -0.001 0.000 0.586 11 A CB -0.399 18.600 19.000 -0.003 0.000 1.539 11 A HN 0.347 nan 8.150 nan 0.000 0.694 12 L N -1.375 119.847 121.223 -0.003 0.000 3.361 12 L HA 0.795 5.135 4.340 0.000 0.000 0.187 12 L C 0.851 177.718 176.870 -0.004 0.000 1.335 12 L CA 0.993 55.831 54.840 -0.002 0.000 1.736 12 L CB 0.326 42.383 42.059 -0.002 0.000 1.878 12 L HN 1.063 nan 8.230 nan 0.000 0.899 13 T N -1.857 112.693 114.554 -0.006 0.000 2.676 13 T HA 0.457 4.807 4.350 0.000 0.000 0.308 13 T C -2.128 172.567 174.700 -0.009 0.000 1.740 13 T CA -0.477 61.619 62.100 -0.006 0.000 0.982 13 T CB 0.840 69.705 68.868 -0.005 0.000 1.724 13 T HN -0.087 nan 8.240 nan 0.000 0.497 14 V N 2.787 122.696 119.914 -0.008 0.000 2.320 14 V HA 0.645 4.765 4.120 0.000 0.000 0.268 14 V C 0.205 176.294 176.094 -0.008 0.000 1.021 14 V CA -0.594 61.700 62.300 -0.010 0.000 0.813 14 V CB 0.556 32.374 31.823 -0.009 0.000 1.054 14 V HN 0.820 nan 8.190 nan 0.000 0.444 15 S N 1.672 117.366 115.700 -0.009 0.000 2.664 15 S HA 0.540 5.010 4.470 0.000 0.000 0.304 15 S C 0.881 175.475 174.600 -0.009 0.000 1.099 15 S CA -0.299 57.897 58.200 -0.006 0.000 1.003 15 S CB 2.337 65.534 63.200 -0.004 0.000 1.092 15 S HN 0.694 nan 8.310 nan 0.000 0.525 16 E N 1.535 121.735 120.200 -0.001 0.000 2.028 16 E HA -0.045 4.305 4.350 0.000 0.000 0.190 16 E C 0.891 177.487 176.600 -0.007 0.000 0.984 16 E CA 2.192 58.593 56.400 0.001 0.000 0.800 16 E CB -0.864 28.849 29.700 0.021 0.000 0.758 16 E HN 1.069 nan 8.360 nan 0.000 0.448 17 T N -1.230 113.324 114.554 -0.001 0.000 3.708 17 T HA -0.305 4.045 4.350 0.000 0.000 0.375 17 T C 0.161 174.860 174.700 -0.001 0.000 0.763 17 T CA 1.101 63.199 62.100 -0.003 0.000 1.915 17 T CB -2.874 65.987 68.868 -0.012 0.000 1.783 17 T HN 0.535 nan 8.240 nan 0.000 0.734 18 T N -1.016 113.550 114.554 0.020 0.000 0.541 18 T HA -0.134 4.216 4.350 0.000 0.000 0.774 18 T C 0.185 174.926 174.700 0.068 0.000 0.992 18 T CA 0.719 62.850 62.100 0.052 0.000 4.077 18 T CB -1.411 67.481 68.868 0.040 0.000 2.303 18 T HN 1.367 nan 8.240 nan 0.000 0.398 19 F N 2.749 122.700 119.950 0.002 0.000 2.135 19 F HA 0.033 4.560 4.527 0.000 0.000 0.300 19 F C 1.851 177.656 175.800 0.008 0.000 1.074 19 F CA 3.008 61.011 58.000 0.005 0.000 1.262 19 F CB -0.635 38.367 39.000 0.005 0.000 1.013 19 F HN 1.740 nan 8.300 nan 0.000 0.489 20 G N 1.071 109.699 108.800 -0.286 0.000 2.327 20 G HA2 -0.189 3.771 3.960 0.000 0.000 0.159 20 G HA3 -0.189 3.771 3.960 0.000 0.000 0.159 20 G C 0.121 174.831 174.900 -0.317 0.000 1.056 20 G CA -0.278 44.598 45.100 -0.373 0.000 0.751 20 G HN 0.630 nan 8.290 nan 0.000 0.488 21 R N -0.446 120.051 120.500 -0.006 0.000 2.862 21 R HA 0.272 4.612 4.340 0.000 0.000 0.267 21 R C 1.039 177.390 176.300 0.084 0.000 0.995 21 R CA 0.636 56.825 56.100 0.150 0.000 1.140 21 R CB 0.373 30.775 30.300 0.171 0.000 1.031 21 R HN 0.237 nan 8.270 nan 0.000 0.459 22 D N -1.039 119.440 120.400 0.131 0.000 2.165 22 D HA 0.041 4.681 4.640 0.000 0.000 0.213 22 D C 0.409 176.877 176.300 0.280 0.000 0.983 22 D CA 1.438 55.520 54.000 0.137 0.000 0.881 22 D CB 0.167 41.040 40.800 0.122 0.000 1.028 22 D HN 0.423 nan 8.370 nan 0.000 0.457 23 F N -1.140 118.822 119.950 0.021 0.000 1.693 23 F HA 0.000 4.527 4.527 0.000 0.000 0.278 23 F C -1.150 174.663 175.800 0.023 0.000 1.207 23 F CA 0.553 58.562 58.000 0.015 0.000 1.296 23 F CB -0.559 38.446 39.000 0.008 0.000 1.903 23 F HN 0.065 nan 8.300 nan 0.000 0.221 24 N N 1.696 120.461 118.700 0.107 0.000 2.607 24 N HA -0.253 4.487 4.740 0.000 0.000 0.285 24 N C 0.308 175.741 175.510 -0.128 0.000 1.151 24 N CA 1.003 54.058 53.050 0.009 0.000 0.749 24 N CB -1.382 37.106 38.487 0.001 0.000 0.923 24 N HN 0.678 nan 8.380 nan 0.000 0.552 25 E N 1.134 121.288 120.200 -0.075 0.000 2.068 25 E HA -0.365 3.985 4.350 0.000 0.000 0.207 25 E C 2.165 178.721 176.600 -0.073 0.000 1.032 25 E CA 2.319 58.643 56.400 -0.128 0.000 0.839 25 E CB -0.425 29.307 29.700 0.053 0.000 0.758 25 E HN 0.809 nan 8.360 nan 0.000 0.457 26 A N 1.518 124.334 122.820 -0.008 0.000 1.916 26 A HA -0.313 4.007 4.320 0.000 0.000 0.224 26 A C 2.122 179.721 177.584 0.025 0.000 1.366 26 A CA 2.161 54.219 52.037 0.036 0.000 0.692 26 A CB -1.203 17.810 19.000 0.021 0.000 0.841 26 A HN 0.428 nan 8.150 nan 0.000 0.480 27 L N -0.352 120.850 121.223 -0.035 0.000 1.943 27 L HA -0.142 4.198 4.340 0.000 0.000 0.215 27 L C 2.625 179.456 176.870 -0.065 0.000 1.074 27 L CA 2.811 57.621 54.840 -0.049 0.000 0.759 27 L CB -1.162 40.855 42.059 -0.069 0.000 0.888 27 L HN 0.399 nan 8.230 nan 0.000 0.433 28 V N -0.078 119.749 119.914 -0.143 0.000 2.324 28 V HA -0.350 3.770 4.120 0.000 0.000 0.250 28 V C 2.672 178.739 176.094 -0.046 0.000 1.060 28 V CA 2.501 64.715 62.300 -0.143 0.000 1.042 28 V CB -0.844 30.802 31.823 -0.296 0.000 0.650 28 V HN 0.824 nan 8.190 nan 0.000 0.450 29 H N -0.101 118.907 119.070 -0.103 0.000 2.426 29 H HA -0.207 4.349 4.556 0.000 0.000 0.298 29 H C 2.223 177.547 175.328 -0.007 0.000 1.107 29 H CA 2.603 58.629 56.048 -0.037 0.000 1.298 29 H CB -0.146 29.601 29.762 -0.025 0.000 1.377 29 H HN 0.658 nan 8.280 nan 0.000 0.519 30 Q N -0.442 119.277 119.800 -0.134 0.000 2.033 30 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 30 Q C 2.365 178.316 176.000 -0.082 0.000 0.970 30 Q CA 1.471 57.181 55.803 -0.155 0.000 0.828 30 Q CB 0.087 28.792 28.738 -0.055 0.000 0.895 30 Q HN 0.414 nan 8.270 nan 0.000 0.440 31 V N 0.534 120.440 119.914 -0.014 0.000 2.392 31 V HA -0.260 3.860 4.120 0.000 0.000 0.249 31 V C 2.351 178.504 176.094 0.098 0.000 1.059 31 V CA 1.459 63.802 62.300 0.071 0.000 1.051 31 V CB -0.502 31.375 31.823 0.090 0.000 0.658 31 V HN 0.236 nan 8.190 nan 0.000 0.455 32 V N -0.347 119.586 119.914 0.032 0.000 2.237 32 V HA -0.233 3.887 4.120 0.000 0.000 0.245 32 V C 2.422 178.548 176.094 0.053 0.000 1.046 32 V CA 2.112 64.448 62.300 0.060 0.000 1.007 32 V CB -0.504 31.341 31.823 0.037 0.000 0.638 32 V HN 0.397 nan 8.190 nan 0.000 0.445 33 V N 0.391 120.251 119.914 -0.090 0.000 2.392 33 V HA -0.286 3.834 4.120 0.000 0.000 0.249 33 V C 2.614 178.686 176.094 -0.037 0.000 1.059 33 V CA 2.079 64.315 62.300 -0.107 0.000 1.051 33 V CB -1.144 30.518 31.823 -0.268 0.000 0.658 33 V HN 0.581 nan 8.190 nan 0.000 0.455 34 A N -1.706 121.105 122.820 -0.015 0.000 2.066 34 A HA -0.183 4.137 4.320 0.000 0.000 0.218 34 A C 2.076 179.684 177.584 0.041 0.000 1.157 34 A CA 1.319 53.360 52.037 0.007 0.000 0.670 34 A CB -0.586 18.427 19.000 0.021 0.000 0.804 34 A HN 0.619 nan 8.150 nan 0.000 0.453 35 Y N 0.282 120.585 120.300 0.004 0.000 2.337 35 Y HA 0.212 4.762 4.550 0.000 0.000 0.293 35 Y C 1.941 177.854 175.900 0.021 0.000 1.123 35 Y CA 0.574 58.690 58.100 0.027 0.000 1.201 35 Y CB -0.101 38.394 38.460 0.059 0.000 1.011 35 Y HN 0.255 nan 8.280 nan 0.000 0.545 36 A N 0.106 122.976 122.820 0.083 0.000 2.958 36 A HA 0.564 4.884 4.320 0.000 0.000 0.247 36 A C 0.503 178.071 177.584 -0.027 0.000 1.679 36 A CA 0.619 52.678 52.037 0.036 0.000 1.345 36 A CB -1.576 17.465 19.000 0.068 0.000 1.013 36 A HN 0.563 nan 8.150 nan 0.000 0.641 37 A N -1.204 121.558 122.820 -0.098 0.000 2.297 37 A HA 0.483 4.803 4.320 0.000 0.000 0.230 37 A C 0.736 178.250 177.584 -0.116 0.000 2.091 37 A CA 0.365 52.365 52.037 -0.061 0.000 1.861 37 A CB -0.602 18.378 19.000 -0.033 0.000 0.755 37 A HN 1.032 nan 8.150 nan 0.000 0.905 38 G N 0.118 108.795 108.800 -0.205 0.000 2.850 38 G HA2 0.429 4.389 3.960 0.000 0.000 0.207 38 G HA3 0.429 4.389 3.960 0.000 0.000 0.207 38 G C 1.249 176.059 174.900 -0.150 0.000 1.174 38 G CA 0.722 45.687 45.100 -0.226 0.000 0.844 38 G HN 1.429 nan 8.290 nan 0.000 0.635 39 A N 0.241 122.972 122.820 -0.149 0.000 2.176 39 A HA 0.309 4.629 4.320 0.000 0.000 0.214 39 A C 1.394 178.940 177.584 -0.063 0.000 1.327 39 A CA 0.062 52.045 52.037 -0.090 0.000 1.015 39 A CB -0.424 18.532 19.000 -0.074 0.000 0.818 39 A HN 0.153 nan 8.150 nan 0.000 0.500 40 R N 0.685 121.150 120.500 -0.058 0.000 4.138 40 R HA 0.167 4.507 4.340 0.000 0.000 0.206 40 R C 1.097 177.371 176.300 -0.043 0.000 1.667 40 R CA -0.106 55.968 56.100 -0.042 0.000 1.481 40 R CB -0.415 29.877 30.300 -0.012 0.000 1.388 40 R HN 0.578 nan 8.270 nan 0.000 0.776 41 Q N -0.711 119.063 119.800 -0.044 0.000 2.364 41 Q HA 0.140 4.480 4.340 0.000 0.000 0.207 41 Q C 0.546 176.520 176.000 -0.043 0.000 0.970 41 Q CA 0.946 56.726 55.803 -0.039 0.000 0.888 41 Q CB 0.220 28.938 28.738 -0.034 0.000 0.951 41 Q HN 0.369 nan 8.270 nan 0.000 0.469 42 G N -2.057 106.709 108.800 -0.056 0.000 2.387 42 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 42 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 42 G C -1.528 173.313 174.900 -0.099 0.000 1.509 42 G CA -0.468 44.589 45.100 -0.071 0.000 0.806 42 G HN -0.127 nan 8.290 nan 0.000 0.546 43 T N 1.279 115.758 114.554 -0.125 0.000 3.483 43 T HA 0.370 4.720 4.350 0.000 0.000 0.329 43 T C 1.337 175.968 174.700 -0.115 0.000 1.014 43 T CA -0.367 61.644 62.100 -0.149 0.000 1.056 43 T CB 1.218 69.915 68.868 -0.286 0.000 1.090 43 T HN 0.987 nan 8.240 nan 0.000 0.460 44 R N 3.083 123.540 120.500 -0.072 0.000 2.386 44 R HA -0.323 4.017 4.340 0.000 0.000 0.194 44 R C 1.474 177.753 176.300 -0.036 0.000 1.052 44 R CA 2.186 58.260 56.100 -0.044 0.000 0.564 44 R CB -1.922 28.360 30.300 -0.030 0.000 0.826 44 R HN 1.621 nan 8.270 nan 0.000 0.304 45 A N 1.501 124.304 122.820 -0.028 0.000 2.624 45 A HA -0.324 3.996 4.320 0.000 0.000 0.302 45 A C 1.375 178.958 177.584 -0.001 0.000 1.504 45 A CA 1.961 53.993 52.037 -0.007 0.000 0.804 45 A CB -1.551 17.444 19.000 -0.008 0.000 1.020 45 A HN 0.726 nan 8.150 nan 0.000 0.444 46 Q N 0.043 119.841 119.800 -0.003 0.000 1.703 46 Q HA -0.153 4.187 4.340 0.000 0.000 0.380 46 Q C 0.595 176.599 176.000 0.006 0.000 1.022 46 Q CA 2.086 57.888 55.803 -0.001 0.000 0.888 46 Q CB -0.196 28.542 28.738 -0.001 0.000 0.960 46 Q HN 0.775 nan 8.270 nan 0.000 0.404 47 K N 0.985 121.390 120.400 0.008 0.000 2.427 47 K HA -0.155 4.165 4.320 0.000 0.000 0.262 47 K C -0.524 176.086 176.600 0.016 0.000 1.094 47 K CA 1.119 57.413 56.287 0.011 0.000 1.184 47 K CB -0.122 32.386 32.500 0.013 0.000 0.796 47 K HN 0.317 nan 8.250 nan 0.000 0.491 48 T N 1.879 116.440 114.554 0.012 0.000 2.641 48 T HA 0.407 4.757 4.350 0.000 0.000 0.278 48 T C -1.412 173.292 174.700 0.006 0.000 1.295 48 T CA -1.350 60.759 62.100 0.015 0.000 1.102 48 T CB 0.511 69.390 68.868 0.018 0.000 1.820 48 T HN 0.705 nan 8.240 nan 0.000 0.444 49 R N -0.118 120.387 120.500 0.008 0.000 1.391 49 R HA -0.106 4.234 4.340 0.000 0.000 0.397 49 R C 0.421 176.717 176.300 -0.008 0.000 1.327 49 R CA 0.439 56.541 56.100 0.002 0.000 1.288 49 R CB -1.342 28.958 30.300 0.001 0.000 3.628 49 R HN 0.850 nan 8.270 nan 0.000 0.479 50 A N 2.381 125.194 122.820 -0.012 0.000 2.235 50 A HA -0.010 4.310 4.320 0.000 0.000 0.208 50 A C 0.171 177.740 177.584 -0.025 0.000 1.172 50 A CA 0.732 52.752 52.037 -0.028 0.000 0.786 50 A CB 0.081 19.063 19.000 -0.030 0.000 0.804 50 A HN 0.648 nan 8.150 nan 0.000 0.479 51 E N -0.379 119.812 120.200 -0.015 0.000 2.400 51 E HA 0.392 4.742 4.350 0.000 0.000 0.232 51 E C -0.022 176.574 176.600 -0.007 0.000 0.988 51 E CA -0.220 56.173 56.400 -0.013 0.000 0.823 51 E CB 1.207 30.900 29.700 -0.010 0.000 1.246 51 E HN 0.145 nan 8.360 nan 0.000 0.441 52 V N 1.680 121.591 119.914 -0.006 0.000 4.057 52 V HA 0.046 4.166 4.120 0.000 0.000 0.264 52 V C 1.166 177.263 176.094 0.005 0.000 0.923 52 V CA 0.308 62.608 62.300 0.001 0.000 0.799 52 V CB 1.375 33.200 31.823 0.003 0.000 1.166 52 V HN 0.603 nan 8.190 nan 0.000 0.375 53 T N 0.884 115.446 114.554 0.012 0.000 3.928 53 T HA 0.087 4.437 4.350 0.000 0.000 0.247 53 T C 0.778 175.490 174.700 0.020 0.000 0.955 53 T CA 0.374 62.484 62.100 0.016 0.000 0.935 53 T CB -1.874 67.007 68.868 0.022 0.000 1.180 53 T HN 0.940 nan 8.240 nan 0.000 0.660 54 G N 1.030 109.837 108.800 0.012 0.000 2.819 54 G HA2 0.051 4.011 3.960 0.000 0.000 0.272 54 G HA3 0.051 4.011 3.960 0.000 0.000 0.272 54 G C 0.702 175.609 174.900 0.011 0.000 0.701 54 G CA -0.341 44.766 45.100 0.011 0.000 2.095 54 G HN 0.486 nan 8.290 nan 0.000 0.577 55 S N 0.616 116.328 115.700 0.021 0.000 2.967 55 S HA 0.470 4.940 4.470 0.000 0.000 0.254 55 S C 0.941 175.547 174.600 0.010 0.000 1.089 55 S CA 0.421 58.629 58.200 0.014 0.000 1.183 55 S CB -0.548 62.664 63.200 0.021 0.000 0.848 55 S HN 1.108 nan 8.310 nan 0.000 0.477 56 G N 0.744 109.547 108.800 0.004 0.000 2.384 56 G HA2 0.339 4.299 3.960 0.000 0.000 0.300 56 G HA3 0.339 4.299 3.960 0.000 0.000 0.300 56 G C -1.685 173.205 174.900 -0.018 0.000 1.582 56 G CA -0.939 44.152 45.100 -0.014 0.000 0.875 56 G HN 0.166 nan 8.290 nan 0.000 0.628 57 K N 0.341 120.711 120.400 -0.049 0.000 2.123 57 K HA 0.603 4.923 4.320 0.000 0.000 0.248 57 K C 0.614 177.152 176.600 -0.102 0.000 0.969 57 K CA -0.931 55.322 56.287 -0.056 0.000 0.882 57 K CB 0.771 33.236 32.500 -0.059 0.000 1.080 57 K HN 0.733 nan 8.250 nan 0.000 0.441 58 K N 2.703 123.055 120.400 -0.080 0.000 2.364 58 K HA -0.027 4.293 4.320 0.000 0.000 0.265 58 K C -2.135 174.231 176.600 -0.389 0.000 1.189 58 K CA -0.139 56.062 56.287 -0.143 0.000 1.224 58 K CB -0.145 32.355 32.500 0.000 0.000 0.813 58 K HN 0.225 nan 8.250 nan 0.000 0.490 59 P HA 0.230 nan 4.420 nan 0.000 0.213 59 P C -1.449 175.074 177.300 -1.294 0.000 1.825 59 P CA -0.516 61.996 63.100 -0.979 0.000 1.124 59 P CB -0.125 31.041 31.700 -0.890 0.000 1.863 60 W N -0.124 121.192 121.300 0.026 0.000 2.304 60 W HA 0.362 5.022 4.660 0.000 0.000 0.326 60 W C 0.484 177.025 176.519 0.036 0.000 0.920 60 W CA -0.624 56.748 57.345 0.044 0.000 1.518 60 W CB 0.527 30.034 29.460 0.077 0.000 1.112 60 W HN -0.067 nan 8.180 nan 0.000 0.528 61 R N 2.503 123.068 120.500 0.109 0.000 2.164 61 R HA -0.262 4.078 4.340 0.000 0.000 0.342 61 R C 1.269 177.635 176.300 0.111 0.000 1.144 61 R CA 1.131 57.280 56.100 0.082 0.000 1.018 61 R CB -0.654 29.687 30.300 0.068 0.000 2.924 61 R HN 0.606 nan 8.270 nan 0.000 0.497 62 Q N 3.244 123.096 119.800 0.087 0.000 1.857 62 Q HA -0.152 4.188 4.340 0.000 0.000 0.237 62 Q C 0.136 176.176 176.000 0.068 0.000 1.004 62 Q CA 1.839 57.692 55.803 0.083 0.000 0.881 62 Q CB -0.021 28.752 28.738 0.059 0.000 0.946 62 Q HN 0.522 nan 8.270 nan 0.000 0.421 63 K N 0.413 120.842 120.400 0.048 0.000 2.378 63 K HA 0.311 4.631 4.320 0.000 0.000 0.288 63 K C -0.416 176.209 176.600 0.041 0.000 1.057 63 K CA 0.592 56.904 56.287 0.040 0.000 0.971 63 K CB 0.117 32.635 32.500 0.029 0.000 0.975 63 K HN 0.605 nan 8.250 nan 0.000 0.475 64 G N 1.840 110.665 108.800 0.042 0.000 2.384 64 G HA2 -0.181 3.779 3.960 0.000 0.000 0.204 64 G HA3 -0.181 3.779 3.960 0.000 0.000 0.204 64 G C 0.213 175.142 174.900 0.047 0.000 1.237 64 G CA 0.438 45.561 45.100 0.039 0.000 1.060 64 G HN 1.208 nan 8.290 nan 0.000 0.514 65 T N -3.209 111.372 114.554 0.044 0.000 7.366 65 T HA 0.271 4.621 4.350 0.000 0.000 0.298 65 T C 1.909 176.633 174.700 0.040 0.000 2.046 65 T CA 1.738 63.867 62.100 0.049 0.000 3.126 65 T CB -1.922 66.989 68.868 0.072 0.000 2.130 65 T HN 3.317 nan 8.240 nan 0.000 1.215 66 G N 1.694 110.513 108.800 0.032 0.000 2.545 66 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 66 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 66 G C -0.291 174.625 174.900 0.026 0.000 1.314 66 G CA -0.041 45.073 45.100 0.023 0.000 0.906 66 G HN 1.316 nan 8.290 nan 0.000 0.563 67 R N 0.105 120.614 120.500 0.015 0.000 2.619 67 R HA 0.430 4.770 4.340 0.000 0.000 0.268 67 R C 0.732 177.047 176.300 0.026 0.000 0.990 67 R CA 1.071 57.179 56.100 0.014 0.000 1.092 67 R CB 0.055 30.353 30.300 -0.004 0.000 0.935 67 R HN 2.061 nan 8.270 nan 0.000 0.415 68 A N 1.553 124.398 122.820 0.042 0.000 4.275 68 A HA 0.483 4.803 4.320 0.000 0.000 0.123 68 A C -0.516 177.126 177.584 0.097 0.000 1.214 68 A CA -0.133 51.947 52.037 0.072 0.000 2.194 68 A CB 0.522 19.579 19.000 0.095 0.000 2.778 68 A HN 0.703 nan 8.150 nan 0.000 1.200 69 R N -0.360 120.211 120.500 0.119 0.000 3.122 69 R HA -0.092 4.248 4.340 0.000 0.000 0.262 69 R C -0.533 175.872 176.300 0.175 0.000 1.035 69 R CA 0.816 56.990 56.100 0.123 0.000 0.685 69 R CB -2.095 28.263 30.300 0.097 0.000 1.254 69 R HN 0.979 nan 8.270 nan 0.000 0.398 70 S N -1.221 114.597 115.700 0.198 0.000 2.667 70 S HA 0.974 5.444 4.470 0.000 0.000 0.292 70 S C 0.788 175.447 174.600 0.099 0.000 1.108 70 S CA -0.191 58.121 58.200 0.186 0.000 0.992 70 S CB 1.947 65.264 63.200 0.196 0.000 1.269 70 S HN 0.743 nan 8.310 nan 0.000 0.528 71 G N 0.062 108.900 108.800 0.064 0.000 2.927 71 G HA2 0.359 4.319 3.960 0.000 0.000 0.111 71 G HA3 0.359 4.319 3.960 0.000 0.000 0.111 71 G C -0.816 174.121 174.900 0.061 0.000 1.198 71 G CA -0.338 44.797 45.100 0.059 0.000 1.382 71 G HN 0.655 nan 8.290 nan 0.000 0.663 72 S N 0.200 115.837 115.700 -0.105 0.000 2.634 72 S HA 0.505 4.975 4.470 0.000 0.000 0.261 72 S C 0.827 175.273 174.600 -0.257 0.000 1.271 72 S CA -0.241 57.897 58.200 -0.103 0.000 0.985 72 S CB 0.967 64.101 63.200 -0.109 0.000 0.968 72 S HN 0.429 nan 8.310 nan 0.000 0.568 73 I N 0.125 120.612 120.570 -0.138 0.000 4.154 73 I HA 0.122 4.292 4.170 0.000 0.000 0.334 73 I C 0.909 176.970 176.117 -0.093 0.000 1.371 73 I CA 0.263 61.462 61.300 -0.168 0.000 1.110 73 I CB -0.929 37.098 38.000 0.045 0.000 1.085 73 I HN 0.631 nan 8.210 nan 0.000 0.398 74 K N 0.415 120.758 120.400 -0.094 0.000 2.446 74 K HA 0.224 4.544 4.320 0.000 0.000 0.203 74 K C 0.664 177.204 176.600 -0.100 0.000 1.027 74 K CA -0.061 56.191 56.287 -0.057 0.000 1.166 74 K CB 0.184 32.655 32.500 -0.047 0.000 0.869 74 K HN -0.071 nan 8.250 nan 0.000 0.504 75 S N 2.891 118.475 115.700 -0.193 0.000 2.506 75 S HA 0.095 4.565 4.470 0.000 0.000 0.291 75 S C -1.615 172.948 174.600 -0.061 0.000 1.230 75 S CA -1.399 56.635 58.200 -0.276 0.000 1.107 75 S CB 0.452 63.161 63.200 -0.818 0.000 0.942 75 S HN 0.177 nan 8.310 nan 0.000 0.502 76 P HA -0.082 nan 4.420 nan 0.000 0.225 76 P C 0.446 177.780 177.300 0.057 0.000 1.141 76 P CA 1.107 64.190 63.100 -0.027 0.000 0.774 76 P CB 0.082 31.736 31.700 -0.077 0.000 0.760 77 I N -4.567 116.121 120.570 0.196 0.000 3.790 77 I HA 0.065 4.235 4.170 0.000 0.000 0.305 77 I C 1.008 177.368 176.117 0.405 0.000 1.253 77 I CA -0.090 61.391 61.300 0.302 0.000 1.355 77 I CB -0.110 38.135 38.000 0.408 0.000 1.137 77 I HN -0.088 nan 8.210 nan 0.000 0.435 78 W N 3.975 125.235 121.300 -0.066 0.000 2.446 78 W HA 0.077 4.737 4.660 0.000 0.000 0.316 78 W C 1.733 178.215 176.519 -0.061 0.000 1.376 78 W CA -0.448 56.852 57.345 -0.075 0.000 1.300 78 W CB 0.495 29.907 29.460 -0.080 0.000 1.351 78 W HN 0.194 nan 8.180 nan 0.000 0.530 79 R N 2.130 122.651 120.500 0.035 0.000 2.185 79 R HA -0.232 4.108 4.340 0.000 0.000 0.247 79 R C 2.049 178.373 176.300 0.040 0.000 1.159 79 R CA 2.046 58.148 56.100 0.003 0.000 0.988 79 R CB -0.258 30.002 30.300 -0.066 0.000 0.871 79 R HN 0.614 nan 8.270 nan 0.000 0.458 80 S N -1.098 114.654 115.700 0.086 0.000 2.414 80 S HA -0.086 4.384 4.470 0.000 0.000 0.225 80 S C 1.271 175.914 174.600 0.072 0.000 1.041 80 S CA 1.109 59.364 58.200 0.091 0.000 1.114 80 S CB -0.560 62.736 63.200 0.159 0.000 1.064 80 S HN 0.575 nan 8.310 nan 0.000 0.420 81 G N -0.951 107.900 108.800 0.085 0.000 3.000 81 G HA2 0.530 4.490 3.960 0.000 0.000 0.170 81 G HA3 0.530 4.490 3.960 0.000 0.000 0.170 81 G C 0.170 175.089 174.900 0.031 0.000 1.160 81 G CA -0.006 45.121 45.100 0.045 0.000 0.945 81 G HN 1.627 nan 8.290 nan 0.000 0.593 82 G N -1.449 107.353 108.800 0.004 0.000 2.920 82 G HA2 0.246 4.206 3.960 0.000 0.000 0.210 82 G HA3 0.246 4.206 3.960 0.000 0.000 0.210 82 G C -0.183 174.686 174.900 -0.050 0.000 0.806 82 G CA 0.228 45.314 45.100 -0.024 0.000 0.853 82 G HN 1.732 nan 8.290 nan 0.000 0.333 83 V N 5.307 125.179 119.914 -0.071 0.000 2.240 83 V HA 0.572 4.692 4.120 0.000 0.000 0.265 83 V C 1.683 177.656 176.094 -0.201 0.000 1.073 83 V CA 1.573 63.800 62.300 -0.121 0.000 0.857 83 V CB 0.244 32.025 31.823 -0.071 0.000 1.114 83 V HN 1.904 nan 8.190 nan 0.000 0.469 84 T N 5.615 119.990 114.554 -0.297 0.000 1.867 84 T HA -0.352 3.998 4.350 0.000 0.000 0.130 84 T C 0.634 175.154 174.700 -0.300 0.000 1.805 84 T CA 3.274 65.119 62.100 -0.425 0.000 0.837 84 T CB -0.906 67.459 68.868 -0.839 0.000 0.765 84 T HN 1.183 nan 8.240 nan 0.000 0.419 85 F N 1.076 121.032 119.950 0.010 0.000 2.925 85 F HA 0.809 5.336 4.527 0.000 0.000 0.302 85 F C 1.187 176.992 175.800 0.009 0.000 1.189 85 F CA -0.387 57.618 58.000 0.009 0.000 1.346 85 F CB -0.867 38.139 39.000 0.010 0.000 0.954 85 F HN 0.622 nan 8.300 nan 0.000 0.506 86 A N 1.433 124.289 122.820 0.060 0.000 5.429 86 A HA 0.067 4.387 4.320 0.000 0.000 0.497 86 A C 0.824 178.498 177.584 0.150 0.000 1.571 86 A CA 2.050 54.130 52.037 0.070 0.000 1.419 86 A CB -1.625 17.405 19.000 0.050 0.000 1.540 86 A HN 1.885 nan 8.150 nan 0.000 0.590 87 A N -3.077 119.806 122.820 0.106 0.000 2.410 87 A HA 0.773 5.093 4.320 0.000 0.000 0.300 87 A C -0.250 177.367 177.584 0.056 0.000 1.077 87 A CA 0.543 52.638 52.037 0.096 0.000 0.610 87 A CB 0.634 19.686 19.000 0.086 0.000 1.371 87 A HN 1.549 nan 8.150 nan 0.000 0.510 88 R N -0.956 119.567 120.500 0.039 0.000 2.753 88 R HA 0.375 4.715 4.340 0.000 0.000 0.272 88 R C -2.494 173.802 176.300 -0.006 0.000 1.034 88 R CA -1.164 54.947 56.100 0.017 0.000 0.869 88 R CB 1.848 32.161 30.300 0.022 0.000 1.264 88 R HN 0.422 nan 8.270 nan 0.000 0.481 89 P HA -0.239 nan 4.420 nan 0.000 0.215 89 P C -0.419 176.832 177.300 -0.081 0.000 1.153 89 P CA 1.130 64.197 63.100 -0.055 0.000 0.853 89 P CB 0.070 31.746 31.700 -0.040 0.000 0.788 90 Q N -1.063 118.714 119.800 -0.039 0.000 0.498 90 Q HA -0.290 4.050 4.340 0.000 0.000 0.375 90 Q C -0.100 175.877 176.000 -0.038 0.000 1.080 90 Q CA 1.662 57.453 55.803 -0.019 0.000 0.270 90 Q CB -1.706 27.046 28.738 0.023 0.000 5.580 90 Q HN 0.227 nan 8.270 nan 0.000 0.337 91 D N -1.211 119.197 120.400 0.015 0.000 2.525 91 D HA 0.021 4.661 4.640 0.000 0.000 0.248 91 D C 0.969 177.333 176.300 0.107 0.000 1.000 91 D CA 1.133 55.146 54.000 0.021 0.000 0.923 91 D CB 0.412 41.225 40.800 0.023 0.000 1.101 91 D HN 0.678 nan 8.370 nan 0.000 0.493 92 H N -0.129 118.926 119.070 -0.024 0.000 4.856 92 H HA -0.230 4.327 4.556 0.000 0.000 0.059 92 H C 0.512 175.820 175.328 -0.034 0.000 0.596 92 H CA 1.103 57.135 56.048 -0.027 0.000 0.946 92 H CB -1.625 28.120 29.762 -0.028 0.000 0.453 92 H HN 0.224 nan 8.280 nan 0.000 0.801 93 S N 3.834 119.598 115.700 0.106 0.000 3.448 93 S HA -0.089 4.381 4.470 0.000 0.000 0.408 93 S C 0.271 174.867 174.600 -0.006 0.000 1.128 93 S CA 0.198 58.408 58.200 0.016 0.000 1.339 93 S CB 0.219 63.413 63.200 -0.009 0.000 0.915 93 S HN 0.232 nan 8.310 nan 0.000 0.546 94 Q N 3.133 122.919 119.800 -0.022 0.000 2.227 94 Q HA 0.357 4.697 4.340 0.000 0.000 0.245 94 Q C -0.027 175.958 176.000 -0.026 0.000 0.926 94 Q CA -0.389 55.400 55.803 -0.024 0.000 0.895 94 Q CB 1.341 30.061 28.738 -0.031 0.000 1.230 94 Q HN 0.700 nan 8.270 nan 0.000 0.450 95 K N 1.341 121.729 120.400 -0.020 0.000 2.323 95 K HA 0.353 4.673 4.320 0.000 0.000 0.259 95 K C -1.118 175.479 176.600 -0.005 0.000 0.947 95 K CA -0.516 55.759 56.287 -0.021 0.000 0.819 95 K CB 1.794 34.279 32.500 -0.025 0.000 1.109 95 K HN 0.437 nan 8.250 nan 0.000 0.429 96 V N 4.692 124.611 119.914 0.008 0.000 2.546 96 V HA 0.202 4.322 4.120 0.000 0.000 0.284 96 V C -0.038 176.081 176.094 0.042 0.000 1.050 96 V CA -0.439 61.885 62.300 0.039 0.000 0.981 96 V CB 0.641 32.519 31.823 0.092 0.000 0.990 96 V HN 0.953 nan 8.190 nan 0.000 0.474 97 N N 4.139 122.866 118.700 0.046 0.000 2.237 97 N HA -0.016 4.724 4.740 0.000 0.000 0.222 97 N C 0.912 176.471 175.510 0.080 0.000 1.311 97 N CA 0.517 53.594 53.050 0.046 0.000 0.880 97 N CB 0.448 38.958 38.487 0.038 0.000 1.106 97 N HN 0.835 nan 8.380 nan 0.000 0.435 98 K N 0.497 120.938 120.400 0.070 0.000 2.031 98 K HA -0.052 4.268 4.320 0.000 0.000 0.205 98 K C 1.605 178.285 176.600 0.133 0.000 1.049 98 K CA 0.770 57.118 56.287 0.103 0.000 0.939 98 K CB 0.020 32.559 32.500 0.064 0.000 0.717 98 K HN 0.198 nan 8.250 nan 0.000 0.438 99 K N 1.072 121.520 120.400 0.080 0.000 2.057 99 K HA 0.037 4.357 4.320 0.000 0.000 0.207 99 K C 2.072 178.706 176.600 0.056 0.000 1.049 99 K CA 1.643 57.966 56.287 0.059 0.000 0.931 99 K CB -0.235 32.286 32.500 0.034 0.000 0.714 99 K HN 0.328 nan 8.250 nan 0.000 0.440 100 M N -0.539 119.099 119.600 0.063 0.000 2.358 100 M HA -0.205 4.275 4.480 0.000 0.000 0.264 100 M C 1.819 178.161 176.300 0.070 0.000 1.064 100 M CA 1.169 56.498 55.300 0.050 0.000 1.093 100 M CB -0.301 32.329 32.600 0.050 0.000 1.401 100 M HN 0.083 nan 8.290 nan 0.000 0.440 101 Y N 1.214 121.518 120.300 0.007 0.000 2.184 101 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 101 Y C 2.122 178.026 175.900 0.007 0.000 1.129 101 Y CA 1.669 59.778 58.100 0.014 0.000 1.144 101 Y CB -0.164 38.311 38.460 0.025 0.000 0.995 101 Y HN 0.074 nan 8.280 nan 0.000 0.513 102 R N 0.175 120.558 120.500 -0.195 0.000 2.236 102 R HA 0.115 4.455 4.340 0.000 0.000 0.208 102 R C 1.133 177.338 176.300 -0.160 0.000 1.036 102 R CA 0.460 56.416 56.100 -0.239 0.000 1.001 102 R CB -0.516 29.744 30.300 -0.067 0.000 0.896 102 R HN 0.310 nan 8.270 nan 0.000 0.464 103 G N 1.329 110.066 108.800 -0.105 0.000 2.340 103 G HA2 0.285 4.245 3.960 0.000 0.000 0.245 103 G HA3 0.285 4.245 3.960 0.000 0.000 0.245 103 G C 0.063 174.903 174.900 -0.099 0.000 1.294 103 G CA 0.120 45.178 45.100 -0.070 0.000 0.896 103 G HN 0.384 nan 8.290 nan 0.000 0.522 104 A N 1.819 124.601 122.820 -0.064 0.000 1.658 104 A HA -0.120 4.200 4.320 0.000 0.000 0.220 104 A C 0.778 178.302 177.584 -0.099 0.000 1.266 104 A CA 1.242 53.238 52.037 -0.070 0.000 0.697 104 A CB -1.352 17.576 19.000 -0.120 0.000 1.180 104 A HN 0.947 nan 8.150 nan 0.000 0.226 105 L N 1.376 122.565 121.223 -0.057 0.000 3.701 105 L HA 0.277 4.617 4.340 0.000 0.000 0.182 105 L C 1.259 178.140 176.870 0.018 0.000 1.227 105 L CA -0.118 54.687 54.840 -0.057 0.000 0.926 105 L CB -0.281 41.713 42.059 -0.109 0.000 1.561 105 L HN 0.477 nan 8.230 nan 0.000 0.672 106 K N 1.667 122.070 120.400 0.006 0.000 2.652 106 K HA 0.059 4.379 4.320 0.000 0.000 0.239 106 K C 0.925 177.552 176.600 0.044 0.000 1.235 106 K CA -0.128 56.174 56.287 0.024 0.000 1.191 106 K CB -0.147 32.354 32.500 0.002 0.000 1.348 106 K HN 0.215 nan 8.250 nan 0.000 0.239 107 S N 0.298 116.061 115.700 0.105 0.000 2.607 107 S HA -0.041 4.429 4.470 0.000 0.000 0.224 107 S C 1.522 176.146 174.600 0.040 0.000 0.969 107 S CA 0.182 58.451 58.200 0.115 0.000 0.927 107 S CB -0.184 63.206 63.200 0.317 0.000 0.772 107 S HN 0.334 nan 8.310 nan 0.000 0.533 108 I N 2.319 122.913 120.570 0.040 0.000 2.069 108 I HA -0.244 3.927 4.170 0.000 0.000 0.237 108 I C 2.272 178.381 176.117 -0.012 0.000 1.053 108 I CA 1.143 62.449 61.300 0.009 0.000 1.311 108 I CB -0.871 37.142 38.000 0.023 0.000 1.030 108 I HN 0.307 nan 8.210 nan 0.000 0.398 109 L N -0.230 120.987 121.223 -0.010 0.000 1.997 109 L HA -0.405 3.935 4.340 0.000 0.000 0.227 109 L C 2.690 179.542 176.870 -0.031 0.000 1.087 109 L CA 2.713 57.542 54.840 -0.019 0.000 0.797 109 L CB -0.744 41.302 42.059 -0.022 0.000 0.902 109 L HN 0.436 nan 8.230 nan 0.000 0.441 110 S N -0.868 114.808 115.700 -0.039 0.000 2.344 110 S HA -0.235 4.235 4.470 0.000 0.000 0.217 110 S C 1.756 176.323 174.600 -0.055 0.000 1.033 110 S CA 1.570 59.740 58.200 -0.049 0.000 1.017 110 S CB -0.566 62.599 63.200 -0.058 0.000 0.941 110 S HN 0.686 nan 8.310 nan 0.000 0.430 111 E N 0.855 121.013 120.200 -0.071 0.000 2.001 111 E HA -0.030 4.320 4.350 0.000 0.000 0.195 111 E C 1.793 178.348 176.600 -0.074 0.000 1.002 111 E CA 1.230 57.573 56.400 -0.095 0.000 0.819 111 E CB -0.409 29.192 29.700 -0.165 0.000 0.769 111 E HN 0.452 nan 8.360 nan 0.000 0.454 112 L N 2.422 123.606 121.223 -0.065 0.000 2.821 112 L HA -0.063 4.277 4.340 0.000 0.000 0.254 112 L C 2.109 178.962 176.870 -0.029 0.000 1.151 112 L CA -0.319 54.495 54.840 -0.043 0.000 0.937 112 L CB -0.528 41.515 42.059 -0.027 0.000 1.141 112 L HN 0.120 nan 8.230 nan 0.000 0.425 113 V N 1.942 121.836 119.914 -0.033 0.000 2.223 113 V HA -0.356 3.764 4.120 0.000 0.000 0.253 113 V C 2.375 178.458 176.094 -0.018 0.000 1.061 113 V CA 2.545 64.829 62.300 -0.025 0.000 1.035 113 V CB -0.330 31.475 31.823 -0.029 0.000 0.653 113 V HN 0.815 nan 8.190 nan 0.000 0.454 114 R N -0.098 120.391 120.500 -0.019 0.000 2.386 114 R HA 0.050 4.390 4.340 0.000 0.000 0.216 114 R C 1.273 177.568 176.300 -0.009 0.000 1.119 114 R CA 0.834 56.926 56.100 -0.013 0.000 1.158 114 R CB -0.294 29.997 30.300 -0.015 0.000 1.057 114 R HN 0.727 nan 8.270 nan 0.000 0.489 115 Q N -0.133 119.663 119.800 -0.007 0.000 2.129 115 Q HA 0.098 4.438 4.340 0.000 0.000 0.164 115 Q C -0.684 175.321 176.000 0.008 0.000 0.573 115 Q CA -0.288 55.515 55.803 0.000 0.000 0.812 115 Q CB 0.561 29.297 28.738 -0.003 0.000 1.106 115 Q HN 0.130 nan 8.270 nan 0.000 0.405 116 D N 0.072 120.476 120.400 0.007 0.000 2.502 116 D HA 0.346 4.986 4.640 0.000 0.000 0.249 116 D C -0.786 175.518 176.300 0.006 0.000 1.092 116 D CA -0.370 53.638 54.000 0.013 0.000 0.839 116 D CB 0.635 41.450 40.800 0.025 0.000 1.264 116 D HN 0.359 nan 8.370 nan 0.000 0.511 117 R N 2.799 123.303 120.500 0.007 0.000 2.636 117 R HA 0.064 4.404 4.340 0.000 0.000 0.043 117 R C -1.008 175.294 176.300 0.004 0.000 0.507 117 R CA -0.378 55.723 56.100 0.003 0.000 0.756 117 R CB -2.001 28.296 30.300 -0.005 0.000 0.809 117 R HN 0.259 nan 8.270 nan 0.000 0.609 118 L N 0.893 122.123 121.223 0.010 0.000 2.350 118 L HA 0.711 5.051 4.340 0.000 0.000 0.275 118 L C 0.108 176.987 176.870 0.014 0.000 1.099 118 L CA -0.924 53.924 54.840 0.013 0.000 0.808 118 L CB 0.822 42.893 42.059 0.019 0.000 1.149 118 L HN 0.063 nan 8.230 nan 0.000 0.442 119 I N 2.817 123.395 120.570 0.013 0.000 2.548 119 I HA 0.462 4.632 4.170 0.000 0.000 0.287 119 I C -0.133 175.992 176.117 0.014 0.000 1.103 119 I CA -0.388 60.920 61.300 0.014 0.000 1.049 119 I CB 1.955 39.960 38.000 0.008 0.000 1.232 119 I HN 0.498 nan 8.210 nan 0.000 0.429 120 V N 5.599 125.525 119.914 0.019 0.000 5.565 120 V HA 0.477 4.597 4.120 0.000 0.000 0.103 120 V C -0.334 175.771 176.094 0.018 0.000 0.857 120 V CA -0.287 62.024 62.300 0.018 0.000 1.349 120 V CB 1.598 33.435 31.823 0.023 0.000 2.344 120 V HN 0.427 nan 8.190 nan 0.000 0.429 121 V N 0.439 120.367 119.914 0.024 0.000 3.188 121 V HA 0.330 4.450 4.120 0.000 0.000 0.305 121 V C 0.289 176.384 176.094 0.001 0.000 1.232 121 V CA -0.283 62.032 62.300 0.025 0.000 1.043 121 V CB 1.879 33.737 31.823 0.058 0.000 1.068 121 V HN 0.875 nan 8.190 nan 0.000 0.439 122 E N 0.588 120.783 120.200 -0.008 0.000 2.512 122 E HA 0.073 4.423 4.350 0.000 0.000 0.195 122 E C -0.604 175.764 176.600 -0.386 0.000 1.083 122 E CA -0.313 56.036 56.400 -0.085 0.000 0.873 122 E CB -0.165 29.543 29.700 0.014 0.000 0.897 122 E HN 0.550 nan 8.360 nan 0.000 0.514 123 K N 0.116 120.364 120.400 -0.253 0.000 6.236 123 K HA -0.220 4.100 4.320 0.000 0.000 0.607 123 K C -0.016 176.432 176.600 -0.253 0.000 1.570 123 K CA 0.698 56.776 56.287 -0.349 0.000 1.551 123 K CB -1.800 30.275 32.500 -0.709 0.000 1.812 123 K HN 0.470 nan 8.250 nan 0.000 0.338 124 F N -0.804 119.038 119.950 -0.181 0.000 2.446 124 F HA 0.139 4.666 4.527 0.000 0.000 0.292 124 F C 1.944 177.690 175.800 -0.091 0.000 1.096 124 F CA 0.507 58.437 58.000 -0.117 0.000 1.438 124 F CB -0.344 38.610 39.000 -0.076 0.000 1.107 124 F HN 0.315 nan 8.300 nan 0.000 0.546 125 S N 0.559 115.589 115.700 -1.117 0.000 2.603 125 S HA 0.104 4.574 4.470 0.000 0.000 0.229 125 S C 0.666 175.053 174.600 -0.355 0.000 0.972 125 S CA -0.119 57.637 58.200 -0.739 0.000 0.935 125 S CB -0.950 61.712 63.200 -0.897 0.000 0.769 125 S HN 0.091 nan 8.310 nan 0.000 0.536 126 V N 3.540 123.278 119.914 -0.294 0.000 2.617 126 V HA 0.020 4.140 4.120 0.000 0.000 0.304 126 V C 0.941 176.982 176.094 -0.087 0.000 1.040 126 V CA 0.003 62.205 62.300 -0.164 0.000 1.149 126 V CB 0.223 31.963 31.823 -0.137 0.000 0.914 126 V HN 0.503 nan 8.190 nan 0.000 0.487 127 E N 2.953 123.119 120.200 -0.056 0.000 2.494 127 E HA -0.008 4.342 4.350 0.000 0.000 0.262 127 E C 1.367 177.964 176.600 -0.005 0.000 1.294 127 E CA 0.319 56.701 56.400 -0.029 0.000 1.062 127 E CB 0.349 30.039 29.700 -0.017 0.000 0.982 127 E HN 0.760 nan 8.360 nan 0.000 0.495 128 A N 1.999 124.820 122.820 0.002 0.000 1.844 128 A HA -0.134 4.186 4.320 0.000 0.000 0.214 128 A C -1.438 176.160 177.584 0.024 0.000 1.217 128 A CA 1.445 53.490 52.037 0.013 0.000 0.644 128 A CB -1.336 17.671 19.000 0.011 0.000 0.850 128 A HN 0.464 nan 8.150 nan 0.000 0.456 129 P HA 0.416 nan 4.420 nan 0.000 0.203 129 P C -1.335 175.982 177.300 0.027 0.000 1.806 129 P CA -0.317 62.800 63.100 0.030 0.000 1.318 129 P CB 1.311 33.025 31.700 0.023 0.000 1.531 130 K N 0.922 121.343 120.400 0.035 0.000 2.463 130 K HA 0.435 4.755 4.320 0.000 0.000 0.255 130 K C 0.344 176.973 176.600 0.047 0.000 0.942 130 K CA -0.303 56.002 56.287 0.030 0.000 0.814 130 K CB 2.399 34.909 32.500 0.016 0.000 1.122 130 K HN 0.022 nan 8.250 nan 0.000 0.425 131 T N 1.592 116.170 114.554 0.040 0.000 3.000 131 T HA -0.027 4.323 4.350 0.000 0.000 0.248 131 T C 1.343 176.066 174.700 0.039 0.000 1.034 131 T CA 0.908 63.037 62.100 0.048 0.000 1.060 131 T CB 0.329 69.216 68.868 0.032 0.000 0.983 131 T HN 0.587 nan 8.240 nan 0.000 0.482 132 K N 1.767 122.183 120.400 0.027 0.000 1.990 132 K HA -0.077 4.243 4.320 0.000 0.000 0.225 132 K C 1.438 178.052 176.600 0.022 0.000 1.053 132 K CA 1.496 57.796 56.287 0.021 0.000 0.982 132 K CB -0.981 31.527 32.500 0.014 0.000 0.734 132 K HN 0.183 nan 8.250 nan 0.000 0.448 133 L N 1.814 123.047 121.223 0.017 0.000 2.747 133 L HA 0.133 4.473 4.340 0.000 0.000 0.248 133 L C 1.484 178.367 176.870 0.020 0.000 1.191 133 L CA 0.689 55.536 54.840 0.012 0.000 1.003 133 L CB -1.231 40.828 42.059 -0.001 0.000 1.235 133 L HN 0.398 nan 8.230 nan 0.000 0.426 134 L N 0.049 121.296 121.223 0.041 0.000 2.131 134 L HA -0.229 4.111 4.340 0.000 0.000 0.210 134 L C 2.495 179.397 176.870 0.054 0.000 1.092 134 L CA 1.171 56.052 54.840 0.069 0.000 0.759 134 L CB -0.017 42.097 42.059 0.092 0.000 0.903 134 L HN 0.436 nan 8.230 nan 0.000 0.435 135 A N -0.340 122.503 122.820 0.039 0.000 1.927 135 A HA -0.345 3.975 4.320 0.000 0.000 0.220 135 A C 2.030 179.628 177.584 0.023 0.000 1.185 135 A CA 2.150 54.206 52.037 0.032 0.000 0.639 135 A CB -0.594 18.420 19.000 0.023 0.000 0.820 135 A HN 0.602 nan 8.150 nan 0.000 0.451 136 Q N -0.486 119.321 119.800 0.012 0.000 2.096 136 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 136 Q C 1.979 177.979 176.000 0.000 0.000 0.993 136 Q CA 2.275 58.078 55.803 -0.000 0.000 0.862 136 Q CB -0.253 28.476 28.738 -0.015 0.000 0.915 136 Q HN 0.757 nan 8.270 nan 0.000 0.416 137 K N 0.148 120.550 120.400 0.003 0.000 2.305 137 K HA 0.039 4.359 4.320 0.000 0.000 0.199 137 K C 1.693 178.316 176.600 0.039 0.000 1.047 137 K CA 0.435 56.725 56.287 0.005 0.000 0.976 137 K CB 0.164 32.654 32.500 -0.017 0.000 0.765 137 K HN 0.105 nan 8.250 nan 0.000 0.474 138 L N 0.567 121.820 121.223 0.051 0.000 2.551 138 L HA -0.052 4.288 4.340 0.000 0.000 0.228 138 L C 1.265 178.161 176.870 0.043 0.000 1.153 138 L CA 0.789 55.666 54.840 0.061 0.000 0.851 138 L CB 0.177 42.272 42.059 0.061 0.000 0.959 138 L HN 0.025 nan 8.230 nan 0.000 0.451 139 K N -0.545 119.873 120.400 0.030 0.000 2.355 139 K HA -0.014 4.306 4.320 0.000 0.000 0.198 139 K C 1.340 177.951 176.600 0.019 0.000 1.039 139 K CA 0.239 56.539 56.287 0.023 0.000 1.075 139 K CB 0.050 32.560 32.500 0.016 0.000 0.870 139 K HN 0.209 nan 8.250 nan 0.000 0.540 140 D N 0.425 120.836 120.400 0.019 0.000 2.351 140 D HA -0.195 4.445 4.640 0.000 0.000 0.216 140 D C 1.289 177.600 176.300 0.019 0.000 0.968 140 D CA 1.107 55.117 54.000 0.016 0.000 0.899 140 D CB -0.047 40.761 40.800 0.014 0.000 0.907 140 D HN 0.469 nan 8.370 nan 0.000 0.514 141 M N -4.238 115.376 119.600 0.024 0.000 2.139 141 M HA 0.584 5.064 4.480 0.000 0.000 0.343 141 M C 0.761 177.075 176.300 0.024 0.000 0.886 141 M CA 0.321 55.635 55.300 0.024 0.000 1.134 141 M CB 1.098 33.716 32.600 0.030 0.000 2.064 141 M HN -0.027 nan 8.290 nan 0.000 0.699 142 A N 1.580 124.415 122.820 0.025 0.000 3.002 142 A HA -0.029 4.291 4.320 0.000 0.000 0.272 142 A C -0.727 176.875 177.584 0.029 0.000 1.421 142 A CA 0.473 52.524 52.037 0.024 0.000 0.766 142 A CB -2.436 16.575 19.000 0.018 0.000 1.034 142 A HN 0.502 nan 8.150 nan 0.000 0.541 143 L N 0.479 121.725 121.223 0.039 0.000 2.345 143 L HA 0.586 4.926 4.340 0.000 0.000 0.274 143 L C 0.743 177.647 176.870 0.057 0.000 0.999 143 L CA 0.555 55.423 54.840 0.047 0.000 0.849 143 L CB 1.223 43.312 42.059 0.052 0.000 1.220 143 L HN 0.658 nan 8.230 nan 0.000 0.422 144 E N 0.352 120.584 120.200 0.055 0.000 3.980 144 E HA 0.225 4.575 4.350 0.000 0.000 0.275 144 E C -0.189 176.452 176.600 0.068 0.000 0.939 144 E CA -0.361 56.074 56.400 0.059 0.000 1.170 144 E CB 0.138 29.865 29.700 0.045 0.000 2.606 144 E HN 0.336 nan 8.360 nan 0.000 0.510 145 D N 1.408 121.839 120.400 0.052 0.000 2.411 145 D HA -0.101 4.539 4.640 0.000 0.000 0.226 145 D C 1.804 178.124 176.300 0.035 0.000 0.988 145 D CA 1.083 55.111 54.000 0.047 0.000 0.938 145 D CB -0.108 40.709 40.800 0.029 0.000 0.883 145 D HN 0.237 nan 8.370 nan 0.000 0.525 146 V N -2.279 117.660 119.914 0.042 0.000 3.186 146 V HA -0.064 4.056 4.120 0.000 0.000 0.270 146 V C 1.126 177.251 176.094 0.052 0.000 1.149 146 V CA 0.603 62.921 62.300 0.031 0.000 1.160 146 V CB -0.786 31.059 31.823 0.037 0.000 0.758 146 V HN 0.400 nan 8.190 nan 0.000 0.516 147 L N -2.131 119.157 121.223 0.108 0.000 6.134 147 L HA -0.146 4.194 4.340 0.000 0.000 0.053 147 L C 0.397 177.520 176.870 0.422 0.000 3.217 147 L CA 0.614 55.603 54.840 0.249 0.000 1.080 147 L CB -1.445 40.663 42.059 0.082 0.000 3.241 147 L HN 0.786 nan 8.230 nan 0.000 1.187 148 I N -0.205 120.668 120.570 0.506 0.000 9.048 148 I HA -0.193 3.977 4.170 0.000 0.000 0.126 148 I C -0.486 175.563 176.117 -0.114 0.000 1.834 148 I CA 1.293 62.723 61.300 0.217 0.000 2.085 148 I CB -0.574 37.490 38.000 0.107 0.000 3.888 148 I HN 0.487 nan 8.210 nan 0.000 0.184 149 I N 1.468 121.844 120.570 -0.322 0.000 2.730 149 I HA 0.916 5.086 4.170 0.000 0.000 0.298 149 I C 0.012 176.010 176.117 -0.198 0.000 1.089 149 I CA -0.619 60.414 61.300 -0.445 0.000 1.041 149 I CB 2.277 39.851 38.000 -0.711 0.000 1.235 149 I HN 0.781 nan 8.210 nan 0.000 0.423 150 T N 2.565 117.028 114.554 -0.152 0.000 2.934 150 T HA 0.644 4.994 4.350 0.000 0.000 0.283 150 T C 0.497 175.175 174.700 -0.036 0.000 1.005 150 T CA -0.394 61.688 62.100 -0.030 0.000 1.041 150 T CB 1.563 70.486 68.868 0.092 0.000 1.042 150 T HN 0.996 nan 8.240 nan 0.000 0.505 151 G N 0.333 109.140 108.800 0.011 0.000 4.716 151 G HA2 0.201 4.161 3.960 0.000 0.000 0.282 151 G HA3 0.201 4.161 3.960 0.000 0.000 0.282 151 G C 0.808 175.729 174.900 0.036 0.000 1.173 151 G CA -0.372 44.732 45.100 0.007 0.000 0.913 151 G HN 0.827 nan 8.290 nan 0.000 0.566 152 E N 0.718 120.962 120.200 0.073 0.000 2.085 152 E HA -0.129 4.221 4.350 0.000 0.000 0.194 152 E C 0.639 177.274 176.600 0.058 0.000 0.994 152 E CA 0.729 57.178 56.400 0.083 0.000 0.801 152 E CB -0.210 29.576 29.700 0.145 0.000 0.743 152 E HN 0.375 nan 8.360 nan 0.000 0.453 153 L N 1.509 122.764 121.223 0.053 0.000 3.243 153 L HA -0.130 4.210 4.340 0.000 0.000 0.628 153 L C -1.119 175.778 176.870 0.044 0.000 1.323 153 L CA 0.799 55.663 54.840 0.039 0.000 1.069 153 L CB -1.252 40.824 42.059 0.029 0.000 1.771 153 L HN 0.342 nan 8.230 nan 0.000 0.864 154 D N 0.682 121.116 120.400 0.055 0.000 2.301 154 D HA 0.109 4.749 4.640 0.000 0.000 0.203 154 D C -0.104 176.235 176.300 0.065 0.000 1.300 154 D CA -0.478 53.556 54.000 0.056 0.000 0.899 154 D CB 1.003 41.840 40.800 0.063 0.000 1.597 154 D HN 0.285 nan 8.370 nan 0.000 0.538 155 E N 2.433 122.661 120.200 0.047 0.000 2.860 155 E HA 0.045 4.395 4.350 0.000 0.000 0.318 155 E C 0.457 177.089 176.600 0.052 0.000 1.481 155 E CA 0.009 56.434 56.400 0.042 0.000 1.613 155 E CB -0.037 29.679 29.700 0.027 0.000 1.279 155 E HN 0.295 nan 8.360 nan 0.000 0.489 156 N N -0.209 118.537 118.700 0.078 0.000 2.379 156 N HA 0.059 4.800 4.740 0.000 0.000 0.284 156 N C 0.688 176.253 175.510 0.091 0.000 1.330 156 N CA -0.029 53.070 53.050 0.082 0.000 0.933 156 N CB 0.397 38.941 38.487 0.095 0.000 1.078 156 N HN 0.140 nan 8.380 nan 0.000 0.490 157 L N -1.483 119.804 121.223 0.106 0.000 2.591 157 L HA 0.397 4.737 4.340 0.000 0.000 0.228 157 L C 1.133 178.114 176.870 0.184 0.000 1.133 157 L CA 0.694 55.598 54.840 0.106 0.000 0.880 157 L CB -0.782 41.323 42.059 0.078 0.000 1.033 157 L HN 0.277 nan 8.230 nan 0.000 0.450 158 F N 0.660 120.612 119.950 0.004 0.000 2.816 158 F HA 0.190 4.717 4.527 0.000 0.000 0.302 158 F C 1.454 177.253 175.800 -0.003 0.000 1.178 158 F CA -0.107 57.893 58.000 -0.000 0.000 1.421 158 F CB -0.201 38.801 39.000 0.004 0.000 1.114 158 F HN 0.175 nan 8.300 nan 0.000 0.573 159 L N -0.169 121.045 121.223 -0.014 0.000 2.645 159 L HA 0.111 4.451 4.340 0.000 0.000 0.235 159 L C 2.142 178.955 176.870 -0.096 0.000 1.150 159 L CA 0.449 55.227 54.840 -0.104 0.000 0.911 159 L CB -0.451 41.585 42.059 -0.039 0.000 1.077 159 L HN 0.134 nan 8.230 nan 0.000 0.438 160 A N 0.128 122.915 122.820 -0.056 0.000 2.076 160 A HA -0.039 4.281 4.320 0.000 0.000 0.220 160 A C 1.493 179.046 177.584 -0.051 0.000 1.160 160 A CA 0.935 52.964 52.037 -0.014 0.000 0.653 160 A CB -0.565 18.480 19.000 0.074 0.000 0.801 160 A HN 0.427 nan 8.150 nan 0.000 0.455 161 A N 0.229 122.967 122.820 -0.137 0.000 2.500 161 A HA 0.453 4.773 4.320 0.000 0.000 0.285 161 A C 0.208 177.754 177.584 -0.063 0.000 1.183 161 A CA 0.106 52.078 52.037 -0.109 0.000 0.851 161 A CB -0.388 18.501 19.000 -0.185 0.000 1.091 161 A HN 0.318 nan 8.150 nan 0.000 0.521 162 R N 2.038 122.521 120.500 -0.027 0.000 2.473 162 R HA 0.508 4.848 4.340 0.000 0.000 0.303 162 R C -0.978 175.322 176.300 0.001 0.000 1.002 162 R CA -0.312 55.779 56.100 -0.016 0.000 0.884 162 R CB 1.438 31.730 30.300 -0.013 0.000 1.173 162 R HN 0.985 nan 8.270 nan 0.000 0.464 163 N N 0.223 118.927 118.700 0.006 0.000 3.046 163 N HA 0.119 4.859 4.740 0.000 0.000 0.243 163 N C 0.152 175.680 175.510 0.030 0.000 1.452 163 N CA -1.016 52.049 53.050 0.024 0.000 0.882 163 N CB 0.350 38.861 38.487 0.042 0.000 1.425 163 N HN 0.234 nan 8.380 nan 0.000 0.517 164 L N -1.158 120.092 121.223 0.046 0.000 2.051 164 L HA 0.076 4.416 4.340 0.000 0.000 0.214 164 L C 0.069 177.013 176.870 0.122 0.000 1.076 164 L CA 2.068 56.945 54.840 0.062 0.000 0.758 164 L CB -0.799 41.297 42.059 0.063 0.000 0.890 164 L HN 0.911 nan 8.230 nan 0.000 0.433 165 H N -2.002 117.081 119.070 0.022 0.000 5.715 165 H HA 0.184 4.740 4.556 0.000 0.000 0.835 165 H C -0.357 174.992 175.328 0.035 0.000 1.989 165 H CA -0.152 55.912 56.048 0.027 0.000 1.514 165 H CB -0.018 29.737 29.762 -0.011 0.000 4.190 165 H HN 0.241 nan 8.280 nan 0.000 0.607 166 K N 1.406 121.985 120.400 0.299 0.000 2.813 166 K HA 0.301 4.621 4.320 0.000 0.000 0.255 166 K C -0.625 176.167 176.600 0.320 0.000 2.037 166 K CA 0.093 56.517 56.287 0.228 0.000 1.111 166 K CB 0.752 33.329 32.500 0.129 0.000 2.355 166 K HN 0.027 nan 8.250 nan 0.000 0.363 167 V N 2.939 122.965 119.914 0.187 0.000 2.439 167 V HA 0.301 4.421 4.120 0.000 0.000 0.282 167 V C -0.762 175.345 176.094 0.022 0.000 1.039 167 V CA -0.516 61.846 62.300 0.103 0.000 0.913 167 V CB 1.338 33.168 31.823 0.011 0.000 0.983 167 V HN 0.321 nan 8.190 nan 0.000 0.460 168 D N 2.005 122.339 120.400 -0.111 0.000 2.457 168 D HA 0.522 5.162 4.640 0.000 0.000 0.240 168 D C 0.315 176.443 176.300 -0.287 0.000 1.041 168 D CA -0.297 53.591 54.000 -0.187 0.000 0.861 168 D CB 2.766 43.443 40.800 -0.205 0.000 1.394 168 D HN 0.252 nan 8.370 nan 0.000 0.473 169 V N 2.746 122.509 119.914 -0.252 0.000 2.597 169 V HA 0.142 4.262 4.120 0.000 0.000 0.220 169 V C 1.084 177.076 176.094 -0.171 0.000 1.134 169 V CA 0.248 62.393 62.300 -0.258 0.000 1.159 169 V CB -0.800 30.853 31.823 -0.283 0.000 0.788 169 V HN 0.783 nan 8.190 nan 0.000 0.502 170 R N 0.293 120.723 120.500 -0.117 0.000 3.932 170 R HA -0.198 4.142 4.340 0.000 0.000 0.318 170 R C -0.632 175.638 176.300 -0.050 0.000 1.219 170 R CA 0.904 56.962 56.100 -0.070 0.000 0.889 170 R CB -2.365 27.892 30.300 -0.072 0.000 1.309 170 R HN 0.650 nan 8.270 nan 0.000 0.537 171 D N 0.864 121.235 120.400 -0.048 0.000 2.422 171 D HA 0.320 4.960 4.640 0.000 0.000 0.283 171 D C 0.346 176.651 176.300 0.008 0.000 1.428 171 D CA 1.526 55.521 54.000 -0.008 0.000 1.117 171 D CB 0.279 41.101 40.800 0.037 0.000 1.120 171 D HN 0.511 nan 8.370 nan 0.000 0.543 172 A N 0.876 123.699 122.820 0.005 0.000 2.522 172 A HA 0.463 4.784 4.320 0.000 0.000 0.291 172 A C 1.330 178.925 177.584 0.019 0.000 1.039 172 A CA -0.299 51.748 52.037 0.015 0.000 0.643 172 A CB 0.136 19.145 19.000 0.016 0.000 1.310 172 A HN 0.273 nan 8.150 nan 0.000 0.436 173 T N -0.974 113.595 114.554 0.026 0.000 2.653 173 T HA -0.031 4.319 4.350 0.000 0.000 0.268 173 T C 1.334 176.062 174.700 0.046 0.000 1.035 173 T CA 1.709 63.829 62.100 0.034 0.000 1.154 173 T CB -1.010 67.880 68.868 0.037 0.000 0.862 173 T HN 2.103 nan 8.240 nan 0.000 0.441 174 G N 2.084 110.910 108.800 0.044 0.000 2.327 174 G HA2 0.429 4.390 3.960 0.000 0.000 0.278 174 G HA3 0.429 4.390 3.960 0.000 0.000 0.278 174 G C -0.666 174.264 174.900 0.050 0.000 1.145 174 G CA -0.255 44.879 45.100 0.056 0.000 1.097 174 G HN 0.735 nan 8.290 nan 0.000 0.430 175 I N 1.096 121.706 120.570 0.068 0.000 2.728 175 I HA 0.309 4.479 4.170 0.000 0.000 0.286 175 I C -2.035 174.103 176.117 0.035 0.000 1.623 175 I CA -1.096 60.222 61.300 0.030 0.000 1.048 175 I CB 2.153 40.152 38.000 -0.002 0.000 1.474 175 I HN 0.468 nan 8.210 nan 0.000 0.439 176 D N 7.663 128.031 120.400 -0.053 0.000 2.269 176 D HA 0.533 5.174 4.640 0.000 0.000 0.244 176 D C -2.286 173.910 176.300 -0.173 0.000 0.992 176 D CA -1.993 51.923 54.000 -0.139 0.000 0.894 176 D CB 3.293 43.782 40.800 -0.519 0.000 1.248 176 D HN 0.279 nan 8.370 nan 0.000 0.468 177 P HA -0.159 nan 4.420 nan 0.000 0.216 177 P C 1.670 178.929 177.300 -0.068 0.000 1.150 177 P CA 1.409 64.453 63.100 -0.093 0.000 0.843 177 P CB 0.067 31.709 31.700 -0.097 0.000 0.787 178 V N -2.067 117.756 119.914 -0.151 0.000 2.313 178 V HA -0.345 3.775 4.120 0.000 0.000 0.253 178 V C 1.940 178.048 176.094 0.023 0.000 1.070 178 V CA 2.732 64.982 62.300 -0.083 0.000 1.057 178 V CB -2.107 29.599 31.823 -0.195 0.000 0.653 178 V HN 0.137 nan 8.190 nan 0.000 0.450 179 S N 1.456 117.165 115.700 0.015 0.000 2.362 179 S HA 0.088 4.558 4.470 0.000 0.000 0.221 179 S C 1.949 176.693 174.600 0.241 0.000 1.032 179 S CA 1.494 59.804 58.200 0.182 0.000 0.973 179 S CB -0.675 62.577 63.200 0.087 0.000 0.849 179 S HN 0.575 nan 8.310 nan 0.000 0.465 180 L N 0.755 122.032 121.223 0.090 0.000 2.189 180 L HA 0.009 4.349 4.340 0.000 0.000 0.214 180 L C 2.258 179.214 176.870 0.143 0.000 1.097 180 L CA 1.178 56.069 54.840 0.084 0.000 0.764 180 L CB -0.432 41.642 42.059 0.025 0.000 0.900 180 L HN 0.294 nan 8.230 nan 0.000 0.436 181 I N -0.913 119.738 120.570 0.135 0.000 3.860 181 I HA 0.043 4.213 4.170 0.000 0.000 0.319 181 I C 2.200 178.381 176.117 0.106 0.000 1.279 181 I CA 0.159 61.529 61.300 0.118 0.000 1.220 181 I CB 0.239 38.301 38.000 0.104 0.000 1.027 181 I HN 0.102 nan 8.210 nan 0.000 0.428 182 A N 0.270 123.187 122.820 0.161 0.000 2.132 182 A HA 0.190 4.510 4.320 0.000 0.000 0.213 182 A C 0.409 177.847 177.584 -0.242 0.000 1.154 182 A CA 0.432 52.462 52.037 -0.011 0.000 0.753 182 A CB -0.190 18.819 19.000 0.015 0.000 0.826 182 A HN 0.294 nan 8.150 nan 0.000 0.469 183 F N -0.967 118.993 119.950 0.017 0.000 2.470 183 F HA 0.415 4.942 4.527 0.000 0.000 0.329 183 F C 0.923 176.724 175.800 0.002 0.000 1.072 183 F CA -1.147 56.859 58.000 0.010 0.000 0.989 183 F CB 0.997 40.011 39.000 0.024 0.000 1.193 183 F HN -0.010 nan 8.300 nan 0.000 0.481 184 D N 0.468 120.950 120.400 0.136 0.000 2.084 184 D HA -0.083 4.557 4.640 0.000 0.000 0.194 184 D C 0.040 176.392 176.300 0.086 0.000 0.990 184 D CA 1.831 55.876 54.000 0.075 0.000 0.826 184 D CB 0.129 40.956 40.800 0.046 0.000 0.971 184 D HN 0.350 nan 8.370 nan 0.000 0.453 185 K N -0.132 120.335 120.400 0.112 0.000 2.895 185 K HA 0.266 4.586 4.320 0.000 0.000 0.191 185 K C -1.339 175.303 176.600 0.070 0.000 1.117 185 K CA -0.306 56.027 56.287 0.076 0.000 0.988 185 K CB 2.384 34.915 32.500 0.052 0.000 1.181 185 K HN -0.190 nan 8.250 nan 0.000 0.598 186 V N 3.218 123.172 119.914 0.066 0.000 2.568 186 V HA -0.095 4.025 4.120 0.000 0.000 0.270 186 V C 0.770 176.866 176.094 0.003 0.000 0.963 186 V CA 0.102 62.407 62.300 0.010 0.000 1.161 186 V CB -0.754 31.071 31.823 0.003 0.000 0.969 186 V HN 0.432 nan 8.190 nan 0.000 0.464 187 V N 4.705 124.621 119.914 0.004 0.000 2.415 187 V HA 0.043 4.163 4.120 0.000 0.000 0.252 187 V C 1.367 177.469 176.094 0.012 0.000 1.043 187 V CA 0.184 62.495 62.300 0.019 0.000 1.149 187 V CB -0.567 31.281 31.823 0.041 0.000 1.143 187 V HN 0.782 nan 8.190 nan 0.000 0.478 188 M N 3.592 123.197 119.600 0.009 0.000 2.110 188 M HA -0.128 4.353 4.480 0.000 0.000 0.257 188 M C 1.703 178.013 176.300 0.016 0.000 1.071 188 M CA 2.576 57.880 55.300 0.006 0.000 1.096 188 M CB -0.688 31.915 32.600 0.005 0.000 1.300 188 M HN 1.100 nan 8.290 nan 0.000 0.411 189 T N -1.359 113.208 114.554 0.021 0.000 13.885 189 T HA -0.396 3.954 4.350 0.000 0.000 0.414 189 T C 1.012 175.725 174.700 0.023 0.000 1.445 189 T CA 1.884 64.001 62.100 0.028 0.000 2.305 189 T CB -1.703 67.194 68.868 0.048 0.000 2.728 189 T HN 1.290 nan 8.240 nan 0.000 0.311 190 A N 0.814 123.652 122.820 0.030 0.000 1.691 190 A HA -0.215 4.105 4.320 0.000 0.000 0.227 190 A C 0.497 178.089 177.584 0.013 0.000 0.423 190 A CA 2.537 54.589 52.037 0.025 0.000 1.102 190 A CB -2.357 16.655 19.000 0.021 0.000 1.455 190 A HN 2.203 nan 8.150 nan 0.000 0.714 191 D N -3.142 117.263 120.400 0.009 0.000 9.995 191 D HA 0.231 4.871 4.640 0.000 0.000 0.302 191 D C 0.937 177.237 176.300 -0.000 0.000 2.824 191 D CA 2.722 56.723 54.000 0.002 0.000 2.571 191 D CB -1.061 39.736 40.800 -0.004 0.000 1.084 191 D HN 2.409 nan 8.370 nan 0.000 0.817 192 A N 1.161 123.980 122.820 -0.001 0.000 3.925 192 A HA -0.386 3.934 4.320 0.000 0.000 0.247 192 A C 2.030 179.615 177.584 0.002 0.000 0.630 192 A CA 2.102 54.139 52.037 -0.001 0.000 1.174 192 A CB -1.619 17.378 19.000 -0.004 0.000 1.222 192 A HN 1.136 nan 8.150 nan 0.000 0.676 193 V N 0.215 120.131 119.914 0.004 0.000 2.469 193 V HA -0.122 3.998 4.120 0.000 0.000 0.251 193 V C 1.326 177.425 176.094 0.007 0.000 1.064 193 V CA 2.638 64.942 62.300 0.007 0.000 1.066 193 V CB -0.470 31.360 31.823 0.011 0.000 0.667 193 V HN 0.571 nan 8.190 nan 0.000 0.461 194 K N 1.572 121.975 120.400 0.005 0.000 2.083 194 K HA 0.173 4.493 4.320 0.000 0.000 0.246 194 K C 0.348 176.950 176.600 0.004 0.000 1.160 194 K CA 0.287 56.577 56.287 0.004 0.000 1.060 194 K CB -0.003 32.498 32.500 0.002 0.000 1.417 194 K HN 0.579 nan 8.250 nan 0.000 0.329 195 Q N -0.122 119.682 119.800 0.006 0.000 2.386 195 Q HA 0.302 4.642 4.340 0.000 0.000 0.172 195 Q C 1.022 177.027 176.000 0.010 0.000 1.009 195 Q CA -0.866 54.941 55.803 0.007 0.000 1.039 195 Q CB 0.574 29.317 28.738 0.009 0.000 1.544 195 Q HN 0.140 nan 8.270 nan 0.000 0.515 196 V N 0.635 120.557 119.914 0.013 0.000 2.231 196 V HA -0.192 3.928 4.120 0.000 0.000 0.170 196 V C 1.753 177.859 176.094 0.020 0.000 0.905 196 V CA 0.953 63.264 62.300 0.018 0.000 1.206 196 V CB -0.553 31.284 31.823 0.022 0.000 0.736 196 V HN 0.717 nan 8.190 nan 0.000 0.453 197 E N 0.175 120.389 120.200 0.023 0.000 2.339 197 E HA -0.193 4.157 4.350 0.000 0.000 0.201 197 E C 1.098 177.710 176.600 0.019 0.000 1.015 197 E CA 0.890 57.304 56.400 0.023 0.000 0.841 197 E CB -0.070 29.644 29.700 0.024 0.000 0.754 197 E HN 0.467 nan 8.360 nan 0.000 0.508 198 E N 0.064 120.275 120.200 0.017 0.000 2.723 198 E HA 0.039 4.389 4.350 0.000 0.000 0.219 198 E C 1.094 177.702 176.600 0.013 0.000 1.060 198 E CA -0.149 56.261 56.400 0.017 0.000 1.291 198 E CB -0.130 29.581 29.700 0.018 0.000 1.265 198 E HN 0.343 nan 8.360 nan 0.000 0.438 199 M N -1.033 118.573 119.600 0.009 0.000 2.800 199 M HA 0.036 4.516 4.480 0.000 0.000 0.235 199 M C -0.058 176.245 176.300 0.004 0.000 1.057 199 M CA 0.282 55.585 55.300 0.005 0.000 1.066 199 M CB -0.575 32.026 32.600 0.001 0.000 1.558 199 M HN -0.043 nan 8.290 nan 0.000 0.551 200 L N 2.350 123.579 121.223 0.009 0.000 2.578 200 L HA 0.112 4.452 4.340 0.000 0.000 0.279 200 L C 0.725 177.602 176.870 0.012 0.000 1.227 200 L CA 0.434 55.282 54.840 0.013 0.000 0.900 200 L CB 0.419 42.494 42.059 0.026 0.000 1.144 200 L HN 0.432 nan 8.230 nan 0.000 0.496 201 A N 0.000 122.825 122.820 0.008 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.041 52.037 0.007 0.000 0.836 201 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486