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 1ob1_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPAI MSAFLGERVT MTcTATSLSS SYLHWYQQKP GSSPKLWIYT DATA SEQUENCE TSNLASGVPS RFSGSGSGTS YSLTISSMEA EDAATYYcHQ FHHSPYTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.259 176.300 -0.068 0.000 2.045 1 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 1 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 2 I N 1.072 121.603 120.570 -0.066 0.000 2.441 2 I HA 0.238 4.399 4.170 -0.014 0.000 0.287 2 I C 0.036 176.146 176.117 -0.012 0.000 1.049 2 I CA -0.781 60.497 61.300 -0.037 0.000 1.381 2 I CB 1.641 39.623 38.000 -0.030 0.000 1.409 2 I HN 0.186 nan 8.210 nan 0.000 0.523 3 V N 7.422 127.335 119.914 -0.002 0.000 2.407 3 V HA 0.376 4.488 4.120 -0.014 0.000 0.291 3 V C 0.146 176.257 176.094 0.027 0.000 1.018 3 V CA -0.648 61.662 62.300 0.017 0.000 0.842 3 V CB 1.484 33.316 31.823 0.017 0.000 0.996 3 V HN 0.652 nan 8.190 nan 0.000 0.426 4 M N 3.521 123.146 119.600 0.040 0.000 2.336 4 M HA 0.737 5.208 4.480 -0.014 0.000 0.342 4 M C -0.327 176.015 176.300 0.070 0.000 1.128 4 M CA -0.283 55.045 55.300 0.047 0.000 1.016 4 M CB 1.670 34.286 32.600 0.027 0.000 1.665 4 M HN 0.564 nan 8.290 nan 0.000 0.445 5 T N 0.658 115.255 114.554 0.072 0.000 2.829 5 T HA 0.520 4.861 4.350 -0.014 0.000 0.280 5 T C -0.501 174.259 174.700 0.099 0.000 0.999 5 T CA -0.813 61.336 62.100 0.081 0.000 0.983 5 T CB 1.960 70.866 68.868 0.064 0.000 0.968 5 T HN 0.786 nan 8.240 nan 0.000 0.446 6 Q N 1.379 121.248 119.800 0.116 0.000 2.256 6 Q HA 0.551 4.882 4.340 -0.014 0.000 0.257 6 Q C -0.584 175.484 176.000 0.113 0.000 0.936 6 Q CA -0.686 55.202 55.803 0.142 0.000 0.903 6 Q CB 1.934 30.781 28.738 0.181 0.000 1.263 6 Q HN 0.657 nan 8.270 nan 0.000 0.440 7 T N 3.405 118.028 114.554 0.113 0.000 2.841 7 T HA 0.527 4.869 4.350 -0.014 0.000 0.283 7 T C -2.425 172.318 174.700 0.072 0.000 1.000 7 T CA -1.650 60.498 62.100 0.079 0.000 0.977 7 T CB 1.405 70.311 68.868 0.064 0.000 0.979 7 T HN 0.358 nan 8.240 nan 0.000 0.446 8 P HA 0.492 nan 4.420 nan 0.000 0.287 8 P C 0.315 177.642 177.300 0.046 0.000 1.296 8 P CA -0.577 62.547 63.100 0.040 0.000 0.811 8 P CB 0.593 32.306 31.700 0.021 0.000 1.211 9 A N -0.279 122.562 122.820 0.035 0.000 1.898 9 A HA 0.004 4.315 4.320 -0.014 0.000 0.216 9 A C 0.810 178.408 177.584 0.023 0.000 1.181 9 A CA 1.701 53.758 52.037 0.033 0.000 0.620 9 A CB -0.955 18.059 19.000 0.023 0.000 0.819 9 A HN 0.467 nan 8.150 nan 0.000 0.442 10 I N -1.872 118.706 120.570 0.013 0.000 2.689 10 I HA 0.599 4.760 4.170 -0.014 0.000 0.299 10 I C -0.229 175.896 176.117 0.013 0.000 1.059 10 I CA 0.001 61.308 61.300 0.011 0.000 1.055 10 I CB 2.000 39.996 38.000 -0.006 0.000 1.243 10 I HN 0.223 nan 8.210 nan 0.000 0.425 11 M N 3.261 122.874 119.600 0.023 0.000 2.520 11 M HA 0.602 5.073 4.480 -0.014 0.000 0.283 11 M C -1.437 174.875 176.300 0.020 0.000 1.237 11 M CA -0.453 54.856 55.300 0.014 0.000 0.885 11 M CB 2.568 35.173 32.600 0.009 0.000 1.727 11 M HN 0.707 nan 8.290 nan 0.000 0.468 12 S N 1.527 117.226 115.700 -0.002 0.000 2.541 12 S HA 0.997 5.458 4.470 -0.014 0.000 0.271 12 S C -1.476 173.073 174.600 -0.085 0.000 1.133 12 S CA -0.521 57.670 58.200 -0.015 0.000 0.876 12 S CB 2.389 65.607 63.200 0.030 0.000 1.105 12 S HN 1.054 nan 8.310 nan 0.000 0.470 13 A N 1.695 124.436 122.820 -0.131 0.000 2.604 13 A HA 0.720 5.031 4.320 -0.014 0.000 0.295 13 A C -1.350 176.121 177.584 -0.187 0.000 1.067 13 A CA -0.866 51.071 52.037 -0.166 0.000 0.683 13 A CB 0.650 19.613 19.000 -0.063 0.000 1.281 13 A HN 0.783 nan 8.150 nan 0.000 0.407 14 F N 1.384 121.337 119.950 0.006 0.000 2.443 14 F HA 0.338 4.861 4.527 -0.007 0.000 0.353 14 F C 0.841 176.631 175.800 -0.017 0.000 1.101 14 F CA -0.102 57.894 58.000 -0.008 0.000 1.226 14 F CB 0.771 39.769 39.000 -0.002 0.000 1.140 14 F HN 0.376 nan 8.300 nan 0.000 0.557 15 L N 3.846 125.174 121.223 0.175 0.000 2.601 15 L HA 0.093 4.424 4.340 -0.014 0.000 0.277 15 L C 1.178 178.094 176.870 0.077 0.000 1.219 15 L CA 0.832 55.724 54.840 0.086 0.000 0.915 15 L CB -0.554 41.541 42.059 0.059 0.000 1.160 15 L HN 1.081 nan 8.230 nan 0.000 0.494 16 G N 1.826 110.652 108.800 0.043 0.000 2.307 16 G HA2 -0.182 3.770 3.960 -0.014 0.000 0.210 16 G HA3 -0.182 3.770 3.960 -0.014 0.000 0.210 16 G C 0.277 175.189 174.900 0.020 0.000 1.005 16 G CA -0.432 44.682 45.100 0.025 0.000 0.634 16 G HN 0.576 nan 8.290 nan 0.000 0.496 17 E N 0.845 121.074 120.200 0.048 0.000 2.409 17 E HA 0.333 4.674 4.350 -0.014 0.000 0.257 17 E C 0.657 177.248 176.600 -0.015 0.000 1.150 17 E CA -0.394 56.027 56.400 0.036 0.000 0.942 17 E CB 0.682 30.430 29.700 0.080 0.000 0.979 17 E HN 0.434 nan 8.360 nan 0.000 0.447 18 R N 1.128 121.612 120.500 -0.026 0.000 2.357 18 R HA 0.292 4.623 4.340 -0.014 0.000 0.296 18 R C -1.237 175.019 176.300 -0.074 0.000 1.052 18 R CA -0.311 55.752 56.100 -0.062 0.000 0.988 18 R CB 0.686 30.956 30.300 -0.051 0.000 1.025 18 R HN 0.198 nan 8.270 nan 0.000 0.469 19 V N 3.107 122.949 119.914 -0.120 0.000 2.656 19 V HA 0.468 4.580 4.120 -0.014 0.000 0.307 19 V C -0.443 175.557 176.094 -0.156 0.000 1.051 19 V CA -0.613 61.609 62.300 -0.130 0.000 0.893 19 V CB 2.031 33.758 31.823 -0.160 0.000 0.999 19 V HN 0.964 nan 8.190 nan 0.000 0.426 20 T N 5.215 119.696 114.554 -0.122 0.000 2.993 20 T HA 0.769 5.111 4.350 -0.014 0.000 0.312 20 T C -1.082 173.567 174.700 -0.085 0.000 1.115 20 T CA -0.647 61.380 62.100 -0.120 0.000 1.027 20 T CB 1.516 70.336 68.868 -0.081 0.000 1.116 20 T HN 0.733 nan 8.240 nan 0.000 0.464 21 M N 2.652 122.198 119.600 -0.091 0.000 2.386 21 M HA 0.594 5.065 4.480 -0.014 0.000 0.293 21 M C -0.280 176.091 176.300 0.117 0.000 1.120 21 M CA -0.893 54.407 55.300 0.001 0.000 0.909 21 M CB 2.041 34.635 32.600 -0.010 0.000 1.661 21 M HN 0.650 nan 8.290 nan 0.000 0.452 22 T N -0.943 113.715 114.554 0.173 0.000 2.934 22 T HA 0.642 4.983 4.350 -0.014 0.000 0.283 22 T C -0.521 174.380 174.700 0.335 0.000 1.005 22 T CA -0.708 61.543 62.100 0.251 0.000 1.041 22 T CB 1.811 70.768 68.868 0.149 0.000 1.042 22 T HN 0.932 nan 8.240 nan 0.000 0.505 23 c N 3.839 122.648 118.600 0.347 0.000 2.660 23 c HA 0.695 5.256 4.570 -0.014 0.000 0.336 23 c C 0.184 174.398 174.090 0.206 0.000 1.058 23 c CA -0.084 56.376 56.329 0.219 0.000 1.368 23 c CB -0.692 41.839 42.510 0.035 0.000 1.884 23 c HN 1.257 nan 8.230 nan 0.000 0.454 24 T N 2.820 117.461 114.554 0.145 0.000 2.945 24 T HA 0.889 5.230 4.350 -0.014 0.000 0.286 24 T C -0.047 174.710 174.700 0.094 0.000 1.025 24 T CA -0.153 62.023 62.100 0.127 0.000 1.039 24 T CB 1.895 70.813 68.868 0.082 0.000 1.068 24 T HN 1.488 nan 8.240 nan 0.000 0.497 25 A N 0.912 123.784 122.820 0.086 0.000 2.435 25 A HA 0.711 5.022 4.320 -0.014 0.000 0.296 25 A C 1.012 178.612 177.584 0.026 0.000 1.147 25 A CA -0.463 51.603 52.037 0.048 0.000 0.775 25 A CB 0.920 19.942 19.000 0.037 0.000 1.340 25 A HN 1.124 nan 8.150 nan 0.000 0.427 26 T N -1.190 113.370 114.554 0.010 0.000 3.284 26 T HA 0.184 4.526 4.350 -0.014 0.000 0.252 26 T C 0.745 175.441 174.700 -0.005 0.000 1.144 26 T CA 0.706 62.807 62.100 0.002 0.000 1.021 26 T CB -0.634 68.232 68.868 -0.003 0.000 0.984 26 T HN 0.857 nan 8.240 nan 0.000 0.545 27 S N 1.053 116.729 115.700 -0.041 0.000 2.585 27 S HA 0.547 5.008 4.470 -0.014 0.000 0.277 27 S C -0.059 174.422 174.600 -0.198 0.000 1.241 27 S CA -0.992 57.178 58.200 -0.051 0.000 1.041 27 S CB 0.438 63.623 63.200 -0.025 0.000 0.987 27 S HN 0.454 nan 8.310 nan 0.000 0.512 28 L N 4.778 125.894 121.223 -0.179 0.000 2.589 28 L HA 0.272 4.603 4.340 -0.014 0.000 0.244 28 L C 1.405 178.164 176.870 -0.184 0.000 1.159 28 L CA -0.543 53.980 54.840 -0.528 0.000 1.074 28 L CB 0.185 42.072 42.059 -0.287 0.000 1.391 28 L HN 0.734 nan 8.230 nan 0.000 0.423 29 S N 0.340 116.004 115.700 -0.059 0.000 2.399 29 S HA -0.224 4.238 4.470 -0.014 0.000 0.235 29 S C 1.434 176.108 174.600 0.123 0.000 1.063 29 S CA 2.118 60.397 58.200 0.131 0.000 1.070 29 S CB -0.212 63.112 63.200 0.206 0.000 0.904 29 S HN 0.751 nan 8.310 nan 0.000 0.456 30 S N 0.904 116.708 115.700 0.175 0.000 3.266 30 S HA 0.364 4.825 4.470 -0.014 0.000 0.209 30 S C 0.443 175.049 174.600 0.010 0.000 1.409 30 S CA -0.391 57.761 58.200 -0.081 0.000 1.179 30 S CB 0.048 62.951 63.200 -0.496 0.000 1.218 30 S HN 0.145 nan 8.310 nan 0.000 0.514 31 S N 1.670 117.442 115.700 0.119 0.000 3.138 31 S HA -0.180 4.281 4.470 -0.014 0.000 0.352 31 S C -0.191 174.517 174.600 0.180 0.000 0.665 31 S CA 0.695 58.993 58.200 0.163 0.000 1.267 31 S CB -1.127 62.191 63.200 0.197 0.000 0.742 31 S HN 0.743 nan 8.310 nan 0.000 0.361 32 Y N 0.647 120.906 120.300 -0.068 0.000 2.724 32 Y HA 0.468 5.010 4.550 -0.014 0.000 0.354 32 Y C 0.160 175.731 175.900 -0.548 0.000 1.270 32 Y CA -1.210 56.762 58.100 -0.213 0.000 1.902 32 Y CB -0.559 37.878 38.460 -0.038 0.000 1.981 32 Y HN 0.281 nan 8.280 nan 0.000 0.428 33 L N 2.707 123.622 121.223 -0.513 0.000 2.343 33 L HA 0.526 4.858 4.340 -0.014 0.000 0.278 33 L C -0.951 175.601 176.870 -0.530 0.000 0.996 33 L CA -0.342 54.110 54.840 -0.647 0.000 0.831 33 L CB 0.791 42.363 42.059 -0.810 0.000 1.232 33 L HN 0.217 nan 8.230 nan 0.000 0.413 34 H N 2.616 121.585 119.070 -0.168 0.000 2.616 34 H HA 0.461 5.007 4.556 -0.016 0.000 0.353 34 H C -1.529 173.705 175.328 -0.156 0.000 1.170 34 H CA -0.555 55.451 56.048 -0.071 0.000 1.212 34 H CB 1.257 30.993 29.762 -0.044 0.000 1.653 34 H HN 0.577 nan 8.280 nan 0.000 0.537 35 W N 0.763 122.142 121.300 0.131 0.000 2.736 35 W HA 0.452 5.101 4.660 -0.020 0.000 0.335 35 W C -1.026 175.513 176.519 0.034 0.000 1.059 35 W CA -0.553 56.919 57.345 0.211 0.000 1.226 35 W CB 0.983 30.625 29.460 0.304 0.000 1.416 35 W HN 0.366 nan 8.180 nan 0.000 0.505 36 Y N 0.913 121.585 120.300 0.620 0.000 2.499 36 Y HA 0.378 4.915 4.550 -0.021 0.000 0.347 36 Y C -0.063 175.980 175.900 0.238 0.000 0.987 36 Y CA -1.396 56.963 58.100 0.433 0.000 1.044 36 Y CB 2.172 40.862 38.460 0.383 0.000 1.245 36 Y HN 0.315 nan 8.280 nan 0.000 0.461 37 Q N 2.900 122.735 119.800 0.058 0.000 2.293 37 Q HA 0.413 4.744 4.340 -0.014 0.000 0.261 37 Q C -1.420 174.415 176.000 -0.276 0.000 0.960 37 Q CA -0.759 54.727 55.803 -0.527 0.000 0.882 37 Q CB 1.892 29.833 28.738 -1.328 0.000 1.275 37 Q HN 0.836 nan 8.270 nan 0.000 0.445 38 Q N 2.801 122.439 119.800 -0.270 0.000 2.387 38 Q HA 0.539 4.870 4.340 -0.014 0.000 0.273 38 Q C -1.630 174.263 176.000 -0.179 0.000 1.089 38 Q CA -0.633 55.104 55.803 -0.110 0.000 0.824 38 Q CB 1.888 30.686 28.738 0.099 0.000 1.367 38 Q HN 0.529 nan 8.270 nan 0.000 0.443 39 K N 2.405 122.741 120.400 -0.107 0.000 2.527 39 K HA 0.425 4.736 4.320 -0.014 0.000 0.260 39 K C -2.730 173.842 176.600 -0.046 0.000 0.937 39 K CA -2.071 54.162 56.287 -0.091 0.000 0.826 39 K CB 2.057 34.498 32.500 -0.099 0.000 1.359 39 K HN 0.448 nan 8.250 nan 0.000 0.434 40 P HA -0.077 nan 4.420 nan 0.000 0.258 40 P C 0.434 177.723 177.300 -0.018 0.000 1.172 40 P CA 1.320 64.410 63.100 -0.017 0.000 0.762 40 P CB 0.187 31.881 31.700 -0.012 0.000 0.764 41 G N 1.826 110.617 108.800 -0.015 0.000 2.136 41 G HA2 -0.189 3.763 3.960 -0.014 0.000 0.242 41 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.242 41 G C 0.105 174.995 174.900 -0.017 0.000 0.989 41 G CA -0.036 45.055 45.100 -0.015 0.000 0.682 41 G HN 0.589 nan 8.290 nan 0.000 0.522 42 S N -0.599 115.089 115.700 -0.021 0.000 2.549 42 S HA 0.749 5.211 4.470 -0.014 0.000 0.280 42 S C 0.192 174.780 174.600 -0.021 0.000 1.109 42 S CA -0.208 57.981 58.200 -0.018 0.000 0.905 42 S CB 1.974 65.162 63.200 -0.019 0.000 1.081 42 S HN 0.583 nan 8.310 nan 0.000 0.477 43 S N 3.034 118.725 115.700 -0.015 0.000 2.579 43 S HA 0.300 4.762 4.470 -0.014 0.000 0.275 43 S C -2.260 172.340 174.600 -0.001 0.000 1.345 43 S CA -0.678 57.510 58.200 -0.020 0.000 1.031 43 S CB -0.308 62.884 63.200 -0.012 0.000 0.892 43 S HN 0.445 nan 8.310 nan 0.000 0.529 44 P HA 0.176 nan 4.420 nan 0.000 0.268 44 P C -0.695 176.695 177.300 0.149 0.000 1.208 44 P CA -0.049 63.087 63.100 0.061 0.000 0.777 44 P CB 0.386 32.082 31.700 -0.006 0.000 0.875 45 K N 1.494 122.025 120.400 0.219 0.000 2.345 45 K HA 0.358 4.670 4.320 -0.014 0.000 0.255 45 K C -0.678 176.193 176.600 0.451 0.000 0.934 45 K CA -1.141 55.319 56.287 0.289 0.000 0.801 45 K CB 1.419 34.064 32.500 0.243 0.000 1.137 45 K HN 0.285 nan 8.250 nan 0.000 0.424 46 L N 3.275 124.733 121.223 0.392 0.000 2.584 46 L HA -0.049 4.283 4.340 -0.014 0.000 0.272 46 L C 0.213 177.255 176.870 0.287 0.000 1.195 46 L CA 1.005 55.938 54.840 0.156 0.000 0.920 46 L CB -0.086 41.993 42.059 0.033 0.000 1.173 46 L HN 0.816 nan 8.230 nan 0.000 0.489 47 W N 5.408 126.676 121.300 -0.055 0.000 2.952 47 W HA 0.330 5.009 4.660 0.032 0.000 0.251 47 W C -0.037 176.502 176.519 0.033 0.000 1.144 47 W CA -0.263 57.075 57.345 -0.011 0.000 1.551 47 W CB 0.599 30.088 29.460 0.048 0.000 0.978 47 W HN 0.347 nan 8.180 nan 0.000 0.648 48 I N 0.984 121.726 120.570 0.287 0.000 2.607 48 I HA 0.186 4.348 4.170 -0.014 0.000 0.290 48 I C -1.315 174.992 176.117 0.317 0.000 1.129 48 I CA -1.140 60.297 61.300 0.228 0.000 1.042 48 I CB 2.205 40.376 38.000 0.285 0.000 1.242 48 I HN -0.181 nan 8.210 nan 0.000 0.421 49 Y N 1.846 122.208 120.300 0.103 0.000 2.499 49 Y HA 0.618 5.158 4.550 -0.017 0.000 0.347 49 Y C 0.289 176.337 175.900 0.246 0.000 0.987 49 Y CA -1.437 56.756 58.100 0.155 0.000 1.044 49 Y CB 1.427 39.778 38.460 -0.182 0.000 1.245 49 Y HN 0.585 nan 8.280 nan 0.000 0.461 50 T N 3.087 117.943 114.554 0.502 0.000 3.704 50 T HA -0.246 4.096 4.350 -0.014 0.000 0.388 50 T C 0.789 175.542 174.700 0.088 0.000 0.763 50 T CA 1.465 63.671 62.100 0.176 0.000 2.005 50 T CB -2.158 66.795 68.868 0.141 0.000 1.752 50 T HN 1.246 nan 8.240 nan 0.000 0.747 51 T N -1.082 113.550 114.554 0.130 0.000 12.209 51 T HA -0.339 4.003 4.350 -0.014 0.000 0.417 51 T C 1.390 176.210 174.700 0.201 0.000 1.458 51 T CA 2.832 65.068 62.100 0.225 0.000 2.409 51 T CB -1.690 67.325 68.868 0.244 0.000 2.842 51 T HN 1.460 nan 8.240 nan 0.000 0.841 52 S N 0.027 115.762 115.700 0.059 0.000 2.744 52 S HA 0.243 4.704 4.470 -0.014 0.000 0.265 52 S C -0.093 174.440 174.600 -0.113 0.000 1.065 52 S CA -0.523 57.680 58.200 0.004 0.000 1.191 52 S CB 0.392 63.600 63.200 0.015 0.000 1.150 52 S HN 0.546 nan 8.310 nan 0.000 0.646 53 N N 2.818 121.345 118.700 -0.289 0.000 2.458 53 N HA 0.322 5.053 4.740 -0.014 0.000 0.270 53 N C -0.665 174.617 175.510 -0.380 0.000 1.102 53 N CA -0.069 52.695 53.050 -0.477 0.000 0.967 53 N CB 1.153 39.021 38.487 -1.032 0.000 1.078 53 N HN 0.412 nan 8.380 nan 0.000 0.471 54 L N 1.796 122.904 121.223 -0.191 0.000 2.380 54 L HA 0.285 4.617 4.340 -0.014 0.000 0.273 54 L C 1.149 178.002 176.870 -0.028 0.000 1.138 54 L CA -0.569 54.189 54.840 -0.137 0.000 0.832 54 L CB 0.584 42.548 42.059 -0.159 0.000 1.124 54 L HN 0.459 nan 8.230 nan 0.000 0.454 55 A N 2.749 125.543 122.820 -0.044 0.000 2.346 55 A HA 0.349 4.660 4.320 -0.014 0.000 0.252 55 A C 0.521 178.029 177.584 -0.127 0.000 1.089 55 A CA -0.217 51.819 52.037 -0.001 0.000 0.797 55 A CB 0.516 19.489 19.000 -0.044 0.000 1.047 55 A HN 0.803 nan 8.150 nan 0.000 0.494 56 S N -0.043 115.603 115.700 -0.089 0.000 2.576 56 S HA 0.419 4.880 4.470 -0.014 0.000 0.272 56 S C 1.310 175.821 174.600 -0.148 0.000 1.352 56 S CA 0.603 58.745 58.200 -0.098 0.000 1.021 56 S CB 0.371 63.533 63.200 -0.064 0.000 0.887 56 S HN 2.620 nan 8.310 nan 0.000 0.542 57 G N 0.719 109.442 108.800 -0.128 0.000 2.220 57 G HA2 -0.251 3.700 3.960 -0.014 0.000 0.269 57 G HA3 -0.251 3.700 3.960 -0.014 0.000 0.269 57 G C 0.167 174.917 174.900 -0.251 0.000 0.977 57 G CA 0.293 45.315 45.100 -0.130 0.000 0.634 57 G HN 1.255 nan 8.290 nan 0.000 0.539 58 V N 3.934 123.583 119.914 -0.441 0.000 2.488 58 V HA 0.412 4.523 4.120 -0.014 0.000 0.277 58 V C -0.773 175.124 176.094 -0.327 0.000 1.046 58 V CA -1.097 60.768 62.300 -0.726 0.000 0.986 58 V CB 1.252 32.373 31.823 -1.169 0.000 0.989 58 V HN 0.314 nan 8.190 nan 0.000 0.475 59 P HA 0.118 nan 4.420 nan 0.000 0.272 59 P C 0.694 178.042 177.300 0.080 0.000 1.223 59 P CA -0.236 62.883 63.100 0.031 0.000 0.784 59 P CB 0.869 32.663 31.700 0.158 0.000 0.923 60 S N 1.765 117.492 115.700 0.045 0.000 2.547 60 S HA -0.146 4.315 4.470 -0.014 0.000 0.235 60 S C 1.544 176.173 174.600 0.050 0.000 0.980 60 S CA 0.241 58.462 58.200 0.034 0.000 0.941 60 S CB -0.753 62.450 63.200 0.006 0.000 0.763 60 S HN 0.640 nan 8.310 nan 0.000 0.532 61 R N -0.063 120.482 120.500 0.075 0.000 2.280 61 R HA 0.141 4.473 4.340 -0.014 0.000 0.207 61 R C -0.413 175.824 176.300 -0.105 0.000 1.043 61 R CA 0.289 56.376 56.100 -0.021 0.000 1.006 61 R CB -0.418 29.854 30.300 -0.047 0.000 0.885 61 R HN 0.384 nan 8.270 nan 0.000 0.467 62 F N 1.709 121.644 119.950 -0.025 0.000 2.394 62 F HA 0.301 4.806 4.527 -0.038 0.000 0.340 62 F C 0.584 176.335 175.800 -0.082 0.000 1.105 62 F CA -0.021 57.958 58.000 -0.035 0.000 1.124 62 F CB 1.733 40.731 39.000 -0.003 0.000 1.145 62 F HN 0.120 nan 8.300 nan 0.000 0.505 63 S N 1.756 117.487 115.700 0.053 0.000 2.638 63 S HA 0.948 5.409 4.470 -0.014 0.000 0.274 63 S C -0.837 173.737 174.600 -0.044 0.000 1.157 63 S CA -0.580 57.617 58.200 -0.005 0.000 0.826 63 S CB 1.880 65.061 63.200 -0.031 0.000 1.139 63 S HN 1.006 nan 8.310 nan 0.000 0.474 64 G N 0.147 108.931 108.800 -0.026 0.000 2.706 64 G HA2 0.725 4.676 3.960 -0.014 0.000 0.297 64 G HA3 0.725 4.676 3.960 -0.014 0.000 0.297 64 G C -1.014 173.932 174.900 0.076 0.000 1.403 64 G CA -0.258 44.841 45.100 -0.001 0.000 0.954 64 G HN 1.801 nan 8.290 nan 0.000 0.500 65 S N -0.656 115.129 115.700 0.141 0.000 2.543 65 S HA 0.933 5.395 4.470 -0.014 0.000 0.274 65 S C -0.373 174.334 174.600 0.178 0.000 1.149 65 S CA -0.094 58.185 58.200 0.132 0.000 0.866 65 S CB 1.735 64.966 63.200 0.053 0.000 1.111 65 S HN 2.448 nan 8.310 nan 0.000 0.457 66 G N 0.539 109.409 108.800 0.116 0.000 2.338 66 G HA2 0.600 4.552 3.960 -0.014 0.000 0.295 66 G HA3 0.600 4.552 3.960 -0.014 0.000 0.295 66 G C -1.350 173.374 174.900 -0.293 0.000 1.461 66 G CA -0.285 44.707 45.100 -0.181 0.000 0.817 66 G HN 1.245 nan 8.290 nan 0.000 0.556 67 S N -1.698 113.587 115.700 -0.692 0.000 2.705 67 S HA 0.812 5.274 4.470 -0.014 0.000 0.280 67 S C 1.242 175.597 174.600 -0.409 0.000 1.174 67 S CA 0.516 58.525 58.200 -0.318 0.000 0.823 67 S CB 1.043 64.153 63.200 -0.150 0.000 1.162 67 S HN 2.469 nan 8.310 nan 0.000 0.487 68 G N 2.024 110.774 108.800 -0.085 0.000 2.714 68 G HA2 -0.439 3.513 3.960 -0.014 0.000 0.368 68 G HA3 -0.439 3.513 3.960 -0.014 0.000 0.368 68 G C 1.072 175.985 174.900 0.020 0.000 1.034 68 G CA 2.516 47.600 45.100 -0.028 0.000 0.867 68 G HN 1.375 nan 8.290 nan 0.000 0.751 69 T N -1.888 112.631 114.554 -0.057 0.000 3.014 69 T HA 0.460 4.801 4.350 -0.014 0.000 0.250 69 T C 1.076 175.791 174.700 0.025 0.000 1.060 69 T CA 1.103 63.225 62.100 0.038 0.000 1.040 69 T CB 0.149 69.023 68.868 0.009 0.000 0.971 69 T HN 1.494 nan 8.240 nan 0.000 0.497 70 S N 0.706 116.258 115.700 -0.247 0.000 2.454 70 S HA 0.753 5.214 4.470 -0.014 0.000 0.306 70 S C -1.471 172.826 174.600 -0.505 0.000 1.100 70 S CA -0.812 57.275 58.200 -0.188 0.000 1.087 70 S CB 1.006 64.132 63.200 -0.122 0.000 1.019 70 S HN 0.320 nan 8.310 nan 0.000 0.480 71 Y N 0.530 120.903 120.300 0.122 0.000 2.609 71 Y HA 0.784 5.325 4.550 -0.016 0.000 0.342 71 Y C 0.108 176.216 175.900 0.347 0.000 1.058 71 Y CA -0.709 57.518 58.100 0.213 0.000 1.055 71 Y CB 2.359 40.948 38.460 0.215 0.000 1.292 71 Y HN 1.037 nan 8.280 nan 0.000 0.476 72 S N 0.832 116.862 115.700 0.550 0.000 2.543 72 S HA 0.655 5.116 4.470 -0.014 0.000 0.274 72 S C -2.014 172.566 174.600 -0.033 0.000 1.149 72 S CA -0.905 57.508 58.200 0.354 0.000 0.866 72 S CB 1.411 64.699 63.200 0.147 0.000 1.111 72 S HN 0.889 nan 8.310 nan 0.000 0.457 73 L N 1.424 122.330 121.223 -0.529 0.000 2.331 73 L HA 0.901 5.232 4.340 -0.014 0.000 0.275 73 L C -0.900 175.750 176.870 -0.367 0.000 1.022 73 L CA 0.047 54.462 54.840 -0.707 0.000 0.812 73 L CB 2.055 43.337 42.059 -1.295 0.000 1.257 73 L HN 0.921 nan 8.230 nan 0.000 0.435 74 T N 4.817 119.209 114.554 -0.270 0.000 2.909 74 T HA 0.585 4.926 4.350 -0.014 0.000 0.299 74 T C -0.813 173.698 174.700 -0.315 0.000 1.073 74 T CA -0.350 61.609 62.100 -0.234 0.000 0.999 74 T CB 1.493 70.271 68.868 -0.151 0.000 1.098 74 T HN 0.427 nan 8.240 nan 0.000 0.477 75 I N 1.997 122.358 120.570 -0.349 0.000 2.436 75 I HA 0.321 4.482 4.170 -0.014 0.000 0.289 75 I C 1.259 177.219 176.117 -0.261 0.000 1.010 75 I CA -0.667 60.359 61.300 -0.456 0.000 1.098 75 I CB 1.997 39.654 38.000 -0.573 0.000 1.266 75 I HN 0.573 nan 8.210 nan 0.000 0.434 76 S N 3.664 119.235 115.700 -0.215 0.000 2.398 76 S HA -0.128 4.333 4.470 -0.014 0.000 0.220 76 S C 0.784 175.321 174.600 -0.106 0.000 1.038 76 S CA 1.781 59.905 58.200 -0.127 0.000 1.080 76 S CB -0.024 63.120 63.200 -0.093 0.000 1.039 76 S HN 0.864 nan 8.310 nan 0.000 0.419 77 S N 0.115 115.755 115.700 -0.100 0.000 2.557 77 S HA 0.627 5.089 4.470 -0.014 0.000 0.291 77 S C -0.628 173.926 174.600 -0.076 0.000 1.116 77 S CA -0.892 57.268 58.200 -0.066 0.000 0.992 77 S CB 1.453 64.632 63.200 -0.034 0.000 1.028 77 S HN 0.422 nan 8.310 nan 0.000 0.484 78 M N 3.326 122.890 119.600 -0.060 0.000 2.200 78 M HA 0.379 4.851 4.480 -0.014 0.000 0.355 78 M C -0.801 175.501 176.300 0.003 0.000 1.283 78 M CA 0.322 55.592 55.300 -0.050 0.000 1.124 78 M CB 0.465 33.041 32.600 -0.040 0.000 1.625 78 M HN 0.664 nan 8.290 nan 0.000 0.463 79 E N 3.637 123.858 120.200 0.035 0.000 2.195 79 E HA 0.353 4.694 4.350 -0.014 0.000 0.271 79 E C 0.567 177.211 176.600 0.073 0.000 0.923 79 E CA -0.009 56.427 56.400 0.060 0.000 0.790 79 E CB 1.581 31.330 29.700 0.082 0.000 1.155 79 E HN 0.901 nan 8.360 nan 0.000 0.402 80 A N 3.227 126.078 122.820 0.051 0.000 1.969 80 A HA -0.340 3.972 4.320 -0.014 0.000 0.223 80 A C 1.639 179.257 177.584 0.058 0.000 1.218 80 A CA 2.424 54.484 52.037 0.039 0.000 0.667 80 A CB -0.575 18.437 19.000 0.019 0.000 0.826 80 A HN 0.621 nan 8.150 nan 0.000 0.472 81 E N 0.455 120.706 120.200 0.085 0.000 2.204 81 E HA -0.140 4.201 4.350 -0.014 0.000 0.195 81 E C 1.172 177.854 176.600 0.138 0.000 0.990 81 E CA 1.168 57.629 56.400 0.100 0.000 0.821 81 E CB -0.330 29.449 29.700 0.133 0.000 0.750 81 E HN 0.633 nan 8.360 nan 0.000 0.477 82 D N 0.772 121.294 120.400 0.204 0.000 2.350 82 D HA -0.021 4.611 4.640 -0.014 0.000 0.216 82 D C 0.217 176.664 176.300 0.245 0.000 0.968 82 D CA 0.771 54.966 54.000 0.325 0.000 0.894 82 D CB -0.300 40.701 40.800 0.335 0.000 0.909 82 D HN 0.186 nan 8.370 nan 0.000 0.520 83 A N 0.572 123.465 122.820 0.122 0.000 2.496 83 A HA 0.472 4.783 4.320 -0.014 0.000 0.278 83 A C 0.435 178.035 177.584 0.026 0.000 1.137 83 A CA 0.488 52.573 52.037 0.079 0.000 0.805 83 A CB -0.278 18.737 19.000 0.025 0.000 1.077 83 A HN 0.204 nan 8.150 nan 0.000 0.513 84 A N 2.299 125.144 122.820 0.042 0.000 2.467 84 A HA 0.786 5.097 4.320 -0.014 0.000 0.301 84 A C -0.271 177.223 177.584 -0.151 0.000 1.126 84 A CA -0.425 51.517 52.037 -0.159 0.000 0.632 84 A CB 0.405 19.131 19.000 -0.456 0.000 1.331 84 A HN 0.706 nan 8.150 nan 0.000 0.482 85 T N 0.921 115.292 114.554 -0.306 0.000 2.794 85 T HA 0.628 4.969 4.350 -0.014 0.000 0.280 85 T C -1.626 172.778 174.700 -0.492 0.000 0.987 85 T CA 0.342 62.279 62.100 -0.271 0.000 0.993 85 T CB 0.211 68.912 68.868 -0.278 0.000 0.939 85 T HN 0.332 nan 8.240 nan 0.000 0.449 86 Y N 2.218 122.377 120.300 -0.235 0.000 2.341 86 Y HA 0.514 5.046 4.550 -0.030 0.000 0.338 86 Y C -0.558 175.323 175.900 -0.032 0.000 0.965 86 Y CA -1.062 57.014 58.100 -0.040 0.000 1.108 86 Y CB 0.991 39.520 38.460 0.115 0.000 1.180 86 Y HN 0.572 nan 8.280 nan 0.000 0.458 87 Y N 1.872 122.447 120.300 0.459 0.000 2.409 87 Y HA 0.534 5.083 4.550 -0.001 0.000 0.339 87 Y C 0.217 176.382 175.900 0.441 0.000 1.033 87 Y CA -1.434 56.919 58.100 0.421 0.000 1.094 87 Y CB 1.251 39.939 38.460 0.379 0.000 1.210 87 Y HN 0.703 nan 8.280 nan 0.000 0.456 88 c N 1.669 120.434 118.600 0.275 0.000 2.358 88 c HA 0.612 5.173 4.570 -0.014 0.000 0.342 88 c C -0.422 173.693 174.090 0.041 0.000 1.234 88 c CA -0.643 55.533 56.329 -0.254 0.000 1.969 88 c CB 0.341 42.232 42.510 -1.032 0.000 2.346 88 c HN 1.008 nan 8.230 nan 0.000 0.525 89 H N 3.228 122.213 119.070 -0.142 0.000 2.906 89 H HA 0.271 4.818 4.556 -0.014 0.000 0.324 89 H C -0.769 174.436 175.328 -0.204 0.000 0.973 89 H CA -0.070 55.821 56.048 -0.261 0.000 1.321 89 H CB 1.331 30.899 29.762 -0.323 0.000 1.535 89 H HN 0.927 nan 8.280 nan 0.000 0.518 90 Q N 5.800 125.366 119.800 -0.390 0.000 2.293 90 Q HA -0.008 4.323 4.340 -0.014 0.000 0.263 90 Q C -1.397 174.380 176.000 -0.371 0.000 1.002 90 Q CA -0.104 55.493 55.803 -0.344 0.000 0.910 90 Q CB 0.362 28.992 28.738 -0.179 0.000 1.185 90 Q HN 0.656 nan 8.270 nan 0.000 0.401 91 F N 5.050 124.766 119.950 -0.390 0.000 2.942 91 F HA 0.167 4.684 4.527 -0.016 0.000 0.324 91 F C 1.004 176.797 175.800 -0.013 0.000 1.265 91 F CA -0.287 57.517 58.000 -0.328 0.000 1.255 91 F CB 0.241 39.059 39.000 -0.302 0.000 1.048 91 F HN 0.801 nan 8.300 nan 0.000 0.512 92 H N -0.685 118.429 119.070 0.073 0.000 2.439 92 H HA 0.115 4.663 4.556 -0.015 0.000 0.299 92 H C -0.252 175.199 175.328 0.205 0.000 1.033 92 H CA 0.853 56.956 56.048 0.093 0.000 1.348 92 H CB 0.573 30.354 29.762 0.032 0.000 1.449 92 H HN 0.161 nan 8.280 nan 0.000 0.544 93 H N -0.082 119.144 119.070 0.260 0.000 3.129 93 H HA 0.221 4.769 4.556 -0.015 0.000 0.342 93 H C -0.960 174.292 175.328 -0.127 0.000 1.092 93 H CA -0.605 55.522 56.048 0.132 0.000 1.310 93 H CB 1.666 31.479 29.762 0.085 0.000 1.932 93 H HN 0.042 nan 8.280 nan 0.000 0.507 94 S N 5.357 121.033 115.700 -0.039 0.000 2.558 94 S HA 0.129 4.590 4.470 -0.014 0.000 0.288 94 S C -2.107 172.306 174.600 -0.312 0.000 1.318 94 S CA -0.590 57.215 58.200 -0.659 0.000 1.056 94 S CB 0.304 63.217 63.200 -0.478 0.000 0.853 94 S HN 0.439 nan 8.310 nan 0.000 0.505 95 P HA 0.175 nan 4.420 nan 0.000 0.279 95 P C -1.313 175.746 177.300 -0.403 0.000 1.239 95 P CA -0.436 62.406 63.100 -0.430 0.000 0.789 95 P CB 0.273 31.861 31.700 -0.188 0.000 0.933 96 Y N 0.914 121.147 120.300 -0.111 0.000 2.573 96 Y HA 0.145 4.686 4.550 -0.015 0.000 0.346 96 Y C 1.618 177.558 175.900 0.067 0.000 1.198 96 Y CA -0.415 57.570 58.100 -0.191 0.000 1.627 96 Y CB -1.305 36.815 38.460 -0.567 0.000 1.457 96 Y HN 0.262 nan 8.280 nan 0.000 0.483 97 T N -1.165 113.458 114.554 0.115 0.000 2.868 97 T HA 0.480 4.821 4.350 -0.014 0.000 0.292 97 T C -0.091 174.741 174.700 0.219 0.000 1.028 97 T CA -0.517 61.691 62.100 0.180 0.000 1.059 97 T CB 0.943 69.869 68.868 0.096 0.000 0.991 97 T HN 0.218 nan 8.240 nan 0.000 0.531 98 F N -0.212 119.841 119.950 0.171 0.000 2.452 98 F HA 0.708 5.225 4.527 -0.016 0.000 0.353 98 F C 1.191 177.064 175.800 0.122 0.000 1.089 98 F CA -0.497 57.596 58.000 0.155 0.000 1.080 98 F CB 1.015 40.001 39.000 -0.024 0.000 1.399 98 F HN 0.946 nan 8.300 nan 0.000 0.492 99 G N -0.939 108.100 108.800 0.397 0.000 2.511 99 G HA2 0.436 4.388 3.960 -0.014 0.000 0.318 99 G HA3 0.436 4.388 3.960 -0.014 0.000 0.318 99 G C 0.733 175.831 174.900 0.330 0.000 1.210 99 G CA -0.345 44.921 45.100 0.278 0.000 0.969 99 G HN 0.877 nan 8.290 nan 0.000 0.484 100 G N -0.493 108.442 108.800 0.225 0.000 2.550 100 G HA2 0.332 4.283 3.960 -0.014 0.000 0.222 100 G HA3 0.332 4.283 3.960 -0.014 0.000 0.222 100 G C 1.188 176.231 174.900 0.239 0.000 1.113 100 G CA 1.261 46.482 45.100 0.202 0.000 0.748 100 G HN 2.201 nan 8.290 nan 0.000 0.585 101 G N -2.717 106.215 108.800 0.220 0.000 2.705 101 G HA2 0.162 4.114 3.960 -0.014 0.000 0.686 101 G HA3 0.162 4.114 3.960 -0.014 0.000 0.686 101 G C -0.502 174.386 174.900 -0.021 0.000 1.285 101 G CA -0.202 44.862 45.100 -0.060 0.000 0.800 101 G HN 0.742 nan 8.290 nan 0.000 0.611 102 T N 2.606 117.146 114.554 -0.024 0.000 2.847 102 T HA 0.455 4.797 4.350 -0.014 0.000 0.291 102 T C 0.251 174.985 174.700 0.057 0.000 0.998 102 T CA -0.630 61.506 62.100 0.061 0.000 0.967 102 T CB 1.103 70.052 68.868 0.135 0.000 0.954 102 T HN 0.564 nan 8.240 nan 0.000 0.441 103 K N 3.594 124.010 120.400 0.027 0.000 2.292 103 K HA 0.320 4.632 4.320 -0.014 0.000 0.290 103 K C -0.463 176.180 176.600 0.071 0.000 1.083 103 K CA -0.349 55.958 56.287 0.033 0.000 0.918 103 K CB 0.731 33.242 32.500 0.017 0.000 1.089 103 K HN 0.463 nan 8.250 nan 0.000 0.473 104 L N 4.154 125.449 121.223 0.120 0.000 2.265 104 L HA 0.145 4.476 4.340 -0.014 0.000 0.288 104 L C 0.362 177.279 176.870 0.079 0.000 1.058 104 L CA 0.196 55.100 54.840 0.106 0.000 0.809 104 L CB 0.584 42.743 42.059 0.166 0.000 1.179 104 L HN 0.752 nan 8.230 nan 0.000 0.429 105 E N 3.785 124.021 120.200 0.060 0.000 4.266 105 E HA 0.362 4.703 4.350 -0.014 0.000 0.262 105 E C -0.937 175.672 176.600 0.014 0.000 0.941 105 E CA -0.850 55.585 56.400 0.058 0.000 1.317 105 E CB 1.052 30.833 29.700 0.135 0.000 2.138 105 E HN 0.288 nan 8.360 nan 0.000 0.463 106 K N 0.755 121.010 120.400 -0.242 0.000 2.553 106 K HA 0.283 4.594 4.320 -0.014 0.000 0.250 106 K C -1.639 174.731 176.600 -0.383 0.000 0.953 106 K CA -0.581 55.468 56.287 -0.397 0.000 0.800 106 K CB 1.855 33.829 32.500 -0.877 0.000 1.243 106 K HN 0.262 nan 8.250 nan 0.000 0.435 107 R N 3.189 123.421 120.500 -0.447 0.000 2.535 107 R HA 0.429 4.760 4.340 -0.014 0.000 0.274 107 R C -1.349 174.908 176.300 -0.072 0.000 1.090 107 R CA -0.229 55.742 56.100 -0.216 0.000 0.930 107 R CB 1.658 31.711 30.300 -0.411 0.000 1.223 107 R HN 0.706 nan 8.270 nan 0.000 0.441 108 A N 3.571 126.506 122.820 0.191 0.000 2.624 108 A HA -0.025 4.287 4.320 -0.014 0.000 0.231 108 A C -0.108 177.664 177.584 0.314 0.000 1.034 108 A CA 0.666 52.855 52.037 0.253 0.000 0.754 108 A CB -0.171 18.924 19.000 0.158 0.000 0.953 108 A HN 0.777 nan 8.150 nan 0.000 0.509 109 D N 0.082 120.695 120.400 0.356 0.000 2.341 109 D HA 0.426 5.058 4.640 -0.014 0.000 0.233 109 D C 0.460 176.940 176.300 0.301 0.000 1.270 109 D CA 1.769 55.983 54.000 0.357 0.000 0.883 109 D CB 0.386 41.311 40.800 0.208 0.000 1.207 109 D HN 1.047 nan 8.370 nan 0.000 0.471 110 A N -0.821 122.204 122.820 0.343 0.000 2.586 110 A HA 0.696 5.007 4.320 -0.014 0.000 0.290 110 A C -1.616 176.170 177.584 0.337 0.000 1.086 110 A CA -0.274 51.934 52.037 0.284 0.000 0.665 110 A CB 1.116 20.267 19.000 0.251 0.000 1.279 110 A HN 0.577 nan 8.150 nan 0.000 0.423 111 A N 1.076 124.040 122.820 0.240 0.000 2.317 111 A HA 0.863 5.174 4.320 -0.014 0.000 0.327 111 A C -2.680 174.994 177.584 0.150 0.000 1.178 111 A CA -1.734 50.430 52.037 0.211 0.000 0.817 111 A CB 0.234 19.325 19.000 0.152 0.000 1.189 111 A HN 0.509 nan 8.150 nan 0.000 0.489 112 P HA 0.292 nan 4.420 nan 0.000 0.274 112 P C -0.316 177.019 177.300 0.058 0.000 1.264 112 P CA 0.136 63.264 63.100 0.047 0.000 0.795 112 P CB 0.430 31.994 31.700 -0.226 0.000 1.064 113 T N -0.433 114.163 114.554 0.070 0.000 3.133 113 T HA 0.277 4.619 4.350 -0.014 0.000 0.368 113 T C -0.375 174.372 174.700 0.078 0.000 1.190 113 T CA -0.457 61.687 62.100 0.072 0.000 1.282 113 T CB -0.077 68.842 68.868 0.086 0.000 1.042 113 T HN 0.002 nan 8.240 nan 0.000 0.536 114 V N 2.345 122.288 119.914 0.049 0.000 2.740 114 V HA 0.446 4.557 4.120 -0.014 0.000 0.303 114 V C 0.527 176.698 176.094 0.129 0.000 1.054 114 V CA -0.056 62.277 62.300 0.055 0.000 1.106 114 V CB 1.202 33.023 31.823 -0.003 0.000 0.957 114 V HN 0.849 nan 8.190 nan 0.000 0.486 115 S N 4.284 120.096 115.700 0.187 0.000 2.737 115 S HA 0.463 4.925 4.470 -0.014 0.000 0.269 115 S C -0.630 174.207 174.600 0.395 0.000 1.150 115 S CA -0.361 58.046 58.200 0.344 0.000 1.077 115 S CB 1.213 64.708 63.200 0.492 0.000 1.075 115 S HN 0.657 nan 8.310 nan 0.000 0.476 116 I N 3.276 124.048 120.570 0.337 0.000 2.396 116 I HA 0.586 4.747 4.170 -0.014 0.000 0.292 116 I C -1.597 174.771 176.117 0.418 0.000 0.999 116 I CA -0.391 61.077 61.300 0.281 0.000 1.310 116 I CB 0.385 38.420 38.000 0.058 0.000 1.404 116 I HN 0.489 nan 8.210 nan 0.000 0.496 117 F N 7.844 127.780 119.950 -0.023 0.000 2.771 117 F HA 0.457 4.977 4.527 -0.012 0.000 0.365 117 F C -2.266 173.545 175.800 0.019 0.000 1.169 117 F CA -2.387 55.624 58.000 0.019 0.000 1.093 117 F CB 0.703 39.668 39.000 -0.058 0.000 1.363 117 F HN 0.297 nan 8.300 nan 0.000 0.496 118 P HA 0.118 nan 4.420 nan 0.000 0.269 118 P C -2.389 174.918 177.300 0.011 0.000 1.217 118 P CA -0.821 62.373 63.100 0.157 0.000 0.783 118 P CB 0.010 31.872 31.700 0.269 0.000 0.898 119 P HA -0.069 nan 4.420 nan 0.000 0.266 119 P C 0.264 177.524 177.300 -0.066 0.000 1.180 119 P CA 0.599 63.616 63.100 -0.139 0.000 0.765 119 P CB 0.101 31.632 31.700 -0.282 0.000 0.806 120 S N 0.656 116.334 115.700 -0.036 0.000 2.632 120 S HA 0.213 4.674 4.470 -0.014 0.000 0.267 120 S C 1.355 175.939 174.600 -0.027 0.000 1.193 120 S CA -0.108 58.085 58.200 -0.012 0.000 1.003 120 S CB 0.055 63.261 63.200 0.011 0.000 1.073 120 S HN 0.348 nan 8.310 nan 0.000 0.553 121 S N 0.818 116.509 115.700 -0.015 0.000 2.345 121 S HA -0.080 4.382 4.470 -0.014 0.000 0.220 121 S C 1.893 176.482 174.600 -0.018 0.000 1.031 121 S CA 0.892 59.083 58.200 -0.016 0.000 0.996 121 S CB -0.721 62.474 63.200 -0.010 0.000 0.882 121 S HN 0.701 nan 8.310 nan 0.000 0.445 122 E N 1.021 121.214 120.200 -0.012 0.000 2.114 122 E HA -0.230 4.111 4.350 -0.014 0.000 0.199 122 E C 2.197 178.784 176.600 -0.022 0.000 1.008 122 E CA 1.471 57.864 56.400 -0.012 0.000 0.810 122 E CB -0.312 29.386 29.700 -0.005 0.000 0.739 122 E HN 0.439 nan 8.360 nan 0.000 0.456 123 Q N 0.466 120.247 119.800 -0.032 0.000 1.969 123 Q HA 0.000 4.332 4.340 -0.014 0.000 0.198 123 Q C 2.150 178.113 176.000 -0.060 0.000 0.978 123 Q CA 1.090 56.863 55.803 -0.050 0.000 0.830 123 Q CB -0.544 28.152 28.738 -0.069 0.000 0.896 123 Q HN 0.260 nan 8.270 nan 0.000 0.431 124 L N 0.742 121.920 121.223 -0.074 0.000 2.757 124 L HA -0.137 4.194 4.340 -0.014 0.000 0.243 124 L C 1.085 177.933 176.870 -0.037 0.000 1.182 124 L CA 0.989 55.787 54.840 -0.070 0.000 0.851 124 L CB -0.272 41.747 42.059 -0.067 0.000 0.989 124 L HN 0.319 nan 8.230 nan 0.000 0.457 125 T N -2.768 111.767 114.554 -0.031 0.000 3.014 125 T HA 0.021 4.363 4.350 -0.014 0.000 0.250 125 T C 1.903 176.591 174.700 -0.019 0.000 1.060 125 T CA 0.493 62.581 62.100 -0.020 0.000 1.040 125 T CB 0.457 69.315 68.868 -0.016 0.000 0.971 125 T HN 0.240 nan 8.240 nan 0.000 0.497 126 S N 0.161 115.846 115.700 -0.024 0.000 2.458 126 S HA 0.336 4.798 4.470 -0.014 0.000 0.223 126 S C 1.823 176.410 174.600 -0.021 0.000 1.019 126 S CA 0.767 58.955 58.200 -0.021 0.000 0.937 126 S CB 0.309 63.495 63.200 -0.023 0.000 0.788 126 S HN 0.650 nan 8.310 nan 0.000 0.511 127 G N 0.217 109.000 108.800 -0.027 0.000 2.672 127 G HA2 0.061 4.012 3.960 -0.014 0.000 0.197 127 G HA3 0.061 4.012 3.960 -0.014 0.000 0.197 127 G C 0.138 175.018 174.900 -0.034 0.000 0.995 127 G CA -0.320 44.766 45.100 -0.023 0.000 0.754 127 G HN 0.762 nan 8.290 nan 0.000 0.505 128 G N -0.475 108.293 108.800 -0.054 0.000 2.568 128 G HA2 0.853 4.805 3.960 -0.014 0.000 0.313 128 G HA3 0.853 4.805 3.960 -0.014 0.000 0.313 128 G C -0.550 174.264 174.900 -0.144 0.000 1.227 128 G CA 0.057 45.110 45.100 -0.079 0.000 0.979 128 G HN 1.476 nan 8.290 nan 0.000 0.486 129 A N 0.252 122.949 122.820 -0.205 0.000 2.385 129 A HA 0.699 5.010 4.320 -0.014 0.000 0.290 129 A C -0.374 177.005 177.584 -0.342 0.000 1.094 129 A CA -0.512 51.290 52.037 -0.392 0.000 0.729 129 A CB 1.302 19.873 19.000 -0.715 0.000 1.194 129 A HN 0.764 nan 8.150 nan 0.000 0.442 130 S N 1.521 117.045 115.700 -0.294 0.000 2.498 130 S HA 0.443 4.904 4.470 -0.014 0.000 0.324 130 S C -0.288 174.171 174.600 -0.236 0.000 1.071 130 S CA -0.500 57.565 58.200 -0.225 0.000 1.113 130 S CB 1.264 64.381 63.200 -0.138 0.000 0.976 130 S HN 0.574 nan 8.310 nan 0.000 0.462 131 V N 4.560 124.299 119.914 -0.293 0.000 2.368 131 V HA 0.278 4.389 4.120 -0.014 0.000 0.266 131 V C 0.021 176.004 176.094 -0.185 0.000 1.045 131 V CA -0.436 61.693 62.300 -0.285 0.000 0.899 131 V CB 0.899 32.426 31.823 -0.493 0.000 1.006 131 V HN 0.671 nan 8.190 nan 0.000 0.470 132 V N 4.677 124.539 119.914 -0.088 0.000 2.472 132 V HA 0.421 4.533 4.120 -0.014 0.000 0.290 132 V C -0.021 175.984 176.094 -0.149 0.000 1.037 132 V CA -0.469 61.739 62.300 -0.153 0.000 0.908 132 V CB 1.713 33.324 31.823 -0.355 0.000 0.985 132 V HN 0.954 nan 8.190 nan 0.000 0.454 133 c N 6.366 124.876 118.600 -0.151 0.000 2.364 133 c HA 0.721 5.282 4.570 -0.014 0.000 0.324 133 c C -0.952 172.976 174.090 -0.270 0.000 1.234 133 c CA -0.642 55.598 56.329 -0.149 0.000 1.417 133 c CB 0.064 42.545 42.510 -0.048 0.000 2.101 133 c HN 0.674 nan 8.230 nan 0.000 0.466 134 F N 6.161 126.078 119.950 -0.055 0.000 2.411 134 F HA 0.621 5.141 4.527 -0.012 0.000 0.352 134 F C -0.067 175.688 175.800 -0.074 0.000 1.123 134 F CA -0.981 56.964 58.000 -0.092 0.000 1.044 134 F CB 1.317 40.247 39.000 -0.118 0.000 1.135 134 F HN 0.306 nan 8.300 nan 0.000 0.461 135 L N 5.526 126.818 121.223 0.115 0.000 2.301 135 L HA 0.418 4.749 4.340 -0.014 0.000 0.278 135 L C -0.482 176.523 176.870 0.225 0.000 1.022 135 L CA -0.221 54.642 54.840 0.038 0.000 0.854 135 L CB 0.354 42.289 42.059 -0.206 0.000 1.226 135 L HN 0.419 nan 8.230 nan 0.000 0.429 136 N N 2.492 121.313 118.700 0.201 0.000 2.319 136 N HA 0.383 5.115 4.740 -0.014 0.000 0.305 136 N C -0.386 175.247 175.510 0.206 0.000 1.103 136 N CA -0.858 52.303 53.050 0.186 0.000 0.815 136 N CB 1.487 40.004 38.487 0.050 0.000 1.288 136 N HN 0.375 nan 8.380 nan 0.000 0.493 137 N N -0.346 118.418 118.700 0.108 0.000 2.746 137 N HA -0.193 4.538 4.740 -0.014 0.000 0.250 137 N C -1.498 174.107 175.510 0.158 0.000 1.055 137 N CA 0.557 53.642 53.050 0.057 0.000 0.699 137 N CB -1.733 36.784 38.487 0.050 0.000 0.919 137 N HN 0.512 nan 8.380 nan 0.000 0.548 138 F N -2.100 117.909 119.950 0.098 0.000 2.482 138 F HA 0.679 5.206 4.527 0.001 0.000 0.331 138 F C 0.187 176.185 175.800 0.330 0.000 1.115 138 F CA -1.453 56.608 58.000 0.101 0.000 0.955 138 F CB 0.975 39.855 39.000 -0.200 0.000 1.136 138 F HN 0.075 nan 8.300 nan 0.000 0.452 139 Y N 3.072 123.574 120.300 0.337 0.000 2.408 139 Y HA 0.530 5.070 4.550 -0.017 0.000 0.324 139 Y C -2.144 174.035 175.900 0.465 0.000 1.302 139 Y CA -2.040 56.254 58.100 0.323 0.000 1.384 139 Y CB 1.362 39.948 38.460 0.212 0.000 1.367 139 Y HN 0.520 nan 8.280 nan 0.000 0.525 140 P HA -0.265 nan 4.420 nan 0.000 0.198 140 P C -0.476 176.836 177.300 0.020 0.000 0.991 140 P CA 1.297 64.124 63.100 -0.456 0.000 0.813 140 P CB 0.086 31.636 31.700 -0.250 0.000 0.744 141 K N 2.601 122.855 120.400 -0.244 0.000 2.228 141 K HA -0.185 4.126 4.320 -0.014 0.000 0.205 141 K C 0.214 176.854 176.600 0.067 0.000 1.045 141 K CA 1.224 57.267 56.287 -0.406 0.000 0.931 141 K CB -0.390 31.605 32.500 -0.840 0.000 0.727 141 K HN 0.381 nan 8.250 nan 0.000 0.458 142 D N 1.532 121.953 120.400 0.035 0.000 2.455 142 D HA 0.223 4.854 4.640 -0.014 0.000 0.241 142 D C 0.181 176.617 176.300 0.227 0.000 1.138 142 D CA 0.470 54.515 54.000 0.076 0.000 0.877 142 D CB 1.135 41.932 40.800 -0.004 0.000 1.187 142 D HN 0.300 nan 8.370 nan 0.000 0.451 143 I N 0.873 121.545 120.570 0.170 0.000 2.836 143 I HA 0.155 4.317 4.170 -0.014 0.000 0.298 143 I C -1.995 174.165 176.117 0.071 0.000 1.600 143 I CA -0.657 60.705 61.300 0.104 0.000 0.972 143 I CB 2.343 40.266 38.000 -0.128 0.000 1.385 143 I HN 0.123 nan 8.210 nan 0.000 0.520 144 N N 3.560 122.256 118.700 -0.006 0.000 2.352 144 N HA 0.587 5.319 4.740 -0.014 0.000 0.291 144 N C -1.646 173.801 175.510 -0.104 0.000 1.040 144 N CA -0.250 52.789 53.050 -0.018 0.000 0.864 144 N CB 2.699 41.179 38.487 -0.012 0.000 1.440 144 N HN 0.434 nan 8.380 nan 0.000 0.483 145 V N 0.848 120.678 119.914 -0.140 0.000 2.407 145 V HA 0.689 4.801 4.120 -0.014 0.000 0.291 145 V C -0.551 175.366 176.094 -0.295 0.000 1.018 145 V CA -0.587 61.547 62.300 -0.277 0.000 0.842 145 V CB 1.070 32.653 31.823 -0.399 0.000 0.996 145 V HN 0.336 nan 8.190 nan 0.000 0.426 146 K N 4.790 125.025 120.400 -0.274 0.000 2.118 146 K HA 0.654 4.965 4.320 -0.014 0.000 0.254 146 K C -1.147 175.299 176.600 -0.257 0.000 0.961 146 K CA -0.096 56.079 56.287 -0.187 0.000 0.876 146 K CB 1.623 34.078 32.500 -0.075 0.000 1.077 146 K HN 0.849 nan 8.250 nan 0.000 0.440 147 W N 1.329 122.615 121.300 -0.023 0.000 2.570 147 W HA 0.456 5.108 4.660 -0.013 0.000 0.337 147 W C -0.202 176.298 176.519 -0.031 0.000 1.067 147 W CA -0.647 56.685 57.345 -0.023 0.000 1.229 147 W CB 1.502 30.958 29.460 -0.006 0.000 1.355 147 W HN 0.040 nan 8.180 nan 0.000 0.555 148 K N 4.319 124.915 120.400 0.327 0.000 2.668 148 K HA 0.357 4.668 4.320 -0.014 0.000 0.246 148 K C -1.096 175.522 176.600 0.030 0.000 0.976 148 K CA -0.593 55.766 56.287 0.120 0.000 0.902 148 K CB 1.498 34.038 32.500 0.066 0.000 1.172 148 K HN 0.404 nan 8.250 nan 0.000 0.452 149 I N 4.289 124.804 120.570 -0.092 0.000 2.313 149 I HA -0.029 4.133 4.170 -0.014 0.000 0.286 149 I C 0.626 176.577 176.117 -0.277 0.000 1.091 149 I CA -0.209 60.899 61.300 -0.320 0.000 1.216 149 I CB 0.576 38.331 38.000 -0.408 0.000 1.434 149 I HN 0.739 nan 8.210 nan 0.000 0.487 150 D N 3.655 123.935 120.400 -0.200 0.000 3.234 150 D HA -0.277 4.354 4.640 -0.014 0.000 0.184 150 D C 1.005 177.229 176.300 -0.126 0.000 1.298 150 D CA 1.713 55.636 54.000 -0.129 0.000 0.858 150 D CB -1.110 39.618 40.800 -0.121 0.000 0.876 150 D HN 0.670 nan 8.370 nan 0.000 0.388 151 G N -1.232 107.469 108.800 -0.166 0.000 3.690 151 G HA2 0.397 4.349 3.960 -0.014 0.000 0.283 151 G HA3 0.397 4.349 3.960 -0.014 0.000 0.283 151 G C 0.797 175.641 174.900 -0.094 0.000 1.057 151 G CA 0.741 45.750 45.100 -0.152 0.000 0.821 151 G HN 1.200 nan 8.290 nan 0.000 0.526 152 S N -1.396 114.265 115.700 -0.064 0.000 2.580 152 S HA -0.293 4.169 4.470 -0.014 0.000 0.251 152 S C 0.117 174.716 174.600 -0.001 0.000 1.281 152 S CA 2.081 60.265 58.200 -0.027 0.000 1.558 152 S CB -1.450 61.735 63.200 -0.025 0.000 1.996 152 S HN 1.044 nan 8.310 nan 0.000 0.656 153 E N -0.888 119.312 120.200 -0.000 0.000 2.649 153 E HA 0.541 4.882 4.350 -0.014 0.000 0.308 153 E C -1.552 175.075 176.600 0.045 0.000 1.017 153 E CA -0.644 55.780 56.400 0.041 0.000 0.848 153 E CB 0.951 30.667 29.700 0.027 0.000 1.240 153 E HN 0.270 nan 8.360 nan 0.000 0.421 154 R N 3.326 123.892 120.500 0.109 0.000 2.443 154 R HA 0.281 4.612 4.340 -0.014 0.000 0.287 154 R C -0.818 175.555 176.300 0.122 0.000 1.425 154 R CA -0.185 55.969 56.100 0.091 0.000 1.300 154 R CB 0.542 30.879 30.300 0.061 0.000 1.129 154 R HN 0.499 nan 8.270 nan 0.000 0.577 155 Q N 1.844 121.694 119.800 0.083 0.000 2.500 155 Q HA 0.219 4.551 4.340 -0.014 0.000 0.215 155 Q C -0.191 175.849 176.000 0.068 0.000 1.062 155 Q CA -0.275 55.577 55.803 0.082 0.000 0.996 155 Q CB 0.572 29.343 28.738 0.056 0.000 1.239 155 Q HN 0.717 nan 8.270 nan 0.000 0.578 156 N N -0.850 117.889 118.700 0.065 0.000 2.537 156 N HA -0.238 4.493 4.740 -0.014 0.000 0.286 156 N C 0.001 175.537 175.510 0.043 0.000 1.245 156 N CA 0.711 53.791 53.050 0.050 0.000 0.704 156 N CB -1.525 36.985 38.487 0.037 0.000 0.910 156 N HN 1.002 nan 8.380 nan 0.000 0.542 157 G N -1.358 107.470 108.800 0.047 0.000 3.272 157 G HA2 0.013 3.965 3.960 -0.014 0.000 0.219 157 G HA3 0.013 3.965 3.960 -0.014 0.000 0.219 157 G C -0.180 174.737 174.900 0.028 0.000 0.952 157 G CA 0.062 45.175 45.100 0.023 0.000 0.833 157 G HN 0.567 nan 8.290 nan 0.000 0.608 158 V N 2.318 122.286 119.914 0.090 0.000 2.785 158 V HA 0.730 4.842 4.120 -0.014 0.000 0.300 158 V C 0.151 176.323 176.094 0.129 0.000 1.062 158 V CA -0.601 61.797 62.300 0.164 0.000 1.029 158 V CB 1.998 33.995 31.823 0.289 0.000 1.024 158 V HN 0.258 nan 8.190 nan 0.000 0.477 159 L N 3.966 125.271 121.223 0.137 0.000 2.446 159 L HA 0.594 4.925 4.340 -0.014 0.000 0.268 159 L C -1.133 175.788 176.870 0.085 0.000 0.975 159 L CA -0.166 54.734 54.840 0.099 0.000 0.848 159 L CB 1.632 43.730 42.059 0.066 0.000 1.225 159 L HN 0.678 nan 8.230 nan 0.000 0.410 160 N N 2.189 120.943 118.700 0.089 0.000 2.370 160 N HA 0.631 5.362 4.740 -0.014 0.000 0.303 160 N C -1.053 174.491 175.510 0.057 0.000 1.103 160 N CA -0.258 52.788 53.050 -0.007 0.000 0.848 160 N CB 2.326 40.818 38.487 0.008 0.000 1.235 160 N HN 0.544 nan 8.380 nan 0.000 0.496 161 S N 0.395 116.009 115.700 -0.144 0.000 2.537 161 S HA 0.613 5.075 4.470 -0.014 0.000 0.270 161 S C -1.628 172.949 174.600 -0.038 0.000 1.142 161 S CA -0.728 57.533 58.200 0.101 0.000 0.870 161 S CB 0.814 64.072 63.200 0.096 0.000 1.112 161 S HN 0.462 nan 8.310 nan 0.000 0.466 162 W N 1.324 122.676 121.300 0.087 0.000 3.075 162 W HA 0.576 5.224 4.660 -0.020 0.000 0.334 162 W C -0.272 176.300 176.519 0.087 0.000 1.288 162 W CA -0.758 56.650 57.345 0.104 0.000 1.095 162 W CB 1.473 30.990 29.460 0.096 0.000 1.564 162 W HN 0.776 nan 8.180 nan 0.000 0.629 163 T N -1.440 113.333 114.554 0.365 0.000 2.900 163 T HA 0.348 4.689 4.350 -0.014 0.000 0.295 163 T C -0.877 173.979 174.700 0.259 0.000 1.044 163 T CA -0.798 61.432 62.100 0.216 0.000 0.995 163 T CB 2.111 71.041 68.868 0.103 0.000 1.072 163 T HN 0.118 nan 8.240 nan 0.000 0.473 164 D N 1.019 121.515 120.400 0.159 0.000 2.361 164 D HA 0.195 4.826 4.640 -0.014 0.000 0.239 164 D C 0.403 176.721 176.300 0.031 0.000 1.200 164 D CA -0.375 53.712 54.000 0.146 0.000 0.915 164 D CB 0.349 41.191 40.800 0.070 0.000 1.170 164 D HN 0.628 nan 8.370 nan 0.000 0.444 165 Q N 0.654 120.404 119.800 -0.082 0.000 2.310 165 Q HA -0.092 4.239 4.340 -0.014 0.000 0.315 165 Q C -0.423 175.412 176.000 -0.276 0.000 1.081 165 Q CA 0.247 55.774 55.803 -0.461 0.000 0.981 165 Q CB 0.510 29.009 28.738 -0.398 0.000 1.184 165 Q HN 0.362 nan 8.270 nan 0.000 0.389 166 D N 0.849 121.059 120.400 -0.316 0.000 2.389 166 D HA 0.005 4.636 4.640 -0.014 0.000 0.247 166 D C 0.186 176.393 176.300 -0.156 0.000 1.128 166 D CA 0.154 54.039 54.000 -0.190 0.000 0.884 166 D CB 1.086 41.780 40.800 -0.177 0.000 1.194 166 D HN 0.556 nan 8.370 nan 0.000 0.441 167 S N 2.876 118.514 115.700 -0.105 0.000 2.547 167 S HA -0.082 4.380 4.470 -0.014 0.000 0.235 167 S C 1.243 175.799 174.600 -0.073 0.000 0.980 167 S CA 0.816 58.969 58.200 -0.079 0.000 0.941 167 S CB 0.373 63.540 63.200 -0.055 0.000 0.763 167 S HN 0.499 nan 8.310 nan 0.000 0.532 168 K N 0.823 121.173 120.400 -0.083 0.000 2.353 168 K HA 0.066 4.378 4.320 -0.014 0.000 0.206 168 K C 0.719 177.273 176.600 -0.077 0.000 1.191 168 K CA 0.867 57.113 56.287 -0.067 0.000 0.897 168 K CB 0.079 32.547 32.500 -0.053 0.000 1.283 168 K HN 0.293 nan 8.250 nan 0.000 0.477 169 D N -0.230 120.112 120.400 -0.097 0.000 2.398 169 D HA 0.088 4.719 4.640 -0.014 0.000 0.210 169 D C -0.237 175.969 176.300 -0.156 0.000 1.094 169 D CA -0.064 53.877 54.000 -0.099 0.000 0.839 169 D CB 0.636 41.391 40.800 -0.075 0.000 0.963 169 D HN -0.120 nan 8.370 nan 0.000 0.506 170 S N -0.460 115.118 115.700 -0.202 0.000 3.581 170 S HA -0.171 4.290 4.470 -0.014 0.000 0.354 170 S C 0.456 174.810 174.600 -0.411 0.000 1.059 170 S CA 1.038 59.055 58.200 -0.305 0.000 1.060 170 S CB -2.258 60.774 63.200 -0.279 0.000 0.908 170 S HN 0.842 nan 8.310 nan 0.000 0.475 171 T N -1.755 112.589 114.554 -0.351 0.000 2.937 171 T HA 0.805 5.146 4.350 -0.014 0.000 0.283 171 T C -0.228 174.162 174.700 -0.516 0.000 1.012 171 T CA -0.713 61.205 62.100 -0.304 0.000 0.997 171 T CB 1.175 69.964 68.868 -0.132 0.000 1.136 171 T HN 0.155 nan 8.240 nan 0.000 0.551 172 Y N -0.818 119.271 120.300 -0.352 0.000 2.650 172 Y HA 0.722 5.261 4.550 -0.018 0.000 0.331 172 Y C 0.469 176.016 175.900 -0.588 0.000 1.082 172 Y CA -0.874 56.951 58.100 -0.459 0.000 1.171 172 Y CB 2.401 40.542 38.460 -0.531 0.000 1.326 172 Y HN 0.783 nan 8.280 nan 0.000 0.513 173 S N 1.241 116.884 115.700 -0.095 0.000 2.535 173 S HA 0.651 5.112 4.470 -0.014 0.000 0.272 173 S C -1.291 173.396 174.600 0.145 0.000 1.149 173 S CA -0.949 57.303 58.200 0.087 0.000 0.888 173 S CB 1.325 64.531 63.200 0.009 0.000 1.110 173 S HN 0.596 nan 8.310 nan 0.000 0.463 174 M N 0.545 120.222 119.600 0.129 0.000 2.572 174 M HA 0.841 5.312 4.480 -0.014 0.000 0.299 174 M C -0.757 175.460 176.300 -0.139 0.000 1.205 174 M CA -0.581 54.560 55.300 -0.265 0.000 0.876 174 M CB 2.188 34.252 32.600 -0.893 0.000 1.728 174 M HN 0.414 nan 8.290 nan 0.000 0.458 175 S N 1.029 116.628 115.700 -0.168 0.000 2.473 175 S HA 0.692 5.153 4.470 -0.014 0.000 0.307 175 S C -1.218 173.316 174.600 -0.111 0.000 1.094 175 S CA -0.470 57.749 58.200 0.031 0.000 1.070 175 S CB 1.566 64.875 63.200 0.182 0.000 1.019 175 S HN 0.787 nan 8.310 nan 0.000 0.480 176 S N 2.746 118.399 115.700 -0.079 0.000 2.500 176 S HA 0.757 5.218 4.470 -0.014 0.000 0.301 176 S C -1.214 173.480 174.600 0.156 0.000 1.092 176 S CA -0.389 57.811 58.200 0.000 0.000 1.030 176 S CB 1.333 64.472 63.200 -0.101 0.000 1.031 176 S HN 0.757 nan 8.310 nan 0.000 0.483 177 T N 4.724 119.400 114.554 0.204 0.000 2.985 177 T HA 0.324 4.665 4.350 -0.014 0.000 0.315 177 T C -1.145 173.581 174.700 0.043 0.000 1.001 177 T CA -0.406 61.757 62.100 0.103 0.000 1.016 177 T CB 0.870 69.748 68.868 0.016 0.000 0.993 177 T HN 0.480 nan 8.240 nan 0.000 0.454 178 L N 3.869 124.969 121.223 -0.205 0.000 2.265 178 L HA 0.660 4.991 4.340 -0.014 0.000 0.288 178 L C -0.343 176.357 176.870 -0.283 0.000 1.058 178 L CA 0.522 55.107 54.840 -0.426 0.000 0.809 178 L CB 0.767 42.147 42.059 -1.133 0.000 1.179 178 L HN 0.568 nan 8.230 nan 0.000 0.429 179 T N 6.837 121.293 114.554 -0.163 0.000 2.890 179 T HA 0.681 5.022 4.350 -0.014 0.000 0.295 179 T C -0.472 174.177 174.700 -0.084 0.000 0.993 179 T CA -0.341 61.681 62.100 -0.129 0.000 0.979 179 T CB 0.797 69.613 68.868 -0.087 0.000 0.967 179 T HN 0.502 nan 8.240 nan 0.000 0.441 180 L N 1.026 122.197 121.223 -0.087 0.000 2.230 180 L HA 0.796 5.127 4.340 -0.014 0.000 0.255 180 L C 0.848 177.703 176.870 -0.026 0.000 1.039 180 L CA -1.512 53.316 54.840 -0.020 0.000 0.846 180 L CB 0.777 42.873 42.059 0.062 0.000 1.419 180 L HN 0.560 nan 8.230 nan 0.000 0.435 181 T N -2.983 111.582 114.554 0.019 0.000 2.813 181 T HA 0.168 4.509 4.350 -0.014 0.000 0.297 181 T C 0.649 175.373 174.700 0.040 0.000 1.036 181 T CA -0.185 61.926 62.100 0.018 0.000 1.044 181 T CB 1.293 70.179 68.868 0.030 0.000 0.993 181 T HN 0.797 nan 8.240 nan 0.000 0.535 182 K N 0.367 120.783 120.400 0.027 0.000 2.029 182 K HA -0.090 4.221 4.320 -0.014 0.000 0.205 182 K C 1.548 178.207 176.600 0.098 0.000 1.042 182 K CA 1.187 57.514 56.287 0.066 0.000 0.949 182 K CB -0.399 32.117 32.500 0.025 0.000 0.740 182 K HN 0.652 nan 8.250 nan 0.000 0.442 183 D N 1.190 121.616 120.400 0.045 0.000 2.203 183 D HA -0.216 4.415 4.640 -0.014 0.000 0.199 183 D C 1.670 177.970 176.300 -0.001 0.000 0.997 183 D CA 1.107 55.118 54.000 0.019 0.000 0.863 183 D CB -0.074 40.730 40.800 0.007 0.000 0.928 183 D HN 0.480 nan 8.370 nan 0.000 0.458 184 E N -0.626 119.585 120.200 0.018 0.000 2.002 184 E HA -0.187 4.155 4.350 -0.014 0.000 0.196 184 E C 1.817 178.388 176.600 -0.048 0.000 0.974 184 E CA 0.085 56.467 56.400 -0.030 0.000 0.853 184 E CB -0.328 29.402 29.700 0.049 0.000 0.808 184 E HN 0.100 nan 8.360 nan 0.000 0.492 185 Y N 1.660 121.944 120.300 -0.027 0.000 1.971 185 Y HA -0.373 4.168 4.550 -0.014 0.000 0.181 185 Y C 0.899 176.826 175.900 0.046 0.000 1.167 185 Y CA 2.604 60.745 58.100 0.069 0.000 0.869 185 Y CB -0.874 37.593 38.460 0.012 0.000 0.693 185 Y HN 0.262 nan 8.280 nan 0.000 0.587 186 E N 1.022 121.117 120.200 -0.176 0.000 3.259 186 E HA -0.041 4.300 4.350 -0.014 0.000 0.307 186 E C 1.292 177.773 176.600 -0.197 0.000 1.375 186 E CA 0.475 56.717 56.400 -0.264 0.000 1.472 186 E CB -0.128 29.533 29.700 -0.065 0.000 1.174 186 E HN 0.431 nan 8.360 nan 0.000 0.473 187 R N -0.533 119.810 120.500 -0.263 0.000 3.353 187 R HA 0.038 4.369 4.340 -0.014 0.000 0.123 187 R C 0.077 176.253 176.300 -0.206 0.000 0.773 187 R CA -0.264 55.681 56.100 -0.258 0.000 1.642 187 R CB 0.448 30.525 30.300 -0.371 0.000 1.666 187 R HN 0.226 nan 8.270 nan 0.000 0.485 188 H N 0.833 119.857 119.070 -0.076 0.000 2.615 188 H HA 0.098 4.645 4.556 -0.015 0.000 0.363 188 H C 0.350 175.585 175.328 -0.156 0.000 1.148 188 H CA 0.133 56.099 56.048 -0.136 0.000 1.401 188 H CB 1.104 30.741 29.762 -0.208 0.000 1.461 188 H HN 0.186 nan 8.280 nan 0.000 0.588 189 N N 0.573 119.254 118.700 -0.032 0.000 2.227 189 N HA -0.062 4.669 4.740 -0.014 0.000 0.203 189 N C -0.219 175.282 175.510 -0.015 0.000 1.037 189 N CA 0.280 53.317 53.050 -0.022 0.000 1.005 189 N CB -0.042 38.438 38.487 -0.011 0.000 1.214 189 N HN 0.434 nan 8.380 nan 0.000 0.527 190 S N -0.293 115.387 115.700 -0.033 0.000 2.564 190 S HA 0.191 4.652 4.470 -0.014 0.000 0.278 190 S C -0.919 173.604 174.600 -0.129 0.000 1.333 190 S CA 0.024 58.255 58.200 0.053 0.000 1.048 190 S CB 0.071 63.296 63.200 0.042 0.000 0.900 190 S HN 0.294 nan 8.310 nan 0.000 0.505 191 Y N 1.053 121.408 120.300 0.091 0.000 2.447 191 Y HA 0.303 4.845 4.550 -0.015 0.000 0.325 191 Y C 0.472 176.317 175.900 -0.091 0.000 0.976 191 Y CA -0.575 57.492 58.100 -0.054 0.000 1.280 191 Y CB 1.244 39.582 38.460 -0.204 0.000 1.104 191 Y HN 0.464 nan 8.280 nan 0.000 0.486 192 T N 2.893 117.536 114.554 0.149 0.000 2.758 192 T HA 0.203 4.545 4.350 -0.014 0.000 0.285 192 T C -0.720 174.130 174.700 0.251 0.000 0.981 192 T CA -0.419 61.766 62.100 0.141 0.000 0.965 192 T CB 0.595 69.507 68.868 0.073 0.000 0.927 192 T HN 0.694 nan 8.240 nan 0.000 0.448 193 c N 5.218 123.894 118.600 0.126 0.000 2.265 193 c HA 0.472 5.033 4.570 -0.014 0.000 0.332 193 c C 0.374 174.337 174.090 -0.212 0.000 1.248 193 c CA -0.416 55.796 56.329 -0.194 0.000 1.727 193 c CB -1.095 41.269 42.510 -0.244 0.000 2.348 193 c HN 0.871 nan 8.230 nan 0.000 0.519 194 E N 2.552 122.583 120.200 -0.280 0.000 2.243 194 E HA 0.755 5.097 4.350 -0.014 0.000 0.260 194 E C -0.776 175.682 176.600 -0.238 0.000 0.985 194 E CA -0.589 55.698 56.400 -0.189 0.000 0.858 194 E CB 1.974 31.601 29.700 -0.122 0.000 1.210 194 E HN 0.811 nan 8.360 nan 0.000 0.411 195 A N 1.299 124.020 122.820 -0.165 0.000 2.541 195 A HA 0.275 4.587 4.320 -0.014 0.000 0.285 195 A C -0.875 176.652 177.584 -0.097 0.000 1.058 195 A CA -0.664 51.268 52.037 -0.174 0.000 0.886 195 A CB 1.048 19.916 19.000 -0.221 0.000 1.411 195 A HN 0.383 nan 8.150 nan 0.000 0.403 196 T N 2.885 117.396 114.554 -0.072 0.000 2.737 196 T HA 0.459 4.801 4.350 -0.014 0.000 0.296 196 T C -0.404 174.319 174.700 0.039 0.000 0.922 196 T CA 0.731 62.819 62.100 -0.020 0.000 1.079 196 T CB -0.202 68.651 68.868 -0.025 0.000 0.892 196 T HN 0.663 nan 8.240 nan 0.000 0.514 197 H N 1.410 120.434 119.070 -0.077 0.000 2.690 197 H HA 0.375 4.921 4.556 -0.017 0.000 0.368 197 H C 0.939 176.251 175.328 -0.026 0.000 1.150 197 H CA -1.075 54.935 56.048 -0.064 0.000 1.174 197 H CB 1.526 31.241 29.762 -0.079 0.000 1.684 197 H HN 0.463 nan 8.280 nan 0.000 0.538 198 K N 0.898 120.910 120.400 -0.647 0.000 2.144 198 K HA -0.213 4.098 4.320 -0.014 0.000 0.209 198 K C 1.309 177.734 176.600 -0.292 0.000 1.047 198 K CA 2.463 58.481 56.287 -0.448 0.000 0.927 198 K CB -0.103 32.102 32.500 -0.493 0.000 0.716 198 K HN 0.812 nan 8.250 nan 0.000 0.454 199 T N -2.208 112.162 114.554 -0.307 0.000 2.867 199 T HA -0.042 4.299 4.350 -0.014 0.000 0.268 199 T C 1.206 175.901 174.700 -0.008 0.000 1.057 199 T CA 0.855 62.921 62.100 -0.057 0.000 1.136 199 T CB 0.046 68.969 68.868 0.092 0.000 0.874 199 T HN 0.112 nan 8.240 nan 0.000 0.466 200 S N -0.387 115.312 115.700 -0.003 0.000 2.677 200 S HA 0.525 4.987 4.470 -0.014 0.000 0.304 200 S C -0.758 173.837 174.600 -0.007 0.000 1.108 200 S CA -0.742 57.463 58.200 0.009 0.000 0.944 200 S CB 1.879 65.097 63.200 0.030 0.000 1.127 200 S HN 0.218 nan 8.310 nan 0.000 0.511 201 T N 2.831 117.384 114.554 -0.003 0.000 3.281 201 T HA 0.626 4.968 4.350 -0.014 0.000 0.359 201 T C -0.806 173.892 174.700 -0.004 0.000 1.459 201 T CA 0.270 62.365 62.100 -0.007 0.000 1.114 201 T CB -0.884 67.980 68.868 -0.006 0.000 1.162 201 T HN 1.104 nan 8.240 nan 0.000 0.665 202 S N 2.816 118.513 115.700 -0.005 0.000 2.516 202 S HA 0.122 4.584 4.470 -0.014 0.000 0.282 202 S C -3.445 171.151 174.600 -0.007 0.000 0.834 202 S CA -1.318 56.879 58.200 -0.006 0.000 1.249 202 S CB -0.648 62.551 63.200 -0.002 0.000 1.554 202 S HN 0.296 nan 8.310 nan 0.000 0.438 203 P HA 0.639 nan 4.420 nan 0.000 0.289 203 P C -0.430 176.858 177.300 -0.019 0.000 1.299 203 P CA -0.696 62.389 63.100 -0.026 0.000 0.766 203 P CB 0.244 31.921 31.700 -0.037 0.000 1.226 204 I N -0.110 120.438 120.570 -0.037 0.000 2.934 204 I HA 0.129 4.291 4.170 -0.014 0.000 0.312 204 I C -0.416 175.678 176.117 -0.038 0.000 1.342 204 I CA -0.682 60.601 61.300 -0.028 0.000 0.946 204 I CB 0.382 38.360 38.000 -0.036 0.000 2.034 204 I HN -0.046 nan 8.210 nan 0.000 0.604 205 V N 3.220 123.118 119.914 -0.026 0.000 2.644 205 V HA -0.090 4.022 4.120 -0.014 0.000 0.305 205 V C 0.318 176.409 176.094 -0.006 0.000 1.053 205 V CA 0.704 62.991 62.300 -0.022 0.000 1.186 205 V CB 0.500 32.320 31.823 -0.006 0.000 0.895 205 V HN 0.559 nan 8.190 nan 0.000 0.490 206 K N 3.657 124.053 120.400 -0.007 0.000 2.619 206 K HA 0.546 4.857 4.320 -0.014 0.000 0.251 206 K C -0.503 176.110 176.600 0.022 0.000 0.987 206 K CA -0.189 56.109 56.287 0.018 0.000 0.844 206 K CB 1.635 34.148 32.500 0.022 0.000 1.237 206 K HN 0.894 nan 8.250 nan 0.000 0.447 207 S N 2.433 118.159 115.700 0.044 0.000 2.911 207 S HA 0.864 5.326 4.470 -0.014 0.000 0.319 207 S C -0.960 173.722 174.600 0.138 0.000 1.154 207 S CA -0.693 57.525 58.200 0.030 0.000 0.857 207 S CB 1.259 64.496 63.200 0.061 0.000 1.279 207 S HN 0.614 nan 8.310 nan 0.000 0.593 208 F N -0.983 119.043 119.950 0.125 0.000 2.770 208 F HA 0.759 5.278 4.527 -0.014 0.000 0.313 208 F C -2.325 173.546 175.800 0.118 0.000 1.154 208 F CA -1.714 56.342 58.000 0.094 0.000 0.923 208 F CB 0.042 39.085 39.000 0.070 0.000 1.301 208 F HN 0.576 nan 8.300 nan 0.000 0.449 209 N N 0.600 119.543 118.700 0.405 0.000 2.319 209 N HA 0.494 5.225 4.740 -0.014 0.000 0.305 209 N C 0.405 175.805 175.510 -0.184 0.000 1.103 209 N CA -0.708 52.469 53.050 0.212 0.000 0.815 209 N CB 2.250 40.802 38.487 0.108 0.000 1.288 209 N HN 0.760 nan 8.380 nan 0.000 0.493 210 R N 0.324 120.726 120.500 -0.163 0.000 2.313 210 R HA 0.159 4.490 4.340 -0.014 0.000 0.199 210 R C -0.523 175.634 176.300 -0.238 0.000 0.958 210 R CA 0.433 56.320 56.100 -0.356 0.000 1.047 210 R CB -0.554 29.597 30.300 -0.248 0.000 0.955 210 R HN 0.385 nan 8.270 nan 0.000 0.481 211 N N 2.652 121.257 118.700 -0.158 0.000 3.007 211 N HA -0.112 4.620 4.740 -0.014 0.000 0.329 211 N C -0.451 174.985 175.510 -0.123 0.000 1.209 211 N CA 0.555 53.537 53.050 -0.112 0.000 1.176 211 N CB -0.074 38.368 38.487 -0.075 0.000 1.426 211 N HN 0.467 nan 8.380 nan 0.000 0.554 212 E N -1.576 118.532 120.200 -0.152 0.000 3.975 212 E HA -0.315 4.026 4.350 -0.014 0.000 0.342 212 E C -0.835 175.646 176.600 -0.197 0.000 0.677 212 E CA 0.539 56.852 56.400 -0.144 0.000 1.238 212 E CB -1.058 28.587 29.700 -0.092 0.000 1.665 212 E HN 0.547 nan 8.360 nan 0.000 0.429 213 C N 0.000 119.154 119.300 -0.243 0.000 2.653 213 C HA 0.000 4.451 4.460 -0.014 0.000 0.325 213 C CA 0.000 58.865 59.018 -0.256 0.000 1.963 213 C CB 0.000 27.650 27.740 -0.150 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568