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 1qtf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEYSAEEIRK LKQKFEVPPT DKELYTHITD NARSPYNSVG TVFVKGSTLA DATA SEQUENCE TGVLIGKNTI VTNYHVAREA AKNPSNIIFT PAQNRDAEKN EFPTPYGKFE DATA SEQUENCE AEEIKESPYG QGLDLAIIKL KPNEKGESAG DLIQPANIPD HIDIAKGDKY DATA SEQUENCE SLLGYPYNYS AYSLYQSQIE MFNDSQYFGY TEVGNSGSGI FNLKGELIGI DATA SEQUENCE HSGKGGQHNL PIGVFFNRKI SSLYSVDNTF GDTLGNDLKK RAKLDK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.498 176.600 -0.170 0.000 0.988 1 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 1 K CB 0.000 32.309 32.500 -0.318 0.000 1.064 2 E N 1.295 121.329 120.200 -0.277 0.000 2.246 2 E HA 0.275 4.631 4.350 0.010 0.000 0.266 2 E C -1.532 174.936 176.600 -0.221 0.000 0.880 2 E CA -0.531 55.784 56.400 -0.141 0.000 0.762 2 E CB 1.735 31.391 29.700 -0.074 0.000 1.180 2 E HN 0.387 nan 8.360 nan 0.000 0.416 3 Y N 1.222 121.624 120.300 0.171 0.000 2.464 3 Y HA 0.093 4.649 4.550 0.009 0.000 0.326 3 Y C 0.957 176.929 175.900 0.119 0.000 0.969 3 Y CA -0.631 57.574 58.100 0.175 0.000 1.270 3 Y CB 1.306 39.977 38.460 0.352 0.000 1.103 3 Y HN 0.408 nan 8.280 nan 0.000 0.491 4 S N 1.290 117.085 115.700 0.158 0.000 2.560 4 S HA 0.117 4.593 4.470 0.010 0.000 0.276 4 S C 1.477 176.126 174.600 0.082 0.000 1.350 4 S CA -0.096 58.164 58.200 0.100 0.000 1.024 4 S CB 1.137 64.365 63.200 0.047 0.000 0.864 4 S HN 0.813 nan 8.310 nan 0.000 0.536 5 A N 1.018 123.874 122.820 0.060 0.000 2.125 5 A HA -0.033 4.293 4.320 0.010 0.000 0.219 5 A C 2.070 179.640 177.584 -0.023 0.000 1.156 5 A CA 1.694 53.741 52.037 0.017 0.000 0.671 5 A CB -0.887 18.143 19.000 0.049 0.000 0.794 5 A HN 0.924 nan 8.150 nan 0.000 0.459 6 E N 0.184 120.377 120.200 -0.010 0.000 2.060 6 E HA -0.098 4.258 4.350 0.010 0.000 0.189 6 E C 1.858 178.424 176.600 -0.057 0.000 0.974 6 E CA 1.360 57.743 56.400 -0.029 0.000 0.808 6 E CB -0.361 29.329 29.700 -0.017 0.000 0.768 6 E HN 0.643 nan 8.360 nan 0.000 0.453 7 E N -0.093 120.083 120.200 -0.039 0.000 2.130 7 E HA -0.189 4.167 4.350 0.010 0.000 0.196 7 E C 2.039 178.536 176.600 -0.172 0.000 0.998 7 E CA 1.573 57.938 56.400 -0.059 0.000 0.806 7 E CB -0.179 29.544 29.700 0.039 0.000 0.738 7 E HN 0.330 nan 8.360 nan 0.000 0.459 8 I N -0.170 120.297 120.570 -0.173 0.000 2.252 8 I HA -0.269 3.907 4.170 0.010 0.000 0.245 8 I C 2.978 178.943 176.117 -0.254 0.000 1.102 8 I CA 1.299 62.412 61.300 -0.311 0.000 1.385 8 I CB -0.536 37.256 38.000 -0.347 0.000 1.064 8 I HN 0.140 nan 8.210 nan 0.000 0.414 9 R N 1.399 121.799 120.500 -0.166 0.000 2.096 9 R HA -0.162 4.184 4.340 0.010 0.000 0.235 9 R C 2.063 178.298 176.300 -0.107 0.000 1.127 9 R CA 1.730 57.766 56.100 -0.107 0.000 0.968 9 R CB -1.178 29.083 30.300 -0.065 0.000 0.861 9 R HN 0.416 nan 8.270 nan 0.000 0.440 10 K N 0.065 120.385 120.400 -0.134 0.000 2.062 10 K HA 0.131 4.457 4.320 0.010 0.000 0.205 10 K C 2.282 178.773 176.600 -0.181 0.000 1.051 10 K CA 1.237 57.441 56.287 -0.138 0.000 0.941 10 K CB -0.184 32.241 32.500 -0.126 0.000 0.719 10 K HN 0.289 nan 8.250 nan 0.000 0.440 11 L N 1.235 122.293 121.223 -0.275 0.000 2.131 11 L HA -0.199 4.147 4.340 0.010 0.000 0.210 11 L C 2.316 179.182 176.870 -0.008 0.000 1.092 11 L CA 1.234 55.897 54.840 -0.295 0.000 0.759 11 L CB -0.261 41.259 42.059 -0.899 0.000 0.903 11 L HN 0.145 nan 8.230 nan 0.000 0.435 12 K N -0.410 119.982 120.400 -0.014 0.000 2.155 12 K HA -0.149 4.177 4.320 0.010 0.000 0.203 12 K C 2.091 178.726 176.600 0.059 0.000 1.052 12 K CA 1.019 57.373 56.287 0.112 0.000 0.948 12 K CB -0.006 32.529 32.500 0.059 0.000 0.728 12 K HN 0.457 nan 8.250 nan 0.000 0.448 13 Q N 0.659 120.439 119.800 -0.035 0.000 2.046 13 Q HA -0.145 4.201 4.340 0.010 0.000 0.200 13 Q C 2.069 177.996 176.000 -0.123 0.000 0.975 13 Q CA 1.223 56.989 55.803 -0.062 0.000 0.836 13 Q CB -0.050 28.639 28.738 -0.081 0.000 0.896 13 Q HN 0.177 nan 8.270 nan 0.000 0.428 14 K N 0.149 120.400 120.400 -0.248 0.000 2.160 14 K HA -0.155 4.171 4.320 0.010 0.000 0.206 14 K C 0.599 176.815 176.600 -0.639 0.000 1.047 14 K CA 1.170 57.152 56.287 -0.508 0.000 0.930 14 K CB 0.083 32.126 32.500 -0.761 0.000 0.720 14 K HN 0.095 nan 8.250 nan 0.000 0.450 15 F N 0.690 120.648 119.950 0.013 0.000 2.668 15 F HA 0.162 4.694 4.527 0.009 0.000 0.301 15 F C 1.030 176.915 175.800 0.141 0.000 1.106 15 F CA -0.410 57.638 58.000 0.081 0.000 1.289 15 F CB 0.369 39.438 39.000 0.114 0.000 1.006 15 F HN 0.102 nan 8.300 nan 0.000 0.535 16 E N -0.510 119.783 120.200 0.156 0.000 2.478 16 E HA 0.026 4.382 4.350 0.010 0.000 0.198 16 E C 0.282 176.982 176.600 0.167 0.000 1.046 16 E CA 0.551 57.034 56.400 0.138 0.000 0.870 16 E CB 0.340 30.073 29.700 0.056 0.000 0.818 16 E HN 0.227 nan 8.360 nan 0.000 0.527 17 V N 1.680 121.653 119.914 0.098 0.000 3.012 17 V HA 0.252 4.378 4.120 0.010 0.000 0.307 17 V C -2.579 173.215 176.094 -0.500 0.000 1.166 17 V CA -2.614 59.636 62.300 -0.083 0.000 0.974 17 V CB 2.548 34.321 31.823 -0.084 0.000 1.040 17 V HN 0.013 nan 8.190 nan 0.000 0.428 18 P HA 0.087 nan 4.420 nan 0.000 0.258 18 P C -2.686 174.179 177.300 -0.724 0.000 1.172 18 P CA -0.546 61.637 63.100 -1.529 0.000 0.762 18 P CB -0.420 30.480 31.700 -1.333 0.000 0.764 19 P HA -0.014 nan 4.420 nan 0.000 0.265 19 P C 1.277 178.531 177.300 -0.076 0.000 1.187 19 P CA 0.514 63.495 63.100 -0.198 0.000 0.766 19 P CB 0.309 32.004 31.700 -0.009 0.000 0.820 20 T N 0.107 114.632 114.554 -0.049 0.000 2.976 20 T HA -0.052 4.304 4.350 0.010 0.000 0.257 20 T C 0.489 175.209 174.700 0.033 0.000 1.051 20 T CA 0.573 62.673 62.100 -0.001 0.000 1.141 20 T CB -0.488 68.366 68.868 -0.024 0.000 0.881 20 T HN 0.440 nan 8.240 nan 0.000 0.461 21 D N 1.520 121.935 120.400 0.025 0.000 2.382 21 D HA 0.049 4.695 4.640 0.010 0.000 0.259 21 D C 0.895 177.250 176.300 0.091 0.000 1.224 21 D CA 0.023 54.050 54.000 0.046 0.000 0.894 21 D CB 0.832 41.652 40.800 0.033 0.000 1.127 21 D HN -0.070 nan 8.370 nan 0.000 0.487 22 K N 2.739 123.188 120.400 0.081 0.000 2.439 22 K HA -0.083 4.243 4.320 0.010 0.000 0.197 22 K C 1.114 177.766 176.600 0.087 0.000 1.041 22 K CA 0.314 56.656 56.287 0.091 0.000 0.970 22 K CB 0.081 32.619 32.500 0.063 0.000 0.773 22 K HN 0.590 nan 8.250 nan 0.000 0.479 23 E N 0.115 120.365 120.200 0.083 0.000 2.403 23 E HA -0.003 4.353 4.350 0.010 0.000 0.187 23 E C 0.296 176.964 176.600 0.113 0.000 1.073 23 E CA 0.106 56.554 56.400 0.080 0.000 0.888 23 E CB 0.223 29.961 29.700 0.064 0.000 1.035 23 E HN -0.025 nan 8.360 nan 0.000 0.471 24 L N -0.673 120.644 121.223 0.157 0.000 3.154 24 L HA 0.291 4.637 4.340 0.010 0.000 0.280 24 L C -0.941 176.110 176.870 0.302 0.000 1.134 24 L CA 0.085 55.057 54.840 0.221 0.000 1.037 24 L CB 0.786 43.008 42.059 0.273 0.000 1.571 24 L HN 0.062 nan 8.230 nan 0.000 0.576 25 Y N -0.850 119.501 120.300 0.085 0.000 2.519 25 Y HA 0.597 5.153 4.550 0.011 0.000 0.336 25 Y C -0.796 175.170 175.900 0.111 0.000 1.089 25 Y CA -0.961 57.186 58.100 0.079 0.000 1.025 25 Y CB 1.964 40.417 38.460 -0.012 0.000 1.318 25 Y HN -0.154 nan 8.280 nan 0.000 0.452 26 T N 4.162 118.582 114.554 -0.223 0.000 3.230 26 T HA 0.146 4.501 4.350 0.010 0.000 0.390 26 T C -2.342 172.162 174.700 -0.326 0.000 1.761 26 T CA -0.712 61.316 62.100 -0.121 0.000 1.129 26 T CB 0.195 69.032 68.868 -0.052 0.000 1.583 26 T HN 0.855 nan 8.240 nan 0.000 0.480 27 H N 5.142 123.880 119.070 -0.552 0.000 2.803 27 H HA 0.351 4.912 4.556 0.009 0.000 0.330 27 H C -0.211 174.802 175.328 -0.526 0.000 1.057 27 H CA -0.161 55.322 56.048 -0.941 0.000 1.458 27 H CB 0.431 29.744 29.762 -0.747 0.000 1.470 27 H HN 0.444 nan 8.280 nan 0.000 0.560 28 I N 6.765 127.005 120.570 -0.550 0.000 2.291 28 I HA -0.046 4.130 4.170 0.010 0.000 0.290 28 I C 1.800 177.799 176.117 -0.196 0.000 1.050 28 I CA -0.107 60.948 61.300 -0.408 0.000 1.245 28 I CB 0.677 38.293 38.000 -0.639 0.000 1.405 28 I HN 0.685 nan 8.210 nan 0.000 0.478 29 T N 2.020 116.552 114.554 -0.037 0.000 2.732 29 T HA -0.090 4.266 4.350 0.010 0.000 0.261 29 T C 0.660 175.319 174.700 -0.067 0.000 1.040 29 T CA 0.537 62.635 62.100 -0.003 0.000 1.145 29 T CB -0.260 68.557 68.868 -0.085 0.000 0.866 29 T HN 0.565 nan 8.240 nan 0.000 0.427 30 D N 3.186 123.515 120.400 -0.118 0.000 2.631 30 D HA 0.082 4.728 4.640 0.010 0.000 0.227 30 D C 0.448 176.689 176.300 -0.098 0.000 1.146 30 D CA -0.581 53.372 54.000 -0.079 0.000 1.009 30 D CB -0.329 40.441 40.800 -0.050 0.000 1.057 30 D HN 0.511 nan 8.370 nan 0.000 0.509 31 N N 0.223 118.880 118.700 -0.071 0.000 2.383 31 N HA -0.037 4.708 4.740 0.010 0.000 0.192 31 N C 0.154 175.769 175.510 0.175 0.000 1.141 31 N CA -0.492 52.560 53.050 0.003 0.000 0.851 31 N CB 0.118 38.592 38.487 -0.023 0.000 0.976 31 N HN 0.268 nan 8.380 nan 0.000 0.465 32 A N 1.130 124.042 122.820 0.155 0.000 3.157 32 A HA 0.463 4.789 4.320 0.010 0.000 0.276 32 A C 0.111 177.825 177.584 0.217 0.000 1.524 32 A CA -0.764 51.413 52.037 0.234 0.000 1.236 32 A CB -0.430 18.652 19.000 0.137 0.000 1.173 32 A HN 0.516 nan 8.150 nan 0.000 0.595 33 R N -1.538 119.093 120.500 0.218 0.000 2.728 33 R HA 0.543 4.889 4.340 0.010 0.000 0.274 33 R C -1.012 175.346 176.300 0.095 0.000 1.030 33 R CA -0.693 55.502 56.100 0.157 0.000 0.876 33 R CB 0.407 30.796 30.300 0.148 0.000 1.259 33 R HN 0.074 nan 8.270 nan 0.000 0.468 34 S N 1.150 116.862 115.700 0.020 0.000 2.548 34 S HA 0.309 4.785 4.470 0.010 0.000 0.277 34 S C -1.604 172.854 174.600 -0.238 0.000 1.315 34 S CA -1.100 57.054 58.200 -0.077 0.000 1.050 34 S CB 0.899 64.074 63.200 -0.042 0.000 0.918 34 S HN 0.563 nan 8.310 nan 0.000 0.497 35 P HA 0.189 nan 4.420 nan 0.000 0.272 35 P C 0.111 177.145 177.300 -0.443 0.000 1.408 35 P CA -0.021 62.838 63.100 -0.402 0.000 0.996 35 P CB 0.082 31.508 31.700 -0.457 0.000 1.481 36 Y N 2.443 122.638 120.300 -0.175 0.000 2.315 36 Y HA -0.183 4.371 4.550 0.006 0.000 0.288 36 Y C 2.208 178.092 175.900 -0.026 0.000 1.154 36 Y CA 1.764 59.779 58.100 -0.142 0.000 1.229 36 Y CB -1.592 36.805 38.460 -0.105 0.000 0.980 36 Y HN 0.252 nan 8.280 nan 0.000 0.540 37 N N -1.044 117.736 118.700 0.132 0.000 2.494 37 N HA -0.090 4.656 4.740 0.010 0.000 0.182 37 N C 1.373 176.924 175.510 0.068 0.000 1.076 37 N CA 0.824 53.943 53.050 0.116 0.000 0.908 37 N CB -0.286 38.253 38.487 0.087 0.000 0.967 37 N HN 0.134 nan 8.380 nan 0.000 0.449 38 S N 0.561 116.313 115.700 0.087 0.000 2.423 38 S HA -0.003 4.473 4.470 0.010 0.000 0.231 38 S C 0.991 175.758 174.600 0.279 0.000 1.014 38 S CA 0.305 58.598 58.200 0.154 0.000 0.965 38 S CB -0.002 63.318 63.200 0.199 0.000 0.785 38 S HN 0.126 nan 8.310 nan 0.000 0.495 39 V N 1.420 121.500 119.914 0.276 0.000 2.567 39 V HA 0.747 4.873 4.120 0.010 0.000 0.289 39 V C 0.666 176.970 176.094 0.351 0.000 1.049 39 V CA -0.090 62.431 62.300 0.369 0.000 0.969 39 V CB 1.021 33.044 31.823 0.334 0.000 0.995 39 V HN 0.415 nan 8.190 nan 0.000 0.471 40 G N 2.041 111.052 108.800 0.352 0.000 2.663 40 G HA2 0.639 4.605 3.960 0.010 0.000 0.299 40 G HA3 0.639 4.605 3.960 0.010 0.000 0.299 40 G C -0.630 174.169 174.900 -0.169 0.000 1.372 40 G CA -0.068 44.967 45.100 -0.108 0.000 0.781 40 G HN 0.778 nan 8.290 nan 0.000 0.491 41 T N -1.744 112.506 114.554 -0.506 0.000 2.837 41 T HA 0.572 4.927 4.350 0.010 0.000 0.285 41 T C -0.420 174.322 174.700 0.071 0.000 0.984 41 T CA -0.577 61.357 62.100 -0.277 0.000 1.049 41 T CB 1.610 70.248 68.868 -0.384 0.000 0.947 41 T HN 0.557 nan 8.240 nan 0.000 0.472 42 V N 4.963 124.996 119.914 0.199 0.000 2.318 42 V HA 0.341 4.467 4.120 0.010 0.000 0.271 42 V C -0.520 175.718 176.094 0.240 0.000 1.030 42 V CA -0.840 61.616 62.300 0.260 0.000 0.844 42 V CB -0.115 31.829 31.823 0.203 0.000 1.015 42 V HN 0.872 nan 8.190 nan 0.000 0.460 43 F N 6.485 126.474 119.950 0.066 0.000 2.371 43 F HA 0.494 5.027 4.527 0.010 0.000 0.363 43 F C 0.098 175.917 175.800 0.032 0.000 1.122 43 F CA -1.076 56.943 58.000 0.032 0.000 1.129 43 F CB 1.283 40.305 39.000 0.036 0.000 1.173 43 F HN 0.224 nan 8.300 nan 0.000 0.489 44 V N 7.650 127.455 119.914 -0.182 0.000 2.267 44 V HA 0.077 4.203 4.120 0.010 0.000 0.254 44 V C 0.552 176.285 176.094 -0.601 0.000 1.144 44 V CA -0.887 61.234 62.300 -0.299 0.000 0.992 44 V CB -0.058 31.689 31.823 -0.126 0.000 1.199 44 V HN 0.661 nan 8.190 nan 0.000 0.493 45 K N 3.953 123.764 120.400 -0.982 0.000 2.356 45 K HA -0.137 4.189 4.320 0.010 0.000 0.252 45 K C 1.267 177.607 176.600 -0.435 0.000 1.187 45 K CA 1.205 56.897 56.287 -0.992 0.000 1.227 45 K CB -0.549 31.646 32.500 -0.508 0.000 0.758 45 K HN 1.138 nan 8.250 nan 0.000 0.510 46 G N 2.100 110.753 108.800 -0.246 0.000 2.160 46 G HA2 -0.283 3.683 3.960 0.010 0.000 0.251 46 G HA3 -0.283 3.683 3.960 0.010 0.000 0.251 46 G C 0.458 175.351 174.900 -0.012 0.000 1.008 46 G CA 0.421 45.509 45.100 -0.020 0.000 0.724 46 G HN 0.631 nan 8.290 nan 0.000 0.514 47 S N -2.079 113.611 115.700 -0.017 0.000 2.786 47 S HA 0.383 4.859 4.470 0.010 0.000 0.269 47 S C 0.555 175.171 174.600 0.027 0.000 1.040 47 S CA 1.858 60.058 58.200 0.001 0.000 1.099 47 S CB 0.516 63.700 63.200 -0.026 0.000 0.936 47 S HN 1.770 nan 8.310 nan 0.000 0.450 48 T N -0.101 114.478 114.554 0.042 0.000 2.821 48 T HA 0.645 5.001 4.350 0.010 0.000 0.306 48 T C -1.937 172.850 174.700 0.145 0.000 1.313 48 T CA -0.631 61.511 62.100 0.070 0.000 1.012 48 T CB 1.733 70.645 68.868 0.073 0.000 1.298 48 T HN 0.071 nan 8.240 nan 0.000 0.502 49 L N 1.805 123.085 121.223 0.094 0.000 2.471 49 L HA 0.768 5.114 4.340 0.010 0.000 0.263 49 L C -0.377 176.601 176.870 0.180 0.000 0.985 49 L CA -0.254 54.652 54.840 0.110 0.000 0.868 49 L CB 0.487 42.466 42.059 -0.133 0.000 1.203 49 L HN 1.239 nan 8.230 nan 0.000 0.429 50 A N 3.567 126.497 122.820 0.184 0.000 3.184 50 A HA 0.943 5.269 4.320 0.010 0.000 0.206 50 A C -0.234 177.481 177.584 0.218 0.000 1.262 50 A CA -0.335 51.829 52.037 0.212 0.000 0.891 50 A CB 1.198 20.284 19.000 0.144 0.000 1.526 50 A HN 0.565 nan 8.150 nan 0.000 0.508 51 T N -0.844 113.854 114.554 0.240 0.000 2.942 51 T HA 0.721 5.077 4.350 0.010 0.000 0.289 51 T C -0.146 174.715 174.700 0.268 0.000 1.044 51 T CA 0.047 62.330 62.100 0.303 0.000 1.023 51 T CB 1.811 70.897 68.868 0.363 0.000 1.123 51 T HN 1.450 nan 8.240 nan 0.000 0.512 52 G N 0.116 109.134 108.800 0.364 0.000 2.759 52 G HA2 0.578 4.544 3.960 0.010 0.000 0.297 52 G HA3 0.578 4.544 3.960 0.010 0.000 0.297 52 G C -1.574 173.538 174.900 0.354 0.000 1.434 52 G CA -0.522 44.750 45.100 0.286 0.000 0.980 52 G HN 0.694 nan 8.290 nan 0.000 0.531 53 V N 1.270 121.284 119.914 0.166 0.000 2.732 53 V HA 0.643 4.769 4.120 0.010 0.000 0.310 53 V C -0.355 175.758 176.094 0.032 0.000 1.053 53 V CA -0.938 61.476 62.300 0.190 0.000 0.957 53 V CB 1.826 33.744 31.823 0.158 0.000 1.018 53 V HN 0.726 nan 8.190 nan 0.000 0.452 54 L N 4.668 125.941 121.223 0.084 0.000 2.272 54 L HA 0.553 4.899 4.340 0.010 0.000 0.289 54 L C 0.367 177.235 176.870 -0.003 0.000 1.032 54 L CA 0.307 55.126 54.840 -0.034 0.000 0.810 54 L CB 1.015 43.088 42.059 0.024 0.000 1.205 54 L HN 0.732 nan 8.230 nan 0.000 0.422 55 I N 1.191 121.731 120.570 -0.049 0.000 4.323 55 I HA 0.657 4.833 4.170 0.010 0.000 0.328 55 I C 0.567 176.656 176.117 -0.046 0.000 1.310 55 I CA 0.018 61.299 61.300 -0.032 0.000 1.186 55 I CB 0.586 38.560 38.000 -0.043 0.000 1.130 55 I HN 0.579 nan 8.210 nan 0.000 0.411 56 G N 0.432 109.191 108.800 -0.069 0.000 2.692 56 G HA2 0.256 4.222 3.960 0.010 0.000 0.291 56 G HA3 0.256 4.222 3.960 0.010 0.000 0.291 56 G C -0.118 174.734 174.900 -0.079 0.000 1.423 56 G CA -0.520 44.542 45.100 -0.063 0.000 0.843 56 G HN -0.097 nan 8.290 nan 0.000 0.486 57 K N -0.517 119.845 120.400 -0.063 0.000 2.128 57 K HA -0.230 4.096 4.320 0.010 0.000 0.220 57 K C 0.938 177.476 176.600 -0.103 0.000 1.049 57 K CA 2.223 58.469 56.287 -0.068 0.000 0.948 57 K CB 0.024 32.499 32.500 -0.041 0.000 0.742 57 K HN 0.496 nan 8.250 nan 0.000 0.465 58 N N -0.410 118.229 118.700 -0.102 0.000 2.194 58 N HA -0.002 4.744 4.740 0.010 0.000 0.231 58 N C -0.615 174.805 175.510 -0.150 0.000 1.247 58 N CA 0.207 53.184 53.050 -0.123 0.000 0.884 58 N CB 1.459 39.906 38.487 -0.067 0.000 1.146 58 N HN 0.226 nan 8.380 nan 0.000 0.516 59 T N -0.304 114.159 114.554 -0.153 0.000 2.779 59 T HA 0.708 5.063 4.350 0.010 0.000 0.280 59 T C 0.152 174.720 174.700 -0.220 0.000 0.987 59 T CA -0.778 61.223 62.100 -0.165 0.000 0.966 59 T CB 1.128 69.928 68.868 -0.113 0.000 0.933 59 T HN 0.135 nan 8.240 nan 0.000 0.442 60 I N 0.652 121.051 120.570 -0.285 0.000 2.693 60 I HA 0.899 5.075 4.170 0.010 0.000 0.303 60 I C -0.833 175.167 176.117 -0.196 0.000 1.025 60 I CA -1.512 59.582 61.300 -0.343 0.000 1.086 60 I CB 2.018 39.584 38.000 -0.723 0.000 1.268 60 I HN 0.473 nan 8.210 nan 0.000 0.440 61 V N 3.410 123.251 119.914 -0.123 0.000 2.715 61 V HA 0.784 4.910 4.120 0.010 0.000 0.310 61 V C -0.214 175.871 176.094 -0.014 0.000 1.054 61 V CA 0.196 62.468 62.300 -0.047 0.000 0.928 61 V CB 2.166 33.985 31.823 -0.007 0.000 1.007 61 V HN 1.084 nan 8.190 nan 0.000 0.437 62 T N 3.653 118.207 114.554 -0.000 0.000 2.648 62 T HA 0.393 4.749 4.350 0.010 0.000 0.304 62 T C -0.927 173.766 174.700 -0.011 0.000 1.312 62 T CA -0.618 61.485 62.100 0.005 0.000 1.023 62 T CB 1.245 70.112 68.868 -0.001 0.000 1.612 62 T HN 0.756 nan 8.240 nan 0.000 0.487 63 N N 0.438 119.091 118.700 -0.079 0.000 2.513 63 N HA 0.291 5.037 4.740 0.010 0.000 0.274 63 N C 0.154 175.610 175.510 -0.090 0.000 1.189 63 N CA -0.368 52.615 53.050 -0.111 0.000 0.975 63 N CB 0.705 38.982 38.487 -0.351 0.000 1.157 63 N HN 0.626 nan 8.380 nan 0.000 0.465 64 Y N 1.997 122.265 120.300 -0.053 0.000 2.293 64 Y HA -0.217 4.338 4.550 0.010 0.000 0.291 64 Y C 2.353 178.253 175.900 0.001 0.000 1.137 64 Y CA 1.612 59.702 58.100 -0.016 0.000 1.202 64 Y CB -0.332 38.137 38.460 0.016 0.000 0.990 64 Y HN 0.725 nan 8.280 nan 0.000 0.537 65 H N -1.741 117.136 119.070 -0.322 0.000 2.462 65 H HA -0.036 4.526 4.556 0.010 0.000 0.292 65 H C 1.836 177.029 175.328 -0.225 0.000 1.049 65 H CA 1.541 57.367 56.048 -0.370 0.000 1.334 65 H CB -0.757 28.910 29.762 -0.158 0.000 1.404 65 H HN 0.369 nan 8.280 nan 0.000 0.544 66 V N 1.804 121.408 119.914 -0.518 0.000 2.302 66 V HA -0.109 4.017 4.120 0.010 0.000 0.243 66 V C 3.201 179.189 176.094 -0.177 0.000 1.036 66 V CA 1.532 63.655 62.300 -0.296 0.000 1.020 66 V CB -1.034 30.632 31.823 -0.261 0.000 0.657 66 V HN 0.608 nan 8.190 nan 0.000 0.453 67 A N 1.395 124.114 122.820 -0.168 0.000 1.972 67 A HA -0.232 4.094 4.320 0.010 0.000 0.219 67 A C 2.335 179.852 177.584 -0.113 0.000 1.169 67 A CA 1.911 53.887 52.037 -0.101 0.000 0.635 67 A CB -0.594 18.383 19.000 -0.038 0.000 0.810 67 A HN 0.690 nan 8.150 nan 0.000 0.446 68 R N -0.578 119.788 120.500 -0.223 0.000 2.152 68 R HA -0.093 4.253 4.340 0.010 0.000 0.232 68 R C 0.893 177.125 176.300 -0.114 0.000 1.117 68 R CA 1.490 57.474 56.100 -0.194 0.000 0.981 68 R CB -0.379 29.668 30.300 -0.421 0.000 0.870 68 R HN 0.295 nan 8.270 nan 0.000 0.451 69 E N 1.035 121.168 120.200 -0.112 0.000 2.478 69 E HA -0.033 4.323 4.350 0.010 0.000 0.198 69 E C 1.669 178.229 176.600 -0.067 0.000 1.046 69 E CA 0.949 57.306 56.400 -0.073 0.000 0.870 69 E CB 0.166 29.830 29.700 -0.059 0.000 0.818 69 E HN 0.562 nan 8.360 nan 0.000 0.527 70 A N 0.753 123.533 122.820 -0.067 0.000 2.119 70 A HA 0.248 4.574 4.320 0.010 0.000 0.216 70 A C 1.436 178.993 177.584 -0.046 0.000 1.152 70 A CA 0.980 52.980 52.037 -0.063 0.000 0.708 70 A CB -0.115 18.853 19.000 -0.054 0.000 0.805 70 A HN 0.217 nan 8.150 nan 0.000 0.460 71 A N -1.210 121.589 122.820 -0.034 0.000 2.930 71 A HA -0.171 4.155 4.320 0.010 0.000 0.273 71 A C 0.931 178.507 177.584 -0.013 0.000 1.435 71 A CA 1.220 53.244 52.037 -0.021 0.000 0.780 71 A CB -2.165 16.821 19.000 -0.024 0.000 1.034 71 A HN 0.810 nan 8.150 nan 0.000 0.562 72 K N -2.115 118.280 120.400 -0.009 0.000 3.495 72 K HA -0.235 4.091 4.320 0.010 0.000 0.315 72 K C -0.166 176.428 176.600 -0.009 0.000 1.301 72 K CA 1.499 57.785 56.287 -0.003 0.000 0.985 72 K CB -1.926 30.576 32.500 0.003 0.000 1.244 72 K HN 1.066 nan 8.250 nan 0.000 0.433 73 N N 1.121 119.811 118.700 -0.017 0.000 2.469 73 N HA 0.148 4.894 4.740 0.010 0.000 0.253 73 N C -1.675 173.822 175.510 -0.021 0.000 0.970 73 N CA -1.764 51.276 53.050 -0.018 0.000 0.940 73 N CB 1.384 39.859 38.487 -0.021 0.000 1.128 73 N HN -0.168 nan 8.380 nan 0.000 0.503 74 P HA -0.046 nan 4.420 nan 0.000 0.225 74 P C 0.598 177.895 177.300 -0.006 0.000 1.148 74 P CA 0.775 63.870 63.100 -0.009 0.000 0.779 74 P CB 0.398 32.097 31.700 -0.001 0.000 0.780 75 S N -0.415 115.278 115.700 -0.012 0.000 2.603 75 S HA 0.064 4.540 4.470 0.010 0.000 0.220 75 S C 1.444 176.021 174.600 -0.038 0.000 0.967 75 S CA 0.112 58.305 58.200 -0.012 0.000 0.920 75 S CB -0.646 62.549 63.200 -0.009 0.000 0.773 75 S HN 0.222 nan 8.310 nan 0.000 0.529 76 N N 0.908 119.573 118.700 -0.058 0.000 2.299 76 N HA 0.265 5.011 4.740 0.010 0.000 0.187 76 N C -0.217 175.205 175.510 -0.146 0.000 1.099 76 N CA 0.329 53.311 53.050 -0.112 0.000 0.867 76 N CB 0.573 38.998 38.487 -0.103 0.000 0.974 76 N HN 0.378 nan 8.380 nan 0.000 0.477 77 I N 1.215 121.743 120.570 -0.071 0.000 2.436 77 I HA 0.347 4.523 4.170 0.010 0.000 0.289 77 I C -0.974 175.174 176.117 0.052 0.000 1.010 77 I CA -0.737 60.543 61.300 -0.033 0.000 1.098 77 I CB 1.883 39.881 38.000 -0.003 0.000 1.266 77 I HN -0.302 nan 8.210 nan 0.000 0.434 78 I N 6.541 127.178 120.570 0.112 0.000 2.465 78 I HA 0.364 4.540 4.170 0.010 0.000 0.291 78 I C -0.920 175.386 176.117 0.314 0.000 1.014 78 I CA -0.395 61.037 61.300 0.220 0.000 1.093 78 I CB 1.775 39.929 38.000 0.256 0.000 1.267 78 I HN 0.294 nan 8.210 nan 0.000 0.431 79 F N 5.520 125.570 119.950 0.167 0.000 2.427 79 F HA 0.603 5.135 4.527 0.009 0.000 0.348 79 F C -0.147 175.776 175.800 0.205 0.000 1.125 79 F CA -0.422 57.668 58.000 0.151 0.000 0.989 79 F CB 1.491 40.559 39.000 0.112 0.000 1.165 79 F HN 0.394 nan 8.300 nan 0.000 0.442 80 T N 8.668 122.996 114.554 -0.377 0.000 2.893 80 T HA 0.463 4.819 4.350 0.010 0.000 0.324 80 T C -2.884 171.483 174.700 -0.555 0.000 1.082 80 T CA -2.223 59.688 62.100 -0.315 0.000 0.983 80 T CB 0.567 69.386 68.868 -0.081 0.000 1.005 80 T HN 0.450 nan 8.240 nan 0.000 0.475 81 P HA 0.249 nan 4.420 nan 0.000 0.271 81 P C 0.592 177.919 177.300 0.046 0.000 1.218 81 P CA 0.357 63.262 63.100 -0.325 0.000 0.780 81 P CB 0.734 32.347 31.700 -0.144 0.000 0.901 82 A N 0.797 123.702 122.820 0.143 0.000 2.790 82 A HA -0.262 4.064 4.320 0.010 0.000 0.277 82 A C 0.738 178.460 177.584 0.231 0.000 1.435 82 A CA 1.453 53.651 52.037 0.267 0.000 0.877 82 A CB -2.595 16.671 19.000 0.442 0.000 1.007 82 A HN 0.712 nan 8.150 nan 0.000 0.613 83 Q N 0.304 120.209 119.800 0.175 0.000 2.395 83 Q HA 0.504 4.850 4.340 0.010 0.000 0.271 83 Q C 0.210 176.404 176.000 0.324 0.000 1.026 83 Q CA 1.047 56.949 55.803 0.164 0.000 0.900 83 Q CB 0.345 29.079 28.738 -0.007 0.000 1.266 83 Q HN 0.676 nan 8.270 nan 0.000 0.430 84 N N 1.383 120.248 118.700 0.275 0.000 3.277 84 N HA 0.525 5.271 4.740 0.010 0.000 0.278 84 N C -1.888 173.753 175.510 0.219 0.000 1.544 84 N CA -0.659 52.547 53.050 0.259 0.000 0.869 84 N CB 1.407 39.986 38.487 0.154 0.000 1.584 84 N HN 0.673 nan 8.380 nan 0.000 0.564 85 R N 0.205 120.800 120.500 0.159 0.000 2.774 85 R HA 0.400 4.745 4.340 0.010 0.000 0.272 85 R C -1.949 174.263 176.300 -0.146 0.000 1.000 85 R CA -0.405 55.645 56.100 -0.085 0.000 0.906 85 R CB 1.428 31.742 30.300 0.024 0.000 1.227 85 R HN 0.488 nan 8.270 nan 0.000 0.468 86 D N 2.247 122.450 120.400 -0.328 0.000 2.346 86 D HA 0.260 4.906 4.640 0.010 0.000 0.255 86 D C 0.350 176.483 176.300 -0.279 0.000 1.276 86 D CA -0.082 53.760 54.000 -0.263 0.000 0.941 86 D CB 1.773 42.444 40.800 -0.216 0.000 1.199 86 D HN 0.678 nan 8.370 nan 0.000 0.537 87 A N 3.053 125.747 122.820 -0.210 0.000 2.131 87 A HA -0.163 4.163 4.320 0.010 0.000 0.220 87 A C 1.659 179.175 177.584 -0.113 0.000 1.158 87 A CA 1.328 53.279 52.037 -0.144 0.000 0.665 87 A CB 0.015 18.970 19.000 -0.076 0.000 0.795 87 A HN 0.569 nan 8.150 nan 0.000 0.460 88 E N -0.331 119.795 120.200 -0.123 0.000 2.035 88 E HA -0.050 4.306 4.350 0.010 0.000 0.191 88 E C 1.745 178.293 176.600 -0.088 0.000 0.966 88 E CA 0.931 57.276 56.400 -0.091 0.000 0.823 88 E CB -0.166 29.480 29.700 -0.090 0.000 0.791 88 E HN 0.476 nan 8.360 nan 0.000 0.459 89 K N 0.581 120.918 120.400 -0.106 0.000 2.442 89 K HA -0.028 4.298 4.320 0.010 0.000 0.198 89 K C -0.041 176.501 176.600 -0.097 0.000 1.042 89 K CA 0.336 56.569 56.287 -0.090 0.000 0.958 89 K CB -0.118 32.327 32.500 -0.092 0.000 0.766 89 K HN 0.055 nan 8.250 nan 0.000 0.474 90 N N 1.943 120.553 118.700 -0.150 0.000 2.727 90 N HA -0.167 4.579 4.740 0.010 0.000 0.251 90 N C -1.649 173.754 175.510 -0.179 0.000 1.040 90 N CA 0.777 53.725 53.050 -0.171 0.000 0.712 90 N CB -0.670 37.806 38.487 -0.018 0.000 0.912 90 N HN 0.308 nan 8.380 nan 0.000 0.545 91 E N 0.151 120.155 120.200 -0.327 0.000 2.199 91 E HA 0.264 4.620 4.350 0.010 0.000 0.265 91 E C -0.762 175.618 176.600 -0.367 0.000 0.882 91 E CA -0.591 55.693 56.400 -0.193 0.000 0.759 91 E CB 0.799 30.437 29.700 -0.102 0.000 1.148 91 E HN 0.136 nan 8.360 nan 0.000 0.412 92 F N 3.662 123.581 119.950 -0.052 0.000 2.387 92 F HA 0.225 4.758 4.527 0.011 0.000 0.332 92 F C -1.837 173.937 175.800 -0.044 0.000 1.174 92 F CA -2.395 55.574 58.000 -0.052 0.000 1.257 92 F CB 0.355 39.260 39.000 -0.158 0.000 1.569 92 F HN 0.128 nan 8.300 nan 0.000 0.554 93 P HA 0.032 nan 4.420 nan 0.000 0.267 93 P C 0.010 177.345 177.300 0.058 0.000 1.209 93 P CA 0.045 63.170 63.100 0.041 0.000 0.763 93 P CB 0.936 32.637 31.700 0.003 0.000 0.816 94 T N 0.383 114.956 114.554 0.033 0.000 3.332 94 T HA 0.366 4.722 4.350 0.010 0.000 0.385 94 T C -1.830 172.875 174.700 0.008 0.000 1.695 94 T CA -2.010 60.116 62.100 0.043 0.000 1.397 94 T CB 0.336 69.217 68.868 0.021 0.000 1.100 94 T HN 0.111 nan 8.240 nan 0.000 0.669 95 P HA -0.070 nan 4.420 nan 0.000 0.222 95 P C -0.094 176.969 177.300 -0.394 0.000 1.142 95 P CA 1.036 63.966 63.100 -0.283 0.000 0.788 95 P CB -0.195 31.218 31.700 -0.479 0.000 0.767 96 Y N -2.695 117.644 120.300 0.065 0.000 2.672 96 Y HA 0.454 5.009 4.550 0.008 0.000 0.252 96 Y C 1.495 177.425 175.900 0.049 0.000 1.132 96 Y CA -0.070 58.092 58.100 0.103 0.000 1.228 96 Y CB 0.273 38.854 38.460 0.201 0.000 1.310 96 Y HN -0.039 nan 8.280 nan 0.000 0.549 97 G N 1.486 110.352 108.800 0.110 0.000 2.698 97 G HA2 -0.232 3.734 3.960 0.010 0.000 0.233 97 G HA3 -0.232 3.734 3.960 0.010 0.000 0.233 97 G C -0.574 174.294 174.900 -0.052 0.000 1.352 97 G CA -0.716 44.362 45.100 -0.035 0.000 0.879 97 G HN 0.190 nan 8.290 nan 0.000 0.567 98 K N -1.018 119.287 120.400 -0.159 0.000 2.185 98 K HA 0.742 5.068 4.320 0.010 0.000 0.240 98 K C -1.129 175.315 176.600 -0.260 0.000 0.983 98 K CA -0.480 55.773 56.287 -0.057 0.000 0.873 98 K CB 1.332 33.835 32.500 0.006 0.000 1.118 98 K HN 0.308 nan 8.250 nan 0.000 0.441 99 F N 1.098 121.126 119.950 0.130 0.000 2.585 99 F HA 0.154 4.687 4.527 0.009 0.000 0.319 99 F C -0.045 175.839 175.800 0.141 0.000 1.165 99 F CA -0.978 57.107 58.000 0.141 0.000 0.949 99 F CB 1.788 40.904 39.000 0.192 0.000 1.218 99 F HN 0.514 nan 8.300 nan 0.000 0.453 100 E N 2.312 122.659 120.200 0.246 0.000 2.319 100 E HA 0.763 5.119 4.350 0.010 0.000 0.268 100 E C -0.451 176.237 176.600 0.147 0.000 1.050 100 E CA -1.019 55.482 56.400 0.169 0.000 0.878 100 E CB 1.676 31.435 29.700 0.097 0.000 1.066 100 E HN 0.635 nan 8.360 nan 0.000 0.406 101 A N 1.440 124.318 122.820 0.098 0.000 2.406 101 A HA 0.039 4.365 4.320 0.010 0.000 0.243 101 A C 0.718 178.326 177.584 0.039 0.000 1.082 101 A CA 0.365 52.435 52.037 0.055 0.000 0.786 101 A CB 0.539 19.554 19.000 0.024 0.000 1.029 101 A HN 0.991 nan 8.150 nan 0.000 0.495 102 E N -0.260 119.953 120.200 0.022 0.000 2.378 102 E HA 0.125 4.481 4.350 0.010 0.000 0.200 102 E C 0.230 176.831 176.600 0.002 0.000 0.882 102 E CA 0.160 56.569 56.400 0.016 0.000 1.061 102 E CB 0.187 29.898 29.700 0.017 0.000 1.049 102 E HN 0.728 nan 8.360 nan 0.000 0.494 103 E N 0.941 121.136 120.200 -0.008 0.000 2.246 103 E HA 0.356 4.712 4.350 0.010 0.000 0.266 103 E C -1.257 175.330 176.600 -0.021 0.000 0.880 103 E CA -0.524 55.867 56.400 -0.015 0.000 0.762 103 E CB 1.529 31.218 29.700 -0.019 0.000 1.180 103 E HN 0.180 nan 8.360 nan 0.000 0.416 104 I N 4.153 124.713 120.570 -0.016 0.000 2.354 104 I HA 0.303 4.479 4.170 0.010 0.000 0.292 104 I C -0.002 176.108 176.117 -0.011 0.000 0.989 104 I CA -0.649 60.642 61.300 -0.014 0.000 1.188 104 I CB 1.344 39.340 38.000 -0.007 0.000 1.342 104 I HN 0.225 nan 8.210 nan 0.000 0.457 105 K N 6.615 127.007 120.400 -0.013 0.000 2.478 105 K HA 0.254 4.580 4.320 0.010 0.000 0.236 105 K C 0.394 177.003 176.600 0.015 0.000 1.021 105 K CA -0.275 56.001 56.287 -0.017 0.000 1.010 105 K CB 1.412 33.883 32.500 -0.049 0.000 1.331 105 K HN 0.601 nan 8.250 nan 0.000 0.470 106 E N 0.594 120.827 120.200 0.056 0.000 2.070 106 E HA -0.155 4.201 4.350 0.010 0.000 0.197 106 E C 0.086 176.805 176.600 0.198 0.000 1.004 106 E CA 1.324 57.826 56.400 0.170 0.000 0.805 106 E CB 0.181 30.024 29.700 0.239 0.000 0.744 106 E HN 0.434 nan 8.360 nan 0.000 0.451 107 S N -0.567 115.139 115.700 0.009 0.000 2.488 107 S HA 0.184 4.660 4.470 0.010 0.000 0.151 107 S C -2.130 172.377 174.600 -0.155 0.000 1.401 107 S CA -1.041 57.088 58.200 -0.118 0.000 1.221 107 S CB 1.246 64.205 63.200 -0.402 0.000 1.407 107 S HN -0.047 nan 8.310 nan 0.000 0.406 108 P HA -0.094 nan 4.420 nan 0.000 0.223 108 P C -0.047 176.896 177.300 -0.594 0.000 1.144 108 P CA 1.086 63.960 63.100 -0.376 0.000 0.783 108 P CB -0.291 31.108 31.700 -0.501 0.000 0.771 109 Y N -0.148 119.964 120.300 -0.313 0.000 2.720 109 Y HA 0.496 5.052 4.550 0.010 0.000 0.277 109 Y C 1.426 176.669 175.900 -1.095 0.000 1.144 109 Y CA 0.034 57.665 58.100 -0.781 0.000 1.221 109 Y CB 0.059 38.237 38.460 -0.470 0.000 1.163 109 Y HN -0.003 nan 8.280 nan 0.000 0.537 110 G N 0.870 109.324 108.800 -0.576 0.000 2.755 110 G HA2 -0.219 3.747 3.960 0.010 0.000 0.686 110 G HA3 -0.219 3.747 3.960 0.010 0.000 0.686 110 G C -0.677 174.038 174.900 -0.308 0.000 1.427 110 G CA -1.021 43.873 45.100 -0.343 0.000 0.873 110 G HN 0.293 nan 8.290 nan 0.000 0.580 111 Q N 0.081 119.706 119.800 -0.291 0.000 2.373 111 Q HA 0.473 4.819 4.340 0.010 0.000 0.255 111 Q C 1.392 177.282 176.000 -0.183 0.000 0.980 111 Q CA 0.912 56.507 55.803 -0.348 0.000 0.882 111 Q CB 1.118 29.650 28.738 -0.343 0.000 1.249 111 Q HN 2.228 nan 8.270 nan 0.000 0.438 112 G N 1.149 109.873 108.800 -0.127 0.000 2.380 112 G HA2 -0.173 3.793 3.960 0.010 0.000 0.197 112 G HA3 -0.173 3.793 3.960 0.010 0.000 0.197 112 G C -0.308 174.554 174.900 -0.063 0.000 1.001 112 G CA -0.727 44.329 45.100 -0.073 0.000 0.668 112 G HN 0.439 nan 8.290 nan 0.000 0.483 113 L N 1.975 123.148 121.223 -0.083 0.000 2.319 113 L HA 0.428 4.774 4.340 0.010 0.000 0.281 113 L C -0.761 176.112 176.870 0.004 0.000 1.005 113 L CA -0.680 54.127 54.840 -0.054 0.000 0.828 113 L CB 1.760 43.765 42.059 -0.089 0.000 1.227 113 L HN 0.124 nan 8.230 nan 0.000 0.415 114 D N 4.874 125.308 120.400 0.056 0.000 2.801 114 D HA 0.220 4.866 4.640 0.010 0.000 0.232 114 D C -0.755 175.620 176.300 0.126 0.000 1.128 114 D CA 0.270 54.365 54.000 0.158 0.000 1.003 114 D CB -0.126 40.778 40.800 0.173 0.000 1.110 114 D HN 0.252 nan 8.370 nan 0.000 0.477 115 L N 0.968 122.265 121.223 0.123 0.000 2.410 115 L HA 0.737 5.083 4.340 0.010 0.000 0.270 115 L C -1.279 175.673 176.870 0.136 0.000 0.983 115 L CA -0.563 54.344 54.840 0.110 0.000 0.822 115 L CB 1.726 43.835 42.059 0.083 0.000 1.285 115 L HN 0.111 nan 8.230 nan 0.000 0.409 116 A N 5.537 128.415 122.820 0.097 0.000 2.380 116 A HA 0.825 5.151 4.320 0.010 0.000 0.315 116 A C -1.100 176.500 177.584 0.026 0.000 1.101 116 A CA -0.570 51.511 52.037 0.073 0.000 0.771 116 A CB 1.313 20.351 19.000 0.064 0.000 1.287 116 A HN 0.665 nan 8.150 nan 0.000 0.436 117 I N 2.265 122.836 120.570 0.001 0.000 2.410 117 I HA 0.365 4.541 4.170 0.010 0.000 0.286 117 I C -0.962 175.125 176.117 -0.050 0.000 1.009 117 I CA -0.075 61.205 61.300 -0.033 0.000 1.111 117 I CB 1.349 39.324 38.000 -0.041 0.000 1.262 117 I HN 0.474 nan 8.210 nan 0.000 0.443 118 I N 6.448 126.972 120.570 -0.077 0.000 2.433 118 I HA 0.376 4.552 4.170 0.010 0.000 0.292 118 I C -0.247 175.808 176.117 -0.105 0.000 1.001 118 I CA -0.784 60.467 61.300 -0.082 0.000 1.119 118 I CB 1.750 39.699 38.000 -0.085 0.000 1.289 118 I HN 0.425 nan 8.210 nan 0.000 0.438 119 K N 6.456 126.812 120.400 -0.074 0.000 2.159 119 K HA 0.690 5.016 4.320 0.010 0.000 0.266 119 K C -1.062 175.509 176.600 -0.049 0.000 0.975 119 K CA -0.553 55.692 56.287 -0.070 0.000 0.865 119 K CB 1.816 34.287 32.500 -0.048 0.000 1.087 119 K HN 0.409 nan 8.250 nan 0.000 0.446 120 L N 1.990 123.182 121.223 -0.052 0.000 2.313 120 L HA 0.475 4.821 4.340 0.010 0.000 0.268 120 L C 0.203 177.104 176.870 0.053 0.000 1.010 120 L CA -1.083 53.762 54.840 0.009 0.000 0.814 120 L CB 1.192 43.249 42.059 -0.003 0.000 1.304 120 L HN 0.391 nan 8.230 nan 0.000 0.441 121 K N 0.801 121.271 120.400 0.117 0.000 2.102 121 K HA 0.422 4.748 4.320 0.010 0.000 0.244 121 K C -2.343 174.396 176.600 0.231 0.000 1.021 121 K CA -1.413 54.953 56.287 0.131 0.000 0.913 121 K CB 0.454 33.023 32.500 0.116 0.000 1.062 121 K HN 0.261 nan 8.250 nan 0.000 0.485 122 P HA 0.092 nan 4.420 nan 0.000 0.284 122 P C -1.088 176.346 177.300 0.223 0.000 1.287 122 P CA -0.762 62.503 63.100 0.274 0.000 0.824 122 P CB 0.450 32.246 31.700 0.159 0.000 1.180 123 N N -0.882 117.919 118.700 0.168 0.000 2.347 123 N HA 0.051 4.797 4.740 0.010 0.000 0.253 123 N C 0.648 176.154 175.510 -0.008 0.000 1.274 123 N CA -0.536 52.472 53.050 -0.070 0.000 0.941 123 N CB 0.570 38.932 38.487 -0.207 0.000 1.200 123 N HN 0.392 nan 8.380 nan 0.000 0.514 124 E N -0.306 119.872 120.200 -0.038 0.000 2.396 124 E HA -0.163 4.193 4.350 0.010 0.000 0.200 124 E C 0.571 177.174 176.600 0.005 0.000 1.023 124 E CA 0.965 57.358 56.400 -0.012 0.000 0.857 124 E CB 0.087 29.774 29.700 -0.022 0.000 0.775 124 E HN 0.509 nan 8.360 nan 0.000 0.525 125 K N -1.189 119.218 120.400 0.012 0.000 2.404 125 K HA 0.087 4.413 4.320 0.010 0.000 0.194 125 K C 1.063 177.689 176.600 0.043 0.000 1.023 125 K CA 0.435 56.738 56.287 0.027 0.000 1.094 125 K CB 0.673 33.193 32.500 0.032 0.000 0.841 125 K HN 0.200 nan 8.250 nan 0.000 0.523 126 G N 1.822 110.653 108.800 0.052 0.000 2.184 126 G HA2 -0.308 3.658 3.960 0.010 0.000 0.264 126 G HA3 -0.308 3.658 3.960 0.010 0.000 0.264 126 G C -0.239 174.711 174.900 0.083 0.000 0.975 126 G CA 0.231 45.367 45.100 0.061 0.000 0.642 126 G HN 0.416 nan 8.290 nan 0.000 0.536 127 E N 0.695 120.958 120.200 0.106 0.000 2.319 127 E HA 0.546 4.902 4.350 0.010 0.000 0.268 127 E C 0.481 177.208 176.600 0.212 0.000 1.050 127 E CA 0.174 56.654 56.400 0.134 0.000 0.878 127 E CB 1.139 30.922 29.700 0.139 0.000 1.066 127 E HN 0.471 nan 8.360 nan 0.000 0.406 128 S N 0.439 116.236 115.700 0.163 0.000 2.578 128 S HA 0.506 4.982 4.470 0.010 0.000 0.301 128 S C 0.928 175.549 174.600 0.034 0.000 1.091 128 S CA -0.373 57.907 58.200 0.135 0.000 1.032 128 S CB 1.789 65.014 63.200 0.042 0.000 1.064 128 S HN 0.605 nan 8.310 nan 0.000 0.508 129 A N 2.204 124.861 122.820 -0.270 0.000 1.971 129 A HA -0.035 4.291 4.320 0.010 0.000 0.222 129 A C 2.041 179.521 177.584 -0.172 0.000 1.182 129 A CA 2.139 53.924 52.037 -0.420 0.000 0.649 129 A CB -1.708 16.819 19.000 -0.790 0.000 0.818 129 A HN 1.325 nan 8.150 nan 0.000 0.458 130 G N -1.536 107.192 108.800 -0.121 0.000 2.679 130 G HA2 -0.001 3.965 3.960 0.010 0.000 0.212 130 G HA3 -0.001 3.965 3.960 0.010 0.000 0.212 130 G C 0.899 175.783 174.900 -0.026 0.000 1.137 130 G CA 1.002 46.060 45.100 -0.069 0.000 0.787 130 G HN 0.549 nan 8.290 nan 0.000 0.534 131 D N 0.039 120.438 120.400 -0.000 0.000 2.431 131 D HA 0.084 4.730 4.640 0.010 0.000 0.235 131 D C 2.571 178.905 176.300 0.056 0.000 0.980 131 D CA -0.091 53.929 54.000 0.033 0.000 0.912 131 D CB 0.126 40.957 40.800 0.051 0.000 1.056 131 D HN 0.250 nan 8.370 nan 0.000 0.494 132 L N 0.467 121.736 121.223 0.077 0.000 1.988 132 L HA -0.001 4.345 4.340 0.010 0.000 0.207 132 L C 0.722 177.601 176.870 0.016 0.000 1.071 132 L CA 0.980 55.899 54.840 0.132 0.000 0.744 132 L CB -0.094 42.105 42.059 0.234 0.000 0.893 132 L HN -0.110 nan 8.230 nan 0.000 0.433 133 I N -0.660 119.819 120.570 -0.151 0.000 2.377 133 I HA 0.136 4.312 4.170 0.010 0.000 0.293 133 I C 0.110 176.170 176.117 -0.096 0.000 0.987 133 I CA -0.339 60.821 61.300 -0.234 0.000 1.185 133 I CB 1.616 39.378 38.000 -0.396 0.000 1.341 133 I HN 0.059 nan 8.210 nan 0.000 0.455 134 Q N 7.815 127.587 119.800 -0.046 0.000 2.293 134 Q HA 0.314 4.660 4.340 0.010 0.000 0.263 134 Q C -2.383 173.609 176.000 -0.013 0.000 1.002 134 Q CA -1.279 54.514 55.803 -0.017 0.000 0.910 134 Q CB 0.775 29.515 28.738 0.004 0.000 1.185 134 Q HN 0.305 nan 8.270 nan 0.000 0.401 135 P HA -0.021 nan 4.420 nan 0.000 0.267 135 P C -1.154 176.168 177.300 0.037 0.000 1.200 135 P CA 0.118 63.220 63.100 0.004 0.000 0.772 135 P CB 0.601 32.292 31.700 -0.014 0.000 0.855 136 A N 3.044 125.907 122.820 0.072 0.000 2.540 136 A HA 0.037 4.363 4.320 0.010 0.000 0.239 136 A C 0.237 177.867 177.584 0.076 0.000 1.061 136 A CA 0.206 52.318 52.037 0.125 0.000 0.758 136 A CB -0.638 18.465 19.000 0.173 0.000 0.991 136 A HN 0.614 nan 8.150 nan 0.000 0.502 137 N N 0.596 119.346 118.700 0.083 0.000 2.498 137 N HA 0.527 5.273 4.740 0.010 0.000 0.287 137 N C -0.938 174.599 175.510 0.044 0.000 1.097 137 N CA -0.301 52.780 53.050 0.051 0.000 0.973 137 N CB 1.139 39.654 38.487 0.047 0.000 1.153 137 N HN 0.594 nan 8.380 nan 0.000 0.472 138 I N 2.552 123.143 120.570 0.034 0.000 2.433 138 I HA 0.375 4.551 4.170 0.010 0.000 0.292 138 I C -2.260 173.879 176.117 0.036 0.000 1.001 138 I CA -2.169 59.159 61.300 0.047 0.000 1.119 138 I CB 1.948 39.977 38.000 0.049 0.000 1.289 138 I HN 0.246 nan 8.210 nan 0.000 0.438 139 P HA 0.155 nan 4.420 nan 0.000 0.274 139 P C -0.236 177.091 177.300 0.046 0.000 1.246 139 P CA -0.275 62.845 63.100 0.034 0.000 0.795 139 P CB 0.969 32.675 31.700 0.011 0.000 1.006 140 D N -1.338 119.100 120.400 0.062 0.000 2.305 140 D HA -0.046 4.600 4.640 0.010 0.000 0.206 140 D C 0.151 176.529 176.300 0.129 0.000 0.974 140 D CA 1.310 55.354 54.000 0.074 0.000 0.871 140 D CB 0.040 40.878 40.800 0.063 0.000 0.947 140 D HN 0.459 nan 8.370 nan 0.000 0.516 141 H N 0.272 119.353 119.070 0.018 0.000 2.727 141 H HA 0.418 4.980 4.556 0.009 0.000 0.330 141 H C -1.157 174.182 175.328 0.019 0.000 0.986 141 H CA -0.536 55.522 56.048 0.017 0.000 1.251 141 H CB 0.167 29.939 29.762 0.016 0.000 1.493 141 H HN -0.224 nan 8.280 nan 0.000 0.515 142 I N 4.677 125.086 120.570 -0.269 0.000 2.354 142 I HA 0.196 4.372 4.170 0.010 0.000 0.286 142 I C -0.587 175.324 176.117 -0.342 0.000 1.007 142 I CA -0.572 60.556 61.300 -0.286 0.000 1.167 142 I CB 1.361 39.309 38.000 -0.087 0.000 1.320 142 I HN 0.613 nan 8.210 nan 0.000 0.458 143 D N 7.646 127.814 120.400 -0.386 0.000 2.381 143 D HA 0.570 5.216 4.640 0.010 0.000 0.235 143 D C -0.918 175.337 176.300 -0.075 0.000 1.068 143 D CA -0.206 53.674 54.000 -0.200 0.000 0.832 143 D CB 1.175 41.873 40.800 -0.170 0.000 1.101 143 D HN 0.330 nan 8.370 nan 0.000 0.515 144 I N 3.136 123.665 120.570 -0.069 0.000 2.406 144 I HA 0.652 4.828 4.170 0.010 0.000 0.290 144 I C -0.188 175.902 176.117 -0.045 0.000 0.999 144 I CA -0.690 60.581 61.300 -0.049 0.000 1.124 144 I CB 1.907 39.769 38.000 -0.230 0.000 1.289 144 I HN 0.453 nan 8.210 nan 0.000 0.441 145 A N 5.970 128.782 122.820 -0.013 0.000 2.413 145 A HA 0.653 4.979 4.320 0.010 0.000 0.307 145 A C -0.651 176.927 177.584 -0.010 0.000 1.087 145 A CA -0.871 51.155 52.037 -0.018 0.000 0.750 145 A CB 1.149 20.146 19.000 -0.005 0.000 1.296 145 A HN 0.639 nan 8.150 nan 0.000 0.423 146 K N 0.330 120.738 120.400 0.012 0.000 2.448 146 K HA 0.369 4.695 4.320 0.010 0.000 0.278 146 K C 1.115 177.797 176.600 0.137 0.000 1.009 146 K CA 1.217 57.562 56.287 0.097 0.000 0.995 146 K CB 0.356 32.934 32.500 0.131 0.000 0.917 146 K HN 1.561 nan 8.250 nan 0.000 0.481 147 G N 2.356 111.301 108.800 0.241 0.000 2.241 147 G HA2 -0.220 3.746 3.960 0.010 0.000 0.244 147 G HA3 -0.220 3.746 3.960 0.010 0.000 0.244 147 G C -0.127 174.796 174.900 0.038 0.000 0.998 147 G CA -0.131 45.097 45.100 0.214 0.000 0.621 147 G HN 0.652 nan 8.290 nan 0.000 0.519 148 D N 1.409 121.758 120.400 -0.086 0.000 2.449 148 D HA 0.416 5.061 4.640 0.010 0.000 0.236 148 D C 0.581 176.585 176.300 -0.493 0.000 1.149 148 D CA 0.540 54.344 54.000 -0.326 0.000 0.878 148 D CB 0.585 41.108 40.800 -0.461 0.000 1.198 148 D HN 0.116 nan 8.370 nan 0.000 0.446 149 K N 2.238 122.320 120.400 -0.530 0.000 2.235 149 K HA 0.370 4.696 4.320 0.010 0.000 0.266 149 K C -0.854 175.469 176.600 -0.460 0.000 0.980 149 K CA -0.569 55.493 56.287 -0.376 0.000 0.849 149 K CB 1.216 33.642 32.500 -0.124 0.000 1.098 149 K HN 0.349 nan 8.250 nan 0.000 0.445 150 Y N -0.966 119.340 120.300 0.009 0.000 2.638 150 Y HA 0.353 4.908 4.550 0.009 0.000 0.339 150 Y C 0.193 176.095 175.900 0.003 0.000 1.084 150 Y CA -1.099 57.005 58.100 0.007 0.000 1.068 150 Y CB 1.831 40.282 38.460 -0.015 0.000 1.294 150 Y HN 0.335 nan 8.280 nan 0.000 0.480 151 S N 1.565 117.402 115.700 0.228 0.000 2.501 151 S HA 0.663 5.139 4.470 0.010 0.000 0.301 151 S C -1.288 173.401 174.600 0.148 0.000 1.096 151 S CA -0.737 57.556 58.200 0.154 0.000 1.063 151 S CB 1.333 64.626 63.200 0.155 0.000 1.042 151 S HN 0.551 nan 8.310 nan 0.000 0.494 152 L N 4.019 125.293 121.223 0.086 0.000 2.319 152 L HA 0.581 4.927 4.340 0.010 0.000 0.281 152 L C -1.709 175.218 176.870 0.096 0.000 1.005 152 L CA -0.740 54.139 54.840 0.064 0.000 0.828 152 L CB 0.501 42.525 42.059 -0.059 0.000 1.227 152 L HN 0.586 nan 8.230 nan 0.000 0.415 153 L N 5.851 127.172 121.223 0.163 0.000 2.272 153 L HA 0.834 5.180 4.340 0.010 0.000 0.289 153 L C 0.398 177.319 176.870 0.085 0.000 1.032 153 L CA -0.326 54.572 54.840 0.097 0.000 0.810 153 L CB 1.270 43.390 42.059 0.101 0.000 1.205 153 L HN 0.765 nan 8.230 nan 0.000 0.422 154 G N 1.420 110.207 108.800 -0.022 0.000 2.600 154 G HA2 0.470 4.436 3.960 0.010 0.000 0.293 154 G HA3 0.470 4.436 3.960 0.010 0.000 0.293 154 G C -2.029 172.773 174.900 -0.164 0.000 1.408 154 G CA -0.407 44.705 45.100 0.020 0.000 0.782 154 G HN 0.234 nan 8.290 nan 0.000 0.482 155 Y N 0.653 121.041 120.300 0.146 0.000 2.931 155 Y HA 0.394 4.950 4.550 0.010 0.000 0.330 155 Y C -2.149 173.856 175.900 0.176 0.000 1.115 155 Y CA -2.154 56.045 58.100 0.166 0.000 1.283 155 Y CB 1.654 40.199 38.460 0.142 0.000 1.215 155 Y HN 0.088 nan 8.280 nan 0.000 0.534 156 P HA -0.015 nan 4.420 nan 0.000 0.269 156 P C -0.018 177.408 177.300 0.210 0.000 1.263 156 P CA 0.056 63.246 63.100 0.150 0.000 0.813 156 P CB -0.060 31.748 31.700 0.179 0.000 0.868 157 Y N 2.205 122.599 120.300 0.157 0.000 2.511 157 Y HA 0.145 4.700 4.550 0.010 0.000 0.279 157 Y C 1.268 177.239 175.900 0.119 0.000 1.157 157 Y CA 0.414 58.577 58.100 0.105 0.000 1.300 157 Y CB -1.031 37.429 38.460 -0.000 0.000 1.052 157 Y HN 0.102 nan 8.280 nan 0.000 0.529 158 N N 0.009 118.737 118.700 0.047 0.000 2.207 158 N HA -0.156 4.590 4.740 0.010 0.000 0.182 158 N C 1.429 177.048 175.510 0.182 0.000 1.020 158 N CA 1.415 54.539 53.050 0.122 0.000 0.858 158 N CB -0.793 37.714 38.487 0.033 0.000 0.991 158 N HN 0.445 nan 8.380 nan 0.000 0.427 159 Y N 1.125 121.460 120.300 0.059 0.000 2.090 159 Y HA 0.067 4.622 4.550 0.009 0.000 0.274 159 Y C 0.634 176.600 175.900 0.109 0.000 1.110 159 Y CA 1.038 59.163 58.100 0.042 0.000 1.092 159 Y CB -0.149 38.285 38.460 -0.044 0.000 0.992 159 Y HN -0.160 nan 8.280 nan 0.000 0.479 160 S N 0.570 116.430 115.700 0.267 0.000 2.664 160 S HA 0.645 5.121 4.470 0.010 0.000 0.262 160 S C -0.923 173.901 174.600 0.372 0.000 1.229 160 S CA -0.585 57.788 58.200 0.288 0.000 1.151 160 S CB -0.025 63.474 63.200 0.498 0.000 1.054 160 S HN 0.611 nan 8.310 nan 0.000 0.483 161 A N 2.843 125.857 122.820 0.322 0.000 2.546 161 A HA 0.398 4.724 4.320 0.010 0.000 0.243 161 A C 0.183 178.029 177.584 0.437 0.000 1.063 161 A CA 0.679 52.873 52.037 0.263 0.000 0.757 161 A CB -0.660 18.466 19.000 0.210 0.000 0.991 161 A HN 1.188 nan 8.150 nan 0.000 0.503 162 Y N 0.135 120.663 120.300 0.381 0.000 4.798 162 Y HA -0.240 4.316 4.550 0.009 0.000 0.237 162 Y C 0.737 176.919 175.900 0.470 0.000 1.017 162 Y CA 0.916 59.257 58.100 0.402 0.000 2.010 162 Y CB -2.370 36.332 38.460 0.403 0.000 1.582 162 Y HN 0.602 nan 8.280 nan 0.000 0.621 163 S N 0.389 116.400 115.700 0.518 0.000 2.475 163 S HA 0.639 5.115 4.470 0.010 0.000 0.298 163 S C -0.377 174.191 174.600 -0.054 0.000 1.119 163 S CA -0.862 57.502 58.200 0.273 0.000 1.085 163 S CB 2.253 65.677 63.200 0.374 0.000 1.028 163 S HN 0.248 nan 8.310 nan 0.000 0.489 164 L N 3.968 124.876 121.223 -0.524 0.000 2.278 164 L HA 0.435 4.781 4.340 0.010 0.000 0.287 164 L C -1.554 174.819 176.870 -0.827 0.000 1.072 164 L CA 0.090 54.439 54.840 -0.819 0.000 0.819 164 L CB -0.409 41.244 42.059 -0.675 0.000 1.176 164 L HN 0.609 nan 8.230 nan 0.000 0.435 165 Y N 3.272 123.274 120.300 -0.496 0.000 2.409 165 Y HA 0.444 5.001 4.550 0.011 0.000 0.339 165 Y C -0.032 175.686 175.900 -0.303 0.000 1.033 165 Y CA -0.343 57.495 58.100 -0.436 0.000 1.094 165 Y CB 1.672 39.879 38.460 -0.422 0.000 1.210 165 Y HN 0.546 nan 8.280 nan 0.000 0.456 166 Q N 2.205 121.917 119.800 -0.147 0.000 2.325 166 Q HA 0.505 4.851 4.340 0.010 0.000 0.262 166 Q C -1.358 174.685 176.000 0.071 0.000 0.968 166 Q CA -0.473 55.311 55.803 -0.032 0.000 0.877 166 Q CB 1.001 29.716 28.738 -0.038 0.000 1.253 166 Q HN 0.683 nan 8.270 nan 0.000 0.448 167 S N 3.587 119.371 115.700 0.140 0.000 2.451 167 S HA 0.236 4.712 4.470 0.010 0.000 0.301 167 S C -0.961 173.702 174.600 0.105 0.000 1.116 167 S CA -0.621 57.703 58.200 0.207 0.000 1.093 167 S CB 1.593 64.895 63.200 0.170 0.000 1.017 167 S HN 0.693 nan 8.310 nan 0.000 0.482 168 Q N 3.406 123.273 119.800 0.112 0.000 2.261 168 Q HA 0.567 4.913 4.340 0.010 0.000 0.252 168 Q C -0.772 175.219 176.000 -0.015 0.000 0.915 168 Q CA -0.482 55.362 55.803 0.068 0.000 0.915 168 Q CB 0.534 29.332 28.738 0.101 0.000 1.204 168 Q HN 0.800 nan 8.270 nan 0.000 0.421 169 I N -0.188 120.356 120.570 -0.042 0.000 2.785 169 I HA 0.630 4.806 4.170 0.010 0.000 0.302 169 I C -1.184 174.920 176.117 -0.021 0.000 1.069 169 I CA -0.934 60.310 61.300 -0.094 0.000 1.045 169 I CB 2.286 40.110 38.000 -0.294 0.000 1.236 169 I HN 0.632 nan 8.210 nan 0.000 0.429 170 E N 5.575 125.817 120.200 0.070 0.000 2.191 170 E HA 0.366 4.722 4.350 0.010 0.000 0.263 170 E C -1.027 175.668 176.600 0.158 0.000 0.881 170 E CA -0.993 55.488 56.400 0.135 0.000 0.757 170 E CB 1.318 31.198 29.700 0.300 0.000 1.147 170 E HN 0.557 nan 8.360 nan 0.000 0.414 171 M N 4.893 124.554 119.600 0.101 0.000 2.269 171 M HA 0.059 4.544 4.480 0.010 0.000 0.350 171 M C 0.329 176.708 176.300 0.132 0.000 1.429 171 M CA 0.394 55.763 55.300 0.114 0.000 1.063 171 M CB -0.100 32.521 32.600 0.036 0.000 1.841 171 M HN 0.704 nan 8.290 nan 0.000 0.455 172 F N 3.707 123.536 119.950 -0.201 0.000 2.343 172 F HA 0.170 4.703 4.527 0.009 0.000 0.286 172 F C 1.036 176.793 175.800 -0.072 0.000 1.057 172 F CA 0.985 58.821 58.000 -0.274 0.000 1.365 172 F CB 0.302 38.906 39.000 -0.660 0.000 1.114 172 F HN 0.508 nan 8.300 nan 0.000 0.545 173 N N 0.263 118.797 118.700 -0.277 0.000 2.625 173 N HA 0.152 4.898 4.740 0.010 0.000 0.276 173 N C -0.031 175.371 175.510 -0.179 0.000 1.326 173 N CA 0.816 53.685 53.050 -0.301 0.000 0.816 173 N CB -0.537 37.817 38.487 -0.222 0.000 1.213 173 N HN 0.197 nan 8.380 nan 0.000 0.393 174 D N -2.301 117.998 120.400 -0.168 0.000 2.539 174 D HA 0.222 4.868 4.640 0.010 0.000 0.232 174 D C 0.201 176.373 176.300 -0.213 0.000 1.256 174 D CA -0.110 53.768 54.000 -0.203 0.000 0.810 174 D CB 0.159 40.876 40.800 -0.138 0.000 1.090 174 D HN 0.266 nan 8.370 nan 0.000 0.519 175 S N -1.683 113.966 115.700 -0.085 0.000 2.583 175 S HA 0.127 4.602 4.470 0.010 0.000 0.264 175 S C 0.277 174.911 174.600 0.058 0.000 1.008 175 S CA -0.484 57.801 58.200 0.142 0.000 1.435 175 S CB 0.189 63.469 63.200 0.132 0.000 1.236 175 S HN 0.082 nan 8.310 nan 0.000 0.669 176 Q N 0.621 120.367 119.800 -0.091 0.000 2.345 176 Q HA 0.729 5.075 4.340 0.010 0.000 0.268 176 Q C -1.675 174.143 176.000 -0.303 0.000 1.054 176 Q CA -0.970 54.644 55.803 -0.315 0.000 0.835 176 Q CB 2.197 30.857 28.738 -0.131 0.000 1.339 176 Q HN 0.557 nan 8.270 nan 0.000 0.447 177 Y N -1.665 118.538 120.300 -0.162 0.000 2.656 177 Y HA 0.589 5.146 4.550 0.011 0.000 0.334 177 Y C -1.592 174.003 175.900 -0.509 0.000 1.179 177 Y CA -1.725 56.170 58.100 -0.342 0.000 1.050 177 Y CB 0.445 38.855 38.460 -0.083 0.000 1.308 177 Y HN 0.370 nan 8.280 nan 0.000 0.456 178 F N 1.285 121.259 119.950 0.040 0.000 2.385 178 F HA 0.834 5.367 4.527 0.009 0.000 0.336 178 F C 0.815 176.366 175.800 -0.414 0.000 1.100 178 F CA 0.031 57.925 58.000 -0.177 0.000 1.116 178 F CB 1.607 40.527 39.000 -0.133 0.000 1.166 178 F HN 0.951 nan 8.300 nan 0.000 0.511 179 G N 1.224 109.634 108.800 -0.651 0.000 2.340 179 G HA2 0.256 4.222 3.960 0.010 0.000 0.300 179 G HA3 0.256 4.222 3.960 0.010 0.000 0.300 179 G C -2.574 172.013 174.900 -0.521 0.000 1.488 179 G CA -1.055 43.510 45.100 -0.891 0.000 0.878 179 G HN 0.486 nan 8.290 nan 0.000 0.618 180 Y N 1.413 121.502 120.300 -0.353 0.000 2.316 180 Y HA 0.659 5.215 4.550 0.009 0.000 0.331 180 Y C 0.671 176.468 175.900 -0.171 0.000 1.083 180 Y CA 0.565 58.566 58.100 -0.167 0.000 1.206 180 Y CB 1.506 39.806 38.460 -0.266 0.000 1.195 180 Y HN 0.939 nan 8.280 nan 0.000 0.497 181 T N 2.643 116.644 114.554 -0.922 0.000 2.894 181 T HA 0.633 4.989 4.350 0.010 0.000 0.309 181 T C -1.042 173.234 174.700 -0.708 0.000 1.208 181 T CA -1.019 60.694 62.100 -0.645 0.000 1.016 181 T CB 2.194 70.765 68.868 -0.495 0.000 1.192 181 T HN 0.691 nan 8.240 nan 0.000 0.491 182 E N 0.207 120.168 120.200 -0.398 0.000 2.404 182 E HA 0.500 4.856 4.350 0.010 0.000 0.264 182 E C 1.224 177.722 176.600 -0.170 0.000 0.946 182 E CA -1.127 55.104 56.400 -0.282 0.000 0.806 182 E CB 2.072 31.634 29.700 -0.229 0.000 1.334 182 E HN 0.447 nan 8.360 nan 0.000 0.429 183 V N -0.437 119.354 119.914 -0.205 0.000 2.490 183 V HA -0.143 3.983 4.120 0.010 0.000 0.250 183 V C 1.848 177.961 176.094 0.031 0.000 1.061 183 V CA 2.060 64.320 62.300 -0.067 0.000 1.064 183 V CB -1.121 30.675 31.823 -0.044 0.000 0.670 183 V HN 0.876 nan 8.190 nan 0.000 0.461 184 G N 0.227 108.934 108.800 -0.156 0.000 2.509 184 G HA2 -0.206 3.760 3.960 0.010 0.000 0.218 184 G HA3 -0.206 3.760 3.960 0.010 0.000 0.218 184 G C 1.257 176.277 174.900 0.200 0.000 1.124 184 G CA 0.734 45.935 45.100 0.169 0.000 0.776 184 G HN 0.609 nan 8.290 nan 0.000 0.547 185 N N 0.291 119.055 118.700 0.107 0.000 2.550 185 N HA 0.041 4.787 4.740 0.010 0.000 0.186 185 N C 0.633 176.308 175.510 0.276 0.000 1.110 185 N CA -0.052 53.063 53.050 0.109 0.000 0.912 185 N CB 0.151 38.550 38.487 -0.146 0.000 0.968 185 N HN 0.028 nan 8.380 nan 0.000 0.448 186 S N -0.124 115.769 115.700 0.322 0.000 2.555 186 S HA 0.254 4.730 4.470 0.010 0.000 0.293 186 S C 1.296 176.006 174.600 0.182 0.000 1.248 186 S CA 0.665 59.044 58.200 0.299 0.000 1.096 186 S CB 0.226 63.573 63.200 0.245 0.000 0.881 186 S HN 0.601 nan 8.310 nan 0.000 0.498 187 G N 3.105 111.997 108.800 0.154 0.000 2.179 187 G HA2 -0.229 3.737 3.960 0.010 0.000 0.220 187 G HA3 -0.229 3.737 3.960 0.010 0.000 0.220 187 G C 0.189 175.180 174.900 0.153 0.000 0.990 187 G CA -0.095 45.074 45.100 0.116 0.000 0.646 187 G HN 0.695 nan 8.290 nan 0.000 0.517 188 S N 0.872 116.687 115.700 0.191 0.000 2.549 188 S HA 0.488 4.964 4.470 0.010 0.000 0.286 188 S C 0.960 175.615 174.600 0.092 0.000 1.314 188 S CA 0.370 58.672 58.200 0.170 0.000 1.062 188 S CB 1.315 64.595 63.200 0.132 0.000 0.865 188 S HN 1.291 nan 8.310 nan 0.000 0.498 189 G N 1.573 110.451 108.800 0.130 0.000 2.372 189 G HA2 0.527 4.493 3.960 0.010 0.000 0.283 189 G HA3 0.527 4.493 3.960 0.010 0.000 0.283 189 G C -0.680 174.156 174.900 -0.106 0.000 1.177 189 G CA -0.543 44.518 45.100 -0.065 0.000 0.842 189 G HN 0.528 nan 8.290 nan 0.000 0.503 190 I N 1.804 122.122 120.570 -0.420 0.000 2.312 190 I HA 0.402 4.577 4.170 0.010 0.000 0.290 190 I C -0.594 175.250 176.117 -0.455 0.000 1.008 190 I CA -0.446 60.678 61.300 -0.293 0.000 1.226 190 I CB 0.926 38.706 38.000 -0.367 0.000 1.371 190 I HN 0.207 nan 8.210 nan 0.000 0.468 191 F N 4.524 124.401 119.950 -0.122 0.000 2.523 191 F HA 0.513 5.047 4.527 0.012 0.000 0.329 191 F C 0.716 176.485 175.800 -0.052 0.000 1.061 191 F CA -0.826 57.110 58.000 -0.106 0.000 0.967 191 F CB 1.117 40.071 39.000 -0.077 0.000 1.218 191 F HN 0.552 nan 8.300 nan 0.000 0.480 192 N N 0.629 119.404 118.700 0.124 0.000 2.604 192 N HA 0.403 5.149 4.740 0.010 0.000 0.297 192 N C 0.558 176.170 175.510 0.170 0.000 1.266 192 N CA -0.856 52.296 53.050 0.169 0.000 0.961 192 N CB 1.125 39.652 38.487 0.067 0.000 1.166 192 N HN 0.507 nan 8.380 nan 0.000 0.601 193 L N -0.224 121.093 121.223 0.156 0.000 2.042 193 L HA -0.169 4.177 4.340 0.010 0.000 0.210 193 L C 1.942 178.856 176.870 0.073 0.000 1.076 193 L CA 1.694 56.596 54.840 0.104 0.000 0.749 193 L CB -0.554 41.557 42.059 0.087 0.000 0.893 193 L HN 0.659 nan 8.230 nan 0.000 0.432 194 K N -0.118 120.325 120.400 0.071 0.000 2.574 194 K HA -0.008 4.318 4.320 0.010 0.000 0.193 194 K C 1.170 177.801 176.600 0.052 0.000 1.035 194 K CA 0.576 56.895 56.287 0.053 0.000 0.982 194 K CB -0.178 32.351 32.500 0.050 0.000 0.795 194 K HN 0.505 nan 8.250 nan 0.000 0.491 195 G N 2.131 110.976 108.800 0.074 0.000 2.148 195 G HA2 -0.304 3.662 3.960 0.010 0.000 0.254 195 G HA3 -0.304 3.662 3.960 0.010 0.000 0.254 195 G C -0.440 174.603 174.900 0.238 0.000 0.981 195 G CA 0.396 45.545 45.100 0.083 0.000 0.670 195 G HN 0.542 nan 8.290 nan 0.000 0.528 196 E N 0.249 120.556 120.200 0.177 0.000 2.216 196 E HA 0.608 4.964 4.350 0.010 0.000 0.279 196 E C 0.341 176.909 176.600 -0.052 0.000 0.997 196 E CA -1.179 55.291 56.400 0.116 0.000 0.817 196 E CB 1.938 31.666 29.700 0.046 0.000 1.096 196 E HN 0.198 nan 8.360 nan 0.000 0.393 197 L N 4.435 125.522 121.223 -0.227 0.000 2.534 197 L HA 0.006 4.352 4.340 0.010 0.000 0.271 197 L C 0.781 177.419 176.870 -0.387 0.000 1.178 197 L CA 0.465 54.942 54.840 -0.606 0.000 0.907 197 L CB 0.213 42.047 42.059 -0.376 0.000 1.164 197 L HN 0.786 nan 8.230 nan 0.000 0.482 198 I N 0.826 121.031 120.570 -0.608 0.000 4.338 198 I HA 0.534 4.710 4.170 0.010 0.000 0.329 198 I C 0.359 175.838 176.117 -1.063 0.000 1.378 198 I CA -0.113 60.848 61.300 -0.564 0.000 1.170 198 I CB 0.875 38.645 38.000 -0.383 0.000 1.206 198 I HN 0.549 nan 8.210 nan 0.000 0.432 199 G N 2.270 110.191 108.800 -1.465 0.000 2.328 199 G HA2 0.485 4.451 3.960 0.010 0.000 0.295 199 G HA3 0.485 4.451 3.960 0.010 0.000 0.295 199 G C -1.811 172.457 174.900 -1.054 0.000 1.413 199 G CA -0.473 43.606 45.100 -1.702 0.000 0.817 199 G HN 0.416 nan 8.290 nan 0.000 0.546 200 I N -1.945 118.189 120.570 -0.727 0.000 2.647 200 I HA 0.722 4.898 4.170 0.010 0.000 0.295 200 I C -0.409 175.580 176.117 -0.214 0.000 1.078 200 I CA -1.171 59.937 61.300 -0.320 0.000 1.048 200 I CB 2.271 40.209 38.000 -0.103 0.000 1.239 200 I HN 0.675 nan 8.210 nan 0.000 0.421 201 H N 3.633 122.631 119.070 -0.121 0.000 2.815 201 H HA 0.246 4.808 4.556 0.010 0.000 0.350 201 H C 0.408 175.762 175.328 0.045 0.000 1.080 201 H CA 1.043 57.097 56.048 0.011 0.000 1.433 201 H CB 1.509 31.308 29.762 0.062 0.000 1.432 201 H HN 0.753 nan 8.280 nan 0.000 0.592 202 S N 1.956 117.273 115.700 -0.638 0.000 2.979 202 S HA 0.474 4.950 4.470 0.010 0.000 0.243 202 S C 0.496 174.905 174.600 -0.320 0.000 1.036 202 S CA 0.482 58.506 58.200 -0.293 0.000 0.846 202 S CB 0.044 63.155 63.200 -0.149 0.000 0.806 202 S HN 1.040 nan 8.310 nan 0.000 0.568 203 G N 0.461 108.935 108.800 -0.544 0.000 2.364 203 G HA2 0.403 4.369 3.960 0.010 0.000 0.286 203 G HA3 0.403 4.369 3.960 0.010 0.000 0.286 203 G C -2.001 172.811 174.900 -0.147 0.000 1.241 203 G CA -0.751 44.210 45.100 -0.233 0.000 0.887 203 G HN 0.272 nan 8.290 nan 0.000 0.484 204 K N -0.308 120.043 120.400 -0.082 0.000 2.221 204 K HA 0.691 5.017 4.320 0.010 0.000 0.258 204 K C 0.043 176.591 176.600 -0.086 0.000 0.944 204 K CA 0.220 56.464 56.287 -0.072 0.000 0.823 204 K CB 1.841 34.315 32.500 -0.044 0.000 1.113 204 K HN 1.171 nan 8.250 nan 0.000 0.431 205 G N 0.673 109.419 108.800 -0.090 0.000 2.348 205 G HA2 0.493 4.459 3.960 0.010 0.000 0.296 205 G HA3 0.493 4.459 3.960 0.010 0.000 0.296 205 G C -0.266 174.593 174.900 -0.068 0.000 1.258 205 G CA -0.018 45.037 45.100 -0.075 0.000 0.868 205 G HN 0.896 nan 8.290 nan 0.000 0.488 206 G N -0.916 107.848 108.800 -0.060 0.000 2.562 206 G HA2 0.036 4.002 3.960 0.010 0.000 0.250 206 G HA3 0.036 4.002 3.960 0.010 0.000 0.250 206 G C 1.236 176.097 174.900 -0.066 0.000 1.269 206 G CA 1.249 46.316 45.100 -0.054 0.000 0.919 206 G HN 1.464 nan 8.290 nan 0.000 0.574 207 Q N 0.010 119.768 119.800 -0.070 0.000 1.928 207 Q HA -0.235 4.111 4.340 0.010 0.000 0.223 207 Q C 1.638 177.422 176.000 -0.361 0.000 1.042 207 Q CA 2.805 58.482 55.803 -0.210 0.000 0.892 207 Q CB -0.788 27.903 28.738 -0.078 0.000 1.001 207 Q HN 0.938 nan 8.270 nan 0.000 0.419 208 H N 0.189 119.261 119.070 0.004 0.000 2.502 208 H HA 0.285 4.847 4.556 0.010 0.000 0.268 208 H C -0.263 175.039 175.328 -0.042 0.000 1.177 208 H CA -0.236 55.799 56.048 -0.022 0.000 0.961 208 H CB -0.291 29.445 29.762 -0.044 0.000 1.737 208 H HN 0.335 nan 8.280 nan 0.000 0.569 209 N N 1.353 120.063 118.700 0.017 0.000 2.710 209 N HA -0.196 4.550 4.740 0.010 0.000 0.249 209 N C -0.664 174.830 175.510 -0.028 0.000 1.059 209 N CA 0.163 53.206 53.050 -0.012 0.000 0.720 209 N CB -0.589 37.895 38.487 -0.005 0.000 0.983 209 N HN 0.470 nan 8.380 nan 0.000 0.544 210 L N 0.219 121.409 121.223 -0.056 0.000 2.456 210 L HA 0.371 4.717 4.340 0.010 0.000 0.257 210 L C -1.698 175.061 176.870 -0.185 0.000 1.162 210 L CA -1.537 53.222 54.840 -0.136 0.000 0.808 210 L CB 0.250 42.150 42.059 -0.265 0.000 1.136 210 L HN -0.029 nan 8.230 nan 0.000 0.466 211 P HA 0.131 nan 4.420 nan 0.000 0.269 211 P C -0.974 175.990 177.300 -0.560 0.000 1.209 211 P CA 0.262 63.239 63.100 -0.203 0.000 0.776 211 P CB 0.682 32.379 31.700 -0.006 0.000 0.876 212 I N 1.285 121.608 120.570 -0.412 0.000 2.582 212 I HA 0.726 4.902 4.170 0.010 0.000 0.292 212 I C -0.209 175.765 176.117 -0.238 0.000 1.066 212 I CA -0.449 60.615 61.300 -0.393 0.000 1.053 212 I CB 1.884 39.754 38.000 -0.217 0.000 1.241 212 I HN 0.430 nan 8.210 nan 0.000 0.421 213 G N 5.227 114.011 108.800 -0.026 0.000 2.788 213 G HA2 0.633 4.599 3.960 0.010 0.000 0.293 213 G HA3 0.633 4.599 3.960 0.010 0.000 0.293 213 G C -1.665 173.167 174.900 -0.113 0.000 1.305 213 G CA -0.557 44.519 45.100 -0.040 0.000 1.005 213 G HN 0.391 nan 8.290 nan 0.000 0.496 214 V N 0.891 120.618 119.914 -0.312 0.000 2.313 214 V HA 0.389 4.515 4.120 0.010 0.000 0.278 214 V C -0.992 174.849 176.094 -0.422 0.000 1.017 214 V CA -0.490 61.695 62.300 -0.192 0.000 0.823 214 V CB 0.256 32.025 31.823 -0.089 0.000 1.010 214 V HN 0.459 nan 8.190 nan 0.000 0.443 215 F N 3.837 123.725 119.950 -0.103 0.000 2.385 215 F HA 0.491 5.023 4.527 0.009 0.000 0.336 215 F C 0.902 176.715 175.800 0.020 0.000 1.100 215 F CA -0.643 57.242 58.000 -0.192 0.000 1.116 215 F CB 1.088 39.997 39.000 -0.151 0.000 1.166 215 F HN 0.381 nan 8.300 nan 0.000 0.511 216 F N 0.762 120.705 119.950 -0.011 0.000 2.771 216 F HA -0.062 4.471 4.527 0.009 0.000 0.299 216 F C 1.728 177.494 175.800 -0.056 0.000 1.177 216 F CA 0.263 58.213 58.000 -0.083 0.000 1.450 216 F CB -1.557 37.373 39.000 -0.117 0.000 1.114 216 F HN 0.504 nan 8.300 nan 0.000 0.587 217 N N 0.295 119.091 118.700 0.159 0.000 2.398 217 N HA -0.056 4.690 4.740 0.010 0.000 0.188 217 N C 0.957 176.491 175.510 0.039 0.000 1.122 217 N CA -0.330 52.761 53.050 0.069 0.000 0.866 217 N CB 0.076 38.578 38.487 0.026 0.000 0.970 217 N HN 0.019 nan 8.380 nan 0.000 0.462 218 R N 2.407 122.933 120.500 0.043 0.000 2.316 218 R HA 0.108 4.454 4.340 0.010 0.000 0.314 218 R C -0.691 175.584 176.300 -0.042 0.000 1.069 218 R CA -0.321 55.778 56.100 -0.001 0.000 0.959 218 R CB 0.508 30.806 30.300 -0.003 0.000 0.987 218 R HN 0.073 nan 8.270 nan 0.000 0.446 219 K N 5.496 125.869 120.400 -0.046 0.000 2.326 219 K HA 0.193 4.519 4.320 0.010 0.000 0.275 219 K C 0.190 176.750 176.600 -0.067 0.000 1.018 219 K CA -0.153 56.091 56.287 -0.070 0.000 0.962 219 K CB 0.518 32.965 32.500 -0.089 0.000 0.953 219 K HN 0.631 nan 8.250 nan 0.000 0.475 220 I N -2.337 118.199 120.570 -0.058 0.000 3.133 220 I HA 0.428 4.603 4.170 0.010 0.000 0.311 220 I C -0.050 176.084 176.117 0.029 0.000 1.072 220 I CA -1.042 60.273 61.300 0.025 0.000 1.015 220 I CB 1.915 39.982 38.000 0.112 0.000 1.233 220 I HN 0.447 nan 8.210 nan 0.000 0.473 221 S N 1.393 117.191 115.700 0.164 0.000 2.562 221 S HA 0.236 4.712 4.470 0.010 0.000 0.275 221 S C 0.912 175.541 174.600 0.049 0.000 1.281 221 S CA -0.231 58.019 58.200 0.084 0.000 1.045 221 S CB 1.249 64.513 63.200 0.108 0.000 0.962 221 S HN 0.690 nan 8.310 nan 0.000 0.503 222 S N 3.169 118.877 115.700 0.013 0.000 2.407 222 S HA -0.146 4.330 4.470 0.010 0.000 0.235 222 S C 1.641 176.204 174.600 -0.062 0.000 1.036 222 S CA 1.453 59.665 58.200 0.020 0.000 1.013 222 S CB -0.709 62.536 63.200 0.076 0.000 0.820 222 S HN 0.748 nan 8.310 nan 0.000 0.476 223 L N 0.508 121.616 121.223 -0.191 0.000 2.079 223 L HA -0.121 4.225 4.340 0.010 0.000 0.210 223 L C 1.554 178.162 176.870 -0.436 0.000 1.081 223 L CA 1.834 56.446 54.840 -0.380 0.000 0.752 223 L CB -0.561 41.122 42.059 -0.626 0.000 0.896 223 L HN 0.330 nan 8.230 nan 0.000 0.433 224 Y N -1.966 118.329 120.300 -0.008 0.000 2.478 224 Y HA 0.284 4.839 4.550 0.010 0.000 0.261 224 Y C 1.599 177.469 175.900 -0.050 0.000 1.127 224 Y CA 0.131 58.197 58.100 -0.058 0.000 1.288 224 Y CB -0.570 37.905 38.460 0.025 0.000 1.084 224 Y HN 0.096 nan 8.280 nan 0.000 0.530 225 S N 0.303 116.068 115.700 0.109 0.000 2.510 225 S HA 0.062 4.538 4.470 0.010 0.000 0.279 225 S C 1.506 176.119 174.600 0.022 0.000 1.284 225 S CA -0.256 57.994 58.200 0.084 0.000 1.059 225 S CB 0.976 64.215 63.200 0.064 0.000 0.901 225 S HN 0.222 nan 8.310 nan 0.000 0.491 226 V N 3.641 123.563 119.914 0.013 0.000 2.469 226 V HA -0.110 4.016 4.120 0.010 0.000 0.251 226 V C 1.207 177.295 176.094 -0.009 0.000 1.064 226 V CA 2.490 64.783 62.300 -0.013 0.000 1.066 226 V CB -0.419 31.394 31.823 -0.016 0.000 0.667 226 V HN 1.021 nan 8.190 nan 0.000 0.461 227 D N -1.875 118.527 120.400 0.003 0.000 2.696 227 D HA 0.092 4.738 4.640 0.010 0.000 0.269 227 D C 0.330 176.637 176.300 0.013 0.000 1.319 227 D CA -0.416 53.586 54.000 0.004 0.000 0.826 227 D CB -0.907 39.897 40.800 0.006 0.000 1.086 227 D HN 0.392 nan 8.370 nan 0.000 0.481 228 N N 0.305 119.012 118.700 0.012 0.000 2.710 228 N HA -0.147 4.599 4.740 0.010 0.000 0.249 228 N C -0.615 174.929 175.510 0.057 0.000 1.059 228 N CA 1.003 54.068 53.050 0.025 0.000 0.720 228 N CB -1.421 37.075 38.487 0.014 0.000 0.983 228 N HN 0.359 nan 8.380 nan 0.000 0.544 229 T N 0.717 115.306 114.554 0.058 0.000 2.913 229 T HA 0.320 4.676 4.350 0.010 0.000 0.297 229 T C 0.151 174.922 174.700 0.120 0.000 1.029 229 T CA -0.241 61.909 62.100 0.083 0.000 1.104 229 T CB 0.845 69.745 68.868 0.054 0.000 0.964 229 T HN 0.209 nan 8.240 nan 0.000 0.532 230 F N 1.435 121.391 119.950 0.009 0.000 2.436 230 F HA 0.538 5.071 4.527 0.010 0.000 0.340 230 F C 0.952 176.762 175.800 0.016 0.000 1.113 230 F CA -0.303 57.704 58.000 0.011 0.000 1.022 230 F CB 0.732 39.734 39.000 0.004 0.000 1.128 230 F HN 0.773 nan 8.300 nan 0.000 0.466 231 G N 3.588 111.782 108.800 -1.010 0.000 2.249 231 G HA2 -0.288 3.678 3.960 0.010 0.000 0.273 231 G HA3 -0.288 3.678 3.960 0.010 0.000 0.273 231 G C -0.455 174.283 174.900 -0.271 0.000 1.036 231 G CA 0.372 45.011 45.100 -0.769 0.000 0.824 231 G HN 0.851 nan 8.290 nan 0.000 0.504 232 D N -0.106 120.192 120.400 -0.170 0.000 2.332 232 D HA 0.671 5.317 4.640 0.010 0.000 0.252 232 D C 1.302 177.561 176.300 -0.067 0.000 1.050 232 D CA 0.534 54.491 54.000 -0.071 0.000 0.970 232 D CB 0.956 41.740 40.800 -0.027 0.000 1.141 232 D HN 0.333 nan 8.370 nan 0.000 0.485 233 T N -0.691 113.837 114.554 -0.043 0.000 2.902 233 T HA 0.191 4.547 4.350 0.010 0.000 0.280 233 T C 1.583 176.233 174.700 -0.083 0.000 0.992 233 T CA -0.805 61.266 62.100 -0.049 0.000 1.015 233 T CB 0.721 69.579 68.868 -0.016 0.000 1.044 233 T HN 0.364 nan 8.240 nan 0.000 0.520 234 L N 0.986 122.125 121.223 -0.140 0.000 2.083 234 L HA 0.031 4.377 4.340 0.010 0.000 0.209 234 L C 2.612 179.289 176.870 -0.321 0.000 1.083 234 L CA 2.116 56.771 54.840 -0.308 0.000 0.752 234 L CB -1.248 40.587 42.059 -0.373 0.000 0.899 234 L HN 1.045 nan 8.230 nan 0.000 0.433 235 G N 0.087 108.766 108.800 -0.202 0.000 2.545 235 G HA2 -0.348 3.618 3.960 0.010 0.000 0.217 235 G HA3 -0.348 3.618 3.960 0.010 0.000 0.217 235 G C 1.249 176.053 174.900 -0.159 0.000 1.218 235 G CA 0.904 45.882 45.100 -0.204 0.000 0.787 235 G HN 0.397 nan 8.290 nan 0.000 0.571 236 N N 0.903 119.557 118.700 -0.076 0.000 2.137 236 N HA -0.119 4.627 4.740 0.010 0.000 0.190 236 N C 1.801 177.282 175.510 -0.048 0.000 1.017 236 N CA 1.542 54.565 53.050 -0.045 0.000 0.859 236 N CB -0.440 38.037 38.487 -0.017 0.000 1.002 236 N HN 0.413 nan 8.380 nan 0.000 0.428 237 D N 0.366 120.736 120.400 -0.049 0.000 2.149 237 D HA 0.028 4.673 4.640 0.010 0.000 0.201 237 D C 2.080 178.367 176.300 -0.021 0.000 0.972 237 D CA 0.388 54.389 54.000 0.003 0.000 0.835 237 D CB 0.050 40.910 40.800 0.100 0.000 0.966 237 D HN 0.143 nan 8.370 nan 0.000 0.476 238 L N 0.076 121.233 121.223 -0.110 0.000 2.093 238 L HA -0.095 4.251 4.340 0.010 0.000 0.208 238 L C 2.289 179.090 176.870 -0.116 0.000 1.085 238 L CA 1.003 55.750 54.840 -0.155 0.000 0.755 238 L CB -0.227 41.601 42.059 -0.385 0.000 0.904 238 L HN 0.020 nan 8.230 nan 0.000 0.435 239 K N -0.027 120.312 120.400 -0.101 0.000 2.211 239 K HA -0.149 4.177 4.320 0.010 0.000 0.203 239 K C 2.046 178.622 176.600 -0.040 0.000 1.050 239 K CA 0.981 57.231 56.287 -0.061 0.000 0.945 239 K CB -0.014 32.461 32.500 -0.043 0.000 0.732 239 K HN 0.266 nan 8.250 nan 0.000 0.451 240 K N 0.815 121.195 120.400 -0.034 0.000 2.062 240 K HA -0.052 4.274 4.320 0.010 0.000 0.205 240 K C 2.078 178.662 176.600 -0.026 0.000 1.051 240 K CA 1.055 57.330 56.287 -0.022 0.000 0.941 240 K CB 0.031 32.524 32.500 -0.011 0.000 0.719 240 K HN 0.093 nan 8.250 nan 0.000 0.440 241 R N 0.279 120.760 120.500 -0.032 0.000 2.189 241 R HA 0.005 4.351 4.340 0.010 0.000 0.218 241 R C 2.195 178.469 176.300 -0.043 0.000 1.074 241 R CA 0.895 56.972 56.100 -0.037 0.000 0.991 241 R CB -0.150 30.125 30.300 -0.041 0.000 0.883 241 R HN 0.146 nan 8.270 nan 0.000 0.457 242 A N 1.587 124.379 122.820 -0.047 0.000 1.874 242 A HA -0.104 4.222 4.320 0.010 0.000 0.214 242 A C 2.017 179.580 177.584 -0.035 0.000 1.189 242 A CA 0.899 52.908 52.037 -0.047 0.000 0.615 242 A CB -0.211 18.759 19.000 -0.049 0.000 0.830 242 A HN 0.111 nan 8.150 nan 0.000 0.443 243 K N -0.428 119.955 120.400 -0.028 0.000 2.209 243 K HA 0.004 4.330 4.320 0.010 0.000 0.204 243 K C 1.274 177.863 176.600 -0.019 0.000 1.048 243 K CA 0.929 57.204 56.287 -0.020 0.000 0.940 243 K CB -0.233 32.258 32.500 -0.015 0.000 0.729 243 K HN 0.489 nan 8.250 nan 0.000 0.451 244 L N 0.458 121.667 121.223 -0.022 0.000 2.591 244 L HA 0.023 4.369 4.340 0.010 0.000 0.228 244 L C 0.204 177.061 176.870 -0.023 0.000 1.133 244 L CA -0.160 54.668 54.840 -0.021 0.000 0.880 244 L CB 0.085 42.130 42.059 -0.022 0.000 1.033 244 L HN 0.024 nan 8.230 nan 0.000 0.450 245 D N 2.050 122.433 120.400 -0.027 0.000 2.380 245 D HA 0.244 4.890 4.640 0.010 0.000 0.230 245 D C -0.232 176.055 176.300 -0.022 0.000 1.154 245 D CA -0.109 53.874 54.000 -0.029 0.000 0.859 245 D CB 0.480 41.255 40.800 -0.041 0.000 1.045 245 D HN 0.213 nan 8.370 nan 0.000 0.495 246 K N 0.000 120.390 120.400 -0.016 0.000 2.780 246 K HA 0.000 4.326 4.320 0.010 0.000 0.191 246 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 246 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543