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 1mcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 S N -0.669 115.047 115.700 0.027 0.000 2.400 2 S HA 0.511 4.981 4.470 -0.000 0.000 0.329 2 S C -0.923 173.699 174.600 0.037 0.000 0.795 2 S CA -0.137 58.078 58.200 0.025 0.000 0.823 2 S CB 0.013 63.222 63.200 0.015 0.000 1.155 2 S HN 0.882 nan 8.310 nan 0.000 0.473 3 A N 3.485 126.328 122.820 0.039 0.000 2.650 3 A HA 0.568 4.888 4.320 -0.000 0.000 0.320 3 A C 0.161 177.769 177.584 0.040 0.000 1.466 3 A CA -0.340 51.728 52.037 0.052 0.000 1.099 3 A CB -0.380 18.654 19.000 0.056 0.000 1.136 3 A HN 0.700 nan 8.150 nan 0.000 0.532 4 L N 2.889 124.128 121.223 0.026 0.000 2.919 4 L HA -0.071 4.269 4.340 -0.000 0.000 0.289 4 L C 0.929 177.808 176.870 0.015 0.000 1.050 4 L CA 0.979 55.822 54.840 0.005 0.000 1.071 4 L CB -1.532 40.504 42.059 -0.038 0.000 1.499 4 L HN 0.697 nan 8.230 nan 0.000 0.443 5 T N 3.281 117.852 114.554 0.028 0.000 2.542 5 T HA -0.058 4.292 4.350 -0.000 0.000 0.246 5 T C 0.406 175.138 174.700 0.053 0.000 1.052 5 T CA 0.240 62.364 62.100 0.040 0.000 1.251 5 T CB -0.365 68.527 68.868 0.039 0.000 1.031 5 T HN 0.493 nan 8.240 nan 0.000 0.498 6 Q N 3.777 123.614 119.800 0.061 0.000 2.309 6 Q HA 0.404 4.744 4.340 -0.000 0.000 0.264 6 Q C -2.243 173.808 176.000 0.086 0.000 1.008 6 Q CA -2.328 53.529 55.803 0.090 0.000 0.853 6 Q CB 1.565 30.352 28.738 0.082 0.000 1.314 6 Q HN 0.350 nan 8.270 nan 0.000 0.448 7 P HA 0.068 nan 4.420 nan 0.000 0.271 7 P C -2.456 174.889 177.300 0.074 0.000 1.218 7 P CA -1.195 61.952 63.100 0.078 0.000 0.780 7 P CB 0.646 32.393 31.700 0.078 0.000 0.901 8 P HA 0.119 nan 4.420 nan 0.000 0.253 8 P C -0.076 177.256 177.300 0.053 0.000 1.459 8 P CA 0.304 63.435 63.100 0.052 0.000 0.908 8 P CB 0.353 32.080 31.700 0.046 0.000 1.470 9 S N -1.350 114.386 115.700 0.060 0.000 2.663 9 S HA 0.654 5.124 4.470 -0.000 0.000 0.264 9 S C -2.035 172.601 174.600 0.060 0.000 1.112 9 S CA 0.093 58.329 58.200 0.059 0.000 0.823 9 S CB 0.677 63.907 63.200 0.050 0.000 1.111 9 S HN 0.118 nan 8.310 nan 0.000 0.476 10 A N 1.941 124.794 122.820 0.056 0.000 1.677 10 A HA 0.467 4.787 4.320 -0.000 0.000 0.266 10 A C -0.760 176.847 177.584 0.040 0.000 1.270 10 A CA -0.189 51.872 52.037 0.040 0.000 0.989 10 A CB -0.462 18.556 19.000 0.031 0.000 1.101 10 A HN 1.172 nan 8.150 nan 0.000 0.456 11 S N 0.960 116.681 115.700 0.035 0.000 2.474 11 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 11 S C 0.681 175.292 174.600 0.019 0.000 1.227 11 S CA 0.096 58.317 58.200 0.036 0.000 1.050 11 S CB 1.463 64.686 63.200 0.038 0.000 0.939 11 S HN 1.595 nan 8.310 nan 0.000 0.490 12 G N 1.688 110.498 108.800 0.016 0.000 3.107 12 G HA2 0.759 4.719 3.960 -0.000 0.000 0.232 12 G HA3 0.759 4.719 3.960 -0.000 0.000 0.232 12 G C -1.046 173.854 174.900 0.000 0.000 1.339 12 G CA -0.911 44.187 45.100 -0.003 0.000 1.033 12 G HN 0.697 nan 8.290 nan 0.000 0.567 13 S N -1.082 114.610 115.700 -0.013 0.000 2.541 13 S HA 0.381 4.850 4.470 -0.000 0.000 0.271 13 S C -0.508 174.076 174.600 -0.027 0.000 1.133 13 S CA -0.614 57.577 58.200 -0.014 0.000 0.876 13 S CB 1.630 64.823 63.200 -0.011 0.000 1.105 13 S HN 0.562 nan 8.310 nan 0.000 0.470 14 L N 2.549 123.755 121.223 -0.029 0.000 2.700 14 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 14 L C 1.255 178.102 176.870 -0.039 0.000 1.176 14 L CA 0.565 55.383 54.840 -0.037 0.000 0.961 14 L CB -1.051 40.984 42.059 -0.040 0.000 1.249 14 L HN 1.153 nan 8.230 nan 0.000 0.487 15 G N 2.595 111.366 108.800 -0.048 0.000 2.368 15 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.290 15 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.290 15 G C -0.339 174.535 174.900 -0.044 0.000 1.098 15 G CA 0.519 45.590 45.100 -0.048 0.000 1.073 15 G HN 0.732 nan 8.290 nan 0.000 0.511 16 Q N -1.095 118.674 119.800 -0.051 0.000 2.860 16 Q HA 0.785 5.125 4.340 -0.000 0.000 0.401 16 Q C 0.339 176.298 176.000 -0.068 0.000 0.669 16 Q CA 0.136 55.910 55.803 -0.049 0.000 0.916 16 Q CB 1.078 29.794 28.738 -0.038 0.000 1.310 16 Q HN 1.073 nan 8.270 nan 0.000 0.394 17 S N -1.065 114.594 115.700 -0.069 0.000 2.752 17 S HA 0.782 5.251 4.470 -0.000 0.000 0.284 17 S C -1.536 173.010 174.600 -0.089 0.000 1.189 17 S CA -0.631 57.511 58.200 -0.097 0.000 0.835 17 S CB 1.684 64.823 63.200 -0.101 0.000 1.192 17 S HN 0.413 nan 8.310 nan 0.000 0.506 18 V N 0.807 120.649 119.914 -0.120 0.000 2.737 18 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 18 V C -1.365 174.635 176.094 -0.158 0.000 1.163 18 V CA 0.004 62.235 62.300 -0.115 0.000 0.925 18 V CB 2.036 33.798 31.823 -0.101 0.000 1.037 18 V HN 1.142 nan 8.190 nan 0.000 0.433 19 T N 7.024 121.501 114.554 -0.128 0.000 2.841 19 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 19 T C -0.492 174.137 174.700 -0.118 0.000 1.000 19 T CA -0.296 61.714 62.100 -0.150 0.000 0.977 19 T CB 1.211 70.014 68.868 -0.109 0.000 0.979 19 T HN 0.643 nan 8.240 nan 0.000 0.446 20 I N -0.525 119.945 120.570 -0.167 0.000 2.957 20 I HA 0.838 5.007 4.170 -0.000 0.000 0.310 20 I C -0.570 175.601 176.117 0.090 0.000 1.063 20 I CA -1.059 60.219 61.300 -0.037 0.000 1.033 20 I CB 2.324 40.303 38.000 -0.034 0.000 1.230 20 I HN 0.435 nan 8.210 nan 0.000 0.447 21 S N 1.632 117.480 115.700 0.247 0.000 2.542 21 S HA 0.506 4.976 4.470 -0.000 0.000 0.293 21 S C -1.070 173.735 174.600 0.342 0.000 1.089 21 S CA -0.569 57.801 58.200 0.283 0.000 0.961 21 S CB 1.831 65.121 63.200 0.150 0.000 1.062 21 S HN 0.770 nan 8.310 nan 0.000 0.483 22 c N 3.148 121.923 118.600 0.291 0.000 2.356 22 c HA 0.630 5.200 4.570 -0.000 0.000 0.324 22 c C -0.095 174.041 174.090 0.076 0.000 1.167 22 c CA -0.209 56.181 56.329 0.100 0.000 1.420 22 c CB -0.672 41.781 42.510 -0.094 0.000 2.036 22 c HN 0.900 nan 8.230 nan 0.000 0.435 23 T N 4.993 119.580 114.554 0.054 0.000 2.753 23 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 23 T C 0.714 175.431 174.700 0.028 0.000 0.981 23 T CA 0.052 62.180 62.100 0.046 0.000 0.956 23 T CB 1.278 70.174 68.868 0.048 0.000 0.936 23 T HN 0.906 nan 8.240 nan 0.000 0.463 24 G N 1.887 110.703 108.800 0.026 0.000 2.849 24 G HA2 0.753 4.713 3.960 -0.000 0.000 0.174 24 G HA3 0.753 4.713 3.960 -0.000 0.000 0.174 24 G C -0.656 174.254 174.900 0.018 0.000 1.370 24 G CA -0.504 44.608 45.100 0.020 0.000 1.040 24 G HN 0.649 nan 8.290 nan 0.000 0.582 25 T N -0.689 113.876 114.554 0.017 0.000 3.128 25 T HA 0.314 4.664 4.350 -0.000 0.000 0.363 25 T C -0.636 174.071 174.700 0.011 0.000 1.610 25 T CA -0.500 61.606 62.100 0.011 0.000 1.126 25 T CB 1.272 70.146 68.868 0.009 0.000 1.416 25 T HN 0.453 nan 8.240 nan 0.000 0.480 26 S N 2.327 118.024 115.700 -0.005 0.000 2.752 26 S HA 0.351 4.821 4.470 -0.000 0.000 0.329 26 S C 0.934 175.527 174.600 -0.011 0.000 1.204 26 S CA 0.694 58.878 58.200 -0.027 0.000 1.252 26 S CB -0.135 63.035 63.200 -0.049 0.000 1.053 26 S HN 0.808 nan 8.310 nan 0.000 0.533 27 S N 1.695 117.418 115.700 0.037 0.000 7.388 27 S HA -0.109 4.361 4.470 -0.000 0.000 0.037 27 S C -1.266 173.510 174.600 0.293 0.000 1.526 27 S CA -0.241 58.110 58.200 0.251 0.000 0.959 27 S CB -1.164 62.144 63.200 0.180 0.000 0.855 27 S HN 0.678 nan 8.310 nan 0.000 0.538 28 D N 3.465 123.936 120.400 0.117 0.000 2.506 28 D HA 0.335 4.975 4.640 -0.000 0.000 0.234 28 D C 1.736 178.084 176.300 0.081 0.000 1.143 28 D CA 1.030 55.072 54.000 0.071 0.000 0.871 28 D CB 0.108 40.924 40.800 0.027 0.000 1.190 28 D HN 0.486 nan 8.370 nan 0.000 0.459 29 V N 2.085 122.044 119.914 0.076 0.000 0.667 29 V HA -0.430 3.690 4.120 -0.000 0.000 0.092 29 V C 2.375 178.499 176.094 0.050 0.000 1.130 29 V CA 2.769 65.107 62.300 0.063 0.000 3.175 29 V CB -1.919 29.934 31.823 0.049 0.000 0.378 29 V HN 0.782 nan 8.190 nan 0.000 0.359 30 G N 0.196 109.012 108.800 0.026 0.000 2.574 30 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 30 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 30 G C 1.405 176.276 174.900 -0.048 0.000 1.173 30 G CA 2.001 47.097 45.100 -0.007 0.000 0.772 30 G HN 1.274 nan 8.290 nan 0.000 0.585 31 G N -0.372 108.392 108.800 -0.060 0.000 2.453 31 G HA2 0.151 4.111 3.960 -0.000 0.000 0.215 31 G HA3 0.151 4.111 3.960 -0.000 0.000 0.215 31 G C 0.468 175.129 174.900 -0.400 0.000 1.201 31 G CA 0.864 45.818 45.100 -0.245 0.000 0.784 31 G HN 0.425 nan 8.290 nan 0.000 0.545 32 Y N -1.762 118.510 120.300 -0.046 0.000 2.598 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 32 Y C 0.391 176.174 175.900 -0.195 0.000 1.038 32 Y CA -1.499 56.528 58.100 -0.120 0.000 1.100 32 Y CB 1.168 39.640 38.460 0.020 0.000 1.281 32 Y HN -0.078 nan 8.280 nan 0.000 0.488 33 N N -0.230 118.320 118.700 -0.250 0.000 2.322 33 N HA 0.078 4.817 4.740 -0.000 0.000 0.216 33 N C -1.343 174.069 175.510 -0.163 0.000 1.144 33 N CA 0.013 52.937 53.050 -0.211 0.000 0.830 33 N CB -0.127 38.232 38.487 -0.214 0.000 1.034 33 N HN 0.424 nan 8.380 nan 0.000 0.484 34 Y N 0.207 120.601 120.300 0.155 0.000 2.849 34 Y HA 0.313 4.863 4.550 -0.000 0.000 0.356 34 Y C 0.091 176.068 175.900 0.128 0.000 1.236 34 Y CA -1.150 57.029 58.100 0.131 0.000 1.508 34 Y CB 0.098 38.631 38.460 0.123 0.000 1.619 34 Y HN -0.190 nan 8.280 nan 0.000 0.513 35 V N 0.836 120.874 119.914 0.206 0.000 2.378 35 V HA 0.766 4.885 4.120 -0.000 0.000 0.288 35 V C -0.629 175.562 176.094 0.162 0.000 1.016 35 V CA -0.157 62.223 62.300 0.134 0.000 0.840 35 V CB 1.231 33.114 31.823 0.100 0.000 0.994 35 V HN 0.409 nan 8.190 nan 0.000 0.431 36 S N 5.571 121.347 115.700 0.126 0.000 2.542 36 S HA 0.743 5.213 4.470 -0.000 0.000 0.293 36 S C -1.528 173.183 174.600 0.184 0.000 1.089 36 S CA -0.476 57.843 58.200 0.197 0.000 0.961 36 S CB 1.587 64.884 63.200 0.162 0.000 1.062 36 S HN 0.819 nan 8.310 nan 0.000 0.483 37 W N 1.678 123.081 121.300 0.171 0.000 2.632 37 W HA 0.646 5.306 4.660 -0.000 0.000 0.328 37 W C -1.120 175.528 176.519 0.215 0.000 1.044 37 W CA -0.464 57.050 57.345 0.282 0.000 1.225 37 W CB 0.762 30.332 29.460 0.184 0.000 1.396 37 W HN 0.540 nan 8.180 nan 0.000 0.499 38 Y N 0.767 121.286 120.300 0.365 0.000 2.528 38 Y HA 0.440 4.990 4.550 -0.000 0.000 0.335 38 Y C -0.022 176.002 175.900 0.206 0.000 1.093 38 Y CA -1.984 56.263 58.100 0.244 0.000 1.134 38 Y CB 1.647 40.257 38.460 0.249 0.000 1.253 38 Y HN 0.299 nan 8.280 nan 0.000 0.478 39 Q N 2.419 122.306 119.800 0.146 0.000 2.464 39 Q HA 0.215 4.555 4.340 -0.000 0.000 0.256 39 Q C -1.417 174.444 176.000 -0.231 0.000 1.020 39 Q CA -0.544 55.099 55.803 -0.268 0.000 0.716 39 Q CB 1.210 29.694 28.738 -0.422 0.000 1.230 39 Q HN 0.845 nan 8.270 nan 0.000 0.494 40 Q N 3.827 123.543 119.800 -0.139 0.000 2.314 40 Q HA 0.218 4.557 4.340 -0.000 0.000 0.259 40 Q C -1.078 174.837 176.000 -0.141 0.000 0.951 40 Q CA -0.518 55.270 55.803 -0.025 0.000 0.909 40 Q CB 0.843 29.706 28.738 0.207 0.000 1.236 40 Q HN 0.576 nan 8.270 nan 0.000 0.444 41 H N 1.829 120.890 119.070 -0.016 0.000 2.505 41 H HA 0.270 4.826 4.556 -0.000 0.000 0.351 41 H C -0.281 175.049 175.328 0.005 0.000 1.151 41 H CA 0.047 56.081 56.048 -0.025 0.000 1.339 41 H CB 1.522 31.266 29.762 -0.031 0.000 1.483 41 H HN 0.846 nan 8.280 nan 0.000 0.558 42 A N 1.436 124.364 122.820 0.181 0.000 2.572 42 A HA 0.201 4.521 4.320 -0.000 0.000 0.256 42 A C 1.414 179.046 177.584 0.079 0.000 1.041 42 A CA 0.789 52.888 52.037 0.104 0.000 0.790 42 A CB -1.021 18.030 19.000 0.084 0.000 0.947 42 A HN 1.028 nan 8.150 nan 0.000 0.518 43 G N 1.744 110.585 108.800 0.067 0.000 2.341 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 43 G C 0.099 175.024 174.900 0.042 0.000 1.021 43 G CA 1.193 46.321 45.100 0.047 0.000 0.905 43 G HN 1.103 nan 8.290 nan 0.000 0.508 44 K N -0.848 119.586 120.400 0.056 0.000 2.409 44 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 44 K C 0.660 177.287 176.600 0.045 0.000 1.036 44 K CA -0.406 55.912 56.287 0.051 0.000 0.871 44 K CB 1.429 33.975 32.500 0.076 0.000 1.374 44 K HN 0.634 nan 8.250 nan 0.000 0.459 45 A N 1.788 124.629 122.820 0.036 0.000 2.406 45 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 45 A C -1.981 175.633 177.584 0.048 0.000 1.082 45 A CA -0.883 51.172 52.037 0.030 0.000 0.786 45 A CB -0.343 18.669 19.000 0.020 0.000 1.029 45 A HN 0.608 nan 8.150 nan 0.000 0.495 46 P HA -0.135 nan 4.420 nan 0.000 0.213 46 P C -0.455 176.914 177.300 0.115 0.000 1.176 46 P CA 1.597 64.776 63.100 0.131 0.000 0.919 46 P CB -0.151 31.679 31.700 0.216 0.000 0.791 47 K N -2.135 118.301 120.400 0.061 0.000 6.451 47 K HA -0.083 4.237 4.320 -0.000 0.000 0.695 47 K C -1.178 175.393 176.600 -0.048 0.000 1.739 47 K CA 0.031 56.314 56.287 -0.007 0.000 1.661 47 K CB -1.958 30.529 32.500 -0.023 0.000 1.886 47 K HN -0.128 nan 8.250 nan 0.000 0.334 48 V N 5.348 125.166 119.914 -0.161 0.000 2.432 48 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 48 V C 1.629 177.613 176.094 -0.185 0.000 1.046 48 V CA 0.393 62.480 62.300 -0.355 0.000 0.945 48 V CB 0.745 32.252 31.823 -0.527 0.000 0.992 48 V HN 0.708 nan 8.190 nan 0.000 0.471 49 I N 3.685 124.185 120.570 -0.117 0.000 3.196 49 I HA 0.435 4.605 4.170 -0.000 0.000 0.248 49 I C 0.624 176.766 176.117 0.043 0.000 1.105 49 I CA 0.541 61.796 61.300 -0.075 0.000 1.482 49 I CB 0.464 38.337 38.000 -0.212 0.000 1.400 49 I HN 0.392 nan 8.210 nan 0.000 0.464 50 I N 1.657 122.298 120.570 0.117 0.000 2.385 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 50 I C -1.084 175.195 176.117 0.271 0.000 0.988 50 I CA -0.627 60.795 61.300 0.205 0.000 1.265 50 I CB 1.419 39.547 38.000 0.213 0.000 1.388 50 I HN 0.358 nan 8.210 nan 0.000 0.480 51 Y N 3.875 124.208 120.300 0.055 0.000 2.492 51 Y HA 0.557 5.107 4.550 -0.000 0.000 0.346 51 Y C -0.137 175.823 175.900 0.101 0.000 0.997 51 Y CA -2.149 55.981 58.100 0.050 0.000 1.025 51 Y CB 0.920 39.370 38.460 -0.016 0.000 1.263 51 Y HN 0.770 nan 8.280 nan 0.000 0.454 52 E N 3.131 123.350 120.200 0.032 0.000 2.257 52 E HA -0.231 4.119 4.350 -0.000 0.000 0.217 52 E C 0.278 176.828 176.600 -0.084 0.000 1.248 52 E CA 0.806 57.189 56.400 -0.028 0.000 0.691 52 E CB -0.606 28.988 29.700 -0.177 0.000 1.185 52 E HN 1.129 nan 8.360 nan 0.000 0.377 53 V N 0.578 120.506 119.914 0.024 0.000 0.639 53 V HA -0.545 3.574 4.120 -0.000 0.000 0.092 53 V C 1.454 177.551 176.094 0.005 0.000 1.425 53 V CA 3.325 65.648 62.300 0.038 0.000 3.259 53 V CB -1.112 30.717 31.823 0.010 0.000 0.513 53 V HN 0.836 nan 8.190 nan 0.000 0.516 54 N N 0.141 118.806 118.700 -0.058 0.000 2.325 54 N HA 0.120 4.859 4.740 -0.000 0.000 0.182 54 N C 0.475 175.928 175.510 -0.095 0.000 1.088 54 N CA 0.580 53.597 53.050 -0.055 0.000 0.879 54 N CB 0.021 38.481 38.487 -0.045 0.000 0.983 54 N HN 0.736 nan 8.380 nan 0.000 0.471 55 K N 0.375 120.632 120.400 -0.238 0.000 2.098 55 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 55 K C -0.421 176.114 176.600 -0.108 0.000 0.999 55 K CA -0.507 55.588 56.287 -0.321 0.000 0.924 55 K CB 1.425 33.486 32.500 -0.731 0.000 1.028 55 K HN -0.017 nan 8.250 nan 0.000 0.466 56 R N 2.062 122.681 120.500 0.197 0.000 2.508 56 R HA 0.245 4.585 4.340 -0.000 0.000 0.283 56 R C -2.672 173.797 176.300 0.282 0.000 1.120 56 R CA -1.764 54.500 56.100 0.274 0.000 0.958 56 R CB 1.621 32.007 30.300 0.144 0.000 1.215 56 R HN 0.431 nan 8.270 nan 0.000 0.427 57 P HA -0.106 nan 4.420 nan 0.000 0.271 57 P C -0.499 176.821 177.300 0.034 0.000 1.197 57 P CA 0.481 63.593 63.100 0.020 0.000 0.777 57 P CB 0.449 32.113 31.700 -0.061 0.000 0.827 58 S N 0.981 116.678 115.700 -0.006 0.000 4.027 58 S HA 0.359 4.829 4.470 -0.000 0.000 0.188 58 S C 1.206 175.810 174.600 0.007 0.000 1.230 58 S CA 0.313 58.515 58.200 0.003 0.000 0.920 58 S CB -1.187 62.002 63.200 -0.018 0.000 1.577 58 S HN 0.867 nan 8.310 nan 0.000 0.445 59 G N -0.145 108.670 108.800 0.025 0.000 2.613 59 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.199 59 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.199 59 G C -0.060 174.868 174.900 0.047 0.000 0.991 59 G CA -0.228 44.889 45.100 0.029 0.000 0.756 59 G HN 0.657 nan 8.290 nan 0.000 0.515 60 V N 2.222 122.170 119.914 0.056 0.000 2.583 60 V HA 0.618 4.737 4.120 -0.000 0.000 0.287 60 V C -1.942 174.237 176.094 0.141 0.000 1.051 60 V CA -1.719 60.632 62.300 0.086 0.000 1.010 60 V CB 1.171 33.023 31.823 0.048 0.000 0.988 60 V HN 0.050 nan 8.190 nan 0.000 0.478 61 P HA 0.075 nan 4.420 nan 0.000 0.260 61 P C -0.790 176.646 177.300 0.227 0.000 1.207 61 P CA 0.222 63.441 63.100 0.197 0.000 0.780 61 P CB 0.078 31.911 31.700 0.223 0.000 0.789 62 D N 4.184 124.657 120.400 0.121 0.000 2.441 62 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 62 D C 0.868 177.176 176.300 0.014 0.000 1.257 62 D CA 0.358 54.410 54.000 0.086 0.000 1.027 62 D CB 0.059 40.892 40.800 0.055 0.000 1.084 62 D HN 0.044 nan 8.370 nan 0.000 0.514 63 R N 1.533 122.014 120.500 -0.032 0.000 2.580 63 R HA 0.145 4.485 4.340 -0.000 0.000 0.285 63 R C -0.513 175.623 176.300 -0.273 0.000 0.947 63 R CA -0.219 55.769 56.100 -0.186 0.000 1.102 63 R CB -0.122 30.004 30.300 -0.291 0.000 1.696 63 R HN 0.175 nan 8.270 nan 0.000 0.506 64 F N 1.198 121.107 119.950 -0.069 0.000 2.379 64 F HA 0.537 5.063 4.527 -0.000 0.000 0.332 64 F C 0.818 176.551 175.800 -0.112 0.000 1.096 64 F CA -0.289 57.640 58.000 -0.118 0.000 1.105 64 F CB 1.646 40.589 39.000 -0.094 0.000 1.189 64 F HN -0.146 nan 8.300 nan 0.000 0.515 65 S N 0.293 116.006 115.700 0.022 0.000 2.537 65 S HA 0.790 5.260 4.470 -0.000 0.000 0.270 65 S C -0.716 173.821 174.600 -0.106 0.000 1.142 65 S CA -0.993 57.189 58.200 -0.030 0.000 0.870 65 S CB 1.325 64.499 63.200 -0.043 0.000 1.112 65 S HN 0.937 nan 8.310 nan 0.000 0.466 66 G N 0.190 108.959 108.800 -0.053 0.000 2.412 66 G HA2 0.596 4.556 3.960 -0.000 0.000 0.318 66 G HA3 0.596 4.556 3.960 -0.000 0.000 0.318 66 G C -0.639 174.262 174.900 0.001 0.000 1.146 66 G CA -0.940 44.149 45.100 -0.019 0.000 0.882 66 G HN 1.139 nan 8.290 nan 0.000 0.501 67 S N 0.675 116.393 115.700 0.029 0.000 2.488 67 S HA 0.194 4.664 4.470 -0.000 0.000 0.151 67 S C -0.277 174.354 174.600 0.052 0.000 1.401 67 S CA -0.785 57.429 58.200 0.023 0.000 1.221 67 S CB 0.817 64.014 63.200 -0.004 0.000 1.407 67 S HN 0.636 nan 8.310 nan 0.000 0.406 68 K N 2.028 122.466 120.400 0.063 0.000 2.401 68 K HA 0.224 4.544 4.320 -0.000 0.000 0.278 68 K C 1.020 177.641 176.600 0.035 0.000 1.018 68 K CA 0.258 56.584 56.287 0.065 0.000 0.981 68 K CB 0.582 33.115 32.500 0.057 0.000 0.933 68 K HN 0.604 nan 8.250 nan 0.000 0.477 69 S N 2.538 118.259 115.700 0.036 0.000 2.783 69 S HA 0.218 4.688 4.470 -0.000 0.000 0.205 69 S C 1.141 175.749 174.600 0.012 0.000 0.910 69 S CA 0.249 58.461 58.200 0.019 0.000 0.861 69 S CB 0.206 63.418 63.200 0.020 0.000 0.830 69 S HN 0.675 nan 8.310 nan 0.000 0.630 70 G N 1.315 110.125 108.800 0.016 0.000 2.890 70 G HA2 0.273 4.233 3.960 -0.000 0.000 0.199 70 G HA3 0.273 4.233 3.960 -0.000 0.000 0.199 70 G C 0.202 175.111 174.900 0.014 0.000 1.729 70 G CA -0.140 44.965 45.100 0.007 0.000 0.767 70 G HN 0.379 nan 8.290 nan 0.000 0.804 71 N N 0.875 119.585 118.700 0.015 0.000 2.461 71 N HA 0.138 4.878 4.740 -0.000 0.000 0.188 71 N C -0.100 175.432 175.510 0.036 0.000 1.134 71 N CA 0.499 53.562 53.050 0.021 0.000 0.878 71 N CB 0.610 39.105 38.487 0.013 0.000 0.972 71 N HN 0.205 nan 8.380 nan 0.000 0.456 72 T N 0.061 114.642 114.554 0.045 0.000 2.908 72 T HA 0.744 5.094 4.350 -0.000 0.000 0.290 72 T C -0.603 174.153 174.700 0.094 0.000 1.034 72 T CA -0.691 61.450 62.100 0.069 0.000 1.010 72 T CB 2.503 71.410 68.868 0.066 0.000 1.068 72 T HN 0.070 nan 8.240 nan 0.000 0.481 73 A N 1.455 124.365 122.820 0.149 0.000 2.413 73 A HA 0.876 5.196 4.320 -0.000 0.000 0.307 73 A C -0.622 177.134 177.584 0.286 0.000 1.087 73 A CA -0.720 51.445 52.037 0.213 0.000 0.750 73 A CB 1.517 20.678 19.000 0.267 0.000 1.296 73 A HN 0.700 nan 8.150 nan 0.000 0.423 74 S N 0.616 116.437 115.700 0.202 0.000 2.542 74 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 74 S C -1.062 173.434 174.600 -0.174 0.000 1.089 74 S CA -0.570 57.673 58.200 0.071 0.000 0.961 74 S CB 1.536 64.736 63.200 0.000 0.000 1.062 74 S HN 0.700 nan 8.310 nan 0.000 0.483 75 L N 2.350 123.227 121.223 -0.577 0.000 2.341 75 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 75 L C -1.112 175.466 176.870 -0.486 0.000 1.005 75 L CA -0.256 54.062 54.840 -0.870 0.000 0.818 75 L CB 1.748 42.652 42.059 -1.925 0.000 1.259 75 L HN 0.681 nan 8.230 nan 0.000 0.418 76 T N 4.068 118.434 114.554 -0.314 0.000 2.912 76 T HA 0.297 4.647 4.350 -0.000 0.000 0.326 76 T C -0.223 174.322 174.700 -0.258 0.000 1.080 76 T CA -0.296 61.663 62.100 -0.236 0.000 1.000 76 T CB 1.169 69.939 68.868 -0.164 0.000 1.008 76 T HN 0.307 nan 8.240 nan 0.000 0.473 77 V N 4.201 123.916 119.914 -0.331 0.000 2.299 77 V HA 0.320 4.440 4.120 -0.000 0.000 0.255 77 V C 0.699 176.581 176.094 -0.353 0.000 1.100 77 V CA -0.785 61.205 62.300 -0.517 0.000 0.938 77 V CB -0.258 31.295 31.823 -0.451 0.000 1.139 77 V HN 0.958 nan 8.190 nan 0.000 0.490 78 S N 2.536 118.037 115.700 -0.333 0.000 2.480 78 S HA 0.695 5.164 4.470 -0.000 0.000 0.286 78 S C 0.787 175.261 174.600 -0.209 0.000 1.180 78 S CA 0.075 58.145 58.200 -0.218 0.000 1.075 78 S CB 1.427 64.529 63.200 -0.163 0.000 0.996 78 S HN 1.924 nan 8.310 nan 0.000 0.487 79 G N 2.488 111.198 108.800 -0.149 0.000 2.325 79 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 79 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 79 G C -0.125 174.708 174.900 -0.111 0.000 1.108 79 G CA -0.475 44.557 45.100 -0.113 0.000 0.881 79 G HN 0.888 nan 8.290 nan 0.000 0.494 80 L N -0.211 120.948 121.223 -0.107 0.000 2.742 80 L HA -0.037 4.303 4.340 -0.000 0.000 0.297 80 L C 1.176 178.015 176.870 -0.053 0.000 1.238 80 L CA 0.984 55.775 54.840 -0.082 0.000 0.895 80 L CB 0.169 42.195 42.059 -0.055 0.000 1.166 80 L HN 0.615 nan 8.230 nan 0.000 0.494 81 Q N 2.535 122.315 119.800 -0.033 0.000 2.266 81 Q HA 0.484 4.824 4.340 -0.000 0.000 0.261 81 Q C 0.750 176.759 176.000 0.015 0.000 0.985 81 Q CA -0.296 55.501 55.803 -0.009 0.000 0.873 81 Q CB 1.536 30.280 28.738 0.010 0.000 1.306 81 Q HN 0.652 nan 8.270 nan 0.000 0.447 82 A N 1.683 124.499 122.820 -0.007 0.000 1.978 82 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 82 A C 1.637 179.242 177.584 0.034 0.000 1.170 82 A CA 1.819 53.848 52.037 -0.014 0.000 0.636 82 A CB -0.465 18.494 19.000 -0.069 0.000 0.810 82 A HN 0.908 nan 8.150 nan 0.000 0.448 83 E N 0.597 120.826 120.200 0.049 0.000 2.187 83 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 83 E C 0.734 177.466 176.600 0.219 0.000 1.004 83 E CA 1.467 57.924 56.400 0.095 0.000 0.813 83 E CB -0.155 29.615 29.700 0.117 0.000 0.736 83 E HN 0.591 nan 8.360 nan 0.000 0.468 84 D N 0.872 121.404 120.400 0.221 0.000 2.324 84 D HA -0.031 4.609 4.640 -0.000 0.000 0.235 84 D C -0.290 176.206 176.300 0.326 0.000 1.095 84 D CA 0.286 54.488 54.000 0.337 0.000 0.871 84 D CB -0.039 40.938 40.800 0.294 0.000 0.906 84 D HN 0.263 nan 8.370 nan 0.000 0.522 85 E N 0.948 121.304 120.200 0.260 0.000 2.129 85 E HA 0.438 4.788 4.350 -0.000 0.000 0.283 85 E C -0.153 176.602 176.600 0.258 0.000 1.080 85 E CA -0.054 56.480 56.400 0.224 0.000 0.867 85 E CB 1.294 31.094 29.700 0.167 0.000 1.056 85 E HN 0.114 nan 8.360 nan 0.000 0.404 86 A N 3.747 126.642 122.820 0.125 0.000 2.467 86 A HA 0.422 4.742 4.320 -0.000 0.000 0.301 86 A C -1.595 175.914 177.584 -0.125 0.000 1.126 86 A CA -0.913 51.056 52.037 -0.113 0.000 0.632 86 A CB 1.322 19.917 19.000 -0.675 0.000 1.331 86 A HN 0.464 nan 8.150 nan 0.000 0.482 87 D N 0.433 120.683 120.400 -0.251 0.000 2.453 87 D HA 0.558 5.198 4.640 -0.000 0.000 0.238 87 D C -1.516 174.562 176.300 -0.371 0.000 1.088 87 D CA 0.332 54.184 54.000 -0.246 0.000 0.854 87 D CB 0.600 41.253 40.800 -0.244 0.000 1.076 87 D HN 0.339 nan 8.370 nan 0.000 0.533 88 Y N 1.662 121.891 120.300 -0.118 0.000 2.335 88 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 88 Y C -0.154 175.718 175.900 -0.046 0.000 1.094 88 Y CA -0.124 58.025 58.100 0.083 0.000 1.253 88 Y CB 0.462 39.078 38.460 0.260 0.000 1.203 88 Y HN 0.330 nan 8.280 nan 0.000 0.508 89 Y N 1.485 122.010 120.300 0.375 0.000 2.487 89 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 89 Y C 0.075 175.958 175.900 -0.027 0.000 1.076 89 Y CA -1.119 57.071 58.100 0.150 0.000 1.115 89 Y CB 1.641 40.145 38.460 0.074 0.000 1.235 89 Y HN 0.710 nan 8.280 nan 0.000 0.468 90 c N 1.192 119.632 118.600 -0.267 0.000 2.719 90 c HA 0.921 5.491 4.570 -0.000 0.000 0.327 90 c C -0.407 173.380 174.090 -0.506 0.000 1.238 90 c CA -0.192 55.670 56.329 -0.778 0.000 1.727 90 c CB 1.233 42.896 42.510 -1.412 0.000 2.256 90 c HN 0.851 nan 8.230 nan 0.000 0.489 91 S N 0.773 116.175 115.700 -0.497 0.000 2.567 91 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 91 S C -1.307 173.173 174.600 -0.200 0.000 1.152 91 S CA -0.045 57.845 58.200 -0.517 0.000 0.835 91 S CB 1.699 64.205 63.200 -1.156 0.000 1.115 91 S HN 1.720 nan 8.310 nan 0.000 0.459 92 S N 2.158 117.797 115.700 -0.102 0.000 2.548 92 S HA 0.583 5.052 4.470 -0.000 0.000 0.276 92 S C -1.045 173.585 174.600 0.050 0.000 1.129 92 S CA -0.681 57.551 58.200 0.053 0.000 0.931 92 S CB 0.851 64.082 63.200 0.052 0.000 1.068 92 S HN 0.796 nan 8.310 nan 0.000 0.480 93 Y N 2.569 122.806 120.300 -0.105 0.000 2.861 93 Y HA 0.160 4.710 4.550 -0.000 0.000 0.344 93 Y C 0.739 176.329 175.900 -0.517 0.000 1.272 93 Y CA 0.825 58.572 58.100 -0.588 0.000 1.502 93 Y CB 0.447 38.579 38.460 -0.547 0.000 1.333 93 Y HN 0.955 nan 8.280 nan 0.000 0.634 94 E N 2.416 121.870 120.200 -1.243 0.000 3.918 94 E HA 0.482 4.832 4.350 -0.000 0.000 0.183 94 E C 0.137 176.163 176.600 -0.957 0.000 1.021 94 E CA -0.102 55.776 56.400 -0.869 0.000 1.431 94 E CB 0.049 29.549 29.700 -0.335 0.000 1.140 94 E HN 0.944 nan 8.360 nan 0.000 0.435 95 G N 0.596 108.329 108.800 -1.778 0.000 2.877 95 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.279 95 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.279 95 G C 0.685 175.227 174.900 -0.597 0.000 1.431 95 G CA -0.130 44.419 45.100 -0.917 0.000 0.883 95 G HN 0.926 nan 8.290 nan 0.000 0.547 96 S N -0.787 114.798 115.700 -0.192 0.000 3.146 96 S HA -0.261 4.209 4.470 -0.000 0.000 0.285 96 S C 0.995 175.591 174.600 -0.005 0.000 1.293 96 S CA 2.041 60.199 58.200 -0.070 0.000 1.137 96 S CB -1.124 62.024 63.200 -0.087 0.000 1.357 96 S HN 2.135 nan 8.310 nan 0.000 0.678 97 D N -0.683 119.759 120.400 0.070 0.000 3.028 97 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 97 D C -0.188 176.220 176.300 0.180 0.000 1.100 97 D CA 1.595 55.740 54.000 0.242 0.000 0.995 97 D CB -1.970 38.944 40.800 0.190 0.000 1.108 97 D HN 0.876 nan 8.370 nan 0.000 0.421 98 N N -0.059 118.610 118.700 -0.052 0.000 2.498 98 N HA 0.553 5.292 4.740 -0.000 0.000 0.287 98 N C -0.410 174.971 175.510 -0.216 0.000 1.097 98 N CA -0.256 52.806 53.050 0.020 0.000 0.973 98 N CB 0.607 39.092 38.487 -0.004 0.000 1.153 98 N HN -0.134 nan 8.380 nan 0.000 0.472 99 F N 0.407 120.401 119.950 0.073 0.000 2.538 99 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 99 F C -0.025 175.815 175.800 0.067 0.000 1.066 99 F CA -1.044 56.998 58.000 0.069 0.000 0.946 99 F CB 1.621 40.680 39.000 0.098 0.000 1.199 99 F HN 0.099 nan 8.300 nan 0.000 0.473 100 V N 3.196 123.186 119.914 0.127 0.000 2.686 100 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 100 V C -1.431 174.664 176.094 0.002 0.000 1.065 100 V CA -0.733 61.640 62.300 0.122 0.000 0.894 100 V CB 1.607 33.456 31.823 0.044 0.000 1.004 100 V HN 0.543 nan 8.190 nan 0.000 0.424 101 F N 3.269 123.195 119.950 -0.039 0.000 2.432 101 F HA 0.753 5.280 4.527 -0.000 0.000 0.329 101 F C 1.004 176.773 175.800 -0.053 0.000 1.076 101 F CA -0.553 57.396 58.000 -0.086 0.000 1.018 101 F CB 1.919 40.818 39.000 -0.169 0.000 1.201 101 F HN 0.543 nan 8.300 nan 0.000 0.489 102 G N 0.670 109.545 108.800 0.126 0.000 2.716 102 G HA2 0.408 4.368 3.960 -0.000 0.000 0.333 102 G HA3 0.408 4.368 3.960 -0.000 0.000 0.333 102 G C 0.556 175.544 174.900 0.146 0.000 1.168 102 G CA -0.131 45.014 45.100 0.075 0.000 1.064 102 G HN 0.739 nan 8.290 nan 0.000 0.479 103 T N 0.950 115.594 114.554 0.149 0.000 10.418 103 T HA -0.307 4.043 4.350 -0.000 0.000 0.419 103 T C 1.438 176.254 174.700 0.193 0.000 1.442 103 T CA 3.248 65.435 62.100 0.146 0.000 2.435 103 T CB -1.023 67.898 68.868 0.088 0.000 2.938 103 T HN 2.511 nan 8.240 nan 0.000 1.116 104 G N -1.188 107.698 108.800 0.142 0.000 2.587 104 G HA2 0.267 4.227 3.960 -0.000 0.000 0.686 104 G HA3 0.267 4.227 3.960 -0.000 0.000 0.686 104 G C -0.706 174.157 174.900 -0.062 0.000 1.236 104 G CA -0.202 44.828 45.100 -0.117 0.000 0.820 104 G HN 0.782 nan 8.290 nan 0.000 0.645 105 T N 1.000 115.487 114.554 -0.112 0.000 2.991 105 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 105 T C -0.104 174.616 174.700 0.032 0.000 1.015 105 T CA -0.696 61.426 62.100 0.037 0.000 1.007 105 T CB 1.887 70.850 68.868 0.158 0.000 1.034 105 T HN 0.693 nan 8.240 nan 0.000 0.446 106 K N 2.649 123.077 120.400 0.046 0.000 2.276 106 K HA 0.576 4.896 4.320 -0.000 0.000 0.285 106 K C -0.973 175.695 176.600 0.113 0.000 1.062 106 K CA -0.396 55.931 56.287 0.066 0.000 0.918 106 K CB 0.517 33.052 32.500 0.058 0.000 1.055 106 K HN 0.331 nan 8.250 nan 0.000 0.477 107 V N 3.882 123.897 119.914 0.168 0.000 2.487 107 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 107 V C -0.462 175.741 176.094 0.182 0.000 1.028 107 V CA -0.517 61.902 62.300 0.199 0.000 0.860 107 V CB 2.063 34.066 31.823 0.299 0.000 0.991 107 V HN 0.876 nan 8.190 nan 0.000 0.427 108 T N 3.731 118.363 114.554 0.131 0.000 2.906 108 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 108 T C -1.049 173.703 174.700 0.088 0.000 1.075 108 T CA -0.460 61.709 62.100 0.115 0.000 1.005 108 T CB 2.070 70.998 68.868 0.101 0.000 1.136 108 T HN 0.363 nan 8.240 nan 0.000 0.498 109 V N 3.253 123.216 119.914 0.082 0.000 2.482 109 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 109 V C -0.384 175.736 176.094 0.044 0.000 1.026 109 V CA -1.054 61.274 62.300 0.046 0.000 0.856 109 V CB 0.807 32.647 31.823 0.028 0.000 1.001 109 V HN 0.726 nan 8.190 nan 0.000 0.424 110 L N 1.965 123.209 121.223 0.034 0.000 2.399 110 L HA 0.972 5.312 4.340 -0.000 0.000 0.265 110 L C 1.025 177.898 176.870 0.006 0.000 1.089 110 L CA -0.142 54.720 54.840 0.036 0.000 0.802 110 L CB 0.552 42.634 42.059 0.039 0.000 1.180 110 L HN 0.893 nan 8.230 nan 0.000 0.454 111 G N 0.440 109.244 108.800 0.006 0.000 2.341 111 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.278 111 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.278 111 G C -0.312 174.552 174.900 -0.059 0.000 1.111 111 G CA -0.318 44.773 45.100 -0.015 0.000 0.982 111 G HN 0.701 nan 8.290 nan 0.000 0.502 112 Q N -0.169 119.564 119.800 -0.112 0.000 2.316 112 Q HA 0.521 4.861 4.340 -0.000 0.000 0.264 112 Q C -2.434 173.434 176.000 -0.219 0.000 0.987 112 Q CA -1.978 53.680 55.803 -0.242 0.000 0.852 112 Q CB 2.103 30.555 28.738 -0.478 0.000 1.287 112 Q HN 0.229 nan 8.270 nan 0.000 0.448 113 P HA 0.073 nan 4.420 nan 0.000 0.271 113 P C -0.866 176.444 177.300 0.017 0.000 1.216 113 P CA -0.293 62.784 63.100 -0.038 0.000 0.771 113 P CB 0.611 32.299 31.700 -0.020 0.000 0.864 114 K N 1.609 122.101 120.400 0.154 0.000 2.237 114 K HA 0.637 4.957 4.320 -0.000 0.000 0.270 114 K C -0.222 176.536 176.600 0.264 0.000 1.015 114 K CA -0.014 56.468 56.287 0.323 0.000 0.949 114 K CB 0.610 33.274 32.500 0.273 0.000 0.976 114 K HN 0.529 nan 8.250 nan 0.000 0.472 115 A N 2.749 125.786 122.820 0.362 0.000 2.449 115 A HA 0.525 4.845 4.320 -0.000 0.000 0.302 115 A C -1.240 176.489 177.584 0.241 0.000 1.048 115 A CA -0.924 51.265 52.037 0.253 0.000 0.708 115 A CB 1.019 20.145 19.000 0.209 0.000 1.274 115 A HN 0.645 nan 8.150 nan 0.000 0.410 116 N N 1.933 120.712 118.700 0.131 0.000 2.473 116 N HA 0.585 5.324 4.740 -0.000 0.000 0.291 116 N C -2.776 172.698 175.510 -0.059 0.000 1.083 116 N CA -1.431 51.630 53.050 0.018 0.000 0.951 116 N CB 1.193 39.731 38.487 0.086 0.000 1.164 116 N HN 0.368 nan 8.380 nan 0.000 0.480 117 P HA 0.083 nan 4.420 nan 0.000 0.269 117 P C -0.578 176.676 177.300 -0.077 0.000 1.209 117 P CA 0.013 63.016 63.100 -0.162 0.000 0.776 117 P CB 0.312 31.754 31.700 -0.430 0.000 0.876 118 T N 1.969 116.514 114.554 -0.016 0.000 2.744 118 T HA 0.320 4.669 4.350 -0.000 0.000 0.291 118 T C 0.014 174.691 174.700 -0.037 0.000 0.957 118 T CA -0.379 61.713 62.100 -0.014 0.000 1.002 118 T CB 0.285 69.165 68.868 0.021 0.000 0.919 118 T HN 0.047 nan 8.240 nan 0.000 0.468 119 V N 4.419 124.295 119.914 -0.063 0.000 2.394 119 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 119 V C 0.302 176.350 176.094 -0.078 0.000 1.031 119 V CA -0.583 61.666 62.300 -0.085 0.000 0.881 119 V CB 1.520 33.272 31.823 -0.118 0.000 0.982 119 V HN 0.947 nan 8.190 nan 0.000 0.451 120 T N 6.178 120.693 114.554 -0.065 0.000 2.881 120 T HA 0.553 4.902 4.350 -0.000 0.000 0.291 120 T C -0.884 173.733 174.700 -0.138 0.000 0.990 120 T CA -0.303 61.713 62.100 -0.141 0.000 0.976 120 T CB 1.464 70.254 68.868 -0.130 0.000 0.970 120 T HN 0.372 nan 8.240 nan 0.000 0.438 121 L N 4.270 125.365 121.223 -0.215 0.000 2.294 121 L HA 0.647 4.986 4.340 -0.000 0.000 0.283 121 L C -1.397 175.374 176.870 -0.166 0.000 1.015 121 L CA -0.499 54.310 54.840 -0.052 0.000 0.831 121 L CB 0.196 42.276 42.059 0.035 0.000 1.217 121 L HN 0.527 nan 8.230 nan 0.000 0.420 122 F N 5.976 125.981 119.950 0.091 0.000 2.385 122 F HA 0.632 5.159 4.527 -0.000 0.000 0.336 122 F C -1.863 173.945 175.800 0.015 0.000 1.100 122 F CA -1.753 56.274 58.000 0.044 0.000 1.116 122 F CB 0.807 39.819 39.000 0.019 0.000 1.166 122 F HN 0.404 nan 8.300 nan 0.000 0.511 123 P HA 0.305 nan 4.420 nan 0.000 0.283 123 P C -2.687 174.485 177.300 -0.212 0.000 1.271 123 P CA -1.956 61.084 63.100 -0.099 0.000 0.841 123 P CB 0.242 31.980 31.700 0.062 0.000 1.122 124 P HA 0.006 nan 4.420 nan 0.000 0.264 124 P C -0.294 176.861 177.300 -0.242 0.000 1.193 124 P CA 0.328 63.161 63.100 -0.445 0.000 0.763 124 P CB -0.106 31.169 31.700 -0.707 0.000 0.810 125 S N 1.622 117.232 115.700 -0.150 0.000 2.558 125 S HA 0.007 4.477 4.470 -0.000 0.000 0.288 125 S C 1.631 176.194 174.600 -0.062 0.000 1.318 125 S CA -0.041 58.113 58.200 -0.076 0.000 1.056 125 S CB -0.109 63.046 63.200 -0.075 0.000 0.853 125 S HN 0.587 nan 8.310 nan 0.000 0.505 126 S N 2.498 118.191 115.700 -0.013 0.000 2.356 126 S HA -0.242 4.227 4.470 -0.000 0.000 0.223 126 S C 1.414 176.011 174.600 -0.005 0.000 1.032 126 S CA 1.302 59.508 58.200 0.011 0.000 1.005 126 S CB -0.809 62.411 63.200 0.032 0.000 0.867 126 S HN 0.795 nan 8.310 nan 0.000 0.449 127 E N 1.848 122.040 120.200 -0.015 0.000 2.065 127 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 127 E C 2.087 178.665 176.600 -0.037 0.000 1.016 127 E CA 1.653 58.039 56.400 -0.023 0.000 0.818 127 E CB -0.452 29.231 29.700 -0.027 0.000 0.749 127 E HN 0.792 nan 8.360 nan 0.000 0.453 128 E N 0.579 120.744 120.200 -0.059 0.000 2.049 128 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 128 E C 2.081 178.641 176.600 -0.066 0.000 1.007 128 E CA 1.225 57.577 56.400 -0.080 0.000 0.809 128 E CB -0.167 29.461 29.700 -0.121 0.000 0.749 128 E HN 0.209 nan 8.360 nan 0.000 0.450 129 L N 0.398 121.586 121.223 -0.060 0.000 2.013 129 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 129 L C 2.841 179.710 176.870 -0.001 0.000 1.073 129 L CA 1.718 56.544 54.840 -0.024 0.000 0.753 129 L CB -0.415 41.652 42.059 0.013 0.000 0.890 129 L HN 0.243 nan 8.230 nan 0.000 0.432 130 Q N -0.545 119.254 119.800 -0.002 0.000 2.268 130 Q HA -0.231 4.109 4.340 -0.000 0.000 0.210 130 Q C 1.951 177.949 176.000 -0.005 0.000 0.988 130 Q CA 1.910 57.714 55.803 0.003 0.000 0.883 130 Q CB -0.110 28.627 28.738 -0.002 0.000 0.911 130 Q HN 0.553 nan 8.270 nan 0.000 0.430 131 A N -0.599 122.211 122.820 -0.017 0.000 2.195 131 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 131 A C 0.683 178.255 177.584 -0.020 0.000 1.165 131 A CA 0.522 52.546 52.037 -0.022 0.000 0.806 131 A CB 0.121 19.100 19.000 -0.035 0.000 0.847 131 A HN 0.552 nan 8.150 nan 0.000 0.482 132 N N -1.177 117.514 118.700 -0.015 0.000 2.862 132 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 132 N C -0.470 175.027 175.510 -0.023 0.000 1.116 132 N CA 0.870 53.916 53.050 -0.007 0.000 0.727 132 N CB -0.931 37.558 38.487 0.003 0.000 1.083 132 N HN 0.626 nan 8.380 nan 0.000 0.555 133 K N 0.086 120.457 120.400 -0.049 0.000 2.267 133 K HA 0.771 5.091 4.320 -0.000 0.000 0.236 133 K C 0.112 176.649 176.600 -0.104 0.000 1.030 133 K CA 0.018 56.260 56.287 -0.076 0.000 0.930 133 K CB 1.267 33.709 32.500 -0.097 0.000 1.182 133 K HN 0.198 nan 8.250 nan 0.000 0.474 134 A N 1.203 123.938 122.820 -0.142 0.000 3.464 134 A HA 0.207 4.527 4.320 -0.000 0.000 0.243 134 A C -0.714 176.702 177.584 -0.279 0.000 1.100 134 A CA -0.565 51.335 52.037 -0.228 0.000 0.957 134 A CB 0.254 19.162 19.000 -0.153 0.000 1.340 134 A HN 0.492 nan 8.150 nan 0.000 0.645 135 T N 1.045 115.438 114.554 -0.268 0.000 2.918 135 T HA 0.573 4.923 4.350 -0.000 0.000 0.302 135 T C -0.238 174.295 174.700 -0.277 0.000 1.045 135 T CA 0.675 62.615 62.100 -0.267 0.000 1.114 135 T CB 0.405 69.108 68.868 -0.274 0.000 0.965 135 T HN 0.412 nan 8.240 nan 0.000 0.540 136 L N 2.801 123.881 121.223 -0.239 0.000 2.464 136 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 136 L C -0.591 176.313 176.870 0.057 0.000 0.965 136 L CA -1.020 53.723 54.840 -0.162 0.000 0.833 136 L CB 2.149 44.006 42.059 -0.337 0.000 1.296 136 L HN 0.462 nan 8.230 nan 0.000 0.405 137 V N -0.144 119.928 119.914 0.262 0.000 2.680 137 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 137 V C -0.947 175.461 176.094 0.524 0.000 1.052 137 V CA -0.627 61.919 62.300 0.409 0.000 0.908 137 V CB 1.757 33.731 31.823 0.252 0.000 1.001 137 V HN 0.893 nan 8.190 nan 0.000 0.431 138 c N 7.272 126.143 118.600 0.452 0.000 2.242 138 c HA 0.594 5.164 4.570 -0.000 0.000 0.317 138 c C -0.086 174.092 174.090 0.146 0.000 1.087 138 c CA -0.733 55.681 56.329 0.143 0.000 1.535 138 c CB -0.636 41.712 42.510 -0.270 0.000 1.893 138 c HN 1.005 nan 8.230 nan 0.000 0.426 139 L N 7.389 128.745 121.223 0.222 0.000 2.500 139 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 139 L C -0.471 176.445 176.870 0.076 0.000 1.149 139 L CA 0.745 55.699 54.840 0.189 0.000 0.897 139 L CB -0.017 42.231 42.059 0.315 0.000 1.178 139 L HN 0.537 nan 8.230 nan 0.000 0.473 140 I N 5.184 125.776 120.570 0.037 0.000 2.328 140 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 140 I C 0.507 176.670 176.117 0.076 0.000 1.012 140 I CA 0.329 61.588 61.300 -0.068 0.000 1.195 140 I CB 1.120 38.966 38.000 -0.256 0.000 1.350 140 I HN 0.653 nan 8.210 nan 0.000 0.464 141 S N 2.610 118.371 115.700 0.102 0.000 2.786 141 S HA 0.351 4.820 4.470 -0.000 0.000 0.307 141 S C -0.455 174.345 174.600 0.334 0.000 1.121 141 S CA -0.669 57.668 58.200 0.227 0.000 0.975 141 S CB 0.656 63.940 63.200 0.140 0.000 1.220 141 S HN 0.658 nan 8.310 nan 0.000 0.550 142 D N 2.165 122.722 120.400 0.261 0.000 6.610 142 D HA -0.131 4.509 4.640 -0.000 0.000 0.176 142 D C -0.562 175.908 176.300 0.284 0.000 1.245 142 D CA 1.095 55.224 54.000 0.216 0.000 0.811 142 D CB -1.279 39.587 40.800 0.111 0.000 1.423 142 D HN 0.347 nan 8.370 nan 0.000 0.787 143 F N 0.133 120.102 119.950 0.030 0.000 2.522 143 F HA 0.656 5.183 4.527 -0.000 0.000 0.324 143 F C -0.848 175.085 175.800 0.223 0.000 1.077 143 F CA -1.889 56.075 58.000 -0.061 0.000 0.944 143 F CB 1.081 39.827 39.000 -0.423 0.000 1.175 143 F HN -0.023 nan 8.300 nan 0.000 0.468 144 Y N 4.196 124.658 120.300 0.269 0.000 2.354 144 Y HA 0.596 5.146 4.550 -0.000 0.000 0.330 144 Y C -2.932 173.187 175.900 0.365 0.000 1.011 144 Y CA -2.455 55.806 58.100 0.270 0.000 1.099 144 Y CB 2.516 41.077 38.460 0.169 0.000 1.179 144 Y HN 0.521 nan 8.280 nan 0.000 0.442 145 P HA 0.249 nan 4.420 nan 0.000 0.284 145 P C 0.021 177.088 177.300 -0.388 0.000 1.287 145 P CA -0.492 62.028 63.100 -0.967 0.000 0.824 145 P CB 1.337 32.469 31.700 -0.947 0.000 1.180 146 G N -0.390 107.860 108.800 -0.916 0.000 3.325 146 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 146 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 146 G C 0.229 174.959 174.900 -0.284 0.000 1.120 146 G CA -0.123 44.356 45.100 -1.034 0.000 1.778 146 G HN 0.660 nan 8.290 nan 0.000 0.610 147 A N 0.332 123.144 122.820 -0.014 0.000 2.293 147 A HA 0.707 5.026 4.320 -0.000 0.000 0.312 147 A C -0.937 176.717 177.584 0.116 0.000 1.309 147 A CA -0.572 51.471 52.037 0.008 0.000 0.839 147 A CB 1.773 20.724 19.000 -0.082 0.000 1.155 147 A HN 0.540 nan 8.150 nan 0.000 0.501 148 V N 1.750 121.712 119.914 0.079 0.000 3.049 148 V HA 0.829 4.948 4.120 -0.000 0.000 0.309 148 V C -0.328 175.725 176.094 -0.067 0.000 1.148 148 V CA -0.023 62.261 62.300 -0.026 0.000 0.990 148 V CB 2.610 34.263 31.823 -0.283 0.000 1.039 148 V HN 0.996 nan 8.190 nan 0.000 0.430 149 T N 4.097 118.599 114.554 -0.088 0.000 2.863 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 149 T C -1.434 173.189 174.700 -0.128 0.000 1.009 149 T CA -0.376 61.672 62.100 -0.086 0.000 0.989 149 T CB 1.421 70.254 68.868 -0.058 0.000 1.004 149 T HN 0.561 nan 8.240 nan 0.000 0.455 150 V N 3.533 123.368 119.914 -0.132 0.000 2.495 150 V HA 0.896 5.015 4.120 -0.000 0.000 0.298 150 V C -0.014 175.982 176.094 -0.164 0.000 1.031 150 V CA -0.738 61.440 62.300 -0.203 0.000 0.871 150 V CB 1.356 33.037 31.823 -0.236 0.000 0.988 150 V HN 1.192 nan 8.190 nan 0.000 0.432 151 A N 4.086 126.774 122.820 -0.221 0.000 2.427 151 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 151 A C -1.694 175.800 177.584 -0.150 0.000 1.036 151 A CA -0.549 51.426 52.037 -0.104 0.000 0.701 151 A CB 1.019 19.994 19.000 -0.041 0.000 1.250 151 A HN 0.784 nan 8.150 nan 0.000 0.412 152 W N 1.778 123.086 121.300 0.013 0.000 2.496 152 W HA 0.620 5.280 4.660 -0.000 0.000 0.327 152 W C 0.070 176.623 176.519 0.057 0.000 1.086 152 W CA -0.243 57.129 57.345 0.044 0.000 1.222 152 W CB 1.883 31.371 29.460 0.046 0.000 1.304 152 W HN 0.564 nan 8.180 nan 0.000 0.547 153 K N 2.305 122.929 120.400 0.374 0.000 2.427 153 K HA 0.768 5.088 4.320 -0.000 0.000 0.252 153 K C -1.009 175.686 176.600 0.158 0.000 0.931 153 K CA -1.130 55.277 56.287 0.200 0.000 0.793 153 K CB 2.088 34.648 32.500 0.099 0.000 1.211 153 K HN 0.427 nan 8.250 nan 0.000 0.426 154 A N 2.504 125.321 122.820 -0.005 0.000 2.252 154 A HA 0.251 4.571 4.320 -0.000 0.000 0.309 154 A C -0.551 176.914 177.584 -0.198 0.000 1.285 154 A CA -0.664 51.161 52.037 -0.353 0.000 0.900 154 A CB -0.430 18.278 19.000 -0.487 0.000 1.157 154 A HN 0.916 nan 8.150 nan 0.000 0.536 155 D N 2.058 122.324 120.400 -0.224 0.000 6.610 155 D HA 0.123 4.763 4.640 -0.000 0.000 0.176 155 D C 1.012 177.284 176.300 -0.047 0.000 1.245 155 D CA 1.643 55.587 54.000 -0.094 0.000 0.811 155 D CB -0.990 39.763 40.800 -0.079 0.000 1.423 155 D HN 1.500 nan 8.370 nan 0.000 0.787 156 G N 0.433 109.218 108.800 -0.026 0.000 2.955 156 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.230 156 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.230 156 G C 0.108 175.011 174.900 0.005 0.000 1.587 156 G CA -0.183 44.913 45.100 -0.007 0.000 1.216 156 G HN 0.946 nan 8.290 nan 0.000 0.527 157 S N 4.534 120.237 115.700 0.006 0.000 2.457 157 S HA 0.495 4.965 4.470 -0.000 0.000 0.294 157 S C -1.258 173.359 174.600 0.028 0.000 1.201 157 S CA -0.119 58.091 58.200 0.017 0.000 1.112 157 S CB 0.198 63.408 63.200 0.017 0.000 1.018 157 S HN 0.587 nan 8.310 nan 0.000 0.511 158 P HA 0.001 nan 4.420 nan 0.000 0.266 158 P C -0.655 176.695 177.300 0.084 0.000 1.193 158 P CA -0.257 62.885 63.100 0.069 0.000 0.770 158 P CB 0.297 32.036 31.700 0.064 0.000 0.836 159 V N 4.002 123.997 119.914 0.135 0.000 2.455 159 V HA 0.145 4.265 4.120 -0.000 0.000 0.273 159 V C 1.164 177.332 176.094 0.124 0.000 1.045 159 V CA 0.486 62.867 62.300 0.134 0.000 0.976 159 V CB 0.254 32.190 31.823 0.188 0.000 0.993 159 V HN 0.547 nan 8.190 nan 0.000 0.475 160 K N 3.424 123.867 120.400 0.072 0.000 3.165 160 K HA 0.607 4.927 4.320 -0.000 0.000 0.206 160 K C -0.540 176.077 176.600 0.029 0.000 1.123 160 K CA 0.013 56.334 56.287 0.058 0.000 0.978 160 K CB 1.391 33.921 32.500 0.050 0.000 0.749 160 K HN 0.821 nan 8.250 nan 0.000 0.454 161 A N -1.442 121.383 122.820 0.009 0.000 2.488 161 A HA 0.595 4.914 4.320 -0.000 0.000 0.295 161 A C 0.444 178.002 177.584 -0.043 0.000 1.045 161 A CA -0.027 52.005 52.037 -0.008 0.000 0.703 161 A CB 1.056 20.059 19.000 0.006 0.000 1.271 161 A HN 0.338 nan 8.150 nan 0.000 0.400 162 G N 0.506 109.283 108.800 -0.038 0.000 2.137 162 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.237 162 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.237 162 G C 0.041 174.886 174.900 -0.091 0.000 1.002 162 G CA 0.198 45.276 45.100 -0.035 0.000 0.702 162 G HN 1.578 nan 8.290 nan 0.000 0.515 163 V N 0.408 120.245 119.914 -0.128 0.000 2.481 163 V HA 0.715 4.835 4.120 -0.000 0.000 0.286 163 V C -0.161 175.775 176.094 -0.265 0.000 1.042 163 V CA -0.600 61.590 62.300 -0.184 0.000 0.928 163 V CB 1.818 33.631 31.823 -0.018 0.000 0.986 163 V HN 0.279 nan 8.190 nan 0.000 0.462 164 E N 2.488 122.382 120.200 -0.511 0.000 2.528 164 E HA 0.294 4.644 4.350 -0.000 0.000 0.277 164 E C -0.696 175.667 176.600 -0.395 0.000 0.980 164 E CA -0.342 55.709 56.400 -0.581 0.000 0.796 164 E CB 1.859 30.971 29.700 -0.979 0.000 1.427 164 E HN 0.726 nan 8.360 nan 0.000 0.394 165 T N 1.029 115.503 114.554 -0.134 0.000 2.899 165 T HA 0.502 4.852 4.350 -0.000 0.000 0.284 165 T C 0.711 175.398 174.700 -0.022 0.000 1.004 165 T CA -0.569 61.511 62.100 -0.033 0.000 1.043 165 T CB 1.193 70.062 68.868 0.001 0.000 1.013 165 T HN 0.416 nan 8.240 nan 0.000 0.518 166 T N -1.230 113.339 114.554 0.024 0.000 2.940 166 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 166 T C -0.332 174.408 174.700 0.066 0.000 1.033 166 T CA -1.284 60.846 62.100 0.049 0.000 1.033 166 T CB 0.910 69.825 68.868 0.078 0.000 1.079 166 T HN 0.726 nan 8.240 nan 0.000 0.496 167 K N 1.130 121.571 120.400 0.068 0.000 2.298 167 K HA 0.416 4.735 4.320 -0.000 0.000 0.280 167 K C -2.676 174.003 176.600 0.131 0.000 1.032 167 K CA -1.515 54.820 56.287 0.080 0.000 0.958 167 K CB -0.411 32.126 32.500 0.061 0.000 0.978 167 K HN 0.267 nan 8.250 nan 0.000 0.472 168 P HA -0.045 nan 4.420 nan 0.000 0.265 168 P C -0.989 176.485 177.300 0.291 0.000 1.187 168 P CA 0.107 63.372 63.100 0.274 0.000 0.766 168 P CB 0.673 32.474 31.700 0.169 0.000 0.820 169 S N 1.282 117.154 115.700 0.287 0.000 2.537 169 S HA 0.374 4.844 4.470 -0.000 0.000 0.301 169 S C -0.194 174.364 174.600 -0.070 0.000 1.092 169 S CA -0.943 57.349 58.200 0.152 0.000 1.048 169 S CB 1.230 64.473 63.200 0.073 0.000 1.053 169 S HN 0.391 nan 8.310 nan 0.000 0.501 170 K N 1.455 121.707 120.400 -0.246 0.000 2.382 170 K HA 0.151 4.471 4.320 -0.000 0.000 0.275 170 K C -0.419 175.985 176.600 -0.326 0.000 1.009 170 K CA 0.028 55.986 56.287 -0.548 0.000 0.970 170 K CB 0.183 32.469 32.500 -0.356 0.000 0.934 170 K HN 0.683 nan 8.250 nan 0.000 0.479 171 Q N 2.879 122.482 119.800 -0.328 0.000 3.761 171 Q HA 0.261 4.601 4.340 -0.000 0.000 0.206 171 Q C -0.410 175.503 176.000 -0.144 0.000 0.900 171 Q CA -0.542 55.149 55.803 -0.187 0.000 0.737 171 Q CB 0.991 29.651 28.738 -0.130 0.000 1.454 171 Q HN 0.847 nan 8.270 nan 0.000 0.448 172 S N 0.644 116.258 115.700 -0.143 0.000 4.155 172 S HA -0.340 4.130 4.470 -0.000 0.000 0.346 172 S C 0.612 175.150 174.600 -0.103 0.000 1.863 172 S CA 1.716 59.855 58.200 -0.102 0.000 4.245 172 S CB -1.940 61.223 63.200 -0.062 0.000 0.217 172 S HN 1.053 nan 8.310 nan 0.000 0.454 173 N N 3.269 121.919 118.700 -0.083 0.000 2.231 173 N HA 0.072 4.811 4.740 -0.000 0.000 0.223 173 N C -0.585 174.846 175.510 -0.132 0.000 1.329 173 N CA 0.369 53.370 53.050 -0.081 0.000 0.889 173 N CB -0.159 38.297 38.487 -0.052 0.000 1.125 173 N HN 0.719 nan 8.380 nan 0.000 0.447 174 N N -0.295 118.335 118.700 -0.116 0.000 3.228 174 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 174 N C -1.133 174.320 175.510 -0.094 0.000 1.419 174 N CA -0.425 52.540 53.050 -0.141 0.000 1.088 174 N CB 0.581 39.008 38.487 -0.101 0.000 1.357 174 N HN 0.409 nan 8.380 nan 0.000 0.504 175 K N 0.415 120.709 120.400 -0.176 0.000 2.469 175 K HA 0.395 4.715 4.320 -0.000 0.000 0.268 175 K C -1.244 175.085 176.600 -0.452 0.000 1.027 175 K CA -0.768 55.455 56.287 -0.106 0.000 0.893 175 K CB 1.355 33.854 32.500 -0.001 0.000 1.460 175 K HN -0.018 nan 8.250 nan 0.000 0.449 176 Y N -0.104 119.952 120.300 -0.406 0.000 2.545 176 Y HA 0.655 5.205 4.550 -0.000 0.000 0.324 176 Y C -0.211 175.546 175.900 -0.239 0.000 1.220 176 Y CA -0.703 57.050 58.100 -0.579 0.000 1.290 176 Y CB 1.889 39.540 38.460 -1.349 0.000 1.355 176 Y HN 0.694 nan 8.280 nan 0.000 0.516 177 A N 0.349 123.261 122.820 0.154 0.000 2.491 177 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 177 A C -1.505 176.294 177.584 0.357 0.000 1.047 177 A CA -0.216 52.022 52.037 0.335 0.000 0.735 177 A CB 0.529 19.626 19.000 0.162 0.000 1.281 177 A HN 0.901 nan 8.150 nan 0.000 0.398 178 A N 1.016 124.069 122.820 0.389 0.000 2.386 178 A HA 0.985 5.305 4.320 -0.000 0.000 0.308 178 A C -0.040 177.629 177.584 0.143 0.000 1.128 178 A CA -0.502 51.679 52.037 0.240 0.000 0.789 178 A CB 1.719 20.849 19.000 0.216 0.000 1.325 178 A HN 1.371 nan 8.150 nan 0.000 0.437 179 S N -0.836 114.933 115.700 0.116 0.000 2.599 179 S HA 0.813 5.283 4.470 -0.000 0.000 0.287 179 S C -0.946 173.722 174.600 0.113 0.000 1.105 179 S CA -0.354 57.920 58.200 0.124 0.000 0.899 179 S CB 1.648 64.934 63.200 0.143 0.000 1.100 179 S HN 1.170 nan 8.310 nan 0.000 0.482 180 S N 1.740 117.553 115.700 0.189 0.000 2.649 180 S HA 0.621 5.090 4.470 -0.000 0.000 0.274 180 S C -1.719 173.167 174.600 0.477 0.000 1.176 180 S CA -0.618 57.745 58.200 0.272 0.000 0.988 180 S CB 0.343 63.683 63.200 0.234 0.000 1.071 180 S HN 0.636 nan 8.310 nan 0.000 0.478 181 Y N 2.637 123.089 120.300 0.253 0.000 2.598 181 Y HA 0.874 5.424 4.550 -0.000 0.000 0.340 181 Y C -1.273 174.468 175.900 -0.264 0.000 1.038 181 Y CA -1.557 56.563 58.100 0.033 0.000 1.100 181 Y CB 1.034 39.474 38.460 -0.032 0.000 1.281 181 Y HN 0.508 nan 8.280 nan 0.000 0.488 182 L N 2.300 123.400 121.223 -0.206 0.000 2.441 182 L HA 0.434 4.773 4.340 -0.000 0.000 0.270 182 L C -1.052 175.676 176.870 -0.236 0.000 0.973 182 L CA -0.593 53.943 54.840 -0.508 0.000 0.842 182 L CB 2.133 43.515 42.059 -1.128 0.000 1.239 182 L HN 0.844 nan 8.230 nan 0.000 0.406 183 S N 4.693 120.327 115.700 -0.111 0.000 2.415 183 S HA 0.464 4.934 4.470 -0.000 0.000 0.313 183 S C -0.215 174.307 174.600 -0.129 0.000 1.067 183 S CA -0.411 57.724 58.200 -0.108 0.000 1.099 183 S CB 0.750 63.929 63.200 -0.035 0.000 0.991 183 S HN 0.306 nan 8.310 nan 0.000 0.491 184 L N 3.062 124.187 121.223 -0.163 0.000 2.376 184 L HA 0.661 5.001 4.340 -0.000 0.000 0.267 184 L C 0.755 177.601 176.870 -0.039 0.000 1.035 184 L CA -0.173 54.612 54.840 -0.092 0.000 0.800 184 L CB 1.511 43.483 42.059 -0.146 0.000 1.290 184 L HN 0.618 nan 8.230 nan 0.000 0.462 185 T N -2.741 111.833 114.554 0.033 0.000 2.940 185 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 185 T C -2.265 172.510 174.700 0.124 0.000 1.033 185 T CA -1.832 60.297 62.100 0.049 0.000 1.033 185 T CB 1.529 70.428 68.868 0.051 0.000 1.079 185 T HN 0.350 nan 8.240 nan 0.000 0.496 186 P HA -0.084 nan 4.420 nan 0.000 0.216 186 P C 1.067 178.507 177.300 0.232 0.000 1.150 186 P CA 1.088 64.318 63.100 0.216 0.000 0.837 186 P CB 0.067 31.854 31.700 0.145 0.000 0.786 187 E N 0.165 120.447 120.200 0.138 0.000 2.023 187 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 187 E C 2.180 178.853 176.600 0.121 0.000 1.003 187 E CA 1.368 57.823 56.400 0.092 0.000 0.809 187 E CB -1.269 28.465 29.700 0.057 0.000 0.755 187 E HN 0.347 nan 8.360 nan 0.000 0.449 188 Q N -0.222 119.684 119.800 0.176 0.000 2.112 188 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 188 Q C 1.984 178.260 176.000 0.462 0.000 0.987 188 Q CA 1.536 57.508 55.803 0.281 0.000 0.858 188 Q CB -0.420 28.491 28.738 0.288 0.000 0.905 188 Q HN 0.540 nan 8.270 nan 0.000 0.420 189 W N 1.835 123.253 121.300 0.196 0.000 2.329 189 W HA -0.180 4.480 4.660 -0.000 0.000 0.324 189 W C 0.487 177.143 176.519 0.228 0.000 1.222 189 W CA 0.870 58.352 57.345 0.228 0.000 1.270 189 W CB 0.086 29.602 29.460 0.093 0.000 1.167 189 W HN -0.112 nan 8.180 nan 0.000 0.467 190 K N 1.514 121.873 120.400 -0.068 0.000 3.165 190 K HA 0.008 4.328 4.320 -0.000 0.000 0.270 190 K C 0.435 176.944 176.600 -0.152 0.000 1.111 190 K CA 0.736 56.869 56.287 -0.256 0.000 1.216 190 K CB -0.380 32.023 32.500 -0.161 0.000 1.229 190 K HN 0.178 nan 8.250 nan 0.000 0.435 191 S N -1.023 114.580 115.700 -0.163 0.000 3.041 191 S HA 0.204 4.674 4.470 -0.000 0.000 0.250 191 S C -0.621 173.550 174.600 -0.714 0.000 0.898 191 S CA -0.749 57.248 58.200 -0.338 0.000 1.100 191 S CB -0.159 62.862 63.200 -0.299 0.000 1.149 191 S HN 0.438 nan 8.310 nan 0.000 0.540 192 H N -0.403 118.604 119.070 -0.105 0.000 3.085 192 H HA 0.552 5.108 4.556 -0.000 0.000 0.356 192 H C 0.352 175.563 175.328 -0.195 0.000 1.178 192 H CA -1.131 54.810 56.048 -0.178 0.000 1.214 192 H CB 1.060 30.603 29.762 -0.365 0.000 1.881 192 H HN -0.077 nan 8.280 nan 0.000 0.538 193 R N 0.745 121.215 120.500 -0.049 0.000 2.109 193 R HA 0.097 4.437 4.340 -0.000 0.000 0.227 193 R C -0.029 176.237 176.300 -0.056 0.000 1.132 193 R CA 1.347 57.407 56.100 -0.066 0.000 0.907 193 R CB -0.121 30.150 30.300 -0.048 0.000 0.825 193 R HN 0.393 nan 8.270 nan 0.000 0.432 194 S N -1.641 114.021 115.700 -0.064 0.000 2.542 194 S HA 0.520 4.990 4.470 -0.000 0.000 0.293 194 S C -1.599 172.943 174.600 -0.097 0.000 1.089 194 S CA -0.599 57.597 58.200 -0.006 0.000 0.961 194 S CB 1.416 64.629 63.200 0.021 0.000 1.062 194 S HN 0.138 nan 8.310 nan 0.000 0.483 195 Y N 1.114 121.509 120.300 0.157 0.000 2.331 195 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 195 Y C 0.418 176.455 175.900 0.228 0.000 0.960 195 Y CA -0.349 57.871 58.100 0.200 0.000 1.130 195 Y CB 1.827 40.447 38.460 0.266 0.000 1.164 195 Y HN 0.511 nan 8.280 nan 0.000 0.458 196 S N 2.161 118.079 115.700 0.364 0.000 2.549 196 S HA 0.535 5.004 4.470 -0.000 0.000 0.297 196 S C -1.160 173.538 174.600 0.163 0.000 1.115 196 S CA -0.529 57.797 58.200 0.210 0.000 1.059 196 S CB 1.125 64.384 63.200 0.099 0.000 1.046 196 S HN 0.738 nan 8.310 nan 0.000 0.506 197 c N 3.428 121.971 118.600 -0.096 0.000 2.340 197 c HA 0.678 5.247 4.570 -0.000 0.000 0.323 197 c C -0.596 173.325 174.090 -0.282 0.000 1.260 197 c CA -0.458 55.598 56.329 -0.454 0.000 1.464 197 c CB 0.247 42.332 42.510 -0.709 0.000 2.156 197 c HN 0.919 nan 8.230 nan 0.000 0.476 198 Q N 4.571 124.205 119.800 -0.275 0.000 2.341 198 Q HA 0.722 5.062 4.340 -0.000 0.000 0.268 198 Q C -1.717 174.163 176.000 -0.199 0.000 1.013 198 Q CA -0.256 55.443 55.803 -0.173 0.000 0.798 198 Q CB 1.477 30.153 28.738 -0.104 0.000 1.253 198 Q HN 0.592 nan 8.270 nan 0.000 0.457 199 V N 4.242 124.049 119.914 -0.178 0.000 2.487 199 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 199 V C -0.679 175.341 176.094 -0.123 0.000 1.028 199 V CA -0.501 61.688 62.300 -0.185 0.000 0.860 199 V CB 2.242 33.920 31.823 -0.241 0.000 0.991 199 V HN 0.930 nan 8.190 nan 0.000 0.427 200 T N 4.348 118.844 114.554 -0.098 0.000 2.779 200 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 200 T C -0.973 173.732 174.700 0.008 0.000 0.987 200 T CA -0.347 61.727 62.100 -0.043 0.000 0.966 200 T CB 0.748 69.589 68.868 -0.044 0.000 0.933 200 T HN 0.828 nan 8.240 nan 0.000 0.442 201 H N 1.580 120.597 119.070 -0.088 0.000 2.865 201 H HA 0.315 4.871 4.556 -0.000 0.000 0.362 201 H C -0.297 175.013 175.328 -0.029 0.000 1.114 201 H CA -0.496 55.514 56.048 -0.064 0.000 1.208 201 H CB 0.941 30.658 29.762 -0.075 0.000 1.727 201 H HN 0.435 nan 8.280 nan 0.000 0.534 202 E N 3.704 123.715 120.200 -0.316 0.000 2.068 202 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 202 E C 1.185 177.743 176.600 -0.069 0.000 1.358 202 E CA 1.596 57.872 56.400 -0.206 0.000 0.696 202 E CB -1.607 27.957 29.700 -0.227 0.000 1.065 202 E HN 1.094 nan 8.360 nan 0.000 0.327 203 G N -0.958 107.815 108.800 -0.045 0.000 2.284 203 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 203 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 203 G C 0.361 175.259 174.900 -0.004 0.000 1.012 203 G CA 0.296 45.383 45.100 -0.021 0.000 0.618 203 G HN 0.415 nan 8.290 nan 0.000 0.521 204 S N 2.285 117.994 115.700 0.015 0.000 2.410 204 S HA 0.596 5.066 4.470 -0.000 0.000 0.304 204 S C 0.446 175.057 174.600 0.019 0.000 1.095 204 S CA 0.199 58.415 58.200 0.026 0.000 1.089 204 S CB 1.475 64.707 63.200 0.053 0.000 0.968 204 S HN 0.586 nan 8.310 nan 0.000 0.480 205 T N 2.078 116.628 114.554 -0.006 0.000 2.874 205 T HA 0.617 4.967 4.350 -0.000 0.000 0.281 205 T C -0.069 174.609 174.700 -0.036 0.000 0.994 205 T CA -0.692 61.391 62.100 -0.028 0.000 1.015 205 T CB 0.801 69.648 68.868 -0.034 0.000 1.028 205 T HN 0.361 nan 8.240 nan 0.000 0.523 206 V N 0.759 120.636 119.914 -0.061 0.000 2.851 206 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 206 V C -0.696 175.348 176.094 -0.084 0.000 1.129 206 V CA -0.881 61.379 62.300 -0.067 0.000 0.932 206 V CB 2.001 33.777 31.823 -0.079 0.000 1.024 206 V HN 0.972 nan 8.190 nan 0.000 0.426 207 E N 3.216 123.375 120.200 -0.067 0.000 2.241 207 E HA 0.535 4.884 4.350 -0.000 0.000 0.263 207 E C -1.288 175.279 176.600 -0.054 0.000 0.882 207 E CA -0.804 55.554 56.400 -0.069 0.000 0.769 207 E CB 1.477 31.149 29.700 -0.047 0.000 1.185 207 E HN 0.525 nan 8.360 nan 0.000 0.415 208 K N 2.251 122.612 120.400 -0.065 0.000 2.203 208 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 208 K C -0.742 175.863 176.600 0.009 0.000 0.944 208 K CA -0.647 55.618 56.287 -0.037 0.000 0.829 208 K CB 2.055 34.519 32.500 -0.060 0.000 1.125 208 K HN 0.547 nan 8.250 nan 0.000 0.430 209 T N -0.697 113.880 114.554 0.038 0.000 2.906 209 T HA 0.572 4.921 4.350 -0.000 0.000 0.295 209 T C -0.345 174.430 174.700 0.124 0.000 1.061 209 T CA -0.935 61.223 62.100 0.096 0.000 1.000 209 T CB 1.713 70.627 68.868 0.076 0.000 1.103 209 T HN 0.374 nan 8.240 nan 0.000 0.486 210 V N -1.410 118.629 119.914 0.209 0.000 2.709 210 V HA 0.996 5.116 4.120 -0.000 0.000 0.308 210 V C -0.468 175.784 176.094 0.263 0.000 1.062 210 V CA -1.282 61.168 62.300 0.250 0.000 0.901 210 V CB 1.089 33.107 31.823 0.325 0.000 1.003 210 V HN 1.285 nan 8.190 nan 0.000 0.425 211 A N 4.541 127.471 122.820 0.184 0.000 2.337 211 A HA 0.939 5.259 4.320 -0.000 0.000 0.329 211 A C -2.654 174.960 177.584 0.051 0.000 1.146 211 A CA -2.170 49.913 52.037 0.077 0.000 0.800 211 A CB 1.335 20.351 19.000 0.025 0.000 1.220 211 A HN 0.766 nan 8.150 nan 0.000 0.472 212 P HA 0.069 nan 4.420 nan 0.000 0.238 212 P C -0.374 176.869 177.300 -0.095 0.000 1.434 212 P CA 1.226 64.065 63.100 -0.434 0.000 1.292 212 P CB -0.426 30.779 31.700 -0.825 0.000 1.804 213 T N -1.913 112.683 114.554 0.070 0.000 4.361 213 T HA 0.077 4.426 4.350 -0.000 0.000 0.189 213 T C 0.613 175.379 174.700 0.109 0.000 0.787 213 T CA -0.625 61.517 62.100 0.070 0.000 1.406 213 T CB -0.806 68.078 68.868 0.027 0.000 0.855 213 T HN 0.180 nan 8.240 nan 0.000 0.578 214 E N 0.851 121.143 120.200 0.154 0.000 2.072 214 E HA 0.036 4.385 4.350 -0.000 0.000 0.191 214 E C 1.177 177.828 176.600 0.085 0.000 0.985 214 E CA 1.988 58.464 56.400 0.127 0.000 0.801 214 E CB 0.130 29.913 29.700 0.139 0.000 0.750 214 E HN 0.919 nan 8.360 nan 0.000 0.452 215 C N -3.673 115.679 119.300 0.087 0.000 3.094 215 C HA 0.677 5.137 4.460 -0.000 0.000 0.323 215 C C -0.312 174.719 174.990 0.069 0.000 5.280 215 C CA -0.484 58.571 59.018 0.062 0.000 1.432 215 C CB 0.743 28.514 27.740 0.052 0.000 6.032 215 C HN 0.183 nan 8.230 nan 0.000 0.417 216 S N 0.000 115.736 115.700 0.061 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.239 58.200 0.064 0.000 1.107 216 S CB 0.000 63.225 63.200 0.042 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517