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 1tm1_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N 0.908 120.677 119.800 -0.052 0.000 2.299 2 Q HA 0.670 5.010 4.340 0.000 0.000 0.246 2 Q C -0.527 175.435 176.000 -0.063 0.000 0.935 2 Q CA -0.115 55.647 55.803 -0.068 0.000 0.887 2 Q CB 0.807 29.516 28.738 -0.049 0.000 1.223 2 Q HN 0.738 nan 8.270 nan 0.000 0.439 3 S N 1.755 117.405 115.700 -0.083 0.000 2.503 3 S HA 0.460 4.930 4.470 0.000 0.000 0.301 3 S C -1.092 173.486 174.600 -0.037 0.000 1.087 3 S CA -0.785 57.382 58.200 -0.055 0.000 1.042 3 S CB 1.866 65.024 63.200 -0.069 0.000 1.043 3 S HN 0.500 nan 8.310 nan 0.000 0.489 4 V N 4.328 124.239 119.914 -0.004 0.000 2.318 4 V HA 0.298 4.419 4.120 0.000 0.000 0.271 4 V C -2.236 173.874 176.094 0.027 0.000 1.030 4 V CA -1.875 60.433 62.300 0.013 0.000 0.844 4 V CB 0.448 32.291 31.823 0.033 0.000 1.015 4 V HN 0.666 nan 8.190 nan 0.000 0.460 5 P HA -0.009 nan 4.420 nan 0.000 0.266 5 P C 0.562 177.879 177.300 0.028 0.000 1.193 5 P CA -0.016 63.098 63.100 0.023 0.000 0.770 5 P CB 0.277 31.960 31.700 -0.029 0.000 0.836 6 Y N 1.249 121.588 120.300 0.064 0.000 2.256 6 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 6 Y C 2.108 178.047 175.900 0.064 0.000 1.155 6 Y CA 1.695 59.827 58.100 0.053 0.000 1.203 6 Y CB -1.579 36.906 38.460 0.042 0.000 0.980 6 Y HN 0.365 nan 8.280 nan 0.000 0.530 7 G N 0.729 109.081 108.800 -0.747 0.000 2.422 7 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 7 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 7 G C 1.590 176.462 174.900 -0.047 0.000 1.140 7 G CA 1.244 46.031 45.100 -0.521 0.000 0.775 7 G HN 0.409 nan 8.290 nan 0.000 0.545 8 V N 1.119 121.054 119.914 0.036 0.000 2.358 8 V HA -0.166 3.954 4.120 0.000 0.000 0.246 8 V C 3.074 179.178 176.094 0.017 0.000 1.047 8 V CA 2.180 64.516 62.300 0.061 0.000 1.035 8 V CB -0.406 31.436 31.823 0.031 0.000 0.658 8 V HN 0.354 nan 8.190 nan 0.000 0.452 9 S N -0.750 114.963 115.700 0.021 0.000 2.383 9 S HA -0.263 4.207 4.470 0.000 0.000 0.227 9 S C 1.981 176.596 174.600 0.024 0.000 1.026 9 S CA 1.605 59.818 58.200 0.021 0.000 0.981 9 S CB -0.296 62.935 63.200 0.053 0.000 0.818 9 S HN 0.685 nan 8.310 nan 0.000 0.472 10 Q N 1.010 120.838 119.800 0.046 0.000 2.167 10 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 10 Q C 1.872 177.878 176.000 0.011 0.000 0.970 10 Q CA 1.274 57.108 55.803 0.053 0.000 0.855 10 Q CB -0.254 28.546 28.738 0.103 0.000 0.911 10 Q HN 0.799 nan 8.270 nan 0.000 0.438 11 I N -3.021 117.547 120.570 -0.003 0.000 3.684 11 I HA 0.134 4.304 4.170 0.000 0.000 0.304 11 I C -0.233 175.870 176.117 -0.024 0.000 1.278 11 I CA 0.143 61.440 61.300 -0.006 0.000 1.272 11 I CB 0.110 38.122 38.000 0.020 0.000 1.029 11 I HN 0.036 nan 8.210 nan 0.000 0.458 12 K N 0.259 120.636 120.400 -0.038 0.000 3.291 12 K HA -0.213 4.107 4.320 0.000 0.000 0.290 12 K C 1.257 177.790 176.600 -0.112 0.000 1.235 12 K CA 0.451 56.699 56.287 -0.066 0.000 0.848 12 K CB -1.935 30.524 32.500 -0.069 0.000 1.295 12 K HN 0.612 nan 8.250 nan 0.000 0.497 13 A N 0.568 123.303 122.820 -0.142 0.000 1.940 13 A HA -0.111 4.210 4.320 0.000 0.000 0.219 13 A C -0.595 176.636 177.584 -0.590 0.000 1.176 13 A CA 1.548 53.402 52.037 -0.305 0.000 0.631 13 A CB -0.727 18.122 19.000 -0.252 0.000 0.814 13 A HN 0.281 nan 8.150 nan 0.000 0.446 14 P HA -0.096 nan 4.420 nan 0.000 0.220 14 P C 1.633 178.839 177.300 -0.156 0.000 1.148 14 P CA 1.598 64.525 63.100 -0.288 0.000 0.803 14 P CB -0.054 31.595 31.700 -0.086 0.000 0.782 15 A N -0.550 122.195 122.820 -0.125 0.000 1.933 15 A HA -0.161 4.159 4.320 0.000 0.000 0.218 15 A C 2.087 179.655 177.584 -0.026 0.000 1.175 15 A CA 1.294 53.297 52.037 -0.056 0.000 0.628 15 A CB -1.483 17.487 19.000 -0.050 0.000 0.814 15 A HN 0.078 nan 8.150 nan 0.000 0.444 16 L N -0.711 120.479 121.223 -0.056 0.000 2.056 16 L HA -0.152 4.188 4.340 0.000 0.000 0.207 16 L C 2.350 179.307 176.870 0.144 0.000 1.078 16 L CA 2.114 56.986 54.840 0.054 0.000 0.749 16 L CB -1.758 40.332 42.059 0.050 0.000 0.901 16 L HN 0.608 nan 8.230 nan 0.000 0.433 17 H N -0.676 118.409 119.070 0.025 0.000 2.352 17 H HA -0.141 4.416 4.556 0.000 0.000 0.299 17 H C 2.391 177.700 175.328 -0.032 0.000 1.097 17 H CA 1.398 57.442 56.048 -0.006 0.000 1.311 17 H CB 0.181 29.936 29.762 -0.011 0.000 1.377 17 H HN 0.418 nan 8.280 nan 0.000 0.504 18 S N 0.821 116.579 115.700 0.097 0.000 2.428 18 S HA -0.154 4.316 4.470 0.000 0.000 0.230 18 S C 1.837 176.436 174.600 -0.001 0.000 1.014 18 S CA 0.790 59.010 58.200 0.033 0.000 0.957 18 S CB -0.093 63.119 63.200 0.021 0.000 0.784 18 S HN 0.466 nan 8.310 nan 0.000 0.499 19 Q N 0.796 120.606 119.800 0.016 0.000 2.436 19 Q HA 0.217 4.557 4.340 0.000 0.000 0.209 19 Q C 1.348 177.224 176.000 -0.207 0.000 0.965 19 Q CA 0.515 56.314 55.803 -0.006 0.000 0.910 19 Q CB -0.209 28.615 28.738 0.144 0.000 0.980 19 Q HN 0.844 nan 8.270 nan 0.000 0.491 20 G N -0.475 108.184 108.800 -0.234 0.000 2.148 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 20 G C -0.694 173.860 174.900 -0.577 0.000 0.993 20 G CA -0.549 44.297 45.100 -0.423 0.000 0.661 20 G HN 0.219 nan 8.290 nan 0.000 0.518 21 Y N 0.733 121.033 120.300 0.000 0.000 2.341 21 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 21 Y C 1.136 177.071 175.900 0.059 0.000 0.965 21 Y CA -0.180 57.915 58.100 -0.008 0.000 1.108 21 Y CB 2.315 40.747 38.460 -0.048 0.000 1.180 21 Y HN 0.284 nan 8.280 nan 0.000 0.458 22 T N -2.037 112.606 114.554 0.148 0.000 3.328 22 T HA 0.393 4.743 4.350 0.000 0.000 0.305 22 T C 1.028 175.761 174.700 0.056 0.000 0.939 22 T CA 0.037 62.172 62.100 0.058 0.000 0.950 22 T CB -0.001 68.807 68.868 -0.099 0.000 1.182 22 T HN 1.078 nan 8.240 nan 0.000 0.545 23 G N 1.340 110.194 108.800 0.090 0.000 2.141 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 23 G C 0.150 175.081 174.900 0.051 0.000 0.982 23 G CA 0.024 45.163 45.100 0.065 0.000 0.662 23 G HN 0.870 nan 8.290 nan 0.000 0.527 24 S N 0.624 116.353 115.700 0.049 0.000 2.546 24 S HA 0.355 4.825 4.470 0.000 0.000 0.290 24 S C 1.518 176.144 174.600 0.043 0.000 1.290 24 S CA 0.969 59.190 58.200 0.034 0.000 1.069 24 S CB 0.058 63.273 63.200 0.024 0.000 0.846 24 S HN 0.819 nan 8.310 nan 0.000 0.495 25 N N 0.784 119.511 118.700 0.044 0.000 2.828 25 N HA -0.153 4.588 4.740 0.000 0.000 0.248 25 N C -0.663 174.886 175.510 0.066 0.000 1.044 25 N CA 0.935 54.017 53.050 0.054 0.000 0.851 25 N CB -1.605 36.906 38.487 0.040 0.000 1.136 25 N HN 0.342 nan 8.380 nan 0.000 0.572 26 V N 1.354 121.311 119.914 0.072 0.000 2.439 26 V HA 0.223 4.343 4.120 0.000 0.000 0.282 26 V C 0.717 176.885 176.094 0.123 0.000 1.039 26 V CA -0.443 61.904 62.300 0.079 0.000 0.913 26 V CB 1.897 33.760 31.823 0.067 0.000 0.983 26 V HN -0.025 nan 8.190 nan 0.000 0.460 27 K N 3.784 124.260 120.400 0.126 0.000 2.253 27 K HA 0.612 4.932 4.320 0.000 0.000 0.277 27 K C -1.160 175.544 176.600 0.174 0.000 1.053 27 K CA -0.431 55.980 56.287 0.207 0.000 0.892 27 K CB 1.768 34.293 32.500 0.041 0.000 1.102 27 K HN 0.452 nan 8.250 nan 0.000 0.469 28 V N 2.516 122.594 119.914 0.275 0.000 2.444 28 V HA 0.366 4.486 4.120 0.000 0.000 0.294 28 V C -0.251 176.014 176.094 0.284 0.000 1.022 28 V CA -1.029 61.394 62.300 0.204 0.000 0.850 28 V CB 1.493 33.403 31.823 0.144 0.000 0.992 28 V HN 0.854 nan 8.190 nan 0.000 0.426 29 A N 4.879 127.833 122.820 0.222 0.000 2.276 29 A HA 0.673 4.993 4.320 0.000 0.000 0.300 29 A C -0.290 177.392 177.584 0.163 0.000 1.235 29 A CA -0.351 51.834 52.037 0.247 0.000 0.867 29 A CB 0.707 19.849 19.000 0.237 0.000 1.137 29 A HN 0.692 nan 8.150 nan 0.000 0.527 30 V N 5.385 125.383 119.914 0.140 0.000 2.353 30 V HA 0.163 4.283 4.120 0.000 0.000 0.264 30 V C 0.082 176.222 176.094 0.076 0.000 1.049 30 V CA 0.095 62.449 62.300 0.091 0.000 0.896 30 V CB 0.314 32.175 31.823 0.063 0.000 1.025 30 V HN 0.716 nan 8.190 nan 0.000 0.475 31 I N 5.509 126.127 120.570 0.081 0.000 2.291 31 I HA 0.433 4.604 4.170 0.000 0.000 0.292 31 I C 0.189 176.349 176.117 0.073 0.000 1.064 31 I CA 0.490 61.829 61.300 0.065 0.000 1.269 31 I CB 0.509 38.556 38.000 0.077 0.000 1.418 31 I HN 0.681 nan 8.210 nan 0.000 0.485 32 D N 2.531 122.968 120.400 0.061 0.000 3.734 32 D HA 0.050 4.690 4.640 0.000 0.000 0.350 32 D C 0.296 176.638 176.300 0.070 0.000 1.511 32 D CA -0.125 53.935 54.000 0.100 0.000 0.956 32 D CB 1.173 42.060 40.800 0.146 0.000 1.470 32 D HN 0.295 nan 8.370 nan 0.000 0.598 33 S N 0.040 115.800 115.700 0.101 0.000 2.710 33 S HA 0.507 4.978 4.470 0.000 0.000 0.224 33 S C 0.862 175.474 174.600 0.019 0.000 0.948 33 S CA 0.988 59.225 58.200 0.061 0.000 0.949 33 S CB -0.148 63.108 63.200 0.093 0.000 0.778 33 S HN 0.966 nan 8.310 nan 0.000 0.498 34 G N 0.506 109.303 108.800 -0.006 0.000 2.525 34 G HA2 0.041 4.002 3.960 0.000 0.000 0.685 34 G HA3 0.041 4.002 3.960 0.000 0.000 0.685 34 G C -1.194 173.710 174.900 0.006 0.000 1.290 34 G CA -0.622 44.453 45.100 -0.042 0.000 0.915 34 G HN 0.570 nan 8.290 nan 0.000 0.548 35 I N 0.121 120.705 120.570 0.024 0.000 2.607 35 I HA 0.275 4.446 4.170 0.000 0.000 0.290 35 I C -0.979 175.186 176.117 0.080 0.000 1.129 35 I CA -0.809 60.520 61.300 0.047 0.000 1.042 35 I CB 2.191 40.224 38.000 0.054 0.000 1.242 35 I HN 0.547 nan 8.210 nan 0.000 0.421 36 D N 3.962 124.393 120.400 0.052 0.000 2.367 36 D HA 0.033 4.674 4.640 0.000 0.000 0.255 36 D C 1.281 177.620 176.300 0.065 0.000 1.300 36 D CA 0.171 54.210 54.000 0.064 0.000 0.959 36 D CB 0.897 41.731 40.800 0.055 0.000 1.064 36 D HN 0.585 nan 8.370 nan 0.000 0.509 37 S N 1.452 117.194 115.700 0.071 0.000 2.515 37 S HA -0.105 4.365 4.470 0.000 0.000 0.231 37 S C 1.729 176.317 174.600 -0.020 0.000 0.987 37 S CA 0.240 58.438 58.200 -0.004 0.000 0.936 37 S CB 0.068 63.199 63.200 -0.116 0.000 0.766 37 S HN 0.252 nan 8.310 nan 0.000 0.528 38 S N 0.659 116.360 115.700 0.001 0.000 2.522 38 S HA 0.041 4.511 4.470 0.000 0.000 0.227 38 S C 0.655 175.246 174.600 -0.016 0.000 0.986 38 S CA -0.118 58.070 58.200 -0.020 0.000 0.929 38 S CB -0.489 62.694 63.200 -0.029 0.000 0.769 38 S HN 0.673 nan 8.310 nan 0.000 0.529 39 H N 3.269 122.296 119.070 -0.071 0.000 2.929 39 H HA 0.064 4.620 4.556 0.000 0.000 0.317 39 H C -1.762 173.525 175.328 -0.067 0.000 1.031 39 H CA -1.228 54.766 56.048 -0.089 0.000 1.466 39 H CB 1.255 30.945 29.762 -0.119 0.000 1.482 39 H HN 0.076 nan 8.280 nan 0.000 0.561 40 P HA -0.070 nan 4.420 nan 0.000 0.230 40 P C 0.520 177.922 177.300 0.169 0.000 1.158 40 P CA 0.755 63.893 63.100 0.063 0.000 0.769 40 P CB 0.506 32.202 31.700 -0.005 0.000 0.807 41 D N -0.603 120.042 120.400 0.407 0.000 2.388 41 D HA 0.227 4.867 4.640 0.000 0.000 0.221 41 D C 0.076 176.392 176.300 0.026 0.000 1.133 41 D CA 0.078 54.196 54.000 0.197 0.000 0.831 41 D CB -0.173 40.788 40.800 0.267 0.000 0.962 41 D HN 0.127 nan 8.370 nan 0.000 0.502 42 L N 0.307 121.544 121.223 0.024 0.000 2.388 42 L HA 0.473 4.813 4.340 0.000 0.000 0.264 42 L C -0.315 176.531 176.870 -0.040 0.000 0.998 42 L CA -0.977 53.833 54.840 -0.051 0.000 0.817 42 L CB 2.675 44.682 42.059 -0.087 0.000 1.338 42 L HN -0.323 nan 8.230 nan 0.000 0.414 43 K N 2.173 122.534 120.400 -0.066 0.000 2.535 43 K HA 0.568 4.888 4.320 0.000 0.000 0.253 43 K C -1.622 174.907 176.600 -0.118 0.000 0.953 43 K CA -0.490 55.745 56.287 -0.086 0.000 0.863 43 K CB 1.842 34.295 32.500 -0.079 0.000 1.111 43 K HN 0.360 nan 8.250 nan 0.000 0.431 44 V N 3.919 123.745 119.914 -0.146 0.000 2.407 44 V HA 0.274 4.394 4.120 0.000 0.000 0.278 44 V C 0.911 176.842 176.094 -0.271 0.000 1.037 44 V CA -0.216 61.976 62.300 -0.180 0.000 0.900 44 V CB 1.135 32.888 31.823 -0.116 0.000 0.983 44 V HN 0.986 nan 8.190 nan 0.000 0.459 45 A N 3.634 126.221 122.820 -0.388 0.000 2.081 45 A HA 0.666 4.986 4.320 0.000 0.000 0.214 45 A C 1.055 178.433 177.584 -0.344 0.000 1.158 45 A CA 0.960 52.742 52.037 -0.425 0.000 0.724 45 A CB 0.004 18.642 19.000 -0.604 0.000 0.826 45 A HN 1.284 nan 8.150 nan 0.000 0.463 46 G N -3.654 104.973 108.800 -0.288 0.000 2.321 46 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 46 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 46 G C -0.320 174.882 174.900 0.503 0.000 1.287 46 G CA 0.079 45.325 45.100 0.243 0.000 0.846 46 G HN 1.675 nan 8.290 nan 0.000 0.508 47 G N -1.999 107.102 108.800 0.501 0.000 2.356 47 G HA2 0.737 4.697 3.960 0.000 0.000 0.288 47 G HA3 0.737 4.697 3.960 0.000 0.000 0.288 47 G C -0.900 173.703 174.900 -0.495 0.000 1.302 47 G CA 0.989 46.022 45.100 -0.112 0.000 0.887 47 G HN 2.539 nan 8.290 nan 0.000 0.521 48 A N -1.164 121.143 122.820 -0.855 0.000 2.605 48 A HA 0.928 5.248 4.320 0.000 0.000 0.294 48 A C -0.510 176.705 177.584 -0.615 0.000 1.062 48 A CA 0.542 52.131 52.037 -0.746 0.000 0.682 48 A CB 1.349 19.679 19.000 -1.117 0.000 1.278 48 A HN 2.156 nan 8.150 nan 0.000 0.410 49 S N 1.017 116.453 115.700 -0.440 0.000 2.475 49 S HA 0.581 5.051 4.470 0.000 0.000 0.298 49 S C 0.418 174.841 174.600 -0.294 0.000 1.119 49 S CA -0.606 57.382 58.200 -0.353 0.000 1.085 49 S CB 0.457 63.467 63.200 -0.317 0.000 1.028 49 S HN 0.539 nan 8.310 nan 0.000 0.489 50 M N 3.926 123.363 119.600 -0.272 0.000 2.371 50 M HA 0.260 4.740 4.480 0.000 0.000 0.246 50 M C -0.261 175.715 176.300 -0.539 0.000 1.103 50 M CA 0.186 55.328 55.300 -0.264 0.000 1.010 50 M CB -0.170 32.369 32.600 -0.101 0.000 1.457 50 M HN 0.316 nan 8.290 nan 0.000 0.486 51 V N 3.202 122.775 119.914 -0.568 0.000 2.389 51 V HA 0.128 4.248 4.120 0.000 0.000 0.264 51 V C -1.409 174.276 176.094 -0.681 0.000 1.049 51 V CA -0.839 60.921 62.300 -0.899 0.000 0.932 51 V CB 0.822 32.322 31.823 -0.539 0.000 1.011 51 V HN 0.127 nan 8.190 nan 0.000 0.475 52 P HA -0.158 nan 4.420 nan 0.000 0.216 52 P C 1.592 178.741 177.300 -0.252 0.000 1.153 52 P CA 1.659 64.529 63.100 -0.383 0.000 0.858 52 P CB 0.179 31.716 31.700 -0.270 0.000 0.789 53 S N -2.237 113.319 115.700 -0.241 0.000 2.575 53 S HA 0.085 4.555 4.470 0.000 0.000 0.215 53 S C 0.558 175.080 174.600 -0.131 0.000 0.966 53 S CA -0.019 58.099 58.200 -0.137 0.000 0.911 53 S CB -0.544 62.611 63.200 -0.074 0.000 0.780 53 S HN 0.121 nan 8.310 nan 0.000 0.514 54 E N 1.732 121.823 120.200 -0.182 0.000 2.675 54 E HA 0.172 4.523 4.350 0.000 0.000 0.236 54 E C -0.023 176.469 176.600 -0.180 0.000 1.059 54 E CA -0.118 56.193 56.400 -0.149 0.000 0.775 54 E CB 1.238 30.858 29.700 -0.133 0.000 1.356 54 E HN 0.521 nan 8.360 nan 0.000 0.403 55 T N -1.008 113.454 114.554 -0.153 0.000 3.113 55 T HA -0.004 4.346 4.350 0.000 0.000 0.256 55 T C 0.729 175.320 174.700 -0.180 0.000 1.131 55 T CA -0.090 61.910 62.100 -0.166 0.000 1.074 55 T CB 0.001 68.796 68.868 -0.121 0.000 0.944 55 T HN 0.028 nan 8.240 nan 0.000 0.516 56 N N 2.803 121.403 118.700 -0.166 0.000 2.485 56 N HA 0.287 5.027 4.740 0.000 0.000 0.243 56 N C -1.859 173.469 175.510 -0.303 0.000 0.987 56 N CA -2.603 50.334 53.050 -0.189 0.000 0.940 56 N CB 1.996 40.439 38.487 -0.073 0.000 1.122 56 N HN 0.031 nan 8.380 nan 0.000 0.509 57 P HA -0.009 nan 4.420 nan 0.000 0.233 57 P C 0.271 177.249 177.300 -0.536 0.000 1.167 57 P CA 0.738 63.457 63.100 -0.636 0.000 0.770 57 P CB 0.001 31.160 31.700 -0.902 0.000 0.837 58 F N -0.575 119.336 119.950 -0.065 0.000 2.732 58 F HA 0.315 4.842 4.527 0.000 0.000 0.303 58 F C 1.093 176.870 175.800 -0.039 0.000 1.110 58 F CA -0.448 57.522 58.000 -0.051 0.000 1.355 58 F CB -0.567 38.403 39.000 -0.049 0.000 1.081 58 F HN -0.079 nan 8.300 nan 0.000 0.565 59 Q N 1.338 121.167 119.800 0.048 0.000 2.333 59 Q HA 0.285 4.625 4.340 0.000 0.000 0.268 59 Q C -1.495 174.506 176.000 0.002 0.000 1.007 59 Q CA -0.379 55.441 55.803 0.028 0.000 0.810 59 Q CB 1.251 29.993 28.738 0.007 0.000 1.264 59 Q HN 0.047 nan 8.270 nan 0.000 0.452 60 D N 3.037 123.450 120.400 0.021 0.000 2.460 60 D HA 0.248 4.888 4.640 0.000 0.000 0.232 60 D C -0.417 175.901 176.300 0.030 0.000 1.079 60 D CA -0.263 53.751 54.000 0.023 0.000 0.864 60 D CB 0.658 41.480 40.800 0.037 0.000 1.048 60 D HN 0.559 nan 8.370 nan 0.000 0.523 61 N N 2.985 121.698 118.700 0.022 0.000 2.398 61 N HA -0.066 4.674 4.740 0.000 0.000 0.188 61 N C 0.884 176.418 175.510 0.040 0.000 1.122 61 N CA 0.042 53.107 53.050 0.025 0.000 0.866 61 N CB 0.339 38.832 38.487 0.011 0.000 0.970 61 N HN 0.514 nan 8.380 nan 0.000 0.462 62 N N 0.601 119.336 118.700 0.058 0.000 2.508 62 N HA -0.099 4.642 4.740 0.000 0.000 0.186 62 N C 0.801 176.384 175.510 0.123 0.000 1.034 62 N CA 1.629 54.726 53.050 0.079 0.000 0.885 62 N CB 0.494 39.030 38.487 0.081 0.000 1.135 62 N HN 0.113 nan 8.380 nan 0.000 0.435 63 S N -1.626 114.156 115.700 0.137 0.000 1.450 63 S HA -0.184 4.286 4.470 0.000 0.000 0.249 63 S C 1.202 175.924 174.600 0.203 0.000 0.835 63 S CA 0.769 59.063 58.200 0.156 0.000 1.135 63 S CB -2.253 61.068 63.200 0.201 0.000 1.298 63 S HN 0.576 nan 8.310 nan 0.000 0.506 64 H N 1.967 121.131 119.070 0.157 0.000 2.321 64 H HA 0.049 4.605 4.556 0.000 0.000 0.300 64 H C 2.254 177.652 175.328 0.117 0.000 1.087 64 H CA 2.478 58.633 56.048 0.179 0.000 1.319 64 H CB -0.918 28.919 29.762 0.127 0.000 1.379 64 H HN 0.657 nan 8.280 nan 0.000 0.501 65 G N -0.531 108.383 108.800 0.189 0.000 2.422 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 65 G C 1.774 176.675 174.900 0.002 0.000 1.146 65 G CA 1.218 46.372 45.100 0.090 0.000 0.769 65 G HN 0.424 nan 8.290 nan 0.000 0.547 66 T N -0.402 114.153 114.554 0.002 0.000 2.777 66 T HA -0.097 4.253 4.350 0.000 0.000 0.266 66 T C 2.020 176.640 174.700 -0.134 0.000 1.040 66 T CA 1.172 63.235 62.100 -0.061 0.000 1.141 66 T CB -0.336 68.506 68.868 -0.043 0.000 0.868 66 T HN 0.391 nan 8.240 nan 0.000 0.444 67 H N 0.761 119.698 119.070 -0.222 0.000 2.326 67 H HA -0.016 4.540 4.556 0.000 0.000 0.301 67 H C 2.288 177.472 175.328 -0.241 0.000 1.081 67 H CA 1.399 57.265 56.048 -0.303 0.000 1.334 67 H CB -0.383 29.094 29.762 -0.475 0.000 1.385 67 H HN 0.139 nan 8.280 nan 0.000 0.504 68 V N 1.450 121.311 119.914 -0.089 0.000 2.287 68 V HA -0.299 3.821 4.120 0.000 0.000 0.248 68 V C 3.062 179.085 176.094 -0.117 0.000 1.053 68 V CA 1.755 63.993 62.300 -0.103 0.000 1.027 68 V CB -1.253 30.495 31.823 -0.124 0.000 0.646 68 V HN 0.577 nan 8.190 nan 0.000 0.447 69 A N 0.414 123.169 122.820 -0.108 0.000 1.908 69 A HA -0.119 4.201 4.320 0.000 0.000 0.218 69 A C 2.411 179.906 177.584 -0.150 0.000 1.181 69 A CA 1.983 53.961 52.037 -0.098 0.000 0.627 69 A CB -1.201 17.754 19.000 -0.076 0.000 0.818 69 A HN 0.554 nan 8.150 nan 0.000 0.445 70 G N -1.438 107.226 108.800 -0.227 0.000 2.422 70 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 70 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 70 G C 1.507 176.261 174.900 -0.243 0.000 1.140 70 G CA 1.567 46.512 45.100 -0.257 0.000 0.775 70 G HN 0.439 nan 8.290 nan 0.000 0.545 71 T N 0.759 115.147 114.554 -0.277 0.000 2.857 71 T HA -0.066 4.284 4.350 0.000 0.000 0.266 71 T C 2.593 177.150 174.700 -0.237 0.000 1.048 71 T CA 1.070 62.986 62.100 -0.307 0.000 1.139 71 T CB -0.119 68.527 68.868 -0.369 0.000 0.874 71 T HN 0.082 nan 8.240 nan 0.000 0.455 72 V N 1.007 120.825 119.914 -0.160 0.000 2.295 72 V HA 0.017 4.138 4.120 0.000 0.000 0.246 72 V C 1.981 178.035 176.094 -0.068 0.000 1.049 72 V CA 1.736 63.983 62.300 -0.088 0.000 1.024 72 V CB -0.556 31.242 31.823 -0.041 0.000 0.648 72 V HN 0.553 nan 8.190 nan 0.000 0.447 73 A N -1.375 121.395 122.820 -0.083 0.000 2.524 73 A HA 0.709 5.029 4.320 0.000 0.000 0.267 73 A C 0.536 178.070 177.584 -0.083 0.000 0.881 73 A CA 0.321 52.320 52.037 -0.064 0.000 1.077 73 A CB -0.241 18.735 19.000 -0.041 0.000 1.220 73 A HN 0.506 nan 8.150 nan 0.000 0.488 74 A N 0.457 123.214 122.820 -0.104 0.000 2.531 74 A HA 0.484 4.804 4.320 0.000 0.000 0.236 74 A C 0.393 177.935 177.584 -0.070 0.000 1.062 74 A CA 0.256 52.235 52.037 -0.097 0.000 0.760 74 A CB -0.132 18.809 19.000 -0.099 0.000 0.995 74 A HN 0.629 nan 8.150 nan 0.000 0.501 75 L N 1.518 122.710 121.223 -0.052 0.000 2.452 75 L HA 0.095 4.436 4.340 0.000 0.000 0.267 75 L C 0.798 177.635 176.870 -0.056 0.000 1.188 75 L CA -0.413 54.395 54.840 -0.052 0.000 0.821 75 L CB 0.270 42.310 42.059 -0.031 0.000 1.102 75 L HN 0.808 nan 8.230 nan 0.000 0.470 76 N N 2.556 121.209 118.700 -0.078 0.000 2.415 76 N HA 0.180 4.920 4.740 0.000 0.000 0.246 76 N C -0.919 174.556 175.510 -0.058 0.000 1.078 76 N CA -0.141 52.858 53.050 -0.085 0.000 0.942 76 N CB -0.079 38.329 38.487 -0.132 0.000 1.140 76 N HN 0.728 nan 8.380 nan 0.000 0.501 77 N N -0.395 118.279 118.700 -0.043 0.000 3.575 77 N HA 0.168 4.908 4.740 0.000 0.000 0.343 77 N C -0.695 174.800 175.510 -0.026 0.000 1.574 77 N CA -0.495 52.537 53.050 -0.030 0.000 0.832 77 N CB -0.207 38.269 38.487 -0.018 0.000 2.151 77 N HN 0.078 nan 8.380 nan 0.000 0.552 78 S N -1.214 114.474 115.700 -0.019 0.000 2.583 78 S HA 0.446 4.916 4.470 0.000 0.000 0.239 78 S C 0.458 175.045 174.600 -0.022 0.000 0.966 78 S CA -0.599 57.588 58.200 -0.021 0.000 0.973 78 S CB -1.452 61.737 63.200 -0.018 0.000 0.794 78 S HN 0.623 nan 8.310 nan 0.000 0.463 79 I N -4.187 116.373 120.570 -0.017 0.000 3.042 79 I HA 0.880 5.050 4.170 0.000 0.000 0.310 79 I C 0.747 176.828 176.117 -0.059 0.000 1.117 79 I CA -0.505 60.784 61.300 -0.019 0.000 1.003 79 I CB 1.291 39.318 38.000 0.045 0.000 1.228 79 I HN 0.273 nan 8.210 nan 0.000 0.443 80 G N 2.619 111.301 108.800 -0.197 0.000 2.583 80 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 80 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 80 G C 0.060 174.750 174.900 -0.349 0.000 1.203 80 G CA 0.954 45.747 45.100 -0.512 0.000 0.987 80 G HN 1.772 nan 8.290 nan 0.000 0.554 81 V N -2.264 117.547 119.914 -0.172 0.000 3.284 81 V HA 0.920 5.040 4.120 0.000 0.000 0.309 81 V C -0.001 176.058 176.094 -0.058 0.000 1.190 81 V CA -0.293 61.942 62.300 -0.109 0.000 1.038 81 V CB 1.658 33.434 31.823 -0.079 0.000 1.198 81 V HN 1.730 nan 8.190 nan 0.000 0.465 82 L N 1.124 122.318 121.223 -0.049 0.000 2.385 82 L HA 0.914 5.254 4.340 0.000 0.000 0.273 82 L C 0.331 177.181 176.870 -0.034 0.000 0.990 82 L CA 0.244 55.063 54.840 -0.035 0.000 0.821 82 L CB 1.203 43.262 42.059 -0.001 0.000 1.279 82 L HN 1.103 nan 8.230 nan 0.000 0.412 83 G N 2.888 111.659 108.800 -0.049 0.000 2.572 83 G HA2 0.404 4.364 3.960 0.000 0.000 0.261 83 G HA3 0.404 4.364 3.960 0.000 0.000 0.261 83 G C 0.764 175.677 174.900 0.022 0.000 1.197 83 G CA -0.190 44.876 45.100 -0.056 0.000 0.870 83 G HN 0.596 nan 8.290 nan 0.000 0.548 84 V N 1.041 120.954 119.914 -0.001 0.000 2.343 84 V HA -0.019 4.101 4.120 0.000 0.000 0.247 84 V C 1.994 178.203 176.094 0.191 0.000 1.051 84 V CA 2.303 64.653 62.300 0.083 0.000 1.036 84 V CB -0.523 31.305 31.823 0.010 0.000 0.654 84 V HN 0.861 nan 8.190 nan 0.000 0.451 85 A N 0.176 123.045 122.820 0.082 0.000 2.978 85 A HA 0.536 4.856 4.320 0.000 0.000 0.341 85 A C -1.516 176.064 177.584 -0.006 0.000 1.105 85 A CA -0.949 51.129 52.037 0.069 0.000 0.819 85 A CB 0.449 19.484 19.000 0.059 0.000 1.080 85 A HN 0.315 nan 8.150 nan 0.000 0.476 86 P HA -0.040 nan 4.420 nan 0.000 0.230 86 P C 0.830 178.083 177.300 -0.078 0.000 1.158 86 P CA 1.013 64.055 63.100 -0.098 0.000 0.769 86 P CB 0.391 31.987 31.700 -0.173 0.000 0.807 87 S N -0.834 114.830 115.700 -0.061 0.000 2.557 87 S HA 0.341 4.811 4.470 0.000 0.000 0.223 87 S C 1.067 175.661 174.600 -0.010 0.000 0.969 87 S CA -0.380 57.796 58.200 -0.039 0.000 0.927 87 S CB -0.159 63.019 63.200 -0.037 0.000 0.806 87 S HN 0.198 nan 8.310 nan 0.000 0.489 88 A N 1.624 124.445 122.820 0.002 0.000 2.466 88 A HA 0.428 4.748 4.320 0.000 0.000 0.238 88 A C 0.420 178.020 177.584 0.028 0.000 1.074 88 A CA -0.087 51.969 52.037 0.032 0.000 0.774 88 A CB 0.169 19.196 19.000 0.046 0.000 1.015 88 A HN 0.253 nan 8.150 nan 0.000 0.498 89 S N 0.748 116.495 115.700 0.078 0.000 2.416 89 S HA 0.349 4.819 4.470 0.000 0.000 0.287 89 S C -0.357 174.288 174.600 0.075 0.000 1.139 89 S CA -0.218 58.022 58.200 0.065 0.000 1.058 89 S CB -0.012 63.321 63.200 0.222 0.000 0.967 89 S HN 0.569 nan 8.310 nan 0.000 0.495 90 L N 5.500 126.651 121.223 -0.121 0.000 2.275 90 L HA 0.525 4.865 4.340 0.000 0.000 0.288 90 L C -1.549 175.169 176.870 -0.254 0.000 1.046 90 L CA -0.283 54.521 54.840 -0.059 0.000 0.805 90 L CB 0.253 42.276 42.059 -0.061 0.000 1.193 90 L HN 0.514 nan 8.230 nan 0.000 0.426 91 Y N 3.945 124.317 120.300 0.120 0.000 2.341 91 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 91 Y C 0.357 176.302 175.900 0.075 0.000 0.965 91 Y CA -0.814 57.379 58.100 0.155 0.000 1.108 91 Y CB 1.801 40.420 38.460 0.266 0.000 1.180 91 Y HN 0.717 nan 8.280 nan 0.000 0.458 92 A N 3.589 126.495 122.820 0.142 0.000 2.343 92 A HA 0.569 4.889 4.320 0.000 0.000 0.305 92 A C -0.798 176.682 177.584 -0.173 0.000 1.308 92 A CA -0.468 51.574 52.037 0.009 0.000 0.949 92 A CB -0.298 18.713 19.000 0.018 0.000 1.148 92 A HN 0.549 nan 8.150 nan 0.000 0.545 93 V N 4.675 124.506 119.914 -0.139 0.000 2.275 93 V HA 0.196 4.316 4.120 0.000 0.000 0.272 93 V C 0.431 176.424 176.094 -0.167 0.000 1.028 93 V CA -0.531 61.618 62.300 -0.253 0.000 0.810 93 V CB 0.763 32.505 31.823 -0.135 0.000 1.043 93 V HN 0.869 nan 8.190 nan 0.000 0.453 94 K N 3.730 123.991 120.400 -0.231 0.000 2.316 94 K HA 0.362 4.682 4.320 0.000 0.000 0.289 94 K C 0.536 177.069 176.600 -0.112 0.000 1.070 94 K CA -0.093 56.100 56.287 -0.155 0.000 0.928 94 K CB 1.236 33.612 32.500 -0.207 0.000 1.039 94 K HN 0.581 nan 8.250 nan 0.000 0.480 95 V N 2.587 122.494 119.914 -0.011 0.000 3.398 95 V HA 0.311 4.431 4.120 0.000 0.000 0.298 95 V C -0.275 175.951 176.094 0.221 0.000 1.496 95 V CA -0.421 61.938 62.300 0.097 0.000 1.044 95 V CB -0.080 31.816 31.823 0.121 0.000 0.880 95 V HN 0.496 nan 8.190 nan 0.000 0.443 96 L N 1.618 122.918 121.223 0.128 0.000 2.365 96 L HA 0.899 5.239 4.340 0.000 0.000 0.273 96 L C 0.850 177.785 176.870 0.107 0.000 1.000 96 L CA -0.326 54.605 54.840 0.152 0.000 0.819 96 L CB 1.640 43.738 42.059 0.066 0.000 1.284 96 L HN 0.225 nan 8.230 nan 0.000 0.418 97 G N 0.510 109.404 108.800 0.157 0.000 2.563 97 G HA2 0.401 4.361 3.960 0.000 0.000 0.283 97 G HA3 0.401 4.361 3.960 0.000 0.000 0.283 97 G C 0.984 175.915 174.900 0.052 0.000 1.309 97 G CA 0.153 45.303 45.100 0.083 0.000 1.022 97 G HN 0.806 nan 8.290 nan 0.000 0.501 98 A N -0.039 122.801 122.820 0.033 0.000 1.958 98 A HA -0.162 4.158 4.320 0.000 0.000 0.221 98 A C 1.889 179.490 177.584 0.028 0.000 1.178 98 A CA 2.465 54.518 52.037 0.028 0.000 0.642 98 A CB -0.547 18.465 19.000 0.020 0.000 0.816 98 A HN 0.680 nan 8.150 nan 0.000 0.453 99 D N -2.169 118.250 120.400 0.032 0.000 2.363 99 D HA 0.273 4.914 4.640 0.000 0.000 0.226 99 D C 1.141 177.439 176.300 -0.002 0.000 1.020 99 D CA 0.963 54.973 54.000 0.017 0.000 0.892 99 D CB -0.715 40.098 40.800 0.021 0.000 0.900 99 D HN 0.901 nan 8.370 nan 0.000 0.531 100 G N -0.818 107.982 108.800 -0.001 0.000 2.157 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 100 G C 0.191 175.064 174.900 -0.045 0.000 0.979 100 G CA 0.389 45.460 45.100 -0.049 0.000 0.650 100 G HN 0.792 nan 8.290 nan 0.000 0.529 101 S N -0.804 114.901 115.700 0.008 0.000 2.566 101 S HA 0.894 5.364 4.470 0.000 0.000 0.298 101 S C 0.032 174.668 174.600 0.060 0.000 1.083 101 S CA 0.684 58.883 58.200 -0.002 0.000 0.978 101 S CB 2.053 65.240 63.200 -0.021 0.000 1.073 101 S HN 1.794 nan 8.310 nan 0.000 0.491 102 G N 1.959 110.738 108.800 -0.035 0.000 2.696 102 G HA2 0.498 4.458 3.960 0.000 0.000 0.295 102 G HA3 0.498 4.458 3.960 0.000 0.000 0.295 102 G C -1.533 173.086 174.900 -0.468 0.000 1.398 102 G CA -0.641 44.390 45.100 -0.115 0.000 0.920 102 G HN 0.623 nan 8.290 nan 0.000 0.492 103 Q N 0.227 119.316 119.800 -1.184 0.000 2.373 103 Q HA 0.122 4.463 4.340 0.000 0.000 0.255 103 Q C 0.702 176.484 176.000 -0.364 0.000 0.980 103 Q CA -0.295 54.991 55.803 -0.863 0.000 0.882 103 Q CB 0.922 28.847 28.738 -1.355 0.000 1.249 103 Q HN 0.636 nan 8.270 nan 0.000 0.438 104 Y N 1.077 121.208 120.300 -0.282 0.000 2.102 104 Y HA -0.327 4.224 4.550 0.000 0.000 0.280 104 Y C 2.552 178.418 175.900 -0.056 0.000 1.178 104 Y CA 2.073 60.100 58.100 -0.121 0.000 1.146 104 Y CB -0.601 37.807 38.460 -0.086 0.000 0.968 104 Y HN 0.729 nan 8.280 nan 0.000 0.504 105 S N -1.221 114.528 115.700 0.080 0.000 2.399 105 S HA -0.204 4.266 4.470 0.000 0.000 0.231 105 S C 1.752 176.510 174.600 0.264 0.000 1.022 105 S CA 1.216 59.502 58.200 0.144 0.000 0.983 105 S CB -0.862 62.426 63.200 0.148 0.000 0.803 105 S HN 0.481 nan 8.310 nan 0.000 0.480 106 W N 1.211 122.534 121.300 0.039 0.000 2.381 106 W HA 0.236 4.896 4.660 0.000 0.000 0.301 106 W C 2.042 178.562 176.519 0.002 0.000 1.205 106 W CA -0.782 56.569 57.345 0.011 0.000 1.285 106 W CB -1.356 28.102 29.460 -0.004 0.000 1.133 106 W HN 0.307 nan 8.180 nan 0.000 0.521 107 I N 0.095 120.782 120.570 0.194 0.000 2.252 107 I HA -0.249 3.921 4.170 0.000 0.000 0.245 107 I C 2.355 178.528 176.117 0.094 0.000 1.102 107 I CA 1.317 62.671 61.300 0.090 0.000 1.385 107 I CB -1.041 36.941 38.000 -0.032 0.000 1.064 107 I HN -0.165 nan 8.210 nan 0.000 0.414 108 I N 0.401 121.032 120.570 0.101 0.000 2.226 108 I HA -0.315 3.855 4.170 0.000 0.000 0.245 108 I C 2.100 178.286 176.117 0.115 0.000 1.100 108 I CA 1.185 62.544 61.300 0.099 0.000 1.374 108 I CB -0.496 37.565 38.000 0.101 0.000 1.057 108 I HN 0.278 nan 8.210 nan 0.000 0.413 109 N N 1.092 119.876 118.700 0.140 0.000 2.166 109 N HA -0.132 4.608 4.740 0.000 0.000 0.186 109 N C 1.875 177.479 175.510 0.157 0.000 1.019 109 N CA 1.582 54.716 53.050 0.140 0.000 0.856 109 N CB -0.754 37.814 38.487 0.135 0.000 0.993 109 N HN 0.441 nan 8.380 nan 0.000 0.426 110 G N 1.118 109.999 108.800 0.134 0.000 2.404 110 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 110 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 110 G C 1.667 176.683 174.900 0.195 0.000 1.174 110 G CA 0.391 45.572 45.100 0.134 0.000 0.780 110 G HN 0.266 nan 8.290 nan 0.000 0.537 111 I N 0.665 121.320 120.570 0.143 0.000 2.163 111 I HA -0.161 4.009 4.170 0.000 0.000 0.243 111 I C 2.771 178.963 176.117 0.125 0.000 1.085 111 I CA 1.151 62.526 61.300 0.125 0.000 1.347 111 I CB -0.160 37.892 38.000 0.087 0.000 1.044 111 I HN 0.126 nan 8.210 nan 0.000 0.408 112 E N -0.080 120.193 120.200 0.122 0.000 2.077 112 E HA -0.280 4.070 4.350 0.000 0.000 0.193 112 E C 1.833 178.499 176.600 0.110 0.000 0.989 112 E CA 1.499 57.956 56.400 0.094 0.000 0.800 112 E CB -0.416 29.337 29.700 0.087 0.000 0.746 112 E HN 0.628 nan 8.360 nan 0.000 0.452 113 W N 1.716 123.017 121.300 0.002 0.000 2.335 113 W HA -0.231 4.429 4.660 0.000 0.000 0.311 113 W C 2.485 178.988 176.519 -0.027 0.000 1.213 113 W CA 2.569 59.908 57.345 -0.009 0.000 1.274 113 W CB -0.297 29.161 29.460 -0.003 0.000 1.148 113 W HN 0.069 nan 8.180 nan 0.000 0.498 114 A N 0.374 123.380 122.820 0.309 0.000 1.883 114 A HA -0.220 4.100 4.320 0.000 0.000 0.217 114 A C 1.970 179.489 177.584 -0.108 0.000 1.186 114 A CA 2.176 54.290 52.037 0.130 0.000 0.624 114 A CB -1.087 18.032 19.000 0.197 0.000 0.822 114 A HN 0.411 nan 8.150 nan 0.000 0.444 115 I N -0.239 120.296 120.570 -0.059 0.000 2.179 115 I HA -0.286 3.884 4.170 0.000 0.000 0.242 115 I C 2.915 178.931 176.117 -0.167 0.000 1.088 115 I CA 1.213 62.461 61.300 -0.087 0.000 1.357 115 I CB -0.356 37.620 38.000 -0.040 0.000 1.051 115 I HN 0.344 nan 8.210 nan 0.000 0.409 116 A N 0.240 122.930 122.820 -0.218 0.000 2.067 116 A HA -0.132 4.188 4.320 0.000 0.000 0.219 116 A C 1.825 179.177 177.584 -0.386 0.000 1.158 116 A CA 1.422 53.302 52.037 -0.263 0.000 0.661 116 A CB -0.521 18.326 19.000 -0.254 0.000 0.801 116 A HN 0.475 nan 8.150 nan 0.000 0.452 117 N N 0.291 118.636 118.700 -0.592 0.000 2.235 117 N HA -0.004 4.737 4.740 0.000 0.000 0.209 117 N C -0.632 174.608 175.510 -0.451 0.000 1.122 117 N CA 0.055 52.696 53.050 -0.682 0.000 0.845 117 N CB 0.116 37.784 38.487 -1.364 0.000 1.004 117 N HN 0.360 nan 8.380 nan 0.000 0.499 118 N N 0.852 119.370 118.700 -0.304 0.000 2.758 118 N HA -0.142 4.598 4.740 0.000 0.000 0.248 118 N C -0.467 174.934 175.510 -0.181 0.000 1.076 118 N CA 0.645 53.580 53.050 -0.192 0.000 0.696 118 N CB -1.083 37.313 38.487 -0.151 0.000 0.979 118 N HN 0.294 nan 8.380 nan 0.000 0.550 119 M N 0.586 120.069 119.600 -0.195 0.000 2.239 119 M HA 0.038 4.518 4.480 0.000 0.000 0.348 119 M C 1.539 177.813 176.300 -0.045 0.000 1.239 119 M CA 0.534 55.758 55.300 -0.127 0.000 1.114 119 M CB 0.275 32.837 32.600 -0.062 0.000 1.641 119 M HN 0.025 nan 8.290 nan 0.000 0.453 120 D N 1.438 121.834 120.400 -0.006 0.000 2.249 120 D HA 0.080 4.720 4.640 0.000 0.000 0.205 120 D C 0.094 176.420 176.300 0.043 0.000 0.962 120 D CA 0.953 54.967 54.000 0.024 0.000 0.860 120 D CB 0.667 41.491 40.800 0.040 0.000 0.955 120 D HN 0.295 nan 8.370 nan 0.000 0.505 121 V N 1.306 121.253 119.914 0.056 0.000 2.808 121 V HA 0.376 4.496 4.120 0.000 0.000 0.308 121 V C -0.415 175.726 176.094 0.079 0.000 1.099 121 V CA -0.753 61.587 62.300 0.068 0.000 0.920 121 V CB 2.992 34.860 31.823 0.076 0.000 1.014 121 V HN -0.128 nan 8.190 nan 0.000 0.425 122 I N 3.272 123.889 120.570 0.078 0.000 2.433 122 I HA 0.448 4.618 4.170 0.000 0.000 0.292 122 I C -0.412 175.755 176.117 0.083 0.000 1.001 122 I CA -0.415 60.939 61.300 0.089 0.000 1.119 122 I CB 1.958 40.009 38.000 0.085 0.000 1.289 122 I HN 0.702 nan 8.210 nan 0.000 0.438 123 N N 6.704 125.456 118.700 0.087 0.000 2.392 123 N HA 0.544 5.284 4.740 0.000 0.000 0.283 123 N C -1.250 174.310 175.510 0.084 0.000 1.003 123 N CA -0.456 52.641 53.050 0.079 0.000 0.892 123 N CB 1.233 39.763 38.487 0.071 0.000 1.193 123 N HN 0.494 nan 8.380 nan 0.000 0.487 124 M N 2.418 122.067 119.600 0.082 0.000 2.006 124 M HA 0.219 4.699 4.480 0.000 0.000 0.314 124 M C -0.531 175.825 176.300 0.093 0.000 0.926 124 M CA -0.396 54.953 55.300 0.083 0.000 0.906 124 M CB 1.377 34.019 32.600 0.070 0.000 1.422 124 M HN 0.444 nan 8.290 nan 0.000 0.397 125 S N 4.494 120.274 115.700 0.133 0.000 3.983 125 S HA 0.411 4.881 4.470 0.000 0.000 0.194 125 S C -0.569 174.134 174.600 0.171 0.000 1.464 125 S CA -0.435 57.873 58.200 0.181 0.000 1.021 125 S CB -0.886 62.459 63.200 0.242 0.000 1.424 125 S HN 0.525 nan 8.310 nan 0.000 0.473 126 L N -2.219 119.049 121.223 0.075 0.000 2.720 126 L HA 1.088 5.429 4.340 0.000 0.000 0.261 126 L C -0.303 176.561 176.870 -0.009 0.000 1.046 126 L CA -0.845 54.000 54.840 0.009 0.000 0.886 126 L CB 0.835 42.891 42.059 -0.006 0.000 1.493 126 L HN 0.142 nan 8.230 nan 0.000 0.407 127 G N -1.982 106.795 108.800 -0.038 0.000 2.356 127 G HA2 0.720 4.680 3.960 0.000 0.000 0.294 127 G HA3 0.720 4.680 3.960 0.000 0.000 0.294 127 G C -1.446 173.441 174.900 -0.021 0.000 1.423 127 G CA -0.034 45.049 45.100 -0.028 0.000 0.806 127 G HN 1.284 nan 8.290 nan 0.000 0.527 128 G N -1.129 107.695 108.800 0.040 0.000 2.692 128 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 128 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 128 G C -2.005 173.003 174.900 0.180 0.000 1.423 128 G CA -0.612 44.548 45.100 0.101 0.000 0.843 128 G HN 0.453 nan 8.290 nan 0.000 0.486 129 P HA 0.075 nan 4.420 nan 0.000 0.229 129 P C 0.490 177.957 177.300 0.278 0.000 1.160 129 P CA 0.486 63.690 63.100 0.173 0.000 0.777 129 P CB 0.445 32.200 31.700 0.091 0.000 0.814 130 S N -0.668 115.145 115.700 0.188 0.000 2.568 130 S HA 0.645 5.115 4.470 0.000 0.000 0.302 130 S C 0.518 174.881 174.600 -0.394 0.000 1.082 130 S CA -0.626 57.537 58.200 -0.061 0.000 1.009 130 S CB 1.991 65.134 63.200 -0.095 0.000 1.069 130 S HN 0.114 nan 8.310 nan 0.000 0.500 131 G N 0.874 109.025 108.800 -1.082 0.000 2.532 131 G HA2 0.659 4.619 3.960 0.000 0.000 0.291 131 G HA3 0.659 4.619 3.960 0.000 0.000 0.291 131 G C -0.496 174.292 174.900 -0.187 0.000 1.349 131 G CA -0.503 44.118 45.100 -0.798 0.000 1.038 131 G HN 0.983 nan 8.290 nan 0.000 0.518 132 S N -2.621 113.118 115.700 0.064 0.000 2.556 132 S HA 0.598 5.068 4.470 0.000 0.000 0.271 132 S C 0.928 175.551 174.600 0.039 0.000 1.135 132 S CA 0.346 58.544 58.200 -0.003 0.000 0.858 132 S CB 1.486 64.658 63.200 -0.047 0.000 1.114 132 S HN 1.470 nan 8.310 nan 0.000 0.468 133 A N 1.913 124.727 122.820 -0.011 0.000 1.908 133 A HA 0.169 4.489 4.320 0.000 0.000 0.218 133 A C 2.285 179.849 177.584 -0.033 0.000 1.181 133 A CA 2.157 54.177 52.037 -0.028 0.000 0.627 133 A CB -1.558 17.426 19.000 -0.026 0.000 0.818 133 A HN 1.604 nan 8.150 nan 0.000 0.445 134 A N -0.829 121.990 122.820 -0.000 0.000 1.930 134 A HA 0.054 4.374 4.320 0.000 0.000 0.217 134 A C 2.118 179.719 177.584 0.028 0.000 1.175 134 A CA 1.601 53.647 52.037 0.015 0.000 0.627 134 A CB -0.506 18.516 19.000 0.036 0.000 0.815 134 A HN 0.671 nan 8.150 nan 0.000 0.443 135 L N -0.066 121.206 121.223 0.082 0.000 2.027 135 L HA -0.068 4.272 4.340 0.000 0.000 0.206 135 L C 2.265 179.092 176.870 -0.071 0.000 1.074 135 L CA 2.532 57.433 54.840 0.103 0.000 0.745 135 L CB -0.516 41.710 42.059 0.277 0.000 0.898 135 L HN 0.412 nan 8.230 nan 0.000 0.433 136 K N -0.584 119.633 120.400 -0.304 0.000 2.063 136 K HA -0.190 4.130 4.320 0.000 0.000 0.208 136 K C 1.969 178.369 176.600 -0.334 0.000 1.048 136 K CA 1.416 57.249 56.287 -0.757 0.000 0.928 136 K CB -0.259 31.722 32.500 -0.865 0.000 0.713 136 K HN 0.469 nan 8.250 nan 0.000 0.442 137 A N 0.837 123.553 122.820 -0.175 0.000 1.933 137 A HA -0.095 4.226 4.320 0.000 0.000 0.218 137 A C 2.253 179.799 177.584 -0.064 0.000 1.175 137 A CA 1.806 53.785 52.037 -0.097 0.000 0.628 137 A CB -0.621 18.346 19.000 -0.055 0.000 0.814 137 A HN 0.489 nan 8.150 nan 0.000 0.444 138 A N -0.019 122.774 122.820 -0.044 0.000 1.873 138 A HA 0.032 4.352 4.320 0.000 0.000 0.215 138 A C 2.343 179.923 177.584 -0.007 0.000 1.186 138 A CA 2.087 54.121 52.037 -0.006 0.000 0.616 138 A CB -1.260 17.755 19.000 0.026 0.000 0.823 138 A HN 1.115 nan 8.150 nan 0.000 0.442 139 V N -1.470 118.431 119.914 -0.021 0.000 2.407 139 V HA -0.211 3.909 4.120 0.000 0.000 0.248 139 V C 1.749 177.834 176.094 -0.015 0.000 1.055 139 V CA 2.485 64.786 62.300 0.002 0.000 1.049 139 V CB -1.067 30.786 31.823 0.050 0.000 0.662 139 V HN 0.376 nan 8.190 nan 0.000 0.455 140 D N 0.567 120.932 120.400 -0.059 0.000 2.144 140 D HA -0.138 4.502 4.640 0.000 0.000 0.199 140 D C 2.115 178.402 176.300 -0.023 0.000 0.984 140 D CA 1.898 55.872 54.000 -0.043 0.000 0.834 140 D CB -0.275 40.483 40.800 -0.069 0.000 0.955 140 D HN 0.601 nan 8.370 nan 0.000 0.465 141 K N 0.571 120.958 120.400 -0.023 0.000 2.057 141 K HA -0.072 4.249 4.320 0.000 0.000 0.206 141 K C 2.003 178.600 176.600 -0.005 0.000 1.050 141 K CA 1.143 57.422 56.287 -0.013 0.000 0.935 141 K CB -0.016 32.477 32.500 -0.011 0.000 0.715 141 K HN 0.023 nan 8.250 nan 0.000 0.439 142 A N 0.732 123.553 122.820 0.003 0.000 1.883 142 A HA -0.126 4.194 4.320 0.000 0.000 0.217 142 A C 2.231 179.821 177.584 0.010 0.000 1.186 142 A CA 1.748 53.790 52.037 0.010 0.000 0.624 142 A CB -0.681 18.334 19.000 0.026 0.000 0.822 142 A HN 0.182 nan 8.150 nan 0.000 0.444 143 V N -0.233 119.689 119.914 0.013 0.000 2.358 143 V HA -0.211 3.909 4.120 0.000 0.000 0.246 143 V C 3.026 179.125 176.094 0.007 0.000 1.047 143 V CA 1.804 64.113 62.300 0.015 0.000 1.035 143 V CB -1.178 30.656 31.823 0.018 0.000 0.658 143 V HN 0.615 nan 8.190 nan 0.000 0.452 144 A N -0.368 122.453 122.820 0.001 0.000 1.972 144 A HA -0.178 4.143 4.320 0.000 0.000 0.219 144 A C 2.322 179.905 177.584 -0.002 0.000 1.169 144 A CA 2.064 54.100 52.037 -0.002 0.000 0.635 144 A CB -0.499 18.497 19.000 -0.006 0.000 0.810 144 A HN 0.523 nan 8.150 nan 0.000 0.446 145 S N -1.710 113.988 115.700 -0.004 0.000 2.603 145 S HA 0.347 4.817 4.470 0.000 0.000 0.220 145 S C 1.370 175.968 174.600 -0.004 0.000 0.967 145 S CA 0.845 59.041 58.200 -0.008 0.000 0.920 145 S CB 0.091 63.282 63.200 -0.016 0.000 0.773 145 S HN 1.590 nan 8.310 nan 0.000 0.529 146 G N 0.677 109.480 108.800 0.005 0.000 2.179 146 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 146 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 146 G C 0.039 174.951 174.900 0.020 0.000 0.990 146 G CA -0.186 44.922 45.100 0.014 0.000 0.646 146 G HN 0.380 nan 8.290 nan 0.000 0.517 147 V N 1.448 121.373 119.914 0.017 0.000 2.546 147 V HA 0.482 4.602 4.120 0.000 0.000 0.284 147 V C 1.136 177.252 176.094 0.036 0.000 1.050 147 V CA -0.654 61.661 62.300 0.025 0.000 0.981 147 V CB 1.778 33.614 31.823 0.022 0.000 0.990 147 V HN 0.227 nan 8.190 nan 0.000 0.474 148 V N 6.012 125.954 119.914 0.046 0.000 2.470 148 V HA 0.177 4.297 4.120 0.000 0.000 0.276 148 V C 0.121 176.248 176.094 0.055 0.000 1.040 148 V CA -0.054 62.277 62.300 0.051 0.000 1.008 148 V CB 1.267 33.126 31.823 0.060 0.000 0.990 148 V HN 0.620 nan 8.190 nan 0.000 0.477 149 V N 6.487 126.433 119.914 0.054 0.000 2.384 149 V HA 0.481 4.601 4.120 0.000 0.000 0.287 149 V C -0.155 175.977 176.094 0.063 0.000 1.020 149 V CA -0.480 61.857 62.300 0.062 0.000 0.850 149 V CB 1.769 33.631 31.823 0.065 0.000 0.987 149 V HN 0.597 nan 8.190 nan 0.000 0.436 150 V N 3.743 123.697 119.914 0.066 0.000 2.604 150 V HA 0.954 5.074 4.120 0.000 0.000 0.305 150 V C 0.158 176.291 176.094 0.065 0.000 1.043 150 V CA -0.396 61.941 62.300 0.063 0.000 0.888 150 V CB 1.733 33.594 31.823 0.064 0.000 0.995 150 V HN 1.023 nan 8.190 nan 0.000 0.429 151 A N 2.939 125.794 122.820 0.058 0.000 2.539 151 A HA 0.946 5.267 4.320 0.000 0.000 0.296 151 A C -0.141 177.472 177.584 0.048 0.000 1.073 151 A CA -0.317 51.753 52.037 0.056 0.000 0.700 151 A CB 1.585 20.615 19.000 0.050 0.000 1.296 151 A HN 1.523 nan 8.150 nan 0.000 0.405 152 A N 0.329 123.183 122.820 0.056 0.000 2.498 152 A HA 0.494 4.814 4.320 0.000 0.000 0.239 152 A C 1.368 178.962 177.584 0.018 0.000 1.068 152 A CA 0.462 52.532 52.037 0.056 0.000 0.766 152 A CB -0.114 18.932 19.000 0.077 0.000 1.003 152 A HN 2.170 nan 8.150 nan 0.000 0.497 153 A N 2.090 124.915 122.820 0.008 0.000 2.014 153 A HA 0.455 4.775 4.320 0.000 0.000 0.218 153 A C 1.488 179.045 177.584 -0.046 0.000 1.163 153 A CA 1.657 53.670 52.037 -0.041 0.000 0.652 153 A CB -0.841 18.126 19.000 -0.056 0.000 0.808 153 A HN 2.848 nan 8.150 nan 0.000 0.449 154 G N -1.677 107.125 108.800 0.003 0.000 2.497 154 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 154 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 154 G C -0.871 174.068 174.900 0.066 0.000 1.288 154 G CA -0.244 44.862 45.100 0.010 0.000 0.899 154 G HN 0.223 nan 8.290 nan 0.000 0.608 155 N N 0.433 119.173 118.700 0.067 0.000 2.541 155 N HA 0.225 4.965 4.740 0.000 0.000 0.297 155 N C 0.752 176.331 175.510 0.116 0.000 1.503 155 N CA -0.303 52.840 53.050 0.155 0.000 0.919 155 N CB 1.119 39.609 38.487 0.005 0.000 1.305 155 N HN 0.520 nan 8.380 nan 0.000 0.501 156 E N 0.044 120.286 120.200 0.070 0.000 2.474 156 E HA 0.145 4.495 4.350 0.000 0.000 0.194 156 E C 1.386 178.019 176.600 0.055 0.000 1.041 156 E CA -0.046 56.381 56.400 0.044 0.000 0.874 156 E CB 0.153 29.859 29.700 0.010 0.000 0.914 156 E HN 0.460 nan 8.360 nan 0.000 0.498 157 G N 1.547 110.390 108.800 0.071 0.000 2.564 157 G HA2 -0.327 3.634 3.960 0.000 0.000 0.273 157 G HA3 -0.327 3.634 3.960 0.000 0.000 0.273 157 G C 0.353 175.284 174.900 0.052 0.000 1.242 157 G CA 0.562 45.697 45.100 0.059 0.000 0.951 157 G HN 0.365 nan 8.290 nan 0.000 0.564 158 T N -3.227 111.380 114.554 0.087 0.000 2.944 158 T HA 0.686 5.036 4.350 0.000 0.000 0.284 158 T C 0.264 175.028 174.700 0.106 0.000 1.010 158 T CA 0.595 62.776 62.100 0.136 0.000 1.025 158 T CB 2.005 71.009 68.868 0.228 0.000 1.079 158 T HN 2.029 nan 8.240 nan 0.000 0.516 159 S N 0.606 116.380 115.700 0.124 0.000 2.605 159 S HA 0.539 5.009 4.470 0.000 0.000 0.142 159 S C 0.826 175.484 174.600 0.097 0.000 1.452 159 S CA 0.314 58.567 58.200 0.089 0.000 1.240 159 S CB -0.888 62.350 63.200 0.063 0.000 1.538 159 S HN 1.847 nan 8.310 nan 0.000 0.394 160 G N 2.943 111.800 108.800 0.095 0.000 2.629 160 G HA2 -0.302 3.658 3.960 0.000 0.000 0.313 160 G HA3 -0.302 3.658 3.960 0.000 0.000 0.313 160 G C 0.861 175.790 174.900 0.048 0.000 1.217 160 G CA 0.552 45.689 45.100 0.062 0.000 0.994 160 G HN 1.111 nan 8.290 nan 0.000 0.549 161 S N 0.887 116.585 115.700 -0.003 0.000 2.556 161 S HA 0.456 4.927 4.470 0.000 0.000 0.216 161 S C 0.910 175.570 174.600 0.099 0.000 0.970 161 S CA 0.749 58.893 58.200 -0.094 0.000 0.912 161 S CB 0.205 63.331 63.200 -0.123 0.000 0.790 161 S HN 0.698 nan 8.310 nan 0.000 0.504 162 S N 1.884 117.679 115.700 0.158 0.000 2.584 162 S HA 0.301 4.771 4.470 0.000 0.000 0.273 162 S C 0.261 174.972 174.600 0.186 0.000 1.311 162 S CA -0.432 57.856 58.200 0.146 0.000 1.034 162 S CB 1.343 64.589 63.200 0.078 0.000 0.939 162 S HN 0.345 nan 8.310 nan 0.000 0.513 163 S N 1.223 116.969 115.700 0.076 0.000 2.562 163 S HA 0.213 4.683 4.470 0.000 0.000 0.281 163 S C 0.996 175.542 174.600 -0.090 0.000 1.333 163 S CA -0.092 58.056 58.200 -0.086 0.000 1.052 163 S CB 0.205 63.339 63.200 -0.111 0.000 0.884 163 S HN 0.866 nan 8.310 nan 0.000 0.506 164 T N 1.262 115.727 114.554 -0.149 0.000 3.145 164 T HA 0.272 4.622 4.350 0.000 0.000 0.281 164 T C 0.000 174.618 174.700 -0.138 0.000 1.003 164 T CA -0.360 61.678 62.100 -0.103 0.000 0.901 164 T CB -0.277 68.556 68.868 -0.059 0.000 1.112 164 T HN 0.334 nan 8.240 nan 0.000 0.535 165 V N 2.390 122.182 119.914 -0.202 0.000 2.529 165 V HA 0.538 4.659 4.120 0.000 0.000 0.292 165 V C 1.391 177.316 176.094 -0.282 0.000 1.028 165 V CA 0.023 62.188 62.300 -0.226 0.000 1.074 165 V CB 0.462 32.129 31.823 -0.261 0.000 0.958 165 V HN 0.642 nan 8.190 nan 0.000 0.481 166 G N 3.424 112.089 108.800 -0.224 0.000 2.537 166 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 166 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 166 G C -1.249 173.425 174.900 -0.375 0.000 1.310 166 G CA -0.490 44.473 45.100 -0.229 0.000 1.027 166 G HN 0.523 nan 8.290 nan 0.000 0.505 167 Y N -0.204 120.007 120.300 -0.148 0.000 2.387 167 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 167 Y C -1.119 174.715 175.900 -0.111 0.000 1.133 167 Y CA -1.913 56.052 58.100 -0.225 0.000 1.152 167 Y CB 2.507 40.833 38.460 -0.224 0.000 1.215 167 Y HN 0.311 nan 8.280 nan 0.000 0.466 168 P HA 0.033 nan 4.420 nan 0.000 0.249 168 P C 1.220 178.534 177.300 0.023 0.000 1.229 168 P CA 0.740 63.936 63.100 0.160 0.000 0.788 168 P CB 0.258 32.134 31.700 0.293 0.000 1.072 169 G N 1.524 110.285 108.800 -0.066 0.000 2.475 169 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 169 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 169 G C 1.651 176.447 174.900 -0.173 0.000 1.125 169 G CA 0.606 45.656 45.100 -0.084 0.000 0.755 169 G HN 0.311 nan 8.290 nan 0.000 0.565 170 K N -0.719 119.432 120.400 -0.416 0.000 2.365 170 K HA 0.008 4.328 4.320 0.000 0.000 0.199 170 K C -0.096 176.327 176.600 -0.294 0.000 1.045 170 K CA -0.227 55.755 56.287 -0.508 0.000 0.962 170 K CB -0.115 31.766 32.500 -1.032 0.000 0.759 170 K HN 0.309 nan 8.250 nan 0.000 0.469 171 Y N 1.131 121.422 120.300 -0.014 0.000 2.511 171 Y HA 0.053 4.603 4.550 0.000 0.000 0.332 171 Y C -1.582 174.330 175.900 0.021 0.000 1.177 171 Y CA -2.398 55.737 58.100 0.058 0.000 1.422 171 Y CB 0.310 38.834 38.460 0.108 0.000 1.271 171 Y HN 0.058 nan 8.280 nan 0.000 0.550 172 P HA -0.204 nan 4.420 nan 0.000 0.217 172 P C 1.363 178.717 177.300 0.090 0.000 1.148 172 P CA 2.244 65.406 63.100 0.103 0.000 0.828 172 P CB 0.163 31.916 31.700 0.087 0.000 0.783 173 S N -2.221 113.545 115.700 0.109 0.000 2.515 173 S HA 0.013 4.483 4.470 0.000 0.000 0.231 173 S C 0.772 175.418 174.600 0.077 0.000 0.987 173 S CA 0.218 58.462 58.200 0.072 0.000 0.936 173 S CB -0.860 62.368 63.200 0.047 0.000 0.766 173 S HN -0.118 nan 8.310 nan 0.000 0.528 174 V N 2.015 121.992 119.914 0.105 0.000 2.483 174 V HA 0.438 4.558 4.120 0.000 0.000 0.295 174 V C -0.092 176.037 176.094 0.058 0.000 1.035 174 V CA -0.983 61.372 62.300 0.091 0.000 0.896 174 V CB 1.553 33.454 31.823 0.130 0.000 0.986 174 V HN 0.366 nan 8.190 nan 0.000 0.447 175 I N 4.127 124.725 120.570 0.047 0.000 2.363 175 I HA 0.408 4.578 4.170 0.000 0.000 0.292 175 I C 0.725 176.857 176.117 0.025 0.000 1.075 175 I CA 0.190 61.510 61.300 0.033 0.000 1.333 175 I CB 0.979 39.001 38.000 0.036 0.000 1.415 175 I HN 0.713 nan 8.210 nan 0.000 0.502 176 A N 7.185 130.006 122.820 0.003 0.000 2.289 176 A HA 0.637 4.957 4.320 0.000 0.000 0.298 176 A C -0.365 177.214 177.584 -0.008 0.000 1.208 176 A CA -0.396 51.632 52.037 -0.016 0.000 0.845 176 A CB 0.581 19.544 19.000 -0.062 0.000 1.125 176 A HN 0.477 nan 8.150 nan 0.000 0.517 177 V N 3.130 123.049 119.914 0.009 0.000 2.384 177 V HA 0.616 4.736 4.120 0.000 0.000 0.287 177 V C 0.974 177.081 176.094 0.022 0.000 1.020 177 V CA -0.095 62.220 62.300 0.025 0.000 0.850 177 V CB 1.320 33.175 31.823 0.054 0.000 0.987 177 V HN 1.107 nan 8.190 nan 0.000 0.436 178 G N 2.905 111.707 108.800 0.004 0.000 2.535 178 G HA2 0.704 4.664 3.960 0.000 0.000 0.303 178 G HA3 0.704 4.664 3.960 0.000 0.000 0.303 178 G C -0.479 174.429 174.900 0.012 0.000 1.237 178 G CA -0.227 44.867 45.100 -0.009 0.000 0.986 178 G HN 1.081 nan 8.290 nan 0.000 0.494 179 A N -0.669 122.145 122.820 -0.011 0.000 2.331 179 A HA 0.723 5.043 4.320 0.000 0.000 0.320 179 A C -0.055 177.489 177.584 -0.067 0.000 1.138 179 A CA -0.438 51.602 52.037 0.005 0.000 0.790 179 A CB 1.306 20.366 19.000 0.100 0.000 1.206 179 A HN 1.785 nan 8.150 nan 0.000 0.470 180 V N 0.131 120.044 119.914 -0.002 0.000 3.103 180 V HA 0.850 4.970 4.120 0.000 0.000 0.318 180 V C -0.312 175.822 176.094 0.068 0.000 1.114 180 V CA -0.702 61.612 62.300 0.023 0.000 1.020 180 V CB 1.711 33.592 31.823 0.098 0.000 1.085 180 V HN 0.936 nan 8.190 nan 0.000 0.446 181 D N 0.604 121.045 120.400 0.069 0.000 2.539 181 D HA 0.310 4.951 4.640 0.000 0.000 0.280 181 D C 1.287 177.649 176.300 0.103 0.000 1.208 181 D CA 0.157 54.219 54.000 0.103 0.000 1.088 181 D CB 0.595 41.412 40.800 0.028 0.000 1.149 181 D HN 0.752 nan 8.370 nan 0.000 0.596 182 S N -1.566 114.093 115.700 -0.069 0.000 2.515 182 S HA -0.098 4.373 4.470 0.000 0.000 0.231 182 S C 1.442 176.008 174.600 -0.057 0.000 0.987 182 S CA 0.703 58.803 58.200 -0.167 0.000 0.936 182 S CB -0.860 61.936 63.200 -0.673 0.000 0.766 182 S HN 0.538 nan 8.310 nan 0.000 0.528 183 S N 1.056 116.736 115.700 -0.034 0.000 2.577 183 S HA 0.247 4.717 4.470 0.000 0.000 0.219 183 S C 0.420 175.031 174.600 0.018 0.000 0.962 183 S CA -0.225 57.968 58.200 -0.013 0.000 0.921 183 S CB -0.547 62.640 63.200 -0.021 0.000 0.789 183 S HN 0.380 nan 8.310 nan 0.000 0.497 184 N N 1.008 119.737 118.700 0.049 0.000 2.800 184 N HA -0.123 4.617 4.740 0.000 0.000 0.250 184 N C -0.880 174.711 175.510 0.135 0.000 1.078 184 N CA 0.919 54.016 53.050 0.078 0.000 0.804 184 N CB -1.234 37.276 38.487 0.037 0.000 1.135 184 N HN 0.559 nan 8.380 nan 0.000 0.565 185 Q N 0.677 120.544 119.800 0.112 0.000 2.261 185 Q HA 0.163 4.503 4.340 0.000 0.000 0.252 185 Q C 0.773 176.843 176.000 0.117 0.000 0.915 185 Q CA -0.274 55.622 55.803 0.154 0.000 0.915 185 Q CB 1.279 30.052 28.738 0.057 0.000 1.204 185 Q HN 0.286 nan 8.270 nan 0.000 0.421 186 R N 1.204 121.759 120.500 0.091 0.000 2.585 186 R HA 0.178 4.519 4.340 0.000 0.000 0.275 186 R C -0.501 175.663 176.300 -0.226 0.000 1.018 186 R CA 0.017 55.984 56.100 -0.222 0.000 1.072 186 R CB 0.418 30.355 30.300 -0.605 0.000 0.953 186 R HN 0.638 nan 8.270 nan 0.000 0.419 187 A N 3.318 125.930 122.820 -0.346 0.000 2.477 187 A HA 0.064 4.384 4.320 0.000 0.000 0.246 187 A C 1.410 178.650 177.584 -0.572 0.000 1.078 187 A CA 0.309 52.007 52.037 -0.566 0.000 0.770 187 A CB 0.431 18.741 19.000 -1.151 0.000 1.011 187 A HN 1.026 nan 8.150 nan 0.000 0.494 188 S N 1.882 117.350 115.700 -0.386 0.000 2.400 188 S HA -0.231 4.239 4.470 0.000 0.000 0.232 188 S C 1.313 175.822 174.600 -0.152 0.000 1.025 188 S CA 1.877 59.959 58.200 -0.197 0.000 0.993 188 S CB -0.814 62.348 63.200 -0.063 0.000 0.808 188 S HN 1.182 nan 8.310 nan 0.000 0.478 189 F N 1.921 121.867 119.950 -0.006 0.000 2.661 189 F HA 0.444 4.971 4.527 0.000 0.000 0.298 189 F C 1.026 176.814 175.800 -0.019 0.000 1.137 189 F CA -0.424 57.570 58.000 -0.009 0.000 1.454 189 F CB -1.132 37.864 39.000 -0.007 0.000 1.103 189 F HN 0.122 nan 8.300 nan 0.000 0.577 190 S N 1.414 116.973 115.700 -0.235 0.000 2.525 190 S HA 0.146 4.616 4.470 0.000 0.000 0.285 190 S C 0.546 175.120 174.600 -0.043 0.000 1.283 190 S CA -0.437 57.714 58.200 -0.081 0.000 1.072 190 S CB -0.119 62.938 63.200 -0.239 0.000 0.867 190 S HN 0.381 nan 8.310 nan 0.000 0.492 191 S N 2.808 118.501 115.700 -0.011 0.000 2.566 191 S HA 0.303 4.773 4.470 0.000 0.000 0.280 191 S C 0.121 174.613 174.600 -0.179 0.000 1.343 191 S CA -0.164 57.989 58.200 -0.078 0.000 1.036 191 S CB 0.542 63.695 63.200 -0.079 0.000 0.866 191 S HN 0.867 nan 8.310 nan 0.000 0.526 192 V N -1.084 118.662 119.914 -0.280 0.000 3.102 192 V HA 1.098 5.218 4.120 0.000 0.000 0.312 192 V C 0.089 175.701 176.094 -0.804 0.000 1.135 192 V CA -0.127 61.833 62.300 -0.567 0.000 1.022 192 V CB 1.307 32.750 31.823 -0.632 0.000 1.056 192 V HN 1.306 nan 8.190 nan 0.000 0.436 193 G N 1.328 109.354 108.800 -1.289 0.000 2.347 193 G HA2 0.303 4.264 3.960 0.000 0.000 0.321 193 G HA3 0.303 4.264 3.960 0.000 0.000 0.321 193 G C -2.763 171.809 174.900 -0.548 0.000 1.412 193 G CA 0.052 44.566 45.100 -0.977 0.000 0.990 193 G HN 0.658 nan 8.290 nan 0.000 0.637 194 P HA 0.033 nan 4.420 nan 0.000 0.226 194 P C 0.970 178.207 177.300 -0.105 0.000 1.153 194 P CA 1.170 64.214 63.100 -0.093 0.000 0.777 194 P CB 0.241 31.942 31.700 0.002 0.000 0.794 195 E N -0.520 119.592 120.200 -0.146 0.000 2.427 195 E HA 0.003 4.354 4.350 0.000 0.000 0.196 195 E C 0.707 177.232 176.600 -0.126 0.000 1.028 195 E CA -0.089 56.236 56.400 -0.126 0.000 0.864 195 E CB -0.643 28.961 29.700 -0.160 0.000 0.813 195 E HN 0.147 nan 8.360 nan 0.000 0.514 196 L N 1.284 122.409 121.223 -0.164 0.000 2.477 196 L HA 0.031 4.371 4.340 0.000 0.000 0.272 196 L C 0.589 177.418 176.870 -0.068 0.000 1.157 196 L CA 0.528 55.288 54.840 -0.132 0.000 0.889 196 L CB 0.792 42.737 42.059 -0.189 0.000 1.158 196 L HN -0.143 nan 8.230 nan 0.000 0.473 197 D N 3.150 123.529 120.400 -0.035 0.000 2.652 197 D HA 0.112 4.752 4.640 0.000 0.000 0.261 197 D C 0.082 176.395 176.300 0.021 0.000 1.024 197 D CA 1.353 55.351 54.000 -0.003 0.000 0.958 197 D CB 0.539 41.342 40.800 0.004 0.000 1.113 197 D HN 0.355 nan 8.370 nan 0.000 0.471 198 V N -2.249 117.680 119.914 0.025 0.000 3.167 198 V HA 0.666 4.786 4.120 0.000 0.000 0.310 198 V C -0.666 175.455 176.094 0.044 0.000 1.207 198 V CA -1.037 61.291 62.300 0.047 0.000 1.059 198 V CB 2.143 33.996 31.823 0.049 0.000 1.079 198 V HN -0.089 nan 8.190 nan 0.000 0.446 199 M N 1.407 121.044 119.600 0.061 0.000 2.664 199 M HA 0.963 5.443 4.480 0.000 0.000 0.314 199 M C -0.150 176.171 176.300 0.035 0.000 1.200 199 M CA -0.389 54.943 55.300 0.053 0.000 0.916 199 M CB 1.720 34.378 32.600 0.097 0.000 1.717 199 M HN 1.338 nan 8.290 nan 0.000 0.470 200 A N 1.686 124.511 122.820 0.008 0.000 2.602 200 A HA 0.895 5.215 4.320 0.000 0.000 0.290 200 A C -2.892 174.610 177.584 -0.137 0.000 1.114 200 A CA -1.431 50.563 52.037 -0.072 0.000 0.683 200 A CB 1.215 20.187 19.000 -0.046 0.000 1.281 200 A HN 0.509 nan 8.150 nan 0.000 0.416 201 P HA 0.299 nan 4.420 nan 0.000 0.267 201 P C 0.582 177.810 177.300 -0.119 0.000 1.209 201 P CA 0.902 63.846 63.100 -0.259 0.000 0.763 201 P CB 0.767 32.128 31.700 -0.566 0.000 0.816 202 G N 1.906 110.761 108.800 0.093 0.000 4.385 202 G HA2 0.275 4.235 3.960 0.000 0.000 0.283 202 G HA3 0.275 4.235 3.960 0.000 0.000 0.283 202 G C -0.657 174.429 174.900 0.310 0.000 1.020 202 G CA 0.051 45.279 45.100 0.213 0.000 0.790 202 G HN 0.385 nan 8.290 nan 0.000 0.420 203 V N 0.907 121.001 119.914 0.300 0.000 2.487 203 V HA 0.503 4.624 4.120 0.000 0.000 0.298 203 V C 0.510 176.816 176.094 0.354 0.000 1.028 203 V CA -0.471 62.018 62.300 0.315 0.000 0.860 203 V CB 1.330 33.290 31.823 0.228 0.000 0.991 203 V HN 0.396 nan 8.190 nan 0.000 0.427 204 S N 4.402 120.278 115.700 0.293 0.000 3.608 204 S HA -0.126 4.344 4.470 0.000 0.000 0.382 204 S C -0.083 174.732 174.600 0.360 0.000 0.945 204 S CA 0.125 58.499 58.200 0.290 0.000 1.256 204 S CB -1.061 62.285 63.200 0.244 0.000 0.913 204 S HN 0.507 nan 8.310 nan 0.000 0.518 205 I N 1.999 122.760 120.570 0.317 0.000 2.301 205 I HA 0.219 4.390 4.170 0.000 0.000 0.292 205 I C 0.878 177.174 176.117 0.299 0.000 1.046 205 I CA -0.249 61.212 61.300 0.268 0.000 1.282 205 I CB 0.631 38.811 38.000 0.300 0.000 1.409 205 I HN 0.323 nan 8.210 nan 0.000 0.484 206 Q N 4.032 123.942 119.800 0.184 0.000 2.304 206 Q HA 0.369 4.710 4.340 0.000 0.000 0.260 206 Q C 0.027 175.994 176.000 -0.056 0.000 0.965 206 Q CA 0.218 56.097 55.803 0.128 0.000 0.898 206 Q CB 1.995 30.789 28.738 0.094 0.000 1.196 206 Q HN 0.733 nan 8.270 nan 0.000 0.402 207 S N 0.558 116.140 115.700 -0.198 0.000 2.727 207 S HA 0.467 4.937 4.470 0.000 0.000 0.278 207 S C -1.079 173.355 174.600 -0.277 0.000 1.186 207 S CA -0.497 57.426 58.200 -0.462 0.000 0.836 207 S CB 0.964 63.461 63.200 -1.172 0.000 1.186 207 S HN 0.618 nan 8.310 nan 0.000 0.499 208 T N 1.346 115.678 114.554 -0.370 0.000 2.919 208 T HA 0.640 4.990 4.350 0.000 0.000 0.302 208 T C -0.195 174.290 174.700 -0.359 0.000 1.031 208 T CA -0.344 61.462 62.100 -0.491 0.000 1.127 208 T CB -0.004 68.376 68.868 -0.812 0.000 0.952 208 T HN 0.472 nan 8.240 nan 0.000 0.540 209 L N 2.556 123.632 121.223 -0.244 0.000 2.350 209 L HA 0.534 4.874 4.340 0.000 0.000 0.260 209 L C -2.506 174.364 176.870 0.001 0.000 1.015 209 L CA -3.115 51.663 54.840 -0.104 0.000 0.821 209 L CB 2.608 44.623 42.059 -0.073 0.000 1.370 209 L HN 0.413 nan 8.230 nan 0.000 0.416 210 P HA 0.102 nan 4.420 nan 0.000 0.268 210 P C 0.320 177.612 177.300 -0.013 0.000 1.208 210 P CA 0.424 63.542 63.100 0.030 0.000 0.777 210 P CB 0.524 32.241 31.700 0.028 0.000 0.875 211 G N 2.095 110.869 108.800 -0.044 0.000 2.256 211 G HA2 -0.305 3.655 3.960 0.000 0.000 0.272 211 G HA3 -0.305 3.655 3.960 0.000 0.000 0.272 211 G C 0.415 175.210 174.900 -0.176 0.000 1.076 211 G CA 0.198 45.245 45.100 -0.088 0.000 0.882 211 G HN 0.788 nan 8.290 nan 0.000 0.497 212 N N -1.586 116.900 118.700 -0.358 0.000 2.738 212 N HA -0.181 4.559 4.740 0.000 0.000 0.249 212 N C 0.443 175.698 175.510 -0.425 0.000 1.047 212 N CA 1.944 54.599 53.050 -0.658 0.000 0.707 212 N CB -0.393 37.844 38.487 -0.417 0.000 0.937 212 N HN 0.798 nan 8.380 nan 0.000 0.545 213 K N 0.310 120.508 120.400 -0.337 0.000 2.331 213 K HA 0.591 4.911 4.320 0.000 0.000 0.238 213 K C -0.553 175.741 176.600 -0.510 0.000 1.058 213 K CA -0.356 55.784 56.287 -0.245 0.000 0.871 213 K CB 0.899 33.358 32.500 -0.068 0.000 1.292 213 K HN 0.160 nan 8.250 nan 0.000 0.470 214 Y N -1.627 118.722 120.300 0.081 0.000 2.553 214 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 214 Y C 0.316 176.240 175.900 0.040 0.000 1.019 214 Y CA -0.838 57.285 58.100 0.038 0.000 1.032 214 Y CB 2.906 41.384 38.460 0.031 0.000 1.284 214 Y HN 0.735 nan 8.280 nan 0.000 0.466 215 G N -0.067 108.844 108.800 0.184 0.000 2.547 215 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 215 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 215 G C -2.030 173.011 174.900 0.235 0.000 1.471 215 G CA -0.594 44.616 45.100 0.183 0.000 0.798 215 G HN 0.761 nan 8.290 nan 0.000 0.504 216 A N 0.465 123.446 122.820 0.267 0.000 2.269 216 A HA 0.734 5.054 4.320 0.000 0.000 0.302 216 A C -1.114 176.707 177.584 0.396 0.000 1.266 216 A CA -0.321 51.902 52.037 0.309 0.000 0.894 216 A CB 0.199 19.340 19.000 0.234 0.000 1.147 216 A HN 0.557 nan 8.150 nan 0.000 0.537 217 Y N 1.277 121.582 120.300 0.008 0.000 2.567 217 Y HA 0.471 5.021 4.550 0.000 0.000 0.333 217 Y C 0.340 176.218 175.900 -0.036 0.000 1.106 217 Y CA -1.925 56.062 58.100 -0.188 0.000 1.157 217 Y CB 1.872 39.921 38.460 -0.685 0.000 1.277 217 Y HN 0.670 nan 8.280 nan 0.000 0.490 218 N N 0.190 118.926 118.700 0.060 0.000 2.240 218 N HA 0.707 5.447 4.740 0.000 0.000 0.302 218 N C -0.663 174.803 175.510 -0.074 0.000 1.106 218 N CA -0.491 52.606 53.050 0.079 0.000 0.778 218 N CB 2.552 41.078 38.487 0.066 0.000 1.431 218 N HN 0.821 nan 8.380 nan 0.000 0.479 219 G N -0.823 108.007 108.800 0.051 0.000 2.337 219 G HA2 -0.047 3.914 3.960 0.000 0.000 0.310 219 G HA3 -0.047 3.914 3.960 0.000 0.000 0.310 219 G C 0.476 175.523 174.900 0.245 0.000 1.534 219 G CA -0.124 44.927 45.100 -0.081 0.000 0.982 219 G HN 0.435 nan 8.290 nan 0.000 0.672 220 T N -1.624 113.090 114.554 0.267 0.000 2.929 220 T HA -0.034 4.316 4.350 0.000 0.000 0.271 220 T C 2.361 177.156 174.700 0.159 0.000 1.085 220 T CA 2.250 64.478 62.100 0.213 0.000 1.125 220 T CB -0.131 68.835 68.868 0.164 0.000 0.874 220 T HN 0.571 nan 8.240 nan 0.000 0.494 221 S N 1.276 117.067 115.700 0.151 0.000 2.402 221 S HA -0.044 4.426 4.470 0.000 0.000 0.233 221 S C 1.803 176.484 174.600 0.136 0.000 1.030 221 S CA 1.472 59.776 58.200 0.174 0.000 1.003 221 S CB -0.414 62.969 63.200 0.306 0.000 0.813 221 S HN 0.387 nan 8.310 nan 0.000 0.477 222 M N 0.564 120.264 119.600 0.167 0.000 2.388 222 M HA 0.239 4.719 4.480 0.000 0.000 0.265 222 M C 2.107 178.580 176.300 0.289 0.000 1.088 222 M CA 0.753 56.183 55.300 0.216 0.000 1.134 222 M CB -0.679 32.074 32.600 0.255 0.000 1.384 222 M HN 0.288 nan 8.290 nan 0.000 0.447 223 A N -1.246 121.717 122.820 0.239 0.000 1.872 223 A HA -0.101 4.219 4.320 0.000 0.000 0.214 223 A C 2.334 180.050 177.584 0.219 0.000 1.187 223 A CA 1.827 53.996 52.037 0.221 0.000 0.614 223 A CB -1.127 17.949 19.000 0.127 0.000 0.826 223 A HN 0.411 nan 8.150 nan 0.000 0.442 224 S N 0.173 115.966 115.700 0.155 0.000 2.368 224 S HA -0.122 4.348 4.470 0.000 0.000 0.226 224 S C -0.153 174.511 174.600 0.107 0.000 1.044 224 S CA 1.918 60.187 58.200 0.116 0.000 1.062 224 S CB -0.835 62.423 63.200 0.098 0.000 0.931 224 S HN 0.500 nan 8.310 nan 0.000 0.440 225 P HA -0.031 nan 4.420 nan 0.000 0.226 225 P C 0.471 177.759 177.300 -0.020 0.000 1.153 225 P CA 1.173 64.280 63.100 0.012 0.000 0.777 225 P CB -0.291 31.379 31.700 -0.049 0.000 0.794 226 H N -0.440 118.638 119.070 0.014 0.000 2.353 226 H HA -0.068 4.489 4.556 0.000 0.000 0.300 226 H C 1.986 177.324 175.328 0.017 0.000 1.090 226 H CA 1.415 57.466 56.048 0.004 0.000 1.327 226 H CB -0.783 28.976 29.762 -0.005 0.000 1.383 226 H HN -0.098 nan 8.280 nan 0.000 0.508 227 V N 0.304 120.309 119.914 0.151 0.000 2.488 227 V HA -0.168 3.952 4.120 0.000 0.000 0.246 227 V C 2.513 178.652 176.094 0.074 0.000 1.046 227 V CA 1.381 63.740 62.300 0.097 0.000 1.053 227 V CB -0.851 31.022 31.823 0.083 0.000 0.679 227 V HN 0.554 nan 8.190 nan 0.000 0.458 228 A N 0.846 123.707 122.820 0.068 0.000 1.877 228 A HA -0.086 4.234 4.320 0.000 0.000 0.216 228 A C 2.429 180.045 177.584 0.053 0.000 1.186 228 A CA 1.944 54.017 52.037 0.059 0.000 0.620 228 A CB -1.283 17.751 19.000 0.056 0.000 0.822 228 A HN 0.510 nan 8.150 nan 0.000 0.443 229 G N -0.543 108.279 108.800 0.037 0.000 2.442 229 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 229 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 229 G C 1.698 176.630 174.900 0.053 0.000 1.141 229 G CA 1.465 46.585 45.100 0.033 0.000 0.763 229 G HN 0.813 nan 8.290 nan 0.000 0.554 230 A N 1.069 123.924 122.820 0.059 0.000 1.930 230 A HA 0.331 4.651 4.320 0.000 0.000 0.217 230 A C 2.800 180.421 177.584 0.061 0.000 1.175 230 A CA 2.039 54.110 52.037 0.057 0.000 0.627 230 A CB -0.678 18.356 19.000 0.057 0.000 0.815 230 A HN 0.743 nan 8.150 nan 0.000 0.443 231 A N -0.011 122.848 122.820 0.065 0.000 1.902 231 A HA 0.144 4.464 4.320 0.000 0.000 0.217 231 A C 2.490 180.116 177.584 0.071 0.000 1.181 231 A CA 2.071 54.153 52.037 0.074 0.000 0.623 231 A CB -0.968 18.076 19.000 0.072 0.000 0.818 231 A HN 1.023 nan 8.150 nan 0.000 0.443 232 A N -0.211 122.648 122.820 0.065 0.000 1.902 232 A HA -0.026 4.295 4.320 0.000 0.000 0.217 232 A C 2.167 179.782 177.584 0.052 0.000 1.181 232 A CA 1.431 53.504 52.037 0.061 0.000 0.623 232 A CB -0.613 18.425 19.000 0.063 0.000 0.818 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 L N -0.596 120.663 121.223 0.059 0.000 2.012 233 L HA -0.234 4.106 4.340 0.000 0.000 0.210 233 L C 2.533 179.399 176.870 -0.008 0.000 1.073 233 L CA 1.600 56.475 54.840 0.058 0.000 0.748 233 L CB -0.635 41.467 42.059 0.071 0.000 0.891 233 L HN 0.382 nan 8.230 nan 0.000 0.431 234 I N -0.331 120.245 120.570 0.009 0.000 2.163 234 I HA -0.342 3.828 4.170 0.000 0.000 0.243 234 I C 2.456 178.525 176.117 -0.081 0.000 1.085 234 I CA 1.492 62.788 61.300 -0.006 0.000 1.347 234 I CB -0.249 37.823 38.000 0.121 0.000 1.044 234 I HN 0.223 nan 8.210 nan 0.000 0.408 235 L N 0.264 121.481 121.223 -0.010 0.000 2.141 235 L HA -0.174 4.166 4.340 0.000 0.000 0.209 235 L C 2.757 179.570 176.870 -0.095 0.000 1.094 235 L CA 1.494 56.323 54.840 -0.019 0.000 0.763 235 L CB -0.524 41.560 42.059 0.043 0.000 0.908 235 L HN 0.384 nan 8.230 nan 0.000 0.437 236 S N -0.602 115.048 115.700 -0.082 0.000 2.423 236 S HA -0.225 4.245 4.470 0.000 0.000 0.231 236 S C 1.971 176.400 174.600 -0.285 0.000 1.014 236 S CA 1.014 59.176 58.200 -0.064 0.000 0.965 236 S CB -0.168 63.074 63.200 0.071 0.000 0.785 236 S HN 0.383 nan 8.310 nan 0.000 0.495 237 K N 0.469 120.487 120.400 -0.638 0.000 2.186 237 K HA 0.022 4.342 4.320 0.000 0.000 0.202 237 K C 0.085 175.972 176.600 -1.188 0.000 1.052 237 K CA 0.634 56.096 56.287 -1.375 0.000 0.965 237 K CB 0.108 31.747 32.500 -1.435 0.000 0.746 237 K HN 0.476 nan 8.250 nan 0.000 0.457 238 H N 0.158 118.816 119.070 -0.685 0.000 2.348 238 H HA 0.189 4.745 4.556 0.000 0.000 0.232 238 H C -2.295 172.782 175.328 -0.419 0.000 1.419 238 H CA -1.823 53.743 56.048 -0.803 0.000 1.416 238 H CB 1.564 30.172 29.762 -1.924 0.000 1.510 238 H HN 0.147 nan 8.280 nan 0.000 0.507 239 P HA -0.104 nan 4.420 nan 0.000 0.226 239 P C 0.957 178.277 177.300 0.034 0.000 1.153 239 P CA 0.940 64.013 63.100 -0.045 0.000 0.777 239 P CB 0.267 31.945 31.700 -0.037 0.000 0.794 240 N N -2.507 116.232 118.700 0.065 0.000 2.273 240 N HA -0.009 4.731 4.740 0.000 0.000 0.231 240 N C -0.632 175.063 175.510 0.308 0.000 1.134 240 N CA -0.579 52.558 53.050 0.145 0.000 0.856 240 N CB -0.595 37.958 38.487 0.110 0.000 1.068 240 N HN -0.053 nan 8.380 nan 0.000 0.510 241 W N 2.264 123.593 121.300 0.049 0.000 2.272 241 W HA 0.342 5.003 4.660 0.000 0.000 0.318 241 W C 0.928 177.458 176.519 0.018 0.000 1.255 241 W CA -0.965 56.395 57.345 0.026 0.000 1.200 241 W CB 0.525 29.997 29.460 0.019 0.000 1.170 241 W HN -0.023 nan 8.180 nan 0.000 0.549 242 T N 0.086 114.749 114.554 0.181 0.000 2.788 242 T HA 0.026 4.376 4.350 0.000 0.000 0.287 242 T C 1.374 176.127 174.700 0.089 0.000 1.007 242 T CA -0.291 61.867 62.100 0.097 0.000 1.005 242 T CB 0.758 69.644 68.868 0.030 0.000 1.012 242 T HN 0.451 nan 8.240 nan 0.000 0.530 243 N N 1.072 119.810 118.700 0.063 0.000 2.137 243 N HA -0.170 4.570 4.740 0.000 0.000 0.190 243 N C 1.514 177.037 175.510 0.021 0.000 1.017 243 N CA 2.055 55.136 53.050 0.051 0.000 0.859 243 N CB -1.803 36.708 38.487 0.040 0.000 1.002 243 N HN 0.692 nan 8.380 nan 0.000 0.428 244 T N 0.480 115.033 114.554 -0.001 0.000 2.665 244 T HA -0.232 4.118 4.350 0.000 0.000 0.268 244 T C 1.825 176.481 174.700 -0.073 0.000 1.035 244 T CA 1.981 64.063 62.100 -0.031 0.000 1.151 244 T CB -0.323 68.521 68.868 -0.039 0.000 0.862 244 T HN 0.383 nan 8.240 nan 0.000 0.438 245 Q N 0.833 120.567 119.800 -0.110 0.000 2.123 245 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 245 Q C 2.187 178.075 176.000 -0.186 0.000 0.966 245 Q CA 1.223 56.870 55.803 -0.260 0.000 0.845 245 Q CB -0.635 27.815 28.738 -0.481 0.000 0.907 245 Q HN 0.376 nan 8.270 nan 0.000 0.439 246 V N 0.863 120.787 119.914 0.016 0.000 2.343 246 V HA -0.248 3.872 4.120 0.000 0.000 0.247 246 V C 2.517 178.619 176.094 0.014 0.000 1.051 246 V CA 2.176 64.543 62.300 0.111 0.000 1.036 246 V CB -0.697 31.221 31.823 0.158 0.000 0.654 246 V HN 0.432 nan 8.190 nan 0.000 0.451 247 R N 1.026 121.523 120.500 -0.005 0.000 2.073 247 R HA -0.185 4.155 4.340 0.000 0.000 0.234 247 R C 2.598 178.865 176.300 -0.056 0.000 1.134 247 R CA 2.122 58.213 56.100 -0.015 0.000 0.952 247 R CB -0.458 29.840 30.300 -0.004 0.000 0.850 247 R HN 0.662 nan 8.270 nan 0.000 0.433 248 S N 0.140 115.785 115.700 -0.092 0.000 2.382 248 S HA -0.195 4.275 4.470 0.000 0.000 0.228 248 S C 2.127 176.594 174.600 -0.221 0.000 1.027 248 S CA 1.396 59.522 58.200 -0.124 0.000 0.991 248 S CB -0.597 62.530 63.200 -0.123 0.000 0.823 248 S HN 0.572 nan 8.310 nan 0.000 0.469 249 S N 2.325 117.835 115.700 -0.316 0.000 2.382 249 S HA 0.019 4.489 4.470 0.000 0.000 0.228 249 S C 1.887 176.271 174.600 -0.360 0.000 1.027 249 S CA 1.090 58.927 58.200 -0.604 0.000 0.991 249 S CB -0.853 62.093 63.200 -0.422 0.000 0.823 249 S HN 0.524 nan 8.310 nan 0.000 0.469 250 L N 0.941 122.070 121.223 -0.157 0.000 2.072 250 L HA 0.042 4.382 4.340 0.000 0.000 0.205 250 L C 2.924 179.763 176.870 -0.051 0.000 1.079 250 L CA 1.454 56.251 54.840 -0.072 0.000 0.752 250 L CB -0.452 41.599 42.059 -0.013 0.000 0.906 250 L HN 0.356 nan 8.230 nan 0.000 0.436 251 E N 0.077 120.248 120.200 -0.047 0.000 2.106 251 E HA -0.169 4.182 4.350 0.000 0.000 0.192 251 E C 1.516 178.136 176.600 0.032 0.000 0.984 251 E CA 1.123 57.532 56.400 0.015 0.000 0.806 251 E CB -0.092 29.617 29.700 0.015 0.000 0.750 251 E HN 0.563 nan 8.360 nan 0.000 0.458 252 N N -0.214 118.415 118.700 -0.119 0.000 2.467 252 N HA -0.041 4.700 4.740 0.000 0.000 0.184 252 N C 0.766 175.947 175.510 -0.548 0.000 1.106 252 N CA 0.955 53.845 53.050 -0.268 0.000 0.892 252 N CB 0.438 38.818 38.487 -0.179 0.000 0.969 252 N HN 0.106 nan 8.380 nan 0.000 0.454 253 T N -2.654 111.727 114.554 -0.288 0.000 3.170 253 T HA 0.050 4.400 4.350 0.000 0.000 0.288 253 T C 0.707 175.445 174.700 0.064 0.000 0.992 253 T CA -0.547 61.455 62.100 -0.164 0.000 0.909 253 T CB -0.230 68.580 68.868 -0.097 0.000 1.133 253 T HN -0.016 nan 8.240 nan 0.000 0.530 254 T N 1.146 115.815 114.554 0.191 0.000 2.855 254 T HA 0.235 4.585 4.350 0.000 0.000 0.322 254 T C 0.182 175.059 174.700 0.294 0.000 1.088 254 T CA -0.158 62.080 62.100 0.229 0.000 1.104 254 T CB 0.297 69.294 68.868 0.215 0.000 0.996 254 T HN 0.152 nan 8.240 nan 0.000 0.549 255 T N 3.840 118.491 114.554 0.162 0.000 2.727 255 T HA 0.209 4.559 4.350 0.000 0.000 0.295 255 T C 0.535 175.268 174.700 0.055 0.000 0.915 255 T CA -0.655 61.521 62.100 0.126 0.000 1.066 255 T CB 0.222 69.141 68.868 0.085 0.000 0.891 255 T HN 0.421 nan 8.240 nan 0.000 0.516 256 K N 4.037 124.438 120.400 0.001 0.000 2.382 256 K HA 0.321 4.642 4.320 0.000 0.000 0.275 256 K C 0.299 176.838 176.600 -0.102 0.000 1.009 256 K CA -0.102 56.136 56.287 -0.081 0.000 0.970 256 K CB 1.106 33.512 32.500 -0.157 0.000 0.934 256 K HN 0.501 nan 8.250 nan 0.000 0.479 257 L N 0.471 121.593 121.223 -0.167 0.000 2.704 257 L HA 0.356 4.696 4.340 0.000 0.000 0.218 257 L C 1.449 178.048 176.870 -0.452 0.000 1.767 257 L CA -0.429 54.183 54.840 -0.380 0.000 2.905 257 L CB -0.359 41.369 42.059 -0.551 0.000 2.715 257 L HN 0.731 nan 8.230 nan 0.000 0.759 258 G N -0.995 107.297 108.800 -0.846 0.000 2.546 258 G HA2 0.073 4.034 3.960 0.000 0.000 0.239 258 G HA3 0.073 4.034 3.960 0.000 0.000 0.239 258 G C -1.084 173.859 174.900 0.071 0.000 1.476 258 G CA -0.281 44.638 45.100 -0.301 0.000 1.064 258 G HN 0.479 nan 8.290 nan 0.000 0.561 259 D N -1.238 119.311 120.400 0.247 0.000 2.525 259 D HA 0.102 4.743 4.640 0.000 0.000 0.235 259 D C 1.960 178.468 176.300 0.347 0.000 1.137 259 D CA 0.830 55.008 54.000 0.296 0.000 0.868 259 D CB 0.830 41.867 40.800 0.394 0.000 1.180 259 D HN 0.254 nan 8.370 nan 0.000 0.465 260 S N 3.060 118.887 115.700 0.212 0.000 2.442 260 S HA -0.215 4.255 4.470 0.000 0.000 0.236 260 S C 1.862 176.530 174.600 0.113 0.000 1.007 260 S CA 0.196 58.489 58.200 0.155 0.000 0.965 260 S CB -0.454 62.799 63.200 0.089 0.000 0.773 260 S HN 0.642 nan 8.310 nan 0.000 0.504 261 F N 1.478 121.393 119.950 -0.058 0.000 2.216 261 F HA -0.026 4.501 4.527 0.000 0.000 0.300 261 F C 1.632 177.191 175.800 -0.402 0.000 1.085 261 F CA 1.201 59.034 58.000 -0.278 0.000 1.326 261 F CB -0.152 38.576 39.000 -0.453 0.000 1.027 261 F HN 0.177 nan 8.300 nan 0.000 0.497 262 Y N -3.342 117.037 120.300 0.131 0.000 2.524 262 Y HA 0.095 4.645 4.550 0.000 0.000 0.270 262 Y C 0.927 176.638 175.900 -0.314 0.000 1.094 262 Y CA 0.515 58.556 58.100 -0.099 0.000 1.276 262 Y CB -0.223 38.216 38.460 -0.034 0.000 1.130 262 Y HN -0.010 nan 8.280 nan 0.000 0.536 263 Y N -0.743 119.628 120.300 0.120 0.000 2.527 263 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 263 Y C 1.655 177.563 175.900 0.014 0.000 1.138 263 Y CA -0.220 57.915 58.100 0.058 0.000 1.228 263 Y CB 0.465 38.966 38.460 0.068 0.000 1.252 263 Y HN 0.109 nan 8.280 nan 0.000 0.531 264 G N 1.426 110.287 108.800 0.102 0.000 2.627 264 G HA2 -0.423 3.537 3.960 0.000 0.000 0.312 264 G HA3 -0.423 3.537 3.960 0.000 0.000 0.312 264 G C 1.005 175.956 174.900 0.084 0.000 1.299 264 G CA 0.785 45.920 45.100 0.058 0.000 0.989 264 G HN 0.401 nan 8.290 nan 0.000 0.547 265 K N 1.785 122.224 120.400 0.065 0.000 2.486 265 K HA 0.396 4.716 4.320 0.000 0.000 0.194 265 K C 1.327 177.958 176.600 0.051 0.000 1.033 265 K CA 0.923 57.240 56.287 0.050 0.000 1.004 265 K CB -0.145 32.409 32.500 0.091 0.000 0.798 265 K HN 1.753 nan 8.250 nan 0.000 0.495 266 G N 1.157 110.013 108.800 0.094 0.000 2.396 266 G HA2 -0.173 3.787 3.960 0.000 0.000 0.254 266 G HA3 -0.173 3.787 3.960 0.000 0.000 0.254 266 G C -1.687 173.274 174.900 0.101 0.000 1.248 266 G CA -0.863 44.294 45.100 0.094 0.000 1.033 266 G HN 0.072 nan 8.290 nan 0.000 0.502 267 L N 1.431 122.705 121.223 0.085 0.000 2.331 267 L HA 0.677 5.017 4.340 0.000 0.000 0.278 267 L C 1.213 178.120 176.870 0.061 0.000 1.106 267 L CA -0.478 54.404 54.840 0.068 0.000 0.824 267 L CB 0.400 42.492 42.059 0.054 0.000 1.142 267 L HN 0.870 nan 8.230 nan 0.000 0.443 268 I N 2.017 122.615 120.570 0.047 0.000 2.892 268 I HA 0.258 4.428 4.170 0.000 0.000 0.287 268 I C -0.042 176.088 176.117 0.022 0.000 1.205 268 I CA 0.106 61.429 61.300 0.039 0.000 1.409 268 I CB 0.317 38.338 38.000 0.036 0.000 1.367 268 I HN 0.769 nan 8.210 nan 0.000 0.597 269 N N 4.757 123.462 118.700 0.009 0.000 2.609 269 N HA 0.141 4.881 4.740 0.000 0.000 0.268 269 N C -0.158 175.335 175.510 -0.028 0.000 1.106 269 N CA -0.607 52.430 53.050 -0.022 0.000 0.823 269 N CB 1.781 40.242 38.487 -0.044 0.000 1.263 269 N HN 0.676 nan 8.380 nan 0.000 0.533 270 V N 3.494 123.395 119.914 -0.021 0.000 2.667 270 V HA -0.102 4.018 4.120 0.000 0.000 0.252 270 V C 2.148 178.232 176.094 -0.016 0.000 1.065 270 V CA 2.023 64.318 62.300 -0.009 0.000 1.083 270 V CB -0.291 31.532 31.823 -0.001 0.000 0.692 270 V HN 0.780 nan 8.190 nan 0.000 0.468 271 Q N 0.109 119.882 119.800 -0.045 0.000 2.030 271 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 271 Q C 2.216 178.197 176.000 -0.030 0.000 0.986 271 Q CA 2.520 58.294 55.803 -0.047 0.000 0.843 271 Q CB -0.406 28.286 28.738 -0.078 0.000 0.904 271 Q HN 0.698 nan 8.270 nan 0.000 0.420 272 A N 0.562 123.342 122.820 -0.068 0.000 1.930 272 A HA -0.064 4.257 4.320 0.000 0.000 0.217 272 A C 2.269 179.900 177.584 0.078 0.000 1.175 272 A CA 1.574 53.596 52.037 -0.025 0.000 0.627 272 A CB -0.917 18.032 19.000 -0.086 0.000 0.815 272 A HN 0.580 nan 8.150 nan 0.000 0.443 273 A N -0.330 122.506 122.820 0.026 0.000 1.972 273 A HA 0.199 4.519 4.320 0.000 0.000 0.219 273 A C 2.189 179.902 177.584 0.214 0.000 1.169 273 A CA 1.820 53.857 52.037 0.001 0.000 0.635 273 A CB -0.660 18.328 19.000 -0.020 0.000 0.810 273 A HN 1.106 nan 8.150 nan 0.000 0.446 274 A N -1.289 121.632 122.820 0.168 0.000 2.307 274 A HA 0.262 4.582 4.320 0.000 0.000 0.218 274 A C 0.906 178.602 177.584 0.187 0.000 1.228 274 A CA -0.146 51.998 52.037 0.178 0.000 0.857 274 A CB -0.070 18.950 19.000 0.033 0.000 0.897 274 A HN 0.457 nan 8.150 nan 0.000 0.495 275 Q N -0.442 119.463 119.800 0.175 0.000 2.317 275 Q HA 0.164 4.505 4.340 0.000 0.000 0.229 275 Q C 0.656 176.641 176.000 -0.025 0.000 0.984 275 Q CA -0.348 55.464 55.803 0.015 0.000 0.911 275 Q CB 0.263 29.031 28.738 0.050 0.000 1.217 275 Q HN 0.552 nan 8.270 nan 0.000 0.501 276 H N 0.213 119.239 119.070 -0.072 0.000 2.321 276 H HA -0.057 4.500 4.556 0.000 0.000 0.300 276 H C 0.101 175.004 175.328 -0.709 0.000 1.087 276 H CA 1.241 57.082 56.048 -0.345 0.000 1.319 276 H CB 0.111 29.552 29.762 -0.536 0.000 1.379 276 H HN 0.499 nan 8.280 nan 0.000 0.501 277 H N -0.365 118.641 119.070 -0.107 0.000 2.459 277 H HA 0.324 4.880 4.556 0.000 0.000 0.332 277 H C -0.388 174.844 175.328 -0.160 0.000 1.094 277 H CA -0.390 55.558 56.048 -0.167 0.000 1.224 277 H CB 0.946 30.729 29.762 0.035 0.000 1.449 277 H HN 0.292 nan 8.280 nan 0.000 0.484 278 H N 3.064 122.232 119.070 0.163 0.000 2.466 278 H HA 0.314 4.870 4.556 0.000 0.000 0.338 278 H C -0.209 175.145 175.328 0.045 0.000 1.091 278 H CA -0.836 55.222 56.048 0.016 0.000 1.207 278 H CB 1.089 30.821 29.762 -0.050 0.000 1.466 278 H HN 0.731 nan 8.280 nan 0.000 0.493 279 H N 0.258 119.375 119.070 0.078 0.000 3.017 279 H HA 0.240 4.796 4.556 0.000 0.000 0.346 279 H C -0.971 174.294 175.328 -0.106 0.000 1.286 279 H CA -1.001 55.005 56.048 -0.071 0.000 1.120 279 H CB 0.890 30.618 29.762 -0.056 0.000 1.860 279 H HN 0.615 nan 8.280 nan 0.000 0.542 280 H N 1.162 120.322 119.070 0.150 0.000 2.707 280 H HA 0.202 4.758 4.556 0.000 0.000 0.359 280 H C 0.334 175.710 175.328 0.081 0.000 1.113 280 H CA 0.253 56.372 56.048 0.118 0.000 1.422 280 H CB 0.899 30.714 29.762 0.088 0.000 1.443 280 H HN 0.539 nan 8.280 nan 0.000 0.591 281 H N 0.000 119.187 119.070 0.194 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.137 56.048 0.149 0.000 1.023 281 H CB 0.000 29.816 29.762 0.091 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496