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 2h6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTVPVKLINE QVSYASDITV GSNKQKLTVV IDTGSSDLWV PDSQVScQAG DATA SEQUENCE XQGQDPNFcK NEGTYSPSSS SSSQNLNSPF SIEYGDGTTS QGTWYKDTIG DATA SEQUENCE FGGISITKQQ FADVTSTSVD QGILGIGYKT HEAEGNYDNV PVTLKNQGII DATA SEQUENCE SKNAYSLYLN SRQATSGQII FGGVDNAKYS GTLIALPVTS DNELRIHLNT DATA SEQUENCE VKVAGQSINA DXVDVLLDSG TTITYLQQGV ADQVISAFNG QETYDANGNL DATA SEQUENCE FYLVDcNLSG SVDFAFDKNA KISVPASEFT APLYTEDGQV YDQcQLLFGT DATA SEQUENCE SDYNILGDNF LRSAYIVYDL DDNEISLAQV KYTTASNIAA LT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.053 176.000 0.088 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 2 T N -3.201 111.409 114.554 0.092 0.000 2.885 2 T HA 0.770 5.122 4.350 0.003 0.000 0.285 2 T C -0.201 174.587 174.700 0.146 0.000 1.019 2 T CA -0.693 61.485 62.100 0.129 0.000 1.010 2 T CB 1.927 70.859 68.868 0.108 0.000 1.022 2 T HN -0.071 nan 8.240 nan 0.000 0.466 3 V N 4.032 124.079 119.914 0.223 0.000 2.465 3 V HA 0.373 4.495 4.120 0.003 0.000 0.263 3 V C -2.395 173.881 176.094 0.303 0.000 0.981 3 V CA -1.685 60.768 62.300 0.254 0.000 0.838 3 V CB 0.909 32.913 31.823 0.301 0.000 1.068 3 V HN 0.832 nan 8.190 nan 0.000 0.458 4 P HA 0.276 nan 4.420 nan 0.000 0.268 4 P C -0.677 176.734 177.300 0.184 0.000 1.205 4 P CA 0.252 63.448 63.100 0.161 0.000 0.771 4 P CB 1.973 33.739 31.700 0.110 0.000 0.858 5 V N 2.525 122.532 119.914 0.154 0.000 2.925 5 V HA 0.363 4.485 4.120 0.003 0.000 0.311 5 V C 0.217 176.363 176.094 0.088 0.000 1.104 5 V CA -0.979 61.409 62.300 0.147 0.000 0.954 5 V CB 2.309 34.239 31.823 0.179 0.000 1.022 5 V HN 0.493 nan 8.190 nan 0.000 0.427 6 K N 2.872 123.319 120.400 0.077 0.000 2.205 6 K HA 0.586 4.907 4.320 0.003 0.000 0.279 6 K C -1.200 175.432 176.600 0.054 0.000 1.027 6 K CA -0.455 55.873 56.287 0.069 0.000 0.932 6 K CB 0.788 33.324 32.500 0.061 0.000 1.032 6 K HN 0.639 nan 8.250 nan 0.000 0.466 7 L N 6.713 127.981 121.223 0.075 0.000 2.272 7 L HA 0.354 4.696 4.340 0.003 0.000 0.284 7 L C -0.196 176.758 176.870 0.140 0.000 1.045 7 L CA -0.690 54.211 54.840 0.102 0.000 0.842 7 L CB 0.841 42.966 42.059 0.109 0.000 1.224 7 L HN 0.618 nan 8.230 nan 0.000 0.430 8 I N 3.368 123.974 120.570 0.060 0.000 2.452 8 I HA 0.015 4.187 4.170 0.003 0.000 0.287 8 I C 0.640 176.695 176.117 -0.103 0.000 1.079 8 I CA -0.099 61.199 61.300 -0.004 0.000 1.387 8 I CB 0.561 38.538 38.000 -0.039 0.000 1.404 8 I HN 0.545 nan 8.210 nan 0.000 0.522 9 N N 7.197 125.794 118.700 -0.171 0.000 2.405 9 N HA 0.006 4.748 4.740 0.003 0.000 0.260 9 N C 0.219 175.505 175.510 -0.374 0.000 1.152 9 N CA 0.154 52.899 53.050 -0.508 0.000 0.948 9 N CB 0.644 38.943 38.487 -0.313 0.000 1.111 9 N HN 0.448 nan 8.380 nan 0.000 0.485 10 E N 3.072 123.018 120.200 -0.423 0.000 2.423 10 E HA -0.025 4.326 4.350 0.003 0.000 0.198 10 E C 0.306 176.760 176.600 -0.243 0.000 1.038 10 E CA -0.030 56.217 56.400 -0.254 0.000 1.011 10 E CB 0.089 29.671 29.700 -0.198 0.000 1.118 10 E HN 0.638 nan 8.360 nan 0.000 0.451 11 Q N -1.391 118.227 119.800 -0.303 0.000 2.169 11 Q HA -0.237 4.105 4.340 0.003 0.000 0.193 11 Q C 1.253 177.152 176.000 -0.168 0.000 0.674 11 Q CA 1.915 57.587 55.803 -0.220 0.000 1.468 11 Q CB -2.697 25.960 28.738 -0.135 0.000 1.784 11 Q HN 0.413 nan 8.270 nan 0.000 0.697 12 V N -3.548 116.263 119.914 -0.172 0.000 3.382 12 V HA 0.623 4.744 4.120 0.003 0.000 0.296 12 V C 0.290 176.332 176.094 -0.086 0.000 1.529 12 V CA 0.769 63.010 62.300 -0.098 0.000 1.048 12 V CB 0.730 32.509 31.823 -0.073 0.000 0.878 12 V HN 0.850 nan 8.190 nan 0.000 0.442 13 S N -1.148 114.445 115.700 -0.179 0.000 2.683 13 S HA 0.681 5.152 4.470 0.003 0.000 0.264 13 S C -1.796 172.605 174.600 -0.332 0.000 1.066 13 S CA -0.676 57.466 58.200 -0.098 0.000 0.846 13 S CB 1.029 64.190 63.200 -0.066 0.000 1.114 13 S HN 0.278 nan 8.310 nan 0.000 0.476 14 Y N 0.271 120.520 120.300 -0.085 0.000 2.376 14 Y HA 0.841 5.393 4.550 0.003 0.000 0.340 14 Y C 0.423 176.257 175.900 -0.110 0.000 0.965 14 Y CA -0.048 57.997 58.100 -0.092 0.000 1.078 14 Y CB 2.169 40.573 38.460 -0.094 0.000 1.193 14 Y HN 1.180 nan 8.280 nan 0.000 0.452 15 A N 1.459 124.266 122.820 -0.023 0.000 2.430 15 A HA 0.938 5.259 4.320 0.003 0.000 0.300 15 A C -0.949 176.601 177.584 -0.056 0.000 1.124 15 A CA -0.700 51.296 52.037 -0.069 0.000 0.766 15 A CB 1.570 20.506 19.000 -0.107 0.000 1.328 15 A HN 0.566 nan 8.150 nan 0.000 0.424 16 S N 0.173 115.820 115.700 -0.090 0.000 2.570 16 S HA 0.535 5.007 4.470 0.003 0.000 0.286 16 S C -1.603 172.949 174.600 -0.079 0.000 1.099 16 S CA -0.690 57.468 58.200 -0.071 0.000 0.913 16 S CB 1.484 64.629 63.200 -0.091 0.000 1.085 16 S HN 0.687 nan 8.310 nan 0.000 0.480 17 D N 2.403 122.781 120.400 -0.037 0.000 2.264 17 D HA 0.478 5.120 4.640 0.003 0.000 0.250 17 D C 0.151 176.450 176.300 -0.001 0.000 1.113 17 D CA -0.076 53.907 54.000 -0.028 0.000 0.871 17 D CB 0.693 41.490 40.800 -0.004 0.000 1.167 17 D HN 0.531 nan 8.370 nan 0.000 0.447 18 I N -1.814 118.741 120.570 -0.025 0.000 3.206 18 I HA 0.703 4.875 4.170 0.003 0.000 0.313 18 I C -0.282 175.827 176.117 -0.012 0.000 1.103 18 I CA -0.879 60.434 61.300 0.023 0.000 0.985 18 I CB 2.417 40.392 38.000 -0.041 0.000 1.240 18 I HN 0.221 nan 8.210 nan 0.000 0.464 19 T N -0.274 114.275 114.554 -0.009 0.000 2.906 19 T HA 0.703 5.055 4.350 0.003 0.000 0.295 19 T C -0.777 173.879 174.700 -0.073 0.000 1.061 19 T CA -0.696 61.387 62.100 -0.029 0.000 1.000 19 T CB 1.829 70.692 68.868 -0.008 0.000 1.103 19 T HN 0.498 nan 8.240 nan 0.000 0.486 20 V N 2.306 122.178 119.914 -0.069 0.000 2.383 20 V HA 0.734 4.856 4.120 0.003 0.000 0.264 20 V C 0.895 177.016 176.094 0.045 0.000 1.001 20 V CA 0.432 62.644 62.300 -0.147 0.000 0.828 20 V CB -0.202 31.328 31.823 -0.488 0.000 1.069 20 V HN 1.636 nan 8.190 nan 0.000 0.451 21 G N 3.373 112.215 108.800 0.071 0.000 2.428 21 G HA2 -0.111 3.850 3.960 0.003 0.000 0.202 21 G HA3 -0.111 3.850 3.960 0.003 0.000 0.202 21 G C 0.941 175.911 174.900 0.116 0.000 1.247 21 G CA 0.340 45.528 45.100 0.147 0.000 1.020 21 G HN 1.086 nan 8.290 nan 0.000 0.529 22 S N 0.420 116.198 115.700 0.130 0.000 2.378 22 S HA -0.288 4.183 4.470 0.003 0.000 0.229 22 S C 1.708 176.348 174.600 0.067 0.000 1.052 22 S CA 2.640 60.891 58.200 0.085 0.000 1.084 22 S CB -0.624 62.625 63.200 0.081 0.000 0.950 22 S HN 1.715 nan 8.310 nan 0.000 0.440 23 N N 0.950 119.697 118.700 0.079 0.000 2.370 23 N HA 0.159 4.901 4.740 0.003 0.000 0.198 23 N C -0.035 175.507 175.510 0.053 0.000 1.156 23 N CA 0.142 53.226 53.050 0.056 0.000 0.839 23 N CB -0.570 37.942 38.487 0.043 0.000 0.989 23 N HN 0.553 nan 8.380 nan 0.000 0.468 24 K N 0.130 120.565 120.400 0.059 0.000 3.035 24 K HA -0.240 4.082 4.320 0.003 0.000 0.262 24 K C -0.779 175.845 176.600 0.040 0.000 1.024 24 K CA 0.478 56.787 56.287 0.037 0.000 0.748 24 K CB -1.347 31.165 32.500 0.019 0.000 1.247 24 K HN 0.590 nan 8.250 nan 0.000 0.482 25 Q N 1.017 120.862 119.800 0.075 0.000 2.304 25 Q HA -0.017 4.325 4.340 0.003 0.000 0.301 25 Q C 0.078 176.099 176.000 0.035 0.000 1.063 25 Q CA 0.648 56.497 55.803 0.077 0.000 0.947 25 Q CB 0.519 29.360 28.738 0.172 0.000 1.201 25 Q HN 0.003 nan 8.270 nan 0.000 0.389 26 K N 2.767 123.178 120.400 0.019 0.000 2.205 26 K HA 0.482 4.804 4.320 0.003 0.000 0.279 26 K C -0.701 175.886 176.600 -0.021 0.000 1.027 26 K CA -0.354 55.930 56.287 -0.005 0.000 0.932 26 K CB 0.772 33.269 32.500 -0.005 0.000 1.032 26 K HN 0.365 nan 8.250 nan 0.000 0.466 27 L N 0.839 122.033 121.223 -0.048 0.000 2.506 27 L HA 0.315 4.657 4.340 0.003 0.000 0.257 27 L C -0.645 176.171 176.870 -0.091 0.000 0.964 27 L CA -0.510 54.284 54.840 -0.077 0.000 0.836 27 L CB 2.479 44.469 42.059 -0.116 0.000 1.384 27 L HN 0.475 nan 8.230 nan 0.000 0.410 28 T N 1.727 116.219 114.554 -0.103 0.000 2.815 28 T HA 0.708 5.060 4.350 0.003 0.000 0.289 28 T C -0.688 173.920 174.700 -0.154 0.000 1.000 28 T CA -0.589 61.446 62.100 -0.108 0.000 0.958 28 T CB 1.360 70.180 68.868 -0.080 0.000 0.944 28 T HN 0.444 nan 8.240 nan 0.000 0.442 29 V N 0.807 120.610 119.914 -0.185 0.000 2.914 29 V HA 0.764 4.886 4.120 0.003 0.000 0.314 29 V C -0.007 175.956 176.094 -0.218 0.000 1.084 29 V CA -1.151 61.001 62.300 -0.248 0.000 0.963 29 V CB 1.615 33.245 31.823 -0.322 0.000 1.025 29 V HN 0.558 nan 8.190 nan 0.000 0.432 30 V N 4.559 124.333 119.914 -0.233 0.000 2.521 30 V HA 0.175 4.297 4.120 0.003 0.000 0.286 30 V C 0.417 176.404 176.094 -0.178 0.000 1.034 30 V CA -0.063 62.133 62.300 -0.174 0.000 1.045 30 V CB 0.749 32.475 31.823 -0.162 0.000 0.974 30 V HN 0.639 nan 8.190 nan 0.000 0.480 31 I N 4.613 125.099 120.570 -0.139 0.000 2.379 31 I HA 0.246 4.418 4.170 0.003 0.000 0.290 31 I C 0.030 176.055 176.117 -0.153 0.000 1.063 31 I CA 0.209 61.403 61.300 -0.178 0.000 1.351 31 I CB 0.790 38.675 38.000 -0.192 0.000 1.410 31 I HN 0.641 nan 8.210 nan 0.000 0.505 32 D N 4.479 124.779 120.400 -0.167 0.000 2.440 32 D HA 0.167 4.809 4.640 0.003 0.000 0.252 32 D C 1.085 177.306 176.300 -0.132 0.000 1.180 32 D CA -0.371 53.558 54.000 -0.118 0.000 0.894 32 D CB 1.180 41.935 40.800 -0.075 0.000 1.111 32 D HN 0.600 nan 8.370 nan 0.000 0.544 33 T N -0.153 114.305 114.554 -0.161 0.000 3.163 33 T HA 0.093 4.445 4.350 0.003 0.000 0.260 33 T C 1.504 176.166 174.700 -0.063 0.000 1.156 33 T CA 0.392 62.380 62.100 -0.185 0.000 1.072 33 T CB 0.126 68.785 68.868 -0.348 0.000 0.937 33 T HN 0.307 nan 8.240 nan 0.000 0.528 34 G N 0.871 109.659 108.800 -0.020 0.000 3.337 34 G HA2 0.450 4.412 3.960 0.003 0.000 0.246 34 G HA3 0.450 4.412 3.960 0.003 0.000 0.246 34 G C 0.183 175.111 174.900 0.047 0.000 1.131 34 G CA 0.034 45.149 45.100 0.025 0.000 0.773 34 G HN 0.768 nan 8.290 nan 0.000 0.544 35 S N -1.933 113.796 115.700 0.049 0.000 2.596 35 S HA 0.598 5.070 4.470 0.003 0.000 0.270 35 S C 0.039 174.696 174.600 0.094 0.000 1.155 35 S CA -0.268 57.993 58.200 0.102 0.000 0.827 35 S CB 1.793 65.077 63.200 0.140 0.000 1.130 35 S HN -0.012 nan 8.310 nan 0.000 0.467 36 S N -0.057 115.733 115.700 0.149 0.000 2.701 36 S HA 0.363 4.835 4.470 0.003 0.000 0.242 36 S C -0.818 173.903 174.600 0.200 0.000 1.025 36 S CA -0.419 57.858 58.200 0.128 0.000 1.016 36 S CB -0.068 63.197 63.200 0.109 0.000 0.977 36 S HN 0.704 nan 8.310 nan 0.000 0.546 37 D N 1.810 122.386 120.400 0.295 0.000 2.252 37 D HA 0.457 5.099 4.640 0.003 0.000 0.245 37 D C -0.926 175.508 176.300 0.224 0.000 1.009 37 D CA -0.489 53.761 54.000 0.417 0.000 0.870 37 D CB 2.175 43.323 40.800 0.580 0.000 1.251 37 D HN 0.104 nan 8.370 nan 0.000 0.460 38 L N 3.758 125.109 121.223 0.214 0.000 2.280 38 L HA 0.493 4.834 4.340 0.003 0.000 0.287 38 L C -1.100 175.766 176.870 -0.006 0.000 1.023 38 L CA -0.587 54.260 54.840 0.012 0.000 0.819 38 L CB 0.546 42.610 42.059 0.008 0.000 1.212 38 L HN 0.398 nan 8.230 nan 0.000 0.420 39 W N 6.008 127.153 121.300 -0.258 0.000 2.936 39 W HA 0.788 5.449 4.660 0.003 0.000 0.338 39 W C -1.657 174.708 176.519 -0.257 0.000 1.121 39 W CA -1.062 56.055 57.345 -0.380 0.000 1.209 39 W CB 1.070 30.093 29.460 -0.729 0.000 1.420 39 W HN 0.574 nan 8.180 nan 0.000 0.516 40 V N -0.874 119.192 119.914 0.254 0.000 3.001 40 V HA 0.701 4.823 4.120 0.003 0.000 0.314 40 V C -2.679 173.636 176.094 0.368 0.000 1.099 40 V CA -2.929 59.450 62.300 0.132 0.000 0.989 40 V CB 2.009 33.762 31.823 -0.118 0.000 1.040 40 V HN 0.412 nan 8.190 nan 0.000 0.434 41 P HA 0.304 nan 4.420 nan 0.000 0.286 41 P C -1.003 176.368 177.300 0.118 0.000 1.269 41 P CA 0.232 63.465 63.100 0.222 0.000 0.787 41 P CB 1.386 33.189 31.700 0.172 0.000 0.920 42 D N 1.580 122.022 120.400 0.071 0.000 2.339 42 D HA 0.069 4.711 4.640 0.003 0.000 0.245 42 D C 1.294 177.592 176.300 -0.003 0.000 1.115 42 D CA 0.012 54.029 54.000 0.028 0.000 0.917 42 D CB 0.763 41.551 40.800 -0.020 0.000 1.192 42 D HN 0.108 nan 8.370 nan 0.000 0.428 43 S N 0.912 116.594 115.700 -0.030 0.000 2.392 43 S HA -0.178 4.293 4.470 0.003 0.000 0.232 43 S C 1.262 175.840 174.600 -0.037 0.000 1.041 43 S CA 1.065 59.242 58.200 -0.037 0.000 1.026 43 S CB -0.117 63.047 63.200 -0.060 0.000 0.845 43 S HN 0.552 nan 8.310 nan 0.000 0.465 44 Q N 0.863 120.639 119.800 -0.039 0.000 2.228 44 Q HA 0.302 4.644 4.340 0.003 0.000 0.211 44 Q C -0.005 175.975 176.000 -0.033 0.000 0.890 44 Q CA -0.146 55.636 55.803 -0.034 0.000 0.953 44 Q CB -0.326 28.393 28.738 -0.032 0.000 1.053 44 Q HN 0.333 nan 8.270 nan 0.000 0.471 45 V N 1.208 121.102 119.914 -0.034 0.000 2.928 45 V HA -0.022 4.099 4.120 0.003 0.000 0.307 45 V C 0.066 176.128 176.094 -0.053 0.000 1.105 45 V CA 0.523 62.800 62.300 -0.039 0.000 1.223 45 V CB 1.246 33.049 31.823 -0.032 0.000 0.930 45 V HN 0.267 nan 8.190 nan 0.000 0.499 46 S N 5.823 121.491 115.700 -0.054 0.000 2.530 46 S HA 0.392 4.864 4.470 0.003 0.000 0.322 46 S C -0.432 174.128 174.600 -0.067 0.000 1.085 46 S CA -0.835 57.334 58.200 -0.051 0.000 1.096 46 S CB 0.223 63.405 63.200 -0.031 0.000 0.988 46 S HN 0.944 nan 8.310 nan 0.000 0.466 47 c N 4.806 123.345 118.600 -0.101 0.000 2.585 47 c HA 0.322 4.894 4.570 0.003 0.000 0.406 47 c C 0.716 174.822 174.090 0.027 0.000 1.312 47 c CA -0.676 55.567 56.329 -0.143 0.000 1.924 47 c CB -0.362 41.927 42.510 -0.368 0.000 2.578 47 c HN 0.769 nan 8.230 nan 0.000 0.580 48 Q N 1.995 121.860 119.800 0.108 0.000 2.402 48 Q HA 0.510 4.852 4.340 0.003 0.000 0.238 48 Q C 0.039 176.202 176.000 0.271 0.000 1.126 48 Q CA 0.187 56.083 55.803 0.155 0.000 0.904 48 Q CB 0.520 29.341 28.738 0.137 0.000 1.357 48 Q HN 0.885 nan 8.270 nan 0.000 0.491 49 A N 1.754 124.701 122.820 0.211 0.000 2.515 49 A HA 0.963 5.285 4.320 0.003 0.000 0.296 49 A C -0.465 177.173 177.584 0.091 0.000 1.094 49 A CA -0.335 51.819 52.037 0.195 0.000 0.718 49 A CB 2.010 21.195 19.000 0.309 0.000 1.307 49 A HN 0.637 nan 8.150 nan 0.000 0.408 53 G N 1.903 110.706 108.800 0.005 0.000 2.225 53 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 53 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 53 G C 0.023 174.928 174.900 0.008 0.000 1.024 53 G CA 1.200 46.305 45.100 0.008 0.000 0.784 53 G HN 0.348 nan 8.290 nan 0.000 0.507 54 Q N 0.182 119.988 119.800 0.009 0.000 2.396 54 Q HA 0.459 4.800 4.340 0.003 0.000 0.221 54 Q C 0.379 176.411 176.000 0.054 0.000 1.025 54 Q CA -0.279 55.527 55.803 0.006 0.000 0.946 54 Q CB 0.597 29.312 28.738 -0.038 0.000 1.224 54 Q HN 0.167 nan 8.270 nan 0.000 0.539 55 D N 2.478 122.922 120.400 0.073 0.000 2.389 55 D HA 0.009 4.650 4.640 0.003 0.000 0.278 55 D C -1.567 174.855 176.300 0.203 0.000 1.398 55 D CA -1.440 52.632 54.000 0.119 0.000 1.090 55 D CB 0.678 41.556 40.800 0.129 0.000 1.108 55 D HN 0.430 nan 8.370 nan 0.000 0.532 56 P HA -0.161 nan 4.420 nan 0.000 0.224 56 P C -0.170 177.172 177.300 0.070 0.000 1.142 56 P CA 0.918 64.093 63.100 0.124 0.000 0.778 56 P CB 0.208 31.947 31.700 0.064 0.000 0.764 57 N N -1.032 117.703 118.700 0.059 0.000 2.282 57 N HA 0.114 4.856 4.740 0.003 0.000 0.240 57 N C 0.926 176.409 175.510 -0.046 0.000 1.182 57 N CA -0.428 52.604 53.050 -0.029 0.000 0.874 57 N CB -0.449 38.031 38.487 -0.012 0.000 1.126 57 N HN 0.117 nan 8.380 nan 0.000 0.516 58 F N 0.376 120.328 119.950 0.004 0.000 2.216 58 F HA -0.119 4.410 4.527 0.004 0.000 0.300 58 F C 1.964 177.768 175.800 0.006 0.000 1.085 58 F CA 0.219 58.219 58.000 0.000 0.000 1.326 58 F CB -0.917 38.081 39.000 -0.003 0.000 1.027 58 F HN 0.140 nan 8.300 nan 0.000 0.497 59 c N 0.506 118.434 118.600 -1.120 0.000 2.576 59 c HA 0.310 4.881 4.570 0.003 0.000 0.267 59 c C 1.309 175.241 174.090 -0.264 0.000 1.364 59 c CA -0.423 55.464 56.329 -0.737 0.000 1.723 59 c CB -1.961 39.989 42.510 -0.932 0.000 1.778 59 c HN 0.518 nan 8.230 nan 0.000 0.572 60 K N 0.891 121.180 120.400 -0.185 0.000 2.514 60 K HA 0.203 4.525 4.320 0.003 0.000 0.207 60 K C 0.018 176.589 176.600 -0.048 0.000 1.035 60 K CA -0.068 56.164 56.287 -0.092 0.000 1.113 60 K CB -0.050 32.400 32.500 -0.083 0.000 0.846 60 K HN 0.309 nan 8.250 nan 0.000 0.491 61 N N 1.526 120.206 118.700 -0.033 0.000 2.321 61 N HA 0.040 4.782 4.740 0.003 0.000 0.242 61 N C -0.285 175.212 175.510 -0.021 0.000 1.141 61 N CA 0.271 53.311 53.050 -0.016 0.000 0.864 61 N CB 0.764 39.254 38.487 0.004 0.000 1.100 61 N HN 0.164 nan 8.380 nan 0.000 0.510 62 E N 0.159 120.339 120.200 -0.032 0.000 3.029 62 E HA 0.285 4.636 4.350 0.003 0.000 0.196 62 E C 0.283 176.854 176.600 -0.049 0.000 0.973 62 E CA -0.388 55.986 56.400 -0.045 0.000 1.242 62 E CB 0.786 30.450 29.700 -0.060 0.000 1.056 62 E HN 0.287 nan 8.360 nan 0.000 0.469 63 G N 1.505 110.285 108.800 -0.034 0.000 2.705 63 G HA2 -0.128 3.834 3.960 0.003 0.000 0.686 63 G HA3 -0.128 3.834 3.960 0.003 0.000 0.686 63 G C -0.017 174.875 174.900 -0.014 0.000 1.285 63 G CA -0.274 44.812 45.100 -0.025 0.000 0.800 63 G HN 0.248 nan 8.290 nan 0.000 0.611 64 T N -1.581 112.979 114.554 0.010 0.000 2.865 64 T HA 0.738 5.089 4.350 0.003 0.000 0.294 64 T C -1.155 173.608 174.700 0.105 0.000 1.119 64 T CA -0.676 61.447 62.100 0.039 0.000 1.007 64 T CB 2.497 71.373 68.868 0.013 0.000 1.225 64 T HN 1.946 nan 8.240 nan 0.000 0.515 65 Y N 0.358 120.632 120.300 -0.043 0.000 2.373 65 Y HA 0.665 5.217 4.550 0.003 0.000 0.336 65 Y C -0.653 175.218 175.900 -0.049 0.000 0.979 65 Y CA -0.823 57.253 58.100 -0.040 0.000 1.080 65 Y CB 2.280 40.717 38.460 -0.037 0.000 1.190 65 Y HN 0.828 nan 8.280 nan 0.000 0.446 66 S N 8.786 124.159 115.700 -0.546 0.000 2.577 66 S HA 0.298 4.770 4.470 0.003 0.000 0.294 66 S C -1.750 172.386 174.600 -0.774 0.000 1.161 66 S CA -1.811 56.102 58.200 -0.479 0.000 1.143 66 S CB 0.742 63.797 63.200 -0.241 0.000 0.991 66 S HN 0.673 nan 8.310 nan 0.000 0.475 67 P HA -0.159 nan 4.420 nan 0.000 0.218 67 P C 1.322 178.510 177.300 -0.187 0.000 1.146 67 P CA 1.163 63.913 63.100 -0.583 0.000 0.813 67 P CB 0.059 31.562 31.700 -0.328 0.000 0.778 68 S N -0.293 115.316 115.700 -0.152 0.000 2.555 68 S HA -0.017 4.454 4.470 0.003 0.000 0.230 68 S C 1.692 176.251 174.600 -0.070 0.000 0.978 68 S CA 0.941 59.110 58.200 -0.052 0.000 0.934 68 S CB -1.097 62.086 63.200 -0.029 0.000 0.766 68 S HN 0.310 nan 8.310 nan 0.000 0.533 69 S N 0.039 115.659 115.700 -0.133 0.000 2.539 69 S HA 0.342 4.814 4.470 0.003 0.000 0.221 69 S C 0.402 174.961 174.600 -0.068 0.000 0.987 69 S CA -0.221 57.923 58.200 -0.093 0.000 0.929 69 S CB 0.124 63.260 63.200 -0.107 0.000 0.832 69 S HN 0.380 nan 8.310 nan 0.000 0.492 70 S N 1.784 117.443 115.700 -0.068 0.000 2.451 70 S HA 0.456 4.927 4.470 0.003 0.000 0.301 70 S C 1.102 175.741 174.600 0.065 0.000 1.116 70 S CA -0.105 58.115 58.200 0.034 0.000 1.093 70 S CB 1.449 64.729 63.200 0.134 0.000 1.017 70 S HN 0.398 nan 8.310 nan 0.000 0.482 71 S N 3.111 118.852 115.700 0.069 0.000 2.453 71 S HA -0.049 4.423 4.470 0.003 0.000 0.231 71 S C 1.233 175.877 174.600 0.074 0.000 1.005 71 S CA 0.832 59.067 58.200 0.059 0.000 0.949 71 S CB -0.423 62.803 63.200 0.044 0.000 0.774 71 S HN 0.831 nan 8.310 nan 0.000 0.510 72 S N 0.626 116.389 115.700 0.106 0.000 2.568 72 S HA 0.328 4.799 4.470 0.003 0.000 0.232 72 S C 0.409 175.094 174.600 0.142 0.000 0.975 72 S CA -0.369 57.895 58.200 0.106 0.000 0.949 72 S CB -0.030 63.232 63.200 0.104 0.000 0.829 72 S HN 0.355 nan 8.310 nan 0.000 0.479 73 S N 2.052 117.866 115.700 0.190 0.000 2.516 73 S HA 0.126 4.598 4.470 0.003 0.000 0.282 73 S C -0.106 174.583 174.600 0.149 0.000 1.286 73 S CA -0.170 58.194 58.200 0.274 0.000 1.066 73 S CB 0.290 63.707 63.200 0.362 0.000 0.884 73 S HN 0.561 nan 8.310 nan 0.000 0.491 74 Q N 4.144 123.984 119.800 0.066 0.000 2.644 74 Q HA 0.153 4.495 4.340 0.003 0.000 0.245 74 Q C -0.445 175.387 176.000 -0.280 0.000 1.064 74 Q CA -0.572 55.186 55.803 -0.076 0.000 0.860 74 Q CB 0.488 29.191 28.738 -0.058 0.000 1.145 74 Q HN 0.808 nan 8.270 nan 0.000 0.515 75 N N 2.530 120.921 118.700 -0.517 0.000 2.292 75 N HA -0.098 4.643 4.740 0.003 0.000 0.258 75 N C -0.182 175.035 175.510 -0.488 0.000 1.261 75 N CA 0.713 53.115 53.050 -1.080 0.000 0.845 75 N CB 0.645 38.679 38.487 -0.755 0.000 1.064 75 N HN 0.616 nan 8.380 nan 0.000 0.471 76 L N 2.591 123.583 121.223 -0.385 0.000 2.848 76 L HA 0.160 4.501 4.340 0.003 0.000 0.240 76 L C 0.242 177.056 176.870 -0.093 0.000 1.232 76 L CA -0.390 54.348 54.840 -0.171 0.000 1.031 76 L CB -0.675 41.319 42.059 -0.108 0.000 1.338 76 L HN 0.542 nan 8.230 nan 0.000 0.509 77 N N -0.713 117.925 118.700 -0.104 0.000 2.678 77 N HA -0.228 4.514 4.740 0.003 0.000 0.249 77 N C 0.038 175.554 175.510 0.010 0.000 1.119 77 N CA 1.065 54.089 53.050 -0.044 0.000 0.718 77 N CB -1.419 37.041 38.487 -0.045 0.000 1.060 77 N HN 0.370 nan 8.380 nan 0.000 0.552 78 S N -0.309 115.431 115.700 0.067 0.000 2.547 78 S HA 0.644 5.116 4.470 0.003 0.000 0.281 78 S C -2.666 172.127 174.600 0.320 0.000 1.118 78 S CA -1.195 57.115 58.200 0.184 0.000 0.947 78 S CB 2.244 65.542 63.200 0.163 0.000 1.053 78 S HN -0.016 nan 8.310 nan 0.000 0.482 79 P HA 0.503 nan 4.420 nan 0.000 0.281 79 P C -1.409 176.010 177.300 0.197 0.000 1.264 79 P CA -0.608 62.601 63.100 0.182 0.000 0.824 79 P CB 0.573 32.326 31.700 0.089 0.000 1.092 80 F N 0.511 120.326 119.950 -0.225 0.000 2.536 80 F HA 0.601 5.130 4.527 0.003 0.000 0.322 80 F C -1.063 174.586 175.800 -0.253 0.000 1.144 80 F CA -0.288 57.471 58.000 -0.401 0.000 0.924 80 F CB 1.672 40.111 39.000 -0.934 0.000 1.181 80 F HN 0.317 nan 8.300 nan 0.000 0.438 81 S N 6.651 121.741 115.700 -1.016 0.000 2.549 81 S HA 0.856 5.328 4.470 0.003 0.000 0.280 81 S C -1.754 172.270 174.600 -0.960 0.000 1.109 81 S CA -0.575 57.142 58.200 -0.805 0.000 0.905 81 S CB 1.541 64.512 63.200 -0.382 0.000 1.081 81 S HN 0.891 nan 8.310 nan 0.000 0.477 82 I N 2.358 122.488 120.570 -0.734 0.000 2.667 82 I HA 0.437 4.608 4.170 0.003 0.000 0.288 82 I C -1.137 174.584 176.117 -0.659 0.000 1.267 82 I CA -0.089 60.850 61.300 -0.602 0.000 1.055 82 I CB 1.753 39.453 38.000 -0.500 0.000 1.294 82 I HN 0.710 nan 8.210 nan 0.000 0.429 83 E N 5.740 125.642 120.200 -0.496 0.000 2.216 83 E HA 0.371 4.723 4.350 0.003 0.000 0.279 83 E C -1.629 174.703 176.600 -0.447 0.000 0.997 83 E CA -0.582 55.548 56.400 -0.450 0.000 0.817 83 E CB 1.444 31.015 29.700 -0.214 0.000 1.096 83 E HN 0.427 nan 8.360 nan 0.000 0.393 84 Y N -0.375 119.916 120.300 -0.015 0.000 2.496 84 Y HA 0.285 4.837 4.550 0.003 0.000 0.331 84 Y C 1.493 177.389 175.900 -0.007 0.000 1.140 84 Y CA -0.691 57.405 58.100 -0.007 0.000 1.166 84 Y CB 1.021 39.489 38.460 0.013 0.000 1.249 84 Y HN 0.712 nan 8.280 nan 0.000 0.479 85 G N 0.209 109.109 108.800 0.167 0.000 2.485 85 G HA2 -0.269 3.693 3.960 0.003 0.000 0.221 85 G HA3 -0.269 3.693 3.960 0.003 0.000 0.221 85 G C 0.810 175.760 174.900 0.084 0.000 1.115 85 G CA 1.212 46.367 45.100 0.092 0.000 0.751 85 G HN 0.765 nan 8.290 nan 0.000 0.567 86 D N -0.922 119.540 120.400 0.103 0.000 2.319 86 D HA 0.252 4.894 4.640 0.003 0.000 0.230 86 D C 1.669 178.015 176.300 0.075 0.000 1.094 86 D CA 0.592 54.637 54.000 0.075 0.000 0.856 86 D CB -0.408 40.426 40.800 0.057 0.000 0.915 86 D HN 0.464 nan 8.370 nan 0.000 0.517 87 G N 0.030 108.879 108.800 0.081 0.000 2.241 87 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 87 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 87 G C 0.695 175.635 174.900 0.066 0.000 0.998 87 G CA 0.569 45.703 45.100 0.055 0.000 0.621 87 G HN 0.782 nan 8.290 nan 0.000 0.519 88 T N -0.994 113.640 114.554 0.133 0.000 2.689 88 T HA 0.648 4.999 4.350 0.003 0.000 0.308 88 T C 0.481 175.266 174.700 0.142 0.000 1.021 88 T CA 1.381 63.584 62.100 0.171 0.000 0.973 88 T CB 1.681 70.701 68.868 0.253 0.000 1.113 88 T HN 1.971 nan 8.240 nan 0.000 0.522 89 T N -3.150 111.483 114.554 0.132 0.000 2.749 89 T HA 0.556 4.908 4.350 0.003 0.000 0.310 89 T C -1.153 173.545 174.700 -0.004 0.000 1.496 89 T CA -0.958 61.055 62.100 -0.145 0.000 1.006 89 T CB 1.285 70.038 68.868 -0.192 0.000 1.457 89 T HN 0.680 nan 8.240 nan 0.000 0.497 90 S N 0.687 116.263 115.700 -0.207 0.000 2.513 90 S HA 0.728 5.200 4.470 0.003 0.000 0.299 90 S C -1.017 173.401 174.600 -0.303 0.000 1.087 90 S CA -0.731 57.310 58.200 -0.265 0.000 1.012 90 S CB 1.646 64.546 63.200 -0.501 0.000 1.044 90 S HN 0.692 nan 8.310 nan 0.000 0.485 91 Q N 0.258 119.909 119.800 -0.248 0.000 2.544 91 Q HA 0.775 5.117 4.340 0.003 0.000 0.291 91 Q C -0.056 175.883 176.000 -0.101 0.000 1.068 91 Q CA -0.797 54.905 55.803 -0.169 0.000 0.785 91 Q CB 2.425 31.087 28.738 -0.128 0.000 1.481 91 Q HN 0.944 nan 8.270 nan 0.000 0.430 92 G N 0.013 108.783 108.800 -0.050 0.000 2.347 92 G HA2 0.168 4.129 3.960 0.003 0.000 0.224 92 G HA3 0.168 4.129 3.960 0.003 0.000 0.224 92 G C -1.219 173.697 174.900 0.027 0.000 1.318 92 G CA -0.001 45.093 45.100 -0.010 0.000 1.016 92 G HN 0.786 nan 8.290 nan 0.000 0.469 93 T N -2.886 111.706 114.554 0.063 0.000 2.843 93 T HA 0.604 4.955 4.350 0.003 0.000 0.302 93 T C -1.392 173.384 174.700 0.127 0.000 1.232 93 T CA -0.617 61.553 62.100 0.117 0.000 1.009 93 T CB 1.925 70.921 68.868 0.212 0.000 1.254 93 T HN 0.795 nan 8.240 nan 0.000 0.504 94 W N 0.710 122.114 121.300 0.174 0.000 2.261 94 W HA 0.639 5.301 4.660 0.003 0.000 0.323 94 W C -0.596 175.917 176.519 -0.010 0.000 1.243 94 W CA 0.081 57.471 57.345 0.075 0.000 1.210 94 W CB 0.599 30.028 29.460 -0.050 0.000 1.149 94 W HN 0.625 nan 8.180 nan 0.000 0.562 95 Y N 0.622 120.878 120.300 -0.072 0.000 2.889 95 Y HA 0.571 5.123 4.550 0.003 0.000 0.317 95 Y C -0.195 175.379 175.900 -0.544 0.000 1.414 95 Y CA -1.809 56.110 58.100 -0.301 0.000 1.091 95 Y CB 1.709 39.952 38.460 -0.362 0.000 1.358 95 Y HN 0.139 nan 8.280 nan 0.000 0.487 96 K N 0.470 120.671 120.400 -0.332 0.000 2.532 96 K HA 0.493 4.815 4.320 0.003 0.000 0.265 96 K C -1.968 174.607 176.600 -0.041 0.000 0.948 96 K CA -0.802 55.334 56.287 -0.251 0.000 0.842 96 K CB 3.033 35.483 32.500 -0.084 0.000 1.392 96 K HN 0.646 nan 8.250 nan 0.000 0.436 97 D N -0.404 120.102 120.400 0.175 0.000 2.890 97 D HA 0.097 4.739 4.640 0.003 0.000 0.306 97 D C -1.269 175.166 176.300 0.224 0.000 1.280 97 D CA -0.261 53.894 54.000 0.258 0.000 0.742 97 D CB 1.640 42.679 40.800 0.399 0.000 1.266 97 D HN 0.384 nan 8.370 nan 0.000 0.433 98 T N 1.042 115.683 114.554 0.145 0.000 2.899 98 T HA 0.609 4.960 4.350 0.003 0.000 0.295 98 T C 0.072 174.793 174.700 0.036 0.000 1.033 98 T CA -0.248 61.894 62.100 0.069 0.000 1.084 98 T CB 0.364 69.252 68.868 0.034 0.000 0.979 98 T HN 0.168 nan 8.240 nan 0.000 0.532 99 I N 1.634 122.192 120.570 -0.020 0.000 2.571 99 I HA 0.487 4.659 4.170 0.003 0.000 0.289 99 I C 0.374 176.406 176.117 -0.141 0.000 1.115 99 I CA -0.732 60.535 61.300 -0.055 0.000 1.045 99 I CB 1.951 39.947 38.000 -0.007 0.000 1.238 99 I HN 0.746 nan 8.210 nan 0.000 0.424 100 G N 5.371 114.103 108.800 -0.114 0.000 2.511 100 G HA2 0.918 4.880 3.960 0.003 0.000 0.318 100 G HA3 0.918 4.880 3.960 0.003 0.000 0.318 100 G C -1.344 173.506 174.900 -0.083 0.000 1.210 100 G CA -0.536 44.419 45.100 -0.241 0.000 0.969 100 G HN 0.612 nan 8.290 nan 0.000 0.484 101 F N -2.865 117.044 119.950 -0.067 0.000 2.780 101 F HA 0.497 5.026 4.527 0.003 0.000 0.320 101 F C 0.633 176.420 175.800 -0.021 0.000 1.118 101 F CA -0.643 57.329 58.000 -0.047 0.000 0.964 101 F CB 0.548 39.511 39.000 -0.062 0.000 1.249 101 F HN 1.719 nan 8.300 nan 0.000 0.455 102 G N 0.214 109.166 108.800 0.252 0.000 2.175 102 G HA2 0.229 4.191 3.960 0.003 0.000 0.265 102 G HA3 0.229 4.191 3.960 0.003 0.000 0.265 102 G C 1.547 176.477 174.900 0.051 0.000 0.979 102 G CA 1.285 46.493 45.100 0.179 0.000 0.663 102 G HN 3.061 nan 8.290 nan 0.000 0.533 103 G N -1.646 107.151 108.800 -0.005 0.000 2.149 103 G HA2 0.080 4.042 3.960 0.003 0.000 0.235 103 G HA3 0.080 4.042 3.960 0.003 0.000 0.235 103 G C 0.292 175.143 174.900 -0.082 0.000 1.018 103 G CA 0.964 46.044 45.100 -0.033 0.000 0.728 103 G HN 2.275 nan 8.290 nan 0.000 0.508 104 I N -2.785 117.680 120.570 -0.174 0.000 3.264 104 I HA 0.992 5.164 4.170 0.003 0.000 0.315 104 I C -0.095 175.819 176.117 -0.338 0.000 1.154 104 I CA -1.097 60.070 61.300 -0.222 0.000 0.962 104 I CB 2.043 39.900 38.000 -0.238 0.000 1.265 104 I HN 0.727 nan 8.210 nan 0.000 0.463 105 S N 1.276 116.798 115.700 -0.297 0.000 2.596 105 S HA 0.896 5.368 4.470 0.003 0.000 0.270 105 S C -0.822 173.645 174.600 -0.222 0.000 1.155 105 S CA -0.802 57.223 58.200 -0.291 0.000 0.827 105 S CB 1.444 64.546 63.200 -0.163 0.000 1.130 105 S HN 1.140 nan 8.310 nan 0.000 0.467 106 I N -0.921 119.545 120.570 -0.173 0.000 2.769 106 I HA 0.789 4.961 4.170 0.003 0.000 0.298 106 I C -0.464 175.639 176.117 -0.024 0.000 1.128 106 I CA -0.900 60.347 61.300 -0.089 0.000 1.031 106 I CB 2.279 40.232 38.000 -0.079 0.000 1.235 106 I HN 0.805 nan 8.210 nan 0.000 0.423 107 T N 0.033 114.589 114.554 0.004 0.000 2.925 107 T HA 0.438 4.790 4.350 0.003 0.000 0.285 107 T C 0.308 175.042 174.700 0.057 0.000 1.021 107 T CA -0.643 61.477 62.100 0.033 0.000 1.042 107 T CB 1.427 70.309 68.868 0.022 0.000 1.037 107 T HN 0.750 nan 8.240 nan 0.000 0.481 108 K N -0.756 119.688 120.400 0.073 0.000 3.020 108 K HA -0.194 4.128 4.320 0.003 0.000 0.266 108 K C 0.247 176.901 176.600 0.089 0.000 1.067 108 K CA 0.824 57.152 56.287 0.068 0.000 0.780 108 K CB -1.581 30.942 32.500 0.039 0.000 1.220 108 K HN 0.934 nan 8.250 nan 0.000 0.483 109 Q N 1.617 121.506 119.800 0.147 0.000 2.330 109 Q HA 0.042 4.384 4.340 0.003 0.000 0.279 109 Q C 0.044 176.182 176.000 0.231 0.000 1.024 109 Q CA 0.503 56.428 55.803 0.203 0.000 0.900 109 Q CB 0.732 29.615 28.738 0.242 0.000 1.221 109 Q HN 0.277 nan 8.270 nan 0.000 0.396 110 Q N 3.282 123.189 119.800 0.179 0.000 2.293 110 Q HA 0.540 4.881 4.340 0.003 0.000 0.251 110 Q C -1.281 174.904 176.000 0.307 0.000 0.930 110 Q CA -0.478 55.340 55.803 0.026 0.000 0.893 110 Q CB 0.399 28.926 28.738 -0.352 0.000 1.215 110 Q HN 0.603 nan 8.270 nan 0.000 0.425 111 F N 0.269 120.399 119.950 0.300 0.000 2.770 111 F HA 0.758 5.287 4.527 0.003 0.000 0.313 111 F C -1.801 174.030 175.800 0.051 0.000 1.154 111 F CA -1.050 57.101 58.000 0.252 0.000 0.923 111 F CB 0.388 39.422 39.000 0.057 0.000 1.301 111 F HN 0.558 nan 8.300 nan 0.000 0.449 112 A N 0.547 123.252 122.820 -0.191 0.000 2.264 112 A HA 0.566 4.887 4.320 0.003 0.000 0.304 112 A C -1.186 176.342 177.584 -0.095 0.000 1.100 112 A CA -0.365 51.336 52.037 -0.560 0.000 0.839 112 A CB 0.699 18.782 19.000 -1.528 0.000 1.121 112 A HN 0.874 nan 8.150 nan 0.000 0.496 113 D N 1.343 121.678 120.400 -0.108 0.000 2.471 113 D HA 0.427 5.069 4.640 0.003 0.000 0.245 113 D C -1.258 175.007 176.300 -0.059 0.000 1.116 113 D CA -0.114 53.861 54.000 -0.040 0.000 0.853 113 D CB 1.535 42.211 40.800 -0.206 0.000 1.123 113 D HN 0.164 nan 8.370 nan 0.000 0.540 114 V N 3.396 123.289 119.914 -0.035 0.000 2.465 114 V HA 0.189 4.311 4.120 0.003 0.000 0.279 114 V C 1.512 177.569 176.094 -0.061 0.000 1.045 114 V CA -0.118 62.106 62.300 -0.128 0.000 0.938 114 V CB 1.477 33.068 31.823 -0.386 0.000 0.986 114 V HN 0.742 nan 8.190 nan 0.000 0.467 115 T N -0.528 113.984 114.554 -0.071 0.000 2.971 115 T HA 0.192 4.543 4.350 0.003 0.000 0.252 115 T C 0.615 175.282 174.700 -0.054 0.000 1.022 115 T CA 0.221 62.292 62.100 -0.047 0.000 0.980 115 T CB 0.456 69.306 68.868 -0.030 0.000 1.044 115 T HN 0.527 nan 8.240 nan 0.000 0.501 116 S N 0.421 116.075 115.700 -0.076 0.000 2.677 116 S HA 0.626 5.097 4.470 0.003 0.000 0.283 116 S C -1.219 173.333 174.600 -0.081 0.000 1.159 116 S CA -0.332 57.831 58.200 -0.063 0.000 1.001 116 S CB 1.764 64.934 63.200 -0.050 0.000 1.032 116 S HN 0.416 nan 8.310 nan 0.000 0.487 117 T N 1.592 116.121 114.554 -0.042 0.000 2.942 117 T HA 0.463 4.815 4.350 0.003 0.000 0.327 117 T C 0.411 175.174 174.700 0.105 0.000 1.360 117 T CA 0.029 62.134 62.100 0.009 0.000 1.055 117 T CB 1.263 70.112 68.868 -0.032 0.000 1.261 117 T HN 0.752 nan 8.240 nan 0.000 0.485 118 S N 1.497 117.333 115.700 0.225 0.000 2.540 118 S HA 0.322 4.794 4.470 0.003 0.000 0.218 118 S C 0.444 175.287 174.600 0.405 0.000 0.977 118 S CA -0.243 58.160 58.200 0.339 0.000 0.918 118 S CB 0.076 63.423 63.200 0.246 0.000 0.806 118 S HN 0.516 nan 8.310 nan 0.000 0.496 119 V N 3.111 123.218 119.914 0.321 0.000 2.509 119 V HA 0.244 4.366 4.120 0.003 0.000 0.284 119 V C 0.832 177.117 176.094 0.320 0.000 1.047 119 V CA -0.480 62.005 62.300 0.308 0.000 0.952 119 V CB 1.228 33.298 31.823 0.412 0.000 0.988 119 V HN 0.156 nan 8.190 nan 0.000 0.469 120 D N 1.968 122.553 120.400 0.309 0.000 2.123 120 D HA -0.096 4.545 4.640 0.003 0.000 0.196 120 D C 0.970 177.314 176.300 0.072 0.000 0.992 120 D CA 1.482 55.633 54.000 0.250 0.000 0.833 120 D CB 0.281 41.183 40.800 0.169 0.000 0.954 120 D HN 0.851 nan 8.370 nan 0.000 0.455 121 Q N -1.349 118.455 119.800 0.006 0.000 2.687 121 Q HA 0.604 4.946 4.340 0.003 0.000 0.305 121 Q C 0.146 175.924 176.000 -0.369 0.000 1.006 121 Q CA -1.150 54.582 55.803 -0.118 0.000 0.763 121 Q CB 1.092 29.745 28.738 -0.141 0.000 1.506 121 Q HN -0.012 nan 8.270 nan 0.000 0.459 122 G N 0.402 108.886 108.800 -0.526 0.000 2.634 122 G HA2 0.464 4.425 3.960 0.003 0.000 0.255 122 G HA3 0.464 4.425 3.960 0.003 0.000 0.255 122 G C -0.473 173.810 174.900 -1.027 0.000 1.205 122 G CA -0.510 43.925 45.100 -1.109 0.000 0.884 122 G HN 0.403 nan 8.290 nan 0.000 0.549 123 I N 0.621 120.389 120.570 -1.336 0.000 2.466 123 I HA 0.210 4.382 4.170 0.003 0.000 0.289 123 I C -0.840 174.982 176.117 -0.490 0.000 1.026 123 I CA -0.785 60.058 61.300 -0.762 0.000 1.078 123 I CB 1.665 39.288 38.000 -0.627 0.000 1.249 123 I HN 0.291 nan 8.210 nan 0.000 0.429 124 L N 6.592 127.619 121.223 -0.327 0.000 2.407 124 L HA 0.578 4.919 4.340 0.003 0.000 0.261 124 L C 0.472 177.241 176.870 -0.168 0.000 1.108 124 L CA -0.101 54.595 54.840 -0.240 0.000 0.995 124 L CB 0.428 42.323 42.059 -0.273 0.000 1.349 124 L HN 0.652 nan 8.230 nan 0.000 0.423 125 G N 4.973 113.721 108.800 -0.087 0.000 2.361 125 G HA2 0.401 4.363 3.960 0.003 0.000 0.260 125 G HA3 0.401 4.363 3.960 0.003 0.000 0.260 125 G C 0.415 175.286 174.900 -0.048 0.000 1.261 125 G CA -0.333 44.746 45.100 -0.036 0.000 0.897 125 G HN 0.836 nan 8.290 nan 0.000 0.499 126 I N 1.652 122.155 120.570 -0.112 0.000 3.424 126 I HA 0.436 4.608 4.170 0.003 0.000 0.339 126 I C 0.780 176.869 176.117 -0.046 0.000 1.549 126 I CA -0.829 60.397 61.300 -0.124 0.000 1.049 126 I CB 0.468 38.262 38.000 -0.344 0.000 1.439 126 I HN 0.384 nan 8.210 nan 0.000 0.500 127 G N 0.659 109.444 108.800 -0.024 0.000 2.641 127 G HA2 0.399 4.361 3.960 0.003 0.000 0.239 127 G HA3 0.399 4.361 3.960 0.003 0.000 0.239 127 G C -1.139 173.741 174.900 -0.035 0.000 1.402 127 G CA -0.594 44.479 45.100 -0.045 0.000 1.046 127 G HN 0.204 nan 8.290 nan 0.000 0.565 128 Y N -0.314 120.013 120.300 0.044 0.000 2.402 128 Y HA 0.333 4.885 4.550 0.003 0.000 0.333 128 Y C 0.726 176.624 175.900 -0.002 0.000 1.076 128 Y CA -0.026 58.085 58.100 0.018 0.000 1.299 128 Y CB 1.357 39.816 38.460 -0.001 0.000 1.197 128 Y HN 0.223 nan 8.280 nan 0.000 0.517 129 K N 3.298 123.767 120.400 0.115 0.000 2.265 129 K HA 0.236 4.558 4.320 0.003 0.000 0.242 129 K C -0.594 176.022 176.600 0.028 0.000 1.137 129 K CA -0.209 56.075 56.287 -0.005 0.000 1.082 129 K CB -0.374 31.973 32.500 -0.255 0.000 1.731 129 K HN 0.752 nan 8.250 nan 0.000 0.392 130 T N -1.644 112.965 114.554 0.092 0.000 2.838 130 T HA 0.371 4.723 4.350 0.003 0.000 0.292 130 T C -0.080 174.747 174.700 0.212 0.000 1.113 130 T CA -0.613 61.558 62.100 0.118 0.000 1.008 130 T CB 0.606 69.522 68.868 0.079 0.000 1.259 130 T HN 0.650 nan 8.240 nan 0.000 0.520 131 H N -0.583 118.496 119.070 0.015 0.000 2.936 131 H HA -0.105 4.453 4.556 0.003 0.000 0.276 131 H C 0.034 175.385 175.328 0.038 0.000 1.216 131 H CA 0.722 56.783 56.048 0.022 0.000 1.132 131 H CB -0.651 29.125 29.762 0.023 0.000 1.303 131 H HN 0.635 nan 8.280 nan 0.000 0.370 132 E N -0.620 119.654 120.200 0.124 0.000 2.562 132 E HA 0.367 4.719 4.350 0.003 0.000 0.214 132 E C 1.545 178.178 176.600 0.055 0.000 0.979 132 E CA 0.696 57.154 56.400 0.097 0.000 1.002 132 E CB 0.750 30.525 29.700 0.125 0.000 1.048 132 E HN 0.558 nan 8.360 nan 0.000 0.488 133 A N 1.734 124.574 122.820 0.033 0.000 5.308 133 A HA -0.438 3.884 4.320 0.003 0.000 0.321 133 A C 1.470 179.064 177.584 0.016 0.000 1.849 133 A CA 2.094 54.135 52.037 0.007 0.000 0.713 133 A CB -1.455 17.539 19.000 -0.010 0.000 1.360 133 A HN 0.279 nan 8.150 nan 0.000 0.384 134 E N -0.125 120.080 120.200 0.008 0.000 2.233 134 E HA -0.008 4.343 4.350 0.003 0.000 0.199 134 E C 1.788 178.392 176.600 0.007 0.000 1.004 134 E CA 1.527 57.929 56.400 0.004 0.000 0.819 134 E CB -0.446 29.253 29.700 -0.002 0.000 0.738 134 E HN 0.947 nan 8.360 nan 0.000 0.478 135 G N -0.100 108.717 108.800 0.029 0.000 2.920 135 G HA2 -0.054 3.908 3.960 0.003 0.000 0.208 135 G HA3 -0.054 3.908 3.960 0.003 0.000 0.208 135 G C 0.052 175.012 174.900 0.100 0.000 1.159 135 G CA -0.347 44.780 45.100 0.046 0.000 0.784 135 G HN 0.167 nan 8.290 nan 0.000 0.535 136 N N -0.098 118.645 118.700 0.073 0.000 2.482 136 N HA 0.491 5.232 4.740 0.003 0.000 0.260 136 N C -0.820 174.749 175.510 0.099 0.000 1.236 136 N CA -0.063 53.016 53.050 0.049 0.000 0.938 136 N CB 0.626 39.129 38.487 0.025 0.000 1.128 136 N HN 0.439 nan 8.380 nan 0.000 0.448 137 Y N -2.112 118.171 120.300 -0.027 0.000 2.702 137 Y HA 0.286 4.837 4.550 0.003 0.000 0.336 137 Y C -1.977 173.930 175.900 0.010 0.000 1.203 137 Y CA -1.526 56.547 58.100 -0.046 0.000 1.072 137 Y CB 0.429 38.806 38.460 -0.139 0.000 1.327 137 Y HN 0.257 nan 8.280 nan 0.000 0.456 138 D N 3.149 123.613 120.400 0.107 0.000 2.358 138 D HA 0.141 4.783 4.640 0.003 0.000 0.258 138 D C -0.170 176.188 176.300 0.097 0.000 1.223 138 D CA 0.313 54.344 54.000 0.052 0.000 0.886 138 D CB 0.379 41.244 40.800 0.108 0.000 1.120 138 D HN 0.653 nan 8.370 nan 0.000 0.482 139 N N 0.882 119.538 118.700 -0.073 0.000 2.448 139 N HA 0.075 4.817 4.740 0.003 0.000 0.274 139 N C 1.131 176.710 175.510 0.116 0.000 1.239 139 N CA -0.743 52.351 53.050 0.072 0.000 0.982 139 N CB 0.158 38.620 38.487 -0.042 0.000 1.199 139 N HN 0.043 nan 8.380 nan 0.000 0.576 140 V N 0.358 120.350 119.914 0.130 0.000 2.250 140 V HA -0.222 3.900 4.120 0.003 0.000 0.253 140 V C -0.734 175.382 176.094 0.038 0.000 1.065 140 V CA 2.528 64.875 62.300 0.079 0.000 1.039 140 V CB -1.730 30.107 31.823 0.024 0.000 0.647 140 V HN 0.655 nan 8.190 nan 0.000 0.446 141 P HA -0.098 nan 4.420 nan 0.000 0.215 141 P C 1.894 179.255 177.300 0.102 0.000 1.153 141 P CA 1.280 64.449 63.100 0.115 0.000 0.853 141 P CB -0.064 31.764 31.700 0.213 0.000 0.788 142 V N -0.738 119.225 119.914 0.081 0.000 2.427 142 V HA -0.198 3.924 4.120 0.003 0.000 0.248 142 V C 2.214 178.346 176.094 0.064 0.000 1.051 142 V CA 2.393 64.736 62.300 0.071 0.000 1.048 142 V CB -1.679 30.177 31.823 0.054 0.000 0.666 142 V HN 0.185 nan 8.190 nan 0.000 0.456 143 T N 0.246 114.840 114.554 0.066 0.000 2.904 143 T HA -0.039 4.312 4.350 0.003 0.000 0.267 143 T C 1.879 176.596 174.700 0.030 0.000 1.059 143 T CA 1.102 63.236 62.100 0.057 0.000 1.137 143 T CB -0.198 68.716 68.868 0.077 0.000 0.879 143 T HN 0.276 nan 8.240 nan 0.000 0.467 144 L N 0.753 121.988 121.223 0.020 0.000 2.046 144 L HA -0.091 4.250 4.340 0.003 0.000 0.208 144 L C 2.717 179.600 176.870 0.022 0.000 1.077 144 L CA 1.389 56.224 54.840 -0.008 0.000 0.747 144 L CB -0.398 41.644 42.059 -0.028 0.000 0.896 144 L HN 0.193 nan 8.230 nan 0.000 0.432 145 K N 0.361 120.791 120.400 0.050 0.000 2.062 145 K HA -0.201 4.121 4.320 0.003 0.000 0.205 145 K C 1.865 178.489 176.600 0.040 0.000 1.051 145 K CA 1.532 57.852 56.287 0.054 0.000 0.941 145 K CB -0.136 32.406 32.500 0.070 0.000 0.719 145 K HN 0.317 nan 8.250 nan 0.000 0.440 146 N N 0.174 118.897 118.700 0.038 0.000 2.223 146 N HA -0.161 4.581 4.740 0.003 0.000 0.185 146 N C 1.065 176.589 175.510 0.022 0.000 1.016 146 N CA 0.849 53.918 53.050 0.033 0.000 0.863 146 N CB 0.173 38.682 38.487 0.037 0.000 0.983 146 N HN 0.344 nan 8.380 nan 0.000 0.429 147 Q N -0.869 118.940 119.800 0.015 0.000 2.280 147 Q HA 0.151 4.492 4.340 0.003 0.000 0.201 147 Q C 0.841 176.841 176.000 0.001 0.000 0.890 147 Q CA 0.295 56.100 55.803 0.004 0.000 0.947 147 Q CB 0.916 29.648 28.738 -0.009 0.000 1.081 147 Q HN 0.500 nan 8.270 nan 0.000 0.502 148 G N 1.231 110.038 108.800 0.011 0.000 2.212 148 G HA2 -0.316 3.646 3.960 0.003 0.000 0.266 148 G HA3 -0.316 3.646 3.960 0.003 0.000 0.266 148 G C 0.926 175.833 174.900 0.011 0.000 0.978 148 G CA 0.395 45.503 45.100 0.013 0.000 0.632 148 G HN 0.353 nan 8.290 nan 0.000 0.537 149 I N 1.191 121.759 120.570 -0.003 0.000 2.185 149 I HA -0.097 4.074 4.170 0.003 0.000 0.246 149 I C 1.899 178.031 176.117 0.025 0.000 1.088 149 I CA 2.204 63.497 61.300 -0.013 0.000 1.347 149 I CB -1.150 36.817 38.000 -0.054 0.000 1.041 149 I HN 0.689 nan 8.210 nan 0.000 0.415 150 I N -3.209 117.389 120.570 0.047 0.000 3.002 150 I HA 0.362 4.534 4.170 0.003 0.000 0.310 150 I C 1.255 177.413 176.117 0.068 0.000 1.087 150 I CA -0.542 60.807 61.300 0.081 0.000 1.017 150 I CB 1.954 40.035 38.000 0.136 0.000 1.226 150 I HN -0.121 nan 8.210 nan 0.000 0.443 151 S N 1.587 117.329 115.700 0.070 0.000 2.458 151 S HA 0.135 4.607 4.470 0.003 0.000 0.223 151 S C 0.493 175.129 174.600 0.061 0.000 1.019 151 S CA 0.283 58.517 58.200 0.057 0.000 0.937 151 S CB -0.250 62.980 63.200 0.049 0.000 0.788 151 S HN 0.808 nan 8.310 nan 0.000 0.511 152 K N 0.576 121.021 120.400 0.076 0.000 2.502 152 K HA 0.348 4.669 4.320 0.003 0.000 0.257 152 K C -1.424 175.234 176.600 0.097 0.000 0.938 152 K CA -0.740 55.591 56.287 0.074 0.000 0.819 152 K CB 0.810 33.344 32.500 0.057 0.000 1.333 152 K HN 0.038 nan 8.250 nan 0.000 0.434 153 N N 1.249 120.004 118.700 0.092 0.000 2.543 153 N HA 0.159 4.901 4.740 0.003 0.000 0.289 153 N C -1.257 174.298 175.510 0.076 0.000 1.223 153 N CA -0.063 53.057 53.050 0.117 0.000 1.080 153 N CB 0.155 38.701 38.487 0.099 0.000 1.450 153 N HN 0.638 nan 8.380 nan 0.000 0.501 154 A N 2.832 125.721 122.820 0.115 0.000 2.604 154 A HA 0.583 4.905 4.320 0.003 0.000 0.295 154 A C -1.869 175.782 177.584 0.112 0.000 1.067 154 A CA -0.678 51.342 52.037 -0.028 0.000 0.683 154 A CB 1.034 20.017 19.000 -0.028 0.000 1.281 154 A HN 0.580 nan 8.150 nan 0.000 0.407 155 Y N -1.582 118.743 120.300 0.041 0.000 2.558 155 Y HA 0.786 5.338 4.550 0.003 0.000 0.333 155 Y C -0.452 175.425 175.900 -0.038 0.000 1.125 155 Y CA -1.051 57.006 58.100 -0.072 0.000 1.039 155 Y CB 0.920 39.174 38.460 -0.343 0.000 1.331 155 Y HN 0.482 nan 8.280 nan 0.000 0.456 156 S N 2.557 118.310 115.700 0.089 0.000 2.509 156 S HA 0.687 5.159 4.470 0.003 0.000 0.297 156 S C -1.342 173.193 174.600 -0.108 0.000 1.118 156 S CA -0.633 57.556 58.200 -0.019 0.000 1.074 156 S CB 1.505 64.746 63.200 0.069 0.000 1.038 156 S HN 0.650 nan 8.310 nan 0.000 0.498 157 L N 3.395 124.471 121.223 -0.245 0.000 2.333 157 L HA 0.522 4.864 4.340 0.003 0.000 0.280 157 L C -1.534 175.132 176.870 -0.340 0.000 1.004 157 L CA -0.466 54.251 54.840 -0.204 0.000 0.820 157 L CB 1.094 43.148 42.059 -0.009 0.000 1.247 157 L HN 0.732 nan 8.230 nan 0.000 0.416 158 Y N 5.286 125.408 120.300 -0.297 0.000 2.646 158 Y HA 0.382 4.934 4.550 0.003 0.000 0.334 158 Y C 0.086 175.899 175.900 -0.145 0.000 1.004 158 Y CA -0.659 57.352 58.100 -0.149 0.000 1.301 158 Y CB 0.800 39.314 38.460 0.090 0.000 1.093 158 Y HN 0.624 nan 8.280 nan 0.000 0.530 159 L N 3.198 124.112 121.223 -0.514 0.000 2.217 159 L HA -0.067 4.275 4.340 0.003 0.000 0.211 159 L C 0.917 177.423 176.870 -0.607 0.000 1.107 159 L CA 0.971 55.380 54.840 -0.718 0.000 0.783 159 L CB -0.298 41.248 42.059 -0.856 0.000 0.919 159 L HN 0.769 nan 8.230 nan 0.000 0.442 160 N N -0.414 117.790 118.700 -0.827 0.000 6.941 160 N HA -0.184 4.558 4.740 0.003 0.000 0.424 160 N C -0.141 175.158 175.510 -0.352 0.000 0.950 160 N CA 0.750 53.399 53.050 -0.669 0.000 1.338 160 N CB -0.386 37.867 38.487 -0.390 0.000 0.820 160 N HN 0.209 nan 8.380 nan 0.000 0.276 161 S N 0.345 115.638 115.700 -0.679 0.000 2.593 161 S HA 0.241 4.713 4.470 0.003 0.000 0.269 161 S C 1.507 175.924 174.600 -0.306 0.000 1.334 161 S CA 0.513 58.237 58.200 -0.794 0.000 1.015 161 S CB 1.445 64.024 63.200 -1.036 0.000 0.912 161 S HN 0.728 nan 8.310 nan 0.000 0.541 162 R N 0.681 121.055 120.500 -0.210 0.000 2.117 162 R HA -0.185 4.157 4.340 0.003 0.000 0.243 162 R C 1.136 177.386 176.300 -0.084 0.000 1.143 162 R CA 2.029 58.069 56.100 -0.099 0.000 0.968 162 R CB -0.343 29.907 30.300 -0.083 0.000 0.863 162 R HN 0.803 nan 8.270 nan 0.000 0.444 163 Q N -0.542 119.194 119.800 -0.107 0.000 2.246 163 Q HA 0.325 4.667 4.340 0.003 0.000 0.202 163 Q C -0.331 175.624 176.000 -0.075 0.000 0.883 163 Q CA 0.251 56.006 55.803 -0.078 0.000 0.952 163 Q CB 1.363 30.061 28.738 -0.066 0.000 1.078 163 Q HN 0.283 nan 8.270 nan 0.000 0.493 164 A N -0.098 122.670 122.820 -0.087 0.000 2.371 164 A HA 0.287 4.608 4.320 0.003 0.000 0.257 164 A C 0.968 178.537 177.584 -0.024 0.000 1.089 164 A CA -0.273 51.728 52.037 -0.060 0.000 0.794 164 A CB 0.535 19.485 19.000 -0.083 0.000 1.029 164 A HN 0.238 nan 8.150 nan 0.000 0.488 165 T N 1.002 115.549 114.554 -0.011 0.000 2.821 165 T HA 0.061 4.412 4.350 0.003 0.000 0.267 165 T C 0.740 175.452 174.700 0.020 0.000 1.046 165 T CA 1.690 63.786 62.100 -0.007 0.000 1.139 165 T CB -0.359 68.509 68.868 -0.000 0.000 0.871 165 T HN 1.224 nan 8.240 nan 0.000 0.454 166 S N -1.278 114.457 115.700 0.058 0.000 2.587 166 S HA 0.692 5.164 4.470 0.003 0.000 0.269 166 S C -0.430 174.248 174.600 0.129 0.000 1.154 166 S CA -0.675 57.588 58.200 0.106 0.000 0.824 166 S CB 1.740 64.991 63.200 0.085 0.000 1.118 166 S HN 0.352 nan 8.310 nan 0.000 0.462 167 G N -0.432 108.454 108.800 0.143 0.000 3.262 167 G HA2 0.751 4.713 3.960 0.003 0.000 0.229 167 G HA3 0.751 4.713 3.960 0.003 0.000 0.229 167 G C -1.552 173.476 174.900 0.213 0.000 1.280 167 G CA -0.749 44.448 45.100 0.161 0.000 0.951 167 G HN 0.893 nan 8.290 nan 0.000 0.589 168 Q N -1.107 118.845 119.800 0.254 0.000 2.353 168 Q HA 0.566 4.908 4.340 0.003 0.000 0.275 168 Q C -2.047 173.996 176.000 0.072 0.000 1.029 168 Q CA -0.703 55.192 55.803 0.154 0.000 0.848 168 Q CB 2.793 31.635 28.738 0.174 0.000 1.390 168 Q HN 0.619 nan 8.270 nan 0.000 0.401 169 I N 4.079 124.634 120.570 -0.026 0.000 2.474 169 I HA 0.551 4.723 4.170 0.003 0.000 0.294 169 I C -1.491 174.550 176.117 -0.127 0.000 1.005 169 I CA -0.981 60.226 61.300 -0.156 0.000 1.113 169 I CB 1.177 38.956 38.000 -0.368 0.000 1.289 169 I HN 0.673 nan 8.210 nan 0.000 0.436 170 I N 7.857 128.370 120.570 -0.096 0.000 2.420 170 I HA 0.285 4.457 4.170 0.003 0.000 0.282 170 I C -0.966 175.171 176.117 0.033 0.000 1.019 170 I CA -0.429 60.888 61.300 0.028 0.000 1.130 170 I CB 1.038 39.105 38.000 0.111 0.000 1.262 170 I HN 0.404 nan 8.210 nan 0.000 0.454 171 F N 4.109 124.153 119.950 0.156 0.000 2.467 171 F HA 0.382 4.911 4.527 0.003 0.000 0.362 171 F C 1.563 177.457 175.800 0.157 0.000 1.090 171 F CA 0.488 58.602 58.000 0.191 0.000 1.202 171 F CB 0.940 40.047 39.000 0.178 0.000 1.113 171 F HN 0.755 nan 8.300 nan 0.000 0.541 172 G N 1.960 110.945 108.800 0.309 0.000 2.162 172 G HA2 -0.055 3.907 3.960 0.003 0.000 0.260 172 G HA3 -0.055 3.907 3.960 0.003 0.000 0.260 172 G C 0.193 175.181 174.900 0.146 0.000 0.976 172 G CA -0.078 45.141 45.100 0.199 0.000 0.655 172 G HN 1.292 nan 8.290 nan 0.000 0.533 173 G N -2.290 106.599 108.800 0.148 0.000 2.708 173 G HA2 0.786 4.748 3.960 0.003 0.000 0.289 173 G HA3 0.786 4.748 3.960 0.003 0.000 0.289 173 G C -1.287 173.698 174.900 0.142 0.000 1.416 173 G CA 0.084 45.257 45.100 0.123 0.000 0.829 173 G HN 1.563 nan 8.290 nan 0.000 0.480 174 V N -0.230 119.769 119.914 0.143 0.000 2.777 174 V HA 0.623 4.744 4.120 0.003 0.000 0.306 174 V C -1.744 174.420 176.094 0.117 0.000 1.112 174 V CA -0.820 61.610 62.300 0.218 0.000 0.917 174 V CB 2.080 34.031 31.823 0.213 0.000 1.018 174 V HN 0.711 nan 8.190 nan 0.000 0.426 175 D N 4.721 125.178 120.400 0.095 0.000 2.479 175 D HA 0.288 4.930 4.640 0.003 0.000 0.218 175 D C 0.891 176.942 176.300 -0.415 0.000 1.131 175 D CA -0.023 53.896 54.000 -0.136 0.000 0.916 175 D CB 0.561 41.301 40.800 -0.099 0.000 1.022 175 D HN 0.648 nan 8.370 nan 0.000 0.515 176 N N 2.171 120.693 118.700 -0.297 0.000 2.609 176 N HA -0.105 4.637 4.740 0.003 0.000 0.190 176 N C 1.177 176.266 175.510 -0.703 0.000 1.157 176 N CA 0.264 53.021 53.050 -0.487 0.000 0.918 176 N CB 0.433 38.758 38.487 -0.271 0.000 0.978 176 N HN 0.438 nan 8.380 nan 0.000 0.448 177 A N 0.710 123.232 122.820 -0.496 0.000 2.021 177 A HA 0.024 4.346 4.320 0.003 0.000 0.216 177 A C 1.741 179.062 177.584 -0.438 0.000 1.163 177 A CA 0.746 52.539 52.037 -0.407 0.000 0.676 177 A CB 0.060 18.899 19.000 -0.268 0.000 0.818 177 A HN 0.012 nan 8.150 nan 0.000 0.453 178 K N -0.032 120.054 120.400 -0.524 0.000 2.745 178 K HA 0.206 4.528 4.320 0.003 0.000 0.223 178 K C -0.957 175.545 176.600 -0.164 0.000 1.057 178 K CA -0.017 56.044 56.287 -0.378 0.000 1.217 178 K CB -0.366 31.853 32.500 -0.469 0.000 0.993 178 K HN 0.717 nan 8.250 nan 0.000 0.478 179 Y N -3.575 116.578 120.300 -0.244 0.000 2.565 179 Y HA 0.433 4.984 4.550 0.003 0.000 0.330 179 Y C -0.798 175.032 175.900 -0.117 0.000 1.150 179 Y CA -1.895 56.116 58.100 -0.147 0.000 1.055 179 Y CB 0.440 38.827 38.460 -0.122 0.000 1.337 179 Y HN -0.058 nan 8.280 nan 0.000 0.457 180 S N 1.494 117.279 115.700 0.141 0.000 2.690 180 S HA 0.909 5.381 4.470 0.003 0.000 0.291 180 S C 0.534 175.247 174.600 0.187 0.000 1.138 180 S CA -0.141 58.105 58.200 0.077 0.000 1.013 180 S CB 1.074 64.290 63.200 0.026 0.000 1.053 180 S HN 2.477 nan 8.310 nan 0.000 0.539 181 G N 0.747 109.616 108.800 0.115 0.000 2.601 181 G HA2 -0.168 3.794 3.960 0.003 0.000 0.252 181 G HA3 -0.168 3.794 3.960 0.003 0.000 0.252 181 G C 0.069 175.065 174.900 0.160 0.000 1.294 181 G CA -0.036 45.130 45.100 0.110 0.000 0.912 181 G HN 1.635 nan 8.290 nan 0.000 0.574 182 T N -0.782 113.824 114.554 0.087 0.000 2.913 182 T HA 0.529 4.881 4.350 0.003 0.000 0.287 182 T C -0.072 174.595 174.700 -0.055 0.000 1.008 182 T CA 0.183 62.315 62.100 0.052 0.000 1.067 182 T CB 1.038 69.922 68.868 0.027 0.000 0.996 182 T HN 1.504 nan 8.240 nan 0.000 0.513 183 L N 5.827 126.986 121.223 -0.105 0.000 2.301 183 L HA 0.579 4.921 4.340 0.003 0.000 0.278 183 L C -0.952 175.842 176.870 -0.127 0.000 1.022 183 L CA -0.407 54.278 54.840 -0.258 0.000 0.854 183 L CB 0.213 42.078 42.059 -0.323 0.000 1.226 183 L HN 0.627 nan 8.230 nan 0.000 0.429 184 I N 4.805 125.307 120.570 -0.114 0.000 2.336 184 I HA 0.539 4.711 4.170 0.003 0.000 0.292 184 I C 0.441 176.507 176.117 -0.086 0.000 0.991 184 I CA -0.558 60.702 61.300 -0.067 0.000 1.227 184 I CB 1.649 39.633 38.000 -0.027 0.000 1.366 184 I HN 0.716 nan 8.210 nan 0.000 0.466 185 A N 8.129 130.911 122.820 -0.064 0.000 2.309 185 A HA 0.721 5.042 4.320 0.003 0.000 0.290 185 A C -0.477 177.076 177.584 -0.051 0.000 1.206 185 A CA -0.319 51.676 52.037 -0.070 0.000 0.850 185 A CB 0.191 19.162 19.000 -0.049 0.000 1.118 185 A HN 0.704 nan 8.150 nan 0.000 0.523 186 L N 4.735 125.915 121.223 -0.071 0.000 2.329 186 L HA 0.470 4.812 4.340 0.003 0.000 0.279 186 L C -2.120 174.736 176.870 -0.023 0.000 1.014 186 L CA -2.279 52.538 54.840 -0.037 0.000 0.814 186 L CB 2.328 44.352 42.059 -0.059 0.000 1.257 186 L HN 0.506 nan 8.230 nan 0.000 0.424 187 P HA 0.042 nan 4.420 nan 0.000 0.271 187 P C -0.483 176.837 177.300 0.035 0.000 1.216 187 P CA -0.164 62.947 63.100 0.019 0.000 0.771 187 P CB 1.177 32.890 31.700 0.021 0.000 0.864 188 V N 3.783 123.726 119.914 0.048 0.000 2.555 188 V HA 0.060 4.182 4.120 0.003 0.000 0.286 188 V C 1.855 177.989 176.094 0.067 0.000 1.044 188 V CA 0.507 62.854 62.300 0.077 0.000 1.026 188 V CB 0.424 32.333 31.823 0.144 0.000 0.981 188 V HN 0.719 nan 8.190 nan 0.000 0.480 189 T N 0.226 114.826 114.554 0.077 0.000 3.324 189 T HA 0.255 4.607 4.350 0.003 0.000 0.250 189 T C 0.368 175.092 174.700 0.040 0.000 1.059 189 T CA 0.281 62.421 62.100 0.066 0.000 0.951 189 T CB -0.050 68.879 68.868 0.102 0.000 1.030 189 T HN 0.614 nan 8.240 nan 0.000 0.576 190 S N 0.595 116.302 115.700 0.013 0.000 2.587 190 S HA 0.420 4.892 4.470 0.003 0.000 0.269 190 S C -1.031 173.455 174.600 -0.191 0.000 1.154 190 S CA -0.408 57.759 58.200 -0.055 0.000 0.824 190 S CB 1.435 64.623 63.200 -0.020 0.000 1.118 190 S HN 0.341 nan 8.310 nan 0.000 0.462 191 D N 0.931 121.131 120.400 -0.333 0.000 2.398 191 D HA 0.133 4.774 4.640 0.003 0.000 0.210 191 D C 0.762 176.557 176.300 -0.842 0.000 1.094 191 D CA 0.022 53.661 54.000 -0.601 0.000 0.839 191 D CB -0.254 40.343 40.800 -0.338 0.000 0.963 191 D HN 0.553 nan 8.370 nan 0.000 0.506 192 N N -0.054 118.325 118.700 -0.536 0.000 2.113 192 N HA 0.027 4.769 4.740 0.003 0.000 0.223 192 N C -0.307 175.255 175.510 0.087 0.000 1.310 192 N CA -0.100 52.783 53.050 -0.279 0.000 0.896 192 N CB 1.046 39.272 38.487 -0.435 0.000 1.097 192 N HN 0.073 nan 8.380 nan 0.000 0.507 193 E N 0.846 121.123 120.200 0.128 0.000 2.293 193 E HA 0.363 4.715 4.350 0.003 0.000 0.270 193 E C -0.782 175.985 176.600 0.279 0.000 0.879 193 E CA -0.665 55.860 56.400 0.208 0.000 0.756 193 E CB 2.859 32.633 29.700 0.124 0.000 1.208 193 E HN 0.025 nan 8.360 nan 0.000 0.428 194 L N 3.614 124.983 121.223 0.243 0.000 2.391 194 L HA 0.231 4.573 4.340 0.003 0.000 0.249 194 L C 0.192 177.167 176.870 0.175 0.000 1.308 194 L CA 0.282 55.258 54.840 0.227 0.000 1.209 194 L CB -0.636 41.545 42.059 0.204 0.000 1.401 194 L HN 0.203 nan 8.230 nan 0.000 0.416 195 R N 2.350 122.939 120.500 0.149 0.000 2.732 195 R HA 0.780 5.121 4.340 0.003 0.000 0.278 195 R C -0.455 175.897 176.300 0.087 0.000 0.976 195 R CA -0.732 55.433 56.100 0.107 0.000 0.963 195 R CB 2.349 32.712 30.300 0.106 0.000 1.150 195 R HN 0.336 nan 8.270 nan 0.000 0.478 196 I N -2.410 118.203 120.570 0.073 0.000 3.042 196 I HA 0.419 4.591 4.170 0.003 0.000 0.310 196 I C -0.744 175.480 176.117 0.179 0.000 1.117 196 I CA -1.244 60.110 61.300 0.090 0.000 1.003 196 I CB 2.099 40.082 38.000 -0.028 0.000 1.228 196 I HN 0.555 nan 8.210 nan 0.000 0.443 197 H N 3.025 122.186 119.070 0.152 0.000 2.742 197 H HA 0.512 5.070 4.556 0.003 0.000 0.302 197 H C -1.202 174.298 175.328 0.287 0.000 1.069 197 H CA -0.294 55.859 56.048 0.175 0.000 1.446 197 H CB 1.250 31.082 29.762 0.116 0.000 1.462 197 H HN 0.591 nan 8.280 nan 0.000 0.499 198 L N 5.749 126.755 121.223 -0.362 0.000 2.264 198 L HA 0.263 4.605 4.340 0.003 0.000 0.289 198 L C 0.236 176.867 176.870 -0.398 0.000 1.044 198 L CA -0.056 54.619 54.840 -0.276 0.000 0.807 198 L CB 0.878 42.834 42.059 -0.173 0.000 1.192 198 L HN 0.772 nan 8.230 nan 0.000 0.425 199 N N 1.906 120.496 118.700 -0.183 0.000 2.176 199 N HA 0.065 4.807 4.740 0.003 0.000 0.187 199 N C 0.071 175.514 175.510 -0.111 0.000 1.043 199 N CA 1.397 54.423 53.050 -0.039 0.000 0.851 199 N CB 0.132 38.650 38.487 0.051 0.000 1.018 199 N HN 0.799 nan 8.380 nan 0.000 0.436 200 T N -2.364 112.086 114.554 -0.174 0.000 2.864 200 T HA 0.632 4.984 4.350 0.003 0.000 0.299 200 T C -0.835 173.690 174.700 -0.292 0.000 1.166 200 T CA -0.807 61.176 62.100 -0.193 0.000 1.007 200 T CB 2.293 71.070 68.868 -0.152 0.000 1.219 200 T HN -0.202 nan 8.240 nan 0.000 0.506 201 V N 2.306 122.013 119.914 -0.345 0.000 2.409 201 V HA 0.453 4.574 4.120 0.003 0.000 0.290 201 V C -0.569 175.251 176.094 -0.457 0.000 1.017 201 V CA -0.962 61.006 62.300 -0.553 0.000 0.841 201 V CB 1.563 32.995 31.823 -0.651 0.000 1.003 201 V HN 0.788 nan 8.190 nan 0.000 0.426 202 K N 4.474 124.633 120.400 -0.402 0.000 2.267 202 K HA 0.571 4.893 4.320 0.003 0.000 0.282 202 K C -0.761 175.635 176.600 -0.340 0.000 1.078 202 K CA -0.242 55.866 56.287 -0.299 0.000 0.903 202 K CB 1.790 34.175 32.500 -0.191 0.000 1.111 202 K HN 0.443 nan 8.250 nan 0.000 0.475 203 V N 0.667 120.356 119.914 -0.375 0.000 2.588 203 V HA 0.392 4.513 4.120 0.003 0.000 0.304 203 V C 0.385 176.288 176.094 -0.318 0.000 1.042 203 V CA -1.349 60.691 62.300 -0.433 0.000 0.877 203 V CB 1.447 32.826 31.823 -0.740 0.000 0.996 203 V HN 0.823 nan 8.190 nan 0.000 0.425 204 A N 3.552 126.237 122.820 -0.225 0.000 2.364 204 A HA 0.075 4.396 4.320 0.003 0.000 0.288 204 A C 1.886 179.390 177.584 -0.133 0.000 1.433 204 A CA 1.541 53.489 52.037 -0.148 0.000 0.757 204 A CB -1.423 17.488 19.000 -0.149 0.000 1.098 204 A HN 2.796 nan 8.150 nan 0.000 0.380 205 G N -1.773 106.957 108.800 -0.117 0.000 2.347 205 G HA2 -0.323 3.639 3.960 0.003 0.000 0.247 205 G HA3 -0.323 3.639 3.960 0.003 0.000 0.247 205 G C 0.262 175.090 174.900 -0.118 0.000 1.037 205 G CA 1.012 46.053 45.100 -0.100 0.000 0.622 205 G HN 1.268 nan 8.290 nan 0.000 0.521 206 Q N 0.353 120.059 119.800 -0.158 0.000 2.260 206 Q HA 0.588 4.930 4.340 0.003 0.000 0.242 206 Q C -0.242 175.645 176.000 -0.188 0.000 0.932 206 Q CA 0.244 55.946 55.803 -0.169 0.000 0.891 206 Q CB 1.586 30.204 28.738 -0.199 0.000 1.222 206 Q HN 0.199 nan 8.270 nan 0.000 0.453 207 S N 2.147 117.749 115.700 -0.163 0.000 2.669 207 S HA 0.464 4.936 4.470 0.003 0.000 0.315 207 S C -0.896 173.604 174.600 -0.166 0.000 1.106 207 S CA -0.590 57.511 58.200 -0.165 0.000 1.107 207 S CB 0.169 63.297 63.200 -0.121 0.000 0.990 207 S HN 0.430 nan 8.310 nan 0.000 0.471 208 I N 4.806 125.252 120.570 -0.208 0.000 2.353 208 I HA 0.326 4.498 4.170 0.003 0.000 0.293 208 I C 0.393 176.417 176.117 -0.155 0.000 0.992 208 I CA -0.573 60.614 61.300 -0.189 0.000 1.268 208 I CB 1.068 38.922 38.000 -0.243 0.000 1.387 208 I HN 0.497 nan 8.210 nan 0.000 0.478 209 N N 4.945 123.579 118.700 -0.110 0.000 2.408 209 N HA 0.326 5.068 4.740 0.003 0.000 0.257 209 N C 0.263 175.729 175.510 -0.073 0.000 1.064 209 N CA 0.068 53.069 53.050 -0.081 0.000 0.952 209 N CB 1.632 40.089 38.487 -0.051 0.000 1.093 209 N HN 0.782 nan 8.380 nan 0.000 0.490 210 A N 3.224 125.993 122.820 -0.084 0.000 1.909 210 A HA 0.144 4.466 4.320 0.003 0.000 0.210 210 A C 0.568 178.117 177.584 -0.059 0.000 1.273 210 A CA 0.561 52.555 52.037 -0.071 0.000 0.654 210 A CB -0.673 18.273 19.000 -0.091 0.000 0.945 210 A HN 0.698 nan 8.150 nan 0.000 0.471 214 D N 2.658 123.050 120.400 -0.012 0.000 2.347 214 D HA 0.535 5.177 4.640 0.003 0.000 0.235 214 D C 0.282 176.613 176.300 0.053 0.000 1.149 214 D CA 0.110 54.134 54.000 0.040 0.000 0.850 214 D CB 1.742 42.601 40.800 0.099 0.000 1.061 214 D HN 1.118 nan 8.370 nan 0.000 0.487 215 V N 0.444 120.394 119.914 0.059 0.000 2.532 215 V HA 0.451 4.572 4.120 0.003 0.000 0.295 215 V C -0.103 176.030 176.094 0.066 0.000 1.041 215 V CA -1.107 61.231 62.300 0.063 0.000 0.926 215 V CB 1.614 33.464 31.823 0.045 0.000 0.992 215 V HN 0.271 nan 8.190 nan 0.000 0.457 216 L N 5.319 126.590 121.223 0.081 0.000 2.313 216 L HA 0.471 4.813 4.340 0.003 0.000 0.282 216 L C -0.239 176.681 176.870 0.084 0.000 1.092 216 L CA -0.105 54.793 54.840 0.097 0.000 0.831 216 L CB 0.646 42.773 42.059 0.114 0.000 1.159 216 L HN 0.708 nan 8.230 nan 0.000 0.442 217 L N 5.572 126.863 121.223 0.113 0.000 2.375 217 L HA 0.297 4.638 4.340 0.003 0.000 0.276 217 L C -0.323 176.668 176.870 0.201 0.000 1.162 217 L CA 0.243 55.174 54.840 0.151 0.000 0.991 217 L CB -0.185 41.971 42.059 0.162 0.000 1.315 217 L HN 0.549 nan 8.230 nan 0.000 0.431 218 D N -0.042 120.438 120.400 0.135 0.000 2.412 218 D HA 0.126 4.767 4.640 0.003 0.000 0.224 218 D C 1.250 177.597 176.300 0.079 0.000 1.093 218 D CA -0.028 54.028 54.000 0.092 0.000 0.850 218 D CB 1.288 42.136 40.800 0.080 0.000 1.046 218 D HN 0.424 nan 8.370 nan 0.000 0.507 219 S N 1.704 117.425 115.700 0.035 0.000 2.474 219 S HA -0.037 4.435 4.470 0.003 0.000 0.235 219 S C 1.798 176.420 174.600 0.037 0.000 0.997 219 S CA 0.577 58.787 58.200 0.017 0.000 0.949 219 S CB 0.002 63.167 63.200 -0.058 0.000 0.766 219 S HN 0.419 nan 8.310 nan 0.000 0.517 220 G N 0.425 109.236 108.800 0.019 0.000 3.088 220 G HA2 0.303 4.265 3.960 0.003 0.000 0.212 220 G HA3 0.303 4.265 3.960 0.003 0.000 0.212 220 G C 0.040 174.962 174.900 0.036 0.000 1.173 220 G CA -0.024 45.085 45.100 0.016 0.000 0.779 220 G HN 0.479 nan 8.290 nan 0.000 0.540 221 T N -0.012 114.583 114.554 0.067 0.000 2.807 221 T HA 0.355 4.707 4.350 0.003 0.000 0.279 221 T C 1.311 176.080 174.700 0.115 0.000 0.993 221 T CA -0.390 61.770 62.100 0.100 0.000 0.970 221 T CB 1.962 70.915 68.868 0.142 0.000 0.950 221 T HN -0.030 nan 8.240 nan 0.000 0.441 222 T N 3.127 117.747 114.554 0.110 0.000 2.737 222 T HA 0.064 4.416 4.350 0.003 0.000 0.265 222 T C 1.232 175.975 174.700 0.071 0.000 1.038 222 T CA 1.093 63.242 62.100 0.081 0.000 1.144 222 T CB -0.264 68.635 68.868 0.051 0.000 0.866 222 T HN 0.716 nan 8.240 nan 0.000 0.434 223 I N -1.730 118.893 120.570 0.088 0.000 3.869 223 I HA 0.588 4.760 4.170 0.003 0.000 0.260 223 I C -0.803 175.299 176.117 -0.024 0.000 1.160 223 I CA -1.141 60.153 61.300 -0.011 0.000 1.248 223 I CB 1.548 39.476 38.000 -0.121 0.000 1.393 223 I HN -0.309 nan 8.210 nan 0.000 0.473 224 T N 0.361 114.816 114.554 -0.166 0.000 2.856 224 T HA 0.635 4.987 4.350 0.003 0.000 0.283 224 T C -1.534 172.735 174.700 -0.719 0.000 1.008 224 T CA -0.135 61.885 62.100 -0.133 0.000 0.997 224 T CB 0.988 70.045 68.868 0.314 0.000 0.992 224 T HN 0.404 nan 8.240 nan 0.000 0.454 225 Y N 1.516 121.676 120.300 -0.233 0.000 2.457 225 Y HA 0.675 5.227 4.550 0.003 0.000 0.343 225 Y C -0.396 175.389 175.900 -0.191 0.000 0.994 225 Y CA -1.103 56.792 58.100 -0.342 0.000 1.031 225 Y CB 1.547 39.938 38.460 -0.115 0.000 1.246 225 Y HN 0.348 nan 8.280 nan 0.000 0.449 226 L N 2.627 123.824 121.223 -0.044 0.000 2.350 226 L HA 0.462 4.803 4.340 0.003 0.000 0.260 226 L C -0.517 176.423 176.870 0.117 0.000 1.015 226 L CA -1.378 53.533 54.840 0.118 0.000 0.821 226 L CB 2.400 44.620 42.059 0.268 0.000 1.370 226 L HN 0.662 nan 8.230 nan 0.000 0.416 227 Q N 1.393 121.249 119.800 0.093 0.000 2.479 227 Q HA -0.045 4.297 4.340 0.003 0.000 0.267 227 Q C 0.593 176.644 176.000 0.085 0.000 1.071 227 Q CA -0.222 55.620 55.803 0.067 0.000 0.935 227 Q CB 0.822 29.581 28.738 0.034 0.000 1.295 227 Q HN 0.648 nan 8.270 nan 0.000 0.476 228 Q N 1.863 121.706 119.800 0.072 0.000 2.156 228 Q HA -0.225 4.117 4.340 0.003 0.000 0.211 228 Q C 1.719 177.759 176.000 0.067 0.000 0.995 228 Q CA 2.612 58.462 55.803 0.078 0.000 0.877 228 Q CB -0.714 28.061 28.738 0.062 0.000 0.920 228 Q HN 0.953 nan 8.270 nan 0.000 0.416 229 G N -0.244 108.583 108.800 0.046 0.000 2.402 229 G HA2 -0.147 3.814 3.960 0.003 0.000 0.216 229 G HA3 -0.147 3.814 3.960 0.003 0.000 0.216 229 G C 1.496 176.409 174.900 0.022 0.000 1.162 229 G CA 0.984 46.100 45.100 0.028 0.000 0.777 229 G HN 0.311 nan 8.290 nan 0.000 0.539 230 V N 1.341 121.277 119.914 0.037 0.000 2.346 230 V HA 0.016 4.138 4.120 0.003 0.000 0.244 230 V C 3.285 179.413 176.094 0.058 0.000 1.037 230 V CA 1.695 64.011 62.300 0.027 0.000 1.029 230 V CB -0.714 31.136 31.823 0.045 0.000 0.663 230 V HN 0.438 nan 8.190 nan 0.000 0.454 231 A N 0.096 123.013 122.820 0.163 0.000 1.940 231 A HA -0.281 4.041 4.320 0.003 0.000 0.219 231 A C 1.972 179.637 177.584 0.135 0.000 1.176 231 A CA 2.154 54.381 52.037 0.317 0.000 0.631 231 A CB -0.656 18.557 19.000 0.354 0.000 0.814 231 A HN 0.531 nan 8.150 nan 0.000 0.446 232 D N -0.405 120.033 120.400 0.062 0.000 2.117 232 D HA -0.157 4.485 4.640 0.003 0.000 0.197 232 D C 2.224 178.477 176.300 -0.079 0.000 0.987 232 D CA 1.547 55.546 54.000 -0.001 0.000 0.829 232 D CB -0.406 40.404 40.800 0.017 0.000 0.961 232 D HN 0.661 nan 8.370 nan 0.000 0.460 233 Q N 0.111 119.855 119.800 -0.095 0.000 2.084 233 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 233 Q C 2.413 178.253 176.000 -0.266 0.000 0.978 233 Q CA 0.834 56.544 55.803 -0.155 0.000 0.844 233 Q CB 0.055 28.707 28.738 -0.143 0.000 0.898 233 Q HN 0.163 nan 8.270 nan 0.000 0.426 234 V N 1.021 120.730 119.914 -0.341 0.000 2.307 234 V HA -0.254 3.867 4.120 0.003 0.000 0.245 234 V C 2.145 177.902 176.094 -0.562 0.000 1.045 234 V CA 1.601 63.526 62.300 -0.625 0.000 1.024 234 V CB -0.474 30.780 31.823 -0.949 0.000 0.651 234 V HN 0.325 nan 8.190 nan 0.000 0.449 235 I N 0.216 120.577 120.570 -0.349 0.000 2.179 235 I HA -0.252 3.920 4.170 0.003 0.000 0.242 235 I C 2.754 178.747 176.117 -0.206 0.000 1.088 235 I CA 1.886 63.034 61.300 -0.254 0.000 1.357 235 I CB -0.497 37.253 38.000 -0.417 0.000 1.051 235 I HN 0.346 nan 8.210 nan 0.000 0.409 236 S N 0.738 116.321 115.700 -0.195 0.000 2.370 236 S HA -0.202 4.270 4.470 0.003 0.000 0.226 236 S C 2.194 176.704 174.600 -0.150 0.000 1.033 236 S CA 1.460 59.580 58.200 -0.134 0.000 1.011 236 S CB -0.263 62.870 63.200 -0.111 0.000 0.852 236 S HN 0.465 nan 8.310 nan 0.000 0.457 237 A N -0.266 122.401 122.820 -0.255 0.000 2.067 237 A HA 0.123 4.445 4.320 0.003 0.000 0.219 237 A C 1.694 179.103 177.584 -0.292 0.000 1.158 237 A CA 1.054 52.901 52.037 -0.316 0.000 0.661 237 A CB -0.721 17.995 19.000 -0.474 0.000 0.801 237 A HN 0.612 nan 8.150 nan 0.000 0.452 238 F N -0.896 118.925 119.950 -0.214 0.000 2.664 238 F HA 0.178 4.707 4.527 0.003 0.000 0.296 238 F C 1.180 176.920 175.800 -0.101 0.000 1.125 238 F CA 0.246 58.146 58.000 -0.166 0.000 1.444 238 F CB -0.044 38.839 39.000 -0.195 0.000 1.114 238 F HN 0.319 nan 8.300 nan 0.000 0.576 239 N N -0.054 118.688 118.700 0.069 0.000 2.926 239 N HA -0.127 4.615 4.740 0.003 0.000 0.249 239 N C 0.511 176.061 175.510 0.066 0.000 1.100 239 N CA 0.564 53.641 53.050 0.043 0.000 0.777 239 N CB -1.273 37.241 38.487 0.046 0.000 1.112 239 N HN 0.334 nan 8.380 nan 0.000 0.552 240 G N 1.026 109.854 108.800 0.047 0.000 2.202 240 G HA2 0.080 4.042 3.960 0.003 0.000 0.251 240 G HA3 0.080 4.042 3.960 0.003 0.000 0.251 240 G C 0.279 175.341 174.900 0.270 0.000 1.219 240 G CA 0.144 45.307 45.100 0.105 0.000 0.943 240 G HN 0.159 nan 8.290 nan 0.000 0.465 241 Q N 2.558 122.509 119.800 0.251 0.000 2.398 241 Q HA 0.115 4.457 4.340 0.003 0.000 0.251 241 Q C 0.320 176.324 176.000 0.006 0.000 0.999 241 Q CA -0.310 55.573 55.803 0.133 0.000 0.874 241 Q CB 1.464 30.230 28.738 0.046 0.000 1.215 241 Q HN 0.703 nan 8.270 nan 0.000 0.470 242 E N 1.663 121.836 120.200 -0.044 0.000 2.604 242 E HA 0.004 4.356 4.350 0.003 0.000 0.267 242 E C 0.337 176.597 176.600 -0.567 0.000 0.970 242 E CA 0.599 56.698 56.400 -0.500 0.000 0.956 242 E CB 0.507 30.065 29.700 -0.237 0.000 0.939 242 E HN 0.621 nan 8.360 nan 0.000 0.465 243 T N 0.611 114.577 114.554 -0.980 0.000 2.658 243 T HA 0.490 4.842 4.350 0.003 0.000 0.306 243 T C -1.856 172.039 174.700 -1.341 0.000 1.544 243 T CA -0.571 60.973 62.100 -0.926 0.000 0.991 243 T CB 0.377 68.835 68.868 -0.682 0.000 1.774 243 T HN 0.451 nan 8.240 nan 0.000 0.479 244 Y N -0.515 119.670 120.300 -0.193 0.000 2.889 244 Y HA 0.625 5.177 4.550 0.002 0.000 0.317 244 Y C 0.019 176.062 175.900 0.238 0.000 1.414 244 Y CA -0.840 57.303 58.100 0.072 0.000 1.091 244 Y CB 0.789 39.256 38.460 0.012 0.000 1.358 244 Y HN 0.755 nan 8.280 nan 0.000 0.487 245 D N -0.382 120.216 120.400 0.330 0.000 2.443 245 D HA 0.538 5.180 4.640 0.003 0.000 0.249 245 D C 0.533 176.903 176.300 0.117 0.000 1.218 245 D CA -0.176 53.932 54.000 0.179 0.000 1.108 245 D CB 0.179 41.036 40.800 0.095 0.000 1.197 245 D HN 0.512 nan 8.370 nan 0.000 0.600 246 A N -0.903 121.957 122.820 0.067 0.000 2.169 246 A HA 0.113 4.435 4.320 0.003 0.000 0.210 246 A C 1.196 178.803 177.584 0.039 0.000 1.168 246 A CA 0.532 52.592 52.037 0.039 0.000 0.813 246 A CB -0.668 18.344 19.000 0.020 0.000 0.861 246 A HN 0.425 nan 8.150 nan 0.000 0.481 247 N N -1.145 117.589 118.700 0.056 0.000 2.349 247 N HA 0.344 5.086 4.740 0.003 0.000 0.180 247 N C 1.220 176.773 175.510 0.073 0.000 1.024 247 N CA 1.015 54.097 53.050 0.053 0.000 0.869 247 N CB 0.089 38.606 38.487 0.051 0.000 1.022 247 N HN 0.500 nan 8.380 nan 0.000 0.433 248 G N -0.339 108.545 108.800 0.140 0.000 2.255 248 G HA2 -0.228 3.733 3.960 0.003 0.000 0.196 248 G HA3 -0.228 3.733 3.960 0.003 0.000 0.196 248 G C -0.364 174.730 174.900 0.323 0.000 0.998 248 G CA -0.548 44.670 45.100 0.197 0.000 0.656 248 G HN 0.249 nan 8.290 nan 0.000 0.490 249 N N 0.961 119.787 118.700 0.210 0.000 2.458 249 N HA 0.327 5.068 4.740 0.003 0.000 0.258 249 N C 0.583 176.230 175.510 0.228 0.000 1.219 249 N CA 0.346 53.513 53.050 0.194 0.000 0.902 249 N CB 0.880 39.443 38.487 0.126 0.000 1.076 249 N HN 0.680 nan 8.380 nan 0.000 0.455 250 L N 3.418 124.730 121.223 0.148 0.000 2.399 250 L HA 0.651 4.993 4.340 0.003 0.000 0.266 250 L C -0.532 176.329 176.870 -0.016 0.000 1.114 250 L CA -0.372 54.391 54.840 -0.127 0.000 0.804 250 L CB 0.651 42.497 42.059 -0.355 0.000 1.146 250 L HN 0.538 nan 8.230 nan 0.000 0.451 251 F N 0.862 120.537 119.950 -0.458 0.000 2.789 251 F HA 0.675 5.203 4.527 0.002 0.000 0.319 251 F C -1.892 173.554 175.800 -0.590 0.000 1.168 251 F CA -1.273 56.534 58.000 -0.322 0.000 0.934 251 F CB 0.967 39.907 39.000 -0.100 0.000 1.375 251 F HN 0.441 nan 8.300 nan 0.000 0.480 252 Y N 1.292 121.559 120.300 -0.056 0.000 2.524 252 Y HA 0.726 5.278 4.550 0.003 0.000 0.344 252 Y C -0.709 175.148 175.900 -0.072 0.000 1.012 252 Y CA -1.069 56.930 58.100 -0.168 0.000 1.068 252 Y CB 2.077 40.537 38.460 0.001 0.000 1.249 252 Y HN 0.481 nan 8.280 nan 0.000 0.468 253 L N 3.628 124.876 121.223 0.043 0.000 2.317 253 L HA 0.841 5.182 4.340 0.003 0.000 0.281 253 L C -0.588 176.348 176.870 0.111 0.000 1.024 253 L CA -1.038 53.854 54.840 0.087 0.000 0.810 253 L CB 1.436 43.520 42.059 0.042 0.000 1.240 253 L HN 0.494 nan 8.230 nan 0.000 0.427 254 V N -2.115 117.856 119.914 0.094 0.000 3.160 254 V HA 0.495 4.616 4.120 0.003 0.000 0.310 254 V C -0.820 175.302 176.094 0.046 0.000 1.181 254 V CA -1.008 61.329 62.300 0.061 0.000 1.047 254 V CB 2.043 33.875 31.823 0.014 0.000 1.068 254 V HN 0.648 nan 8.190 nan 0.000 0.441 255 D N 0.071 120.492 120.400 0.036 0.000 2.425 255 D HA 0.131 4.773 4.640 0.003 0.000 0.247 255 D C 0.898 177.208 176.300 0.017 0.000 1.147 255 D CA 0.128 54.142 54.000 0.022 0.000 0.879 255 D CB 1.613 42.429 40.800 0.026 0.000 1.179 255 D HN 0.757 nan 8.370 nan 0.000 0.456 256 c N 3.317 121.920 118.600 0.005 0.000 2.466 256 c HA -0.024 4.548 4.570 0.003 0.000 0.283 256 c C 1.368 175.462 174.090 0.007 0.000 1.472 256 c CA 0.003 56.333 56.329 0.001 0.000 1.765 256 c CB -1.293 41.209 42.510 -0.014 0.000 1.724 256 c HN 0.491 nan 8.230 nan 0.000 0.560 257 N N 0.419 119.127 118.700 0.013 0.000 2.321 257 N HA 0.228 4.969 4.740 0.003 0.000 0.242 257 N C -0.344 175.188 175.510 0.037 0.000 1.141 257 N CA -0.107 52.955 53.050 0.020 0.000 0.864 257 N CB -0.133 38.361 38.487 0.013 0.000 1.100 257 N HN 0.347 nan 8.380 nan 0.000 0.510 258 L N 1.383 122.635 121.223 0.048 0.000 2.700 258 L HA -0.051 4.291 4.340 0.003 0.000 0.272 258 L C 0.894 177.817 176.870 0.089 0.000 1.176 258 L CA 0.427 55.316 54.840 0.082 0.000 0.961 258 L CB -0.068 42.045 42.059 0.091 0.000 1.249 258 L HN 0.205 nan 8.230 nan 0.000 0.487 259 S N 2.862 118.613 115.700 0.084 0.000 2.767 259 S HA 0.976 5.448 4.470 0.003 0.000 0.300 259 S C 0.270 174.923 174.600 0.089 0.000 1.123 259 S CA -0.134 58.111 58.200 0.076 0.000 0.992 259 S CB 1.728 64.958 63.200 0.051 0.000 1.138 259 S HN 1.294 nan 8.310 nan 0.000 0.550 260 G N 0.511 109.357 108.800 0.077 0.000 2.725 260 G HA2 0.090 4.052 3.960 0.003 0.000 0.220 260 G HA3 0.090 4.052 3.960 0.003 0.000 0.220 260 G C -0.215 174.750 174.900 0.108 0.000 1.357 260 G CA -0.256 44.889 45.100 0.074 0.000 0.866 260 G HN 2.146 nan 8.290 nan 0.000 0.548 261 S N -1.849 113.907 115.700 0.093 0.000 2.568 261 S HA 0.781 5.252 4.470 0.003 0.000 0.302 261 S C -0.534 174.129 174.600 0.105 0.000 1.082 261 S CA -0.267 58.011 58.200 0.130 0.000 1.009 261 S CB 2.354 65.620 63.200 0.109 0.000 1.069 261 S HN 1.637 nan 8.310 nan 0.000 0.500 262 V N 2.522 122.549 119.914 0.188 0.000 2.357 262 V HA 0.409 4.531 4.120 0.003 0.000 0.284 262 V C -0.915 175.242 176.094 0.104 0.000 1.018 262 V CA -0.680 61.657 62.300 0.062 0.000 0.841 262 V CB 1.086 33.026 31.823 0.195 0.000 0.991 262 V HN 0.893 nan 8.190 nan 0.000 0.437 263 D N 4.557 124.906 120.400 -0.085 0.000 2.193 263 D HA 0.472 5.114 4.640 0.003 0.000 0.244 263 D C -0.798 175.396 176.300 -0.176 0.000 1.064 263 D CA -0.065 53.943 54.000 0.014 0.000 0.845 263 D CB 1.965 42.758 40.800 -0.011 0.000 1.148 263 D HN 0.274 nan 8.370 nan 0.000 0.464 264 F N 1.082 121.062 119.950 0.049 0.000 2.402 264 F HA 0.455 4.983 4.527 0.003 0.000 0.355 264 F C 0.556 176.126 175.800 -0.383 0.000 1.123 264 F CA -0.967 56.935 58.000 -0.163 0.000 1.021 264 F CB 1.503 40.500 39.000 -0.005 0.000 1.160 264 F HN 0.245 nan 8.300 nan 0.000 0.451 265 A N 4.668 127.284 122.820 -0.340 0.000 2.274 265 A HA 0.769 5.091 4.320 0.003 0.000 0.309 265 A C -0.882 176.437 177.584 -0.442 0.000 1.226 265 A CA -0.258 51.623 52.037 -0.260 0.000 0.853 265 A CB 0.140 19.070 19.000 -0.116 0.000 1.146 265 A HN 0.622 nan 8.150 nan 0.000 0.518 266 F N 0.259 120.281 119.950 0.120 0.000 2.635 266 F HA 0.432 4.961 4.527 0.003 0.000 0.362 266 F C 0.691 176.563 175.800 0.120 0.000 1.182 266 F CA -0.563 57.510 58.000 0.123 0.000 1.119 266 F CB 0.398 39.461 39.000 0.105 0.000 1.713 266 F HN 0.448 nan 8.300 nan 0.000 0.512 267 D N -0.312 120.295 120.400 0.345 0.000 2.445 267 D HA 0.169 4.811 4.640 0.003 0.000 0.260 267 D C -0.208 176.177 176.300 0.142 0.000 1.243 267 D CA -0.068 54.045 54.000 0.188 0.000 1.032 267 D CB 0.246 41.125 40.800 0.132 0.000 1.090 267 D HN 0.344 nan 8.370 nan 0.000 0.544 268 K N 0.644 121.094 120.400 0.084 0.000 3.003 268 K HA -0.269 4.052 4.320 0.003 0.000 0.257 268 K C -0.414 176.227 176.600 0.068 0.000 0.958 268 K CA 0.517 56.840 56.287 0.061 0.000 0.707 268 K CB -1.293 31.234 32.500 0.046 0.000 1.279 268 K HN 0.394 nan 8.250 nan 0.000 0.479 269 N N -3.427 115.320 118.700 0.078 0.000 2.828 269 N HA -0.204 4.538 4.740 0.003 0.000 0.248 269 N C 0.045 175.618 175.510 0.104 0.000 1.044 269 N CA 1.480 54.575 53.050 0.075 0.000 0.851 269 N CB -1.378 37.140 38.487 0.051 0.000 1.136 269 N HN 0.645 nan 8.380 nan 0.000 0.572 270 A N 0.686 123.597 122.820 0.151 0.000 2.454 270 A HA 0.450 4.772 4.320 0.003 0.000 0.260 270 A C 0.600 178.371 177.584 0.311 0.000 1.106 270 A CA 0.227 52.387 52.037 0.204 0.000 0.780 270 A CB 0.540 19.666 19.000 0.211 0.000 1.044 270 A HN 0.275 nan 8.150 nan 0.000 0.498 271 K N 2.814 123.373 120.400 0.265 0.000 2.501 271 K HA 0.569 4.891 4.320 0.003 0.000 0.252 271 K C -1.784 174.991 176.600 0.292 0.000 0.934 271 K CA -0.657 55.798 56.287 0.281 0.000 0.797 271 K CB 1.198 33.790 32.500 0.154 0.000 1.270 271 K HN 0.525 nan 8.250 nan 0.000 0.431 272 I N 2.878 123.695 120.570 0.411 0.000 2.418 272 I HA 0.241 4.413 4.170 0.003 0.000 0.287 272 I C -0.496 175.822 176.117 0.335 0.000 1.008 272 I CA -0.584 60.904 61.300 0.313 0.000 1.104 272 I CB 1.665 39.859 38.000 0.322 0.000 1.264 272 I HN 0.545 nan 8.210 nan 0.000 0.438 273 S N 5.294 121.115 115.700 0.202 0.000 2.462 273 S HA 0.662 5.133 4.470 0.003 0.000 0.294 273 S C -0.099 174.623 174.600 0.203 0.000 1.144 273 S CA -0.565 57.765 58.200 0.218 0.000 1.088 273 S CB 2.027 65.309 63.200 0.137 0.000 1.009 273 S HN 0.319 nan 8.310 nan 0.000 0.484 274 V N 5.084 125.192 119.914 0.324 0.000 2.487 274 V HA 0.381 4.502 4.120 0.003 0.000 0.298 274 V C -2.467 173.817 176.094 0.317 0.000 1.028 274 V CA -2.382 60.102 62.300 0.306 0.000 0.860 274 V CB 1.563 33.684 31.823 0.497 0.000 0.991 274 V HN 0.604 nan 8.190 nan 0.000 0.427 275 P HA 0.061 nan 4.420 nan 0.000 0.265 275 P C 0.634 178.098 177.300 0.274 0.000 1.193 275 P CA 0.214 63.427 63.100 0.188 0.000 0.765 275 P CB 0.792 32.563 31.700 0.119 0.000 0.823 276 A N 3.422 126.423 122.820 0.301 0.000 2.024 276 A HA -0.184 4.138 4.320 0.003 0.000 0.220 276 A C 2.093 179.852 177.584 0.291 0.000 1.164 276 A CA 2.065 54.356 52.037 0.424 0.000 0.643 276 A CB -1.471 17.728 19.000 0.331 0.000 0.806 276 A HN 0.596 nan 8.150 nan 0.000 0.451 277 S N -0.350 115.440 115.700 0.151 0.000 2.442 277 S HA -0.127 4.345 4.470 0.003 0.000 0.236 277 S C 1.422 176.017 174.600 -0.009 0.000 1.007 277 S CA 1.133 59.370 58.200 0.061 0.000 0.965 277 S CB -0.302 62.922 63.200 0.040 0.000 0.773 277 S HN 0.561 nan 8.310 nan 0.000 0.504 278 E N 0.460 120.623 120.200 -0.061 0.000 2.409 278 E HA 0.022 4.374 4.350 0.003 0.000 0.198 278 E C 0.092 176.394 176.600 -0.498 0.000 1.024 278 E CA 0.579 56.814 56.400 -0.275 0.000 0.861 278 E CB -0.200 29.285 29.700 -0.358 0.000 0.788 278 E HN 0.729 nan 8.360 nan 0.000 0.521 279 F N 0.488 120.427 119.950 -0.018 0.000 2.668 279 F HA 0.089 4.618 4.527 0.002 0.000 0.297 279 F C 0.761 176.448 175.800 -0.188 0.000 1.124 279 F CA -0.027 57.897 58.000 -0.128 0.000 1.353 279 F CB 0.339 39.130 39.000 -0.348 0.000 0.992 279 F HN -0.236 nan 8.300 nan 0.000 0.524 280 T N -1.759 112.771 114.554 -0.039 0.000 2.896 280 T HA 0.905 5.257 4.350 0.003 0.000 0.297 280 T C -0.799 173.885 174.700 -0.027 0.000 1.108 280 T CA -0.925 61.160 62.100 -0.026 0.000 1.004 280 T CB 2.281 71.138 68.868 -0.019 0.000 1.159 280 T HN 0.082 nan 8.240 nan 0.000 0.499 281 A N 1.779 124.591 122.820 -0.014 0.000 2.589 281 A HA 0.845 5.166 4.320 0.003 0.000 0.296 281 A C -3.274 174.285 177.584 -0.041 0.000 1.062 281 A CA -1.688 50.335 52.037 -0.023 0.000 0.686 281 A CB 0.981 19.969 19.000 -0.020 0.000 1.282 281 A HN 0.653 nan 8.150 nan 0.000 0.404 282 P HA 0.421 nan 4.420 nan 0.000 0.270 282 P C -0.903 176.213 177.300 -0.306 0.000 1.227 282 P CA 0.099 63.055 63.100 -0.239 0.000 0.788 282 P CB 0.405 31.896 31.700 -0.348 0.000 0.926 283 L N 1.532 122.505 121.223 -0.416 0.000 2.401 283 L HA 0.493 4.835 4.340 0.003 0.000 0.266 283 L C -0.906 175.702 176.870 -0.438 0.000 0.991 283 L CA -0.727 53.954 54.840 -0.266 0.000 0.818 283 L CB 1.517 43.568 42.059 -0.014 0.000 1.321 283 L HN 0.383 nan 8.230 nan 0.000 0.413 284 Y N -0.519 119.801 120.300 0.033 0.000 2.524 284 Y HA 0.492 5.043 4.550 0.002 0.000 0.344 284 Y C 0.664 176.570 175.900 0.009 0.000 1.012 284 Y CA -0.905 57.222 58.100 0.045 0.000 1.068 284 Y CB 2.111 40.583 38.460 0.019 0.000 1.249 284 Y HN 0.555 nan 8.280 nan 0.000 0.468 285 T N -2.685 111.987 114.554 0.197 0.000 2.828 285 T HA 0.121 4.473 4.350 0.003 0.000 0.290 285 T C 0.987 175.740 174.700 0.088 0.000 1.019 285 T CA -0.427 61.736 62.100 0.106 0.000 1.031 285 T CB 1.251 70.196 68.868 0.127 0.000 1.001 285 T HN 0.817 nan 8.240 nan 0.000 0.531 286 E N 0.669 120.897 120.200 0.047 0.000 2.209 286 E HA -0.179 4.173 4.350 0.003 0.000 0.196 286 E C 1.169 177.787 176.600 0.030 0.000 0.993 286 E CA 1.521 57.939 56.400 0.030 0.000 0.819 286 E CB -0.322 29.389 29.700 0.017 0.000 0.745 286 E HN 0.822 nan 8.360 nan 0.000 0.477 287 D N -1.083 119.343 120.400 0.043 0.000 2.434 287 D HA 0.120 4.762 4.640 0.003 0.000 0.232 287 D C 1.018 177.342 176.300 0.041 0.000 1.166 287 D CA 0.407 54.428 54.000 0.035 0.000 0.830 287 D CB -0.256 40.565 40.800 0.035 0.000 0.960 287 D HN 0.278 nan 8.370 nan 0.000 0.497 288 G N -0.027 108.801 108.800 0.047 0.000 2.162 288 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 288 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 288 G C 0.116 175.080 174.900 0.107 0.000 0.976 288 G CA 0.007 45.132 45.100 0.041 0.000 0.655 288 G HN 0.419 nan 8.290 nan 0.000 0.533 289 Q N -0.377 119.514 119.800 0.152 0.000 2.221 289 Q HA 0.610 4.951 4.340 0.003 0.000 0.242 289 Q C 0.494 176.657 176.000 0.272 0.000 0.940 289 Q CA -0.693 55.216 55.803 0.176 0.000 0.896 289 Q CB 1.838 30.652 28.738 0.126 0.000 1.226 289 Q HN 0.238 nan 8.270 nan 0.000 0.463 290 V N 2.081 122.127 119.914 0.219 0.000 2.488 290 V HA 0.098 4.219 4.120 0.003 0.000 0.277 290 V C -0.034 176.113 176.094 0.088 0.000 1.046 290 V CA -0.459 61.908 62.300 0.112 0.000 0.986 290 V CB -0.023 31.834 31.823 0.056 0.000 0.989 290 V HN 0.611 nan 8.190 nan 0.000 0.475 291 Y N 2.914 123.150 120.300 -0.106 0.000 2.457 291 Y HA -0.016 4.536 4.550 0.004 0.000 0.341 291 Y C 1.608 177.476 175.900 -0.052 0.000 1.240 291 Y CA 0.140 58.206 58.100 -0.056 0.000 1.437 291 Y CB 0.955 39.384 38.460 -0.052 0.000 1.328 291 Y HN 0.831 nan 8.280 nan 0.000 0.588 292 D N 1.004 121.024 120.400 -0.633 0.000 2.123 292 D HA -0.171 4.471 4.640 0.003 0.000 0.196 292 D C 0.001 176.123 176.300 -0.296 0.000 0.992 292 D CA 1.582 55.318 54.000 -0.441 0.000 0.833 292 D CB 0.277 40.769 40.800 -0.513 0.000 0.954 292 D HN 0.474 nan 8.370 nan 0.000 0.455 293 Q N -0.489 119.117 119.800 -0.322 0.000 2.204 293 Q HA 0.358 4.699 4.340 0.003 0.000 0.254 293 Q C -0.488 175.603 176.000 0.152 0.000 0.981 293 Q CA -0.572 55.232 55.803 0.001 0.000 0.897 293 Q CB 1.821 30.616 28.738 0.094 0.000 1.273 293 Q HN 0.154 nan 8.270 nan 0.000 0.464 294 c N 0.845 119.507 118.600 0.103 0.000 2.401 294 c HA 0.405 4.977 4.570 0.003 0.000 0.356 294 c C 0.010 174.187 174.090 0.144 0.000 1.192 294 c CA -0.552 55.830 56.329 0.088 0.000 2.028 294 c CB 1.481 44.008 42.510 0.029 0.000 2.344 294 c HN 0.767 nan 8.230 nan 0.000 0.525 295 Q N 1.306 121.189 119.800 0.139 0.000 2.243 295 Q HA 0.605 4.947 4.340 0.003 0.000 0.252 295 Q C -0.887 175.205 176.000 0.153 0.000 0.909 295 Q CA -0.611 55.331 55.803 0.232 0.000 0.922 295 Q CB 0.935 29.761 28.738 0.147 0.000 1.215 295 Q HN 0.578 nan 8.270 nan 0.000 0.427 296 L N 4.030 125.380 121.223 0.211 0.000 2.361 296 L HA 0.160 4.502 4.340 0.003 0.000 0.278 296 L C -0.539 176.419 176.870 0.147 0.000 1.113 296 L CA 0.141 55.053 54.840 0.120 0.000 0.849 296 L CB 0.476 42.621 42.059 0.142 0.000 1.155 296 L HN 0.808 nan 8.230 nan 0.000 0.452 297 L N 6.808 128.096 121.223 0.108 0.000 2.998 297 L HA 0.252 4.594 4.340 0.003 0.000 0.234 297 L C -0.714 176.288 176.870 0.219 0.000 1.350 297 L CA -0.015 54.884 54.840 0.097 0.000 1.202 297 L CB -0.875 41.190 42.059 0.009 0.000 1.583 297 L HN 0.528 nan 8.230 nan 0.000 0.456 298 F N -0.282 119.696 119.950 0.047 0.000 2.574 298 F HA 0.736 5.264 4.527 0.003 0.000 0.313 298 F C 0.112 175.880 175.800 -0.053 0.000 1.130 298 F CA -0.560 57.460 58.000 0.032 0.000 0.936 298 F CB 1.678 40.763 39.000 0.141 0.000 1.219 298 F HN -0.041 nan 8.300 nan 0.000 0.445 299 G N 1.924 110.193 108.800 -0.885 0.000 3.176 299 G HA2 0.596 4.558 3.960 0.003 0.000 0.272 299 G HA3 0.596 4.558 3.960 0.003 0.000 0.272 299 G C -1.602 173.185 174.900 -0.189 0.000 1.349 299 G CA -0.883 44.028 45.100 -0.315 0.000 0.953 299 G HN 0.561 nan 8.290 nan 0.000 0.559 300 T N 0.266 114.949 114.554 0.216 0.000 2.792 300 T HA 0.651 5.003 4.350 0.003 0.000 0.280 300 T C -0.637 174.188 174.700 0.209 0.000 0.990 300 T CA -0.344 61.871 62.100 0.192 0.000 0.960 300 T CB 1.211 70.193 68.868 0.191 0.000 0.939 300 T HN 0.943 nan 8.240 nan 0.000 0.439 301 S N 2.146 117.936 115.700 0.150 0.000 2.586 301 S HA 0.200 4.672 4.470 0.003 0.000 0.296 301 S C -0.074 174.554 174.600 0.047 0.000 1.120 301 S CA -0.684 57.568 58.200 0.087 0.000 0.927 301 S CB 1.100 64.317 63.200 0.029 0.000 1.114 301 S HN 0.536 nan 8.310 nan 0.000 0.453 302 D N 2.490 122.854 120.400 -0.061 0.000 2.357 302 D HA -0.076 4.565 4.640 0.003 0.000 0.216 302 D C 0.794 176.981 176.300 -0.188 0.000 0.973 302 D CA 1.428 55.335 54.000 -0.155 0.000 0.912 302 D CB -0.133 40.500 40.800 -0.278 0.000 0.900 302 D HN 0.734 nan 8.370 nan 0.000 0.501 303 Y N 0.586 120.895 120.300 0.015 0.000 2.578 303 Y HA -0.002 4.549 4.550 0.003 0.000 0.297 303 Y C 0.471 176.395 175.900 0.041 0.000 1.176 303 Y CA -0.279 57.833 58.100 0.019 0.000 1.315 303 Y CB -0.273 38.183 38.460 -0.008 0.000 1.031 303 Y HN -0.154 nan 8.280 nan 0.000 0.524 304 N N 1.770 120.561 118.700 0.152 0.000 2.664 304 N HA -0.225 4.517 4.740 0.003 0.000 0.296 304 N C -0.951 174.642 175.510 0.138 0.000 1.153 304 N CA 1.014 54.142 53.050 0.129 0.000 0.765 304 N CB -0.978 37.561 38.487 0.087 0.000 0.962 304 N HN 0.403 nan 8.380 nan 0.000 0.564 305 I N 1.687 122.355 120.570 0.164 0.000 2.474 305 I HA 0.323 4.495 4.170 0.003 0.000 0.294 305 I C 0.360 176.544 176.117 0.111 0.000 1.005 305 I CA -0.729 60.660 61.300 0.148 0.000 1.113 305 I CB 1.705 39.823 38.000 0.196 0.000 1.289 305 I HN 0.023 nan 8.210 nan 0.000 0.436 306 L N 5.830 127.070 121.223 0.029 0.000 2.283 306 L HA 0.487 4.829 4.340 0.003 0.000 0.281 306 L C 0.719 177.652 176.870 0.104 0.000 1.033 306 L CA -0.314 54.493 54.840 -0.055 0.000 0.848 306 L CB 1.016 42.763 42.059 -0.520 0.000 1.226 306 L HN 0.733 nan 8.230 nan 0.000 0.429 307 G N 1.060 109.951 108.800 0.152 0.000 2.509 307 G HA2 0.084 4.046 3.960 0.003 0.000 0.269 307 G HA3 0.084 4.046 3.960 0.003 0.000 0.269 307 G C 0.448 175.437 174.900 0.148 0.000 1.416 307 G CA -0.243 44.947 45.100 0.151 0.000 1.052 307 G HN 0.552 nan 8.290 nan 0.000 0.542 308 D N 0.652 121.117 120.400 0.108 0.000 2.149 308 D HA -0.182 4.460 4.640 0.003 0.000 0.194 308 D C 2.220 178.537 176.300 0.027 0.000 1.001 308 D CA 1.635 55.684 54.000 0.081 0.000 0.849 308 D CB -0.134 40.762 40.800 0.160 0.000 0.939 308 D HN 0.508 nan 8.370 nan 0.000 0.449 309 N N 0.217 118.916 118.700 -0.001 0.000 2.573 309 N HA -0.150 4.592 4.740 0.003 0.000 0.187 309 N C 1.501 176.936 175.510 -0.125 0.000 1.107 309 N CA 0.366 53.345 53.050 -0.119 0.000 0.918 309 N CB -0.574 37.763 38.487 -0.250 0.000 0.966 309 N HN 0.304 nan 8.380 nan 0.000 0.448 310 F N 1.085 120.964 119.950 -0.119 0.000 2.315 310 F HA 0.331 4.859 4.527 0.003 0.000 0.284 310 F C 1.928 177.675 175.800 -0.088 0.000 1.049 310 F CA 0.047 57.979 58.000 -0.114 0.000 1.323 310 F CB -0.270 38.620 39.000 -0.183 0.000 1.113 310 F HN -0.104 nan 8.300 nan 0.000 0.544 311 L N 0.681 121.843 121.223 -0.102 0.000 2.187 311 L HA -0.180 4.162 4.340 0.003 0.000 0.213 311 L C 2.431 179.145 176.870 -0.260 0.000 1.100 311 L CA 1.163 55.891 54.840 -0.186 0.000 0.765 311 L CB -0.746 41.318 42.059 0.008 0.000 0.904 311 L HN 0.139 nan 8.230 nan 0.000 0.437 312 R N -0.549 119.827 120.500 -0.206 0.000 2.152 312 R HA -0.071 4.271 4.340 0.003 0.000 0.232 312 R C 2.086 178.340 176.300 -0.076 0.000 1.117 312 R CA 1.145 57.161 56.100 -0.141 0.000 0.981 312 R CB -0.181 30.073 30.300 -0.077 0.000 0.870 312 R HN 0.243 nan 8.270 nan 0.000 0.451 313 S N -0.266 115.313 115.700 -0.202 0.000 2.603 313 S HA 0.194 4.666 4.470 0.003 0.000 0.220 313 S C 0.216 174.675 174.600 -0.236 0.000 0.967 313 S CA 0.110 58.200 58.200 -0.183 0.000 0.920 313 S CB 0.584 63.669 63.200 -0.190 0.000 0.773 313 S HN 0.339 nan 8.310 nan 0.000 0.529 314 A N 0.563 123.226 122.820 -0.262 0.000 2.515 314 A HA 0.724 5.045 4.320 0.003 0.000 0.296 314 A C -1.670 175.874 177.584 -0.067 0.000 1.094 314 A CA -0.610 51.322 52.037 -0.175 0.000 0.718 314 A CB 0.927 19.772 19.000 -0.260 0.000 1.307 314 A HN 0.289 nan 8.150 nan 0.000 0.408 315 Y N 1.082 121.330 120.300 -0.088 0.000 2.328 315 Y HA 0.690 5.242 4.550 0.003 0.000 0.337 315 Y C -0.664 175.160 175.900 -0.127 0.000 1.008 315 Y CA -0.396 57.697 58.100 -0.012 0.000 1.129 315 Y CB 0.880 39.388 38.460 0.080 0.000 1.185 315 Y HN 0.521 nan 8.280 nan 0.000 0.476 316 I N 6.373 126.652 120.570 -0.485 0.000 2.509 316 I HA 0.440 4.612 4.170 0.003 0.000 0.293 316 I C -1.181 174.692 176.117 -0.408 0.000 1.020 316 I CA -1.176 59.871 61.300 -0.421 0.000 1.088 316 I CB 1.983 39.703 38.000 -0.468 0.000 1.267 316 I HN 0.239 nan 8.210 nan 0.000 0.430 317 V N 6.057 125.755 119.914 -0.359 0.000 2.350 317 V HA 0.310 4.431 4.120 0.003 0.000 0.285 317 V C -0.977 174.902 176.094 -0.358 0.000 1.014 317 V CA -0.633 61.528 62.300 -0.231 0.000 0.831 317 V CB 0.786 32.552 31.823 -0.096 0.000 1.000 317 V HN 0.407 nan 8.190 nan 0.000 0.433 318 Y N 2.478 122.539 120.300 -0.398 0.000 2.383 318 Y HA 0.431 4.983 4.550 0.003 0.000 0.344 318 Y C 0.461 176.057 175.900 -0.508 0.000 0.986 318 Y CA -0.583 57.206 58.100 -0.519 0.000 1.175 318 Y CB 0.884 38.825 38.460 -0.865 0.000 1.152 318 Y HN 0.544 nan 8.280 nan 0.000 0.511 319 D N 4.001 124.293 120.400 -0.180 0.000 2.477 319 D HA 0.183 4.825 4.640 0.003 0.000 0.239 319 D C 0.170 176.427 176.300 -0.073 0.000 1.102 319 D CA -0.249 53.679 54.000 -0.121 0.000 0.901 319 D CB 0.914 41.675 40.800 -0.065 0.000 1.026 319 D HN 0.409 nan 8.370 nan 0.000 0.515 320 L N 2.574 123.728 121.223 -0.116 0.000 2.217 320 L HA -0.025 4.317 4.340 0.003 0.000 0.211 320 L C 1.789 178.734 176.870 0.125 0.000 1.107 320 L CA 1.097 55.901 54.840 -0.059 0.000 0.783 320 L CB -0.214 41.721 42.059 -0.207 0.000 0.919 320 L HN 0.340 nan 8.230 nan 0.000 0.442 321 D N -0.168 120.275 120.400 0.072 0.000 2.084 321 D HA -0.144 4.498 4.640 0.003 0.000 0.196 321 D C 1.387 177.736 176.300 0.080 0.000 0.985 321 D CA 1.304 55.355 54.000 0.085 0.000 0.826 321 D CB -0.024 40.811 40.800 0.059 0.000 0.978 321 D HN 0.286 nan 8.370 nan 0.000 0.456 322 D N 0.376 120.809 120.400 0.056 0.000 2.349 322 D HA -0.020 4.622 4.640 0.003 0.000 0.215 322 D C -0.118 176.217 176.300 0.057 0.000 1.016 322 D CA 0.095 54.122 54.000 0.045 0.000 0.870 322 D CB -0.054 40.760 40.800 0.024 0.000 0.917 322 D HN 0.066 nan 8.370 nan 0.000 0.524 323 N N 1.624 120.381 118.700 0.096 0.000 2.746 323 N HA -0.174 4.568 4.740 0.003 0.000 0.250 323 N C -0.749 174.804 175.510 0.072 0.000 1.055 323 N CA 0.757 53.888 53.050 0.136 0.000 0.699 323 N CB -1.270 37.285 38.487 0.113 0.000 0.919 323 N HN 0.476 nan 8.380 nan 0.000 0.548 324 E N -0.076 120.138 120.200 0.025 0.000 2.356 324 E HA 0.578 4.929 4.350 0.003 0.000 0.275 324 E C -0.274 176.274 176.600 -0.088 0.000 0.904 324 E CA -0.669 55.717 56.400 -0.024 0.000 0.757 324 E CB 2.119 31.800 29.700 -0.031 0.000 1.232 324 E HN 0.100 nan 8.360 nan 0.000 0.442 325 I N 1.850 122.336 120.570 -0.140 0.000 2.410 325 I HA 0.226 4.398 4.170 0.003 0.000 0.286 325 I C -0.563 175.393 176.117 -0.269 0.000 1.009 325 I CA -0.420 60.713 61.300 -0.279 0.000 1.111 325 I CB 1.812 39.606 38.000 -0.342 0.000 1.262 325 I HN 0.334 nan 8.210 nan 0.000 0.443 326 S N 7.023 122.559 115.700 -0.273 0.000 2.508 326 S HA 0.679 5.151 4.470 0.003 0.000 0.284 326 S C -0.293 174.145 174.600 -0.271 0.000 1.192 326 S CA -0.545 57.520 58.200 -0.225 0.000 1.070 326 S CB 1.241 64.339 63.200 -0.169 0.000 1.004 326 S HN 0.345 nan 8.310 nan 0.000 0.493 327 L N 1.755 122.833 121.223 -0.241 0.000 2.323 327 L HA 0.955 5.297 4.340 0.003 0.000 0.265 327 L C -0.296 176.454 176.870 -0.201 0.000 1.012 327 L CA -0.831 53.874 54.840 -0.226 0.000 0.820 327 L CB 1.923 43.842 42.059 -0.234 0.000 1.334 327 L HN 0.759 nan 8.230 nan 0.000 0.427 328 A N 1.217 123.934 122.820 -0.172 0.000 2.582 328 A HA 0.481 4.802 4.320 0.003 0.000 0.297 328 A C -1.369 176.187 177.584 -0.046 0.000 1.059 328 A CA -0.552 51.381 52.037 -0.172 0.000 0.705 328 A CB 1.633 20.307 19.000 -0.542 0.000 1.279 328 A HN 0.549 nan 8.150 nan 0.000 0.404 329 Q N 1.000 120.805 119.800 0.007 0.000 2.247 329 Q HA 0.323 4.665 4.340 0.003 0.000 0.288 329 Q C -0.002 176.015 176.000 0.027 0.000 1.079 329 Q CA 0.584 56.394 55.803 0.012 0.000 0.932 329 Q CB 0.636 29.390 28.738 0.027 0.000 1.133 329 Q HN 1.220 nan 8.270 nan 0.000 0.377 330 V N 4.818 124.706 119.914 -0.043 0.000 2.963 330 V HA 0.130 4.251 4.120 0.003 0.000 0.306 330 V C -0.305 175.661 176.094 -0.214 0.000 1.077 330 V CA 0.256 62.517 62.300 -0.066 0.000 1.124 330 V CB 0.918 32.619 31.823 -0.204 0.000 0.987 330 V HN 0.871 nan 8.190 nan 0.000 0.487 331 K N 5.229 125.544 120.400 -0.142 0.000 2.604 331 K HA 0.351 4.672 4.320 0.003 0.000 0.247 331 K C -1.739 174.832 176.600 -0.049 0.000 0.956 331 K CA -0.640 55.557 56.287 -0.151 0.000 0.896 331 K CB 0.808 33.258 32.500 -0.083 0.000 1.131 331 K HN 0.654 nan 8.250 nan 0.000 0.440 332 Y N 2.310 122.710 120.300 0.166 0.000 2.587 332 Y HA 0.217 4.769 4.550 0.003 0.000 0.344 332 Y C 0.821 176.797 175.900 0.126 0.000 1.061 332 Y CA 0.158 58.387 58.100 0.216 0.000 1.370 332 Y CB 1.036 39.579 38.460 0.137 0.000 1.163 332 Y HN 0.506 nan 8.280 nan 0.000 0.527 333 T N 0.186 114.890 114.554 0.250 0.000 2.830 333 T HA 0.284 4.636 4.350 0.003 0.000 0.322 333 T C 0.654 175.381 174.700 0.045 0.000 1.501 333 T CA -0.164 61.994 62.100 0.096 0.000 1.036 333 T CB 0.938 69.809 68.868 0.004 0.000 1.379 333 T HN 0.568 nan 8.240 nan 0.000 0.493 334 T N 0.503 115.072 114.554 0.025 0.000 3.065 334 T HA 0.502 4.853 4.350 0.003 0.000 0.252 334 T C 1.104 175.782 174.700 -0.038 0.000 1.099 334 T CA 0.379 62.483 62.100 0.006 0.000 1.063 334 T CB -0.168 68.712 68.868 0.021 0.000 0.948 334 T HN 0.912 nan 8.240 nan 0.000 0.506 335 A N 1.302 124.090 122.820 -0.054 0.000 2.531 335 A HA 0.532 4.854 4.320 0.003 0.000 0.236 335 A C 0.395 177.910 177.584 -0.115 0.000 1.062 335 A CA -0.223 51.767 52.037 -0.077 0.000 0.760 335 A CB 0.059 19.007 19.000 -0.087 0.000 0.995 335 A HN 0.371 nan 8.150 nan 0.000 0.501 336 S N 0.840 116.479 115.700 -0.102 0.000 2.571 336 S HA 0.566 5.038 4.470 0.003 0.000 0.284 336 S C -0.699 173.840 174.600 -0.102 0.000 1.128 336 S CA -0.723 57.410 58.200 -0.112 0.000 0.970 336 S CB 0.700 63.856 63.200 -0.074 0.000 1.039 336 S HN 0.827 nan 8.310 nan 0.000 0.485 337 N N 4.774 123.400 118.700 -0.123 0.000 2.732 337 N HA 0.297 5.039 4.740 0.003 0.000 0.235 337 N C -1.179 174.278 175.510 -0.088 0.000 1.466 337 N CA -0.209 52.779 53.050 -0.102 0.000 0.751 337 N CB 0.398 38.809 38.487 -0.128 0.000 1.317 337 N HN 0.548 nan 8.380 nan 0.000 0.525 338 I N 2.046 122.587 120.570 -0.048 0.000 2.452 338 I HA 0.275 4.446 4.170 0.003 0.000 0.287 338 I C 0.712 176.832 176.117 0.004 0.000 1.079 338 I CA -0.087 61.206 61.300 -0.010 0.000 1.387 338 I CB 1.000 39.010 38.000 0.016 0.000 1.404 338 I HN 0.302 nan 8.210 nan 0.000 0.522 339 A N 5.468 128.299 122.820 0.019 0.000 2.322 339 A HA 0.888 5.210 4.320 0.003 0.000 0.327 339 A C -0.256 177.356 177.584 0.047 0.000 1.134 339 A CA -0.644 51.408 52.037 0.025 0.000 0.831 339 A CB 1.294 20.307 19.000 0.022 0.000 1.288 339 A HN 0.763 nan 8.150 nan 0.000 0.472 340 A N 0.384 123.231 122.820 0.044 0.000 2.310 340 A HA 0.598 4.920 4.320 0.003 0.000 0.299 340 A C -0.654 176.962 177.584 0.054 0.000 1.147 340 A CA -0.365 51.705 52.037 0.054 0.000 0.818 340 A CB 0.113 19.140 19.000 0.046 0.000 1.096 340 A HN 0.685 nan 8.150 nan 0.000 0.495 341 L N 2.778 124.040 121.223 0.065 0.000 2.290 341 L HA 0.510 4.852 4.340 0.003 0.000 0.284 341 L C 0.935 177.834 176.870 0.049 0.000 1.078 341 L CA 0.686 55.559 54.840 0.056 0.000 0.815 341 L CB 0.777 42.873 42.059 0.062 0.000 1.162 341 L HN 0.964 nan 8.230 nan 0.000 0.435 342 T N 0.000 114.577 114.554 0.038 0.000 3.816 342 T HA 0.000 4.352 4.350 0.003 0.000 0.228 342 T CA 0.000 62.121 62.100 0.034 0.000 1.349 342 T CB 0.000 68.886 68.868 0.030 0.000 0.612 342 T HN 0.000 nan 8.240 nan 0.000 0.658