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 3e47_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.948 174.900 0.080 0.000 0.946 4 G CA 0.000 45.125 45.100 0.042 0.000 0.502 5 S N -0.580 115.176 115.700 0.092 0.000 2.425 5 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 5 S C 2.156 176.811 174.600 0.090 0.000 1.024 5 S CA 0.743 59.043 58.200 0.168 0.000 0.951 5 S CB -0.159 63.117 63.200 0.127 0.000 0.796 5 S HN 0.543 nan 8.310 nan 0.000 0.498 6 R N 1.759 122.268 120.500 0.016 0.000 2.198 6 R HA -0.231 4.109 4.340 -0.000 0.000 0.258 6 R C 2.350 178.596 176.300 -0.090 0.000 1.173 6 R CA 1.491 57.577 56.100 -0.023 0.000 0.991 6 R CB -0.304 29.978 30.300 -0.030 0.000 0.879 6 R HN 0.345 nan 8.270 nan 0.000 0.460 7 R N -0.393 119.981 120.500 -0.210 0.000 2.094 7 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 7 R C 1.517 177.541 176.300 -0.460 0.000 1.137 7 R CA 2.275 58.109 56.100 -0.443 0.000 0.943 7 R CB -0.365 29.450 30.300 -0.808 0.000 0.850 7 R HN 0.354 nan 8.270 nan 0.000 0.433 8 Y N 0.034 120.328 120.300 -0.010 0.000 2.502 8 Y HA 0.110 4.660 4.550 -0.000 0.000 0.295 8 Y C 0.128 176.020 175.900 -0.013 0.000 1.193 8 Y CA -0.491 57.602 58.100 -0.012 0.000 1.295 8 Y CB -0.173 38.281 38.460 -0.011 0.000 1.059 8 Y HN 0.022 nan 8.280 nan 0.000 0.514 9 D N 0.127 120.567 120.400 0.066 0.000 2.339 9 D HA 0.049 4.689 4.640 -0.000 0.000 0.256 9 D C 0.753 177.063 176.300 0.016 0.000 1.214 9 D CA 0.193 54.219 54.000 0.042 0.000 0.877 9 D CB 1.206 42.020 40.800 0.022 0.000 1.111 9 D HN 0.098 nan 8.370 nan 0.000 0.478 10 S N 3.401 119.113 115.700 0.019 0.000 2.522 10 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 10 S C 0.442 175.039 174.600 -0.006 0.000 0.986 10 S CA -0.143 58.059 58.200 0.003 0.000 0.929 10 S CB -0.210 62.998 63.200 0.013 0.000 0.769 10 S HN 0.669 nan 8.310 nan 0.000 0.529 11 R N 1.245 121.745 120.500 0.001 0.000 3.079 11 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 11 R C 0.881 177.186 176.300 0.007 0.000 0.900 11 R CA 0.705 56.806 56.100 0.002 0.000 0.641 11 R CB -2.700 27.602 30.300 0.004 0.000 1.307 11 R HN 0.644 nan 8.270 nan 0.000 0.477 12 T N -3.561 110.996 114.554 0.004 0.000 3.025 12 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 12 T C 1.119 175.815 174.700 -0.007 0.000 1.126 12 T CA 1.271 63.377 62.100 0.010 0.000 1.105 12 T CB -0.118 68.754 68.868 0.005 0.000 0.884 12 T HN 0.624 nan 8.240 nan 0.000 0.522 13 T N -2.278 112.258 114.554 -0.032 0.000 2.942 13 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 13 T C -0.361 174.263 174.700 -0.127 0.000 1.044 13 T CA -0.752 61.295 62.100 -0.089 0.000 1.023 13 T CB 2.121 70.925 68.868 -0.107 0.000 1.123 13 T HN 0.270 nan 8.240 nan 0.000 0.512 14 Y N -1.213 118.986 120.300 -0.168 0.000 2.917 14 Y HA 0.109 4.659 4.550 0.000 0.000 0.464 14 Y C -1.063 174.749 175.900 -0.148 0.000 1.230 14 Y CA -0.428 57.605 58.100 -0.112 0.000 2.391 14 Y CB -1.061 37.364 38.460 -0.059 0.000 1.369 14 Y HN 0.846 nan 8.280 nan 0.000 0.632 15 F N 0.232 120.188 119.950 0.011 0.000 2.641 15 F HA 0.555 5.082 4.527 -0.000 0.000 0.308 15 F C -0.198 175.512 175.800 -0.151 0.000 1.105 15 F CA -0.713 57.230 58.000 -0.095 0.000 0.964 15 F CB 1.908 40.869 39.000 -0.065 0.000 1.294 15 F HN 0.290 nan 8.300 nan 0.000 0.442 16 S N 1.630 117.216 115.700 -0.190 0.000 2.617 16 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 16 S C -2.220 172.338 174.600 -0.069 0.000 1.292 16 S CA -1.116 56.865 58.200 -0.365 0.000 1.010 16 S CB 1.562 64.317 63.200 -0.741 0.000 0.944 16 S HN 0.388 nan 8.310 nan 0.000 0.536 17 P HA -0.084 nan 4.420 nan 0.000 0.220 17 P C 0.476 177.746 177.300 -0.051 0.000 1.144 17 P CA 1.152 64.252 63.100 0.001 0.000 0.800 17 P CB -0.031 31.689 31.700 0.034 0.000 0.772 18 E N -2.027 118.129 120.200 -0.073 0.000 2.489 18 E HA 0.193 4.543 4.350 -0.000 0.000 0.193 18 E C 1.666 178.187 176.600 -0.131 0.000 1.057 18 E CA 0.708 57.057 56.400 -0.086 0.000 0.866 18 E CB -0.703 28.957 29.700 -0.067 0.000 0.916 18 E HN 0.155 nan 8.360 nan 0.000 0.500 19 G N 0.507 109.205 108.800 -0.171 0.000 2.304 19 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.252 19 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.252 19 G C 0.804 175.653 174.900 -0.085 0.000 1.014 19 G CA 0.147 45.070 45.100 -0.296 0.000 0.619 19 G HN 0.618 nan 8.290 nan 0.000 0.525 20 A N -0.133 122.691 122.820 0.007 0.000 2.422 20 A HA 0.565 4.885 4.320 -0.000 0.000 0.278 20 A C 1.592 179.184 177.584 0.013 0.000 1.181 20 A CA 1.065 53.110 52.037 0.013 0.000 0.866 20 A CB -0.089 18.921 19.000 0.018 0.000 1.113 20 A HN 1.208 nan 8.150 nan 0.000 0.523 21 V N -1.354 118.524 119.914 -0.060 0.000 4.690 21 V HA 0.026 4.146 4.120 -0.000 0.000 0.267 21 V C 1.651 177.831 176.094 0.142 0.000 1.088 21 V CA 0.736 63.019 62.300 -0.028 0.000 0.686 21 V CB -1.120 30.615 31.823 -0.146 0.000 1.152 21 V HN 0.893 nan 8.190 nan 0.000 0.353 22 Y N 0.021 120.178 120.300 -0.238 0.000 1.987 22 Y HA -0.393 4.157 4.550 -0.000 0.000 0.222 22 Y C 2.711 178.180 175.900 -0.720 0.000 1.222 22 Y CA 2.521 60.300 58.100 -0.535 0.000 1.007 22 Y CB -1.051 37.204 38.460 -0.340 0.000 0.811 22 Y HN 0.414 nan 8.280 nan 0.000 0.530 23 Q N -0.286 119.432 119.800 -0.136 0.000 2.152 23 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 23 Q C 2.497 178.474 176.000 -0.038 0.000 0.985 23 Q CA 1.779 57.556 55.803 -0.043 0.000 0.863 23 Q CB -0.871 27.888 28.738 0.034 0.000 0.904 23 Q HN 0.489 nan 8.270 nan 0.000 0.422 24 V N 1.639 121.514 119.914 -0.066 0.000 2.295 24 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 24 V C 2.289 178.368 176.094 -0.025 0.000 1.049 24 V CA 1.784 64.068 62.300 -0.025 0.000 1.024 24 V CB -0.514 31.292 31.823 -0.028 0.000 0.648 24 V HN 0.310 nan 8.190 nan 0.000 0.447 25 E N -0.242 119.900 120.200 -0.098 0.000 2.058 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 25 E C 2.191 178.848 176.600 0.095 0.000 0.997 25 E CA 1.663 58.033 56.400 -0.050 0.000 0.801 25 E CB -0.518 29.104 29.700 -0.131 0.000 0.746 25 E HN 0.693 nan 8.360 nan 0.000 0.450 26 Y N 0.669 121.004 120.300 0.060 0.000 2.242 26 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 26 Y C 2.484 178.403 175.900 0.032 0.000 1.137 26 Y CA 0.280 58.410 58.100 0.051 0.000 1.181 26 Y CB -1.266 37.232 38.460 0.063 0.000 0.989 26 Y HN 0.021 nan 8.280 nan 0.000 0.527 27 A N 0.268 123.191 122.820 0.173 0.000 1.877 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 27 A C 2.366 179.985 177.584 0.058 0.000 1.186 27 A CA 1.358 53.453 52.037 0.098 0.000 0.620 27 A CB -1.159 17.882 19.000 0.069 0.000 0.822 27 A HN 0.433 nan 8.150 nan 0.000 0.443 28 L N -0.696 120.556 121.223 0.048 0.000 2.081 28 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 28 L C 2.682 179.543 176.870 -0.015 0.000 1.080 28 L CA 1.895 56.742 54.840 0.011 0.000 0.754 28 L CB -0.391 41.676 42.059 0.014 0.000 0.893 28 L HN 0.557 nan 8.230 nan 0.000 0.433 29 E N -0.415 119.799 120.200 0.024 0.000 2.072 29 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 29 E C 2.291 178.831 176.600 -0.099 0.000 0.985 29 E CA 1.617 58.000 56.400 -0.028 0.000 0.801 29 E CB -0.177 29.573 29.700 0.083 0.000 0.750 29 E HN 0.225 nan 8.360 nan 0.000 0.452 30 S N -0.587 115.129 115.700 0.026 0.000 2.368 30 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 30 S C 1.854 176.455 174.600 0.001 0.000 1.030 30 S CA 1.266 59.513 58.200 0.078 0.000 0.999 30 S CB -0.351 62.895 63.200 0.077 0.000 0.844 30 S HN 0.349 nan 8.310 nan 0.000 0.459 31 I N 2.430 122.973 120.570 -0.045 0.000 2.286 31 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 31 I C 2.702 178.750 176.117 -0.115 0.000 1.115 31 I CA 1.699 62.956 61.300 -0.071 0.000 1.392 31 I CB -1.943 36.014 38.000 -0.072 0.000 1.065 31 I HN 0.525 nan 8.210 nan 0.000 0.418 32 S N 0.501 116.080 115.700 -0.203 0.000 2.440 32 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 32 S C 1.604 176.045 174.600 -0.266 0.000 1.010 32 S CA 1.091 59.134 58.200 -0.261 0.000 0.972 32 S CB -0.735 62.261 63.200 -0.339 0.000 0.774 32 S HN 0.511 nan 8.310 nan 0.000 0.501 33 H N 1.308 120.366 119.070 -0.021 0.000 2.526 33 H HA 0.594 5.150 4.556 -0.000 0.000 0.274 33 H C 0.883 176.194 175.328 -0.029 0.000 0.999 33 H CA 0.315 56.350 56.048 -0.022 0.000 1.157 33 H CB -0.534 29.217 29.762 -0.018 0.000 1.407 33 H HN 0.588 nan 8.280 nan 0.000 0.568 34 A N 0.651 123.489 122.820 0.029 0.000 2.293 34 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 34 A C 0.978 178.551 177.584 -0.017 0.000 1.119 34 A CA -0.069 51.969 52.037 0.002 0.000 0.823 34 A CB 0.294 19.275 19.000 -0.031 0.000 1.097 34 A HN 0.322 nan 8.150 nan 0.000 0.491 35 G N 0.957 109.744 108.800 -0.021 0.000 2.287 35 G HA2 0.377 4.337 3.960 -0.000 0.000 0.235 35 G HA3 0.377 4.337 3.960 -0.000 0.000 0.235 35 G C 0.274 175.146 174.900 -0.047 0.000 1.258 35 G CA 0.328 45.410 45.100 -0.029 0.000 0.884 35 G HN 0.769 nan 8.290 nan 0.000 0.518 36 T N 1.189 115.715 114.554 -0.047 0.000 2.901 36 T HA 0.489 4.839 4.350 -0.000 0.000 0.301 36 T C 0.568 175.221 174.700 -0.077 0.000 1.012 36 T CA 0.610 62.672 62.100 -0.063 0.000 1.135 36 T CB 1.326 70.160 68.868 -0.056 0.000 0.936 36 T HN 0.931 nan 8.240 nan 0.000 0.539 37 A N 3.461 126.222 122.820 -0.097 0.000 2.386 37 A HA 0.815 5.135 4.320 -0.000 0.000 0.311 37 A C -0.693 176.811 177.584 -0.133 0.000 1.068 37 A CA -0.802 51.165 52.037 -0.117 0.000 0.743 37 A CB 1.040 19.971 19.000 -0.115 0.000 1.258 37 A HN 0.797 nan 8.150 nan 0.000 0.429 38 I N 1.300 121.778 120.570 -0.153 0.000 2.608 38 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 38 I C 0.274 176.287 176.117 -0.174 0.000 1.049 38 I CA -0.534 60.672 61.300 -0.156 0.000 1.063 38 I CB 2.438 40.361 38.000 -0.130 0.000 1.248 38 I HN 0.790 nan 8.210 nan 0.000 0.424 39 G N 6.692 115.401 108.800 -0.152 0.000 2.683 39 G HA2 0.744 4.704 3.960 -0.000 0.000 0.299 39 G HA3 0.744 4.704 3.960 -0.000 0.000 0.299 39 G C -1.131 173.701 174.900 -0.113 0.000 1.432 39 G CA -0.276 44.750 45.100 -0.124 0.000 0.978 39 G HN 0.434 nan 8.290 nan 0.000 0.513 40 I N 2.887 123.401 120.570 -0.094 0.000 2.466 40 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 40 I C -0.246 175.859 176.117 -0.022 0.000 1.026 40 I CA -0.755 60.500 61.300 -0.075 0.000 1.078 40 I CB 2.450 40.437 38.000 -0.023 0.000 1.249 40 I HN 0.262 nan 8.210 nan 0.000 0.429 41 M N 6.238 125.838 119.600 -0.001 0.000 2.101 41 M HA 0.640 5.120 4.480 -0.000 0.000 0.340 41 M C -0.580 175.796 176.300 0.128 0.000 1.057 41 M CA -0.172 55.154 55.300 0.042 0.000 0.984 41 M CB 1.400 34.034 32.600 0.055 0.000 1.560 41 M HN 0.789 nan 8.290 nan 0.000 0.435 42 A N 3.236 126.076 122.820 0.034 0.000 2.378 42 A HA 0.586 4.906 4.320 -0.000 0.000 0.293 42 A C 0.962 178.552 177.584 0.009 0.000 1.250 42 A CA 0.182 52.245 52.037 0.044 0.000 0.915 42 A CB 0.207 19.205 19.000 -0.003 0.000 1.402 42 A HN 0.930 nan 8.150 nan 0.000 0.502 43 S N -0.536 115.176 115.700 0.020 0.000 2.425 43 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 43 S C 0.599 175.246 174.600 0.077 0.000 1.024 43 S CA 1.236 59.476 58.200 0.067 0.000 0.951 43 S CB -0.250 62.985 63.200 0.059 0.000 0.796 43 S HN 0.754 nan 8.310 nan 0.000 0.498 44 D N 0.442 120.830 120.400 -0.020 0.000 2.462 44 D HA 0.471 5.111 4.640 -0.000 0.000 0.221 44 D C 0.704 176.822 176.300 -0.303 0.000 1.173 44 D CA 0.185 54.181 54.000 -0.007 0.000 0.831 44 D CB 0.270 41.093 40.800 0.038 0.000 1.001 44 D HN 0.558 nan 8.370 nan 0.000 0.499 45 G N -0.373 107.974 108.800 -0.754 0.000 2.315 45 G HA2 0.427 4.387 3.960 -0.000 0.000 0.294 45 G HA3 0.427 4.387 3.960 -0.000 0.000 0.294 45 G C -1.973 172.571 174.900 -0.594 0.000 1.300 45 G CA -0.971 43.571 45.100 -0.930 0.000 0.843 45 G HN 0.092 nan 8.290 nan 0.000 0.527 46 I N -0.323 120.070 120.570 -0.295 0.000 2.647 46 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 46 I C -0.629 175.455 176.117 -0.056 0.000 1.078 46 I CA -1.225 60.012 61.300 -0.106 0.000 1.048 46 I CB 2.460 40.466 38.000 0.009 0.000 1.239 46 I HN 0.297 nan 8.210 nan 0.000 0.421 47 V N 6.315 126.188 119.914 -0.068 0.000 2.487 47 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 47 V C -0.371 175.576 176.094 -0.245 0.000 1.028 47 V CA -0.506 61.714 62.300 -0.133 0.000 0.860 47 V CB 2.105 33.889 31.823 -0.065 0.000 0.991 47 V HN 0.449 nan 8.190 nan 0.000 0.427 48 L N 4.286 125.274 121.223 -0.392 0.000 2.333 48 L HA 0.917 5.257 4.340 -0.000 0.000 0.280 48 L C -0.051 176.357 176.870 -0.770 0.000 1.004 48 L CA -0.448 54.142 54.840 -0.417 0.000 0.820 48 L CB 1.898 43.797 42.059 -0.266 0.000 1.247 48 L HN 0.766 nan 8.230 nan 0.000 0.416 49 A N 3.084 125.517 122.820 -0.645 0.000 2.422 49 A HA 0.964 5.284 4.320 -0.000 0.000 0.302 49 A C -1.159 176.243 177.584 -0.303 0.000 1.041 49 A CA -0.359 51.255 52.037 -0.704 0.000 0.708 49 A CB 1.961 20.530 19.000 -0.718 0.000 1.257 49 A HN 0.763 nan 8.150 nan 0.000 0.414 50 A N 1.162 123.866 122.820 -0.194 0.000 2.549 50 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 50 A C -0.874 176.677 177.584 -0.056 0.000 1.061 50 A CA -0.418 51.551 52.037 -0.114 0.000 0.690 50 A CB 1.205 20.133 19.000 -0.121 0.000 1.287 50 A HN 0.839 nan 8.150 nan 0.000 0.402 51 E N 1.393 121.566 120.200 -0.044 0.000 2.115 51 E HA 0.296 4.646 4.350 -0.000 0.000 0.282 51 E C -0.402 176.178 176.600 -0.034 0.000 0.987 51 E CA -0.552 55.832 56.400 -0.027 0.000 0.797 51 E CB 0.532 30.219 29.700 -0.021 0.000 1.086 51 E HN 0.540 nan 8.360 nan 0.000 0.397 52 R N 3.813 124.293 120.500 -0.034 0.000 2.404 52 R HA 0.009 4.349 4.340 -0.000 0.000 0.315 52 R C 0.228 176.510 176.300 -0.031 0.000 1.032 52 R CA 0.229 56.307 56.100 -0.037 0.000 0.992 52 R CB 0.400 30.674 30.300 -0.044 0.000 0.959 52 R HN 0.318 nan 8.270 nan 0.000 0.428 53 K N 3.567 123.952 120.400 -0.025 0.000 2.379 53 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 53 K C -0.518 176.070 176.600 -0.019 0.000 1.044 53 K CA -0.190 56.086 56.287 -0.018 0.000 0.974 53 K CB 0.541 33.035 32.500 -0.011 0.000 0.962 53 K HN 0.332 nan 8.250 nan 0.000 0.474 54 V N 2.253 122.155 119.914 -0.020 0.000 3.673 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.521 54 V C 0.037 176.115 176.094 -0.026 0.000 0.682 54 V CA 1.269 63.556 62.300 -0.021 0.000 2.075 54 V CB -1.492 30.321 31.823 -0.017 0.000 2.486 54 V HN 1.148 nan 8.190 nan 0.000 0.514 55 T N 1.237 115.773 114.554 -0.030 0.000 2.654 55 T HA 0.909 5.259 4.350 -0.000 0.000 0.289 55 T C -0.446 174.236 174.700 -0.031 0.000 1.062 55 T CA -0.068 62.011 62.100 -0.035 0.000 1.041 55 T CB 2.277 71.113 68.868 -0.054 0.000 1.417 55 T HN 1.828 nan 8.240 nan 0.000 0.510 56 S N -1.905 113.775 115.700 -0.033 0.000 2.656 56 S HA 0.536 5.006 4.470 -0.000 0.000 0.273 56 S C 0.657 175.239 174.600 -0.029 0.000 1.168 56 S CA -0.065 58.120 58.200 -0.026 0.000 0.817 56 S CB 1.208 64.397 63.200 -0.018 0.000 1.146 56 S HN 0.808 nan 8.310 nan 0.000 0.475 57 T N 2.126 116.668 114.554 -0.020 0.000 2.985 57 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 57 T C 1.235 175.929 174.700 -0.011 0.000 1.076 57 T CA 0.868 62.958 62.100 -0.016 0.000 1.135 57 T CB -0.202 68.662 68.868 -0.006 0.000 0.890 57 T HN 0.329 nan 8.240 nan 0.000 0.480 58 L N 0.473 121.690 121.223 -0.009 0.000 2.558 58 L HA 0.357 4.697 4.340 -0.000 0.000 0.225 58 L C 0.493 177.359 176.870 -0.006 0.000 1.128 58 L CA 0.122 54.960 54.840 -0.004 0.000 0.868 58 L CB -0.950 41.107 42.059 -0.002 0.000 1.006 58 L HN 0.243 nan 8.230 nan 0.000 0.454 59 L N 1.091 122.306 121.223 -0.013 0.000 2.534 59 L HA 0.057 4.397 4.340 -0.000 0.000 0.271 59 L C 0.553 177.416 176.870 -0.012 0.000 1.178 59 L CA 0.117 54.948 54.840 -0.014 0.000 0.907 59 L CB 0.098 42.142 42.059 -0.024 0.000 1.164 59 L HN 0.073 nan 8.230 nan 0.000 0.482 60 E N 3.564 123.762 120.200 -0.003 0.000 2.159 60 E HA -0.012 4.338 4.350 -0.000 0.000 0.272 60 E C 0.502 177.103 176.600 0.001 0.000 1.138 60 E CA 0.636 57.038 56.400 0.004 0.000 0.915 60 E CB 0.642 30.348 29.700 0.010 0.000 1.028 60 E HN 0.713 nan 8.360 nan 0.000 0.423 61 Q N 3.112 122.912 119.800 -0.000 0.000 2.250 61 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 61 Q C -0.001 176.010 176.000 0.018 0.000 0.941 61 Q CA 0.697 56.497 55.803 -0.004 0.000 0.872 61 Q CB 0.344 29.065 28.738 -0.029 0.000 0.965 61 Q HN 0.597 nan 8.270 nan 0.000 0.480 62 D N 1.154 121.575 120.400 0.035 0.000 2.404 62 D HA -0.026 4.614 4.640 -0.000 0.000 0.256 62 D C -0.016 176.302 176.300 0.030 0.000 1.189 62 D CA 0.456 54.482 54.000 0.043 0.000 0.965 62 D CB -0.307 40.520 40.800 0.046 0.000 0.901 62 D HN 0.069 nan 8.370 nan 0.000 0.517 63 S N -0.925 114.779 115.700 0.007 0.000 3.535 63 S HA -0.196 4.274 4.470 -0.000 0.000 0.851 63 S C -0.364 174.216 174.600 -0.033 0.000 1.248 63 S CA 0.592 58.789 58.200 -0.006 0.000 0.856 63 S CB -0.143 63.050 63.200 -0.011 0.000 0.517 63 S HN 0.296 nan 8.310 nan 0.000 0.312 64 T N 2.974 117.495 114.554 -0.055 0.000 3.842 64 T HA 0.448 4.798 4.350 -0.000 0.000 0.336 64 T C 0.103 174.702 174.700 -0.167 0.000 0.900 64 T CA -0.027 61.975 62.100 -0.164 0.000 1.022 64 T CB 1.115 69.860 68.868 -0.206 0.000 1.068 64 T HN 0.776 nan 8.240 nan 0.000 0.464 65 E N 1.280 121.375 120.200 -0.175 0.000 2.676 65 E HA 0.324 4.674 4.350 -0.000 0.000 0.225 65 E C 0.849 177.431 176.600 -0.031 0.000 0.944 65 E CA -0.463 55.922 56.400 -0.024 0.000 1.156 65 E CB 0.514 30.222 29.700 0.012 0.000 1.117 65 E HN 0.355 nan 8.360 nan 0.000 0.523 66 K N -0.084 120.188 120.400 -0.214 0.000 2.544 66 K HA 0.242 4.562 4.320 -0.000 0.000 0.213 66 K C -0.520 175.974 176.600 -0.176 0.000 1.392 66 K CA -0.252 55.965 56.287 -0.118 0.000 0.980 66 K CB 1.138 33.581 32.500 -0.095 0.000 1.177 66 K HN -0.043 nan 8.250 nan 0.000 0.570 67 L N 1.879 122.875 121.223 -0.377 0.000 2.316 67 L HA 0.395 4.735 4.340 -0.000 0.000 0.280 67 L C -1.241 175.374 176.870 -0.425 0.000 1.006 67 L CA -0.561 54.112 54.840 -0.278 0.000 0.836 67 L CB 0.556 42.491 42.059 -0.206 0.000 1.221 67 L HN -0.007 nan 8.230 nan 0.000 0.418 68 Y N 1.890 122.185 120.300 -0.008 0.000 2.446 68 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 68 Y C 0.274 176.167 175.900 -0.011 0.000 0.984 68 Y CA -0.839 57.260 58.100 -0.001 0.000 1.058 68 Y CB 2.004 40.474 38.460 0.016 0.000 1.220 68 Y HN 0.352 nan 8.280 nan 0.000 0.455 69 K N 3.230 123.723 120.400 0.155 0.000 2.262 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.282 69 K C 0.019 176.666 176.600 0.078 0.000 1.066 69 K CA -0.076 56.261 56.287 0.083 0.000 0.901 69 K CB 0.426 32.958 32.500 0.054 0.000 1.089 69 K HN 0.822 nan 8.250 nan 0.000 0.476 70 L N 2.584 123.838 121.223 0.052 0.000 2.253 70 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 70 L C 1.152 178.039 176.870 0.029 0.000 1.078 70 L CA 0.400 55.255 54.840 0.026 0.000 0.805 70 L CB -0.070 41.992 42.059 0.005 0.000 0.963 70 L HN 0.714 nan 8.230 nan 0.000 0.459 71 N N -1.555 117.167 118.700 0.037 0.000 3.479 71 N HA 0.113 4.853 4.740 -0.000 0.000 0.336 71 N C -0.558 174.979 175.510 0.044 0.000 1.623 71 N CA -0.617 52.457 53.050 0.039 0.000 0.759 71 N CB 1.707 40.217 38.487 0.038 0.000 2.016 71 N HN -0.166 nan 8.380 nan 0.000 0.637 72 D N -0.163 120.267 120.400 0.051 0.000 2.360 72 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 72 D C 0.099 176.438 176.300 0.066 0.000 1.047 72 D CA 0.787 54.818 54.000 0.051 0.000 0.854 72 D CB 0.585 41.421 40.800 0.061 0.000 0.936 72 D HN 0.351 nan 8.370 nan 0.000 0.514 73 K N -0.164 120.285 120.400 0.082 0.000 2.477 73 K HA 0.287 4.607 4.320 -0.000 0.000 0.208 73 K C 0.144 176.820 176.600 0.127 0.000 1.117 73 K CA 0.039 56.400 56.287 0.123 0.000 1.039 73 K CB 2.053 34.645 32.500 0.154 0.000 0.937 73 K HN -0.056 nan 8.250 nan 0.000 0.570 74 I N 1.084 121.710 120.570 0.092 0.000 2.533 74 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 74 I C -1.078 175.087 176.117 0.080 0.000 1.056 74 I CA -0.823 60.537 61.300 0.099 0.000 1.057 74 I CB 2.186 40.233 38.000 0.078 0.000 1.240 74 I HN -0.077 nan 8.210 nan 0.000 0.423 75 A N 5.363 128.236 122.820 0.087 0.000 2.515 75 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 75 A C -1.062 176.549 177.584 0.045 0.000 1.094 75 A CA -0.660 51.411 52.037 0.057 0.000 0.718 75 A CB 1.999 21.019 19.000 0.033 0.000 1.307 75 A HN 0.666 nan 8.150 nan 0.000 0.408 76 V N -2.081 117.848 119.914 0.024 0.000 3.040 76 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 76 V C -0.064 176.060 176.094 0.050 0.000 1.115 76 V CA -0.460 61.825 62.300 -0.025 0.000 0.998 76 V CB 1.395 33.104 31.823 -0.190 0.000 1.042 76 V HN 2.003 nan 8.190 nan 0.000 0.433 77 A N 2.618 125.452 122.820 0.024 0.000 2.303 77 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 77 A C -0.512 177.093 177.584 0.036 0.000 1.192 77 A CA -0.660 51.378 52.037 0.003 0.000 0.821 77 A CB 1.340 20.296 19.000 -0.073 0.000 1.188 77 A HN 1.277 nan 8.150 nan 0.000 0.492 78 V N 1.287 121.222 119.914 0.035 0.000 2.532 78 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 78 V C 0.440 176.455 176.094 -0.133 0.000 1.041 78 V CA -0.052 62.195 62.300 -0.087 0.000 0.926 78 V CB 1.447 33.291 31.823 0.036 0.000 0.992 78 V HN 1.236 nan 8.190 nan 0.000 0.457 79 A N 3.076 125.761 122.820 -0.225 0.000 2.385 79 A HA 0.941 5.261 4.320 -0.000 0.000 0.290 79 A C 0.150 177.630 177.584 -0.173 0.000 1.094 79 A CA 0.232 52.174 52.037 -0.159 0.000 0.729 79 A CB 1.228 20.143 19.000 -0.142 0.000 1.194 79 A HN 1.904 nan 8.150 nan 0.000 0.442 80 G N 0.640 109.373 108.800 -0.111 0.000 2.265 80 G HA2 0.221 4.181 3.960 -0.000 0.000 0.246 80 G HA3 0.221 4.181 3.960 -0.000 0.000 0.246 80 G C -1.032 173.831 174.900 -0.061 0.000 1.299 80 G CA -0.860 44.188 45.100 -0.086 0.000 1.117 80 G HN 1.014 nan 8.290 nan 0.000 0.485 81 L N 2.388 123.583 121.223 -0.047 0.000 2.597 81 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 81 L C 2.307 179.162 176.870 -0.025 0.000 1.157 81 L CA 1.371 56.199 54.840 -0.020 0.000 0.928 81 L CB -0.383 41.676 42.059 0.000 0.000 1.216 81 L HN 0.813 nan 8.230 nan 0.000 0.481 82 T N 3.057 117.609 114.554 -0.003 0.000 2.635 82 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 82 T C 1.887 176.588 174.700 0.001 0.000 1.040 82 T CA 1.867 63.978 62.100 0.018 0.000 1.156 82 T CB 0.119 69.018 68.868 0.052 0.000 0.863 82 T HN 0.755 nan 8.240 nan 0.000 0.430 83 A N 1.930 124.758 122.820 0.012 0.000 1.883 83 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 83 A C 2.103 179.707 177.584 0.033 0.000 1.186 83 A CA 2.137 54.184 52.037 0.017 0.000 0.624 83 A CB -0.869 18.145 19.000 0.023 0.000 0.822 83 A HN 0.408 nan 8.150 nan 0.000 0.444 84 D N -0.127 120.307 120.400 0.056 0.000 2.144 84 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 84 D C 2.218 178.568 176.300 0.084 0.000 0.984 84 D CA 1.484 55.579 54.000 0.157 0.000 0.834 84 D CB -0.381 40.536 40.800 0.194 0.000 0.955 84 D HN 0.443 nan 8.370 nan 0.000 0.465 85 A N 1.066 123.872 122.820 -0.023 0.000 1.858 85 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 85 A C 2.027 179.575 177.584 -0.061 0.000 1.190 85 A CA 1.509 53.513 52.037 -0.055 0.000 0.617 85 A CB -0.608 18.306 19.000 -0.143 0.000 0.827 85 A HN 0.180 nan 8.150 nan 0.000 0.443 86 E N -0.340 119.776 120.200 -0.140 0.000 2.130 86 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 86 E C 1.933 178.476 176.600 -0.094 0.000 0.998 86 E CA 1.256 57.546 56.400 -0.183 0.000 0.806 86 E CB -0.347 29.273 29.700 -0.133 0.000 0.738 86 E HN 0.564 nan 8.360 nan 0.000 0.459 87 I N 1.044 121.596 120.570 -0.029 0.000 2.142 87 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 87 I C 2.520 178.589 176.117 -0.079 0.000 1.078 87 I CA 1.273 62.571 61.300 -0.003 0.000 1.343 87 I CB -1.164 36.905 38.000 0.115 0.000 1.046 87 I HN 0.163 nan 8.210 nan 0.000 0.405 88 L N 0.187 121.318 121.223 -0.154 0.000 2.046 88 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 88 L C 2.651 179.420 176.870 -0.169 0.000 1.077 88 L CA 1.324 56.031 54.840 -0.223 0.000 0.747 88 L CB -0.474 41.454 42.059 -0.218 0.000 0.896 88 L HN 0.146 nan 8.230 nan 0.000 0.432 89 I N 0.272 120.761 120.570 -0.135 0.000 2.151 89 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 89 I C 2.377 178.419 176.117 -0.126 0.000 1.080 89 I CA 1.914 63.107 61.300 -0.179 0.000 1.339 89 I CB -0.427 37.432 38.000 -0.235 0.000 1.039 89 I HN 0.388 nan 8.210 nan 0.000 0.409 90 N N 0.493 119.134 118.700 -0.097 0.000 2.084 90 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 90 N C 1.903 177.390 175.510 -0.037 0.000 1.030 90 N CA 2.397 55.416 53.050 -0.053 0.000 0.849 90 N CB -0.264 38.203 38.487 -0.034 0.000 1.012 90 N HN 0.452 nan 8.380 nan 0.000 0.423 91 T N -2.580 111.945 114.554 -0.049 0.000 2.833 91 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 91 T C 1.904 176.590 174.700 -0.022 0.000 1.054 91 T CA 1.248 63.332 62.100 -0.028 0.000 1.135 91 T CB -0.717 68.125 68.868 -0.044 0.000 0.869 91 T HN 0.263 nan 8.240 nan 0.000 0.466 92 A N 2.221 124.999 122.820 -0.070 0.000 1.877 92 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 92 A C 2.603 180.187 177.584 -0.000 0.000 1.186 92 A CA 1.502 53.501 52.037 -0.063 0.000 0.620 92 A CB -0.698 18.216 19.000 -0.143 0.000 0.822 92 A HN 0.589 nan 8.150 nan 0.000 0.443 93 R N -0.513 119.978 120.500 -0.014 0.000 2.105 93 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 93 R C 1.896 178.213 176.300 0.028 0.000 1.135 93 R CA 1.388 57.493 56.100 0.008 0.000 0.967 93 R CB -0.406 29.895 30.300 0.003 0.000 0.861 93 R HN 0.457 nan 8.270 nan 0.000 0.442 94 I N -0.086 120.506 120.570 0.036 0.000 2.202 94 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 94 I C 2.316 178.475 176.117 0.070 0.000 1.091 94 I CA 1.622 62.950 61.300 0.046 0.000 1.368 94 I CB -1.268 36.760 38.000 0.047 0.000 1.058 94 I HN 0.207 nan 8.210 nan 0.000 0.410 95 H N 1.630 120.700 119.070 -0.000 0.000 2.319 95 H HA -0.160 4.396 4.556 0.000 0.000 0.297 95 H C 2.193 177.552 175.328 0.051 0.000 1.097 95 H CA 2.242 58.300 56.048 0.017 0.000 1.285 95 H CB -0.012 29.738 29.762 -0.020 0.000 1.368 95 H HN 0.287 nan 8.280 nan 0.000 0.495 96 A N 0.297 123.133 122.820 0.026 0.000 1.908 96 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 96 A C 2.275 179.872 177.584 0.021 0.000 1.181 96 A CA 1.848 53.881 52.037 -0.006 0.000 0.627 96 A CB -0.381 18.629 19.000 0.016 0.000 0.818 96 A HN 0.522 nan 8.150 nan 0.000 0.445 97 Q N -0.238 119.573 119.800 0.019 0.000 2.230 97 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 97 Q C 1.633 177.636 176.000 0.006 0.000 0.963 97 Q CA 1.026 56.843 55.803 0.023 0.000 0.866 97 Q CB -0.452 28.297 28.738 0.019 0.000 0.931 97 Q HN 0.662 nan 8.270 nan 0.000 0.452 98 N N 0.190 118.877 118.700 -0.022 0.000 2.142 98 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 98 N C 1.648 177.123 175.510 -0.058 0.000 1.023 98 N CA 0.875 53.895 53.050 -0.051 0.000 0.852 98 N CB -0.497 37.954 38.487 -0.060 0.000 0.998 98 N HN 0.290 nan 8.380 nan 0.000 0.424 99 Y N 1.327 121.528 120.300 -0.166 0.000 2.128 99 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 99 Y C 2.302 178.228 175.900 0.043 0.000 1.154 99 Y CA 1.198 59.274 58.100 -0.040 0.000 1.149 99 Y CB -0.465 37.938 38.460 -0.095 0.000 0.976 99 Y HN -0.012 nan 8.280 nan 0.000 0.505 100 L N 1.104 122.440 121.223 0.187 0.000 2.042 100 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 100 L C 2.384 179.257 176.870 0.005 0.000 1.076 100 L CA 2.200 57.112 54.840 0.120 0.000 0.749 100 L CB -0.879 41.240 42.059 0.100 0.000 0.893 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 K N -1.786 118.592 120.400 -0.037 0.000 2.097 101 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 101 K C 1.823 178.328 176.600 -0.158 0.000 1.050 101 K CA 1.663 57.904 56.287 -0.076 0.000 0.938 101 K CB -0.060 32.401 32.500 -0.066 0.000 0.718 101 K HN 0.387 nan 8.250 nan 0.000 0.442 102 T N -0.452 113.939 114.554 -0.273 0.000 2.851 102 T HA -0.067 4.283 4.350 -0.000 0.000 0.262 102 T C 0.870 175.189 174.700 -0.635 0.000 1.043 102 T CA 1.145 62.935 62.100 -0.516 0.000 1.140 102 T CB -0.105 68.288 68.868 -0.790 0.000 0.872 102 T HN 0.263 nan 8.240 nan 0.000 0.446 103 Y N 0.265 120.381 120.300 -0.306 0.000 2.430 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.248 103 Y C 1.035 176.850 175.900 -0.142 0.000 1.108 103 Y CA -0.913 57.022 58.100 -0.275 0.000 1.264 103 Y CB 0.162 38.326 38.460 -0.494 0.000 1.172 103 Y HN 0.016 nan 8.280 nan 0.000 0.520 104 N N 1.987 120.702 118.700 0.024 0.000 2.758 104 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 104 N C -0.990 174.567 175.510 0.078 0.000 1.076 104 N CA 1.172 54.245 53.050 0.039 0.000 0.696 104 N CB -1.057 37.441 38.487 0.018 0.000 0.979 104 N HN 0.570 nan 8.380 nan 0.000 0.550 105 E N -0.390 119.889 120.200 0.130 0.000 2.372 105 E HA 0.207 4.557 4.350 -0.000 0.000 0.279 105 E C -1.316 175.433 176.600 0.249 0.000 0.946 105 E CA -0.818 55.679 56.400 0.161 0.000 0.769 105 E CB 1.357 31.155 29.700 0.163 0.000 1.230 105 E HN 0.017 nan 8.360 nan 0.000 0.442 106 D N 1.683 122.181 120.400 0.164 0.000 2.414 106 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 106 D C 0.236 176.562 176.300 0.043 0.000 1.129 106 D CA -0.021 54.053 54.000 0.123 0.000 0.885 106 D CB 0.933 41.773 40.800 0.068 0.000 1.198 106 D HN 0.249 nan 8.370 nan 0.000 0.437 107 I N 3.149 123.658 120.570 -0.102 0.000 2.668 107 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 107 I C -2.128 173.745 176.117 -0.406 0.000 1.168 107 I CA -1.382 59.549 61.300 -0.615 0.000 1.424 107 I CB 0.168 37.908 38.000 -0.434 0.000 1.377 107 I HN 0.003 nan 8.210 nan 0.000 0.560 108 P HA 0.036 nan 4.420 nan 0.000 0.267 108 P C 1.163 178.340 177.300 -0.206 0.000 1.209 108 P CA -0.232 62.721 63.100 -0.244 0.000 0.763 108 P CB 0.682 32.256 31.700 -0.210 0.000 0.816 109 V N 3.709 123.556 119.914 -0.112 0.000 2.277 109 V HA -0.319 3.801 4.120 -0.000 0.000 0.255 109 V C 2.127 178.045 176.094 -0.292 0.000 1.074 109 V CA 2.299 64.536 62.300 -0.105 0.000 1.058 109 V CB -0.999 30.868 31.823 0.074 0.000 0.656 109 V HN 0.703 nan 8.190 nan 0.000 0.449 110 E N -0.232 119.808 120.200 -0.268 0.000 2.150 110 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 110 E C 2.198 178.517 176.600 -0.468 0.000 0.985 110 E CA 1.286 57.375 56.400 -0.519 0.000 0.814 110 E CB -0.107 29.454 29.700 -0.231 0.000 0.752 110 E HN 0.669 nan 8.360 nan 0.000 0.466 111 I N 1.097 121.486 120.570 -0.300 0.000 2.286 111 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 111 I C 2.644 178.599 176.117 -0.271 0.000 1.115 111 I CA 0.699 61.855 61.300 -0.241 0.000 1.392 111 I CB -0.212 37.661 38.000 -0.212 0.000 1.065 111 I HN 0.246 nan 8.210 nan 0.000 0.418 112 L N 0.295 121.341 121.223 -0.295 0.000 2.072 112 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 112 L C 2.507 179.089 176.870 -0.480 0.000 1.079 112 L CA 1.174 55.863 54.840 -0.251 0.000 0.752 112 L CB -0.055 41.895 42.059 -0.181 0.000 0.906 112 L HN -0.061 nan 8.230 nan 0.000 0.436 113 V N 0.325 119.791 119.914 -0.746 0.000 2.407 113 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 113 V C 2.745 178.208 176.094 -1.052 0.000 1.055 113 V CA 2.156 63.762 62.300 -1.157 0.000 1.049 113 V CB -0.832 30.037 31.823 -1.589 0.000 0.662 113 V HN 0.517 nan 8.190 nan 0.000 0.455 114 R N 0.290 120.209 120.500 -0.968 0.000 2.066 114 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 114 R C 2.489 178.533 176.300 -0.427 0.000 1.131 114 R CA 1.866 57.507 56.100 -0.765 0.000 0.955 114 R CB -0.289 29.747 30.300 -0.440 0.000 0.851 114 R HN 0.353 nan 8.270 nan 0.000 0.432 115 R N 1.127 121.382 120.500 -0.408 0.000 2.096 115 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 115 R C 2.203 178.303 176.300 -0.334 0.000 1.139 115 R CA 1.723 57.580 56.100 -0.404 0.000 0.952 115 R CB -1.025 28.824 30.300 -0.752 0.000 0.854 115 R HN 0.399 nan 8.270 nan 0.000 0.436 116 L N -0.258 120.756 121.223 -0.349 0.000 2.093 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 116 L C 1.971 178.741 176.870 -0.167 0.000 1.085 116 L CA 1.626 56.315 54.840 -0.252 0.000 0.755 116 L CB -0.201 41.712 42.059 -0.242 0.000 0.904 116 L HN 0.283 nan 8.230 nan 0.000 0.435 117 S N -0.469 115.122 115.700 -0.183 0.000 2.402 117 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 117 S C 1.407 176.003 174.600 -0.007 0.000 1.021 117 S CA 1.111 59.283 58.200 -0.047 0.000 0.974 117 S CB -0.237 62.955 63.200 -0.013 0.000 0.800 117 S HN 0.465 nan 8.310 nan 0.000 0.484 118 D N 1.534 121.905 120.400 -0.048 0.000 2.144 118 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 118 D C 1.778 178.094 176.300 0.028 0.000 0.984 118 D CA 0.733 54.732 54.000 -0.002 0.000 0.834 118 D CB -0.267 40.515 40.800 -0.029 0.000 0.955 118 D HN 0.360 nan 8.370 nan 0.000 0.465 119 I N 0.798 121.364 120.570 -0.007 0.000 2.179 119 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 119 I C 2.299 178.481 176.117 0.108 0.000 1.088 119 I CA 1.079 62.408 61.300 0.048 0.000 1.357 119 I CB -0.110 37.859 38.000 -0.052 0.000 1.051 119 I HN -0.066 nan 8.210 nan 0.000 0.409 120 K N 0.252 120.665 120.400 0.021 0.000 2.032 120 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 120 K C 2.197 178.888 176.600 0.152 0.000 1.048 120 K CA 1.296 57.633 56.287 0.083 0.000 0.927 120 K CB -0.296 32.239 32.500 0.059 0.000 0.712 120 K HN 0.266 nan 8.250 nan 0.000 0.441 121 Q N 0.782 120.641 119.800 0.099 0.000 2.234 121 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 121 Q C 1.954 177.971 176.000 0.028 0.000 0.980 121 Q CA 1.893 57.736 55.803 0.067 0.000 0.869 121 Q CB -0.291 28.481 28.738 0.057 0.000 0.912 121 Q HN 0.428 nan 8.270 nan 0.000 0.436 122 G N -0.492 108.353 108.800 0.073 0.000 2.421 122 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 122 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 122 G C 0.906 175.679 174.900 -0.211 0.000 1.171 122 G CA 0.646 45.702 45.100 -0.073 0.000 0.775 122 G HN 0.396 nan 8.290 nan 0.000 0.543 123 Y N 1.242 121.494 120.300 -0.080 0.000 2.716 123 Y HA 0.017 4.567 4.550 -0.000 0.000 0.302 123 Y C 2.905 178.735 175.900 -0.117 0.000 1.160 123 Y CA 1.155 59.218 58.100 -0.062 0.000 1.362 123 Y CB -0.215 38.281 38.460 0.060 0.000 0.988 123 Y HN 0.137 nan 8.280 nan 0.000 0.546 124 T N -1.689 112.852 114.554 -0.023 0.000 3.037 124 T HA -0.052 4.298 4.350 -0.000 0.000 0.252 124 T C 1.699 176.292 174.700 -0.178 0.000 1.073 124 T CA 0.721 62.775 62.100 -0.077 0.000 1.091 124 T CB 0.197 69.040 68.868 -0.041 0.000 0.935 124 T HN 0.335 nan 8.240 nan 0.000 0.488 125 Q N 0.071 119.702 119.800 -0.281 0.000 2.280 125 Q HA 0.107 4.447 4.340 -0.000 0.000 0.228 125 Q C -0.536 175.358 176.000 -0.176 0.000 0.857 125 Q CA -0.018 55.641 55.803 -0.240 0.000 0.939 125 Q CB 0.563 29.206 28.738 -0.159 0.000 1.114 125 Q HN 0.729 nan 8.270 nan 0.000 0.514 126 H N -5.125 113.907 119.070 -0.062 0.000 3.037 126 H HA 0.552 5.108 4.556 -0.000 0.000 0.336 126 H C 0.177 175.430 175.328 -0.125 0.000 1.323 126 H CA -0.335 55.667 56.048 -0.077 0.000 1.159 126 H CB 0.820 30.547 29.762 -0.058 0.000 1.882 126 H HN 0.016 nan 8.280 nan 0.000 0.535 127 G N -0.479 108.369 108.800 0.079 0.000 2.253 127 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 127 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 127 G C 1.322 176.179 174.900 -0.073 0.000 0.997 127 G CA 0.737 45.819 45.100 -0.030 0.000 0.640 127 G HN 1.995 nan 8.290 nan 0.000 0.496 128 G N -0.205 108.561 108.800 -0.057 0.000 2.187 128 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.261 128 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.261 128 G C 0.430 175.299 174.900 -0.051 0.000 1.000 128 G CA 1.160 46.235 45.100 -0.042 0.000 0.718 128 G HN 1.324 nan 8.290 nan 0.000 0.519 129 L N -0.486 120.684 121.223 -0.089 0.000 2.358 129 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 129 L C 1.337 178.202 176.870 -0.008 0.000 1.032 129 L CA -1.391 53.411 54.840 -0.065 0.000 0.805 129 L CB 1.068 43.050 42.059 -0.128 0.000 1.253 129 L HN 0.405 nan 8.230 nan 0.000 0.452 130 R N 0.636 121.137 120.500 0.001 0.000 2.539 130 R HA 0.447 4.787 4.340 -0.000 0.000 0.275 130 R C -2.634 173.661 176.300 -0.008 0.000 1.077 130 R CA -1.402 54.698 56.100 -0.000 0.000 1.097 130 R CB -0.092 30.195 30.300 -0.022 0.000 1.018 130 R HN 0.212 nan 8.270 nan 0.000 0.483 131 P HA 0.033 nan 4.420 nan 0.000 0.274 131 P C -0.999 176.220 177.300 -0.135 0.000 1.260 131 P CA -0.174 62.933 63.100 0.012 0.000 0.793 131 P CB 0.312 32.054 31.700 0.069 0.000 1.048 132 F N -0.467 119.429 119.950 -0.090 0.000 2.410 132 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 132 F C 1.579 177.333 175.800 -0.076 0.000 1.106 132 F CA -0.037 57.896 58.000 -0.112 0.000 1.163 132 F CB 0.201 39.101 39.000 -0.167 0.000 1.129 132 F HN 0.208 nan 8.300 nan 0.000 0.516 133 G N 3.286 112.136 108.800 0.082 0.000 3.213 133 G HA2 0.450 4.410 3.960 -0.000 0.000 0.263 133 G HA3 0.450 4.410 3.960 -0.000 0.000 0.263 133 G C -0.882 174.002 174.900 -0.026 0.000 0.829 133 G CA -0.090 45.027 45.100 0.028 0.000 1.983 133 G HN 0.441 nan 8.290 nan 0.000 0.616 134 V N 0.010 119.888 119.914 -0.060 0.000 2.932 134 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 134 V C -0.375 175.549 176.094 -0.283 0.000 1.147 134 V CA -0.836 61.318 62.300 -0.244 0.000 0.951 134 V CB 2.296 33.879 31.823 -0.401 0.000 1.031 134 V HN 0.349 nan 8.190 nan 0.000 0.426 135 S N 2.680 118.154 115.700 -0.378 0.000 2.526 135 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 135 S C -1.257 173.100 174.600 -0.405 0.000 1.092 135 S CA -0.341 57.710 58.200 -0.248 0.000 0.980 135 S CB 1.250 64.375 63.200 -0.124 0.000 1.048 135 S HN 0.467 nan 8.310 nan 0.000 0.483 136 F N 1.858 121.743 119.950 -0.108 0.000 2.561 136 F HA 0.631 5.158 4.527 0.000 0.000 0.321 136 F C -0.095 175.567 175.800 -0.230 0.000 1.065 136 F CA -0.862 56.964 58.000 -0.291 0.000 0.934 136 F CB 1.385 39.971 39.000 -0.691 0.000 1.215 136 F HN 0.292 nan 8.300 nan 0.000 0.471 137 I N 2.838 123.387 120.570 -0.036 0.000 2.410 137 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 137 I C -1.387 174.721 176.117 -0.016 0.000 1.009 137 I CA -0.773 60.552 61.300 0.041 0.000 1.111 137 I CB 1.270 39.265 38.000 -0.008 0.000 1.262 137 I HN 0.435 nan 8.210 nan 0.000 0.443 138 Y N 4.889 125.292 120.300 0.171 0.000 2.328 138 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 138 Y C 0.420 176.412 175.900 0.153 0.000 1.008 138 Y CA -0.916 57.264 58.100 0.134 0.000 1.129 138 Y CB 1.578 40.109 38.460 0.119 0.000 1.185 138 Y HN 0.546 nan 8.280 nan 0.000 0.476 139 A N 2.678 125.641 122.820 0.238 0.000 2.285 139 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 139 A C 0.044 177.753 177.584 0.209 0.000 1.266 139 A CA -0.056 52.095 52.037 0.190 0.000 0.832 139 A CB 0.327 19.387 19.000 0.100 0.000 1.163 139 A HN 0.913 nan 8.150 nan 0.000 0.499 140 G N 0.048 108.999 108.800 0.251 0.000 2.682 140 G HA2 0.568 4.528 3.960 -0.000 0.000 0.290 140 G HA3 0.568 4.528 3.960 -0.000 0.000 0.290 140 G C -1.999 173.080 174.900 0.299 0.000 1.425 140 G CA -0.484 44.764 45.100 0.246 0.000 0.807 140 G HN 1.041 nan 8.290 nan 0.000 0.482 141 Y N 0.916 121.278 120.300 0.103 0.000 2.457 141 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 141 Y C -1.506 174.386 175.900 -0.013 0.000 0.994 141 Y CA -0.887 57.217 58.100 0.007 0.000 1.031 141 Y CB 2.289 40.682 38.460 -0.112 0.000 1.246 141 Y HN 0.877 nan 8.280 nan 0.000 0.449 142 D N 2.273 122.172 120.400 -0.834 0.000 2.602 142 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 142 D C -0.908 174.919 176.300 -0.788 0.000 1.209 142 D CA -0.720 52.946 54.000 -0.556 0.000 0.831 142 D CB 1.180 41.843 40.800 -0.228 0.000 1.478 142 D HN 0.498 nan 8.370 nan 0.000 0.438 143 D N 0.188 120.350 120.400 -0.398 0.000 2.494 143 D HA -0.059 4.581 4.640 -0.000 0.000 0.249 143 D C 0.593 176.743 176.300 -0.251 0.000 1.223 143 D CA -0.093 53.746 54.000 -0.268 0.000 0.865 143 D CB 0.032 40.783 40.800 -0.083 0.000 0.974 143 D HN 0.521 nan 8.370 nan 0.000 0.491 144 R N -0.746 119.561 120.500 -0.322 0.000 2.531 144 R HA 0.315 4.655 4.340 -0.000 0.000 0.316 144 R C 0.448 176.420 176.300 -0.546 0.000 0.955 144 R CA 0.061 55.909 56.100 -0.419 0.000 1.120 144 R CB 0.827 30.841 30.300 -0.477 0.000 1.361 144 R HN 0.226 nan 8.270 nan 0.000 0.534 145 G N -0.608 108.053 108.800 -0.232 0.000 2.793 145 G HA2 0.163 4.123 3.960 -0.000 0.000 0.248 145 G HA3 0.163 4.123 3.960 -0.000 0.000 0.248 145 G C -1.503 173.283 174.900 -0.190 0.000 1.198 145 G CA -0.704 44.171 45.100 -0.375 0.000 0.865 145 G HN 0.031 nan 8.290 nan 0.000 0.534 146 Y N 1.623 122.082 120.300 0.265 0.000 2.717 146 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 146 Y C 1.083 177.050 175.900 0.112 0.000 1.217 146 Y CA 0.704 58.953 58.100 0.248 0.000 1.506 146 Y CB 0.392 38.988 38.460 0.227 0.000 1.268 146 Y HN 0.258 nan 8.280 nan 0.000 0.561 147 Q N 2.052 122.003 119.800 0.252 0.000 2.456 147 Q HA 0.694 5.034 4.340 -0.000 0.000 0.283 147 Q C -1.857 174.175 176.000 0.053 0.000 1.084 147 Q CA -1.295 54.547 55.803 0.065 0.000 0.801 147 Q CB 2.942 31.719 28.738 0.066 0.000 1.434 147 Q HN 0.512 nan 8.270 nan 0.000 0.419 148 L N 1.682 122.819 121.223 -0.143 0.000 2.439 148 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 148 L C -2.030 174.783 176.870 -0.096 0.000 0.972 148 L CA -0.155 54.685 54.840 -0.001 0.000 0.836 148 L CB 1.289 43.379 42.059 0.050 0.000 1.255 148 L HN 0.591 nan 8.230 nan 0.000 0.404 149 Y N 1.782 122.261 120.300 0.298 0.000 2.662 149 Y HA 0.831 5.381 4.550 -0.000 0.000 0.335 149 Y C 0.163 176.376 175.900 0.522 0.000 1.066 149 Y CA -0.736 57.591 58.100 0.379 0.000 1.116 149 Y CB 2.535 41.104 38.460 0.181 0.000 1.308 149 Y HN 0.480 nan 8.280 nan 0.000 0.502 150 T N 1.074 116.085 114.554 0.763 0.000 2.993 150 T HA 0.597 4.947 4.350 -0.000 0.000 0.312 150 T C -1.628 173.417 174.700 0.575 0.000 1.115 150 T CA -0.712 61.736 62.100 0.580 0.000 1.027 150 T CB 0.699 69.794 68.868 0.379 0.000 1.116 150 T HN 0.749 nan 8.240 nan 0.000 0.464 151 S N 3.144 119.157 115.700 0.520 0.000 2.546 151 S HA 0.843 5.313 4.470 -0.000 0.000 0.274 151 S C -0.890 173.875 174.600 0.275 0.000 1.121 151 S CA -0.959 57.500 58.200 0.430 0.000 0.887 151 S CB 1.619 65.120 63.200 0.502 0.000 1.094 151 S HN 0.933 nan 8.310 nan 0.000 0.474 152 N N 0.092 118.910 118.700 0.197 0.000 2.629 152 N HA 0.663 5.403 4.740 -0.000 0.000 0.279 152 N C -2.740 172.831 175.510 0.103 0.000 1.344 152 N CA -2.171 50.943 53.050 0.108 0.000 0.789 152 N CB 0.329 38.863 38.487 0.078 0.000 1.508 152 N HN 0.233 nan 8.380 nan 0.000 0.516 153 P HA -0.260 nan 4.420 nan 0.000 0.218 153 P C 1.052 178.405 177.300 0.088 0.000 1.150 153 P CA 1.985 65.137 63.100 0.086 0.000 0.841 153 P CB 0.004 31.743 31.700 0.066 0.000 0.784 154 S N -1.748 113.996 115.700 0.074 0.000 2.399 154 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 154 S C 1.746 176.393 174.600 0.079 0.000 1.022 154 S CA 1.243 59.481 58.200 0.063 0.000 0.983 154 S CB -1.422 61.812 63.200 0.058 0.000 0.803 154 S HN 0.318 nan 8.310 nan 0.000 0.480 155 G N 1.004 109.868 108.800 0.105 0.000 2.138 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 155 G C -0.251 174.741 174.900 0.153 0.000 0.998 155 G CA -0.000 45.170 45.100 0.118 0.000 0.668 155 G HN 0.696 nan 8.290 nan 0.000 0.516 156 N N -0.190 118.602 118.700 0.153 0.000 2.456 156 N HA 0.713 5.453 4.740 -0.000 0.000 0.296 156 N C -0.377 175.280 175.510 0.245 0.000 1.102 156 N CA -0.742 52.395 53.050 0.145 0.000 0.924 156 N CB 0.940 39.474 38.487 0.078 0.000 1.186 156 N HN 0.471 nan 8.380 nan 0.000 0.492 157 Y N -0.710 119.637 120.300 0.079 0.000 2.553 157 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 157 Y C -1.114 174.866 175.900 0.133 0.000 1.019 157 Y CA -0.842 57.335 58.100 0.128 0.000 1.032 157 Y CB 1.348 39.828 38.460 0.033 0.000 1.284 157 Y HN 0.402 nan 8.280 nan 0.000 0.466 158 T N -0.656 114.075 114.554 0.295 0.000 2.821 158 T HA 0.751 5.101 4.350 -0.000 0.000 0.306 158 T C -0.373 174.359 174.700 0.053 0.000 1.313 158 T CA -0.524 61.600 62.100 0.039 0.000 1.012 158 T CB 1.288 70.087 68.868 -0.115 0.000 1.298 158 T HN 1.286 nan 8.240 nan 0.000 0.502 159 G N -0.545 108.014 108.800 -0.403 0.000 2.410 159 G HA2 0.640 4.600 3.960 -0.000 0.000 0.330 159 G HA3 0.640 4.600 3.960 -0.000 0.000 0.330 159 G C -1.773 172.586 174.900 -0.902 0.000 1.142 159 G CA -0.941 43.816 45.100 -0.572 0.000 0.902 159 G HN 0.669 nan 8.290 nan 0.000 0.491 160 W N -0.388 120.791 121.300 -0.201 0.000 3.062 160 W HA 0.528 5.188 4.660 -0.000 0.000 0.336 160 W C 0.827 177.248 176.519 -0.163 0.000 1.224 160 W CA -0.873 56.383 57.345 -0.148 0.000 1.159 160 W CB 2.063 31.453 29.460 -0.117 0.000 1.454 160 W HN 0.448 nan 8.180 nan 0.000 0.569 161 K N 0.940 121.383 120.400 0.072 0.000 2.242 161 K HA 0.530 4.850 4.320 -0.000 0.000 0.200 161 K C 0.161 176.586 176.600 -0.292 0.000 1.050 161 K CA 0.653 56.886 56.287 -0.089 0.000 0.981 161 K CB 0.653 33.096 32.500 -0.095 0.000 0.795 161 K HN 0.328 nan 8.250 nan 0.000 0.477 162 A N 1.246 123.920 122.820 -0.243 0.000 2.555 162 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 162 A C -1.550 175.915 177.584 -0.198 0.000 1.060 162 A CA -0.637 51.230 52.037 -0.285 0.000 0.710 162 A CB 1.141 19.822 19.000 -0.532 0.000 1.282 162 A HN 0.146 nan 8.150 nan 0.000 0.399 163 I N 0.894 121.317 120.570 -0.244 0.000 3.149 163 I HA 0.730 4.900 4.170 -0.000 0.000 0.310 163 I C -0.720 175.207 176.117 -0.316 0.000 1.343 163 I CA -0.311 60.739 61.300 -0.417 0.000 0.955 163 I CB 2.402 39.898 38.000 -0.841 0.000 1.309 163 I HN 1.098 nan 8.210 nan 0.000 0.478 164 S N 3.260 118.756 115.700 -0.340 0.000 2.588 164 S HA 0.901 5.371 4.470 -0.000 0.000 0.275 164 S C -1.086 173.379 174.600 -0.225 0.000 1.130 164 S CA -0.505 57.556 58.200 -0.232 0.000 0.855 164 S CB 1.809 64.903 63.200 -0.177 0.000 1.116 164 S HN 0.990 nan 8.310 nan 0.000 0.472 165 V N -2.060 117.755 119.914 -0.165 0.000 3.114 165 V HA 1.019 5.139 4.120 -0.000 0.000 0.308 165 V C 0.487 176.511 176.094 -0.116 0.000 1.168 165 V CA 0.167 62.382 62.300 -0.141 0.000 1.015 165 V CB 0.696 32.442 31.823 -0.128 0.000 1.050 165 V HN 2.459 nan 8.190 nan 0.000 0.433 166 G N 1.176 109.912 108.800 -0.107 0.000 2.464 166 G HA2 0.399 4.359 3.960 -0.000 0.000 0.216 166 G HA3 0.399 4.359 3.960 -0.000 0.000 0.216 166 G C 0.266 175.114 174.900 -0.087 0.000 1.186 166 G CA -0.141 44.904 45.100 -0.092 0.000 1.010 166 G HN 2.438 nan 8.290 nan 0.000 0.585 167 A N 0.138 122.919 122.820 -0.065 0.000 2.425 167 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 167 A C 1.112 178.665 177.584 -0.051 0.000 1.084 167 A CA 0.998 53.004 52.037 -0.051 0.000 0.781 167 A CB -0.242 18.747 19.000 -0.018 0.000 1.019 167 A HN 1.893 nan 8.150 nan 0.000 0.490 168 N N 1.082 119.755 118.700 -0.046 0.000 2.714 168 N HA -0.197 4.543 4.740 -0.000 0.000 0.252 168 N C 1.022 176.499 175.510 -0.056 0.000 1.014 168 N CA 1.319 54.344 53.050 -0.041 0.000 0.735 168 N CB -1.919 36.552 38.487 -0.028 0.000 0.924 168 N HN 1.005 nan 8.380 nan 0.000 0.540 169 T N -4.158 110.352 114.554 -0.072 0.000 2.746 169 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 169 T C 1.875 176.525 174.700 -0.082 0.000 1.039 169 T CA 1.576 63.620 62.100 -0.093 0.000 1.142 169 T CB -0.185 68.615 68.868 -0.113 0.000 0.866 169 T HN 0.317 nan 8.240 nan 0.000 0.444 170 S N 1.738 117.401 115.700 -0.061 0.000 2.353 170 S HA -0.095 4.375 4.470 -0.000 0.000 0.222 170 S C 2.492 177.070 174.600 -0.037 0.000 1.035 170 S CA 1.576 59.748 58.200 -0.045 0.000 1.025 170 S CB -1.044 62.137 63.200 -0.031 0.000 0.902 170 S HN 0.734 nan 8.310 nan 0.000 0.440 171 A N 1.327 124.128 122.820 -0.032 0.000 1.883 171 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 171 A C 2.478 180.046 177.584 -0.028 0.000 1.186 171 A CA 2.090 54.113 52.037 -0.023 0.000 0.624 171 A CB -1.434 17.555 19.000 -0.018 0.000 0.822 171 A HN 0.787 nan 8.150 nan 0.000 0.444 172 A N -1.479 121.316 122.820 -0.041 0.000 1.898 172 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 172 A C 2.119 179.669 177.584 -0.057 0.000 1.181 172 A CA 1.993 54.001 52.037 -0.048 0.000 0.620 172 A CB -0.527 18.434 19.000 -0.065 0.000 0.819 172 A HN 0.460 nan 8.150 nan 0.000 0.442 173 Q N -0.337 119.417 119.800 -0.076 0.000 2.234 173 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 173 Q C 1.979 177.956 176.000 -0.039 0.000 0.980 173 Q CA 2.216 57.969 55.803 -0.084 0.000 0.869 173 Q CB -0.741 27.935 28.738 -0.104 0.000 0.912 173 Q HN 0.641 nan 8.270 nan 0.000 0.436 174 T N -0.100 114.440 114.554 -0.023 0.000 2.851 174 T HA 0.033 4.383 4.350 -0.000 0.000 0.262 174 T C 1.603 176.307 174.700 0.007 0.000 1.043 174 T CA 0.774 62.873 62.100 -0.003 0.000 1.140 174 T CB -0.076 68.791 68.868 -0.001 0.000 0.872 174 T HN 0.220 nan 8.240 nan 0.000 0.446 175 L N 0.603 121.827 121.223 0.002 0.000 2.191 175 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 175 L C 2.309 179.195 176.870 0.027 0.000 1.103 175 L CA 1.007 55.855 54.840 0.013 0.000 0.769 175 L CB -0.653 41.410 42.059 0.007 0.000 0.908 175 L HN 0.260 nan 8.230 nan 0.000 0.438 176 L N -0.735 120.496 121.223 0.014 0.000 2.068 176 L HA -0.156 4.184 4.340 -0.000 0.000 0.204 176 L C 2.559 179.474 176.870 0.074 0.000 1.076 176 L CA 0.940 55.797 54.840 0.029 0.000 0.753 176 L CB -0.434 41.602 42.059 -0.039 0.000 0.910 176 L HN 0.253 nan 8.230 nan 0.000 0.439 177 Q N -0.109 119.720 119.800 0.049 0.000 2.439 177 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 177 Q C 2.067 178.121 176.000 0.089 0.000 0.978 177 Q CA 1.166 57.016 55.803 0.078 0.000 0.897 177 Q CB 0.105 28.874 28.738 0.052 0.000 0.956 177 Q HN 0.483 nan 8.270 nan 0.000 0.483 178 M N -0.947 118.698 119.600 0.075 0.000 2.556 178 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 178 M C 0.142 176.483 176.300 0.068 0.000 1.163 178 M CA 1.042 56.379 55.300 0.061 0.000 1.186 178 M CB 0.716 33.341 32.600 0.041 0.000 1.321 178 M HN 0.013 nan 8.290 nan 0.000 0.485 179 D N -0.443 120.008 120.400 0.085 0.000 2.395 179 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 179 D C -0.723 175.641 176.300 0.108 0.000 1.110 179 D CA 0.025 54.071 54.000 0.076 0.000 0.835 179 D CB 0.146 40.983 40.800 0.063 0.000 0.965 179 D HN 0.272 nan 8.370 nan 0.000 0.505 180 Y N 3.037 123.347 120.300 0.018 0.000 2.304 180 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 180 Y C 0.034 175.947 175.900 0.021 0.000 1.123 180 Y CA -0.712 57.401 58.100 0.021 0.000 1.218 180 Y CB 0.654 39.129 38.460 0.026 0.000 1.207 180 Y HN -0.220 nan 8.280 nan 0.000 0.495 181 K N 3.747 123.662 120.400 -0.807 0.000 2.482 181 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 181 K C -0.465 175.680 176.600 -0.758 0.000 0.936 181 K CA -0.838 55.099 56.287 -0.584 0.000 0.791 181 K CB 1.933 34.279 32.500 -0.257 0.000 1.213 181 K HN 0.442 nan 8.250 nan 0.000 0.428 182 D N 2.430 122.551 120.400 -0.464 0.000 2.204 182 D HA -0.263 4.377 4.640 -0.000 0.000 0.189 182 D C 0.720 176.928 176.300 -0.154 0.000 1.006 182 D CA 2.605 56.468 54.000 -0.229 0.000 0.855 182 D CB -0.313 40.448 40.800 -0.066 0.000 0.946 182 D HN 0.915 nan 8.370 nan 0.000 0.448 183 D N -0.548 119.779 120.400 -0.122 0.000 2.370 183 D HA -0.050 4.590 4.640 -0.000 0.000 0.256 183 D C 0.845 177.101 176.300 -0.074 0.000 1.197 183 D CA 0.035 53.995 54.000 -0.066 0.000 0.922 183 D CB -0.450 40.322 40.800 -0.046 0.000 0.911 183 D HN 0.201 nan 8.370 nan 0.000 0.517 184 M N 0.095 119.621 119.600 -0.124 0.000 2.081 184 M HA 0.058 4.538 4.480 -0.000 0.000 0.259 184 M C 0.687 176.976 176.300 -0.020 0.000 1.274 184 M CA 0.409 55.660 55.300 -0.082 0.000 1.103 184 M CB 0.481 33.029 32.600 -0.087 0.000 1.349 184 M HN -0.045 nan 8.290 nan 0.000 0.435 185 K N -0.019 120.382 120.400 0.001 0.000 2.477 185 K HA 0.294 4.614 4.320 -0.000 0.000 0.255 185 K C 0.215 176.830 176.600 0.025 0.000 0.952 185 K CA -0.419 55.875 56.287 0.012 0.000 0.826 185 K CB 1.869 34.377 32.500 0.013 0.000 1.331 185 K HN 0.496 nan 8.250 nan 0.000 0.437 186 V N 2.405 122.330 119.914 0.018 0.000 2.250 186 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 186 V C 1.265 177.403 176.094 0.073 0.000 1.060 186 V CA 2.608 64.929 62.300 0.036 0.000 1.030 186 V CB -0.423 31.419 31.823 0.032 0.000 0.643 186 V HN 0.761 nan 8.190 nan 0.000 0.445 187 D N -0.226 120.213 120.400 0.066 0.000 2.149 187 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 187 D C 1.848 178.187 176.300 0.066 0.000 0.990 187 D CA 1.446 55.488 54.000 0.070 0.000 0.839 187 D CB -0.338 40.491 40.800 0.048 0.000 0.948 187 D HN 0.501 nan 8.370 nan 0.000 0.460 188 D N 0.092 120.523 120.400 0.053 0.000 2.097 188 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 188 D C 2.068 178.414 176.300 0.076 0.000 0.984 188 D CA 1.364 55.394 54.000 0.050 0.000 0.826 188 D CB -0.544 40.274 40.800 0.030 0.000 0.973 188 D HN 0.190 nan 8.370 nan 0.000 0.460 189 A N 0.998 123.873 122.820 0.091 0.000 1.877 189 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 189 A C 2.388 180.052 177.584 0.134 0.000 1.186 189 A CA 1.030 53.137 52.037 0.116 0.000 0.620 189 A CB -0.850 18.214 19.000 0.106 0.000 0.822 189 A HN 0.195 nan 8.150 nan 0.000 0.443 190 I N -0.691 119.976 120.570 0.162 0.000 2.145 190 I HA -0.343 3.827 4.170 -0.000 0.000 0.244 190 I C 2.608 178.839 176.117 0.189 0.000 1.075 190 I CA 2.145 63.597 61.300 0.254 0.000 1.332 190 I CB -0.507 37.621 38.000 0.213 0.000 1.033 190 I HN 0.524 nan 8.210 nan 0.000 0.410 191 E N 1.081 121.346 120.200 0.108 0.000 2.031 191 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 191 E C 2.387 179.036 176.600 0.082 0.000 0.994 191 E CA 1.163 57.605 56.400 0.071 0.000 0.800 191 E CB -0.069 29.661 29.700 0.050 0.000 0.752 191 E HN 0.419 nan 8.360 nan 0.000 0.447 192 L N 0.225 121.501 121.223 0.089 0.000 2.012 192 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 192 L C 2.434 179.353 176.870 0.082 0.000 1.073 192 L CA 1.473 56.363 54.840 0.083 0.000 0.748 192 L CB -0.436 41.684 42.059 0.102 0.000 0.891 192 L HN 0.245 nan 8.230 nan 0.000 0.431 193 A N 0.171 123.055 122.820 0.106 0.000 1.873 193 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 193 A C 2.143 179.802 177.584 0.124 0.000 1.193 193 A CA 1.985 54.081 52.037 0.097 0.000 0.629 193 A CB -0.926 18.148 19.000 0.124 0.000 0.826 193 A HN 0.494 nan 8.150 nan 0.000 0.447 194 L N -0.831 120.499 121.223 0.179 0.000 2.046 194 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 194 L C 2.652 179.566 176.870 0.073 0.000 1.077 194 L CA 1.468 56.388 54.840 0.134 0.000 0.747 194 L CB -0.504 41.600 42.059 0.074 0.000 0.896 194 L HN 0.279 nan 8.230 nan 0.000 0.432 195 K N -0.172 120.263 120.400 0.059 0.000 2.009 195 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 195 K C 2.108 178.728 176.600 0.033 0.000 1.049 195 K CA 1.953 58.264 56.287 0.040 0.000 0.929 195 K CB -0.980 31.542 32.500 0.037 0.000 0.714 195 K HN 0.322 nan 8.250 nan 0.000 0.440 196 T N 2.891 117.464 114.554 0.032 0.000 2.635 196 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 196 T C 2.130 176.836 174.700 0.010 0.000 1.040 196 T CA 1.362 63.472 62.100 0.015 0.000 1.156 196 T CB -0.386 68.484 68.868 0.004 0.000 0.863 196 T HN 0.104 nan 8.240 nan 0.000 0.430 197 L N 0.818 122.052 121.223 0.018 0.000 2.046 197 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 197 L C 2.932 179.812 176.870 0.016 0.000 1.077 197 L CA 1.205 56.052 54.840 0.013 0.000 0.747 197 L CB -0.695 41.381 42.059 0.029 0.000 0.896 197 L HN 0.297 nan 8.230 nan 0.000 0.432 198 S N -0.226 115.490 115.700 0.026 0.000 2.419 198 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 198 S C 1.795 176.403 174.600 0.014 0.000 1.019 198 S CA 1.463 59.676 58.200 0.022 0.000 0.982 198 S CB -0.033 63.182 63.200 0.025 0.000 0.789 198 S HN 0.382 nan 8.310 nan 0.000 0.490 199 K N 0.566 120.973 120.400 0.012 0.000 2.353 199 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 199 K C 0.786 177.388 176.600 0.002 0.000 1.031 199 K CA 0.473 56.765 56.287 0.007 0.000 1.079 199 K CB 0.737 33.242 32.500 0.008 0.000 0.857 199 K HN 0.528 nan 8.250 nan 0.000 0.535 203 D N -0.207 120.193 120.400 -0.001 0.000 2.503 203 D HA 0.334 4.974 4.640 -0.000 0.000 0.218 203 D C 0.856 177.155 176.300 -0.001 0.000 1.183 203 D CA 0.149 54.149 54.000 0.000 0.000 0.827 203 D CB 0.909 41.711 40.800 0.003 0.000 1.034 203 D HN 0.254 nan 8.370 nan 0.000 0.510 204 S N 0.066 115.765 115.700 -0.002 0.000 3.026 204 S HA 0.301 4.771 4.470 -0.000 0.000 0.169 204 S C -0.028 174.572 174.600 -0.001 0.000 0.680 204 S CA -0.161 58.037 58.200 -0.004 0.000 0.826 204 S CB 1.166 64.361 63.200 -0.007 0.000 0.779 204 S HN 0.048 nan 8.310 nan 0.000 0.664 205 L N 3.146 124.382 121.223 0.022 0.000 2.529 205 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 205 L C -0.731 176.165 176.870 0.044 0.000 0.997 205 L CA 0.019 54.874 54.840 0.026 0.000 0.885 205 L CB 0.903 42.979 42.059 0.030 0.000 1.185 205 L HN 0.451 nan 8.230 nan 0.000 0.442 206 T N -0.431 114.145 114.554 0.038 0.000 2.927 206 T HA 0.273 4.623 4.350 -0.000 0.000 0.281 206 T C 1.204 175.949 174.700 0.076 0.000 0.998 206 T CA -0.010 62.144 62.100 0.090 0.000 1.019 206 T CB 0.766 69.672 68.868 0.063 0.000 1.061 206 T HN 0.465 nan 8.240 nan 0.000 0.518 207 Y N 1.225 121.530 120.300 0.009 0.000 2.165 207 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 207 Y C 1.903 177.816 175.900 0.022 0.000 1.155 207 Y CA 1.565 59.675 58.100 0.016 0.000 1.164 207 Y CB -1.378 37.090 38.460 0.014 0.000 0.978 207 Y HN 0.702 nan 8.280 nan 0.000 0.513 208 D N 0.933 120.638 120.400 -1.157 0.000 2.411 208 D HA -0.209 4.431 4.640 -0.000 0.000 0.226 208 D C 0.836 176.948 176.300 -0.313 0.000 0.988 208 D CA 0.902 54.420 54.000 -0.804 0.000 0.938 208 D CB -0.390 39.927 40.800 -0.804 0.000 0.883 208 D HN 0.565 nan 8.370 nan 0.000 0.525 209 R N -0.493 119.892 120.500 -0.191 0.000 2.629 209 R HA 0.436 4.776 4.340 -0.000 0.000 0.408 209 R C -0.334 175.942 176.300 -0.039 0.000 1.057 209 R CA -0.222 55.821 56.100 -0.094 0.000 1.119 209 R CB 0.908 31.166 30.300 -0.070 0.000 1.403 209 R HN 0.090 nan 8.270 nan 0.000 0.576 210 L N 0.108 121.321 121.223 -0.017 0.000 2.376 210 L HA 0.499 4.839 4.340 -0.000 0.000 0.258 210 L C -0.669 176.234 176.870 0.056 0.000 1.013 210 L CA -0.856 54.009 54.840 0.043 0.000 0.822 210 L CB 2.807 44.934 42.059 0.113 0.000 1.388 210 L HN 0.013 nan 8.230 nan 0.000 0.413 211 E N 1.313 121.542 120.200 0.049 0.000 2.272 211 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 211 E C -1.791 174.813 176.600 0.007 0.000 0.877 211 E CA -0.544 55.866 56.400 0.016 0.000 0.755 211 E CB 3.205 32.861 29.700 -0.074 0.000 1.192 211 E HN 0.208 nan 8.360 nan 0.000 0.422 212 F N 1.204 121.039 119.950 -0.191 0.000 2.578 212 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 212 F C -0.960 174.520 175.800 -0.534 0.000 1.094 212 F CA -0.365 57.376 58.000 -0.432 0.000 0.923 212 F CB 2.021 40.627 39.000 -0.656 0.000 1.230 212 F HN 0.562 nan 8.300 nan 0.000 0.450 213 A N 1.795 124.249 122.820 -0.610 0.000 2.574 213 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 213 A C -1.152 176.288 177.584 -0.240 0.000 1.062 213 A CA -0.460 51.398 52.037 -0.298 0.000 0.686 213 A CB 1.612 20.511 19.000 -0.167 0.000 1.285 213 A HN 0.785 nan 8.150 nan 0.000 0.403 214 T N -1.240 113.335 114.554 0.035 0.000 2.912 214 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 214 T C -1.132 173.632 174.700 0.107 0.000 1.052 214 T CA -0.409 61.752 62.100 0.101 0.000 0.996 214 T CB 1.094 70.138 68.868 0.293 0.000 1.070 214 T HN 0.446 nan 8.240 nan 0.000 0.465 215 I N 2.773 123.397 120.570 0.089 0.000 2.428 215 I HA 0.450 4.620 4.170 -0.000 0.000 0.279 215 I C 0.748 176.971 176.117 0.177 0.000 1.040 215 I CA -0.425 60.959 61.300 0.140 0.000 1.171 215 I CB 0.806 38.924 38.000 0.196 0.000 1.312 215 I HN 0.590 nan 8.210 nan 0.000 0.470 216 R N 2.724 123.343 120.500 0.198 0.000 2.942 216 R HA 0.807 5.147 4.340 -0.000 0.000 0.212 216 R C 0.818 177.252 176.300 0.223 0.000 1.562 216 R CA -0.256 55.960 56.100 0.193 0.000 0.941 216 R CB 0.307 30.707 30.300 0.167 0.000 2.365 216 R HN 0.475 nan 8.270 nan 0.000 0.524 217 A N 0.058 122.889 122.820 0.018 0.000 1.995 217 A HA 0.056 4.376 4.320 -0.000 0.000 0.200 217 A C 1.162 178.745 177.584 -0.001 0.000 1.566 217 A CA 0.192 52.237 52.037 0.013 0.000 0.895 217 A CB -0.344 18.665 19.000 0.015 0.000 1.046 217 A HN 0.709 nan 8.150 nan 0.000 0.523 218 N N 0.594 119.287 118.700 -0.011 0.000 2.542 218 N HA 0.051 4.791 4.740 -0.000 0.000 0.234 218 N C 0.557 176.051 175.510 -0.027 0.000 1.257 218 N CA 0.583 53.622 53.050 -0.019 0.000 0.883 218 N CB -0.153 38.318 38.487 -0.026 0.000 1.197 218 N HN 0.565 nan 8.380 nan 0.000 0.488 219 E N -0.050 120.139 120.200 -0.018 0.000 3.401 219 E HA -0.371 3.979 4.350 -0.000 0.000 0.352 219 E C -1.059 175.524 176.600 -0.029 0.000 1.523 219 E CA 1.901 58.287 56.400 -0.024 0.000 1.794 219 E CB -0.439 29.270 29.700 0.016 0.000 1.792 219 E HN 0.375 nan 8.360 nan 0.000 0.471 220 Y N 0.189 120.507 120.300 0.031 0.000 2.365 220 Y HA 0.212 4.762 4.550 -0.000 0.000 0.327 220 Y C -1.620 174.332 175.900 0.087 0.000 1.356 220 Y CA -0.375 57.758 58.100 0.055 0.000 1.331 220 Y CB 0.270 38.755 38.460 0.043 0.000 1.298 220 Y HN 0.383 nan 8.280 nan 0.000 0.456 221 Q N 5.581 125.106 119.800 -0.460 0.000 2.243 221 Q HA 0.435 4.775 4.340 -0.000 0.000 0.252 221 Q C -1.152 174.440 176.000 -0.680 0.000 0.909 221 Q CA -0.830 54.751 55.803 -0.369 0.000 0.922 221 Q CB 1.875 30.504 28.738 -0.183 0.000 1.215 221 Q HN 0.478 nan 8.270 nan 0.000 0.427 222 K N 3.484 123.740 120.400 -0.240 0.000 2.579 222 K HA 0.373 4.693 4.320 -0.000 0.000 0.250 222 K C -1.333 175.405 176.600 0.230 0.000 0.952 222 K CA -0.386 55.879 56.287 -0.037 0.000 0.857 222 K CB 0.824 33.453 32.500 0.215 0.000 1.123 222 K HN 0.601 nan 8.250 nan 0.000 0.433 223 I N 6.015 126.683 120.570 0.163 0.000 2.291 223 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 223 I C 0.022 176.357 176.117 0.364 0.000 1.050 223 I CA -0.642 60.778 61.300 0.199 0.000 1.245 223 I CB 0.305 38.343 38.000 0.065 0.000 1.405 223 I HN 0.472 nan 8.210 nan 0.000 0.478 224 F N 5.610 125.616 119.950 0.094 0.000 2.602 224 F HA 0.042 4.569 4.527 -0.000 0.000 0.367 224 F C 1.067 176.914 175.800 0.079 0.000 1.126 224 F CA -0.416 57.645 58.000 0.102 0.000 1.321 224 F CB 0.418 39.505 39.000 0.144 0.000 1.094 224 F HN 0.406 nan 8.300 nan 0.000 0.594 225 K N 4.217 124.750 120.400 0.221 0.000 2.098 225 K HA 0.175 4.495 4.320 -0.000 0.000 0.257 225 K C -1.823 174.875 176.600 0.165 0.000 0.999 225 K CA -1.511 54.863 56.287 0.145 0.000 0.924 225 K CB 0.554 33.103 32.500 0.081 0.000 1.028 225 K HN 0.191 nan 8.250 nan 0.000 0.466 226 P HA -0.289 nan 4.420 nan 0.000 0.217 226 P C 1.290 178.697 177.300 0.178 0.000 1.162 226 P CA 1.465 64.713 63.100 0.246 0.000 0.901 226 P CB 0.231 32.084 31.700 0.255 0.000 0.793 227 Q N 0.148 119.984 119.800 0.061 0.000 2.135 227 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 227 Q C 1.948 177.922 176.000 -0.043 0.000 0.981 227 Q CA 1.818 57.590 55.803 -0.050 0.000 0.856 227 Q CB -0.815 27.897 28.738 -0.044 0.000 0.902 227 Q HN 0.338 nan 8.270 nan 0.000 0.425 228 E N -0.528 119.676 120.200 0.007 0.000 2.150 228 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 228 E C 1.879 178.514 176.600 0.058 0.000 0.985 228 E CA 1.137 57.526 56.400 -0.018 0.000 0.814 228 E CB -0.080 29.570 29.700 -0.082 0.000 0.752 228 E HN 0.474 nan 8.360 nan 0.000 0.466 229 I N 1.058 121.714 120.570 0.143 0.000 2.500 229 I HA -0.189 3.981 4.170 -0.000 0.000 0.252 229 I C 2.539 178.686 176.117 0.051 0.000 1.142 229 I CA 0.758 62.135 61.300 0.129 0.000 1.451 229 I CB -0.171 37.948 38.000 0.198 0.000 1.093 229 I HN 0.004 nan 8.210 nan 0.000 0.430 230 K N 1.197 121.595 120.400 -0.004 0.000 2.057 230 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 230 K C 1.516 178.052 176.600 -0.107 0.000 1.049 230 K CA 1.704 57.901 56.287 -0.149 0.000 0.931 230 K CB 0.064 32.280 32.500 -0.473 0.000 0.714 230 K HN 0.206 nan 8.250 nan 0.000 0.440 231 D N 1.112 121.458 120.400 -0.090 0.000 2.077 231 D HA -0.184 4.457 4.640 -0.000 0.000 0.197 231 D C 1.834 178.096 176.300 -0.063 0.000 0.983 231 D CA 0.989 54.943 54.000 -0.077 0.000 0.841 231 D CB -0.508 40.246 40.800 -0.076 0.000 0.992 231 D HN 0.200 nan 8.370 nan 0.000 0.450 232 I N 0.656 121.191 120.570 -0.059 0.000 2.479 232 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 232 I C 1.801 177.867 176.117 -0.084 0.000 1.165 232 I CA 0.863 62.120 61.300 -0.072 0.000 1.422 232 I CB -0.162 37.783 38.000 -0.090 0.000 1.087 232 I HN -0.064 nan 8.210 nan 0.000 0.441 233 L N -0.990 120.191 121.223 -0.069 0.000 2.179 233 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 233 L C 2.341 179.194 176.870 -0.029 0.000 1.096 233 L CA 1.191 56.004 54.840 -0.045 0.000 0.779 233 L CB -0.429 41.626 42.059 -0.007 0.000 0.922 233 L HN 0.100 nan 8.230 nan 0.000 0.443 234 V N -0.670 119.222 119.914 -0.036 0.000 2.407 234 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 234 V C 2.477 178.556 176.094 -0.026 0.000 1.041 234 V CA 1.083 63.365 62.300 -0.030 0.000 1.040 234 V CB -0.497 31.302 31.823 -0.040 0.000 0.671 234 V HN 0.347 nan 8.190 nan 0.000 0.455 235 K N 0.905 121.286 120.400 -0.030 0.000 2.057 235 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 235 K C 2.087 178.676 176.600 -0.017 0.000 1.049 235 K CA 1.863 58.136 56.287 -0.024 0.000 0.931 235 K CB -1.552 30.932 32.500 -0.026 0.000 0.714 235 K HN 0.674 nan 8.250 nan 0.000 0.440 236 T N -1.448 113.094 114.554 -0.020 0.000 3.155 236 T HA 0.127 4.477 4.350 -0.000 0.000 0.264 236 T C 1.069 175.765 174.700 -0.005 0.000 1.160 236 T CA 0.567 62.660 62.100 -0.011 0.000 1.075 236 T CB -0.544 68.314 68.868 -0.017 0.000 0.921 236 T HN 0.387 nan 8.240 nan 0.000 0.533 237 G N 1.488 110.283 108.800 -0.008 0.000 2.401 237 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.283 237 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.283 237 G C 0.271 175.171 174.900 0.000 0.000 1.117 237 G CA 0.023 45.121 45.100 -0.004 0.000 1.051 237 G HN 0.554 nan 8.290 nan 0.000 0.510 238 I N -0.129 120.441 120.570 -0.000 0.000 4.390 238 I HA 0.068 4.238 4.170 -0.000 0.000 0.334 238 I C 1.370 177.493 176.117 0.010 0.000 1.379 238 I CA 0.725 62.029 61.300 0.007 0.000 1.197 238 I CB -0.917 37.089 38.000 0.011 0.000 1.396 238 I HN 0.363 nan 8.210 nan 0.000 0.511 239 T N 0.000 114.555 114.554 0.002 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 239 T CB 0.000 68.869 68.868 0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658