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 2vo2_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKSYPTVSAD YQKAVEKAKK KLRGFIAEKR CAPLMLRLAA HSAGTFDKGT DATA SEQUENCE KTGGPFGTIK HPAELAHSAN NGLDIAVRLL EPLKAEFPIL SYADFYQLAG DATA SEQUENCE VVAVEVTGGP EVPFHPGRED KPEPPPEGRL PDATKGSDHL RDVFGKAMGL DATA SEQUENCE TDQDIVALSG GHTIGAAHKE RSGFEGPWTS NPLIFDNSYF TELLSGEKEG DATA SEQUENCE LLQLPSDKAL LSDPVFRPLV DKYAADEDAF FADYAEAHQK LSELGFAD 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.756 174.900 -0.240 0.000 0.946 2 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 3 K N 0.783 120.973 120.400 -0.350 0.000 2.138 3 K HA 0.639 4.959 4.320 -0.001 0.000 0.263 3 K C -0.721 175.455 176.600 -0.705 0.000 0.965 3 K CA -0.570 55.321 56.287 -0.661 0.000 0.868 3 K CB 2.048 33.936 32.500 -1.020 0.000 1.083 3 K HN 0.105 nan 8.250 nan 0.000 0.443 4 S N 3.538 118.798 115.700 -0.733 0.000 2.542 4 S HA 0.327 4.796 4.470 -0.001 0.000 0.245 4 S C -1.087 173.173 174.600 -0.567 0.000 1.325 4 S CA -0.716 57.180 58.200 -0.508 0.000 1.176 4 S CB -0.172 62.847 63.200 -0.303 0.000 1.045 4 S HN 0.354 nan 8.310 nan 0.000 0.481 5 Y N 3.561 123.668 120.300 -0.320 0.000 2.411 5 Y HA 0.366 4.915 4.550 -0.001 0.000 0.333 5 Y C -1.582 174.202 175.900 -0.193 0.000 1.186 5 Y CA -1.597 56.295 58.100 -0.347 0.000 1.381 5 Y CB -0.104 38.169 38.460 -0.311 0.000 1.273 5 Y HN 0.477 nan 8.280 nan 0.000 0.546 6 P HA 0.121 nan 4.420 nan 0.000 0.274 6 P C -0.517 176.797 177.300 0.024 0.000 1.237 6 P CA -0.685 62.420 63.100 0.007 0.000 0.793 6 P CB 0.474 32.198 31.700 0.039 0.000 0.977 7 T N -1.379 113.176 114.554 0.002 0.000 2.884 7 T HA 0.487 4.836 4.350 -0.001 0.000 0.298 7 T C 0.278 174.958 174.700 -0.033 0.000 0.998 7 T CA -0.600 61.499 62.100 -0.001 0.000 1.124 7 T CB 0.239 69.109 68.868 0.004 0.000 0.931 7 T HN 0.354 nan 8.240 nan 0.000 0.531 8 V N 0.216 120.103 119.914 -0.045 0.000 2.960 8 V HA 0.867 4.987 4.120 -0.001 0.000 0.315 8 V C 0.276 176.383 176.094 0.021 0.000 1.087 8 V CA -0.942 61.305 62.300 -0.089 0.000 0.982 8 V CB 1.479 33.114 31.823 -0.312 0.000 1.039 8 V HN 1.232 nan 8.190 nan 0.000 0.437 9 S N 2.003 117.750 115.700 0.078 0.000 2.600 9 S HA 0.561 5.030 4.470 -0.001 0.000 0.265 9 S C 1.427 176.103 174.600 0.127 0.000 1.325 9 S CA 0.106 58.367 58.200 0.101 0.000 1.002 9 S CB 1.147 64.418 63.200 0.118 0.000 0.921 9 S HN 1.991 nan 8.310 nan 0.000 0.554 10 A N 1.327 124.202 122.820 0.091 0.000 1.908 10 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 10 A C 1.792 179.434 177.584 0.097 0.000 1.181 10 A CA 1.930 54.017 52.037 0.082 0.000 0.627 10 A CB -1.195 17.839 19.000 0.056 0.000 0.818 10 A HN 0.890 nan 8.150 nan 0.000 0.445 11 D N -1.854 118.604 120.400 0.098 0.000 2.144 11 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 11 D C 1.646 178.009 176.300 0.105 0.000 0.984 11 D CA 1.308 55.360 54.000 0.085 0.000 0.834 11 D CB -0.437 40.405 40.800 0.069 0.000 0.955 11 D HN 0.572 nan 8.370 nan 0.000 0.465 12 Y N 1.278 121.606 120.300 0.048 0.000 2.097 12 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 12 Y C 2.477 178.409 175.900 0.053 0.000 1.152 12 Y CA 1.867 60.000 58.100 0.055 0.000 1.136 12 Y CB -0.285 38.210 38.460 0.058 0.000 0.975 12 Y HN -0.107 nan 8.280 nan 0.000 0.498 13 Q N 0.621 120.591 119.800 0.283 0.000 2.167 13 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 13 Q C 2.046 178.099 176.000 0.089 0.000 0.970 13 Q CA 1.788 57.702 55.803 0.185 0.000 0.855 13 Q CB -0.187 28.631 28.738 0.132 0.000 0.911 13 Q HN 0.406 nan 8.270 nan 0.000 0.438 14 K N -0.629 119.814 120.400 0.071 0.000 2.026 14 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 14 K C 1.985 178.602 176.600 0.029 0.000 1.048 14 K CA 1.267 57.581 56.287 0.044 0.000 0.929 14 K CB -0.301 32.228 32.500 0.049 0.000 0.713 14 K HN 0.290 nan 8.250 nan 0.000 0.439 15 A N 0.748 123.577 122.820 0.014 0.000 1.933 15 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 15 A C 2.305 179.764 177.584 -0.209 0.000 1.175 15 A CA 1.441 53.473 52.037 -0.008 0.000 0.628 15 A CB -0.629 18.352 19.000 -0.032 0.000 0.814 15 A HN 0.089 nan 8.150 nan 0.000 0.444 16 V N 0.276 120.106 119.914 -0.141 0.000 2.287 16 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 16 V C 2.613 178.585 176.094 -0.203 0.000 1.053 16 V CA 2.198 64.405 62.300 -0.155 0.000 1.027 16 V CB -0.744 31.120 31.823 0.068 0.000 0.646 16 V HN 0.510 nan 8.190 nan 0.000 0.447 17 E N 0.335 120.471 120.200 -0.106 0.000 2.058 17 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 17 E C 2.260 178.789 176.600 -0.119 0.000 0.997 17 E CA 1.350 57.691 56.400 -0.098 0.000 0.801 17 E CB -0.292 29.385 29.700 -0.040 0.000 0.746 17 E HN 0.584 nan 8.360 nan 0.000 0.450 18 K N 0.290 120.635 120.400 -0.091 0.000 2.097 18 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 18 K C 2.149 178.644 176.600 -0.174 0.000 1.050 18 K CA 0.950 57.228 56.287 -0.016 0.000 0.938 18 K CB -0.086 32.534 32.500 0.200 0.000 0.718 18 K HN 0.037 nan 8.250 nan 0.000 0.442 19 A N 1.967 124.386 122.820 -0.669 0.000 1.933 19 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 19 A C 2.055 179.368 177.584 -0.452 0.000 1.175 19 A CA 1.672 53.129 52.037 -0.967 0.000 0.628 19 A CB -0.356 17.963 19.000 -1.135 0.000 0.814 19 A HN 0.230 nan 8.150 nan 0.000 0.444 20 K N -0.029 120.145 120.400 -0.376 0.000 2.057 20 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 20 K C 1.996 178.482 176.600 -0.190 0.000 1.049 20 K CA 1.806 57.907 56.287 -0.309 0.000 0.931 20 K CB -0.165 32.168 32.500 -0.279 0.000 0.714 20 K HN 0.467 nan 8.250 nan 0.000 0.440 21 K N 0.275 120.599 120.400 -0.126 0.000 2.025 21 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 21 K C 2.161 178.755 176.600 -0.010 0.000 1.049 21 K CA 1.127 57.380 56.287 -0.056 0.000 0.933 21 K CB 0.018 32.502 32.500 -0.027 0.000 0.714 21 K HN 0.029 nan 8.250 nan 0.000 0.438 22 K N 1.198 121.613 120.400 0.024 0.000 2.032 22 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 22 K C 2.208 178.867 176.600 0.098 0.000 1.048 22 K CA 1.192 57.539 56.287 0.100 0.000 0.927 22 K CB -0.486 32.144 32.500 0.216 0.000 0.712 22 K HN 0.153 nan 8.250 nan 0.000 0.441 23 L N 0.624 121.848 121.223 0.001 0.000 2.081 23 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 23 L C 2.695 179.578 176.870 0.022 0.000 1.080 23 L CA 1.383 56.216 54.840 -0.011 0.000 0.754 23 L CB -0.356 41.571 42.059 -0.221 0.000 0.893 23 L HN 0.191 nan 8.230 nan 0.000 0.433 24 R N -0.422 120.063 120.500 -0.025 0.000 2.070 24 R HA -0.125 4.215 4.340 -0.001 0.000 0.233 24 R C 2.406 178.712 176.300 0.010 0.000 1.137 24 R CA 1.418 57.502 56.100 -0.026 0.000 0.945 24 R CB -0.881 29.392 30.300 -0.045 0.000 0.845 24 R HN 0.443 nan 8.270 nan 0.000 0.430 25 G N 0.593 109.417 108.800 0.039 0.000 2.459 25 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 25 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 25 G C 1.250 176.193 174.900 0.073 0.000 1.183 25 G CA 0.680 45.812 45.100 0.052 0.000 0.776 25 G HN 0.264 nan 8.290 nan 0.000 0.552 26 F N 1.392 121.346 119.950 0.008 0.000 2.069 26 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 26 F C 2.523 178.328 175.800 0.008 0.000 1.113 26 F CA 1.418 59.430 58.000 0.020 0.000 1.214 26 F CB -0.297 38.728 39.000 0.043 0.000 0.978 26 F HN 0.107 nan 8.300 nan 0.000 0.474 27 I N 0.132 120.691 120.570 -0.017 0.000 2.226 27 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 27 I C 2.685 178.718 176.117 -0.140 0.000 1.100 27 I CA 1.152 62.389 61.300 -0.104 0.000 1.374 27 I CB -0.940 37.068 38.000 0.013 0.000 1.057 27 I HN 0.264 nan 8.210 nan 0.000 0.413 28 A N 0.294 123.060 122.820 -0.089 0.000 1.865 28 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 28 A C 2.365 179.887 177.584 -0.103 0.000 1.191 28 A CA 1.959 53.952 52.037 -0.074 0.000 0.623 28 A CB -0.630 18.344 19.000 -0.042 0.000 0.826 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 E N -0.096 120.022 120.200 -0.136 0.000 2.077 29 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 29 E C 1.853 178.336 176.600 -0.195 0.000 0.989 29 E CA 1.704 58.019 56.400 -0.142 0.000 0.800 29 E CB -0.148 29.475 29.700 -0.129 0.000 0.746 29 E HN 0.428 nan 8.360 nan 0.000 0.452 30 K N 0.619 120.813 120.400 -0.344 0.000 2.418 30 K HA 0.028 4.348 4.320 -0.001 0.000 0.195 30 K C 0.086 176.572 176.600 -0.190 0.000 1.035 30 K CA 0.353 56.432 56.287 -0.348 0.000 1.003 30 K CB -0.042 32.048 32.500 -0.684 0.000 0.793 30 K HN 0.091 nan 8.250 nan 0.000 0.494 31 R N -1.280 119.133 120.500 -0.145 0.000 3.531 31 R HA -0.183 4.157 4.340 -0.001 0.000 0.280 31 R C 0.245 176.516 176.300 -0.048 0.000 1.130 31 R CA 0.697 56.754 56.100 -0.072 0.000 0.757 31 R CB -3.339 26.936 30.300 -0.042 0.000 1.218 31 R HN 0.493 nan 8.270 nan 0.000 0.454 32 C N -3.812 115.447 119.300 -0.068 0.000 2.994 32 C HA 0.679 5.139 4.460 -0.001 0.000 0.284 32 C C 2.338 177.330 174.990 0.003 0.000 1.404 32 C CA -0.213 58.791 59.018 -0.024 0.000 1.775 32 C CB 0.145 27.868 27.740 -0.028 0.000 2.458 32 C HN 0.571 nan 8.230 nan 0.000 0.593 33 A N 2.903 125.723 122.820 0.000 0.000 1.903 33 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 33 A C 0.155 177.762 177.584 0.038 0.000 1.191 33 A CA 2.485 54.532 52.037 0.016 0.000 0.638 33 A CB -1.731 17.279 19.000 0.017 0.000 0.823 33 A HN 0.547 nan 8.150 nan 0.000 0.451 34 P HA -0.121 nan 4.420 nan 0.000 0.215 34 P C 1.660 178.989 177.300 0.048 0.000 1.157 34 P CA 0.870 64.012 63.100 0.070 0.000 0.863 34 P CB -0.103 31.657 31.700 0.100 0.000 0.787 35 L N -1.631 119.617 121.223 0.041 0.000 2.083 35 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 35 L C 2.123 178.983 176.870 -0.016 0.000 1.083 35 L CA 2.021 56.866 54.840 0.009 0.000 0.752 35 L CB -1.092 40.972 42.059 0.008 0.000 0.899 35 L HN -0.115 nan 8.230 nan 0.000 0.433 36 M N -1.453 118.148 119.600 0.002 0.000 2.132 36 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 36 M C 2.246 178.542 176.300 -0.007 0.000 1.065 36 M CA 1.446 56.742 55.300 -0.006 0.000 1.122 36 M CB -1.435 31.174 32.600 0.016 0.000 1.365 36 M HN 0.358 nan 8.290 nan 0.000 0.411 37 L N 0.513 121.746 121.223 0.017 0.000 1.994 37 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 37 L C 2.605 179.475 176.870 -0.000 0.000 1.071 37 L CA 1.942 56.805 54.840 0.039 0.000 0.745 37 L CB -0.845 41.266 42.059 0.086 0.000 0.892 37 L HN 0.254 nan 8.230 nan 0.000 0.431 38 R N -0.741 119.731 120.500 -0.047 0.000 2.112 38 R HA -0.259 4.080 4.340 -0.001 0.000 0.242 38 R C 2.378 178.607 176.300 -0.119 0.000 1.137 38 R CA 2.408 58.401 56.100 -0.178 0.000 0.944 38 R CB -0.762 29.370 30.300 -0.280 0.000 0.857 38 R HN 0.453 nan 8.270 nan 0.000 0.435 39 L N 0.634 121.801 121.223 -0.093 0.000 1.990 39 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 39 L C 2.334 179.179 176.870 -0.041 0.000 1.072 39 L CA 2.484 57.267 54.840 -0.095 0.000 0.755 39 L CB -0.757 41.193 42.059 -0.181 0.000 0.889 39 L HN 0.320 nan 8.230 nan 0.000 0.432 40 A N -0.725 122.085 122.820 -0.017 0.000 1.858 40 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 40 A C 2.400 179.987 177.584 0.006 0.000 1.190 40 A CA 2.171 54.221 52.037 0.022 0.000 0.617 40 A CB -1.270 17.756 19.000 0.043 0.000 0.827 40 A HN 0.627 nan 8.150 nan 0.000 0.443 41 A N -1.545 121.274 122.820 -0.001 0.000 1.874 41 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 41 A C 2.019 179.659 177.584 0.092 0.000 1.189 41 A CA 1.266 53.300 52.037 -0.005 0.000 0.615 41 A CB -0.959 18.032 19.000 -0.014 0.000 0.830 41 A HN 0.703 nan 8.150 nan 0.000 0.443 42 H N 0.105 119.165 119.070 -0.017 0.000 2.352 42 H HA -0.129 4.426 4.556 -0.000 0.000 0.299 42 H C 2.705 178.031 175.328 -0.003 0.000 1.097 42 H CA 1.667 57.718 56.048 0.005 0.000 1.311 42 H CB 0.130 29.915 29.762 0.038 0.000 1.377 42 H HN 0.689 nan 8.280 nan 0.000 0.504 43 S N 0.632 116.404 115.700 0.120 0.000 2.406 43 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 43 S C 2.351 176.972 174.600 0.035 0.000 1.020 43 S CA 0.588 58.829 58.200 0.068 0.000 0.965 43 S CB -0.092 63.142 63.200 0.057 0.000 0.798 43 S HN 0.408 nan 8.310 nan 0.000 0.488 44 A N 1.438 124.259 122.820 0.003 0.000 2.015 44 A HA 0.266 4.586 4.320 -0.001 0.000 0.219 44 A C 2.184 179.765 177.584 -0.005 0.000 1.163 44 A CA 1.212 53.227 52.037 -0.037 0.000 0.646 44 A CB -1.436 17.521 19.000 -0.072 0.000 0.806 44 A HN 0.695 nan 8.150 nan 0.000 0.448 45 G N -0.566 108.212 108.800 -0.037 0.000 2.956 45 G HA2 0.091 4.051 3.960 -0.001 0.000 0.207 45 G HA3 0.091 4.051 3.960 -0.001 0.000 0.207 45 G C 1.166 176.024 174.900 -0.070 0.000 1.162 45 G CA 1.209 46.238 45.100 -0.118 0.000 0.796 45 G HN 0.630 nan 8.290 nan 0.000 0.527 46 T N -2.451 112.120 114.554 0.028 0.000 3.129 46 T HA 0.227 4.577 4.350 -0.001 0.000 0.251 46 T C 0.550 175.313 174.700 0.105 0.000 1.117 46 T CA -0.681 61.453 62.100 0.057 0.000 1.034 46 T CB -0.260 68.665 68.868 0.095 0.000 0.968 46 T HN 0.031 nan 8.240 nan 0.000 0.526 47 F N 3.140 123.086 119.950 -0.006 0.000 2.495 47 F HA 0.425 4.951 4.527 -0.001 0.000 0.365 47 F C -0.066 175.740 175.800 0.010 0.000 1.090 47 F CA -1.448 56.574 58.000 0.036 0.000 1.235 47 F CB 0.538 39.569 39.000 0.051 0.000 1.119 47 F HN 0.074 nan 8.300 nan 0.000 0.562 48 D N 5.287 125.218 120.400 -0.783 0.000 2.440 48 D HA 0.171 4.811 4.640 -0.001 0.000 0.239 48 D C 0.739 176.481 176.300 -0.931 0.000 1.084 48 D CA -0.546 53.088 54.000 -0.609 0.000 0.843 48 D CB 1.005 41.622 40.800 -0.305 0.000 1.097 48 D HN 0.621 nan 8.370 nan 0.000 0.531 49 K N 2.576 122.608 120.400 -0.614 0.000 2.097 49 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 49 K C 1.689 178.191 176.600 -0.164 0.000 1.050 49 K CA 1.206 57.310 56.287 -0.305 0.000 0.938 49 K CB -0.309 32.257 32.500 0.110 0.000 0.718 49 K HN 0.422 nan 8.250 nan 0.000 0.442 50 G N 1.498 110.214 108.800 -0.139 0.000 2.446 50 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 50 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 50 G C 1.676 176.524 174.900 -0.087 0.000 1.168 50 G CA 1.699 46.750 45.100 -0.081 0.000 0.771 50 G HN 0.595 nan 8.290 nan 0.000 0.551 51 T N -2.239 112.234 114.554 -0.135 0.000 3.086 51 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 51 T C 0.940 175.575 174.700 -0.108 0.000 1.074 51 T CA 0.517 62.554 62.100 -0.105 0.000 0.988 51 T CB -0.122 68.690 68.868 -0.094 0.000 0.988 51 T HN 0.415 nan 8.240 nan 0.000 0.530 52 K N 2.214 122.510 120.400 -0.172 0.000 3.156 52 K HA -0.157 4.162 4.320 -0.001 0.000 0.266 52 K C -0.115 176.468 176.600 -0.028 0.000 0.966 52 K CA 0.806 57.050 56.287 -0.071 0.000 0.719 52 K CB -2.521 30.034 32.500 0.092 0.000 1.333 52 K HN 0.802 nan 8.250 nan 0.000 0.468 53 T N -2.958 111.498 114.554 -0.163 0.000 2.942 53 T HA 0.735 5.084 4.350 -0.001 0.000 0.289 53 T C 0.819 175.548 174.700 0.049 0.000 1.044 53 T CA -0.233 61.849 62.100 -0.031 0.000 1.023 53 T CB 2.391 71.232 68.868 -0.046 0.000 1.123 53 T HN 0.706 nan 8.240 nan 0.000 0.512 54 G N 0.165 109.064 108.800 0.164 0.000 2.601 54 G HA2 0.331 4.290 3.960 -0.001 0.000 0.252 54 G HA3 0.331 4.290 3.960 -0.001 0.000 0.252 54 G C 0.470 175.701 174.900 0.552 0.000 1.294 54 G CA 0.311 45.570 45.100 0.265 0.000 0.912 54 G HN 2.795 nan 8.290 nan 0.000 0.574 55 G N -2.275 106.783 108.800 0.429 0.000 2.610 55 G HA2 0.289 4.248 3.960 -0.001 0.000 0.304 55 G HA3 0.289 4.248 3.960 -0.001 0.000 0.304 55 G C -2.075 172.821 174.900 -0.007 0.000 1.309 55 G CA 0.570 45.864 45.100 0.322 0.000 0.906 55 G HN 1.462 nan 8.290 nan 0.000 0.521 56 P HA 0.325 nan 4.420 nan 0.000 0.238 56 P C -0.137 176.741 177.300 -0.702 0.000 1.714 56 P CA 0.267 63.066 63.100 -0.501 0.000 0.908 56 P CB -0.872 30.542 31.700 -0.478 0.000 1.893 57 F N -0.086 119.890 119.950 0.043 0.000 2.772 57 F HA 0.402 4.929 4.527 -0.001 0.000 0.302 57 F C 1.778 177.590 175.800 0.019 0.000 1.136 57 F CA -0.233 57.781 58.000 0.023 0.000 1.322 57 F CB -0.206 38.815 39.000 0.035 0.000 0.967 57 F HN 0.208 nan 8.300 nan 0.000 0.513 58 G N 0.465 109.340 108.800 0.126 0.000 2.155 58 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.257 58 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.257 58 G C 1.255 176.148 174.900 -0.011 0.000 0.983 58 G CA 0.946 46.117 45.100 0.118 0.000 0.676 58 G HN 0.458 nan 8.290 nan 0.000 0.528 59 T N -1.803 112.686 114.554 -0.110 0.000 2.995 59 T HA 0.096 4.445 4.350 -0.001 0.000 0.269 59 T C 2.219 176.709 174.700 -0.351 0.000 1.091 59 T CA 1.313 63.115 62.100 -0.497 0.000 1.128 59 T CB -0.005 68.699 68.868 -0.274 0.000 0.891 59 T HN 0.594 nan 8.240 nan 0.000 0.492 60 I N 1.581 122.112 120.570 -0.065 0.000 2.700 60 I HA 0.026 4.196 4.170 -0.001 0.000 0.261 60 I C 2.251 178.395 176.117 0.044 0.000 1.219 60 I CA 0.853 62.151 61.300 -0.003 0.000 1.463 60 I CB -0.453 37.565 38.000 0.031 0.000 1.092 60 I HN 0.201 nan 8.210 nan 0.000 0.452 61 K N -0.026 120.452 120.400 0.130 0.000 2.147 61 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 61 K C 0.382 177.070 176.600 0.147 0.000 1.049 61 K CA 0.635 57.013 56.287 0.151 0.000 0.936 61 K CB -0.292 32.244 32.500 0.061 0.000 0.722 61 K HN 0.468 nan 8.250 nan 0.000 0.446 62 H N 1.318 120.369 119.070 -0.032 0.000 2.975 62 H HA -0.009 4.547 4.556 -0.000 0.000 0.303 62 H C -1.896 173.400 175.328 -0.053 0.000 1.023 62 H CA -1.683 54.337 56.048 -0.046 0.000 1.473 62 H CB 1.038 30.779 29.762 -0.036 0.000 1.498 62 H HN 0.141 nan 8.280 nan 0.000 0.549 63 P HA -0.270 nan 4.420 nan 0.000 0.217 63 P C 1.368 178.670 177.300 0.004 0.000 1.151 63 P CA 1.760 64.870 63.100 0.016 0.000 0.849 63 P CB 0.184 31.884 31.700 0.001 0.000 0.787 64 A N -0.452 122.382 122.820 0.022 0.000 1.940 64 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 64 A C 2.287 179.776 177.584 -0.160 0.000 1.176 64 A CA 1.879 53.920 52.037 0.008 0.000 0.631 64 A CB -1.137 17.901 19.000 0.064 0.000 0.814 64 A HN 0.231 nan 8.150 nan 0.000 0.446 65 E N -0.496 119.563 120.200 -0.236 0.000 2.170 65 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 65 E C 1.824 178.145 176.600 -0.466 0.000 0.981 65 E CA 0.251 56.281 56.400 -0.617 0.000 0.830 65 E CB -0.101 29.426 29.700 -0.288 0.000 0.775 65 E HN 0.623 nan 8.360 nan 0.000 0.470 66 L N 0.408 121.523 121.223 -0.181 0.000 2.141 66 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 66 L C 2.495 179.341 176.870 -0.039 0.000 1.094 66 L CA 0.906 55.700 54.840 -0.077 0.000 0.763 66 L CB -0.315 41.727 42.059 -0.028 0.000 0.908 66 L HN 0.181 nan 8.230 nan 0.000 0.437 67 A N -1.399 121.396 122.820 -0.042 0.000 2.067 67 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 67 A C 0.715 178.383 177.584 0.139 0.000 1.158 67 A CA 0.258 52.321 52.037 0.044 0.000 0.661 67 A CB -0.895 18.140 19.000 0.059 0.000 0.801 67 A HN 0.441 nan 8.150 nan 0.000 0.452 68 H N 0.213 119.313 119.070 0.049 0.000 3.070 68 H HA 0.078 4.634 4.556 -0.001 0.000 0.313 68 H C 1.143 176.505 175.328 0.057 0.000 0.997 68 H CA -0.169 55.910 56.048 0.051 0.000 1.438 68 H CB 0.671 30.466 29.762 0.055 0.000 1.455 68 H HN 0.332 nan 8.280 nan 0.000 0.575 69 S N 3.324 119.125 115.700 0.167 0.000 2.419 69 S HA -0.227 4.243 4.470 -0.001 0.000 0.235 69 S C 2.278 176.957 174.600 0.132 0.000 1.019 69 S CA 1.048 59.319 58.200 0.119 0.000 0.982 69 S CB -0.028 63.224 63.200 0.086 0.000 0.789 69 S HN 0.800 nan 8.310 nan 0.000 0.490 70 A N 1.612 124.524 122.820 0.153 0.000 2.172 70 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 70 A C 1.457 179.156 177.584 0.192 0.000 1.154 70 A CA 0.901 53.041 52.037 0.172 0.000 0.701 70 A CB -0.183 18.914 19.000 0.161 0.000 0.789 70 A HN 0.391 nan 8.150 nan 0.000 0.465 71 N N 0.518 119.316 118.700 0.163 0.000 2.238 71 N HA 0.053 4.793 4.740 -0.001 0.000 0.222 71 N C -0.635 174.922 175.510 0.079 0.000 1.133 71 N CA -0.147 52.977 53.050 0.122 0.000 0.854 71 N CB -0.271 38.270 38.487 0.089 0.000 1.041 71 N HN 0.521 nan 8.380 nan 0.000 0.510 72 N N 0.258 119.011 118.700 0.088 0.000 2.359 72 N HA 0.042 4.781 4.740 -0.001 0.000 0.261 72 N C 1.170 176.698 175.510 0.031 0.000 1.267 72 N CA 0.925 54.010 53.050 0.058 0.000 0.864 72 N CB 0.448 38.976 38.487 0.069 0.000 1.063 72 N HN 0.303 nan 8.380 nan 0.000 0.474 73 G N 1.886 110.686 108.800 -0.001 0.000 2.241 73 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 73 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 73 G C 0.839 175.716 174.900 -0.037 0.000 0.998 73 G CA -0.082 44.995 45.100 -0.038 0.000 0.621 73 G HN 0.506 nan 8.290 nan 0.000 0.519 74 L N 1.800 123.010 121.223 -0.023 0.000 2.275 74 L HA 0.033 4.373 4.340 -0.001 0.000 0.215 74 L C 2.790 179.635 176.870 -0.042 0.000 1.119 74 L CA 1.568 56.384 54.840 -0.041 0.000 0.790 74 L CB -0.458 41.579 42.059 -0.036 0.000 0.919 74 L HN 0.556 nan 8.230 nan 0.000 0.443 75 D N 0.770 121.157 120.400 -0.022 0.000 2.178 75 D HA -0.237 4.403 4.640 -0.001 0.000 0.201 75 D C 1.999 178.298 176.300 -0.002 0.000 0.980 75 D CA 1.250 55.244 54.000 -0.009 0.000 0.842 75 D CB -0.400 40.400 40.800 -0.000 0.000 0.948 75 D HN 0.369 nan 8.370 nan 0.000 0.472 76 I N 1.403 121.968 120.570 -0.009 0.000 2.163 76 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 76 I C 2.850 178.979 176.117 0.019 0.000 1.085 76 I CA 1.455 62.756 61.300 0.002 0.000 1.347 76 I CB -0.390 37.599 38.000 -0.019 0.000 1.044 76 I HN 0.045 nan 8.210 nan 0.000 0.408 77 A N 0.414 123.229 122.820 -0.008 0.000 1.877 77 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 77 A C 2.454 180.034 177.584 -0.008 0.000 1.186 77 A CA 1.827 53.858 52.037 -0.011 0.000 0.620 77 A CB -1.044 17.913 19.000 -0.072 0.000 0.822 77 A HN 0.227 nan 8.150 nan 0.000 0.443 78 V N 0.130 120.016 119.914 -0.046 0.000 2.332 78 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 78 V C 2.691 178.846 176.094 0.102 0.000 1.055 78 V CA 2.385 64.692 62.300 0.012 0.000 1.038 78 V CB -0.802 31.029 31.823 0.012 0.000 0.651 78 V HN 0.660 nan 8.190 nan 0.000 0.450 79 R N -0.248 120.295 120.500 0.071 0.000 2.066 79 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 79 R C 2.330 178.686 176.300 0.094 0.000 1.131 79 R CA 1.528 57.674 56.100 0.077 0.000 0.955 79 R CB -0.307 30.026 30.300 0.055 0.000 0.851 79 R HN 0.446 nan 8.270 nan 0.000 0.432 80 L N 0.701 121.996 121.223 0.119 0.000 2.081 80 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 80 L C 2.265 179.181 176.870 0.076 0.000 1.080 80 L CA 1.201 56.156 54.840 0.191 0.000 0.754 80 L CB -0.246 41.996 42.059 0.305 0.000 0.893 80 L HN 0.310 nan 8.230 nan 0.000 0.433 81 L N -1.376 119.912 121.223 0.107 0.000 2.375 81 L HA -0.038 4.302 4.340 -0.001 0.000 0.215 81 L C 2.516 179.439 176.870 0.089 0.000 1.108 81 L CA 0.066 54.985 54.840 0.131 0.000 0.830 81 L CB -0.317 41.982 42.059 0.401 0.000 0.959 81 L HN 0.193 nan 8.230 nan 0.000 0.457 82 E N 0.691 120.945 120.200 0.091 0.000 2.049 82 E HA -0.207 4.143 4.350 -0.001 0.000 0.198 82 E C -0.285 176.286 176.600 -0.048 0.000 1.007 82 E CA 1.589 58.022 56.400 0.056 0.000 0.809 82 E CB -1.499 28.253 29.700 0.087 0.000 0.749 82 E HN 0.392 nan 8.360 nan 0.000 0.450 83 P HA -0.143 nan 4.420 nan 0.000 0.215 83 P C 1.711 178.928 177.300 -0.137 0.000 1.153 83 P CA 0.810 63.852 63.100 -0.096 0.000 0.853 83 P CB -0.066 31.586 31.700 -0.079 0.000 0.788 84 L N 0.018 121.147 121.223 -0.157 0.000 2.046 84 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 84 L C 2.257 179.069 176.870 -0.097 0.000 1.077 84 L CA 2.033 56.843 54.840 -0.050 0.000 0.747 84 L CB -1.368 40.716 42.059 0.042 0.000 0.896 84 L HN -0.216 nan 8.230 nan 0.000 0.432 85 K N 0.167 120.322 120.400 -0.408 0.000 2.063 85 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 85 K C 1.967 178.270 176.600 -0.494 0.000 1.048 85 K CA 1.645 57.386 56.287 -0.910 0.000 0.928 85 K CB -0.679 31.215 32.500 -1.011 0.000 0.713 85 K HN 0.363 nan 8.250 nan 0.000 0.442 86 A N 0.781 123.413 122.820 -0.312 0.000 2.076 86 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 86 A C 1.679 179.098 177.584 -0.276 0.000 1.160 86 A CA 1.778 53.675 52.037 -0.233 0.000 0.653 86 A CB -0.496 18.415 19.000 -0.148 0.000 0.801 86 A HN 0.562 nan 8.150 nan 0.000 0.455 87 E N -1.749 118.235 120.200 -0.361 0.000 2.427 87 E HA 0.004 4.354 4.350 -0.001 0.000 0.196 87 E C -0.744 175.270 176.600 -0.978 0.000 1.028 87 E CA 0.258 56.276 56.400 -0.637 0.000 0.864 87 E CB 0.018 29.270 29.700 -0.747 0.000 0.813 87 E HN 0.714 nan 8.360 nan 0.000 0.514 88 F N 0.435 120.231 119.950 -0.257 0.000 2.584 88 F HA 0.242 4.769 4.527 -0.000 0.000 0.328 88 F C -1.820 173.789 175.800 -0.317 0.000 1.407 88 F CA -2.139 55.706 58.000 -0.258 0.000 1.145 88 F CB 1.254 40.120 39.000 -0.225 0.000 1.440 88 F HN -0.111 nan 8.300 nan 0.000 0.580 89 P HA -0.184 nan 4.420 nan 0.000 0.219 89 P C 1.909 179.136 177.300 -0.123 0.000 1.146 89 P CA 1.307 64.316 63.100 -0.153 0.000 0.808 89 P CB 0.793 32.424 31.700 -0.115 0.000 0.779 90 I N -0.989 119.511 120.570 -0.116 0.000 2.614 90 I HA -0.086 4.083 4.170 -0.001 0.000 0.258 90 I C 0.983 176.947 176.117 -0.256 0.000 1.189 90 I CA 0.526 61.745 61.300 -0.135 0.000 1.462 90 I CB -0.060 37.853 38.000 -0.146 0.000 1.092 90 I HN -0.182 nan 8.210 nan 0.000 0.442 91 L N 1.182 122.218 121.223 -0.311 0.000 2.349 91 L HA 0.175 4.514 4.340 -0.001 0.000 0.275 91 L C 0.790 177.594 176.870 -0.110 0.000 1.115 91 L CA -0.557 54.100 54.840 -0.305 0.000 0.820 91 L CB 0.965 42.888 42.059 -0.227 0.000 1.135 91 L HN 0.185 nan 8.230 nan 0.000 0.445 92 S N 1.334 117.095 115.700 0.102 0.000 2.572 92 S HA 0.038 4.508 4.470 -0.001 0.000 0.279 92 S C 0.931 175.512 174.600 -0.032 0.000 1.341 92 S CA -0.308 57.948 58.200 0.092 0.000 1.043 92 S CB 0.403 63.709 63.200 0.178 0.000 0.887 92 S HN 0.458 nan 8.310 nan 0.000 0.516 93 Y N 2.016 122.245 120.300 -0.119 0.000 2.207 93 Y HA -0.156 4.394 4.550 -0.001 0.000 0.287 93 Y C 2.795 178.474 175.900 -0.368 0.000 1.156 93 Y CA 1.818 59.705 58.100 -0.355 0.000 1.182 93 Y CB -1.069 37.150 38.460 -0.403 0.000 0.979 93 Y HN 0.903 nan 8.280 nan 0.000 0.521 94 A N 0.331 123.162 122.820 0.018 0.000 1.869 94 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 94 A C 1.984 179.578 177.584 0.016 0.000 1.203 94 A CA 2.403 54.447 52.037 0.012 0.000 0.638 94 A CB -0.941 18.084 19.000 0.041 0.000 0.831 94 A HN 0.388 nan 8.150 nan 0.000 0.450 95 D N -1.632 118.811 120.400 0.072 0.000 2.117 95 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 95 D C 1.631 178.035 176.300 0.173 0.000 0.987 95 D CA 1.056 55.184 54.000 0.213 0.000 0.829 95 D CB -0.399 40.605 40.800 0.340 0.000 0.961 95 D HN 0.435 nan 8.370 nan 0.000 0.460 96 F N 0.414 120.311 119.950 -0.089 0.000 2.134 96 F HA -0.254 4.272 4.527 -0.000 0.000 0.299 96 F C 1.970 177.777 175.800 0.010 0.000 1.097 96 F CA 1.271 59.178 58.000 -0.155 0.000 1.264 96 F CB -0.213 38.614 39.000 -0.289 0.000 1.001 96 F HN -0.037 nan 8.300 nan 0.000 0.479 97 Y N 0.170 120.534 120.300 0.107 0.000 2.263 97 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 97 Y C 2.517 178.399 175.900 -0.029 0.000 1.130 97 Y CA 0.758 58.879 58.100 0.035 0.000 1.179 97 Y CB -1.342 37.183 38.460 0.109 0.000 0.998 97 Y HN 0.117 nan 8.280 nan 0.000 0.532 98 Q N -0.356 119.547 119.800 0.170 0.000 2.124 98 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 98 Q C 2.478 178.495 176.000 0.028 0.000 0.977 98 Q CA 0.812 56.710 55.803 0.158 0.000 0.850 98 Q CB -0.943 27.939 28.738 0.241 0.000 0.901 98 Q HN 0.407 nan 8.270 nan 0.000 0.429 99 L N 0.744 121.818 121.223 -0.248 0.000 2.017 99 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 99 L C 2.134 178.746 176.870 -0.430 0.000 1.073 99 L CA 2.124 56.567 54.840 -0.661 0.000 0.745 99 L CB -1.087 40.416 42.059 -0.926 0.000 0.894 99 L HN 0.160 nan 8.230 nan 0.000 0.432 100 A N -0.749 121.852 122.820 -0.364 0.000 1.908 100 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 100 A C 2.356 179.874 177.584 -0.109 0.000 1.181 100 A CA 1.728 53.619 52.037 -0.244 0.000 0.627 100 A CB -1.561 17.335 19.000 -0.174 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.445 101 G N -0.642 108.140 108.800 -0.030 0.000 2.418 101 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 101 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 101 G C 1.527 176.469 174.900 0.070 0.000 1.158 101 G CA 1.237 46.382 45.100 0.075 0.000 0.771 101 G HN 0.325 nan 8.290 nan 0.000 0.545 102 V N 0.463 120.348 119.914 -0.048 0.000 2.295 102 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 102 V C 3.049 179.007 176.094 -0.228 0.000 1.049 102 V CA 1.576 63.744 62.300 -0.220 0.000 1.024 102 V CB -0.398 31.286 31.823 -0.231 0.000 0.648 102 V HN 0.249 nan 8.190 nan 0.000 0.447 103 V N 0.217 120.003 119.914 -0.214 0.000 2.407 103 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 103 V C 2.678 178.688 176.094 -0.141 0.000 1.055 103 V CA 1.867 64.053 62.300 -0.190 0.000 1.049 103 V CB -1.097 30.604 31.823 -0.202 0.000 0.662 103 V HN 0.567 nan 8.190 nan 0.000 0.455 104 A N -0.203 122.556 122.820 -0.101 0.000 1.908 104 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 104 A C 2.387 179.912 177.584 -0.099 0.000 1.181 104 A CA 2.163 54.166 52.037 -0.058 0.000 0.627 104 A CB -0.623 18.374 19.000 -0.006 0.000 0.818 104 A HN 0.353 nan 8.150 nan 0.000 0.445 105 V N -0.123 119.678 119.914 -0.188 0.000 2.358 105 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 105 V C 2.527 178.370 176.094 -0.420 0.000 1.047 105 V CA 2.171 64.202 62.300 -0.448 0.000 1.035 105 V CB -0.647 30.824 31.823 -0.588 0.000 0.658 105 V HN 0.754 nan 8.190 nan 0.000 0.452 106 E N 0.578 120.600 120.200 -0.297 0.000 2.031 106 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 106 E C 2.191 178.709 176.600 -0.137 0.000 0.994 106 E CA 2.043 58.309 56.400 -0.224 0.000 0.800 106 E CB -0.042 29.546 29.700 -0.188 0.000 0.752 106 E HN 0.550 nan 8.360 nan 0.000 0.447 107 V N -0.248 119.603 119.914 -0.106 0.000 2.759 107 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 107 V C 2.185 178.265 176.094 -0.024 0.000 1.080 107 V CA 1.929 64.194 62.300 -0.058 0.000 1.101 107 V CB -1.163 30.630 31.823 -0.050 0.000 0.698 107 V HN 0.364 nan 8.190 nan 0.000 0.477 108 T N -3.082 111.461 114.554 -0.017 0.000 3.129 108 T HA 0.473 4.822 4.350 -0.001 0.000 0.251 108 T C 1.540 176.301 174.700 0.101 0.000 1.117 108 T CA 0.754 62.886 62.100 0.053 0.000 1.034 108 T CB 0.277 69.209 68.868 0.106 0.000 0.968 108 T HN 1.574 nan 8.240 nan 0.000 0.526 109 G N 0.073 108.902 108.800 0.048 0.000 2.154 109 G HA2 0.026 3.986 3.960 -0.001 0.000 0.186 109 G HA3 0.026 3.986 3.960 -0.001 0.000 0.186 109 G C 0.381 175.360 174.900 0.132 0.000 1.000 109 G CA -0.326 44.840 45.100 0.110 0.000 0.664 109 G HN 0.931 nan 8.290 nan 0.000 0.513 110 G N 0.040 108.735 108.800 -0.175 0.000 2.563 110 G HA2 0.733 4.693 3.960 -0.001 0.000 0.283 110 G HA3 0.733 4.693 3.960 -0.001 0.000 0.283 110 G C -1.646 172.854 174.900 -0.667 0.000 1.309 110 G CA -0.500 44.160 45.100 -0.734 0.000 1.022 110 G HN 0.268 nan 8.290 nan 0.000 0.501 111 P HA 0.212 nan 4.420 nan 0.000 0.276 111 P C -0.718 176.372 177.300 -0.351 0.000 1.252 111 P CA -0.343 62.482 63.100 -0.459 0.000 0.802 111 P CB 1.095 32.543 31.700 -0.420 0.000 1.035 112 E N 0.099 120.174 120.200 -0.209 0.000 2.003 112 E HA 0.224 4.573 4.350 -0.001 0.000 0.279 112 E C -0.529 175.958 176.600 -0.188 0.000 1.132 112 E CA -0.514 55.775 56.400 -0.186 0.000 0.888 112 E CB 0.299 29.927 29.700 -0.120 0.000 1.056 112 E HN 0.139 nan 8.360 nan 0.000 0.399 113 V N 6.061 125.826 119.914 -0.249 0.000 2.455 113 V HA 0.121 4.241 4.120 -0.001 0.000 0.273 113 V C -1.907 174.092 176.094 -0.159 0.000 1.045 113 V CA -1.768 60.382 62.300 -0.250 0.000 0.976 113 V CB 0.373 31.914 31.823 -0.470 0.000 0.993 113 V HN 0.571 nan 8.190 nan 0.000 0.475 114 P HA 0.127 nan 4.420 nan 0.000 0.265 114 P C -0.935 176.325 177.300 -0.067 0.000 1.193 114 P CA 0.145 63.183 63.100 -0.103 0.000 0.765 114 P CB 0.195 31.860 31.700 -0.058 0.000 0.823 115 F N 3.338 123.099 119.950 -0.316 0.000 2.529 115 F HA 0.402 4.929 4.527 -0.001 0.000 0.320 115 F C -0.502 175.025 175.800 -0.454 0.000 1.118 115 F CA -0.472 57.371 58.000 -0.261 0.000 0.915 115 F CB 1.294 40.172 39.000 -0.203 0.000 1.161 115 F HN 0.323 nan 8.300 nan 0.000 0.445 116 H N 6.409 124.893 119.070 -0.977 0.000 2.547 116 H HA 0.359 4.914 4.556 -0.001 0.000 0.342 116 H C -2.534 172.312 175.328 -0.803 0.000 1.048 116 H CA -1.524 54.068 56.048 -0.761 0.000 1.204 116 H CB 2.025 31.206 29.762 -0.969 0.000 1.493 116 H HN 0.405 nan 8.280 nan 0.000 0.511 117 P HA 0.184 nan 4.420 nan 0.000 0.276 117 P C 0.709 178.025 177.300 0.026 0.000 1.261 117 P CA 0.106 63.145 63.100 -0.102 0.000 0.800 117 P CB 1.450 33.247 31.700 0.161 0.000 1.066 118 G N -0.505 108.244 108.800 -0.085 0.000 2.227 118 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.168 118 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.168 118 G C 0.116 175.045 174.900 0.048 0.000 1.006 118 G CA -0.567 44.536 45.100 0.005 0.000 0.684 118 G HN 0.530 nan 8.290 nan 0.000 0.489 119 R N 1.510 121.787 120.500 -0.373 0.000 2.570 119 R HA 0.406 4.746 4.340 -0.001 0.000 0.277 119 R C 0.628 176.968 176.300 0.067 0.000 1.039 119 R CA 0.338 56.281 56.100 -0.261 0.000 1.065 119 R CB 0.598 30.638 30.300 -0.433 0.000 0.964 119 R HN 0.535 nan 8.270 nan 0.000 0.428 120 E N 2.956 123.272 120.200 0.193 0.000 2.283 120 E HA 0.064 4.414 4.350 -0.001 0.000 0.271 120 E C -0.989 175.732 176.600 0.200 0.000 1.031 120 E CA -0.650 55.845 56.400 0.158 0.000 0.868 120 E CB 1.115 30.875 29.700 0.100 0.000 1.094 120 E HN 0.352 nan 8.360 nan 0.000 0.401 121 D N 2.786 123.284 120.400 0.163 0.000 2.317 121 D HA 0.181 4.821 4.640 -0.001 0.000 0.252 121 D C -0.402 175.976 176.300 0.131 0.000 1.174 121 D CA 0.042 54.143 54.000 0.169 0.000 0.866 121 D CB 0.883 41.789 40.800 0.177 0.000 1.127 121 D HN 0.227 nan 8.370 nan 0.000 0.467 122 K N 3.204 123.683 120.400 0.133 0.000 2.143 122 K HA 0.216 4.535 4.320 -0.001 0.000 0.272 122 K C -1.331 175.339 176.600 0.118 0.000 1.001 122 K CA -1.479 54.855 56.287 0.078 0.000 0.915 122 K CB 1.651 34.169 32.500 0.030 0.000 1.047 122 K HN 0.165 nan 8.250 nan 0.000 0.458 123 P HA -0.099 nan 4.420 nan 0.000 0.217 123 P C -0.365 177.071 177.300 0.228 0.000 1.151 123 P CA 1.299 64.492 63.100 0.156 0.000 0.828 123 P CB 0.445 32.193 31.700 0.080 0.000 0.788 124 E N 0.632 120.918 120.200 0.144 0.000 2.165 124 E HA 0.377 4.726 4.350 -0.001 0.000 0.266 124 E C -2.372 174.289 176.600 0.101 0.000 0.889 124 E CA -2.581 53.899 56.400 0.133 0.000 0.756 124 E CB 1.121 30.871 29.700 0.083 0.000 1.131 124 E HN 0.146 nan 8.360 nan 0.000 0.411 125 P HA 0.134 nan 4.420 nan 0.000 0.269 125 P C -2.332 175.032 177.300 0.106 0.000 1.215 125 P CA -0.908 62.233 63.100 0.068 0.000 0.780 125 P CB -0.243 31.505 31.700 0.081 0.000 0.898 126 P HA 0.276 nan 4.420 nan 0.000 0.276 126 P C -2.458 174.920 177.300 0.131 0.000 1.252 126 P CA -1.729 61.434 63.100 0.106 0.000 0.802 126 P CB -1.041 30.717 31.700 0.097 0.000 1.035 127 P HA 0.065 nan 4.420 nan 0.000 0.268 127 P C 0.099 177.379 177.300 -0.033 0.000 1.208 127 P CA 0.161 63.279 63.100 0.030 0.000 0.777 127 P CB 0.386 32.084 31.700 -0.002 0.000 0.875 128 E N 0.478 120.530 120.200 -0.246 0.000 2.418 128 E HA 0.235 4.585 4.350 -0.001 0.000 0.261 128 E C 1.009 177.497 176.600 -0.187 0.000 1.070 128 E CA 0.748 56.846 56.400 -0.503 0.000 0.931 128 E CB -0.346 28.894 29.700 -0.766 0.000 0.954 128 E HN 0.772 nan 8.360 nan 0.000 0.439 129 G N 3.261 111.990 108.800 -0.118 0.000 2.163 129 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.213 129 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.213 129 G C 0.780 175.684 174.900 0.007 0.000 0.991 129 G CA 0.351 45.430 45.100 -0.035 0.000 0.653 129 G HN 0.615 nan 8.290 nan 0.000 0.518 130 R N -0.466 120.035 120.500 0.002 0.000 2.246 130 R HA 0.315 4.655 4.340 -0.001 0.000 0.199 130 R C 1.271 177.559 176.300 -0.021 0.000 0.984 130 R CA 0.021 56.117 56.100 -0.007 0.000 1.015 130 R CB 0.050 30.339 30.300 -0.018 0.000 0.930 130 R HN 0.409 nan 8.270 nan 0.000 0.475 131 L N 2.683 123.907 121.223 0.002 0.000 2.461 131 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 131 L C -1.985 174.905 176.870 0.034 0.000 1.197 131 L CA -1.963 52.859 54.840 -0.030 0.000 0.836 131 L CB -0.008 42.050 42.059 -0.001 0.000 1.105 131 L HN -0.221 nan 8.230 nan 0.000 0.477 132 P HA -0.060 nan 4.420 nan 0.000 0.262 132 P C -0.873 176.590 177.300 0.272 0.000 1.182 132 P CA 0.136 63.343 63.100 0.178 0.000 0.761 132 P CB 0.351 32.108 31.700 0.095 0.000 0.795 133 D N 2.616 123.281 120.400 0.442 0.000 2.317 133 D HA 0.233 4.873 4.640 -0.001 0.000 0.234 133 D C 0.947 177.322 176.300 0.125 0.000 1.112 133 D CA -0.440 53.631 54.000 0.117 0.000 0.840 133 D CB 1.237 41.904 40.800 -0.220 0.000 1.078 133 D HN 0.256 nan 8.370 nan 0.000 0.486 134 A N 2.888 125.784 122.820 0.126 0.000 2.178 134 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 134 A C 1.807 179.418 177.584 0.045 0.000 1.157 134 A CA 1.781 53.855 52.037 0.061 0.000 0.689 134 A CB -0.391 18.573 19.000 -0.060 0.000 0.787 134 A HN 0.647 nan 8.150 nan 0.000 0.465 135 T N -3.276 111.341 114.554 0.106 0.000 3.065 135 T HA 0.215 4.565 4.350 -0.001 0.000 0.252 135 T C 0.867 175.609 174.700 0.071 0.000 1.099 135 T CA 0.113 62.289 62.100 0.126 0.000 1.063 135 T CB 0.093 69.047 68.868 0.144 0.000 0.948 135 T HN 0.384 nan 8.240 nan 0.000 0.506 136 K N 0.359 120.781 120.400 0.036 0.000 2.399 136 K HA 0.664 4.984 4.320 -0.001 0.000 0.247 136 K C 0.652 177.334 176.600 0.136 0.000 1.036 136 K CA -0.736 55.571 56.287 0.034 0.000 0.977 136 K CB 0.986 33.389 32.500 -0.161 0.000 1.272 136 K HN 0.244 nan 8.250 nan 0.000 0.501 137 G N -0.626 108.278 108.800 0.173 0.000 3.211 137 G HA2 0.109 4.069 3.960 -0.001 0.000 0.167 137 G HA3 0.109 4.069 3.960 -0.001 0.000 0.167 137 G C 0.498 175.543 174.900 0.242 0.000 1.212 137 G CA -0.367 44.845 45.100 0.187 0.000 0.928 137 G HN 0.449 nan 8.290 nan 0.000 0.607 138 S N 0.236 116.076 115.700 0.233 0.000 2.383 138 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 138 S C 1.908 176.652 174.600 0.241 0.000 1.026 138 S CA 1.583 59.969 58.200 0.311 0.000 0.981 138 S CB -0.254 63.071 63.200 0.209 0.000 0.818 138 S HN 0.518 nan 8.310 nan 0.000 0.472 139 D N 0.541 121.041 120.400 0.166 0.000 2.104 139 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 139 D C 1.754 178.160 176.300 0.177 0.000 0.994 139 D CA 1.102 55.185 54.000 0.138 0.000 0.830 139 D CB -0.593 40.273 40.800 0.109 0.000 0.959 139 D HN 0.497 nan 8.370 nan 0.000 0.452 140 H N 0.688 119.832 119.070 0.124 0.000 2.353 140 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 140 H C 2.300 177.733 175.328 0.174 0.000 1.090 140 H CA 0.893 57.016 56.048 0.125 0.000 1.327 140 H CB -0.181 29.646 29.762 0.108 0.000 1.383 140 H HN 0.104 nan 8.280 nan 0.000 0.508 141 L N 0.321 121.635 121.223 0.151 0.000 2.042 141 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 141 L C 3.075 180.083 176.870 0.230 0.000 1.076 141 L CA 1.288 56.242 54.840 0.190 0.000 0.749 141 L CB -0.348 41.825 42.059 0.189 0.000 0.893 141 L HN 0.230 nan 8.230 nan 0.000 0.432 142 R N -0.272 120.361 120.500 0.221 0.000 2.092 142 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 142 R C 1.908 178.277 176.300 0.115 0.000 1.119 142 R CA 1.284 57.501 56.100 0.195 0.000 0.970 142 R CB -0.366 30.028 30.300 0.157 0.000 0.864 142 R HN 0.378 nan 8.270 nan 0.000 0.440 143 D N 0.199 120.633 120.400 0.056 0.000 2.104 143 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 143 D C 1.995 178.276 176.300 -0.032 0.000 0.994 143 D CA 1.750 55.757 54.000 0.011 0.000 0.830 143 D CB -0.076 40.726 40.800 0.003 0.000 0.959 143 D HN 0.201 nan 8.370 nan 0.000 0.452 144 V N -1.954 117.897 119.914 -0.105 0.000 2.374 144 V HA -0.035 4.085 4.120 -0.001 0.000 0.241 144 V C 2.225 178.238 176.094 -0.136 0.000 1.034 144 V CA 0.857 63.050 62.300 -0.178 0.000 1.037 144 V CB -1.203 30.405 31.823 -0.358 0.000 0.682 144 V HN -0.073 nan 8.190 nan 0.000 0.463 145 F N 2.314 122.230 119.950 -0.057 0.000 2.206 145 F HA 0.265 4.791 4.527 -0.001 0.000 0.298 145 F C 2.486 178.303 175.800 0.028 0.000 1.090 145 F CA 1.789 59.784 58.000 -0.009 0.000 1.323 145 F CB -0.883 38.109 39.000 -0.014 0.000 1.028 145 F HN 0.307 nan 8.300 nan 0.000 0.492 146 G N -0.151 108.778 108.800 0.217 0.000 2.610 146 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.215 146 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.215 146 G C 1.598 176.554 174.900 0.094 0.000 1.243 146 G CA 0.062 45.252 45.100 0.150 0.000 0.847 146 G HN 0.124 nan 8.290 nan 0.000 0.560 147 K N 0.767 121.206 120.400 0.065 0.000 2.074 147 K HA -0.050 4.270 4.320 -0.001 0.000 0.209 147 K C 2.739 179.345 176.600 0.011 0.000 1.048 147 K CA 1.353 57.660 56.287 0.033 0.000 0.926 147 K CB -0.185 32.328 32.500 0.021 0.000 0.713 147 K HN 0.277 nan 8.250 nan 0.000 0.444 148 A N 1.144 123.961 122.820 -0.005 0.000 1.862 148 A HA 0.027 4.347 4.320 -0.001 0.000 0.211 148 A C 2.150 179.735 177.584 0.003 0.000 1.220 148 A CA 0.657 52.666 52.037 -0.046 0.000 0.616 148 A CB -0.298 18.654 19.000 -0.080 0.000 0.878 148 A HN 0.084 nan 8.150 nan 0.000 0.453 149 M N -1.262 118.374 119.600 0.061 0.000 2.254 149 M HA 0.106 4.586 4.480 -0.001 0.000 0.265 149 M C 1.442 177.893 176.300 0.251 0.000 1.066 149 M CA 1.191 56.614 55.300 0.205 0.000 1.123 149 M CB -0.101 32.554 32.600 0.092 0.000 1.388 149 M HN 0.702 nan 8.290 nan 0.000 0.425 150 G N 1.612 110.511 108.800 0.165 0.000 2.142 150 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.225 150 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.225 150 G C -0.110 174.868 174.900 0.130 0.000 1.015 150 G CA -0.308 44.879 45.100 0.146 0.000 0.716 150 G HN 0.342 nan 8.290 nan 0.000 0.508 151 L N 0.577 121.892 121.223 0.155 0.000 2.387 151 L HA 0.731 5.071 4.340 -0.001 0.000 0.266 151 L C 1.471 178.424 176.870 0.138 0.000 1.059 151 L CA -0.347 54.583 54.840 0.151 0.000 0.801 151 L CB 1.279 43.469 42.059 0.217 0.000 1.223 151 L HN 0.382 nan 8.230 nan 0.000 0.456 152 T N -4.132 110.488 114.554 0.110 0.000 2.862 152 T HA 0.176 4.525 4.350 -0.001 0.000 0.276 152 T C 0.483 175.258 174.700 0.125 0.000 0.974 152 T CA -0.718 61.446 62.100 0.107 0.000 0.966 152 T CB 1.248 70.168 68.868 0.086 0.000 1.072 152 T HN 0.455 nan 8.240 nan 0.000 0.538 153 D N -0.389 120.112 120.400 0.168 0.000 2.144 153 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 153 D C 2.063 178.489 176.300 0.211 0.000 0.984 153 D CA 1.287 55.467 54.000 0.301 0.000 0.834 153 D CB -0.275 40.713 40.800 0.312 0.000 0.955 153 D HN 0.754 nan 8.370 nan 0.000 0.465 154 Q N 0.491 120.379 119.800 0.148 0.000 2.030 154 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 154 Q C 1.299 177.369 176.000 0.116 0.000 0.986 154 Q CA 1.639 57.526 55.803 0.139 0.000 0.843 154 Q CB 0.064 28.880 28.738 0.129 0.000 0.904 154 Q HN 0.150 nan 8.270 nan 0.000 0.420 155 D N 0.559 120.999 120.400 0.067 0.000 2.133 155 D HA -0.214 4.426 4.640 -0.001 0.000 0.192 155 D C 1.954 178.187 176.300 -0.110 0.000 1.001 155 D CA 1.473 55.480 54.000 0.012 0.000 0.844 155 D CB -0.380 40.441 40.800 0.034 0.000 0.944 155 D HN 0.404 nan 8.370 nan 0.000 0.447 156 I N 0.508 120.940 120.570 -0.231 0.000 2.151 156 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 156 I C 2.468 178.292 176.117 -0.489 0.000 1.080 156 I CA 0.868 61.795 61.300 -0.621 0.000 1.339 156 I CB -0.311 37.270 38.000 -0.698 0.000 1.039 156 I HN -0.075 nan 8.210 nan 0.000 0.409 157 V N 0.876 120.640 119.914 -0.250 0.000 2.379 157 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 157 V C 2.703 178.987 176.094 0.316 0.000 1.044 157 V CA 1.795 64.094 62.300 -0.002 0.000 1.036 157 V CB -0.992 30.890 31.823 0.099 0.000 0.664 157 V HN 0.472 nan 8.190 nan 0.000 0.453 158 A N -0.066 122.965 122.820 0.351 0.000 1.902 158 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 158 A C 2.222 180.081 177.584 0.459 0.000 1.181 158 A CA 1.784 54.092 52.037 0.452 0.000 0.623 158 A CB -0.561 18.593 19.000 0.257 0.000 0.818 158 A HN 0.494 nan 8.150 nan 0.000 0.443 159 L N -0.426 120.871 121.223 0.123 0.000 2.093 159 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 159 L C 2.768 179.565 176.870 -0.121 0.000 1.085 159 L CA 1.243 56.104 54.840 0.036 0.000 0.755 159 L CB -0.377 41.636 42.059 -0.076 0.000 0.904 159 L HN 0.309 nan 8.230 nan 0.000 0.435 160 S N 0.205 115.738 115.700 -0.278 0.000 2.400 160 S HA -0.165 4.304 4.470 -0.001 0.000 0.232 160 S C 1.992 175.953 174.600 -1.065 0.000 1.025 160 S CA 1.236 59.090 58.200 -0.577 0.000 0.993 160 S CB -0.603 62.415 63.200 -0.303 0.000 0.808 160 S HN 0.637 nan 8.310 nan 0.000 0.478 161 G N 1.064 109.485 108.800 -0.632 0.000 2.498 161 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.219 161 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.219 161 G C 1.343 175.832 174.900 -0.686 0.000 1.119 161 G CA 0.715 45.252 45.100 -0.939 0.000 0.766 161 G HN 0.564 nan 8.290 nan 0.000 0.552 162 G N 0.019 108.610 108.800 -0.348 0.000 2.485 162 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.221 162 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.221 162 G C 1.341 175.997 174.900 -0.407 0.000 1.115 162 G CA 0.868 45.853 45.100 -0.192 0.000 0.751 162 G HN 0.682 nan 8.290 nan 0.000 0.567 163 H N -0.917 117.614 119.070 -0.900 0.000 2.563 163 H HA 0.032 4.588 4.556 -0.001 0.000 0.272 163 H C 2.519 177.387 175.328 -0.766 0.000 1.005 163 H CA 0.488 55.795 56.048 -1.234 0.000 1.171 163 H CB 0.267 28.779 29.762 -2.083 0.000 1.351 163 H HN 0.296 nan 8.280 nan 0.000 0.602 164 T N 0.970 115.198 114.554 -0.544 0.000 2.977 164 T HA -0.057 4.293 4.350 -0.001 0.000 0.271 164 T C 0.779 175.386 174.700 -0.154 0.000 1.105 164 T CA 0.551 62.464 62.100 -0.312 0.000 1.116 164 T CB -0.280 68.272 68.868 -0.527 0.000 0.878 164 T HN 0.359 nan 8.240 nan 0.000 0.509 165 I N -2.143 118.352 120.570 -0.125 0.000 2.530 165 I HA 0.765 4.935 4.170 -0.001 0.000 0.297 165 I C 0.483 176.657 176.117 0.096 0.000 1.011 165 I CA -0.622 60.696 61.300 0.029 0.000 1.107 165 I CB 1.846 39.902 38.000 0.094 0.000 1.285 165 I HN 0.217 nan 8.210 nan 0.000 0.436 166 G N 3.334 112.230 108.800 0.159 0.000 2.627 166 G HA2 0.396 4.355 3.960 -0.001 0.000 0.214 166 G HA3 0.396 4.355 3.960 -0.001 0.000 0.214 166 G C -0.858 174.242 174.900 0.333 0.000 1.331 166 G CA -0.165 45.064 45.100 0.216 0.000 0.891 166 G HN 1.899 nan 8.290 nan 0.000 0.539 167 A N -1.448 121.539 122.820 0.279 0.000 2.612 167 A HA 1.059 5.379 4.320 -0.001 0.000 0.293 167 A C 0.108 177.564 177.584 -0.213 0.000 1.075 167 A CA 0.559 52.544 52.037 -0.088 0.000 0.680 167 A CB 0.915 19.752 19.000 -0.272 0.000 1.279 167 A HN 2.664 nan 8.150 nan 0.000 0.411 168 A N 0.375 122.899 122.820 -0.493 0.000 2.271 168 A HA 0.763 5.083 4.320 -0.001 0.000 0.288 168 A C -0.536 176.768 177.584 -0.468 0.000 1.094 168 A CA -0.188 51.684 52.037 -0.275 0.000 0.828 168 A CB 0.163 19.047 19.000 -0.192 0.000 1.091 168 A HN 1.010 nan 8.150 nan 0.000 0.493 169 H N -0.019 119.057 119.070 0.010 0.000 2.667 169 H HA 0.314 4.870 4.556 -0.001 0.000 0.353 169 H C 0.799 176.132 175.328 0.008 0.000 1.072 169 H CA -0.417 55.633 56.048 0.002 0.000 1.214 169 H CB 1.711 31.481 29.762 0.012 0.000 1.600 169 H HN 0.726 nan 8.280 nan 0.000 0.527 170 K N 2.237 122.682 120.400 0.075 0.000 2.209 170 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 170 K C 1.097 177.717 176.600 0.032 0.000 1.048 170 K CA 1.740 58.039 56.287 0.019 0.000 0.940 170 K CB 0.294 32.782 32.500 -0.020 0.000 0.729 170 K HN 0.668 nan 8.250 nan 0.000 0.451 171 E N 1.787 122.024 120.200 0.062 0.000 2.385 171 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 171 E C 1.284 177.914 176.600 0.050 0.000 1.013 171 E CA 0.287 56.712 56.400 0.042 0.000 0.866 171 E CB 0.115 29.832 29.700 0.030 0.000 0.832 171 E HN 0.389 nan 8.360 nan 0.000 0.500 172 R N 1.001 121.553 120.500 0.087 0.000 1.909 172 R HA 0.076 4.416 4.340 -0.001 0.000 0.181 172 R C 2.724 179.097 176.300 0.120 0.000 1.604 172 R CA 1.172 57.330 56.100 0.095 0.000 1.298 172 R CB -0.508 29.858 30.300 0.109 0.000 0.937 172 R HN 0.249 nan 8.270 nan 0.000 0.490 173 S N -0.772 115.033 115.700 0.175 0.000 2.406 173 S HA 0.060 4.530 4.470 -0.001 0.000 0.228 173 S C 1.558 176.232 174.600 0.122 0.000 1.020 173 S CA 1.080 59.406 58.200 0.210 0.000 0.965 173 S CB 0.374 63.782 63.200 0.345 0.000 0.798 173 S HN 0.714 nan 8.310 nan 0.000 0.488 174 G N 0.248 109.081 108.800 0.056 0.000 2.339 174 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.209 174 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.209 174 G C 0.053 174.824 174.900 -0.215 0.000 1.015 174 G CA -0.164 44.875 45.100 -0.101 0.000 0.635 174 G HN 0.481 nan 8.290 nan 0.000 0.499 175 F N 1.510 121.448 119.950 -0.019 0.000 2.535 175 F HA 0.560 5.087 4.527 -0.001 0.000 0.332 175 F C 0.850 176.571 175.800 -0.132 0.000 1.208 175 F CA 0.929 58.881 58.000 -0.080 0.000 1.330 175 F CB 0.708 39.653 39.000 -0.091 0.000 1.167 175 F HN 0.181 nan 8.300 nan 0.000 0.597 176 E N 0.696 120.884 120.200 -0.020 0.000 2.287 176 E HA 0.568 4.918 4.350 -0.001 0.000 0.274 176 E C -0.460 176.004 176.600 -0.226 0.000 0.896 176 E CA -0.153 56.168 56.400 -0.132 0.000 0.788 176 E CB 1.459 31.104 29.700 -0.092 0.000 1.244 176 E HN 0.903 nan 8.360 nan 0.000 0.408 177 G N 3.770 112.379 108.800 -0.319 0.000 2.497 177 G HA2 0.023 3.983 3.960 -0.001 0.000 0.686 177 G HA3 0.023 3.983 3.960 -0.001 0.000 0.686 177 G C -2.924 171.720 174.900 -0.427 0.000 1.288 177 G CA -0.508 44.409 45.100 -0.305 0.000 0.899 177 G HN 0.505 nan 8.290 nan 0.000 0.608 178 P HA 0.215 nan 4.420 nan 0.000 0.277 178 P C 0.563 177.756 177.300 -0.178 0.000 1.240 178 P CA -0.439 62.568 63.100 -0.155 0.000 0.798 178 P CB 0.811 32.495 31.700 -0.026 0.000 0.979 179 W N 0.520 121.797 121.300 -0.038 0.000 2.518 179 W HA -0.020 4.640 4.660 -0.001 0.000 0.273 179 W C 1.113 177.621 176.519 -0.018 0.000 1.247 179 W CA 0.875 58.217 57.345 -0.005 0.000 1.288 179 W CB -0.115 29.405 29.460 0.100 0.000 1.107 179 W HN 0.361 nan 8.180 nan 0.000 0.586 180 T N -3.835 110.840 114.554 0.200 0.000 2.864 180 T HA 0.271 4.621 4.350 -0.001 0.000 0.289 180 T C 0.954 175.686 174.700 0.053 0.000 1.082 180 T CA -0.054 62.106 62.100 0.100 0.000 1.009 180 T CB 1.825 70.746 68.868 0.087 0.000 1.234 180 T HN -0.117 nan 8.240 nan 0.000 0.526 181 S N 0.252 115.972 115.700 0.033 0.000 2.527 181 S HA 0.033 4.502 4.470 -0.001 0.000 0.222 181 S C 0.604 175.221 174.600 0.027 0.000 0.985 181 S CA -0.080 58.133 58.200 0.021 0.000 0.921 181 S CB -0.720 62.487 63.200 0.013 0.000 0.772 181 S HN 0.863 nan 8.310 nan 0.000 0.529 182 N N 1.104 119.826 118.700 0.038 0.000 2.918 182 N HA 0.300 5.040 4.740 -0.001 0.000 0.270 182 N C -2.522 173.019 175.510 0.052 0.000 1.536 182 N CA -2.155 50.920 53.050 0.041 0.000 0.877 182 N CB 0.798 39.310 38.487 0.042 0.000 1.190 182 N HN 0.174 nan 8.380 nan 0.000 0.492 183 P HA -0.014 nan 4.420 nan 0.000 0.239 183 P C 0.549 177.892 177.300 0.072 0.000 1.184 183 P CA 0.485 63.631 63.100 0.076 0.000 0.760 183 P CB 0.510 32.257 31.700 0.078 0.000 0.884 184 L N -0.740 120.519 121.223 0.061 0.000 2.769 184 L HA 0.254 4.594 4.340 -0.001 0.000 0.240 184 L C 0.448 177.364 176.870 0.077 0.000 1.163 184 L CA -0.191 54.687 54.840 0.063 0.000 0.962 184 L CB 0.258 42.343 42.059 0.043 0.000 1.258 184 L HN -0.172 nan 8.230 nan 0.000 0.513 185 I N -0.074 120.546 120.570 0.084 0.000 2.382 185 I HA 0.173 4.342 4.170 -0.001 0.000 0.286 185 I C -0.452 175.747 176.117 0.136 0.000 1.002 185 I CA -0.508 60.860 61.300 0.113 0.000 1.135 185 I CB 1.341 39.396 38.000 0.092 0.000 1.288 185 I HN -0.080 nan 8.210 nan 0.000 0.448 186 F N 7.760 127.738 119.950 0.048 0.000 2.462 186 F HA 0.220 4.747 4.527 -0.001 0.000 0.360 186 F C 0.283 176.226 175.800 0.237 0.000 1.134 186 F CA 0.385 58.414 58.000 0.049 0.000 1.148 186 F CB -0.022 38.916 39.000 -0.102 0.000 1.147 186 F HN 0.631 nan 8.300 nan 0.000 0.550 187 D N 2.368 122.846 120.400 0.129 0.000 2.921 187 D HA 0.115 4.755 4.640 -0.001 0.000 0.329 187 D C -0.297 176.159 176.300 0.259 0.000 1.293 187 D CA -0.678 53.533 54.000 0.352 0.000 0.964 187 D CB 0.055 40.976 40.800 0.202 0.000 1.435 187 D HN 0.219 nan 8.370 nan 0.000 0.548 188 N N -0.587 118.273 118.700 0.267 0.000 2.370 188 N HA -0.034 4.705 4.740 -0.001 0.000 0.198 188 N C 0.768 176.334 175.510 0.094 0.000 1.156 188 N CA 0.524 53.689 53.050 0.191 0.000 0.839 188 N CB -0.321 38.327 38.487 0.267 0.000 0.989 188 N HN 0.356 nan 8.380 nan 0.000 0.468 189 S N -0.638 115.084 115.700 0.035 0.000 2.423 189 S HA -0.200 4.270 4.470 -0.001 0.000 0.231 189 S C 1.775 176.355 174.600 -0.033 0.000 1.014 189 S CA 0.209 58.419 58.200 0.016 0.000 0.965 189 S CB -0.930 62.284 63.200 0.022 0.000 0.785 189 S HN 0.467 nan 8.310 nan 0.000 0.495 190 Y N 2.226 122.360 120.300 -0.275 0.000 2.151 190 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 190 Y C 1.610 177.258 175.900 -0.421 0.000 1.166 190 Y CA 1.683 59.538 58.100 -0.409 0.000 1.163 190 Y CB -0.626 37.401 38.460 -0.721 0.000 0.974 190 Y HN 0.242 nan 8.280 nan 0.000 0.511 191 F N 0.022 119.872 119.950 -0.167 0.000 2.206 191 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 191 F C 2.765 178.473 175.800 -0.155 0.000 1.090 191 F CA 1.623 59.500 58.000 -0.205 0.000 1.323 191 F CB -1.359 37.587 39.000 -0.089 0.000 1.028 191 F HN 0.143 nan 8.300 nan 0.000 0.492 192 T N -2.181 112.412 114.554 0.066 0.000 2.788 192 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 192 T C 1.715 176.398 174.700 -0.028 0.000 1.044 192 T CA 1.374 63.489 62.100 0.025 0.000 1.139 192 T CB -0.331 68.557 68.868 0.033 0.000 0.867 192 T HN 0.128 nan 8.240 nan 0.000 0.454 193 E N 1.252 121.410 120.200 -0.071 0.000 2.106 193 E HA 0.088 4.438 4.350 -0.001 0.000 0.192 193 E C 2.323 178.854 176.600 -0.115 0.000 0.984 193 E CA 0.488 56.840 56.400 -0.081 0.000 0.806 193 E CB -0.525 29.133 29.700 -0.069 0.000 0.750 193 E HN 0.491 nan 8.360 nan 0.000 0.458 194 L N 0.402 121.501 121.223 -0.206 0.000 2.012 194 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 194 L C 2.504 179.325 176.870 -0.081 0.000 1.073 194 L CA 0.956 55.681 54.840 -0.192 0.000 0.748 194 L CB -0.297 41.583 42.059 -0.298 0.000 0.891 194 L HN 0.130 nan 8.230 nan 0.000 0.431 195 L N -0.840 120.354 121.223 -0.048 0.000 2.093 195 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 195 L C 2.549 179.408 176.870 -0.018 0.000 1.085 195 L CA 1.389 56.218 54.840 -0.018 0.000 0.755 195 L CB -0.497 41.562 42.059 -0.001 0.000 0.904 195 L HN 0.355 nan 8.230 nan 0.000 0.435 196 S N -0.566 115.121 115.700 -0.023 0.000 2.607 196 S HA 0.270 4.739 4.470 -0.001 0.000 0.224 196 S C 1.025 175.615 174.600 -0.017 0.000 0.969 196 S CA 0.115 58.305 58.200 -0.016 0.000 0.927 196 S CB -0.511 62.680 63.200 -0.015 0.000 0.772 196 S HN 0.573 nan 8.310 nan 0.000 0.533 197 G N 0.996 109.784 108.800 -0.021 0.000 2.760 197 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.246 197 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.246 197 G C -0.942 173.945 174.900 -0.022 0.000 1.359 197 G CA -0.647 44.442 45.100 -0.018 0.000 0.861 197 G HN 0.370 nan 8.290 nan 0.000 0.541 198 E N 0.841 121.030 120.200 -0.018 0.000 2.292 198 E HA 0.152 4.502 4.350 -0.001 0.000 0.265 198 E C 0.662 177.250 176.600 -0.021 0.000 1.093 198 E CA 0.168 56.555 56.400 -0.021 0.000 0.922 198 E CB 0.999 30.690 29.700 -0.015 0.000 1.001 198 E HN 0.537 nan 8.360 nan 0.000 0.444 199 K N 3.204 123.589 120.400 -0.026 0.000 2.172 199 K HA 0.076 4.396 4.320 -0.001 0.000 0.276 199 K C -0.054 176.529 176.600 -0.028 0.000 1.013 199 K CA -0.632 55.641 56.287 -0.023 0.000 0.913 199 K CB 0.930 33.417 32.500 -0.021 0.000 1.055 199 K HN 0.170 nan 8.250 nan 0.000 0.461 200 E N 1.941 122.127 120.200 -0.024 0.000 2.452 200 E HA 0.067 4.416 4.350 -0.001 0.000 0.261 200 E C 0.765 177.345 176.600 -0.034 0.000 0.987 200 E CA 1.951 58.334 56.400 -0.028 0.000 0.926 200 E CB 0.345 30.032 29.700 -0.022 0.000 0.934 200 E HN 0.796 nan 8.360 nan 0.000 0.452 201 G N 3.266 112.040 108.800 -0.044 0.000 2.299 201 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.237 201 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.237 201 G C 0.063 174.917 174.900 -0.075 0.000 1.027 201 G CA 0.246 45.314 45.100 -0.053 0.000 0.619 201 G HN 0.447 nan 8.290 nan 0.000 0.513 202 L N 0.641 121.819 121.223 -0.074 0.000 2.344 202 L HA 0.807 5.147 4.340 -0.001 0.000 0.272 202 L C 0.221 177.001 176.870 -0.150 0.000 1.035 202 L CA -1.232 53.547 54.840 -0.102 0.000 0.807 202 L CB 1.586 43.611 42.059 -0.057 0.000 1.237 202 L HN 0.170 nan 8.230 nan 0.000 0.442 203 L N 2.034 123.092 121.223 -0.274 0.000 2.307 203 L HA 0.389 4.729 4.340 -0.001 0.000 0.282 203 L C -0.719 175.970 176.870 -0.301 0.000 1.051 203 L CA 0.290 54.900 54.840 -0.383 0.000 0.804 203 L CB 1.286 42.895 42.059 -0.749 0.000 1.197 203 L HN 0.556 nan 8.230 nan 0.000 0.431 204 Q N 5.222 124.939 119.800 -0.139 0.000 2.310 204 Q HA 0.485 4.825 4.340 -0.001 0.000 0.270 204 Q C -1.209 174.781 176.000 -0.016 0.000 1.025 204 Q CA -0.652 55.158 55.803 0.011 0.000 0.772 204 Q CB 2.183 30.931 28.738 0.018 0.000 1.253 204 Q HN 0.615 nan 8.270 nan 0.000 0.450 205 L N 3.273 124.515 121.223 0.031 0.000 2.452 205 L HA 0.142 4.482 4.340 -0.001 0.000 0.267 205 L C -1.423 175.433 176.870 -0.023 0.000 1.188 205 L CA -1.568 53.169 54.840 -0.170 0.000 0.821 205 L CB 0.120 42.069 42.059 -0.183 0.000 1.102 205 L HN 0.407 nan 8.230 nan 0.000 0.470 206 P HA -0.199 nan 4.420 nan 0.000 0.217 206 P C 1.546 178.894 177.300 0.080 0.000 1.148 206 P CA 1.521 64.654 63.100 0.055 0.000 0.828 206 P CB 0.092 31.843 31.700 0.084 0.000 0.783 207 S N -1.026 114.722 115.700 0.080 0.000 2.382 207 S HA -0.184 4.286 4.470 -0.001 0.000 0.228 207 S C 1.683 176.364 174.600 0.134 0.000 1.027 207 S CA 1.400 59.676 58.200 0.127 0.000 0.991 207 S CB -1.307 61.985 63.200 0.152 0.000 0.823 207 S HN 0.120 nan 8.310 nan 0.000 0.469 208 D N 2.289 122.792 120.400 0.172 0.000 2.097 208 D HA -0.080 4.559 4.640 -0.001 0.000 0.195 208 D C 1.937 178.300 176.300 0.105 0.000 0.989 208 D CA 1.304 55.423 54.000 0.198 0.000 0.827 208 D CB -0.294 40.684 40.800 0.296 0.000 0.966 208 D HN 0.537 nan 8.370 nan 0.000 0.456 209 K N 0.938 121.389 120.400 0.086 0.000 2.209 209 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 209 K C 2.136 178.791 176.600 0.091 0.000 1.048 209 K CA 0.877 57.203 56.287 0.066 0.000 0.940 209 K CB -0.054 32.480 32.500 0.057 0.000 0.729 209 K HN 0.024 nan 8.250 nan 0.000 0.451 210 A N 1.504 124.394 122.820 0.118 0.000 2.019 210 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 210 A C 2.028 179.746 177.584 0.222 0.000 1.164 210 A CA 1.147 53.280 52.037 0.159 0.000 0.644 210 A CB -0.589 18.521 19.000 0.183 0.000 0.805 210 A HN 0.183 nan 8.150 nan 0.000 0.449 211 L N -0.996 120.342 121.223 0.191 0.000 2.201 211 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 211 L C 2.207 179.204 176.870 0.213 0.000 1.105 211 L CA 0.713 55.694 54.840 0.235 0.000 0.775 211 L CB -0.413 41.718 42.059 0.120 0.000 0.913 211 L HN 0.373 nan 8.230 nan 0.000 0.440 212 L N -0.942 120.361 121.223 0.132 0.000 2.270 212 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 212 L C 2.476 179.391 176.870 0.076 0.000 1.104 212 L CA 0.958 55.850 54.840 0.087 0.000 0.804 212 L CB -0.219 41.870 42.059 0.050 0.000 0.937 212 L HN 0.296 nan 8.230 nan 0.000 0.450 213 S N -2.755 112.998 115.700 0.087 0.000 2.535 213 S HA 0.007 4.477 4.470 -0.001 0.000 0.214 213 S C 0.420 175.042 174.600 0.036 0.000 0.980 213 S CA -0.465 57.768 58.200 0.055 0.000 0.907 213 S CB -0.220 63.012 63.200 0.053 0.000 0.790 213 S HN 0.292 nan 8.310 nan 0.000 0.510 214 D N 2.476 122.908 120.400 0.053 0.000 2.264 214 D HA 0.369 5.009 4.640 -0.001 0.000 0.250 214 D C -1.650 174.600 176.300 -0.083 0.000 1.113 214 D CA -2.210 51.754 54.000 -0.059 0.000 0.871 214 D CB 1.515 42.197 40.800 -0.196 0.000 1.167 214 D HN -0.051 nan 8.370 nan 0.000 0.447 215 P HA -0.137 nan 4.420 nan 0.000 0.220 215 P C 1.076 178.318 177.300 -0.096 0.000 1.148 215 P CA 0.513 63.562 63.100 -0.084 0.000 0.803 215 P CB 0.258 31.910 31.700 -0.080 0.000 0.782 216 V N -1.540 118.266 119.914 -0.179 0.000 2.374 216 V HA -0.121 3.999 4.120 -0.001 0.000 0.241 216 V C 2.202 178.295 176.094 -0.002 0.000 1.034 216 V CA 1.383 63.599 62.300 -0.141 0.000 1.037 216 V CB -1.329 30.357 31.823 -0.228 0.000 0.682 216 V HN -0.091 nan 8.190 nan 0.000 0.463 217 F N 0.953 120.891 119.950 -0.019 0.000 2.171 217 F HA -0.099 4.428 4.527 0.000 0.000 0.300 217 F C 2.543 178.319 175.800 -0.040 0.000 1.090 217 F CA 1.416 59.404 58.000 -0.020 0.000 1.293 217 F CB -1.039 37.967 39.000 0.010 0.000 1.013 217 F HN 0.101 nan 8.300 nan 0.000 0.486 218 R N 0.921 121.505 120.500 0.141 0.000 2.070 218 R HA -0.107 4.233 4.340 -0.001 0.000 0.233 218 R C -0.776 175.517 176.300 -0.012 0.000 1.137 218 R CA 1.549 57.684 56.100 0.060 0.000 0.945 218 R CB -1.955 28.367 30.300 0.036 0.000 0.845 218 R HN 0.109 nan 8.270 nan 0.000 0.430 219 P HA -0.138 nan 4.420 nan 0.000 0.216 219 P C 1.147 178.338 177.300 -0.180 0.000 1.150 219 P CA 1.349 64.399 63.100 -0.083 0.000 0.843 219 P CB -0.082 31.581 31.700 -0.063 0.000 0.787 220 L N -1.396 119.702 121.223 -0.207 0.000 2.017 220 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 220 L C 2.423 178.871 176.870 -0.704 0.000 1.073 220 L CA 1.383 55.923 54.840 -0.499 0.000 0.745 220 L CB -1.262 40.612 42.059 -0.308 0.000 0.894 220 L HN -0.146 nan 8.230 nan 0.000 0.432 221 V N -0.085 119.646 119.914 -0.305 0.000 2.282 221 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 221 V C 2.161 178.129 176.094 -0.209 0.000 1.057 221 V CA 2.100 64.291 62.300 -0.181 0.000 1.032 221 V CB -0.589 31.285 31.823 0.085 0.000 0.645 221 V HN 0.460 nan 8.190 nan 0.000 0.447 222 D N -0.319 119.986 120.400 -0.157 0.000 2.123 222 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 222 D C 2.162 178.378 176.300 -0.141 0.000 0.992 222 D CA 1.546 55.479 54.000 -0.111 0.000 0.833 222 D CB -0.247 40.505 40.800 -0.079 0.000 0.954 222 D HN 0.474 nan 8.370 nan 0.000 0.455 223 K N -0.372 119.878 120.400 -0.250 0.000 2.057 223 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 223 K C 1.885 178.425 176.600 -0.100 0.000 1.049 223 K CA 1.013 57.173 56.287 -0.211 0.000 0.931 223 K CB -0.070 32.245 32.500 -0.309 0.000 0.714 223 K HN 0.087 nan 8.250 nan 0.000 0.440 224 Y N 0.176 120.327 120.300 -0.248 0.000 2.337 224 Y HA 0.086 4.636 4.550 -0.000 0.000 0.293 224 Y C 2.333 178.118 175.900 -0.192 0.000 1.123 224 Y CA 0.373 58.269 58.100 -0.340 0.000 1.201 224 Y CB -0.885 36.897 38.460 -1.130 0.000 1.011 224 Y HN 0.163 nan 8.280 nan 0.000 0.545 225 A N -0.042 122.780 122.820 0.003 0.000 1.969 225 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 225 A C 2.405 180.022 177.584 0.055 0.000 1.169 225 A CA 1.680 53.762 52.037 0.076 0.000 0.635 225 A CB -0.891 18.146 19.000 0.062 0.000 0.810 225 A HN 0.333 nan 8.150 nan 0.000 0.445 226 A N -1.806 121.033 122.820 0.032 0.000 2.081 226 A HA 0.185 4.505 4.320 -0.001 0.000 0.214 226 A C 0.705 178.314 177.584 0.042 0.000 1.158 226 A CA 1.161 53.215 52.037 0.027 0.000 0.724 226 A CB 0.139 19.143 19.000 0.006 0.000 0.826 226 A HN 0.322 nan 8.150 nan 0.000 0.463 227 D N -1.061 119.385 120.400 0.076 0.000 2.411 227 D HA 0.129 4.768 4.640 -0.001 0.000 0.239 227 D C 0.470 176.857 176.300 0.144 0.000 1.307 227 D CA -0.278 53.775 54.000 0.088 0.000 0.930 227 D CB 0.587 41.441 40.800 0.090 0.000 1.395 227 D HN 0.335 nan 8.370 nan 0.000 0.536 228 E N 1.688 121.940 120.200 0.087 0.000 2.153 228 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 228 E C 0.578 177.168 176.600 -0.017 0.000 0.988 228 E CA 1.239 57.685 56.400 0.077 0.000 0.811 228 E CB 0.390 30.039 29.700 -0.085 0.000 0.746 228 E HN 0.310 nan 8.360 nan 0.000 0.466 229 D N 0.247 120.619 120.400 -0.047 0.000 2.144 229 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 229 D C 1.784 178.154 176.300 0.116 0.000 0.984 229 D CA 1.359 55.351 54.000 -0.013 0.000 0.834 229 D CB -0.268 40.531 40.800 -0.003 0.000 0.955 229 D HN 0.335 nan 8.370 nan 0.000 0.465 230 A N 0.432 123.346 122.820 0.157 0.000 1.929 230 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 230 A C 2.014 179.763 177.584 0.275 0.000 1.176 230 A CA 0.649 52.816 52.037 0.217 0.000 0.628 230 A CB -0.826 18.313 19.000 0.230 0.000 0.816 230 A HN 0.207 nan 8.150 nan 0.000 0.444 231 F N 0.177 120.186 119.950 0.099 0.000 2.069 231 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 231 F C 1.848 177.720 175.800 0.120 0.000 1.113 231 F CA 1.408 59.265 58.000 -0.238 0.000 1.214 231 F CB -0.787 38.119 39.000 -0.157 0.000 0.978 231 F HN 0.215 nan 8.300 nan 0.000 0.474 232 F N 0.763 120.517 119.950 -0.328 0.000 2.126 232 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 232 F C 2.638 178.344 175.800 -0.158 0.000 1.096 232 F CA 1.145 58.969 58.000 -0.293 0.000 1.255 232 F CB -1.621 37.316 39.000 -0.105 0.000 0.997 232 F HN 0.118 nan 8.300 nan 0.000 0.479 233 A N 0.056 122.941 122.820 0.109 0.000 1.845 233 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 233 A C 2.046 179.645 177.584 0.026 0.000 1.195 233 A CA 2.042 54.117 52.037 0.062 0.000 0.616 233 A CB -1.004 18.048 19.000 0.087 0.000 0.832 233 A HN 0.287 nan 8.150 nan 0.000 0.443 234 D N -1.759 118.669 120.400 0.047 0.000 2.123 234 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 234 D C 1.679 177.964 176.300 -0.024 0.000 0.992 234 D CA 1.555 55.590 54.000 0.058 0.000 0.833 234 D CB -0.489 40.428 40.800 0.194 0.000 0.954 234 D HN 0.607 nan 8.370 nan 0.000 0.455 235 Y N 1.440 121.611 120.300 -0.215 0.000 2.145 235 Y HA -0.209 4.341 4.550 -0.001 0.000 0.286 235 Y C 2.306 178.118 175.900 -0.147 0.000 1.145 235 Y CA 1.936 59.898 58.100 -0.230 0.000 1.148 235 Y CB -0.374 37.731 38.460 -0.592 0.000 0.981 235 Y HN -0.040 nan 8.280 nan 0.000 0.507 236 A N 0.022 122.758 122.820 -0.140 0.000 1.902 236 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 236 A C 2.221 179.708 177.584 -0.161 0.000 1.181 236 A CA 1.896 53.833 52.037 -0.168 0.000 0.623 236 A CB -0.948 17.983 19.000 -0.115 0.000 0.818 236 A HN 0.662 nan 8.150 nan 0.000 0.443 237 E N -0.216 119.922 120.200 -0.105 0.000 2.038 237 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 237 E C 2.189 178.743 176.600 -0.077 0.000 1.000 237 E CA 1.180 57.545 56.400 -0.059 0.000 0.803 237 E CB -0.263 29.427 29.700 -0.016 0.000 0.750 237 E HN 0.542 nan 8.360 nan 0.000 0.448 238 A N 0.143 122.883 122.820 -0.134 0.000 1.873 238 A HA -0.228 4.092 4.320 -0.001 0.000 0.215 238 A C 2.002 179.496 177.584 -0.149 0.000 1.186 238 A CA 1.883 53.841 52.037 -0.131 0.000 0.616 238 A CB -0.960 17.948 19.000 -0.153 0.000 0.823 238 A HN 0.566 nan 8.150 nan 0.000 0.442 239 H N -1.041 117.759 119.070 -0.451 0.000 2.353 239 H HA -0.165 4.391 4.556 -0.001 0.000 0.300 239 H C 2.318 177.547 175.328 -0.164 0.000 1.090 239 H CA 1.560 57.385 56.048 -0.372 0.000 1.327 239 H CB -0.028 29.383 29.762 -0.585 0.000 1.383 239 H HN 0.625 nan 8.280 nan 0.000 0.508 240 Q N 0.789 120.615 119.800 0.043 0.000 2.077 240 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 240 Q C 2.110 178.153 176.000 0.072 0.000 0.989 240 Q CA 2.093 57.932 55.803 0.061 0.000 0.853 240 Q CB 0.061 28.816 28.738 0.029 0.000 0.907 240 Q HN 0.461 nan 8.270 nan 0.000 0.418 241 K N -0.002 120.417 120.400 0.032 0.000 2.026 241 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 241 K C 2.142 178.745 176.600 0.004 0.000 1.048 241 K CA 1.295 57.594 56.287 0.020 0.000 0.929 241 K CB -0.287 32.221 32.500 0.013 0.000 0.713 241 K HN 0.167 nan 8.250 nan 0.000 0.439 242 L N 1.455 122.678 121.223 -0.001 0.000 1.989 242 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 242 L C 2.236 179.080 176.870 -0.043 0.000 1.071 242 L CA 2.260 57.085 54.840 -0.026 0.000 0.749 242 L CB -0.852 41.174 42.059 -0.055 0.000 0.890 242 L HN 0.243 nan 8.230 nan 0.000 0.431 243 S N -1.802 113.906 115.700 0.013 0.000 2.469 243 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 243 S C 1.543 176.132 174.600 -0.019 0.000 0.998 243 S CA 1.293 59.506 58.200 0.021 0.000 0.957 243 S CB -0.557 62.739 63.200 0.160 0.000 0.764 243 S HN 0.702 nan 8.310 nan 0.000 0.514 244 E N 0.264 120.479 120.200 0.026 0.000 2.498 244 E HA 0.323 4.673 4.350 -0.001 0.000 0.203 244 E C -0.445 176.144 176.600 -0.018 0.000 1.013 244 E CA -0.360 56.119 56.400 0.131 0.000 0.927 244 E CB 0.284 30.117 29.700 0.223 0.000 1.012 244 E HN 0.511 nan 8.360 nan 0.000 0.482 245 L N 1.125 122.224 121.223 -0.206 0.000 2.601 245 L HA -0.051 4.289 4.340 -0.001 0.000 0.277 245 L C 1.400 177.835 176.870 -0.725 0.000 1.219 245 L CA 0.918 55.426 54.840 -0.554 0.000 0.915 245 L CB 0.013 41.736 42.059 -0.559 0.000 1.160 245 L HN 0.380 nan 8.230 nan 0.000 0.494 246 G N 3.164 111.376 108.800 -0.980 0.000 2.175 246 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 246 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 246 G C -0.259 174.846 174.900 0.343 0.000 0.979 246 G CA 0.258 45.199 45.100 -0.265 0.000 0.663 246 G HN 0.523 nan 8.290 nan 0.000 0.533 247 F N 0.407 120.392 119.950 0.058 0.000 2.493 247 F HA 0.648 5.175 4.527 -0.001 0.000 0.329 247 F C 0.574 176.359 175.800 -0.024 0.000 1.126 247 F CA -0.824 57.256 58.000 0.134 0.000 0.937 247 F CB 1.570 40.634 39.000 0.107 0.000 1.146 247 F HN 1.427 nan 8.300 nan 0.000 0.442 248 A N 3.530 125.999 122.820 -0.585 0.000 2.791 248 A HA -0.062 4.258 4.320 -0.001 0.000 0.292 248 A C 0.124 177.441 177.584 -0.445 0.000 1.487 248 A CA 1.380 53.001 52.037 -0.693 0.000 0.760 248 A CB -2.630 15.642 19.000 -1.214 0.000 1.031 248 A HN 1.143 nan 8.150 nan 0.000 0.503 249 D N 0.000 120.259 120.400 -0.234 0.000 6.856 249 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 249 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 249 D CB 0.000 40.698 40.800 -0.171 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683