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 3m9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLINARLIAF EDQWVPALNA PLKQAILADS QDAQLAAAMT YSVLAGGKRL DATA SEQUENCE RPLLTVATMQ SLGVTFVPER HWRPVMALEL LHTYSLIHDD LPAMDNDALR DATA SEQUENCE RGEPTNHVKF GAGMATLAGD GLLTLAFQWL TATDLPATMQ AALVQALATA DATA SEQUENCE AGPSGMVAGQ AKDIQSEHVN LPLSQLRVLH KEKTGALLHY AVQAGLILGQ DATA SEQUENCE APEAQWPAYL QFADAFGLAF QIYDDILDVV SXXXXXXXXX XXXXDEAKNT DATA SEQUENCE YPGKLGLIGA NQALIDTIHS GQAALQGLPT STQRDDLAAF FSYFDTER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 L N 4.612 125.840 121.223 0.009 0.000 2.141 2 L HA 0.073 4.413 4.340 0.000 0.000 0.209 2 L C 2.343 179.213 176.870 -0.000 0.000 1.094 2 L CA 1.222 56.065 54.840 0.004 0.000 0.763 2 L CB -0.307 41.754 42.059 0.003 0.000 0.908 2 L HN 0.797 nan 8.230 nan 0.000 0.437 3 I N 0.217 120.790 120.570 0.005 0.000 2.252 3 I HA -0.291 3.879 4.170 0.000 0.000 0.245 3 I C 2.114 178.225 176.117 -0.010 0.000 1.102 3 I CA 1.367 62.667 61.300 0.001 0.000 1.385 3 I CB -0.031 37.985 38.000 0.027 0.000 1.064 3 I HN 0.323 nan 8.210 nan 0.000 0.414 4 N N 1.599 120.299 118.700 0.001 0.000 2.084 4 N HA -0.159 4.582 4.740 0.000 0.000 0.190 4 N C 1.868 177.369 175.510 -0.014 0.000 1.030 4 N CA 1.735 54.781 53.050 -0.007 0.000 0.849 4 N CB -0.657 37.832 38.487 0.003 0.000 1.012 4 N HN 0.488 nan 8.380 nan 0.000 0.423 5 A N 0.912 123.728 122.820 -0.007 0.000 1.933 5 A HA -0.137 4.183 4.320 0.000 0.000 0.218 5 A C 2.213 179.796 177.584 -0.002 0.000 1.175 5 A CA 1.458 53.493 52.037 -0.003 0.000 0.628 5 A CB -0.501 18.500 19.000 0.001 0.000 0.814 5 A HN 0.295 nan 8.150 nan 0.000 0.444 6 R N -0.797 119.694 120.500 -0.015 0.000 2.075 6 R HA -0.106 4.234 4.340 0.000 0.000 0.232 6 R C 2.022 178.300 176.300 -0.036 0.000 1.126 6 R CA 1.674 57.761 56.100 -0.021 0.000 0.963 6 R CB -0.408 29.865 30.300 -0.046 0.000 0.858 6 R HN 0.411 nan 8.270 nan 0.000 0.435 7 L N 0.961 122.132 121.223 -0.087 0.000 2.056 7 L HA -0.122 4.218 4.340 0.000 0.000 0.207 7 L C 2.032 178.892 176.870 -0.016 0.000 1.078 7 L CA 1.542 56.299 54.840 -0.139 0.000 0.749 7 L CB -0.370 41.563 42.059 -0.210 0.000 0.901 7 L HN 0.225 nan 8.230 nan 0.000 0.433 8 I N 0.151 120.720 120.570 -0.002 0.000 2.226 8 I HA -0.255 3.915 4.170 0.000 0.000 0.245 8 I C 2.674 178.817 176.117 0.044 0.000 1.100 8 I CA 1.471 62.783 61.300 0.020 0.000 1.374 8 I CB -1.905 36.099 38.000 0.007 0.000 1.057 8 I HN 0.365 nan 8.210 nan 0.000 0.413 9 A N 0.383 123.235 122.820 0.053 0.000 1.902 9 A HA -0.257 4.063 4.320 0.000 0.000 0.217 9 A C 2.303 179.959 177.584 0.122 0.000 1.181 9 A CA 1.340 53.416 52.037 0.065 0.000 0.623 9 A CB -1.036 18.001 19.000 0.062 0.000 0.818 9 A HN 0.360 nan 8.150 nan 0.000 0.443 10 F N 0.910 120.867 119.950 0.012 0.000 2.102 10 F HA -0.155 4.372 4.527 0.000 0.000 0.298 10 F C 2.248 178.140 175.800 0.153 0.000 1.105 10 F CA 2.207 60.266 58.000 0.099 0.000 1.239 10 F CB -0.330 38.657 39.000 -0.022 0.000 0.991 10 F HN 0.367 nan 8.300 nan 0.000 0.474 11 E N -0.217 120.057 120.200 0.122 0.000 2.085 11 E HA -0.237 4.113 4.350 0.000 0.000 0.194 11 E C 1.839 178.440 176.600 0.002 0.000 0.994 11 E CA 1.465 57.894 56.400 0.049 0.000 0.801 11 E CB -0.274 29.473 29.700 0.078 0.000 0.743 11 E HN 0.413 nan 8.360 nan 0.000 0.453 12 D N 0.211 120.611 120.400 -0.001 0.000 2.178 12 D HA -0.169 4.471 4.640 0.000 0.000 0.201 12 D C 1.863 178.109 176.300 -0.090 0.000 0.980 12 D CA 0.924 54.905 54.000 -0.030 0.000 0.842 12 D CB -0.137 40.651 40.800 -0.020 0.000 0.948 12 D HN 0.205 nan 8.370 nan 0.000 0.472 13 Q N -1.212 118.501 119.800 -0.145 0.000 2.096 13 Q HA -0.102 4.239 4.340 0.000 0.000 0.197 13 Q C 1.719 177.455 176.000 -0.440 0.000 0.964 13 Q CA 0.935 56.546 55.803 -0.319 0.000 0.838 13 Q CB -0.002 28.486 28.738 -0.417 0.000 0.906 13 Q HN 0.312 nan 8.270 nan 0.000 0.444 14 W N -0.592 120.504 121.300 -0.340 0.000 2.588 14 W HA 0.044 4.704 4.660 0.000 0.000 0.277 14 W C 2.078 178.462 176.519 -0.224 0.000 1.221 14 W CA 0.030 57.147 57.345 -0.381 0.000 1.355 14 W CB -0.002 29.043 29.460 -0.691 0.000 1.083 14 W HN -0.064 nan 8.180 nan 0.000 0.581 15 V N 1.812 121.749 119.914 0.040 0.000 2.287 15 V HA -0.263 3.857 4.120 0.000 0.000 0.248 15 V C -0.493 175.630 176.094 0.049 0.000 1.053 15 V CA 2.039 64.371 62.300 0.053 0.000 1.027 15 V CB -2.104 29.749 31.823 0.051 0.000 0.646 15 V HN -0.013 nan 8.190 nan 0.000 0.447 16 P HA -0.095 nan 4.420 nan 0.000 0.217 16 P C 1.639 178.941 177.300 0.003 0.000 1.150 16 P CA 1.895 64.995 63.100 -0.001 0.000 0.832 16 P CB -0.144 31.532 31.700 -0.040 0.000 0.787 17 A N -0.520 122.279 122.820 -0.035 0.000 1.930 17 A HA -0.127 4.193 4.320 0.000 0.000 0.217 17 A C 2.212 179.876 177.584 0.134 0.000 1.175 17 A CA 1.302 53.325 52.037 -0.023 0.000 0.627 17 A CB -1.591 17.313 19.000 -0.160 0.000 0.815 17 A HN 0.112 nan 8.150 nan 0.000 0.443 18 L N -0.478 120.877 121.223 0.220 0.000 2.109 18 L HA -0.146 4.194 4.340 0.000 0.000 0.207 18 L C 2.192 179.352 176.870 0.482 0.000 1.086 18 L CA 1.024 56.118 54.840 0.423 0.000 0.760 18 L CB -0.552 41.654 42.059 0.246 0.000 0.910 18 L HN 0.327 nan 8.230 nan 0.000 0.437 19 N N 0.309 119.166 118.700 0.263 0.000 2.216 19 N HA -0.095 4.645 4.740 0.000 0.000 0.183 19 N C 1.902 177.523 175.510 0.185 0.000 1.017 19 N CA 1.281 54.469 53.050 0.230 0.000 0.861 19 N CB -0.258 38.312 38.487 0.137 0.000 0.986 19 N HN 0.263 nan 8.380 nan 0.000 0.428 20 A N 1.633 124.508 122.820 0.091 0.000 1.884 20 A HA -0.136 4.184 4.320 0.000 0.000 0.219 20 A C -0.372 177.172 177.584 -0.067 0.000 1.197 20 A CA 1.664 53.698 52.037 -0.005 0.000 0.637 20 A CB -1.626 17.340 19.000 -0.057 0.000 0.827 20 A HN 0.286 nan 8.150 nan 0.000 0.450 21 P HA 0.139 nan 4.420 nan 0.000 0.249 21 P C 1.158 178.385 177.300 -0.121 0.000 1.229 21 P CA 0.070 62.919 63.100 -0.419 0.000 0.788 21 P CB -0.005 30.986 31.700 -1.182 0.000 1.072 22 L N 0.151 121.518 121.223 0.241 0.000 1.989 22 L HA -0.221 4.119 4.340 0.000 0.000 0.211 22 L C 2.612 179.678 176.870 0.326 0.000 1.071 22 L CA 1.812 56.943 54.840 0.485 0.000 0.749 22 L CB -0.723 41.596 42.059 0.434 0.000 0.890 22 L HN -0.007 nan 8.230 nan 0.000 0.431 23 K N -0.079 120.436 120.400 0.193 0.000 2.009 23 K HA -0.308 4.012 4.320 0.000 0.000 0.210 23 K C 2.228 178.910 176.600 0.136 0.000 1.049 23 K CA 2.090 58.467 56.287 0.150 0.000 0.929 23 K CB -0.097 32.465 32.500 0.104 0.000 0.714 23 K HN 0.109 nan 8.250 nan 0.000 0.440 24 Q N 0.502 120.354 119.800 0.087 0.000 2.084 24 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 24 Q C 1.722 177.781 176.000 0.099 0.000 0.978 24 Q CA 2.121 57.959 55.803 0.057 0.000 0.844 24 Q CB -0.410 28.322 28.738 -0.010 0.000 0.898 24 Q HN 0.402 nan 8.270 nan 0.000 0.426 25 A N 0.178 123.084 122.820 0.143 0.000 1.898 25 A HA -0.091 4.229 4.320 0.000 0.000 0.216 25 A C 2.168 179.995 177.584 0.405 0.000 1.181 25 A CA 1.434 53.604 52.037 0.223 0.000 0.620 25 A CB -0.682 18.459 19.000 0.236 0.000 0.819 25 A HN 0.483 nan 8.150 nan 0.000 0.442 26 I N -0.910 119.927 120.570 0.446 0.000 2.252 26 I HA -0.224 3.946 4.170 0.000 0.000 0.245 26 I C 2.280 178.521 176.117 0.207 0.000 1.102 26 I CA 0.831 62.339 61.300 0.347 0.000 1.385 26 I CB -0.287 37.859 38.000 0.244 0.000 1.064 26 I HN 0.222 nan 8.210 nan 0.000 0.414 27 L N 0.829 122.150 121.223 0.163 0.000 2.017 27 L HA -0.170 4.170 4.340 0.000 0.000 0.208 27 L C 2.688 179.622 176.870 0.106 0.000 1.073 27 L CA 2.139 57.046 54.840 0.112 0.000 0.745 27 L CB -1.095 41.018 42.059 0.090 0.000 0.894 27 L HN 0.203 nan 8.230 nan 0.000 0.432 28 A N -1.187 121.702 122.820 0.115 0.000 2.024 28 A HA -0.203 4.117 4.320 0.000 0.000 0.220 28 A C 1.706 179.360 177.584 0.116 0.000 1.164 28 A CA 1.954 54.049 52.037 0.097 0.000 0.643 28 A CB -0.482 18.567 19.000 0.082 0.000 0.806 28 A HN 0.426 nan 8.150 nan 0.000 0.451 29 D N -0.450 120.050 120.400 0.168 0.000 2.340 29 D HA 0.183 4.823 4.640 0.000 0.000 0.217 29 D C -0.181 176.190 176.300 0.118 0.000 1.081 29 D CA 0.278 54.385 54.000 0.178 0.000 0.842 29 D CB 0.382 41.370 40.800 0.314 0.000 0.934 29 D HN 0.268 nan 8.370 nan 0.000 0.511 30 S N 0.140 115.895 115.700 0.093 0.000 2.578 30 S HA 0.362 4.832 4.470 0.000 0.000 0.301 30 S C 0.576 175.206 174.600 0.049 0.000 1.091 30 S CA -0.648 57.588 58.200 0.060 0.000 1.032 30 S CB 2.499 65.729 63.200 0.050 0.000 1.064 30 S HN -0.098 nan 8.310 nan 0.000 0.508 31 Q N 1.085 120.907 119.800 0.036 0.000 2.135 31 Q HA 0.313 4.653 4.340 0.000 0.000 0.222 31 Q C -1.150 174.865 176.000 0.026 0.000 0.808 31 Q CA 0.044 55.865 55.803 0.032 0.000 1.049 31 Q CB 0.630 29.385 28.738 0.029 0.000 1.168 31 Q HN 0.704 nan 8.270 nan 0.000 0.483 32 D N -0.990 119.424 120.400 0.024 0.000 2.787 32 D HA 0.514 5.154 4.640 0.000 0.000 0.246 32 D C 0.457 176.771 176.300 0.025 0.000 1.150 32 D CA -0.176 53.837 54.000 0.022 0.000 0.864 32 D CB 1.506 42.315 40.800 0.016 0.000 1.481 32 D HN -0.026 nan 8.370 nan 0.000 0.509 33 A N 3.013 125.852 122.820 0.032 0.000 1.898 33 A HA -0.151 4.169 4.320 0.000 0.000 0.216 33 A C 1.856 179.466 177.584 0.043 0.000 1.181 33 A CA 1.352 53.413 52.037 0.040 0.000 0.620 33 A CB -0.508 18.519 19.000 0.045 0.000 0.819 33 A HN 0.599 nan 8.150 nan 0.000 0.442 34 Q N -0.801 119.026 119.800 0.045 0.000 2.119 34 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 34 Q C 1.834 177.817 176.000 -0.028 0.000 0.972 34 Q CA 1.420 57.258 55.803 0.058 0.000 0.847 34 Q CB -0.407 28.381 28.738 0.084 0.000 0.903 34 Q HN 0.521 nan 8.270 nan 0.000 0.433 35 L N -0.035 121.169 121.223 -0.032 0.000 2.017 35 L HA -0.028 4.313 4.340 0.000 0.000 0.208 35 L C 2.070 178.888 176.870 -0.086 0.000 1.073 35 L CA 2.205 57.002 54.840 -0.072 0.000 0.745 35 L CB -1.108 40.932 42.059 -0.031 0.000 0.894 35 L HN 0.231 nan 8.230 nan 0.000 0.432 36 A N -0.577 122.225 122.820 -0.030 0.000 1.940 36 A HA -0.170 4.150 4.320 0.000 0.000 0.219 36 A C 2.414 179.991 177.584 -0.013 0.000 1.176 36 A CA 1.988 54.023 52.037 -0.003 0.000 0.631 36 A CB -1.148 17.873 19.000 0.036 0.000 0.814 36 A HN 0.586 nan 8.150 nan 0.000 0.446 37 A N -0.485 122.321 122.820 -0.023 0.000 1.929 37 A HA 0.271 4.591 4.320 0.000 0.000 0.216 37 A C 2.460 179.927 177.584 -0.194 0.000 1.176 37 A CA 1.781 53.830 52.037 0.020 0.000 0.628 37 A CB -0.837 18.256 19.000 0.155 0.000 0.816 37 A HN 0.993 nan 8.150 nan 0.000 0.444 38 A N -0.507 121.935 122.820 -0.630 0.000 1.929 38 A HA -0.022 4.298 4.320 0.000 0.000 0.216 38 A C 2.238 179.600 177.584 -0.369 0.000 1.176 38 A CA 1.606 52.935 52.037 -1.179 0.000 0.628 38 A CB -0.486 17.800 19.000 -1.189 0.000 0.816 38 A HN 0.510 nan 8.150 nan 0.000 0.444 39 M N -0.044 119.441 119.600 -0.192 0.000 2.132 39 M HA -0.118 4.362 4.480 0.000 0.000 0.263 39 M C 2.413 178.711 176.300 -0.004 0.000 1.065 39 M CA 1.974 57.229 55.300 -0.075 0.000 1.122 39 M CB -0.722 31.837 32.600 -0.068 0.000 1.365 39 M HN 0.665 nan 8.290 nan 0.000 0.411 40 T N -1.731 112.842 114.554 0.032 0.000 2.821 40 T HA -0.199 4.151 4.350 0.000 0.000 0.267 40 T C 1.682 176.462 174.700 0.134 0.000 1.046 40 T CA 1.072 63.228 62.100 0.093 0.000 1.139 40 T CB -0.879 68.059 68.868 0.117 0.000 0.871 40 T HN 0.406 nan 8.240 nan 0.000 0.454 41 Y N 2.570 122.904 120.300 0.056 0.000 2.128 41 Y HA -0.160 4.391 4.550 0.000 0.000 0.284 41 Y C 2.657 178.619 175.900 0.104 0.000 1.154 41 Y CA 1.668 59.847 58.100 0.132 0.000 1.149 41 Y CB -0.686 37.949 38.460 0.292 0.000 0.976 41 Y HN 0.229 nan 8.280 nan 0.000 0.505 42 S N -0.801 114.911 115.700 0.021 0.000 2.387 42 S HA -0.137 4.333 4.470 0.000 0.000 0.226 42 S C 2.107 176.660 174.600 -0.077 0.000 1.026 42 S CA 1.198 59.347 58.200 -0.084 0.000 0.972 42 S CB -0.529 62.695 63.200 0.039 0.000 0.814 42 S HN 0.328 nan 8.310 nan 0.000 0.477 43 V N 1.937 121.839 119.914 -0.019 0.000 2.358 43 V HA -0.038 4.082 4.120 0.000 0.000 0.246 43 V C 1.741 177.848 176.094 0.021 0.000 1.047 43 V CA 1.322 63.629 62.300 0.012 0.000 1.035 43 V CB -0.570 31.279 31.823 0.043 0.000 0.658 43 V HN 0.442 nan 8.190 nan 0.000 0.452 44 L N 0.450 121.678 121.223 0.007 0.000 2.645 44 L HA 0.202 4.543 4.340 0.000 0.000 0.235 44 L C 1.664 178.506 176.870 -0.046 0.000 1.150 44 L CA 0.244 55.092 54.840 0.014 0.000 0.911 44 L CB -0.435 41.654 42.059 0.049 0.000 1.077 44 L HN 0.270 nan 8.230 nan 0.000 0.438 45 A N 0.407 123.160 122.820 -0.111 0.000 2.916 45 A HA 0.411 4.731 4.320 0.000 0.000 0.254 45 A C 1.576 179.133 177.584 -0.045 0.000 1.544 45 A CA 0.434 52.382 52.037 -0.149 0.000 1.224 45 A CB -1.062 17.780 19.000 -0.262 0.000 1.012 45 A HN 0.513 nan 8.150 nan 0.000 0.636 46 G N -0.726 108.073 108.800 -0.001 0.000 2.198 46 G HA2 -0.085 3.876 3.960 0.000 0.000 0.260 46 G HA3 -0.085 3.876 3.960 0.000 0.000 0.260 46 G C 0.696 175.634 174.900 0.063 0.000 1.025 46 G CA 0.310 45.429 45.100 0.033 0.000 0.769 46 G HN 1.508 nan 8.290 nan 0.000 0.507 47 G N -0.725 108.123 108.800 0.080 0.000 2.491 47 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 47 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 47 G C 0.827 175.801 174.900 0.123 0.000 1.266 47 G CA 0.063 45.238 45.100 0.124 0.000 0.844 47 G HN 0.482 nan 8.290 nan 0.000 0.571 48 K N 0.929 121.419 120.400 0.150 0.000 2.525 48 K HA 0.029 4.349 4.320 0.000 0.000 0.192 48 K C 0.655 177.330 176.600 0.125 0.000 1.029 48 K CA -0.205 56.174 56.287 0.152 0.000 1.029 48 K CB 0.113 32.749 32.500 0.226 0.000 0.814 48 K HN 0.352 nan 8.250 nan 0.000 0.503 49 R N 0.014 120.571 120.500 0.095 0.000 3.525 49 R HA -0.195 4.145 4.340 0.000 0.000 0.276 49 R C 0.928 177.235 176.300 0.012 0.000 1.116 49 R CA 0.464 56.593 56.100 0.048 0.000 0.745 49 R CB -2.691 27.644 30.300 0.058 0.000 1.185 49 R HN 0.310 nan 8.270 nan 0.000 0.454 50 L N 0.756 121.974 121.223 -0.008 0.000 2.043 50 L HA -0.181 4.159 4.340 0.000 0.000 0.212 50 L C 2.426 179.201 176.870 -0.158 0.000 1.075 50 L CA 2.253 57.053 54.840 -0.067 0.000 0.752 50 L CB -0.173 41.784 42.059 -0.170 0.000 0.891 50 L HN 0.296 nan 8.230 nan 0.000 0.432 51 R N -0.239 120.131 120.500 -0.217 0.000 2.062 51 R HA -0.049 4.291 4.340 0.000 0.000 0.229 51 R C -0.394 175.800 176.300 -0.178 0.000 1.128 51 R CA 1.641 57.601 56.100 -0.234 0.000 0.960 51 R CB -1.733 28.425 30.300 -0.236 0.000 0.855 51 R HN 0.451 nan 8.270 nan 0.000 0.432 52 P HA -0.121 nan 4.420 nan 0.000 0.221 52 P C 1.181 178.398 177.300 -0.140 0.000 1.150 52 P CA 1.185 64.213 63.100 -0.119 0.000 0.800 52 P CB -0.002 31.648 31.700 -0.084 0.000 0.787 53 L N -1.004 120.175 121.223 -0.073 0.000 2.046 53 L HA -0.153 4.187 4.340 0.000 0.000 0.208 53 L C 2.754 179.645 176.870 0.036 0.000 1.077 53 L CA 1.253 56.128 54.840 0.059 0.000 0.747 53 L CB -0.994 41.218 42.059 0.255 0.000 0.896 53 L HN -0.084 nan 8.230 nan 0.000 0.432 54 L N -0.879 120.198 121.223 -0.243 0.000 2.083 54 L HA -0.205 4.135 4.340 0.000 0.000 0.209 54 L C 2.613 179.226 176.870 -0.429 0.000 1.083 54 L CA 1.445 55.923 54.840 -0.603 0.000 0.752 54 L CB -0.655 40.954 42.059 -0.750 0.000 0.899 54 L HN 0.279 nan 8.230 nan 0.000 0.433 55 T N -0.857 113.500 114.554 -0.329 0.000 2.708 55 T HA -0.161 4.189 4.350 0.000 0.000 0.266 55 T C 1.972 176.502 174.700 -0.283 0.000 1.037 55 T CA 1.424 63.336 62.100 -0.313 0.000 1.146 55 T CB -0.243 68.473 68.868 -0.253 0.000 0.865 55 T HN 0.055 nan 8.240 nan 0.000 0.435 56 V N 1.832 121.586 119.914 -0.268 0.000 2.295 56 V HA -0.186 3.934 4.120 0.000 0.000 0.246 56 V C 2.924 178.875 176.094 -0.238 0.000 1.049 56 V CA 1.760 63.859 62.300 -0.334 0.000 1.024 56 V CB -1.289 30.123 31.823 -0.685 0.000 0.648 56 V HN 0.538 nan 8.190 nan 0.000 0.447 57 A N -0.247 122.487 122.820 -0.144 0.000 1.908 57 A HA -0.250 4.071 4.320 0.000 0.000 0.218 57 A C 2.403 179.839 177.584 -0.247 0.000 1.181 57 A CA 2.652 54.550 52.037 -0.231 0.000 0.627 57 A CB -1.062 17.790 19.000 -0.248 0.000 0.818 57 A HN 0.516 nan 8.150 nan 0.000 0.445 58 T N 0.932 115.308 114.554 -0.295 0.000 2.674 58 T HA -0.224 4.126 4.350 0.000 0.000 0.265 58 T C 2.038 176.548 174.700 -0.317 0.000 1.039 58 T CA 2.144 64.055 62.100 -0.315 0.000 1.150 58 T CB -0.495 68.120 68.868 -0.421 0.000 0.864 58 T HN 0.744 nan 8.240 nan 0.000 0.427 59 M N 1.021 120.441 119.600 -0.300 0.000 2.117 59 M HA -0.084 4.396 4.480 0.000 0.000 0.262 59 M C 2.160 178.355 176.300 -0.176 0.000 1.065 59 M CA 1.716 56.858 55.300 -0.263 0.000 1.114 59 M CB -0.678 31.759 32.600 -0.272 0.000 1.361 59 M HN 0.120 nan 8.290 nan 0.000 0.408 60 Q N 1.223 120.939 119.800 -0.141 0.000 2.172 60 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 60 Q C 2.425 178.391 176.000 -0.057 0.000 0.964 60 Q CA 1.770 57.534 55.803 -0.064 0.000 0.855 60 Q CB -0.177 28.551 28.738 -0.016 0.000 0.918 60 Q HN 0.841 nan 8.270 nan 0.000 0.444 61 S N 0.614 116.261 115.700 -0.088 0.000 2.442 61 S HA -0.078 4.392 4.470 0.000 0.000 0.236 61 S C 1.725 176.309 174.600 -0.026 0.000 1.007 61 S CA 0.740 58.908 58.200 -0.053 0.000 0.965 61 S CB -0.221 62.957 63.200 -0.037 0.000 0.773 61 S HN 0.312 nan 8.310 nan 0.000 0.504 62 L N 0.851 122.030 121.223 -0.073 0.000 2.592 62 L HA 0.359 4.699 4.340 0.000 0.000 0.227 62 L C 1.742 178.587 176.870 -0.042 0.000 1.127 62 L CA 0.347 55.145 54.840 -0.070 0.000 0.884 62 L CB -0.301 41.658 42.059 -0.167 0.000 1.065 62 L HN 0.595 nan 8.230 nan 0.000 0.457 63 G N 0.058 108.839 108.800 -0.030 0.000 2.141 63 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 63 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 63 G C -0.007 174.892 174.900 -0.002 0.000 0.984 63 G CA -0.121 44.976 45.100 -0.006 0.000 0.660 63 G HN 0.084 nan 8.290 nan 0.000 0.525 64 V N 1.332 121.233 119.914 -0.023 0.000 2.334 64 V HA 0.617 4.737 4.120 0.000 0.000 0.281 64 V C 0.824 176.922 176.094 0.007 0.000 1.016 64 V CA 0.081 62.374 62.300 -0.012 0.000 0.832 64 V CB 1.471 33.263 31.823 -0.051 0.000 0.999 64 V HN 0.356 nan 8.190 nan 0.000 0.439 65 T N 5.219 119.818 114.554 0.074 0.000 2.884 65 T HA 0.301 4.651 4.350 0.000 0.000 0.298 65 T C -0.294 174.529 174.700 0.205 0.000 0.998 65 T CA -0.142 62.046 62.100 0.146 0.000 1.124 65 T CB -0.049 68.916 68.868 0.161 0.000 0.931 65 T HN 0.412 nan 8.240 nan 0.000 0.531 66 F N 6.173 126.186 119.950 0.105 0.000 2.557 66 F HA 0.370 4.897 4.527 0.000 0.000 0.384 66 F C -0.344 175.665 175.800 0.348 0.000 1.057 66 F CA -0.205 57.908 58.000 0.189 0.000 1.169 66 F CB 0.302 39.391 39.000 0.148 0.000 1.070 66 F HN 0.202 nan 8.300 nan 0.000 0.554 67 V N 10.102 130.053 119.914 0.061 0.000 2.313 67 V HA 0.175 4.295 4.120 0.000 0.000 0.278 67 V C -1.551 174.290 176.094 -0.423 0.000 1.017 67 V CA -1.405 60.822 62.300 -0.123 0.000 0.823 67 V CB 1.220 32.966 31.823 -0.128 0.000 1.010 67 V HN 0.647 nan 8.190 nan 0.000 0.443 68 P HA -0.213 nan 4.420 nan 0.000 0.217 68 P C 1.345 178.565 177.300 -0.132 0.000 1.162 68 P CA 1.476 64.493 63.100 -0.138 0.000 0.901 68 P CB 0.401 32.120 31.700 0.032 0.000 0.793 69 E N -1.220 118.893 120.200 -0.145 0.000 2.204 69 E HA -0.144 4.206 4.350 0.000 0.000 0.195 69 E C 2.070 178.563 176.600 -0.178 0.000 0.990 69 E CA 1.061 57.380 56.400 -0.135 0.000 0.821 69 E CB -0.314 29.314 29.700 -0.119 0.000 0.750 69 E HN 0.273 nan 8.360 nan 0.000 0.477 70 R N -1.230 119.083 120.500 -0.312 0.000 2.146 70 R HA 0.148 4.488 4.340 0.000 0.000 0.206 70 R C 1.442 177.494 176.300 -0.412 0.000 1.049 70 R CA 0.883 56.723 56.100 -0.433 0.000 1.029 70 R CB 0.084 29.958 30.300 -0.710 0.000 0.949 70 R HN 0.312 nan 8.270 nan 0.000 0.471 71 H N -2.343 116.562 119.070 -0.275 0.000 2.729 71 H HA 0.008 4.564 4.556 0.000 0.000 0.263 71 H C 1.255 176.505 175.328 -0.129 0.000 0.961 71 H CA -0.097 55.770 56.048 -0.302 0.000 1.217 71 H CB 0.278 29.696 29.762 -0.573 0.000 1.447 71 H HN 0.190 nan 8.280 nan 0.000 0.496 72 W N 2.454 123.665 121.300 -0.147 0.000 2.354 72 W HA -0.127 4.533 4.660 0.000 0.000 0.315 72 W C 2.100 178.662 176.519 0.072 0.000 1.206 72 W CA 1.474 58.919 57.345 0.167 0.000 1.290 72 W CB 0.025 29.570 29.460 0.142 0.000 1.152 72 W HN -0.085 nan 8.180 nan 0.000 0.489 73 R N -0.348 120.127 120.500 -0.041 0.000 2.073 73 R HA -0.151 4.189 4.340 0.000 0.000 0.234 73 R C -0.377 175.886 176.300 -0.061 0.000 1.134 73 R CA 2.299 58.184 56.100 -0.358 0.000 0.952 73 R CB -1.739 28.343 30.300 -0.363 0.000 0.850 73 R HN 0.170 nan 8.270 nan 0.000 0.433 74 P HA -0.086 nan 4.420 nan 0.000 0.217 74 P C 1.291 178.623 177.300 0.055 0.000 1.151 74 P CA 0.959 64.104 63.100 0.075 0.000 0.828 74 P CB 0.095 31.848 31.700 0.088 0.000 0.788 75 V N -0.685 119.251 119.914 0.037 0.000 2.343 75 V HA -0.220 3.900 4.120 0.000 0.000 0.247 75 V C 2.209 178.267 176.094 -0.060 0.000 1.051 75 V CA 1.685 63.996 62.300 0.017 0.000 1.036 75 V CB -1.012 30.893 31.823 0.137 0.000 0.654 75 V HN 0.117 nan 8.190 nan 0.000 0.451 76 M N -0.564 118.919 119.600 -0.195 0.000 2.558 76 M HA 0.113 4.594 4.480 0.000 0.000 0.255 76 M C 2.267 178.567 176.300 0.000 0.000 1.113 76 M CA 1.107 56.295 55.300 -0.186 0.000 1.097 76 M CB -1.362 30.899 32.600 -0.565 0.000 1.426 76 M HN 0.393 nan 8.290 nan 0.000 0.488 77 A N 0.717 123.579 122.820 0.071 0.000 1.948 77 A HA -0.194 4.126 4.320 0.000 0.000 0.220 77 A C 2.166 179.668 177.584 -0.136 0.000 1.177 77 A CA 1.439 53.451 52.037 -0.042 0.000 0.636 77 A CB -0.826 18.157 19.000 -0.027 0.000 0.815 77 A HN 0.422 nan 8.150 nan 0.000 0.449 78 L N -0.267 120.925 121.223 -0.052 0.000 2.046 78 L HA -0.141 4.199 4.340 0.000 0.000 0.208 78 L C 2.220 179.079 176.870 -0.018 0.000 1.077 78 L CA 2.701 57.523 54.840 -0.030 0.000 0.747 78 L CB -0.686 41.424 42.059 0.086 0.000 0.896 78 L HN 0.474 nan 8.230 nan 0.000 0.432 79 E N -0.538 119.653 120.200 -0.015 0.000 2.072 79 E HA -0.180 4.171 4.350 0.000 0.000 0.191 79 E C 2.167 178.770 176.600 0.005 0.000 0.985 79 E CA 1.456 57.873 56.400 0.030 0.000 0.801 79 E CB -0.338 29.380 29.700 0.030 0.000 0.750 79 E HN 0.553 nan 8.360 nan 0.000 0.452 80 L N -0.006 121.155 121.223 -0.103 0.000 2.012 80 L HA -0.176 4.164 4.340 0.000 0.000 0.210 80 L C 2.637 179.452 176.870 -0.093 0.000 1.073 80 L CA 1.194 55.927 54.840 -0.179 0.000 0.748 80 L CB -0.583 41.223 42.059 -0.422 0.000 0.891 80 L HN 0.238 nan 8.230 nan 0.000 0.431 81 L N -0.647 120.525 121.223 -0.085 0.000 2.017 81 L HA -0.275 4.065 4.340 0.000 0.000 0.208 81 L C 2.755 179.675 176.870 0.083 0.000 1.073 81 L CA 1.414 56.278 54.840 0.041 0.000 0.745 81 L CB -0.340 41.675 42.059 -0.074 0.000 0.894 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 H N -0.667 118.373 119.070 -0.050 0.000 2.353 82 H HA -0.197 4.359 4.556 0.000 0.000 0.298 82 H C 2.006 177.290 175.328 -0.074 0.000 1.103 82 H CA 2.438 58.447 56.048 -0.066 0.000 1.293 82 H CB -0.354 29.379 29.762 -0.048 0.000 1.372 82 H HN 0.293 nan 8.280 nan 0.000 0.501 83 T N 0.165 114.623 114.554 -0.159 0.000 2.708 83 T HA -0.223 4.127 4.350 0.000 0.000 0.266 83 T C 1.685 176.289 174.700 -0.160 0.000 1.037 83 T CA 1.504 63.494 62.100 -0.185 0.000 1.146 83 T CB -0.811 68.017 68.868 -0.067 0.000 0.865 83 T HN 0.623 nan 8.240 nan 0.000 0.435 84 Y N 3.191 123.377 120.300 -0.190 0.000 2.151 84 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 84 Y C 2.557 178.321 175.900 -0.227 0.000 1.166 84 Y CA 1.527 59.487 58.100 -0.232 0.000 1.163 84 Y CB -1.022 37.273 38.460 -0.276 0.000 0.974 84 Y HN 0.278 nan 8.280 nan 0.000 0.511 85 S N 0.783 115.952 115.700 -0.885 0.000 2.368 85 S HA -0.201 4.269 4.470 0.000 0.000 0.225 85 S C 1.981 176.347 174.600 -0.391 0.000 1.030 85 S CA 1.537 59.239 58.200 -0.831 0.000 0.999 85 S CB -1.188 61.684 63.200 -0.547 0.000 0.844 85 S HN 0.587 nan 8.310 nan 0.000 0.459 86 L N 0.760 121.787 121.223 -0.327 0.000 2.042 86 L HA -0.064 4.276 4.340 0.000 0.000 0.210 86 L C 2.709 179.550 176.870 -0.048 0.000 1.076 86 L CA 1.483 56.218 54.840 -0.175 0.000 0.749 86 L CB -0.759 41.177 42.059 -0.206 0.000 0.893 86 L HN 0.314 nan 8.230 nan 0.000 0.432 87 I N -0.940 119.617 120.570 -0.023 0.000 2.179 87 I HA -0.322 3.848 4.170 0.000 0.000 0.242 87 I C 2.536 178.781 176.117 0.213 0.000 1.088 87 I CA 1.474 62.846 61.300 0.121 0.000 1.357 87 I CB -0.468 37.627 38.000 0.159 0.000 1.051 87 I HN 0.309 nan 8.210 nan 0.000 0.409 88 H N -0.025 119.034 119.070 -0.019 0.000 2.428 88 H HA -0.145 4.411 4.556 0.000 0.000 0.296 88 H C 1.678 176.988 175.328 -0.029 0.000 1.062 88 H CA 0.828 56.872 56.048 -0.007 0.000 1.350 88 H CB 0.158 29.920 29.762 -0.000 0.000 1.403 88 H HN 0.303 nan 8.280 nan 0.000 0.533 89 D N 0.593 121.032 120.400 0.064 0.000 2.123 89 D HA -0.126 4.514 4.640 0.000 0.000 0.196 89 D C 1.544 177.869 176.300 0.042 0.000 0.992 89 D CA 1.058 55.074 54.000 0.026 0.000 0.833 89 D CB -0.277 40.523 40.800 -0.000 0.000 0.954 89 D HN 0.354 nan 8.370 nan 0.000 0.455 90 D N -0.092 120.359 120.400 0.084 0.000 2.317 90 D HA 0.008 4.648 4.640 0.000 0.000 0.211 90 D C 0.740 177.086 176.300 0.076 0.000 0.966 90 D CA 0.011 54.099 54.000 0.148 0.000 0.876 90 D CB 0.082 41.026 40.800 0.239 0.000 0.927 90 D HN 0.236 nan 8.370 nan 0.000 0.519 91 L N 1.258 122.449 121.223 -0.053 0.000 2.529 91 L HA -0.042 4.299 4.340 0.000 0.000 0.287 91 L C -0.997 175.659 176.870 -0.357 0.000 1.241 91 L CA -0.996 53.659 54.840 -0.309 0.000 0.857 91 L CB 0.086 42.032 42.059 -0.190 0.000 1.113 91 L HN -0.161 nan 8.230 nan 0.000 0.504 92 P HA -0.240 nan 4.420 nan 0.000 0.216 92 P C 1.159 178.379 177.300 -0.132 0.000 1.154 92 P CA 1.781 64.734 63.100 -0.246 0.000 0.865 92 P CB 0.140 31.721 31.700 -0.198 0.000 0.789 93 A N -2.514 120.229 122.820 -0.128 0.000 2.121 93 A HA -0.108 4.212 4.320 0.000 0.000 0.218 93 A C 1.818 179.363 177.584 -0.065 0.000 1.154 93 A CA 1.365 53.352 52.037 -0.083 0.000 0.679 93 A CB -0.767 18.182 19.000 -0.086 0.000 0.795 93 A HN 0.077 nan 8.150 nan 0.000 0.458 94 M N -1.604 117.953 119.600 -0.072 0.000 2.586 94 M HA 0.177 4.657 4.480 0.000 0.000 0.150 94 M C 0.813 177.094 176.300 -0.031 0.000 1.550 94 M CA 0.619 55.893 55.300 -0.043 0.000 1.553 94 M CB -1.256 31.323 32.600 -0.034 0.000 0.785 94 M HN 0.126 nan 8.290 nan 0.000 0.609 95 D N 0.264 120.653 120.400 -0.018 0.000 2.271 95 D HA 0.004 4.644 4.640 0.000 0.000 0.206 95 D C 0.026 176.332 176.300 0.010 0.000 0.967 95 D CA 0.442 54.442 54.000 -0.000 0.000 0.867 95 D CB -0.054 40.757 40.800 0.018 0.000 0.960 95 D HN 0.393 nan 8.370 nan 0.000 0.509 96 N N 1.468 120.167 118.700 -0.002 0.000 2.726 96 N HA -0.146 4.594 4.740 0.000 0.000 0.253 96 N C -1.707 173.874 175.510 0.117 0.000 1.059 96 N CA 0.317 53.375 53.050 0.014 0.000 0.701 96 N CB -0.970 37.517 38.487 -0.001 0.000 0.899 96 N HN 0.059 nan 8.380 nan 0.000 0.548 97 D N 0.029 120.551 120.400 0.203 0.000 2.198 97 D HA 0.484 5.124 4.640 0.000 0.000 0.245 97 D C 1.086 177.505 176.300 0.198 0.000 1.079 97 D CA 0.165 54.270 54.000 0.174 0.000 0.854 97 D CB 1.357 42.232 40.800 0.125 0.000 1.148 97 D HN 0.370 nan 8.370 nan 0.000 0.456 98 A N 3.016 125.894 122.820 0.096 0.000 2.123 98 A HA 0.157 4.477 4.320 0.000 0.000 0.214 98 A C 0.667 178.243 177.584 -0.013 0.000 1.152 98 A CA 0.618 52.664 52.037 0.015 0.000 0.728 98 A CB 0.152 19.169 19.000 0.028 0.000 0.814 98 A HN 0.528 nan 8.150 nan 0.000 0.464 99 L N -1.189 120.048 121.223 0.024 0.000 2.409 99 L HA 0.599 4.939 4.340 0.000 0.000 0.262 99 L C -0.327 176.566 176.870 0.039 0.000 0.992 99 L CA -0.737 54.119 54.840 0.027 0.000 0.817 99 L CB 2.375 44.450 42.059 0.025 0.000 1.350 99 L HN 0.252 nan 8.230 nan 0.000 0.411 100 R N 1.633 122.158 120.500 0.040 0.000 2.535 100 R HA 0.411 4.751 4.340 0.000 0.000 0.274 100 R C -0.412 175.907 176.300 0.032 0.000 1.090 100 R CA -0.756 55.368 56.100 0.039 0.000 0.930 100 R CB 1.467 31.792 30.300 0.043 0.000 1.223 100 R HN 0.597 nan 8.270 nan 0.000 0.441 101 R N 2.288 122.808 120.500 0.032 0.000 3.770 101 R HA -0.180 4.160 4.340 0.000 0.000 0.305 101 R C 0.552 176.868 176.300 0.027 0.000 1.184 101 R CA 1.497 57.615 56.100 0.029 0.000 0.823 101 R CB -1.784 28.529 30.300 0.023 0.000 1.285 101 R HN 1.208 nan 8.270 nan 0.000 0.499 102 G N -1.205 107.612 108.800 0.027 0.000 2.179 102 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 102 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 102 G C -0.146 174.774 174.900 0.034 0.000 1.010 102 G CA 0.630 45.746 45.100 0.027 0.000 0.736 102 G HN 0.476 nan 8.290 nan 0.000 0.513 103 E N 0.152 120.377 120.200 0.042 0.000 2.288 103 E HA 0.392 4.742 4.350 0.000 0.000 0.268 103 E C -2.574 174.076 176.600 0.084 0.000 0.885 103 E CA -2.198 54.243 56.400 0.069 0.000 0.767 103 E CB 2.673 32.415 29.700 0.070 0.000 1.220 103 E HN 0.058 nan 8.360 nan 0.000 0.427 104 P HA -0.045 nan 4.420 nan 0.000 0.265 104 P C -0.038 177.348 177.300 0.143 0.000 1.193 104 P CA 0.027 63.167 63.100 0.067 0.000 0.765 104 P CB 0.165 31.874 31.700 0.015 0.000 0.823 105 T N -0.454 114.116 114.554 0.026 0.000 2.802 105 T HA 0.012 4.362 4.350 0.000 0.000 0.305 105 T C 1.453 176.219 174.700 0.111 0.000 1.053 105 T CA -0.473 61.659 62.100 0.053 0.000 1.058 105 T CB 0.280 69.104 68.868 -0.073 0.000 0.988 105 T HN 0.373 nan 8.240 nan 0.000 0.539 106 N N 1.120 119.980 118.700 0.267 0.000 2.094 106 N HA -0.248 4.492 4.740 0.000 0.000 0.191 106 N C 1.827 177.517 175.510 0.300 0.000 1.023 106 N CA 2.252 55.541 53.050 0.398 0.000 0.857 106 N CB -0.499 38.203 38.487 0.358 0.000 1.013 106 N HN 0.966 nan 8.380 nan 0.000 0.426 107 H N -1.034 118.154 119.070 0.197 0.000 2.423 107 H HA 0.055 4.611 4.556 0.000 0.000 0.297 107 H C 2.103 177.482 175.328 0.084 0.000 1.075 107 H CA 1.155 57.285 56.048 0.137 0.000 1.342 107 H CB -0.447 29.369 29.762 0.090 0.000 1.395 107 H HN -0.053 nan 8.280 nan 0.000 0.530 108 V N 0.852 120.573 119.914 -0.322 0.000 2.343 108 V HA -0.222 3.898 4.120 0.000 0.000 0.247 108 V C 2.578 178.577 176.094 -0.159 0.000 1.051 108 V CA 2.237 64.422 62.300 -0.191 0.000 1.036 108 V CB -0.527 31.164 31.823 -0.220 0.000 0.654 108 V HN 0.435 nan 8.190 nan 0.000 0.451 109 K N -1.182 119.079 120.400 -0.232 0.000 2.167 109 K HA -0.029 4.291 4.320 0.000 0.000 0.203 109 K C 1.655 177.852 176.600 -0.671 0.000 1.052 109 K CA 1.422 57.389 56.287 -0.533 0.000 0.956 109 K CB 0.052 32.025 32.500 -0.879 0.000 0.735 109 K HN 0.465 nan 8.250 nan 0.000 0.451 110 F N -0.554 119.346 119.950 -0.083 0.000 2.746 110 F HA 0.319 4.846 4.527 0.000 0.000 0.313 110 F C 0.575 176.380 175.800 0.008 0.000 1.095 110 F CA 0.248 58.226 58.000 -0.037 0.000 1.224 110 F CB 1.487 40.475 39.000 -0.019 0.000 1.060 110 F HN 0.098 nan 8.300 nan 0.000 0.584 111 G N 0.573 109.476 108.800 0.171 0.000 2.663 111 G HA2 0.113 4.074 3.960 0.000 0.000 0.686 111 G HA3 0.113 4.074 3.960 0.000 0.000 0.686 111 G C 0.589 175.600 174.900 0.184 0.000 1.246 111 G CA -0.546 44.642 45.100 0.146 0.000 0.795 111 G HN 0.406 nan 8.290 nan 0.000 0.627 112 A N 0.219 123.123 122.820 0.141 0.000 1.969 112 A HA 0.324 4.644 4.320 0.000 0.000 0.218 112 A C 2.782 180.400 177.584 0.057 0.000 1.169 112 A CA 2.565 54.657 52.037 0.092 0.000 0.635 112 A CB -0.799 18.201 19.000 -0.000 0.000 0.810 112 A HN 2.359 nan 8.150 nan 0.000 0.445 113 G N -0.561 108.272 108.800 0.055 0.000 2.433 113 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 113 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 113 G C 1.509 176.443 174.900 0.058 0.000 1.186 113 G CA 1.515 46.640 45.100 0.042 0.000 0.779 113 G HN 0.423 nan 8.290 nan 0.000 0.543 114 M N 1.443 121.094 119.600 0.085 0.000 2.229 114 M HA 0.265 4.745 4.480 0.000 0.000 0.264 114 M C 2.611 178.953 176.300 0.071 0.000 1.063 114 M CA 1.297 56.642 55.300 0.075 0.000 1.114 114 M CB -0.410 32.256 32.600 0.110 0.000 1.387 114 M HN 0.236 nan 8.290 nan 0.000 0.420 115 A N -1.290 121.606 122.820 0.127 0.000 1.898 115 A HA -0.135 4.185 4.320 0.000 0.000 0.216 115 A C 2.174 179.857 177.584 0.164 0.000 1.181 115 A CA 2.207 54.338 52.037 0.156 0.000 0.620 115 A CB -1.319 17.824 19.000 0.239 0.000 0.819 115 A HN 0.530 nan 8.150 nan 0.000 0.442 116 T N 0.622 115.236 114.554 0.099 0.000 2.708 116 T HA -0.100 4.250 4.350 0.000 0.000 0.266 116 T C 1.797 176.631 174.700 0.223 0.000 1.037 116 T CA 1.506 63.650 62.100 0.074 0.000 1.146 116 T CB -0.392 68.439 68.868 -0.061 0.000 0.865 116 T HN 0.372 nan 8.240 nan 0.000 0.435 117 L N 0.666 121.955 121.223 0.110 0.000 2.083 117 L HA -0.061 4.279 4.340 0.000 0.000 0.209 117 L C 3.042 179.944 176.870 0.054 0.000 1.083 117 L CA 1.079 55.963 54.840 0.073 0.000 0.752 117 L CB -0.683 41.396 42.059 0.033 0.000 0.899 117 L HN 0.252 nan 8.230 nan 0.000 0.433 118 A N 0.397 123.246 122.820 0.048 0.000 1.902 118 A HA -0.107 4.214 4.320 0.000 0.000 0.217 118 A C 2.412 180.010 177.584 0.024 0.000 1.181 118 A CA 1.655 53.691 52.037 -0.002 0.000 0.623 118 A CB -1.163 17.808 19.000 -0.049 0.000 0.818 118 A HN 0.429 nan 8.150 nan 0.000 0.443 119 G N -0.043 108.833 108.800 0.127 0.000 2.421 119 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 119 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 119 G C 1.128 175.929 174.900 -0.164 0.000 1.171 119 G CA 1.239 46.359 45.100 0.034 0.000 0.775 119 G HN 0.457 nan 8.290 nan 0.000 0.543 120 D N 0.669 121.046 120.400 -0.039 0.000 2.117 120 D HA -0.063 4.577 4.640 0.000 0.000 0.197 120 D C 2.641 178.843 176.300 -0.163 0.000 0.987 120 D CA 1.299 55.222 54.000 -0.130 0.000 0.829 120 D CB -0.789 40.011 40.800 -0.000 0.000 0.961 120 D HN 0.321 nan 8.370 nan 0.000 0.460 121 G N 0.579 109.317 108.800 -0.103 0.000 2.402 121 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 121 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 121 G C 1.793 176.596 174.900 -0.163 0.000 1.162 121 G CA 0.228 45.265 45.100 -0.105 0.000 0.777 121 G HN 0.241 nan 8.290 nan 0.000 0.539 122 L N -0.341 120.775 121.223 -0.179 0.000 2.056 122 L HA 0.013 4.353 4.340 0.000 0.000 0.207 122 L C 2.662 179.362 176.870 -0.284 0.000 1.078 122 L CA 0.434 55.138 54.840 -0.227 0.000 0.749 122 L CB -0.366 41.611 42.059 -0.137 0.000 0.901 122 L HN 0.237 nan 8.230 nan 0.000 0.433 123 L N -0.539 120.455 121.223 -0.382 0.000 2.042 123 L HA -0.193 4.147 4.340 0.000 0.000 0.210 123 L C 2.385 179.156 176.870 -0.164 0.000 1.076 123 L CA 2.163 56.737 54.840 -0.443 0.000 0.749 123 L CB -0.843 40.653 42.059 -0.938 0.000 0.893 123 L HN 0.153 nan 8.230 nan 0.000 0.432 124 T N -0.283 114.189 114.554 -0.136 0.000 2.777 124 T HA -0.140 4.210 4.350 0.000 0.000 0.266 124 T C 1.810 176.495 174.700 -0.024 0.000 1.040 124 T CA 1.427 63.523 62.100 -0.006 0.000 1.141 124 T CB -0.408 68.430 68.868 -0.050 0.000 0.868 124 T HN 0.270 nan 8.240 nan 0.000 0.444 125 L N 1.578 122.700 121.223 -0.169 0.000 2.131 125 L HA 0.066 4.406 4.340 0.000 0.000 0.210 125 L C 2.584 179.199 176.870 -0.425 0.000 1.092 125 L CA 1.498 56.161 54.840 -0.295 0.000 0.759 125 L CB -1.011 40.778 42.059 -0.449 0.000 0.903 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 A N -0.920 121.643 122.820 -0.428 0.000 1.908 126 A HA -0.242 4.078 4.320 0.000 0.000 0.218 126 A C 2.065 179.431 177.584 -0.363 0.000 1.181 126 A CA 2.139 53.895 52.037 -0.468 0.000 0.627 126 A CB -1.051 17.612 19.000 -0.563 0.000 0.818 126 A HN 0.459 nan 8.150 nan 0.000 0.445 127 F N -0.430 119.469 119.950 -0.085 0.000 2.259 127 F HA -0.078 4.449 4.527 0.000 0.000 0.298 127 F C 2.560 178.385 175.800 0.043 0.000 1.088 127 F CA 1.441 59.429 58.000 -0.020 0.000 1.358 127 F CB -0.415 38.558 39.000 -0.045 0.000 1.040 127 F HN 0.347 nan 8.300 nan 0.000 0.505 128 Q N -0.566 119.349 119.800 0.192 0.000 2.079 128 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 128 Q C 1.969 178.163 176.000 0.323 0.000 0.974 128 Q CA 1.860 57.794 55.803 0.219 0.000 0.840 128 Q CB -0.277 28.582 28.738 0.202 0.000 0.898 128 Q HN 0.414 nan 8.270 nan 0.000 0.430 129 W N 0.740 122.044 121.300 0.007 0.000 2.388 129 W HA -0.046 4.614 4.660 0.000 0.000 0.294 129 W C 1.917 178.431 176.519 -0.009 0.000 1.212 129 W CA 0.470 57.810 57.345 -0.008 0.000 1.271 129 W CB -0.678 28.744 29.460 -0.063 0.000 1.126 129 W HN 0.198 nan 8.180 nan 0.000 0.535 130 L N -0.019 121.327 121.223 0.204 0.000 2.127 130 L HA -0.190 4.150 4.340 0.000 0.000 0.211 130 L C 1.967 178.915 176.870 0.130 0.000 1.089 130 L CA 2.014 56.935 54.840 0.136 0.000 0.757 130 L CB -1.018 41.104 42.059 0.104 0.000 0.899 130 L HN 0.063 nan 8.230 nan 0.000 0.434 131 T N -5.275 109.364 114.554 0.143 0.000 3.129 131 T HA 0.358 4.709 4.350 0.000 0.000 0.267 131 T C 1.250 176.004 174.700 0.090 0.000 1.018 131 T CA 0.320 62.487 62.100 0.111 0.000 0.903 131 T CB 0.691 69.629 68.868 0.116 0.000 1.067 131 T HN 0.172 nan 8.240 nan 0.000 0.549 132 A N 1.797 124.674 122.820 0.094 0.000 2.178 132 A HA 0.369 4.689 4.320 0.000 0.000 0.211 132 A C 1.547 179.140 177.584 0.016 0.000 1.157 132 A CA 0.684 52.760 52.037 0.064 0.000 0.780 132 A CB -0.404 18.638 19.000 0.070 0.000 0.828 132 A HN 0.662 nan 8.150 nan 0.000 0.476 133 T N -3.739 110.818 114.554 0.004 0.000 2.919 133 T HA 0.420 4.770 4.350 0.000 0.000 0.282 133 T C -0.607 174.077 174.700 -0.028 0.000 1.020 133 T CA -0.607 61.475 62.100 -0.030 0.000 0.994 133 T CB 1.373 70.204 68.868 -0.062 0.000 1.180 133 T HN -0.025 nan 8.240 nan 0.000 0.566 134 D N 1.246 121.615 120.400 -0.052 0.000 2.767 134 D HA 0.302 4.942 4.640 0.000 0.000 0.241 134 D C -0.312 175.956 176.300 -0.054 0.000 1.187 134 D CA -0.156 53.819 54.000 -0.042 0.000 0.999 134 D CB -0.295 40.481 40.800 -0.041 0.000 1.042 134 D HN 0.393 nan 8.370 nan 0.000 0.510 135 L N 1.812 123.014 121.223 -0.034 0.000 2.421 135 L HA 0.358 4.698 4.340 0.000 0.000 0.263 135 L C -1.898 174.976 176.870 0.005 0.000 1.122 135 L CA -1.789 53.041 54.840 -0.016 0.000 0.804 135 L CB 0.852 42.919 42.059 0.013 0.000 1.150 135 L HN 0.043 nan 8.230 nan 0.000 0.457 136 P HA 0.010 nan 4.420 nan 0.000 0.268 136 P C -0.071 177.246 177.300 0.030 0.000 1.205 136 P CA -0.037 63.075 63.100 0.019 0.000 0.771 136 P CB 0.839 32.553 31.700 0.023 0.000 0.858 137 A N 2.900 125.736 122.820 0.027 0.000 1.972 137 A HA -0.175 4.146 4.320 0.000 0.000 0.219 137 A C 1.976 179.585 177.584 0.042 0.000 1.169 137 A CA 2.312 54.369 52.037 0.034 0.000 0.635 137 A CB -1.882 17.135 19.000 0.028 0.000 0.810 137 A HN 0.634 nan 8.150 nan 0.000 0.446 138 T N -2.186 112.390 114.554 0.038 0.000 2.720 138 T HA -0.245 4.106 4.350 0.000 0.000 0.268 138 T C 1.907 176.641 174.700 0.058 0.000 1.037 138 T CA 1.792 63.917 62.100 0.042 0.000 1.144 138 T CB -0.427 68.462 68.868 0.034 0.000 0.864 138 T HN 0.360 nan 8.240 nan 0.000 0.444 139 M N 0.890 120.526 119.600 0.060 0.000 2.086 139 M HA -0.134 4.347 4.480 0.000 0.000 0.261 139 M C 2.764 179.115 176.300 0.085 0.000 1.067 139 M CA 1.760 57.104 55.300 0.073 0.000 1.116 139 M CB -0.309 32.330 32.600 0.065 0.000 1.348 139 M HN 0.325 nan 8.290 nan 0.000 0.407 140 Q N -0.575 119.271 119.800 0.077 0.000 2.061 140 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 140 Q C 2.055 178.119 176.000 0.106 0.000 0.984 140 Q CA 1.884 57.740 55.803 0.090 0.000 0.846 140 Q CB -0.319 28.464 28.738 0.076 0.000 0.902 140 Q HN 0.641 nan 8.270 nan 0.000 0.421 141 A N 0.788 123.661 122.820 0.089 0.000 1.930 141 A HA -0.079 4.241 4.320 0.000 0.000 0.217 141 A C 2.251 179.899 177.584 0.108 0.000 1.175 141 A CA 1.486 53.576 52.037 0.088 0.000 0.627 141 A CB -0.704 18.334 19.000 0.063 0.000 0.815 141 A HN 0.403 nan 8.150 nan 0.000 0.443 142 A N -0.192 122.694 122.820 0.110 0.000 1.898 142 A HA 0.000 4.320 4.320 0.000 0.000 0.216 142 A C 2.152 179.845 177.584 0.181 0.000 1.181 142 A CA 1.394 53.512 52.037 0.134 0.000 0.620 142 A CB -0.582 18.498 19.000 0.133 0.000 0.819 142 A HN 0.459 nan 8.150 nan 0.000 0.442 143 L N -0.587 120.746 121.223 0.183 0.000 2.017 143 L HA -0.179 4.162 4.340 0.000 0.000 0.208 143 L C 2.550 179.585 176.870 0.274 0.000 1.073 143 L CA 1.177 56.169 54.840 0.252 0.000 0.745 143 L CB -0.626 41.555 42.059 0.204 0.000 0.894 143 L HN 0.243 nan 8.230 nan 0.000 0.432 144 V N -0.373 119.678 119.914 0.229 0.000 2.287 144 V HA -0.332 3.788 4.120 0.000 0.000 0.248 144 V C 2.489 178.735 176.094 0.253 0.000 1.053 144 V CA 2.082 64.556 62.300 0.291 0.000 1.027 144 V CB -0.488 31.483 31.823 0.248 0.000 0.646 144 V HN 0.475 nan 8.190 nan 0.000 0.447 145 Q N 0.532 120.439 119.800 0.178 0.000 2.084 145 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 145 Q C 2.093 178.192 176.000 0.165 0.000 0.978 145 Q CA 2.304 58.189 55.803 0.137 0.000 0.844 145 Q CB -0.613 28.189 28.738 0.106 0.000 0.898 145 Q HN 0.581 nan 8.270 nan 0.000 0.426 146 A N 0.045 123.002 122.820 0.229 0.000 1.902 146 A HA -0.116 4.204 4.320 0.000 0.000 0.217 146 A C 2.010 179.716 177.584 0.203 0.000 1.181 146 A CA 1.474 53.692 52.037 0.301 0.000 0.623 146 A CB -0.826 18.443 19.000 0.447 0.000 0.818 146 A HN 0.469 nan 8.150 nan 0.000 0.443 147 L N -0.387 120.842 121.223 0.010 0.000 2.056 147 L HA 0.029 4.369 4.340 0.000 0.000 0.207 147 L C 2.655 179.504 176.870 -0.035 0.000 1.078 147 L CA 2.054 56.623 54.840 -0.451 0.000 0.749 147 L CB -0.778 40.886 42.059 -0.658 0.000 0.901 147 L HN 0.330 nan 8.230 nan 0.000 0.433 148 A N -1.671 121.279 122.820 0.216 0.000 1.898 148 A HA -0.171 4.149 4.320 0.000 0.000 0.216 148 A C 2.249 179.891 177.584 0.096 0.000 1.181 148 A CA 2.158 54.327 52.037 0.221 0.000 0.620 148 A CB -1.138 17.899 19.000 0.063 0.000 0.819 148 A HN 0.482 nan 8.150 nan 0.000 0.442 149 T N 0.331 114.933 114.554 0.081 0.000 2.746 149 T HA -0.023 4.327 4.350 0.000 0.000 0.267 149 T C 2.215 176.948 174.700 0.056 0.000 1.039 149 T CA 1.581 63.719 62.100 0.064 0.000 1.142 149 T CB -0.430 68.484 68.868 0.077 0.000 0.866 149 T HN 0.585 nan 8.240 nan 0.000 0.444 150 A N 1.108 123.962 122.820 0.057 0.000 1.933 150 A HA 0.229 4.549 4.320 0.000 0.000 0.218 150 A C 2.435 180.040 177.584 0.035 0.000 1.175 150 A CA 1.720 53.785 52.037 0.047 0.000 0.628 150 A CB -0.716 18.318 19.000 0.057 0.000 0.814 150 A HN 0.512 nan 8.150 nan 0.000 0.444 151 A N -0.999 121.842 122.820 0.036 0.000 2.169 151 A HA 0.497 4.817 4.320 0.000 0.000 0.210 151 A C 1.538 179.181 177.584 0.098 0.000 1.168 151 A CA 0.935 53.014 52.037 0.071 0.000 0.813 151 A CB -0.591 18.465 19.000 0.093 0.000 0.861 151 A HN 0.645 nan 8.150 nan 0.000 0.481 152 G N -0.202 108.644 108.800 0.077 0.000 2.582 152 G HA2 0.391 4.352 3.960 0.000 0.000 0.232 152 G HA3 0.391 4.352 3.960 0.000 0.000 0.232 152 G C -1.558 173.374 174.900 0.053 0.000 1.458 152 G CA -0.204 44.935 45.100 0.065 0.000 1.062 152 G HN 0.080 nan 8.290 nan 0.000 0.566 153 P HA 0.121 nan 4.420 nan 0.000 0.245 153 P C 0.732 178.047 177.300 0.026 0.000 1.212 153 P CA 0.609 63.728 63.100 0.032 0.000 0.774 153 P CB 0.680 32.394 31.700 0.023 0.000 0.999 154 S N -1.373 114.342 115.700 0.026 0.000 2.578 154 S HA 0.393 4.863 4.470 0.000 0.000 0.231 154 S C 1.096 175.711 174.600 0.025 0.000 0.994 154 S CA 0.019 58.232 58.200 0.022 0.000 0.956 154 S CB 0.646 63.856 63.200 0.017 0.000 0.870 154 S HN 0.294 nan 8.310 nan 0.000 0.494 155 G N 0.771 109.592 108.800 0.035 0.000 3.377 155 G HA2 0.350 4.311 3.960 0.000 0.000 0.182 155 G HA3 0.350 4.311 3.960 0.000 0.000 0.182 155 G C 0.704 175.633 174.900 0.048 0.000 1.166 155 G CA -0.214 44.910 45.100 0.039 0.000 0.771 155 G HN 0.180 nan 8.290 nan 0.000 0.701 156 M N 0.172 119.805 119.600 0.055 0.000 2.082 156 M HA -0.132 4.348 4.480 0.000 0.000 0.258 156 M C 2.449 178.781 176.300 0.054 0.000 1.069 156 M CA 1.815 57.148 55.300 0.054 0.000 1.102 156 M CB -0.294 32.336 32.600 0.049 0.000 1.336 156 M HN 0.154 nan 8.290 nan 0.000 0.404 157 V N 0.564 120.520 119.914 0.070 0.000 2.407 157 V HA -0.239 3.881 4.120 0.000 0.000 0.248 157 V C 2.631 178.757 176.094 0.054 0.000 1.055 157 V CA 1.808 64.153 62.300 0.075 0.000 1.049 157 V CB -1.453 30.430 31.823 0.100 0.000 0.662 157 V HN 0.652 nan 8.190 nan 0.000 0.455 158 A N 0.623 123.470 122.820 0.046 0.000 1.933 158 A HA -0.093 4.227 4.320 0.000 0.000 0.218 158 A C 2.420 180.023 177.584 0.033 0.000 1.175 158 A CA 1.925 53.983 52.037 0.034 0.000 0.628 158 A CB -1.152 17.866 19.000 0.029 0.000 0.814 158 A HN 0.523 nan 8.150 nan 0.000 0.444 159 G N -0.918 107.906 108.800 0.041 0.000 2.418 159 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 159 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 159 G C 1.601 176.526 174.900 0.041 0.000 1.158 159 G CA 0.984 46.112 45.100 0.046 0.000 0.771 159 G HN 0.633 nan 8.290 nan 0.000 0.545 160 Q N 0.180 120.003 119.800 0.038 0.000 2.084 160 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 160 Q C 3.005 179.019 176.000 0.024 0.000 0.978 160 Q CA 1.203 57.024 55.803 0.030 0.000 0.844 160 Q CB -0.256 28.499 28.738 0.029 0.000 0.898 160 Q HN 0.474 nan 8.270 nan 0.000 0.426 161 A N 1.569 124.404 122.820 0.026 0.000 1.902 161 A HA -0.219 4.101 4.320 0.000 0.000 0.217 161 A C 1.912 179.501 177.584 0.008 0.000 1.181 161 A CA 1.483 53.530 52.037 0.018 0.000 0.623 161 A CB -0.309 18.704 19.000 0.020 0.000 0.818 161 A HN 0.172 nan 8.150 nan 0.000 0.443 162 K N -0.728 119.677 120.400 0.008 0.000 2.097 162 K HA -0.175 4.145 4.320 0.000 0.000 0.206 162 K C 1.735 178.329 176.600 -0.010 0.000 1.049 162 K CA 1.381 57.666 56.287 -0.004 0.000 0.933 162 K CB -0.214 32.283 32.500 -0.006 0.000 0.717 162 K HN 0.497 nan 8.250 nan 0.000 0.442 163 D N 1.307 121.707 120.400 -0.001 0.000 2.097 163 D HA -0.105 4.535 4.640 0.000 0.000 0.195 163 D C 1.762 178.049 176.300 -0.021 0.000 0.989 163 D CA 0.934 54.931 54.000 -0.005 0.000 0.827 163 D CB -0.021 40.788 40.800 0.015 0.000 0.966 163 D HN 0.081 nan 8.370 nan 0.000 0.456 164 I N 0.128 120.689 120.570 -0.015 0.000 2.208 164 I HA -0.257 3.913 4.170 0.000 0.000 0.245 164 I C 2.128 178.229 176.117 -0.027 0.000 1.097 164 I CA 1.117 62.404 61.300 -0.023 0.000 1.363 164 I CB -0.234 37.760 38.000 -0.011 0.000 1.051 164 I HN 0.117 nan 8.210 nan 0.000 0.413 165 Q N -0.203 119.586 119.800 -0.018 0.000 2.472 165 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 165 Q C 1.691 177.679 176.000 -0.021 0.000 0.958 165 Q CA 1.182 56.977 55.803 -0.014 0.000 0.932 165 Q CB 0.121 28.854 28.738 -0.009 0.000 1.007 165 Q HN 0.506 nan 8.270 nan 0.000 0.508 166 S N -1.370 114.308 115.700 -0.036 0.000 2.578 166 S HA 0.118 4.588 4.470 0.000 0.000 0.231 166 S C 1.125 175.682 174.600 -0.073 0.000 0.994 166 S CA -0.430 57.744 58.200 -0.043 0.000 0.956 166 S CB 0.406 63.579 63.200 -0.046 0.000 0.870 166 S HN 0.116 nan 8.310 nan 0.000 0.494 167 E N 2.170 122.298 120.200 -0.120 0.000 2.108 167 E HA -0.191 4.159 4.350 0.000 0.000 0.203 167 E C 0.405 176.771 176.600 -0.390 0.000 1.022 167 E CA 1.414 57.645 56.400 -0.281 0.000 0.823 167 E CB -0.286 29.192 29.700 -0.371 0.000 0.744 167 E HN 0.716 nan 8.360 nan 0.000 0.456 168 H N -1.296 117.770 119.070 -0.007 0.000 2.505 168 H HA 0.321 4.877 4.556 0.000 0.000 0.260 168 H C -0.581 174.740 175.328 -0.012 0.000 1.168 168 H CA -0.126 55.917 56.048 -0.008 0.000 0.945 168 H CB 0.370 30.128 29.762 -0.006 0.000 1.800 168 H HN -0.155 nan 8.280 nan 0.000 0.586 169 V N 1.607 121.551 119.914 0.050 0.000 2.604 169 V HA 0.129 4.249 4.120 0.000 0.000 0.305 169 V C 0.465 176.559 176.094 0.001 0.000 1.043 169 V CA -1.019 61.295 62.300 0.024 0.000 0.888 169 V CB 2.556 34.382 31.823 0.004 0.000 0.995 169 V HN 0.295 nan 8.190 nan 0.000 0.429 170 N N 4.490 123.188 118.700 -0.003 0.000 2.555 170 N HA 0.274 5.015 4.740 0.000 0.000 0.244 170 N C -0.458 175.031 175.510 -0.035 0.000 1.114 170 N CA -0.074 52.964 53.050 -0.020 0.000 0.963 170 N CB 0.023 38.501 38.487 -0.015 0.000 1.276 170 N HN 0.594 nan 8.380 nan 0.000 0.510 171 L N 4.101 125.293 121.223 -0.052 0.000 2.490 171 L HA 0.196 4.536 4.340 0.000 0.000 0.274 171 L C -1.593 175.230 176.870 -0.077 0.000 1.201 171 L CA -1.360 53.439 54.840 -0.068 0.000 0.869 171 L CB 0.193 42.196 42.059 -0.093 0.000 1.123 171 L HN 0.300 nan 8.230 nan 0.000 0.484 172 P HA -0.049 nan 4.420 nan 0.000 0.269 172 P C 0.527 177.765 177.300 -0.104 0.000 1.215 172 P CA -0.431 62.625 63.100 -0.073 0.000 0.780 172 P CB 0.784 32.452 31.700 -0.053 0.000 0.898 173 L N 3.241 124.393 121.223 -0.118 0.000 2.081 173 L HA -0.239 4.101 4.340 0.000 0.000 0.212 173 L C 2.295 179.087 176.870 -0.131 0.000 1.080 173 L CA 2.662 57.403 54.840 -0.166 0.000 0.754 173 L CB -1.546 40.415 42.059 -0.164 0.000 0.893 173 L HN 0.479 nan 8.230 nan 0.000 0.433 174 S N -1.546 114.106 115.700 -0.080 0.000 2.382 174 S HA -0.264 4.207 4.470 0.000 0.000 0.228 174 S C 1.862 176.427 174.600 -0.059 0.000 1.027 174 S CA 1.370 59.538 58.200 -0.052 0.000 0.991 174 S CB -0.636 62.545 63.200 -0.032 0.000 0.823 174 S HN 0.713 nan 8.310 nan 0.000 0.469 175 Q N 0.071 119.826 119.800 -0.075 0.000 2.187 175 Q HA 0.175 4.515 4.340 0.000 0.000 0.199 175 Q C 2.165 178.091 176.000 -0.123 0.000 0.957 175 Q CA 0.849 56.606 55.803 -0.077 0.000 0.857 175 Q CB -0.310 28.388 28.738 -0.066 0.000 0.929 175 Q HN 0.478 nan 8.270 nan 0.000 0.453 176 L N 1.124 122.236 121.223 -0.185 0.000 2.083 176 L HA -0.170 4.170 4.340 0.000 0.000 0.209 176 L C 2.101 178.750 176.870 -0.367 0.000 1.083 176 L CA 1.698 56.335 54.840 -0.338 0.000 0.752 176 L CB -0.208 41.608 42.059 -0.406 0.000 0.899 176 L HN 0.027 nan 8.230 nan 0.000 0.433 177 R N -1.377 119.024 120.500 -0.165 0.000 2.081 177 R HA -0.124 4.216 4.340 0.000 0.000 0.235 177 R C 2.113 178.434 176.300 0.035 0.000 1.131 177 R CA 1.581 57.685 56.100 0.008 0.000 0.960 177 R CB -0.550 29.777 30.300 0.045 0.000 0.856 177 R HN 0.308 nan 8.270 nan 0.000 0.436 178 V N 1.615 121.523 119.914 -0.010 0.000 2.295 178 V HA -0.239 3.881 4.120 0.000 0.000 0.246 178 V C 2.315 178.419 176.094 0.017 0.000 1.049 178 V CA 1.607 63.912 62.300 0.009 0.000 1.024 178 V CB -0.480 31.340 31.823 -0.006 0.000 0.648 178 V HN 0.316 nan 8.190 nan 0.000 0.447 179 L N -0.625 120.579 121.223 -0.032 0.000 2.012 179 L HA -0.275 4.065 4.340 0.000 0.000 0.210 179 L C 2.546 179.473 176.870 0.095 0.000 1.073 179 L CA 2.063 56.895 54.840 -0.014 0.000 0.748 179 L CB -0.461 41.541 42.059 -0.095 0.000 0.891 179 L HN 0.436 nan 8.230 nan 0.000 0.431 180 H N -1.028 118.081 119.070 0.065 0.000 2.357 180 H HA -0.218 4.338 4.556 0.000 0.000 0.301 180 H C 2.226 177.606 175.328 0.087 0.000 1.082 180 H CA 1.405 57.510 56.048 0.095 0.000 1.342 180 H CB 0.153 30.000 29.762 0.140 0.000 1.389 180 H HN 0.270 nan 8.280 nan 0.000 0.511 181 K N 1.058 121.581 120.400 0.205 0.000 2.097 181 K HA -0.169 4.151 4.320 0.000 0.000 0.206 181 K C 1.828 178.485 176.600 0.094 0.000 1.049 181 K CA 1.607 57.970 56.287 0.126 0.000 0.933 181 K CB 0.190 32.744 32.500 0.089 0.000 0.717 181 K HN 0.355 nan 8.250 nan 0.000 0.442 182 E N 0.123 120.375 120.200 0.087 0.000 2.016 182 E HA -0.174 4.176 4.350 0.000 0.000 0.190 182 E C 2.022 178.671 176.600 0.082 0.000 0.985 182 E CA 1.182 57.623 56.400 0.068 0.000 0.802 182 E CB 0.008 29.740 29.700 0.053 0.000 0.762 182 E HN 0.197 nan 8.360 nan 0.000 0.448 183 K N 0.019 120.482 120.400 0.105 0.000 2.062 183 K HA -0.106 4.214 4.320 0.000 0.000 0.205 183 K C 1.985 178.652 176.600 0.112 0.000 1.051 183 K CA 1.849 58.198 56.287 0.104 0.000 0.941 183 K CB 0.161 32.737 32.500 0.126 0.000 0.719 183 K HN 0.237 nan 8.250 nan 0.000 0.440 184 T N -4.833 109.801 114.554 0.134 0.000 2.989 184 T HA 0.173 4.523 4.350 0.000 0.000 0.250 184 T C 1.938 176.691 174.700 0.087 0.000 0.981 184 T CA 0.257 62.434 62.100 0.128 0.000 0.980 184 T CB 0.192 69.183 68.868 0.205 0.000 1.133 184 T HN 0.168 nan 8.240 nan 0.000 0.489 185 G N 1.667 110.528 108.800 0.103 0.000 2.418 185 G HA2 0.067 4.027 3.960 0.000 0.000 0.217 185 G HA3 0.067 4.027 3.960 0.000 0.000 0.217 185 G C 1.819 176.774 174.900 0.091 0.000 1.158 185 G CA 0.924 46.078 45.100 0.090 0.000 0.771 185 G HN 0.715 nan 8.290 nan 0.000 0.545 186 A N 0.530 123.399 122.820 0.082 0.000 1.902 186 A HA 0.122 4.442 4.320 0.000 0.000 0.217 186 A C 2.406 180.073 177.584 0.138 0.000 1.181 186 A CA 1.156 53.246 52.037 0.089 0.000 0.623 186 A CB -0.380 18.653 19.000 0.056 0.000 0.818 186 A HN 0.342 nan 8.150 nan 0.000 0.443 187 L N -0.891 120.386 121.223 0.090 0.000 2.201 187 L HA -0.107 4.233 4.340 0.000 0.000 0.212 187 L C 2.412 179.323 176.870 0.069 0.000 1.105 187 L CA 0.793 55.685 54.840 0.087 0.000 0.775 187 L CB -0.442 41.634 42.059 0.029 0.000 0.913 187 L HN 0.382 nan 8.230 nan 0.000 0.440 188 L N -1.270 119.957 121.223 0.006 0.000 2.179 188 L HA -0.190 4.150 4.340 0.000 0.000 0.208 188 L C 2.537 179.386 176.870 -0.035 0.000 1.096 188 L CA 0.783 55.583 54.840 -0.067 0.000 0.779 188 L CB -0.497 41.507 42.059 -0.092 0.000 0.922 188 L HN 0.276 nan 8.230 nan 0.000 0.443 189 H N -0.872 118.180 119.070 -0.030 0.000 2.321 189 H HA -0.302 4.254 4.556 0.000 0.000 0.300 189 H C 2.216 177.527 175.328 -0.029 0.000 1.087 189 H CA 2.218 58.254 56.048 -0.020 0.000 1.319 189 H CB -0.143 29.641 29.762 0.036 0.000 1.379 189 H HN 0.321 nan 8.280 nan 0.000 0.501 190 Y N 0.698 121.046 120.300 0.080 0.000 2.181 190 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 190 Y C 2.565 178.391 175.900 -0.122 0.000 1.146 190 Y CA 1.649 59.755 58.100 0.011 0.000 1.164 190 Y CB -0.920 37.558 38.460 0.031 0.000 0.982 190 Y HN 0.355 nan 8.280 nan 0.000 0.515 191 A N -0.300 122.413 122.820 -0.180 0.000 1.903 191 A HA -0.242 4.078 4.320 0.000 0.000 0.219 191 A C 2.327 179.637 177.584 -0.457 0.000 1.191 191 A CA 2.620 54.466 52.037 -0.318 0.000 0.638 191 A CB -1.417 17.429 19.000 -0.255 0.000 0.823 191 A HN 0.372 nan 8.150 nan 0.000 0.451 192 V N -0.430 119.226 119.914 -0.429 0.000 2.379 192 V HA -0.257 3.864 4.120 0.000 0.000 0.245 192 V C 2.669 178.426 176.094 -0.562 0.000 1.044 192 V CA 2.071 64.106 62.300 -0.442 0.000 1.036 192 V CB -0.803 30.839 31.823 -0.301 0.000 0.664 192 V HN 0.749 nan 8.190 nan 0.000 0.453 193 Q N 0.097 119.547 119.800 -0.583 0.000 2.096 193 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 193 Q C 2.253 177.890 176.000 -0.606 0.000 0.982 193 Q CA 2.079 57.523 55.803 -0.597 0.000 0.850 193 Q CB -0.280 28.256 28.738 -0.337 0.000 0.901 193 Q HN 0.642 nan 8.270 nan 0.000 0.422 194 A N 0.265 122.635 122.820 -0.751 0.000 1.940 194 A HA -0.138 4.182 4.320 0.000 0.000 0.219 194 A C 2.228 179.545 177.584 -0.444 0.000 1.176 194 A CA 1.661 53.318 52.037 -0.633 0.000 0.631 194 A CB -1.234 17.270 19.000 -0.826 0.000 0.814 194 A HN 0.606 nan 8.150 nan 0.000 0.446 195 G N -0.132 108.374 108.800 -0.490 0.000 2.418 195 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 195 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 195 G C 1.519 176.108 174.900 -0.519 0.000 1.158 195 G CA 0.997 45.823 45.100 -0.457 0.000 0.771 195 G HN 0.449 nan 8.290 nan 0.000 0.545 196 L N -0.074 120.730 121.223 -0.698 0.000 2.083 196 L HA -0.037 4.304 4.340 0.000 0.000 0.209 196 L C 2.814 179.425 176.870 -0.432 0.000 1.083 196 L CA 0.707 55.046 54.840 -0.836 0.000 0.752 196 L CB -0.370 40.746 42.059 -1.571 0.000 0.899 196 L HN 0.221 nan 8.230 nan 0.000 0.433 197 I N -0.415 119.982 120.570 -0.288 0.000 2.193 197 I HA -0.261 3.909 4.170 0.000 0.000 0.240 197 I C 2.402 178.489 176.117 -0.051 0.000 1.084 197 I CA 1.150 62.430 61.300 -0.033 0.000 1.365 197 I CB -0.146 37.855 38.000 0.002 0.000 1.064 197 I HN 0.164 nan 8.210 nan 0.000 0.410 198 L N 0.355 121.505 121.223 -0.122 0.000 2.083 198 L HA -0.114 4.227 4.340 0.000 0.000 0.209 198 L C 2.367 179.164 176.870 -0.122 0.000 1.083 198 L CA 1.434 56.211 54.840 -0.105 0.000 0.752 198 L CB -0.897 41.053 42.059 -0.182 0.000 0.899 198 L HN 0.322 nan 8.230 nan 0.000 0.433 199 G N -1.767 106.922 108.800 -0.186 0.000 2.920 199 G HA2 -0.045 3.915 3.960 0.000 0.000 0.208 199 G HA3 -0.045 3.915 3.960 0.000 0.000 0.208 199 G C 0.596 175.436 174.900 -0.101 0.000 1.159 199 G CA -0.268 44.731 45.100 -0.169 0.000 0.784 199 G HN 0.466 nan 8.290 nan 0.000 0.535 200 Q N -0.754 119.016 119.800 -0.049 0.000 2.439 200 Q HA -0.202 4.138 4.340 0.000 0.000 0.325 200 Q C 0.674 176.703 176.000 0.049 0.000 1.372 200 Q CA -0.075 55.747 55.803 0.032 0.000 0.909 200 Q CB -1.796 26.962 28.738 0.033 0.000 1.167 200 Q HN 0.618 nan 8.270 nan 0.000 0.418 201 A N 1.107 123.939 122.820 0.020 0.000 2.546 201 A HA 0.348 4.668 4.320 0.000 0.000 0.243 201 A C -1.780 175.964 177.584 0.266 0.000 1.063 201 A CA -0.794 51.258 52.037 0.025 0.000 0.757 201 A CB 0.116 18.931 19.000 -0.309 0.000 0.991 201 A HN 0.110 nan 8.150 nan 0.000 0.503 202 P HA 0.021 nan 4.420 nan 0.000 0.266 202 P C 0.717 178.191 177.300 0.289 0.000 1.195 202 P CA 0.042 63.251 63.100 0.181 0.000 0.768 202 P CB 0.549 32.323 31.700 0.123 0.000 0.838 203 E N 2.648 122.938 120.200 0.149 0.000 2.153 203 E HA -0.226 4.124 4.350 0.000 0.000 0.194 203 E C 1.779 178.464 176.600 0.141 0.000 0.988 203 E CA 1.225 57.648 56.400 0.040 0.000 0.811 203 E CB -0.272 29.364 29.700 -0.106 0.000 0.746 203 E HN 0.516 nan 8.360 nan 0.000 0.466 204 A N 0.586 123.482 122.820 0.127 0.000 2.024 204 A HA -0.230 4.090 4.320 0.000 0.000 0.220 204 A C 1.901 179.588 177.584 0.172 0.000 1.164 204 A CA 1.470 53.578 52.037 0.118 0.000 0.643 204 A CB -0.305 18.744 19.000 0.082 0.000 0.806 204 A HN 0.330 nan 8.150 nan 0.000 0.451 205 Q N -2.460 117.489 119.800 0.247 0.000 2.408 205 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 205 Q C 1.517 177.743 176.000 0.378 0.000 0.919 205 Q CA 0.191 56.158 55.803 0.273 0.000 0.932 205 Q CB -0.045 28.866 28.738 0.288 0.000 1.058 205 Q HN 0.848 nan 8.270 nan 0.000 0.517 206 W N 1.583 122.955 121.300 0.120 0.000 2.335 206 W HA -0.107 4.553 4.660 0.000 0.000 0.311 206 W C -0.770 175.822 176.519 0.121 0.000 1.213 206 W CA 1.074 58.479 57.345 0.101 0.000 1.274 206 W CB -1.647 27.837 29.460 0.039 0.000 1.148 206 W HN 0.200 nan 8.180 nan 0.000 0.498 207 P HA -0.174 nan 4.420 nan 0.000 0.215 207 P C 1.550 178.950 177.300 0.167 0.000 1.153 207 P CA 2.984 66.213 63.100 0.215 0.000 0.853 207 P CB -0.359 31.436 31.700 0.158 0.000 0.788 208 A N -1.600 121.298 122.820 0.130 0.000 1.898 208 A HA -0.209 4.111 4.320 0.000 0.000 0.216 208 A C 2.107 179.716 177.584 0.041 0.000 1.181 208 A CA 1.396 53.462 52.037 0.048 0.000 0.620 208 A CB -1.892 17.078 19.000 -0.049 0.000 0.819 208 A HN 0.134 nan 8.150 nan 0.000 0.442 209 Y N 0.018 120.322 120.300 0.006 0.000 2.181 209 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 209 Y C 2.190 178.106 175.900 0.026 0.000 1.146 209 Y CA 1.609 59.690 58.100 -0.031 0.000 1.164 209 Y CB -0.208 38.129 38.460 -0.205 0.000 0.982 209 Y HN 0.181 nan 8.280 nan 0.000 0.515 210 L N -0.760 120.556 121.223 0.156 0.000 2.240 210 L HA -0.174 4.166 4.340 0.000 0.000 0.211 210 L C 2.167 179.111 176.870 0.124 0.000 1.106 210 L CA 0.911 55.783 54.840 0.053 0.000 0.793 210 L CB -0.447 41.659 42.059 0.078 0.000 0.927 210 L HN 0.263 nan 8.230 nan 0.000 0.446 211 Q N -0.498 119.398 119.800 0.159 0.000 2.079 211 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 211 Q C 2.093 178.197 176.000 0.173 0.000 0.974 211 Q CA 1.720 57.616 55.803 0.154 0.000 0.840 211 Q CB -0.201 28.621 28.738 0.139 0.000 0.898 211 Q HN 0.426 nan 8.270 nan 0.000 0.430 212 F N 1.220 121.214 119.950 0.073 0.000 2.095 212 F HA -0.236 4.291 4.527 0.000 0.000 0.298 212 F C 2.060 177.926 175.800 0.110 0.000 1.104 212 F CA 1.517 59.582 58.000 0.108 0.000 1.232 212 F CB -0.472 38.527 39.000 -0.001 0.000 0.987 212 F HN 0.003 nan 8.300 nan 0.000 0.475 213 A N 0.178 122.861 122.820 -0.228 0.000 1.902 213 A HA -0.200 4.120 4.320 0.000 0.000 0.217 213 A C 1.983 179.484 177.584 -0.139 0.000 1.181 213 A CA 2.036 53.862 52.037 -0.352 0.000 0.623 213 A CB -1.103 17.761 19.000 -0.228 0.000 0.818 213 A HN 0.495 nan 8.150 nan 0.000 0.443 214 D N -0.060 120.348 120.400 0.014 0.000 2.117 214 D HA -0.023 4.617 4.640 0.000 0.000 0.198 214 D C 2.267 178.598 176.300 0.052 0.000 0.982 214 D CA 1.507 55.560 54.000 0.089 0.000 0.828 214 D CB -0.445 40.439 40.800 0.140 0.000 0.967 214 D HN 0.412 nan 8.370 nan 0.000 0.464 215 A N 0.332 123.183 122.820 0.052 0.000 1.877 215 A HA -0.167 4.154 4.320 0.000 0.000 0.216 215 A C 2.139 179.790 177.584 0.111 0.000 1.186 215 A CA 0.997 53.086 52.037 0.087 0.000 0.620 215 A CB -1.040 18.057 19.000 0.163 0.000 0.822 215 A HN 0.254 nan 8.150 nan 0.000 0.443 216 F N 1.096 120.974 119.950 -0.120 0.000 2.134 216 F HA -0.040 4.487 4.527 0.000 0.000 0.299 216 F C 2.314 178.112 175.800 -0.005 0.000 1.097 216 F CA 1.601 59.533 58.000 -0.114 0.000 1.264 216 F CB -0.544 38.020 39.000 -0.727 0.000 1.001 216 F HN 0.214 nan 8.300 nan 0.000 0.479 217 G N 0.266 109.085 108.800 0.032 0.000 2.408 217 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 217 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 217 G C 1.537 176.447 174.900 0.017 0.000 1.150 217 G CA 0.925 46.041 45.100 0.026 0.000 0.776 217 G HN 0.416 nan 8.290 nan 0.000 0.542 218 L N 1.405 122.618 121.223 -0.016 0.000 2.027 218 L HA 0.236 4.576 4.340 0.000 0.000 0.206 218 L C 3.048 179.794 176.870 -0.208 0.000 1.074 218 L CA 2.150 56.951 54.840 -0.065 0.000 0.745 218 L CB -0.913 41.124 42.059 -0.036 0.000 0.898 218 L HN 0.216 nan 8.230 nan 0.000 0.433 219 A N -0.713 121.948 122.820 -0.265 0.000 1.917 219 A HA -0.311 4.009 4.320 0.000 0.000 0.219 219 A C 2.330 179.545 177.584 -0.614 0.000 1.182 219 A CA 2.072 53.790 52.037 -0.532 0.000 0.633 219 A CB -1.373 17.257 19.000 -0.616 0.000 0.819 219 A HN 0.586 nan 8.150 nan 0.000 0.448 220 F N 0.455 120.104 119.950 -0.503 0.000 2.120 220 F HA -0.263 4.264 4.527 0.000 0.000 0.300 220 F C 2.423 178.180 175.800 -0.070 0.000 1.095 220 F CA 2.457 60.364 58.000 -0.155 0.000 1.249 220 F CB -0.238 38.660 39.000 -0.170 0.000 0.995 220 F HN 0.329 nan 8.300 nan 0.000 0.480 221 Q N 0.762 120.510 119.800 -0.087 0.000 2.083 221 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 221 Q C 2.040 177.842 176.000 -0.330 0.000 0.969 221 Q CA 2.095 57.755 55.803 -0.239 0.000 0.838 221 Q CB -0.488 28.064 28.738 -0.311 0.000 0.900 221 Q HN 0.620 nan 8.270 nan 0.000 0.436 222 I N -0.408 119.916 120.570 -0.409 0.000 2.179 222 I HA -0.273 3.897 4.170 0.000 0.000 0.242 222 I C 1.998 177.957 176.117 -0.264 0.000 1.088 222 I CA 1.379 62.395 61.300 -0.473 0.000 1.357 222 I CB -0.465 37.121 38.000 -0.690 0.000 1.051 222 I HN 0.255 nan 8.210 nan 0.000 0.409 223 Y N 1.790 121.842 120.300 -0.413 0.000 2.128 223 Y HA -0.358 4.192 4.550 0.000 0.000 0.284 223 Y C 2.153 177.909 175.900 -0.241 0.000 1.154 223 Y CA 2.192 60.113 58.100 -0.299 0.000 1.149 223 Y CB -0.416 37.874 38.460 -0.284 0.000 0.976 223 Y HN 0.204 nan 8.280 nan 0.000 0.505 224 D N -0.383 119.827 120.400 -0.317 0.000 2.117 224 D HA -0.185 4.456 4.640 0.000 0.000 0.197 224 D C 1.707 177.856 176.300 -0.251 0.000 0.987 224 D CA 1.785 55.563 54.000 -0.369 0.000 0.829 224 D CB -0.237 40.323 40.800 -0.400 0.000 0.961 224 D HN 0.359 nan 8.370 nan 0.000 0.460 225 D N -0.325 119.970 120.400 -0.175 0.000 2.104 225 D HA -0.148 4.493 4.640 0.000 0.000 0.194 225 D C 2.187 178.434 176.300 -0.088 0.000 0.994 225 D CA 0.740 54.698 54.000 -0.070 0.000 0.830 225 D CB -0.286 40.542 40.800 0.047 0.000 0.959 225 D HN 0.345 nan 8.370 nan 0.000 0.452 226 I N 0.423 120.913 120.570 -0.133 0.000 2.127 226 I HA -0.256 3.914 4.170 0.000 0.000 0.241 226 I C 2.477 178.490 176.117 -0.173 0.000 1.075 226 I CA 0.735 61.956 61.300 -0.131 0.000 1.334 226 I CB -0.222 37.697 38.000 -0.135 0.000 1.040 226 I HN 0.021 nan 8.210 nan 0.000 0.405 227 L N 0.232 121.277 121.223 -0.295 0.000 2.043 227 L HA -0.276 4.064 4.340 0.000 0.000 0.212 227 L C 2.180 178.950 176.870 -0.165 0.000 1.075 227 L CA 1.472 56.142 54.840 -0.283 0.000 0.752 227 L CB -0.789 41.014 42.059 -0.426 0.000 0.891 227 L HN 0.316 nan 8.230 nan 0.000 0.432 228 D N -0.591 119.725 120.400 -0.140 0.000 2.144 228 D HA -0.117 4.524 4.640 0.000 0.000 0.200 228 D C 2.308 178.575 176.300 -0.055 0.000 0.978 228 D CA 0.884 54.836 54.000 -0.081 0.000 0.833 228 D CB -0.033 40.731 40.800 -0.060 0.000 0.961 228 D HN 0.084 nan 8.370 nan 0.000 0.470 229 V N 0.414 120.296 119.914 -0.053 0.000 2.427 229 V HA -0.155 3.965 4.120 0.000 0.000 0.248 229 V C 2.498 178.570 176.094 -0.036 0.000 1.051 229 V CA 0.899 63.179 62.300 -0.033 0.000 1.048 229 V CB -0.074 31.736 31.823 -0.021 0.000 0.666 229 V HN 0.052 nan 8.190 nan 0.000 0.456 230 V N -0.724 119.159 119.914 -0.052 0.000 2.407 230 V HA -0.086 4.035 4.120 0.000 0.000 0.245 230 V C 1.510 177.579 176.094 -0.041 0.000 1.041 230 V CA 1.011 63.283 62.300 -0.046 0.000 1.040 230 V CB -0.280 31.509 31.823 -0.057 0.000 0.671 230 V HN 0.477 nan 8.190 nan 0.000 0.455 246 E N 0.441 120.650 120.200 0.014 0.000 2.112 246 E HA 0.047 4.398 4.350 0.000 0.000 0.190 246 E C 1.800 178.401 176.600 0.002 0.000 0.979 246 E CA 0.954 57.352 56.400 -0.004 0.000 0.814 246 E CB 0.091 29.790 29.700 -0.002 0.000 0.762 246 E HN 0.245 nan 8.360 nan 0.000 0.460 247 A N 1.991 124.815 122.820 0.006 0.000 2.067 247 A HA -0.191 4.129 4.320 0.000 0.000 0.219 247 A C 1.968 179.554 177.584 0.003 0.000 1.158 247 A CA 1.466 53.507 52.037 0.006 0.000 0.661 247 A CB -0.458 18.545 19.000 0.005 0.000 0.801 247 A HN 0.317 nan 8.150 nan 0.000 0.452 248 K N -0.680 119.719 120.400 -0.002 0.000 2.148 248 K HA -0.061 4.259 4.320 0.000 0.000 0.204 248 K C -0.036 176.548 176.600 -0.028 0.000 1.050 248 K CA 1.245 57.524 56.287 -0.012 0.000 0.942 248 K CB -0.282 32.212 32.500 -0.009 0.000 0.724 248 K HN 0.212 nan 8.250 nan 0.000 0.446 249 N N 2.275 120.961 118.700 -0.024 0.000 3.052 249 N HA 0.046 4.786 4.740 0.000 0.000 0.302 249 N C -0.853 174.658 175.510 0.002 0.000 1.332 249 N CA 0.340 53.366 53.050 -0.041 0.000 1.129 249 N CB 0.879 39.338 38.487 -0.047 0.000 1.436 249 N HN 0.468 nan 8.380 nan 0.000 0.536 250 T N -4.365 110.193 114.554 0.007 0.000 2.883 250 T HA 0.310 4.660 4.350 0.000 0.000 0.301 250 T C 0.939 175.666 174.700 0.044 0.000 1.158 250 T CA -0.643 61.511 62.100 0.089 0.000 1.007 250 T CB 0.989 69.904 68.868 0.077 0.000 1.186 250 T HN -0.029 nan 8.240 nan 0.000 0.499 251 Y N 1.341 121.680 120.300 0.066 0.000 2.114 251 Y HA 0.034 4.584 4.550 0.000 0.000 0.282 251 Y C -0.717 175.185 175.900 0.003 0.000 1.165 251 Y CA 1.852 59.972 58.100 0.033 0.000 1.148 251 Y CB -1.626 36.843 38.460 0.014 0.000 0.972 251 Y HN 0.545 nan 8.280 nan 0.000 0.504 252 P HA -0.107 nan 4.420 nan 0.000 0.218 252 P C 1.695 179.010 177.300 0.025 0.000 1.149 252 P CA 2.035 65.171 63.100 0.060 0.000 0.817 252 P CB -0.288 31.432 31.700 0.034 0.000 0.785 253 G N 0.145 108.952 108.800 0.013 0.000 2.432 253 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 253 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 253 G C 1.534 176.415 174.900 -0.031 0.000 1.135 253 G CA 0.753 45.847 45.100 -0.010 0.000 0.767 253 G HN 0.212 nan 8.290 nan 0.000 0.550 254 K N -0.268 120.098 120.400 -0.057 0.000 2.242 254 K HA 0.293 4.613 4.320 0.000 0.000 0.200 254 K C 2.068 178.640 176.600 -0.046 0.000 1.050 254 K CA 0.326 56.563 56.287 -0.083 0.000 0.981 254 K CB 0.113 32.506 32.500 -0.177 0.000 0.795 254 K HN 0.354 nan 8.250 nan 0.000 0.477 255 L N -0.504 120.712 121.223 -0.012 0.000 2.781 255 L HA 0.246 4.586 4.340 0.000 0.000 0.245 255 L C 0.487 177.370 176.870 0.021 0.000 1.118 255 L CA -0.025 54.825 54.840 0.017 0.000 0.918 255 L CB 0.461 42.559 42.059 0.065 0.000 1.246 255 L HN 0.221 nan 8.230 nan 0.000 0.526 256 G N 0.651 109.462 108.800 0.018 0.000 2.733 256 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 256 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 256 G C -0.018 174.897 174.900 0.024 0.000 1.373 256 G CA -0.184 44.926 45.100 0.016 0.000 0.838 256 G HN -0.008 nan 8.290 nan 0.000 0.588 257 L N 1.137 122.368 121.223 0.014 0.000 2.083 257 L HA 0.021 4.361 4.340 0.000 0.000 0.209 257 L C 2.847 179.722 176.870 0.008 0.000 1.083 257 L CA 2.171 57.017 54.840 0.010 0.000 0.752 257 L CB -0.423 41.636 42.059 -0.000 0.000 0.899 257 L HN 0.681 nan 8.230 nan 0.000 0.433 258 I N -0.236 120.339 120.570 0.007 0.000 2.202 258 I HA -0.148 4.022 4.170 0.000 0.000 0.242 258 I C 2.618 178.740 176.117 0.009 0.000 1.091 258 I CA 1.426 62.729 61.300 0.005 0.000 1.368 258 I CB -2.350 35.652 38.000 0.005 0.000 1.058 258 I HN 0.352 nan 8.210 nan 0.000 0.410 259 G N 0.601 109.412 108.800 0.019 0.000 2.442 259 G HA2 -0.188 3.773 3.960 0.000 0.000 0.219 259 G HA3 -0.188 3.773 3.960 0.000 0.000 0.219 259 G C 1.845 176.774 174.900 0.049 0.000 1.141 259 G CA 1.054 46.173 45.100 0.032 0.000 0.763 259 G HN 0.502 nan 8.290 nan 0.000 0.554 260 A N 1.095 123.951 122.820 0.060 0.000 1.898 260 A HA -0.052 4.268 4.320 0.000 0.000 0.216 260 A C 2.270 179.837 177.584 -0.029 0.000 1.181 260 A CA 1.606 53.684 52.037 0.069 0.000 0.620 260 A CB -0.425 18.627 19.000 0.086 0.000 0.819 260 A HN 0.362 nan 8.150 nan 0.000 0.442 261 N N -0.636 118.047 118.700 -0.028 0.000 2.188 261 N HA -0.182 4.558 4.740 0.000 0.000 0.184 261 N C 1.956 177.425 175.510 -0.069 0.000 1.018 261 N CA 1.642 54.661 53.050 -0.052 0.000 0.858 261 N CB -0.203 38.266 38.487 -0.030 0.000 0.989 261 N HN 0.597 nan 8.380 nan 0.000 0.426 262 Q N 1.311 121.085 119.800 -0.043 0.000 2.084 262 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 262 Q C 1.846 177.802 176.000 -0.073 0.000 0.978 262 Q CA 1.780 57.555 55.803 -0.047 0.000 0.844 262 Q CB -0.418 28.311 28.738 -0.015 0.000 0.898 262 Q HN 0.329 nan 8.270 nan 0.000 0.426 263 A N 0.028 122.810 122.820 -0.063 0.000 1.902 263 A HA -0.123 4.197 4.320 0.000 0.000 0.217 263 A C 1.988 179.456 177.584 -0.194 0.000 1.181 263 A CA 1.419 53.401 52.037 -0.092 0.000 0.623 263 A CB -0.842 18.134 19.000 -0.040 0.000 0.818 263 A HN 0.477 nan 8.150 nan 0.000 0.443 264 L N 0.117 121.202 121.223 -0.230 0.000 1.994 264 L HA -0.126 4.214 4.340 0.000 0.000 0.208 264 L C 2.230 178.922 176.870 -0.296 0.000 1.071 264 L CA 1.886 56.548 54.840 -0.297 0.000 0.745 264 L CB -0.547 41.354 42.059 -0.264 0.000 0.892 264 L HN 0.430 nan 8.230 nan 0.000 0.431 265 I N -0.224 120.189 120.570 -0.261 0.000 2.163 265 I HA -0.304 3.866 4.170 0.000 0.000 0.243 265 I C 2.073 177.893 176.117 -0.495 0.000 1.085 265 I CA 1.477 62.547 61.300 -0.382 0.000 1.347 265 I CB -0.574 37.252 38.000 -0.290 0.000 1.044 265 I HN 0.310 nan 8.210 nan 0.000 0.408 266 D N 0.318 120.559 120.400 -0.265 0.000 2.117 266 D HA -0.143 4.497 4.640 0.000 0.000 0.197 266 D C 2.238 178.455 176.300 -0.139 0.000 0.987 266 D CA 1.595 55.508 54.000 -0.144 0.000 0.829 266 D CB -0.380 40.385 40.800 -0.058 0.000 0.961 266 D HN 0.279 nan 8.370 nan 0.000 0.460 267 T N 1.010 115.456 114.554 -0.179 0.000 2.777 267 T HA -0.043 4.308 4.350 0.000 0.000 0.266 267 T C 2.245 176.820 174.700 -0.208 0.000 1.040 267 T CA 0.424 62.431 62.100 -0.154 0.000 1.141 267 T CB -0.173 68.585 68.868 -0.184 0.000 0.868 267 T HN 0.138 nan 8.240 nan 0.000 0.444 268 I N 0.681 121.049 120.570 -0.336 0.000 2.118 268 I HA -0.285 3.886 4.170 0.000 0.000 0.241 268 I C 2.419 178.242 176.117 -0.489 0.000 1.070 268 I CA 1.748 62.707 61.300 -0.567 0.000 1.327 268 I CB -0.492 37.242 38.000 -0.443 0.000 1.034 268 I HN 0.443 nan 8.210 nan 0.000 0.405 269 H N -0.043 118.864 119.070 -0.273 0.000 2.352 269 H HA -0.167 4.389 4.556 0.000 0.000 0.299 269 H C 2.551 177.801 175.328 -0.130 0.000 1.097 269 H CA 1.483 57.424 56.048 -0.179 0.000 1.311 269 H CB -0.050 29.649 29.762 -0.104 0.000 1.377 269 H HN 0.423 nan 8.280 nan 0.000 0.504 270 S N 0.114 115.827 115.700 0.020 0.000 2.402 270 S HA -0.093 4.377 4.470 0.000 0.000 0.229 270 S C 2.383 177.019 174.600 0.061 0.000 1.021 270 S CA 0.820 59.040 58.200 0.034 0.000 0.974 270 S CB -0.590 62.631 63.200 0.034 0.000 0.800 270 S HN 0.492 nan 8.310 nan 0.000 0.484 271 G N 1.197 110.015 108.800 0.030 0.000 2.402 271 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 271 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 271 G C 1.527 176.623 174.900 0.327 0.000 1.162 271 G CA 0.658 45.922 45.100 0.273 0.000 0.777 271 G HN 0.597 nan 8.290 nan 0.000 0.539 272 Q N 0.196 120.008 119.800 0.020 0.000 2.124 272 Q HA 0.055 4.396 4.340 0.000 0.000 0.202 272 Q C 2.957 179.007 176.000 0.084 0.000 0.977 272 Q CA 1.211 57.076 55.803 0.103 0.000 0.850 272 Q CB -0.235 28.504 28.738 0.002 0.000 0.901 272 Q HN 0.473 nan 8.270 nan 0.000 0.429 273 A N 1.018 123.870 122.820 0.053 0.000 1.933 273 A HA -0.108 4.212 4.320 0.000 0.000 0.218 273 A C 2.289 179.904 177.584 0.052 0.000 1.175 273 A CA 1.469 53.528 52.037 0.037 0.000 0.628 273 A CB -0.770 18.245 19.000 0.025 0.000 0.814 273 A HN 0.395 nan 8.150 nan 0.000 0.444 274 A N -0.101 122.777 122.820 0.096 0.000 1.908 274 A HA -0.087 4.233 4.320 0.000 0.000 0.218 274 A C 2.130 179.737 177.584 0.039 0.000 1.181 274 A CA 1.536 53.630 52.037 0.096 0.000 0.627 274 A CB -0.633 18.470 19.000 0.171 0.000 0.818 274 A HN 0.478 nan 8.150 nan 0.000 0.445 275 L N -0.490 120.761 121.223 0.046 0.000 2.191 275 L HA -0.208 4.133 4.340 0.000 0.000 0.212 275 L C 2.622 179.435 176.870 -0.095 0.000 1.103 275 L CA 0.894 55.681 54.840 -0.088 0.000 0.769 275 L CB -0.494 41.515 42.059 -0.083 0.000 0.908 275 L HN 0.437 nan 8.230 nan 0.000 0.438 276 Q N -0.171 119.607 119.800 -0.037 0.000 2.297 276 Q HA -0.134 4.207 4.340 0.000 0.000 0.208 276 Q C 2.131 178.107 176.000 -0.041 0.000 0.981 276 Q CA 1.415 57.196 55.803 -0.037 0.000 0.876 276 Q CB -0.411 28.317 28.738 -0.017 0.000 0.921 276 Q HN 0.578 nan 8.270 nan 0.000 0.446 277 G N 0.066 108.841 108.800 -0.041 0.000 2.744 277 G HA2 0.059 4.019 3.960 0.000 0.000 0.211 277 G HA3 0.059 4.019 3.960 0.000 0.000 0.211 277 G C 0.647 175.513 174.900 -0.056 0.000 1.143 277 G CA -0.139 44.941 45.100 -0.033 0.000 0.788 277 G HN 0.139 nan 8.290 nan 0.000 0.534 278 L N 0.850 122.008 121.223 -0.108 0.000 2.395 278 L HA 0.242 4.582 4.340 0.000 0.000 0.269 278 L C -0.872 175.953 176.870 -0.075 0.000 1.133 278 L CA -1.747 53.015 54.840 -0.131 0.000 0.812 278 L CB 1.766 43.664 42.059 -0.268 0.000 1.125 278 L HN -0.061 nan 8.230 nan 0.000 0.452 279 P HA -0.007 nan 4.420 nan 0.000 0.231 279 P C 0.258 177.542 177.300 -0.026 0.000 1.168 279 P CA 0.545 63.632 63.100 -0.022 0.000 0.779 279 P CB 0.133 31.832 31.700 -0.001 0.000 0.844 280 T N -3.508 111.023 114.554 -0.038 0.000 2.885 280 T HA 0.375 4.725 4.350 0.000 0.000 0.285 280 T C 1.244 175.914 174.700 -0.051 0.000 1.019 280 T CA -0.097 61.983 62.100 -0.034 0.000 1.010 280 T CB 1.714 70.568 68.868 -0.024 0.000 1.022 280 T HN -0.058 nan 8.240 nan 0.000 0.466 281 S N 1.378 117.053 115.700 -0.041 0.000 2.399 281 S HA -0.184 4.286 4.470 0.000 0.000 0.231 281 S C 2.100 176.667 174.600 -0.055 0.000 1.022 281 S CA 1.627 59.799 58.200 -0.046 0.000 0.983 281 S CB -1.603 61.578 63.200 -0.032 0.000 0.803 281 S HN 1.032 nan 8.310 nan 0.000 0.480 282 T N 0.376 114.902 114.554 -0.047 0.000 2.746 282 T HA -0.170 4.180 4.350 0.000 0.000 0.267 282 T C 1.957 176.610 174.700 -0.077 0.000 1.039 282 T CA 1.437 63.506 62.100 -0.051 0.000 1.142 282 T CB -0.753 68.096 68.868 -0.032 0.000 0.866 282 T HN 0.542 nan 8.240 nan 0.000 0.444 283 Q N 0.677 120.427 119.800 -0.083 0.000 2.020 283 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 283 Q C 2.738 178.617 176.000 -0.202 0.000 0.982 283 Q CA 1.453 57.181 55.803 -0.125 0.000 0.838 283 Q CB -0.211 28.458 28.738 -0.115 0.000 0.899 283 Q HN 0.477 nan 8.270 nan 0.000 0.423 284 R N 0.583 120.977 120.500 -0.177 0.000 2.094 284 R HA -0.185 4.155 4.340 0.000 0.000 0.239 284 R C 1.829 178.041 176.300 -0.146 0.000 1.137 284 R CA 2.042 58.039 56.100 -0.172 0.000 0.943 284 R CB -0.123 30.111 30.300 -0.109 0.000 0.850 284 R HN 0.284 nan 8.270 nan 0.000 0.433 285 D N -0.067 120.269 120.400 -0.108 0.000 2.117 285 D HA -0.118 4.523 4.640 0.000 0.000 0.198 285 D C 1.435 177.663 176.300 -0.119 0.000 0.982 285 D CA 1.055 55.003 54.000 -0.086 0.000 0.828 285 D CB -0.406 40.356 40.800 -0.063 0.000 0.967 285 D HN 0.149 nan 8.370 nan 0.000 0.464 286 D N 0.080 120.390 120.400 -0.150 0.000 2.106 286 D HA -0.126 4.514 4.640 0.000 0.000 0.191 286 D C 2.009 178.185 176.300 -0.206 0.000 0.997 286 D CA 0.613 54.496 54.000 -0.195 0.000 0.834 286 D CB -0.086 40.599 40.800 -0.191 0.000 0.956 286 D HN 0.120 nan 8.370 nan 0.000 0.448 287 L N 0.235 121.293 121.223 -0.274 0.000 2.209 287 L HA 0.125 4.465 4.340 0.000 0.000 0.207 287 L C 2.362 179.076 176.870 -0.259 0.000 1.094 287 L CA 0.690 55.284 54.840 -0.410 0.000 0.790 287 L CB -1.320 40.154 42.059 -0.975 0.000 0.932 287 L HN -0.068 nan 8.230 nan 0.000 0.447 288 A N 0.212 122.949 122.820 -0.138 0.000 2.024 288 A HA -0.144 4.177 4.320 0.000 0.000 0.220 288 A C 2.486 180.165 177.584 0.159 0.000 1.164 288 A CA 1.524 53.635 52.037 0.124 0.000 0.643 288 A CB -0.430 18.641 19.000 0.117 0.000 0.806 288 A HN 0.370 nan 8.150 nan 0.000 0.451 289 A N -1.166 121.652 122.820 -0.003 0.000 2.024 289 A HA -0.038 4.282 4.320 0.000 0.000 0.220 289 A C 1.815 179.317 177.584 -0.137 0.000 1.164 289 A CA 1.345 53.333 52.037 -0.083 0.000 0.643 289 A CB -0.779 18.088 19.000 -0.221 0.000 0.806 289 A HN 0.488 nan 8.150 nan 0.000 0.451 290 F N -1.291 118.558 119.950 -0.169 0.000 2.269 290 F HA -0.119 4.408 4.527 0.000 0.000 0.301 290 F C 1.665 177.434 175.800 -0.051 0.000 1.082 290 F CA 1.066 58.934 58.000 -0.220 0.000 1.360 290 F CB -0.502 38.184 39.000 -0.523 0.000 1.041 290 F HN 0.247 nan 8.300 nan 0.000 0.512 291 F N -0.556 119.634 119.950 0.401 0.000 2.546 291 F HA -0.132 4.395 4.527 0.000 0.000 0.298 291 F C 2.353 178.254 175.800 0.168 0.000 1.120 291 F CA 0.768 58.995 58.000 0.379 0.000 1.456 291 F CB -1.268 37.973 39.000 0.400 0.000 1.088 291 F HN -0.198 nan 8.300 nan 0.000 0.572 292 S N -1.218 114.602 115.700 0.199 0.000 2.474 292 S HA -0.204 4.266 4.470 0.000 0.000 0.235 292 S C 1.813 176.401 174.600 -0.019 0.000 0.997 292 S CA 0.315 58.564 58.200 0.082 0.000 0.949 292 S CB -0.628 62.587 63.200 0.025 0.000 0.766 292 S HN 0.494 nan 8.310 nan 0.000 0.517 293 Y N 1.368 121.499 120.300 -0.282 0.000 2.241 293 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 293 Y C 1.141 176.684 175.900 -0.595 0.000 1.166 293 Y CA 1.486 59.317 58.100 -0.448 0.000 1.203 293 Y CB -0.265 37.852 38.460 -0.573 0.000 0.977 293 Y HN 0.276 nan 8.280 nan 0.000 0.529 294 F N -1.157 118.719 119.950 -0.124 0.000 2.765 294 F HA 0.103 4.631 4.527 0.000 0.000 0.302 294 F C 1.717 177.435 175.800 -0.136 0.000 1.111 294 F CA 0.323 58.054 58.000 -0.449 0.000 1.359 294 F CB -0.384 38.415 39.000 -0.336 0.000 1.097 294 F HN -0.013 nan 8.300 nan 0.000 0.577 295 D N -0.191 120.243 120.400 0.058 0.000 2.323 295 D HA -0.020 4.620 4.640 0.000 0.000 0.209 295 D C 1.033 177.363 176.300 0.051 0.000 0.973 295 D CA 0.687 54.733 54.000 0.076 0.000 0.874 295 D CB 0.243 41.082 40.800 0.066 0.000 0.930 295 D HN 0.224 nan 8.370 nan 0.000 0.521 296 T N -1.681 112.877 114.554 0.008 0.000 2.950 296 T HA 0.458 4.808 4.350 0.000 0.000 0.288 296 T C 0.023 174.767 174.700 0.073 0.000 1.035 296 T CA -0.955 61.150 62.100 0.010 0.000 1.028 296 T CB 2.152 70.992 68.868 -0.047 0.000 1.109 296 T HN -0.020 nan 8.240 nan 0.000 0.514 297 E N 1.399 121.635 120.200 0.060 0.000 2.280 297 E HA 0.565 4.915 4.350 0.000 0.000 0.261 297 E C -0.238 176.379 176.600 0.027 0.000 1.088 297 E CA -0.812 55.630 56.400 0.069 0.000 0.915 297 E CB 1.424 31.139 29.700 0.024 0.000 1.141 297 E HN 1.006 nan 8.360 nan 0.000 0.433 298 R N 0.000 120.509 120.500 0.016 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 56.102 56.100 0.003 0.000 0.921 298 R CB 0.000 30.302 30.300 0.003 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535