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 1wox_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNLAQKLRYG TQQSHTLAEN TAYMKCFLKG IVEREPFRQL LANLYYLYSA DATA SEQUENCE LEAALRQHRD NEIISAIYFP ELNRTDKLAE DLTYYYGPNW QQIIQPTPCA DATA SEQUENCE KIYVDRLKTI AASEPELLIA HCYTRYLGDL SGGQSLKNII RSALQLPEGE DATA SEQUENCE GTAMYEFDSL PTPGDRRQFK EIYRDVLNSL PLDEATINRI VEEANYAFSL DATA SEQUENCE NREVMHDLED LIKAAIGEHT FDLLTRQDRP GSTEXXXXXG HPITLMVGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 N N 0.415 119.116 118.700 0.002 0.000 2.328 3 N HA 0.172 4.880 4.740 -0.053 0.000 0.247 3 N C 1.316 176.827 175.510 0.002 0.000 1.165 3 N CA -0.235 52.821 53.050 0.010 0.000 0.873 3 N CB 0.720 39.218 38.487 0.019 0.000 1.125 3 N HN 0.483 nan 8.380 nan 0.000 0.513 4 L N 1.810 123.026 121.223 -0.012 0.000 1.997 4 L HA -0.190 4.118 4.340 -0.053 0.000 0.216 4 L C 2.187 179.023 176.870 -0.057 0.000 1.074 4 L CA 1.904 56.724 54.840 -0.033 0.000 0.763 4 L CB -0.761 41.279 42.059 -0.031 0.000 0.890 4 L HN 0.200 nan 8.230 nan 0.000 0.434 5 A N -1.251 121.548 122.820 -0.034 0.000 1.883 5 A HA -0.281 4.006 4.320 -0.053 0.000 0.217 5 A C 2.137 179.696 177.584 -0.041 0.000 1.186 5 A CA 2.051 54.072 52.037 -0.026 0.000 0.624 5 A CB -0.661 18.350 19.000 0.019 0.000 0.822 5 A HN 0.617 nan 8.150 nan 0.000 0.444 6 Q N -0.190 119.613 119.800 0.005 0.000 2.123 6 Q HA -0.010 4.298 4.340 -0.053 0.000 0.199 6 Q C 2.014 178.059 176.000 0.075 0.000 0.966 6 Q CA 1.203 57.040 55.803 0.057 0.000 0.845 6 Q CB -0.164 28.674 28.738 0.166 0.000 0.907 6 Q HN 0.469 nan 8.270 nan 0.000 0.439 7 K N 0.357 120.776 120.400 0.031 0.000 2.103 7 K HA -0.083 4.205 4.320 -0.053 0.000 0.207 7 K C 2.004 178.574 176.600 -0.050 0.000 1.048 7 K CA 0.968 57.267 56.287 0.019 0.000 0.930 7 K CB -0.328 32.166 32.500 -0.009 0.000 0.716 7 K HN 0.269 nan 8.250 nan 0.000 0.444 8 L N 0.207 121.327 121.223 -0.171 0.000 2.027 8 L HA -0.163 4.145 4.340 -0.053 0.000 0.206 8 L C 2.668 179.400 176.870 -0.230 0.000 1.074 8 L CA 1.002 55.626 54.840 -0.360 0.000 0.745 8 L CB -0.403 41.117 42.059 -0.897 0.000 0.898 8 L HN 0.076 nan 8.230 nan 0.000 0.433 9 R N 0.118 120.503 120.500 -0.190 0.000 2.122 9 R HA -0.252 4.056 4.340 -0.053 0.000 0.236 9 R C 2.144 178.266 176.300 -0.298 0.000 1.129 9 R CA 2.247 58.217 56.100 -0.218 0.000 0.925 9 R CB -0.990 29.036 30.300 -0.457 0.000 0.850 9 R HN 0.261 nan 8.270 nan 0.000 0.431 10 Y N -0.724 119.573 120.300 -0.006 0.000 2.395 10 Y HA 0.220 4.765 4.550 -0.008 0.000 0.293 10 Y C 2.283 178.167 175.900 -0.027 0.000 1.123 10 Y CA 1.059 59.149 58.100 -0.018 0.000 1.227 10 Y CB -0.620 37.829 38.460 -0.019 0.000 1.012 10 Y HN 0.338 nan 8.280 nan 0.000 0.552 11 G N -0.989 107.860 108.800 0.080 0.000 2.534 11 G HA2 -0.135 3.793 3.960 -0.053 0.000 0.217 11 G HA3 -0.135 3.793 3.960 -0.053 0.000 0.217 11 G C 1.334 176.236 174.900 0.003 0.000 1.128 11 G CA 1.395 46.517 45.100 0.036 0.000 0.784 11 G HN 0.441 nan 8.290 nan 0.000 0.542 12 T N -3.211 111.331 114.554 -0.019 0.000 3.084 12 T HA 0.215 4.533 4.350 -0.053 0.000 0.270 12 T C 1.679 176.247 174.700 -0.220 0.000 1.008 12 T CA 0.360 62.397 62.100 -0.104 0.000 0.900 12 T CB 0.404 69.292 68.868 0.033 0.000 1.084 12 T HN 0.252 nan 8.240 nan 0.000 0.538 13 Q N 1.322 121.065 119.800 -0.094 0.000 2.077 13 Q HA -0.264 4.044 4.340 -0.053 0.000 0.206 13 Q C 2.372 178.329 176.000 -0.072 0.000 0.989 13 Q CA 2.009 57.769 55.803 -0.071 0.000 0.853 13 Q CB -0.198 28.549 28.738 0.016 0.000 0.907 13 Q HN 0.736 nan 8.270 nan 0.000 0.418 14 Q N -0.673 119.086 119.800 -0.068 0.000 2.079 14 Q HA -0.142 4.166 4.340 -0.053 0.000 0.200 14 Q C 2.105 178.036 176.000 -0.115 0.000 0.974 14 Q CA 1.679 57.448 55.803 -0.058 0.000 0.840 14 Q CB 0.002 28.719 28.738 -0.034 0.000 0.898 14 Q HN 0.335 nan 8.270 nan 0.000 0.430 15 S N 0.040 115.606 115.700 -0.225 0.000 2.382 15 S HA -0.191 4.247 4.470 -0.053 0.000 0.228 15 S C 1.682 175.997 174.600 -0.475 0.000 1.027 15 S CA 1.136 59.137 58.200 -0.331 0.000 0.991 15 S CB -0.484 62.444 63.200 -0.453 0.000 0.823 15 S HN 0.516 nan 8.310 nan 0.000 0.469 16 H N 1.321 119.941 119.070 -0.750 0.000 2.353 16 H HA -0.063 4.461 4.556 -0.053 0.000 0.300 16 H C 1.982 177.247 175.328 -0.105 0.000 1.090 16 H CA 1.880 57.673 56.048 -0.425 0.000 1.327 16 H CB -0.391 29.203 29.762 -0.279 0.000 1.383 16 H HN 0.308 nan 8.280 nan 0.000 0.508 17 T N 1.724 116.302 114.554 0.039 0.000 2.708 17 T HA -0.098 4.220 4.350 -0.053 0.000 0.266 17 T C 2.490 177.183 174.700 -0.013 0.000 1.037 17 T CA 1.200 63.329 62.100 0.049 0.000 1.146 17 T CB -0.341 68.552 68.868 0.040 0.000 0.865 17 T HN 0.224 nan 8.240 nan 0.000 0.435 18 L N 0.783 121.988 121.223 -0.030 0.000 2.079 18 L HA -0.163 4.145 4.340 -0.053 0.000 0.210 18 L C 3.018 179.887 176.870 -0.001 0.000 1.081 18 L CA 1.302 56.134 54.840 -0.013 0.000 0.752 18 L CB -0.679 41.374 42.059 -0.009 0.000 0.896 18 L HN 0.260 nan 8.230 nan 0.000 0.433 19 A N -0.130 122.686 122.820 -0.005 0.000 1.902 19 A HA -0.207 4.081 4.320 -0.053 0.000 0.217 19 A C 2.136 179.708 177.584 -0.020 0.000 1.181 19 A CA 1.554 53.607 52.037 0.026 0.000 0.623 19 A CB -0.415 18.646 19.000 0.102 0.000 0.818 19 A HN 0.470 nan 8.150 nan 0.000 0.443 20 E N 0.007 120.161 120.200 -0.077 0.000 2.268 20 E HA -0.109 4.209 4.350 -0.053 0.000 0.195 20 E C 0.611 177.207 176.600 -0.006 0.000 0.995 20 E CA 0.764 57.136 56.400 -0.047 0.000 0.836 20 E CB -0.136 29.546 29.700 -0.031 0.000 0.763 20 E HN 0.530 nan 8.360 nan 0.000 0.491 21 N N 1.363 120.062 118.700 -0.002 0.000 2.268 21 N HA -0.014 4.694 4.740 -0.053 0.000 0.204 21 N C 0.042 175.557 175.510 0.007 0.000 1.124 21 N CA 0.248 53.298 53.050 0.000 0.000 0.838 21 N CB 0.566 39.051 38.487 -0.003 0.000 0.994 21 N HN 0.155 nan 8.380 nan 0.000 0.489 22 T N -2.585 111.989 114.554 0.033 0.000 2.898 22 T HA 0.362 4.680 4.350 -0.053 0.000 0.301 22 T C 1.630 176.369 174.700 0.066 0.000 1.049 22 T CA -0.316 61.818 62.100 0.057 0.000 1.095 22 T CB 1.725 70.655 68.868 0.104 0.000 0.976 22 T HN 0.054 nan 8.240 nan 0.000 0.539 23 A N 1.503 124.365 122.820 0.070 0.000 1.917 23 A HA -0.104 4.184 4.320 -0.053 0.000 0.219 23 A C 2.018 179.645 177.584 0.072 0.000 1.182 23 A CA 1.817 53.856 52.037 0.003 0.000 0.633 23 A CB -1.559 17.509 19.000 0.114 0.000 0.819 23 A HN 0.997 nan 8.150 nan 0.000 0.448 24 Y N -0.362 120.003 120.300 0.109 0.000 2.070 24 Y HA -0.264 4.253 4.550 -0.054 0.000 0.280 24 Y C 2.478 178.475 175.900 0.161 0.000 1.148 24 Y CA 2.428 60.627 58.100 0.166 0.000 1.125 24 Y CB -0.201 38.369 38.460 0.183 0.000 0.975 24 Y HN 0.224 nan 8.280 nan 0.000 0.492 25 M N 0.228 119.994 119.600 0.277 0.000 2.296 25 M HA -0.181 4.267 4.480 -0.053 0.000 0.265 25 M C 1.899 178.244 176.300 0.075 0.000 1.064 25 M CA 1.536 56.926 55.300 0.151 0.000 1.109 25 M CB -0.878 31.772 32.600 0.085 0.000 1.396 25 M HN 0.283 nan 8.290 nan 0.000 0.430 26 K N -0.668 119.746 120.400 0.023 0.000 2.001 26 K HA -0.124 4.164 4.320 -0.053 0.000 0.208 26 K C 2.188 178.759 176.600 -0.049 0.000 1.048 26 K CA 1.545 57.815 56.287 -0.029 0.000 0.932 26 K CB -0.203 32.247 32.500 -0.082 0.000 0.715 26 K HN 0.317 nan 8.250 nan 0.000 0.437 27 C N 0.339 119.584 119.300 -0.092 0.000 2.432 27 C HA -0.111 4.317 4.460 -0.053 0.000 0.277 27 C C 2.410 177.350 174.990 -0.083 0.000 1.249 27 C CA 0.205 59.150 59.018 -0.122 0.000 1.725 27 C CB -0.875 26.770 27.740 -0.157 0.000 2.028 27 C HN 0.405 nan 8.230 nan 0.000 0.477 28 F N 1.335 121.144 119.950 -0.235 0.000 2.043 28 F HA -0.142 4.354 4.527 -0.052 0.000 0.297 28 F C 2.188 177.909 175.800 -0.133 0.000 1.121 28 F CA 1.605 59.476 58.000 -0.215 0.000 1.199 28 F CB -0.612 38.267 39.000 -0.202 0.000 0.968 28 F HN 0.030 nan 8.300 nan 0.000 0.478 29 L N 0.189 121.576 121.223 0.273 0.000 2.191 29 L HA -0.203 4.105 4.340 -0.053 0.000 0.212 29 L C 1.990 178.887 176.870 0.046 0.000 1.103 29 L CA 1.678 56.611 54.840 0.155 0.000 0.769 29 L CB -1.245 40.860 42.059 0.076 0.000 0.908 29 L HN 0.267 nan 8.230 nan 0.000 0.438 30 K N -0.785 119.613 120.400 -0.002 0.000 2.487 30 K HA 0.127 4.415 4.320 -0.053 0.000 0.192 30 K C 1.236 177.795 176.600 -0.068 0.000 1.027 30 K CA 0.572 56.836 56.287 -0.039 0.000 1.054 30 K CB 0.252 32.719 32.500 -0.055 0.000 0.824 30 K HN 0.427 nan 8.250 nan 0.000 0.510 31 G N 0.992 109.733 108.800 -0.099 0.000 2.192 31 G HA2 -0.153 3.775 3.960 -0.053 0.000 0.193 31 G HA3 -0.153 3.775 3.960 -0.053 0.000 0.193 31 G C -0.074 174.695 174.900 -0.218 0.000 0.999 31 G CA -0.652 44.358 45.100 -0.150 0.000 0.659 31 G HN 0.094 nan 8.290 nan 0.000 0.503 32 I N 2.265 122.699 120.570 -0.228 0.000 2.308 32 I HA 0.473 4.611 4.170 -0.053 0.000 0.293 32 I C 0.172 176.041 176.117 -0.414 0.000 1.078 32 I CA -0.681 60.471 61.300 -0.246 0.000 1.292 32 I CB 0.644 38.545 38.000 -0.164 0.000 1.423 32 I HN -0.075 nan 8.210 nan 0.000 0.493 33 V N 6.598 126.258 119.914 -0.424 0.000 2.447 33 V HA 0.344 4.432 4.120 -0.053 0.000 0.292 33 V C -0.083 175.848 176.094 -0.271 0.000 1.021 33 V CA -0.751 61.229 62.300 -0.533 0.000 0.850 33 V CB 2.193 33.541 31.823 -0.791 0.000 1.005 33 V HN 0.512 nan 8.190 nan 0.000 0.426 34 E N 3.463 123.576 120.200 -0.144 0.000 2.151 34 E HA 0.401 4.719 4.350 -0.053 0.000 0.275 34 E C 0.765 177.382 176.600 0.027 0.000 0.936 34 E CA -0.582 55.793 56.400 -0.041 0.000 0.777 34 E CB 2.294 31.995 29.700 0.003 0.000 1.108 34 E HN 0.481 nan 8.360 nan 0.000 0.401 35 R N 1.786 122.301 120.500 0.025 0.000 2.113 35 R HA -0.277 4.031 4.340 -0.053 0.000 0.244 35 R C 1.659 177.977 176.300 0.029 0.000 1.142 35 R CA 2.138 58.271 56.100 0.056 0.000 0.953 35 R CB 0.160 30.501 30.300 0.068 0.000 0.860 35 R HN 0.404 nan 8.270 nan 0.000 0.438 36 E N 0.043 120.262 120.200 0.031 0.000 2.007 36 E HA -0.099 4.219 4.350 -0.053 0.000 0.194 36 E C -0.919 175.728 176.600 0.078 0.000 0.999 36 E CA 1.790 58.206 56.400 0.027 0.000 0.811 36 E CB -0.797 28.927 29.700 0.041 0.000 0.762 36 E HN 0.283 nan 8.360 nan 0.000 0.450 37 P HA -0.142 nan 4.420 nan 0.000 0.220 37 P C 1.426 178.889 177.300 0.271 0.000 1.148 37 P CA 1.040 64.274 63.100 0.223 0.000 0.803 37 P CB -0.190 31.697 31.700 0.312 0.000 0.782 38 F N 2.976 122.985 119.950 0.098 0.000 2.113 38 F HA -0.121 4.374 4.527 -0.054 0.000 0.297 38 F C 2.586 178.346 175.800 -0.067 0.000 1.103 38 F CA 1.456 59.501 58.000 0.075 0.000 1.248 38 F CB -0.632 38.341 39.000 -0.045 0.000 0.999 38 F HN -0.206 nan 8.300 nan 0.000 0.475 39 R N 0.131 120.430 120.500 -0.336 0.000 2.152 39 R HA -0.150 4.158 4.340 -0.053 0.000 0.232 39 R C 1.922 178.179 176.300 -0.072 0.000 1.117 39 R CA 1.698 57.540 56.100 -0.430 0.000 0.981 39 R CB -1.020 28.979 30.300 -0.501 0.000 0.870 39 R HN 0.406 nan 8.270 nan 0.000 0.451 40 Q N 0.551 120.365 119.800 0.024 0.000 2.172 40 Q HA -0.077 4.231 4.340 -0.053 0.000 0.200 40 Q C 2.077 178.098 176.000 0.034 0.000 0.964 40 Q CA 1.033 56.908 55.803 0.120 0.000 0.855 40 Q CB -0.011 28.803 28.738 0.126 0.000 0.918 40 Q HN 0.295 nan 8.270 nan 0.000 0.444 41 L N 0.548 121.740 121.223 -0.051 0.000 2.027 41 L HA -0.152 4.156 4.340 -0.053 0.000 0.206 41 L C 1.907 178.702 176.870 -0.125 0.000 1.074 41 L CA 1.607 56.391 54.840 -0.095 0.000 0.745 41 L CB -0.532 41.481 42.059 -0.078 0.000 0.898 41 L HN 0.176 nan 8.230 nan 0.000 0.433 42 L N -0.347 120.717 121.223 -0.265 0.000 2.042 42 L HA -0.215 4.093 4.340 -0.053 0.000 0.210 42 L C 2.690 179.532 176.870 -0.047 0.000 1.076 42 L CA 1.284 55.992 54.840 -0.219 0.000 0.749 42 L CB -1.115 40.735 42.059 -0.349 0.000 0.893 42 L HN 0.429 nan 8.230 nan 0.000 0.432 43 A N 0.160 122.996 122.820 0.026 0.000 1.933 43 A HA -0.202 4.086 4.320 -0.053 0.000 0.218 43 A C 2.051 179.748 177.584 0.188 0.000 1.175 43 A CA 1.772 53.869 52.037 0.099 0.000 0.628 43 A CB -0.495 18.592 19.000 0.146 0.000 0.814 43 A HN 0.429 nan 8.150 nan 0.000 0.444 44 N N 0.184 118.976 118.700 0.153 0.000 2.142 44 N HA -0.066 4.642 4.740 -0.053 0.000 0.186 44 N C 1.625 177.180 175.510 0.075 0.000 1.023 44 N CA 1.244 54.394 53.050 0.166 0.000 0.852 44 N CB -0.456 38.054 38.487 0.039 0.000 0.998 44 N HN 0.514 nan 8.380 nan 0.000 0.424 45 L N -0.275 120.956 121.223 0.014 0.000 2.141 45 L HA -0.160 4.148 4.340 -0.053 0.000 0.209 45 L C 2.286 179.208 176.870 0.086 0.000 1.094 45 L CA 0.827 55.671 54.840 0.007 0.000 0.763 45 L CB -0.493 41.608 42.059 0.070 0.000 0.908 45 L HN 0.158 nan 8.230 nan 0.000 0.437 46 Y N 0.135 120.409 120.300 -0.044 0.000 2.145 46 Y HA -0.321 4.197 4.550 -0.053 0.000 0.286 46 Y C 2.411 178.260 175.900 -0.085 0.000 1.145 46 Y CA 1.523 59.560 58.100 -0.105 0.000 1.148 46 Y CB -0.675 37.638 38.460 -0.246 0.000 0.981 46 Y HN 0.037 nan 8.280 nan 0.000 0.507 47 Y N -0.233 119.973 120.300 -0.157 0.000 2.224 47 Y HA -0.269 4.248 4.550 -0.054 0.000 0.289 47 Y C 2.648 178.386 175.900 -0.269 0.000 1.146 47 Y CA 1.468 59.430 58.100 -0.230 0.000 1.182 47 Y CB -0.415 38.014 38.460 -0.052 0.000 0.983 47 Y HN 0.256 nan 8.280 nan 0.000 0.524 48 L N -1.079 120.052 121.223 -0.154 0.000 1.976 48 L HA -0.280 4.028 4.340 -0.053 0.000 0.209 48 L C 1.998 178.648 176.870 -0.366 0.000 1.071 48 L CA 1.703 56.308 54.840 -0.392 0.000 0.746 48 L CB -0.499 41.120 42.059 -0.734 0.000 0.890 48 L HN 0.190 nan 8.230 nan 0.000 0.432 49 Y N 0.072 120.219 120.300 -0.255 0.000 2.274 49 Y HA -0.211 4.306 4.550 -0.054 0.000 0.290 49 Y C 2.887 178.694 175.900 -0.155 0.000 1.145 49 Y CA 1.460 59.453 58.100 -0.177 0.000 1.203 49 Y CB -0.607 37.766 38.460 -0.146 0.000 0.984 49 Y HN 0.241 nan 8.280 nan 0.000 0.533 50 S N -0.094 115.510 115.700 -0.159 0.000 2.353 50 S HA -0.284 4.154 4.470 -0.053 0.000 0.222 50 S C 2.370 176.922 174.600 -0.079 0.000 1.035 50 S CA 1.292 59.362 58.200 -0.216 0.000 1.025 50 S CB -0.740 62.145 63.200 -0.525 0.000 0.902 50 S HN 0.542 nan 8.310 nan 0.000 0.440 51 A N 1.148 123.920 122.820 -0.081 0.000 1.898 51 A HA -0.002 4.286 4.320 -0.053 0.000 0.216 51 A C 2.139 179.717 177.584 -0.010 0.000 1.181 51 A CA 1.355 53.372 52.037 -0.033 0.000 0.620 51 A CB -0.731 18.247 19.000 -0.036 0.000 0.819 51 A HN 0.406 nan 8.150 nan 0.000 0.442 52 L N 0.131 121.339 121.223 -0.025 0.000 1.994 52 L HA -0.162 4.146 4.340 -0.053 0.000 0.208 52 L C 2.139 179.080 176.870 0.119 0.000 1.071 52 L CA 2.633 57.491 54.840 0.031 0.000 0.745 52 L CB -0.779 41.279 42.059 -0.001 0.000 0.892 52 L HN 0.514 nan 8.230 nan 0.000 0.431 53 E N -0.526 119.772 120.200 0.164 0.000 2.110 53 E HA -0.186 4.132 4.350 -0.053 0.000 0.193 53 E C 2.170 178.813 176.600 0.072 0.000 0.988 53 E CA 1.159 57.678 56.400 0.198 0.000 0.804 53 E CB -0.316 29.537 29.700 0.254 0.000 0.745 53 E HN 0.672 nan 8.360 nan 0.000 0.458 54 A N 1.178 124.027 122.820 0.048 0.000 1.898 54 A HA -0.078 4.210 4.320 -0.053 0.000 0.216 54 A C 2.354 179.945 177.584 0.012 0.000 1.181 54 A CA 1.544 53.590 52.037 0.016 0.000 0.620 54 A CB -0.594 18.417 19.000 0.019 0.000 0.819 54 A HN 0.298 nan 8.150 nan 0.000 0.442 55 A N -0.207 122.646 122.820 0.054 0.000 1.902 55 A HA -0.022 4.266 4.320 -0.053 0.000 0.217 55 A C 2.160 179.833 177.584 0.147 0.000 1.181 55 A CA 1.467 53.587 52.037 0.138 0.000 0.623 55 A CB -0.576 18.485 19.000 0.102 0.000 0.818 55 A HN 0.468 nan 8.150 nan 0.000 0.443 56 L N -1.174 120.066 121.223 0.029 0.000 2.056 56 L HA -0.170 4.138 4.340 -0.053 0.000 0.207 56 L C 2.894 179.578 176.870 -0.309 0.000 1.078 56 L CA 1.405 56.194 54.840 -0.084 0.000 0.749 56 L CB -0.475 41.535 42.059 -0.083 0.000 0.901 56 L HN 0.336 nan 8.230 nan 0.000 0.433 57 R N -0.397 119.866 120.500 -0.395 0.000 2.066 57 R HA -0.204 4.104 4.340 -0.053 0.000 0.232 57 R C 2.322 178.499 176.300 -0.205 0.000 1.131 57 R CA 1.436 57.306 56.100 -0.382 0.000 0.955 57 R CB -0.318 29.841 30.300 -0.236 0.000 0.851 57 R HN 0.232 nan 8.270 nan 0.000 0.432 58 Q N 0.350 120.052 119.800 -0.163 0.000 2.135 58 Q HA -0.155 4.153 4.340 -0.053 0.000 0.204 58 Q C 0.781 176.546 176.000 -0.390 0.000 0.981 58 Q CA 1.624 57.275 55.803 -0.253 0.000 0.856 58 Q CB -0.019 28.552 28.738 -0.279 0.000 0.902 58 Q HN 0.461 nan 8.270 nan 0.000 0.425 59 H N -0.559 118.471 119.070 -0.067 0.000 2.568 59 H HA 0.263 4.787 4.556 -0.053 0.000 0.302 59 H C 0.529 175.832 175.328 -0.041 0.000 1.065 59 H CA -0.064 55.959 56.048 -0.040 0.000 1.140 59 H CB 0.324 30.074 29.762 -0.020 0.000 1.474 59 H HN 0.258 nan 8.280 nan 0.000 0.545 60 R N 1.007 121.491 120.500 -0.027 0.000 2.339 60 R HA -0.058 4.250 4.340 -0.053 0.000 0.199 60 R C 1.162 177.465 176.300 0.006 0.000 1.018 60 R CA 0.576 56.669 56.100 -0.012 0.000 1.036 60 R CB 0.169 30.443 30.300 -0.043 0.000 0.899 60 R HN 0.479 nan 8.270 nan 0.000 0.473 61 D N -0.472 119.929 120.400 0.003 0.000 2.363 61 D HA -0.112 4.496 4.640 -0.053 0.000 0.220 61 D C 0.174 176.492 176.300 0.030 0.000 0.994 61 D CA 0.276 54.280 54.000 0.008 0.000 0.890 61 D CB -0.119 40.678 40.800 -0.005 0.000 0.906 61 D HN -0.011 nan 8.370 nan 0.000 0.530 62 N N 1.613 120.344 118.700 0.051 0.000 2.426 62 N HA -0.040 4.668 4.740 -0.053 0.000 0.275 62 N C 0.878 176.414 175.510 0.044 0.000 1.019 62 N CA -0.129 52.955 53.050 0.056 0.000 0.941 62 N CB 2.131 40.666 38.487 0.081 0.000 1.123 62 N HN 0.115 nan 8.380 nan 0.000 0.486 63 E N 4.459 124.679 120.200 0.033 0.000 2.086 63 E HA -0.212 4.105 4.350 -0.053 0.000 0.200 63 E C 1.308 177.926 176.600 0.030 0.000 1.012 63 E CA 1.353 57.768 56.400 0.025 0.000 0.812 63 E CB 0.121 29.832 29.700 0.018 0.000 0.743 63 E HN 0.623 nan 8.360 nan 0.000 0.453 64 I N 1.292 121.883 120.570 0.036 0.000 2.179 64 I HA -0.264 3.874 4.170 -0.053 0.000 0.242 64 I C 2.536 178.691 176.117 0.063 0.000 1.088 64 I CA 0.972 62.297 61.300 0.042 0.000 1.357 64 I CB -1.144 36.881 38.000 0.042 0.000 1.051 64 I HN 0.288 nan 8.210 nan 0.000 0.409 65 I N 0.474 121.089 120.570 0.075 0.000 2.202 65 I HA -0.226 3.912 4.170 -0.053 0.000 0.242 65 I C 2.855 179.040 176.117 0.112 0.000 1.091 65 I CA 1.308 62.670 61.300 0.104 0.000 1.368 65 I CB -1.405 36.656 38.000 0.101 0.000 1.058 65 I HN 0.218 nan 8.210 nan 0.000 0.410 66 S N 0.827 116.573 115.700 0.075 0.000 2.374 66 S HA -0.188 4.250 4.470 -0.053 0.000 0.227 66 S C 2.183 176.807 174.600 0.039 0.000 1.037 66 S CA 1.705 59.946 58.200 0.069 0.000 1.024 66 S CB -0.143 63.078 63.200 0.035 0.000 0.861 66 S HN 0.488 nan 8.310 nan 0.000 0.456 67 A N 0.933 123.764 122.820 0.018 0.000 1.968 67 A HA 0.145 4.433 4.320 -0.053 0.000 0.217 67 A C 2.121 179.692 177.584 -0.022 0.000 1.169 67 A CA 1.015 53.033 52.037 -0.032 0.000 0.638 67 A CB -0.501 18.492 19.000 -0.010 0.000 0.812 67 A HN 0.582 nan 8.150 nan 0.000 0.446 68 I N -1.593 119.029 120.570 0.086 0.000 3.059 68 I HA 0.015 4.153 4.170 -0.053 0.000 0.270 68 I C 0.264 176.605 176.117 0.375 0.000 1.238 68 I CA 0.465 61.885 61.300 0.199 0.000 1.478 68 I CB -0.610 37.505 38.000 0.192 0.000 1.097 68 I HN 0.391 nan 8.210 nan 0.000 0.455 69 Y N 1.493 121.848 120.300 0.091 0.000 2.480 69 Y HA 0.166 4.684 4.550 -0.054 0.000 0.341 69 Y C -0.981 174.901 175.900 -0.030 0.000 1.031 69 Y CA -0.500 57.666 58.100 0.111 0.000 1.295 69 Y CB -0.091 38.405 38.460 0.060 0.000 1.162 69 Y HN -0.071 nan 8.280 nan 0.000 0.523 70 F N 9.192 128.982 119.950 -0.267 0.000 2.443 70 F HA 0.321 4.816 4.527 -0.053 0.000 0.369 70 F C -1.476 173.996 175.800 -0.547 0.000 1.090 70 F CA -2.067 55.771 58.000 -0.270 0.000 1.129 70 F CB 1.278 40.354 39.000 0.127 0.000 1.367 70 F HN 0.457 nan 8.300 nan 0.000 0.465 71 P HA -0.247 nan 4.420 nan 0.000 0.220 71 P C 1.028 178.225 177.300 -0.173 0.000 1.144 71 P CA 1.469 64.285 63.100 -0.472 0.000 0.800 71 P CB 0.094 31.582 31.700 -0.353 0.000 0.772 72 E N 0.305 120.440 120.200 -0.108 0.000 2.409 72 E HA -0.107 4.211 4.350 -0.053 0.000 0.198 72 E C 1.782 178.337 176.600 -0.075 0.000 1.024 72 E CA 0.597 56.954 56.400 -0.072 0.000 0.861 72 E CB -0.782 28.885 29.700 -0.055 0.000 0.788 72 E HN 0.303 nan 8.360 nan 0.000 0.521 73 L N 0.822 121.958 121.223 -0.144 0.000 2.477 73 L HA 0.102 4.409 4.340 -0.053 0.000 0.220 73 L C 0.592 177.430 176.870 -0.054 0.000 1.106 73 L CA -0.214 54.554 54.840 -0.121 0.000 0.851 73 L CB -0.517 41.203 42.059 -0.566 0.000 0.994 73 L HN 0.043 nan 8.230 nan 0.000 0.462 74 N N 1.427 120.095 118.700 -0.055 0.000 2.217 74 N HA -0.105 4.602 4.740 -0.053 0.000 0.268 74 N C 0.580 176.054 175.510 -0.061 0.000 1.290 74 N CA -0.051 53.034 53.050 0.058 0.000 0.831 74 N CB 0.533 39.063 38.487 0.072 0.000 1.057 74 N HN 0.166 nan 8.380 nan 0.000 0.481 75 R N 1.631 122.059 120.500 -0.121 0.000 2.365 75 R HA 0.045 4.353 4.340 -0.053 0.000 0.223 75 R C 1.416 177.556 176.300 -0.267 0.000 0.899 75 R CA 0.208 56.060 56.100 -0.414 0.000 1.059 75 R CB -0.314 29.351 30.300 -1.059 0.000 1.086 75 R HN 0.548 nan 8.270 nan 0.000 0.522 76 T N 1.890 116.396 114.554 -0.081 0.000 2.652 76 T HA -0.140 4.177 4.350 -0.053 0.000 0.267 76 T C 1.040 175.765 174.700 0.041 0.000 1.039 76 T CA 1.857 63.968 62.100 0.019 0.000 1.153 76 T CB -0.129 68.778 68.868 0.066 0.000 0.863 76 T HN 0.165 nan 8.240 nan 0.000 0.428 77 D N 0.809 121.213 120.400 0.007 0.000 2.144 77 D HA -0.052 4.555 4.640 -0.053 0.000 0.199 77 D C 2.279 178.526 176.300 -0.088 0.000 0.984 77 D CA 0.813 54.809 54.000 -0.006 0.000 0.834 77 D CB -0.143 40.653 40.800 -0.007 0.000 0.955 77 D HN 0.207 nan 8.370 nan 0.000 0.465 78 K N 0.495 120.804 120.400 -0.151 0.000 2.057 78 K HA -0.022 4.266 4.320 -0.053 0.000 0.207 78 K C 2.389 178.861 176.600 -0.213 0.000 1.049 78 K CA 0.298 56.461 56.287 -0.205 0.000 0.931 78 K CB -0.660 31.658 32.500 -0.303 0.000 0.714 78 K HN 0.249 nan 8.250 nan 0.000 0.440 79 L N 0.662 121.758 121.223 -0.210 0.000 2.083 79 L HA -0.160 4.147 4.340 -0.053 0.000 0.209 79 L C 2.480 179.121 176.870 -0.382 0.000 1.083 79 L CA 1.109 55.821 54.840 -0.214 0.000 0.752 79 L CB -0.507 41.497 42.059 -0.092 0.000 0.899 79 L HN 0.110 nan 8.230 nan 0.000 0.433 80 A N -0.182 122.404 122.820 -0.390 0.000 1.908 80 A HA -0.245 4.043 4.320 -0.053 0.000 0.218 80 A C 2.162 179.367 177.584 -0.631 0.000 1.181 80 A CA 1.802 53.395 52.037 -0.740 0.000 0.627 80 A CB -0.415 18.480 19.000 -0.174 0.000 0.818 80 A HN 0.463 nan 8.150 nan 0.000 0.445 81 E N -0.344 119.670 120.200 -0.309 0.000 2.051 81 E HA -0.186 4.132 4.350 -0.053 0.000 0.192 81 E C 1.591 178.072 176.600 -0.198 0.000 0.991 81 E CA 1.166 57.445 56.400 -0.201 0.000 0.799 81 E CB -0.203 29.415 29.700 -0.136 0.000 0.748 81 E HN 0.517 nan 8.360 nan 0.000 0.449 82 D N 0.759 121.051 120.400 -0.179 0.000 2.097 82 D HA -0.139 4.469 4.640 -0.053 0.000 0.195 82 D C 2.049 178.368 176.300 0.032 0.000 0.989 82 D CA 0.885 54.870 54.000 -0.026 0.000 0.827 82 D CB -0.210 40.632 40.800 0.071 0.000 0.966 82 D HN 0.129 nan 8.370 nan 0.000 0.456 83 L N 0.454 121.539 121.223 -0.230 0.000 2.191 83 L HA -0.126 4.182 4.340 -0.053 0.000 0.212 83 L C 2.356 179.101 176.870 -0.209 0.000 1.103 83 L CA 0.900 55.609 54.840 -0.219 0.000 0.769 83 L CB -0.447 41.180 42.059 -0.721 0.000 0.908 83 L HN 0.021 nan 8.230 nan 0.000 0.438 84 T N -1.449 112.872 114.554 -0.388 0.000 2.857 84 T HA -0.213 4.105 4.350 -0.053 0.000 0.266 84 T C 1.666 176.382 174.700 0.028 0.000 1.048 84 T CA 1.127 63.193 62.100 -0.056 0.000 1.139 84 T CB -0.243 68.618 68.868 -0.012 0.000 0.874 84 T HN 0.352 nan 8.240 nan 0.000 0.455 85 Y N 0.488 120.686 120.300 -0.170 0.000 2.163 85 Y HA -0.183 4.335 4.550 -0.053 0.000 0.288 85 Y C 1.917 177.652 175.900 -0.276 0.000 1.136 85 Y CA 1.323 59.262 58.100 -0.268 0.000 1.147 85 Y CB -0.206 37.977 38.460 -0.462 0.000 0.987 85 Y HN 0.206 nan 8.280 nan 0.000 0.509 86 Y N -2.366 117.895 120.300 -0.064 0.000 2.420 86 Y HA -0.079 4.439 4.550 -0.053 0.000 0.292 86 Y C 1.279 176.989 175.900 -0.318 0.000 1.119 86 Y CA 1.146 59.108 58.100 -0.231 0.000 1.229 86 Y CB -0.361 37.997 38.460 -0.170 0.000 1.026 86 Y HN 0.173 nan 8.280 nan 0.000 0.554 87 Y N -0.941 119.428 120.300 0.115 0.000 2.444 87 Y HA 0.454 4.972 4.550 -0.054 0.000 0.252 87 Y C 1.306 177.270 175.900 0.106 0.000 1.091 87 Y CA 0.156 58.331 58.100 0.124 0.000 1.276 87 Y CB 0.725 39.306 38.460 0.202 0.000 1.170 87 Y HN 0.011 nan 8.280 nan 0.000 0.517 88 G N 0.903 109.833 108.800 0.217 0.000 2.655 88 G HA2 -0.175 3.753 3.960 -0.053 0.000 0.680 88 G HA3 -0.175 3.753 3.960 -0.053 0.000 0.680 88 G C -2.048 173.010 174.900 0.264 0.000 1.302 88 G CA -0.475 44.721 45.100 0.160 0.000 0.872 88 G HN -0.046 nan 8.290 nan 0.000 0.540 89 P HA -0.071 nan 4.420 nan 0.000 0.225 89 P C 0.903 178.246 177.300 0.071 0.000 1.148 89 P CA 1.482 64.690 63.100 0.179 0.000 0.779 89 P CB 0.106 31.857 31.700 0.085 0.000 0.780 90 N N -0.239 118.477 118.700 0.027 0.000 2.251 90 N HA -0.001 4.707 4.740 -0.053 0.000 0.217 90 N C 1.509 176.902 175.510 -0.195 0.000 1.124 90 N CA -0.480 52.492 53.050 -0.130 0.000 0.843 90 N CB -0.556 37.889 38.487 -0.069 0.000 1.024 90 N HN 0.184 nan 8.380 nan 0.000 0.501 91 W N -0.048 121.217 121.300 -0.059 0.000 2.304 91 W HA -0.288 4.340 4.660 -0.053 0.000 0.315 91 W C 1.309 177.670 176.519 -0.263 0.000 1.233 91 W CA 0.864 58.123 57.345 -0.143 0.000 1.261 91 W CB -1.043 28.373 29.460 -0.074 0.000 1.150 91 W HN 0.285 nan 8.180 nan 0.000 0.494 92 Q N 0.494 119.450 119.800 -1.406 0.000 2.197 92 Q HA -0.228 4.080 4.340 -0.053 0.000 0.207 92 Q C 2.358 178.053 176.000 -0.509 0.000 0.984 92 Q CA 2.157 57.217 55.803 -1.239 0.000 0.869 92 Q CB -0.134 27.656 28.738 -1.581 0.000 0.906 92 Q HN 0.325 nan 8.270 nan 0.000 0.426 93 Q N -0.757 118.805 119.800 -0.396 0.000 2.408 93 Q HA 0.084 4.391 4.340 -0.053 0.000 0.205 93 Q C 1.694 177.608 176.000 -0.143 0.000 0.919 93 Q CA 0.372 56.049 55.803 -0.210 0.000 0.932 93 Q CB 0.596 29.227 28.738 -0.178 0.000 1.058 93 Q HN 0.514 nan 8.270 nan 0.000 0.517 94 I N 0.784 121.250 120.570 -0.173 0.000 2.628 94 I HA -0.008 4.130 4.170 -0.053 0.000 0.255 94 I C 1.376 177.378 176.117 -0.191 0.000 1.119 94 I CA 0.058 61.275 61.300 -0.139 0.000 1.448 94 I CB 0.102 38.038 38.000 -0.107 0.000 1.133 94 I HN 0.072 nan 8.210 nan 0.000 0.438 95 I N 0.262 120.657 120.570 -0.292 0.000 2.938 95 I HA 0.413 4.551 4.170 -0.053 0.000 0.285 95 I C -0.029 176.121 176.117 0.055 0.000 1.182 95 I CA -0.217 60.947 61.300 -0.227 0.000 1.388 95 I CB 0.202 38.073 38.000 -0.214 0.000 1.390 95 I HN 0.121 nan 8.210 nan 0.000 0.600 96 Q N 5.266 125.141 119.800 0.125 0.000 2.315 96 Q HA 0.611 4.919 4.340 -0.053 0.000 0.273 96 Q C -2.903 173.168 176.000 0.119 0.000 1.053 96 Q CA -1.724 54.149 55.803 0.117 0.000 0.817 96 Q CB 1.202 29.961 28.738 0.034 0.000 1.326 96 Q HN 0.710 nan 8.270 nan 0.000 0.423 97 P HA 0.245 nan 4.420 nan 0.000 0.280 97 P C 0.130 177.387 177.300 -0.071 0.000 1.244 97 P CA 0.198 63.221 63.100 -0.129 0.000 0.784 97 P CB 1.015 32.365 31.700 -0.582 0.000 0.913 98 T N 0.763 115.309 114.554 -0.014 0.000 2.748 98 T HA 0.139 4.457 4.350 -0.053 0.000 0.304 98 T C -1.694 172.983 174.700 -0.037 0.000 1.041 98 T CA -1.273 60.817 62.100 -0.017 0.000 1.033 98 T CB -0.540 68.326 68.868 -0.003 0.000 0.995 98 T HN 0.170 nan 8.240 nan 0.000 0.536 99 P HA -0.062 nan 4.420 nan 0.000 0.216 99 P C 1.425 178.715 177.300 -0.018 0.000 1.157 99 P CA 1.079 64.160 63.100 -0.030 0.000 0.880 99 P CB -0.248 31.436 31.700 -0.027 0.000 0.791 100 C N -1.482 117.814 119.300 -0.006 0.000 2.456 100 C HA 0.170 4.598 4.460 -0.053 0.000 0.279 100 C C 2.773 177.785 174.990 0.035 0.000 1.427 100 C CA 0.648 59.677 59.018 0.018 0.000 1.778 100 C CB -1.853 25.905 27.740 0.030 0.000 1.842 100 C HN 0.232 nan 8.230 nan 0.000 0.531 101 A N 1.093 123.919 122.820 0.012 0.000 1.929 101 A HA -0.129 4.159 4.320 -0.053 0.000 0.216 101 A C 2.159 179.739 177.584 -0.007 0.000 1.176 101 A CA 1.232 53.276 52.037 0.010 0.000 0.628 101 A CB -0.315 18.678 19.000 -0.012 0.000 0.816 101 A HN 0.668 nan 8.150 nan 0.000 0.444 102 K N -0.280 120.092 120.400 -0.047 0.000 2.097 102 K HA 0.027 4.315 4.320 -0.053 0.000 0.205 102 K C 1.711 178.304 176.600 -0.012 0.000 1.050 102 K CA 1.304 57.551 56.287 -0.067 0.000 0.938 102 K CB -0.312 32.138 32.500 -0.083 0.000 0.718 102 K HN 0.492 nan 8.250 nan 0.000 0.442 103 I N 0.136 120.712 120.570 0.011 0.000 2.226 103 I HA -0.300 3.838 4.170 -0.053 0.000 0.245 103 I C 2.333 178.470 176.117 0.033 0.000 1.100 103 I CA 1.171 62.484 61.300 0.021 0.000 1.374 103 I CB -0.245 37.769 38.000 0.023 0.000 1.057 103 I HN 0.123 nan 8.210 nan 0.000 0.413 104 Y N 1.322 121.572 120.300 -0.084 0.000 2.145 104 Y HA -0.226 4.292 4.550 -0.054 0.000 0.286 104 Y C 2.486 178.307 175.900 -0.131 0.000 1.145 104 Y CA 1.380 59.405 58.100 -0.125 0.000 1.148 104 Y CB -0.604 37.773 38.460 -0.138 0.000 0.981 104 Y HN -0.121 nan 8.280 nan 0.000 0.507 105 V N 0.311 120.315 119.914 0.151 0.000 2.332 105 V HA -0.313 3.775 4.120 -0.053 0.000 0.248 105 V C 2.087 178.194 176.094 0.021 0.000 1.055 105 V CA 2.263 64.593 62.300 0.049 0.000 1.038 105 V CB -0.613 31.204 31.823 -0.010 0.000 0.651 105 V HN 0.354 nan 8.190 nan 0.000 0.450 106 D N -0.474 119.934 120.400 0.013 0.000 2.178 106 D HA -0.149 4.459 4.640 -0.053 0.000 0.202 106 D C 2.319 178.618 176.300 -0.002 0.000 0.974 106 D CA 1.010 55.011 54.000 0.002 0.000 0.841 106 D CB -0.193 40.608 40.800 0.003 0.000 0.953 106 D HN 0.244 nan 8.370 nan 0.000 0.478 107 R N 0.961 121.455 120.500 -0.009 0.000 2.081 107 R HA -0.027 4.281 4.340 -0.053 0.000 0.235 107 R C 2.317 178.572 176.300 -0.075 0.000 1.131 107 R CA 0.916 57.005 56.100 -0.019 0.000 0.960 107 R CB -0.811 29.456 30.300 -0.055 0.000 0.856 107 R HN 0.166 nan 8.270 nan 0.000 0.436 108 L N 0.264 121.416 121.223 -0.118 0.000 2.017 108 L HA -0.180 4.128 4.340 -0.053 0.000 0.208 108 L C 2.341 179.165 176.870 -0.077 0.000 1.073 108 L CA 1.894 56.639 54.840 -0.159 0.000 0.745 108 L CB -0.433 41.555 42.059 -0.120 0.000 0.894 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 K N -0.868 119.510 120.400 -0.036 0.000 2.211 109 K HA -0.097 4.191 4.320 -0.053 0.000 0.203 109 K C 2.049 178.642 176.600 -0.013 0.000 1.050 109 K CA 1.470 57.750 56.287 -0.011 0.000 0.945 109 K CB -0.160 32.342 32.500 0.003 0.000 0.732 109 K HN 0.285 nan 8.250 nan 0.000 0.451 110 T N 2.003 116.547 114.554 -0.016 0.000 2.732 110 T HA -0.085 4.233 4.350 -0.053 0.000 0.261 110 T C 1.943 176.630 174.700 -0.022 0.000 1.040 110 T CA 1.453 63.548 62.100 -0.009 0.000 1.145 110 T CB -0.202 68.668 68.868 0.003 0.000 0.866 110 T HN 0.349 nan 8.240 nan 0.000 0.427 111 I N 0.500 121.053 120.570 -0.029 0.000 2.394 111 I HA 0.064 4.202 4.170 -0.053 0.000 0.251 111 I C 2.725 178.783 176.117 -0.098 0.000 1.136 111 I CA 1.155 62.435 61.300 -0.034 0.000 1.425 111 I CB -0.751 37.252 38.000 0.004 0.000 1.079 111 I HN 0.110 nan 8.210 nan 0.000 0.425 112 A N 1.559 124.300 122.820 -0.133 0.000 1.948 112 A HA -0.093 4.195 4.320 -0.053 0.000 0.220 112 A C 2.464 179.776 177.584 -0.454 0.000 1.177 112 A CA 2.323 54.175 52.037 -0.308 0.000 0.636 112 A CB -0.843 18.068 19.000 -0.148 0.000 0.815 112 A HN 0.645 nan 8.150 nan 0.000 0.449 113 A N -0.951 121.779 122.820 -0.151 0.000 2.115 113 A HA 0.225 4.513 4.320 -0.053 0.000 0.211 113 A C 2.256 179.821 177.584 -0.033 0.000 1.169 113 A CA 1.496 53.509 52.037 -0.039 0.000 0.787 113 A CB -0.289 18.734 19.000 0.039 0.000 0.858 113 A HN 0.862 nan 8.150 nan 0.000 0.474 114 S N -0.553 115.120 115.700 -0.045 0.000 2.502 114 S HA 0.149 4.587 4.470 -0.053 0.000 0.228 114 S C 0.352 174.936 174.600 -0.026 0.000 1.061 114 S CA 0.336 58.523 58.200 -0.023 0.000 0.935 114 S CB -0.044 63.149 63.200 -0.012 0.000 0.809 114 S HN 0.458 nan 8.310 nan 0.000 0.510 115 E N 1.853 122.029 120.200 -0.040 0.000 3.284 115 E HA 0.230 4.548 4.350 -0.053 0.000 0.277 115 E C -2.474 174.101 176.600 -0.041 0.000 1.218 115 E CA -1.662 54.723 56.400 -0.025 0.000 0.925 115 E CB 1.643 31.343 29.700 -0.001 0.000 1.409 115 E HN 0.240 nan 8.360 nan 0.000 0.388 116 P HA -0.295 nan 4.420 nan 0.000 0.217 116 P C 1.265 178.554 177.300 -0.017 0.000 1.148 116 P CA 1.430 64.455 63.100 -0.124 0.000 0.828 116 P CB 0.300 31.879 31.700 -0.202 0.000 0.783 117 E N 0.949 121.155 120.200 0.010 0.000 2.219 117 E HA -0.176 4.142 4.350 -0.053 0.000 0.198 117 E C 2.025 178.667 176.600 0.070 0.000 0.998 117 E CA 1.020 57.445 56.400 0.042 0.000 0.818 117 E CB -1.375 28.345 29.700 0.033 0.000 0.741 117 E HN 0.334 nan 8.360 nan 0.000 0.477 118 L N 0.553 121.819 121.223 0.071 0.000 2.456 118 L HA -0.037 4.271 4.340 -0.053 0.000 0.224 118 L C 2.544 179.539 176.870 0.208 0.000 1.148 118 L CA 0.291 55.202 54.840 0.120 0.000 0.825 118 L CB -0.406 41.722 42.059 0.115 0.000 0.937 118 L HN 0.094 nan 8.230 nan 0.000 0.450 119 L N -0.363 120.962 121.223 0.171 0.000 2.201 119 L HA -0.207 4.101 4.340 -0.053 0.000 0.212 119 L C 2.427 179.465 176.870 0.280 0.000 1.105 119 L CA 1.099 56.074 54.840 0.224 0.000 0.775 119 L CB -0.351 41.791 42.059 0.138 0.000 0.913 119 L HN 0.246 nan 8.230 nan 0.000 0.440 120 I N 0.190 120.894 120.570 0.224 0.000 2.194 120 I HA -0.351 3.787 4.170 -0.053 0.000 0.246 120 I C 2.822 179.097 176.117 0.264 0.000 1.093 120 I CA 1.329 62.774 61.300 0.242 0.000 1.355 120 I CB -0.507 37.589 38.000 0.160 0.000 1.046 120 I HN 0.238 nan 8.210 nan 0.000 0.413 121 A N 0.042 122.971 122.820 0.182 0.000 1.940 121 A HA -0.247 4.041 4.320 -0.053 0.000 0.219 121 A C 2.182 179.806 177.584 0.066 0.000 1.176 121 A CA 1.682 53.780 52.037 0.102 0.000 0.631 121 A CB -0.906 18.081 19.000 -0.022 0.000 0.814 121 A HN 0.478 nan 8.150 nan 0.000 0.446 122 H N -1.520 117.649 119.070 0.165 0.000 2.436 122 H HA -0.066 4.460 4.556 -0.051 0.000 0.294 122 H C 2.357 177.733 175.328 0.080 0.000 1.048 122 H CA 1.358 57.465 56.048 0.099 0.000 1.353 122 H CB -0.276 29.537 29.762 0.086 0.000 1.414 122 H HN 0.557 nan 8.280 nan 0.000 0.536 123 C N 0.822 120.326 119.300 0.340 0.000 2.429 123 C HA -0.167 4.261 4.460 -0.053 0.000 0.277 123 C C 2.677 177.915 174.990 0.413 0.000 1.262 123 C CA 0.774 60.076 59.018 0.473 0.000 1.733 123 C CB -1.222 26.928 27.740 0.683 0.000 2.010 123 C HN 0.569 nan 8.230 nan 0.000 0.483 124 Y N 2.316 122.792 120.300 0.293 0.000 2.070 124 Y HA -0.235 4.283 4.550 -0.053 0.000 0.280 124 Y C 2.581 178.536 175.900 0.091 0.000 1.148 124 Y CA 2.429 60.672 58.100 0.238 0.000 1.125 124 Y CB -0.968 37.620 38.460 0.214 0.000 0.975 124 Y HN 0.266 nan 8.280 nan 0.000 0.492 125 T N 1.497 116.002 114.554 -0.081 0.000 2.684 125 T HA -0.172 4.146 4.350 -0.053 0.000 0.267 125 T C 1.902 176.372 174.700 -0.383 0.000 1.036 125 T CA 1.675 63.556 62.100 -0.367 0.000 1.148 125 T CB -0.156 68.473 68.868 -0.399 0.000 0.863 125 T HN 0.214 nan 8.240 nan 0.000 0.436 126 R N 0.128 120.457 120.500 -0.284 0.000 2.051 126 R HA 0.097 4.405 4.340 -0.053 0.000 0.225 126 R C 2.358 178.579 176.300 -0.133 0.000 1.155 126 R CA 1.227 57.166 56.100 -0.269 0.000 0.945 126 R CB -1.258 28.758 30.300 -0.473 0.000 0.840 126 R HN 0.437 nan 8.270 nan 0.000 0.432 127 Y N 1.632 121.965 120.300 0.055 0.000 2.128 127 Y HA -0.127 4.390 4.550 -0.054 0.000 0.284 127 Y C 2.460 178.249 175.900 -0.184 0.000 1.154 127 Y CA 0.925 59.018 58.100 -0.012 0.000 1.149 127 Y CB -0.847 37.584 38.460 -0.047 0.000 0.976 127 Y HN -0.038 nan 8.280 nan 0.000 0.505 128 L N -1.127 120.010 121.223 -0.144 0.000 2.201 128 L HA -0.128 4.180 4.340 -0.053 0.000 0.212 128 L C 2.514 179.301 176.870 -0.139 0.000 1.105 128 L CA 1.312 56.013 54.840 -0.233 0.000 0.775 128 L CB -1.172 40.669 42.059 -0.364 0.000 0.913 128 L HN 0.368 nan 8.230 nan 0.000 0.440 129 G N -0.384 108.353 108.800 -0.106 0.000 2.403 129 G HA2 -0.216 3.712 3.960 -0.053 0.000 0.216 129 G HA3 -0.216 3.712 3.960 -0.053 0.000 0.216 129 G C 1.099 176.054 174.900 0.093 0.000 1.154 129 G CA 0.441 45.544 45.100 0.005 0.000 0.784 129 G HN 0.285 nan 8.290 nan 0.000 0.538 130 D N 0.616 121.100 120.400 0.140 0.000 2.178 130 D HA -0.052 4.556 4.640 -0.053 0.000 0.201 130 D C 2.338 178.796 176.300 0.263 0.000 0.980 130 D CA 0.538 54.726 54.000 0.313 0.000 0.842 130 D CB -0.115 40.932 40.800 0.412 0.000 0.948 130 D HN 0.307 nan 8.370 nan 0.000 0.472 131 L N -0.163 121.052 121.223 -0.013 0.000 2.591 131 L HA 0.065 4.373 4.340 -0.053 0.000 0.228 131 L C 1.446 178.285 176.870 -0.052 0.000 1.133 131 L CA 0.106 54.841 54.840 -0.174 0.000 0.880 131 L CB 0.192 42.029 42.059 -0.369 0.000 1.033 131 L HN -0.101 nan 8.230 nan 0.000 0.450 132 S N -0.791 114.917 115.700 0.014 0.000 3.290 132 S HA 0.218 4.656 4.470 -0.053 0.000 0.176 132 S C 1.704 176.336 174.600 0.053 0.000 0.815 132 S CA 0.245 58.460 58.200 0.025 0.000 1.075 132 S CB -0.622 62.588 63.200 0.017 0.000 0.879 132 S HN 0.238 nan 8.310 nan 0.000 0.795 133 G N 1.163 110.007 108.800 0.074 0.000 2.475 133 G HA2 -0.093 3.835 3.960 -0.053 0.000 0.220 133 G HA3 -0.093 3.835 3.960 -0.053 0.000 0.220 133 G C 1.360 176.259 174.900 -0.001 0.000 1.125 133 G CA 1.163 46.297 45.100 0.056 0.000 0.755 133 G HN 0.613 nan 8.290 nan 0.000 0.565 134 G N -0.047 108.784 108.800 0.050 0.000 2.475 134 G HA2 -0.211 3.716 3.960 -0.053 0.000 0.220 134 G HA3 -0.211 3.716 3.960 -0.053 0.000 0.220 134 G C 1.798 176.562 174.900 -0.227 0.000 1.125 134 G CA 1.064 46.159 45.100 -0.007 0.000 0.755 134 G HN 0.397 nan 8.290 nan 0.000 0.565 135 Q N 0.602 120.395 119.800 -0.012 0.000 2.167 135 Q HA 0.011 4.319 4.340 -0.053 0.000 0.202 135 Q C 2.827 178.785 176.000 -0.070 0.000 0.970 135 Q CA 1.141 56.940 55.803 -0.008 0.000 0.855 135 Q CB -0.296 28.473 28.738 0.051 0.000 0.911 135 Q HN 0.466 nan 8.270 nan 0.000 0.438 136 S N 0.704 116.363 115.700 -0.068 0.000 2.395 136 S HA 0.054 4.492 4.470 -0.053 0.000 0.225 136 S C 2.070 176.622 174.600 -0.081 0.000 1.027 136 S CA 0.342 58.510 58.200 -0.053 0.000 0.965 136 S CB -0.018 63.169 63.200 -0.021 0.000 0.812 136 S HN 0.261 nan 8.310 nan 0.000 0.482 137 L N 1.619 122.742 121.223 -0.166 0.000 2.083 137 L HA -0.097 4.211 4.340 -0.053 0.000 0.209 137 L C 2.509 179.283 176.870 -0.160 0.000 1.083 137 L CA 1.176 55.924 54.840 -0.153 0.000 0.752 137 L CB -0.482 41.339 42.059 -0.397 0.000 0.899 137 L HN 0.275 nan 8.230 nan 0.000 0.433 138 K N 0.881 121.053 120.400 -0.380 0.000 2.032 138 K HA -0.221 4.067 4.320 -0.053 0.000 0.209 138 K C 1.757 178.308 176.600 -0.081 0.000 1.048 138 K CA 2.016 58.158 56.287 -0.241 0.000 0.927 138 K CB -0.123 32.279 32.500 -0.164 0.000 0.712 138 K HN 0.416 nan 8.250 nan 0.000 0.441 139 N N 0.365 119.025 118.700 -0.067 0.000 2.084 139 N HA -0.149 4.559 4.740 -0.053 0.000 0.190 139 N C 1.823 177.305 175.510 -0.047 0.000 1.030 139 N CA 1.248 54.273 53.050 -0.043 0.000 0.849 139 N CB -0.055 38.413 38.487 -0.033 0.000 1.012 139 N HN 0.126 nan 8.380 nan 0.000 0.423 140 I N 1.639 122.192 120.570 -0.030 0.000 2.163 140 I HA -0.244 3.894 4.170 -0.053 0.000 0.243 140 I C 2.237 178.264 176.117 -0.149 0.000 1.085 140 I CA 1.287 62.554 61.300 -0.054 0.000 1.347 140 I CB -1.144 36.881 38.000 0.042 0.000 1.044 140 I HN 0.192 nan 8.210 nan 0.000 0.408 141 I N 0.658 121.142 120.570 -0.144 0.000 2.091 141 I HA -0.345 3.793 4.170 -0.053 0.000 0.239 141 I C 2.855 178.862 176.117 -0.182 0.000 1.061 141 I CA 1.554 62.688 61.300 -0.277 0.000 1.317 141 I CB -0.470 37.409 38.000 -0.203 0.000 1.031 141 I HN 0.218 nan 8.210 nan 0.000 0.401 142 R N 0.040 120.485 120.500 -0.091 0.000 2.091 142 R HA -0.178 4.130 4.340 -0.053 0.000 0.238 142 R C 2.532 178.791 176.300 -0.068 0.000 1.136 142 R CA 1.810 57.874 56.100 -0.059 0.000 0.959 142 R CB -0.590 29.686 30.300 -0.040 0.000 0.856 142 R HN 0.358 nan 8.270 nan 0.000 0.437 143 S N 0.418 116.070 115.700 -0.080 0.000 2.357 143 S HA -0.069 4.369 4.470 -0.053 0.000 0.221 143 S C 2.115 176.660 174.600 -0.092 0.000 1.031 143 S CA 1.035 59.190 58.200 -0.075 0.000 0.982 143 S CB -0.086 63.072 63.200 -0.070 0.000 0.853 143 S HN 0.412 nan 8.310 nan 0.000 0.458 144 A N 1.403 124.140 122.820 -0.140 0.000 1.877 144 A HA 0.141 4.429 4.320 -0.053 0.000 0.216 144 A C 2.085 179.590 177.584 -0.133 0.000 1.186 144 A CA 1.300 53.239 52.037 -0.163 0.000 0.620 144 A CB -0.726 18.115 19.000 -0.265 0.000 0.822 144 A HN 0.582 nan 8.150 nan 0.000 0.443 145 L N -0.989 120.155 121.223 -0.132 0.000 2.591 145 L HA 0.005 4.313 4.340 -0.053 0.000 0.228 145 L C 0.182 177.049 176.870 -0.005 0.000 1.133 145 L CA 0.001 54.807 54.840 -0.056 0.000 0.880 145 L CB -0.215 41.833 42.059 -0.020 0.000 1.033 145 L HN 0.400 nan 8.230 nan 0.000 0.450 146 Q N 0.659 120.442 119.800 -0.028 0.000 2.451 146 Q HA -0.183 4.125 4.340 -0.053 0.000 0.305 146 Q C -0.268 175.739 176.000 0.011 0.000 1.345 146 Q CA 0.809 56.605 55.803 -0.012 0.000 0.854 146 Q CB -2.046 26.689 28.738 -0.006 0.000 1.162 146 Q HN 0.476 nan 8.270 nan 0.000 0.440 147 L N 1.830 123.056 121.223 0.005 0.000 2.416 147 L HA 0.232 4.540 4.340 -0.053 0.000 0.272 147 L C -1.026 175.820 176.870 -0.040 0.000 1.161 147 L CA -1.293 53.544 54.840 -0.006 0.000 0.845 147 L CB -0.051 41.976 42.059 -0.054 0.000 1.119 147 L HN 0.016 nan 8.230 nan 0.000 0.464 148 P HA 0.078 nan 4.420 nan 0.000 0.277 148 P C -0.627 176.623 177.300 -0.084 0.000 1.240 148 P CA -0.609 62.465 63.100 -0.043 0.000 0.798 148 P CB 0.788 32.480 31.700 -0.012 0.000 0.979 149 E N 1.053 121.218 120.200 -0.060 0.000 2.708 149 E HA 0.142 4.460 4.350 -0.053 0.000 0.260 149 E C 1.377 177.925 176.600 -0.087 0.000 0.937 149 E CA 1.885 58.248 56.400 -0.063 0.000 0.953 149 E CB -0.839 28.837 29.700 -0.041 0.000 0.915 149 E HN 0.786 nan 8.360 nan 0.000 0.487 150 G N 3.265 112.010 108.800 -0.092 0.000 2.168 150 G HA2 -0.238 3.690 3.960 -0.053 0.000 0.263 150 G HA3 -0.238 3.690 3.960 -0.053 0.000 0.263 150 G C -0.286 174.511 174.900 -0.171 0.000 0.977 150 G CA 0.496 45.532 45.100 -0.106 0.000 0.659 150 G HN 0.491 nan 8.290 nan 0.000 0.533 151 E N -1.351 118.687 120.200 -0.269 0.000 2.340 151 E HA 0.582 4.900 4.350 -0.053 0.000 0.273 151 E C 0.811 177.025 176.600 -0.644 0.000 0.891 151 E CA 0.061 56.156 56.400 -0.509 0.000 0.757 151 E CB 1.071 30.347 29.700 -0.708 0.000 1.231 151 E HN 1.268 nan 8.360 nan 0.000 0.439 152 G N 1.416 109.802 108.800 -0.691 0.000 2.234 152 G HA2 -0.293 3.635 3.960 -0.053 0.000 0.235 152 G HA3 -0.293 3.635 3.960 -0.053 0.000 0.235 152 G C 0.508 175.501 174.900 0.154 0.000 0.997 152 G CA 0.569 45.455 45.100 -0.356 0.000 0.623 152 G HN 0.675 nan 8.290 nan 0.000 0.514 153 T N -2.741 111.851 114.554 0.063 0.000 3.571 153 T HA 0.717 5.035 4.350 -0.053 0.000 0.292 153 T C 1.584 176.336 174.700 0.086 0.000 0.994 153 T CA 1.002 63.223 62.100 0.202 0.000 0.996 153 T CB 0.739 69.740 68.868 0.222 0.000 1.185 153 T HN 1.349 nan 8.240 nan 0.000 0.482 154 A N 1.736 124.543 122.820 -0.022 0.000 1.972 154 A HA -0.001 4.287 4.320 -0.053 0.000 0.219 154 A C 2.190 179.648 177.584 -0.210 0.000 1.169 154 A CA 1.763 53.731 52.037 -0.115 0.000 0.635 154 A CB -0.631 18.285 19.000 -0.140 0.000 0.810 154 A HN 0.583 nan 8.150 nan 0.000 0.446 155 M N -1.026 118.440 119.600 -0.223 0.000 2.143 155 M HA -0.202 4.245 4.480 -0.053 0.000 0.258 155 M C 1.075 176.953 176.300 -0.704 0.000 1.071 155 M CA 1.724 56.734 55.300 -0.484 0.000 1.088 155 M CB -0.773 31.525 32.600 -0.504 0.000 1.360 155 M HN 0.414 nan 8.290 nan 0.000 0.404 156 Y N 0.633 120.848 120.300 -0.140 0.000 2.468 156 Y HA 0.260 4.778 4.550 -0.054 0.000 0.268 156 Y C 0.083 175.910 175.900 -0.122 0.000 1.177 156 Y CA -0.369 57.679 58.100 -0.086 0.000 1.265 156 Y CB -0.556 37.935 38.460 0.051 0.000 1.103 156 Y HN 0.380 nan 8.280 nan 0.000 0.522 157 E N -0.059 120.019 120.200 -0.203 0.000 2.133 157 E HA 0.367 4.685 4.350 -0.053 0.000 0.274 157 E C -1.503 174.871 176.600 -0.376 0.000 0.930 157 E CA -0.666 55.649 56.400 -0.142 0.000 0.770 157 E CB 0.746 30.393 29.700 -0.089 0.000 1.104 157 E HN 0.050 nan 8.360 nan 0.000 0.403 158 F N 3.038 122.944 119.950 -0.073 0.000 2.308 158 F HA 0.186 4.682 4.527 -0.052 0.000 0.370 158 F C 0.872 176.613 175.800 -0.099 0.000 1.100 158 F CA -0.799 57.130 58.000 -0.118 0.000 1.108 158 F CB 1.194 40.093 39.000 -0.168 0.000 1.293 158 F HN 0.484 nan 8.300 nan 0.000 0.478 159 D N 0.564 120.965 120.400 0.002 0.000 2.172 159 D HA -0.213 4.395 4.640 -0.053 0.000 0.196 159 D C 2.165 178.473 176.300 0.012 0.000 0.999 159 D CA 2.052 56.050 54.000 -0.004 0.000 0.856 159 D CB -0.114 40.669 40.800 -0.029 0.000 0.934 159 D HN 0.491 nan 8.370 nan 0.000 0.453 160 S N -0.593 115.115 115.700 0.013 0.000 2.527 160 S HA 0.038 4.476 4.470 -0.053 0.000 0.222 160 S C 1.123 175.718 174.600 -0.009 0.000 0.985 160 S CA -0.072 58.127 58.200 -0.002 0.000 0.921 160 S CB -0.031 63.156 63.200 -0.020 0.000 0.772 160 S HN 0.177 nan 8.310 nan 0.000 0.529 161 L N 1.989 123.213 121.223 0.001 0.000 2.637 161 L HA 0.398 4.706 4.340 -0.053 0.000 0.241 161 L C -1.922 174.965 176.870 0.028 0.000 1.398 161 L CA -1.575 53.253 54.840 -0.020 0.000 0.895 161 L CB 1.313 43.289 42.059 -0.138 0.000 1.183 161 L HN 0.027 nan 8.230 nan 0.000 0.497 162 P HA -0.091 nan 4.420 nan 0.000 0.220 162 P C 0.693 178.012 177.300 0.032 0.000 1.148 162 P CA 1.095 64.216 63.100 0.036 0.000 0.803 162 P CB 0.024 31.737 31.700 0.023 0.000 0.782 163 T N -4.942 109.626 114.554 0.022 0.000 2.945 163 T HA 0.430 4.748 4.350 -0.053 0.000 0.286 163 T C -2.199 172.510 174.700 0.016 0.000 1.025 163 T CA -2.271 59.841 62.100 0.020 0.000 1.039 163 T CB 1.940 70.818 68.868 0.017 0.000 1.068 163 T HN -0.279 nan 8.240 nan 0.000 0.497 164 P HA 0.032 nan 4.420 nan 0.000 0.218 164 P C 1.773 179.080 177.300 0.010 0.000 1.148 164 P CA 1.184 64.293 63.100 0.016 0.000 0.822 164 P CB -0.316 31.400 31.700 0.027 0.000 0.784 165 G N -0.060 108.748 108.800 0.013 0.000 2.421 165 G HA2 -0.244 3.684 3.960 -0.053 0.000 0.216 165 G HA3 -0.244 3.684 3.960 -0.053 0.000 0.216 165 G C 1.228 176.137 174.900 0.015 0.000 1.171 165 G CA 0.918 46.026 45.100 0.012 0.000 0.775 165 G HN 0.171 nan 8.290 nan 0.000 0.543 166 D N 0.583 120.992 120.400 0.016 0.000 2.097 166 D HA -0.067 4.541 4.640 -0.053 0.000 0.195 166 D C 2.696 179.011 176.300 0.023 0.000 0.989 166 D CA 0.707 54.721 54.000 0.023 0.000 0.827 166 D CB -0.266 40.542 40.800 0.013 0.000 0.966 166 D HN 0.263 nan 8.370 nan 0.000 0.456 167 R N 0.322 120.812 120.500 -0.017 0.000 2.096 167 R HA -0.054 4.254 4.340 -0.053 0.000 0.235 167 R C 2.396 178.694 176.300 -0.003 0.000 1.127 167 R CA 0.896 56.962 56.100 -0.057 0.000 0.968 167 R CB -0.147 30.093 30.300 -0.100 0.000 0.861 167 R HN 0.121 nan 8.270 nan 0.000 0.440 168 R N 1.265 121.764 120.500 -0.001 0.000 2.073 168 R HA -0.164 4.144 4.340 -0.053 0.000 0.234 168 R C 2.125 178.428 176.300 0.006 0.000 1.134 168 R CA 1.705 57.803 56.100 -0.004 0.000 0.952 168 R CB -0.010 30.285 30.300 -0.009 0.000 0.850 168 R HN 0.277 nan 8.270 nan 0.000 0.433 169 Q N -0.714 119.098 119.800 0.021 0.000 2.119 169 Q HA -0.183 4.124 4.340 -0.053 0.000 0.201 169 Q C 1.904 177.912 176.000 0.013 0.000 0.972 169 Q CA 1.620 57.433 55.803 0.017 0.000 0.847 169 Q CB -0.175 28.580 28.738 0.028 0.000 0.903 169 Q HN 0.341 nan 8.270 nan 0.000 0.433 170 F N 1.812 121.711 119.950 -0.085 0.000 2.102 170 F HA -0.175 4.320 4.527 -0.053 0.000 0.298 170 F C 1.884 177.611 175.800 -0.121 0.000 1.105 170 F CA 1.425 59.352 58.000 -0.122 0.000 1.239 170 F CB 0.095 38.979 39.000 -0.194 0.000 0.991 170 F HN -0.162 nan 8.300 nan 0.000 0.474 171 K N 0.180 120.573 120.400 -0.013 0.000 2.152 171 K HA -0.200 4.088 4.320 -0.053 0.000 0.206 171 K C 1.927 178.477 176.600 -0.083 0.000 1.048 171 K CA 1.826 58.077 56.287 -0.061 0.000 0.933 171 K CB -0.280 32.208 32.500 -0.019 0.000 0.721 171 K HN 0.466 nan 8.250 nan 0.000 0.447 172 E N 0.901 121.050 120.200 -0.086 0.000 2.051 172 E HA -0.197 4.121 4.350 -0.053 0.000 0.192 172 E C 2.175 178.710 176.600 -0.108 0.000 0.991 172 E CA 1.492 57.851 56.400 -0.069 0.000 0.799 172 E CB -0.321 29.349 29.700 -0.050 0.000 0.748 172 E HN 0.460 nan 8.360 nan 0.000 0.449 173 I N -1.474 118.980 120.570 -0.193 0.000 2.394 173 I HA -0.230 3.908 4.170 -0.053 0.000 0.251 173 I C 2.394 178.350 176.117 -0.269 0.000 1.136 173 I CA 1.214 62.385 61.300 -0.214 0.000 1.425 173 I CB -0.386 37.466 38.000 -0.246 0.000 1.079 173 I HN 0.002 nan 8.210 nan 0.000 0.425 174 Y N 2.192 122.140 120.300 -0.587 0.000 2.181 174 Y HA -0.154 4.362 4.550 -0.055 0.000 0.288 174 Y C 2.799 178.589 175.900 -0.183 0.000 1.146 174 Y CA 1.713 59.500 58.100 -0.521 0.000 1.164 174 Y CB -0.124 37.975 38.460 -0.601 0.000 0.982 174 Y HN 0.035 nan 8.280 nan 0.000 0.515 175 R N -0.094 120.414 120.500 0.013 0.000 2.081 175 R HA -0.160 4.148 4.340 -0.053 0.000 0.235 175 R C 1.729 178.005 176.300 -0.040 0.000 1.131 175 R CA 1.492 57.605 56.100 0.022 0.000 0.960 175 R CB -0.414 29.909 30.300 0.038 0.000 0.856 175 R HN 0.418 nan 8.270 nan 0.000 0.436 176 D N 0.375 120.740 120.400 -0.058 0.000 2.144 176 D HA -0.112 4.496 4.640 -0.053 0.000 0.199 176 D C 2.011 178.277 176.300 -0.057 0.000 0.984 176 D CA 1.058 55.029 54.000 -0.048 0.000 0.834 176 D CB -0.068 40.706 40.800 -0.044 0.000 0.955 176 D HN 0.020 nan 8.370 nan 0.000 0.465 177 V N 1.323 121.182 119.914 -0.091 0.000 2.343 177 V HA -0.215 3.873 4.120 -0.053 0.000 0.247 177 V C 2.712 178.749 176.094 -0.094 0.000 1.051 177 V CA 1.060 63.312 62.300 -0.079 0.000 1.036 177 V CB -0.511 31.270 31.823 -0.070 0.000 0.654 177 V HN 0.177 nan 8.190 nan 0.000 0.451 178 L N 0.399 121.538 121.223 -0.140 0.000 2.012 178 L HA -0.198 4.110 4.340 -0.053 0.000 0.210 178 L C 2.337 179.180 176.870 -0.045 0.000 1.073 178 L CA 1.686 56.472 54.840 -0.091 0.000 0.748 178 L CB -0.770 41.250 42.059 -0.065 0.000 0.891 178 L HN 0.382 nan 8.230 nan 0.000 0.431 179 N N -0.461 118.218 118.700 -0.036 0.000 2.520 179 N HA -0.114 4.594 4.740 -0.053 0.000 0.185 179 N C 1.933 177.433 175.510 -0.017 0.000 1.068 179 N CA 1.301 54.339 53.050 -0.021 0.000 0.911 179 N CB -0.142 38.336 38.487 -0.014 0.000 0.961 179 N HN 0.409 nan 8.380 nan 0.000 0.446 180 S N -0.226 115.461 115.700 -0.022 0.000 2.478 180 S HA 0.113 4.551 4.470 -0.053 0.000 0.222 180 S C 0.822 175.416 174.600 -0.011 0.000 1.008 180 S CA -0.294 57.897 58.200 -0.015 0.000 0.928 180 S CB -0.247 62.943 63.200 -0.016 0.000 0.781 180 S HN 0.118 nan 8.310 nan 0.000 0.518 181 L N 3.655 124.871 121.223 -0.013 0.000 2.559 181 L HA 0.174 4.482 4.340 -0.053 0.000 0.274 181 L C -1.936 174.933 176.870 -0.001 0.000 1.205 181 L CA -1.116 53.722 54.840 -0.004 0.000 0.907 181 L CB -0.274 41.784 42.059 -0.002 0.000 1.153 181 L HN 0.161 nan 8.230 nan 0.000 0.490 182 P HA 0.130 nan 4.420 nan 0.000 0.235 182 P C -0.733 176.569 177.300 0.004 0.000 1.765 182 P CA 0.257 63.359 63.100 0.003 0.000 1.034 182 P CB -0.111 31.591 31.700 0.004 0.000 1.984 183 L N 2.002 123.227 121.223 0.003 0.000 2.329 183 L HA 0.369 4.677 4.340 -0.053 0.000 0.279 183 L C 0.855 177.726 176.870 0.002 0.000 1.014 183 L CA -1.078 53.764 54.840 0.004 0.000 0.814 183 L CB 1.489 43.551 42.059 0.005 0.000 1.257 183 L HN 0.092 nan 8.230 nan 0.000 0.424 184 D N 0.018 120.420 120.400 0.002 0.000 2.411 184 D HA 0.019 4.627 4.640 -0.053 0.000 0.251 184 D C 0.833 177.134 176.300 0.000 0.000 1.201 184 D CA -0.539 53.462 54.000 0.001 0.000 0.996 184 D CB 0.794 41.595 40.800 0.001 0.000 1.101 184 D HN 0.633 nan 8.370 nan 0.000 0.504 185 E N -0.273 119.927 120.200 -0.001 0.000 2.049 185 E HA -0.314 4.004 4.350 -0.053 0.000 0.198 185 E C 1.971 178.570 176.600 -0.001 0.000 1.007 185 E CA 1.557 57.956 56.400 -0.001 0.000 0.809 185 E CB -0.356 29.343 29.700 -0.002 0.000 0.749 185 E HN 0.559 nan 8.360 nan 0.000 0.450 186 A N 0.108 122.928 122.820 -0.001 0.000 1.902 186 A HA -0.177 4.111 4.320 -0.053 0.000 0.217 186 A C 2.394 179.979 177.584 0.001 0.000 1.181 186 A CA 2.118 54.155 52.037 -0.000 0.000 0.623 186 A CB -0.934 18.065 19.000 -0.000 0.000 0.818 186 A HN 0.360 nan 8.150 nan 0.000 0.443 187 T N 0.288 114.843 114.554 0.003 0.000 2.737 187 T HA -0.067 4.251 4.350 -0.053 0.000 0.265 187 T C 1.808 176.511 174.700 0.005 0.000 1.038 187 T CA 1.397 63.501 62.100 0.006 0.000 1.144 187 T CB -0.400 68.472 68.868 0.008 0.000 0.866 187 T HN 0.411 nan 8.240 nan 0.000 0.434 188 I N 1.726 122.297 120.570 0.001 0.000 2.194 188 I HA -0.231 3.907 4.170 -0.053 0.000 0.246 188 I C 2.388 178.502 176.117 -0.006 0.000 1.093 188 I CA 1.063 62.360 61.300 -0.005 0.000 1.355 188 I CB -0.387 37.609 38.000 -0.007 0.000 1.046 188 I HN 0.221 nan 8.210 nan 0.000 0.413 189 N N 0.769 119.467 118.700 -0.003 0.000 2.244 189 N HA -0.115 4.593 4.740 -0.053 0.000 0.183 189 N C 1.864 177.375 175.510 0.002 0.000 1.016 189 N CA 1.004 54.052 53.050 -0.002 0.000 0.866 189 N CB -0.211 38.275 38.487 -0.001 0.000 0.980 189 N HN 0.392 nan 8.380 nan 0.000 0.430 190 R N 0.457 120.960 120.500 0.005 0.000 2.115 190 R HA 0.093 4.401 4.340 -0.053 0.000 0.230 190 R C 2.158 178.470 176.300 0.020 0.000 1.111 190 R CA 0.605 56.711 56.100 0.010 0.000 0.976 190 R CB -0.171 30.136 30.300 0.011 0.000 0.870 190 R HN 0.261 nan 8.270 nan 0.000 0.445 191 I N 0.280 120.860 120.570 0.016 0.000 2.252 191 I HA -0.219 3.919 4.170 -0.053 0.000 0.245 191 I C 2.241 178.363 176.117 0.008 0.000 1.102 191 I CA 0.988 62.301 61.300 0.021 0.000 1.385 191 I CB -0.178 37.830 38.000 0.014 0.000 1.064 191 I HN -0.056 nan 8.210 nan 0.000 0.414 192 V N 0.765 120.674 119.914 -0.008 0.000 2.343 192 V HA -0.288 3.800 4.120 -0.053 0.000 0.247 192 V C 2.492 178.602 176.094 0.027 0.000 1.051 192 V CA 1.986 64.279 62.300 -0.012 0.000 1.036 192 V CB -0.626 31.186 31.823 -0.019 0.000 0.654 192 V HN 0.481 nan 8.190 nan 0.000 0.451 193 E N 0.147 120.363 120.200 0.027 0.000 2.058 193 E HA -0.312 4.006 4.350 -0.053 0.000 0.194 193 E C 2.201 178.846 176.600 0.074 0.000 0.997 193 E CA 1.725 58.148 56.400 0.039 0.000 0.801 193 E CB -0.013 29.697 29.700 0.017 0.000 0.746 193 E HN 0.632 nan 8.360 nan 0.000 0.450 194 E N 0.328 120.570 120.200 0.069 0.000 2.150 194 E HA -0.120 4.198 4.350 -0.053 0.000 0.193 194 E C 1.665 178.284 176.600 0.033 0.000 0.985 194 E CA 1.302 57.763 56.400 0.101 0.000 0.814 194 E CB -0.241 29.515 29.700 0.093 0.000 0.752 194 E HN 0.334 nan 8.360 nan 0.000 0.466 195 A N 0.408 123.250 122.820 0.037 0.000 1.902 195 A HA -0.202 4.086 4.320 -0.053 0.000 0.217 195 A C 2.001 179.732 177.584 0.246 0.000 1.181 195 A CA 1.781 53.874 52.037 0.094 0.000 0.623 195 A CB -0.784 18.314 19.000 0.162 0.000 0.818 195 A HN 0.389 nan 8.150 nan 0.000 0.443 196 N N -1.935 116.894 118.700 0.215 0.000 2.188 196 N HA -0.159 4.549 4.740 -0.053 0.000 0.184 196 N C 1.651 177.312 175.510 0.252 0.000 1.018 196 N CA 1.381 54.571 53.050 0.234 0.000 0.858 196 N CB -0.280 38.283 38.487 0.126 0.000 0.989 196 N HN 0.581 nan 8.380 nan 0.000 0.426 197 Y N 1.598 121.923 120.300 0.042 0.000 2.242 197 Y HA -0.021 4.496 4.550 -0.055 0.000 0.291 197 Y C 2.155 178.028 175.900 -0.046 0.000 1.137 197 Y CA 0.924 59.023 58.100 -0.003 0.000 1.181 197 Y CB -0.687 37.758 38.460 -0.025 0.000 0.989 197 Y HN 0.042 nan 8.280 nan 0.000 0.527 198 A N -0.402 122.299 122.820 -0.199 0.000 1.902 198 A HA -0.184 4.104 4.320 -0.053 0.000 0.217 198 A C 2.167 179.634 177.584 -0.195 0.000 1.181 198 A CA 1.653 53.465 52.037 -0.375 0.000 0.623 198 A CB -1.476 17.237 19.000 -0.478 0.000 0.818 198 A HN 0.464 nan 8.150 nan 0.000 0.443 199 F N 0.000 119.907 119.950 -0.072 0.000 2.134 199 F HA -0.154 4.345 4.527 -0.046 0.000 0.299 199 F C 3.001 178.781 175.800 -0.033 0.000 1.097 199 F CA 1.710 59.699 58.000 -0.018 0.000 1.264 199 F CB -0.234 38.778 39.000 0.020 0.000 1.001 199 F HN 0.272 nan 8.300 nan 0.000 0.479 200 S N 0.140 115.925 115.700 0.143 0.000 2.368 200 S HA -0.143 4.295 4.470 -0.053 0.000 0.225 200 S C 2.098 176.685 174.600 -0.021 0.000 1.030 200 S CA 1.065 59.312 58.200 0.079 0.000 0.999 200 S CB -0.416 62.863 63.200 0.131 0.000 0.844 200 S HN 0.317 nan 8.310 nan 0.000 0.459 201 L N 1.531 122.628 121.223 -0.210 0.000 2.083 201 L HA -0.080 4.228 4.340 -0.053 0.000 0.209 201 L C 2.462 179.346 176.870 0.023 0.000 1.083 201 L CA 1.024 55.713 54.840 -0.251 0.000 0.752 201 L CB -0.599 40.989 42.059 -0.786 0.000 0.899 201 L HN 0.364 nan 8.230 nan 0.000 0.433 202 N N 0.063 118.802 118.700 0.066 0.000 2.244 202 N HA -0.126 4.582 4.740 -0.053 0.000 0.183 202 N C 1.924 177.458 175.510 0.041 0.000 1.016 202 N CA 0.970 54.067 53.050 0.079 0.000 0.866 202 N CB -0.019 38.468 38.487 -0.000 0.000 0.980 202 N HN 0.376 nan 8.380 nan 0.000 0.430 203 R N 0.917 121.453 120.500 0.059 0.000 2.092 203 R HA -0.014 4.294 4.340 -0.053 0.000 0.231 203 R C 1.681 178.032 176.300 0.086 0.000 1.119 203 R CA 0.738 56.879 56.100 0.067 0.000 0.970 203 R CB 0.008 30.353 30.300 0.074 0.000 0.864 203 R HN 0.177 nan 8.270 nan 0.000 0.440 204 E N 0.482 120.735 120.200 0.089 0.000 2.106 204 E HA -0.115 4.203 4.350 -0.053 0.000 0.192 204 E C 2.140 178.797 176.600 0.096 0.000 0.984 204 E CA 0.845 57.320 56.400 0.125 0.000 0.806 204 E CB -0.173 29.582 29.700 0.092 0.000 0.750 204 E HN 0.109 nan 8.360 nan 0.000 0.458 205 V N 1.320 121.266 119.914 0.053 0.000 2.343 205 V HA -0.243 3.844 4.120 -0.053 0.000 0.247 205 V C 2.407 178.473 176.094 -0.047 0.000 1.051 205 V CA 1.594 63.897 62.300 0.006 0.000 1.036 205 V CB -0.444 31.372 31.823 -0.011 0.000 0.654 205 V HN 0.261 nan 8.190 nan 0.000 0.451 206 M N -0.991 118.563 119.600 -0.076 0.000 2.175 206 M HA -0.183 4.264 4.480 -0.053 0.000 0.264 206 M C 2.246 178.564 176.300 0.030 0.000 1.063 206 M CA 1.868 57.042 55.300 -0.209 0.000 1.119 206 M CB -0.747 31.735 32.600 -0.196 0.000 1.377 206 M HN 0.491 nan 8.290 nan 0.000 0.415 207 H N 0.246 119.325 119.070 0.015 0.000 2.422 207 H HA -0.179 4.345 4.556 -0.053 0.000 0.298 207 H C 1.172 176.539 175.328 0.066 0.000 1.098 207 H CA 1.106 57.200 56.048 0.077 0.000 1.315 207 H CB 0.232 30.036 29.762 0.069 0.000 1.382 207 H HN 0.288 nan 8.280 nan 0.000 0.523 208 D N 0.517 120.923 120.400 0.009 0.000 2.178 208 D HA -0.113 4.495 4.640 -0.053 0.000 0.201 208 D C 1.951 178.250 176.300 -0.001 0.000 0.980 208 D CA 0.833 54.796 54.000 -0.063 0.000 0.842 208 D CB -0.003 40.776 40.800 -0.035 0.000 0.948 208 D HN 0.454 nan 8.370 nan 0.000 0.472 209 L N 0.058 121.314 121.223 0.054 0.000 2.607 209 L HA 0.149 4.457 4.340 -0.053 0.000 0.228 209 L C 2.039 179.059 176.870 0.250 0.000 1.123 209 L CA 0.003 54.923 54.840 0.134 0.000 0.890 209 L CB -0.040 42.097 42.059 0.131 0.000 1.103 209 L HN -0.064 nan 8.230 nan 0.000 0.468 210 E N 1.109 121.472 120.200 0.273 0.000 2.097 210 E HA -0.278 4.040 4.350 -0.053 0.000 0.196 210 E C 1.372 178.063 176.600 0.151 0.000 1.000 210 E CA 1.793 58.397 56.400 0.340 0.000 0.804 210 E CB 0.211 30.155 29.700 0.407 0.000 0.740 210 E HN 0.405 nan 8.360 nan 0.000 0.454 211 D N 0.098 120.529 120.400 0.052 0.000 2.178 211 D HA -0.152 4.455 4.640 -0.053 0.000 0.201 211 D C 2.027 178.323 176.300 -0.007 0.000 0.980 211 D CA 0.743 54.721 54.000 -0.037 0.000 0.842 211 D CB -0.115 40.664 40.800 -0.034 0.000 0.948 211 D HN 0.292 nan 8.370 nan 0.000 0.472 212 L N -0.010 121.251 121.223 0.063 0.000 2.093 212 L HA -0.151 4.157 4.340 -0.053 0.000 0.208 212 L C 2.232 179.151 176.870 0.083 0.000 1.085 212 L CA 0.474 55.358 54.840 0.074 0.000 0.755 212 L CB -0.268 41.857 42.059 0.111 0.000 0.904 212 L HN -0.014 nan 8.230 nan 0.000 0.435 213 I N 0.021 120.672 120.570 0.134 0.000 2.226 213 I HA -0.275 3.863 4.170 -0.053 0.000 0.245 213 I C 2.604 178.796 176.117 0.125 0.000 1.100 213 I CA 1.453 62.845 61.300 0.153 0.000 1.374 213 I CB -0.507 37.650 38.000 0.262 0.000 1.057 213 I HN 0.143 nan 8.210 nan 0.000 0.413 214 K N 0.646 121.047 120.400 0.002 0.000 2.026 214 K HA -0.175 4.113 4.320 -0.053 0.000 0.208 214 K C 2.142 178.711 176.600 -0.051 0.000 1.048 214 K CA 1.570 57.761 56.287 -0.160 0.000 0.929 214 K CB -0.196 31.988 32.500 -0.528 0.000 0.713 214 K HN 0.322 nan 8.250 nan 0.000 0.439 215 A N 0.450 123.249 122.820 -0.035 0.000 2.067 215 A HA -0.030 4.257 4.320 -0.053 0.000 0.219 215 A C 2.088 179.680 177.584 0.013 0.000 1.158 215 A CA 1.630 53.661 52.037 -0.010 0.000 0.661 215 A CB -0.397 18.600 19.000 -0.005 0.000 0.801 215 A HN 0.463 nan 8.150 nan 0.000 0.452 216 A N 0.072 122.909 122.820 0.028 0.000 1.943 216 A HA 0.214 4.502 4.320 -0.053 0.000 0.213 216 A C 1.884 179.490 177.584 0.036 0.000 1.181 216 A CA 1.167 53.222 52.037 0.031 0.000 0.653 216 A CB -0.358 18.661 19.000 0.032 0.000 0.833 216 A HN 0.932 nan 8.150 nan 0.000 0.451 217 I N -4.962 115.642 120.570 0.057 0.000 4.082 217 I HA 0.541 4.679 4.170 -0.053 0.000 0.337 217 I C 0.740 176.907 176.117 0.085 0.000 1.352 217 I CA 0.201 61.540 61.300 0.066 0.000 1.097 217 I CB 0.146 38.191 38.000 0.075 0.000 1.048 217 I HN 0.371 nan 8.210 nan 0.000 0.393 218 G N 2.158 111.005 108.800 0.077 0.000 2.719 218 G HA2 -0.182 3.746 3.960 -0.053 0.000 0.686 218 G HA3 -0.182 3.746 3.960 -0.053 0.000 0.686 218 G C -0.052 174.920 174.900 0.120 0.000 1.201 218 G CA -0.051 45.100 45.100 0.085 0.000 0.768 218 G HN 0.450 nan 8.290 nan 0.000 0.629 219 E N 0.078 120.334 120.200 0.093 0.000 2.150 219 E HA -0.163 4.154 4.350 -0.053 0.000 0.193 219 E C 1.867 178.586 176.600 0.199 0.000 0.985 219 E CA 1.391 57.856 56.400 0.109 0.000 0.814 219 E CB 0.046 29.776 29.700 0.049 0.000 0.752 219 E HN 0.749 nan 8.360 nan 0.000 0.466 220 H N 0.915 120.040 119.070 0.093 0.000 2.270 220 H HA -0.087 4.437 4.556 -0.053 0.000 0.299 220 H C 2.006 177.391 175.328 0.095 0.000 1.077 220 H CA 2.391 58.488 56.048 0.081 0.000 1.294 220 H CB -0.390 29.402 29.762 0.050 0.000 1.371 220 H HN -0.060 nan 8.280 nan 0.000 0.491 221 T N 0.415 114.953 114.554 -0.025 0.000 2.788 221 T HA -0.154 4.164 4.350 -0.053 0.000 0.268 221 T C 1.759 176.444 174.700 -0.024 0.000 1.044 221 T CA 1.282 63.325 62.100 -0.094 0.000 1.139 221 T CB -0.614 68.272 68.868 0.030 0.000 0.867 221 T HN 0.332 nan 8.240 nan 0.000 0.454 222 F N 2.385 122.300 119.950 -0.058 0.000 2.102 222 F HA -0.135 4.360 4.527 -0.053 0.000 0.298 222 F C 1.953 177.726 175.800 -0.045 0.000 1.105 222 F CA 1.381 59.362 58.000 -0.032 0.000 1.239 222 F CB -0.304 38.699 39.000 0.005 0.000 0.991 222 F HN 0.022 nan 8.300 nan 0.000 0.474 223 D N 0.691 121.197 120.400 0.176 0.000 2.092 223 D HA -0.209 4.399 4.640 -0.053 0.000 0.193 223 D C 2.470 178.715 176.300 -0.092 0.000 0.994 223 D CA 1.803 55.840 54.000 0.061 0.000 0.828 223 D CB -0.648 40.198 40.800 0.077 0.000 0.963 223 D HN 0.324 nan 8.370 nan 0.000 0.450 224 L N 0.192 121.318 121.223 -0.160 0.000 2.012 224 L HA -0.148 4.160 4.340 -0.053 0.000 0.210 224 L C 2.543 179.322 176.870 -0.152 0.000 1.073 224 L CA 0.812 55.550 54.840 -0.170 0.000 0.748 224 L CB -0.458 41.456 42.059 -0.243 0.000 0.891 224 L HN 0.063 nan 8.230 nan 0.000 0.431 225 L N -0.430 120.684 121.223 -0.182 0.000 2.376 225 L HA -0.103 4.205 4.340 -0.053 0.000 0.219 225 L C 2.136 178.873 176.870 -0.222 0.000 1.133 225 L CA 1.386 56.116 54.840 -0.184 0.000 0.816 225 L CB -0.615 41.333 42.059 -0.184 0.000 0.933 225 L HN 0.476 nan 8.230 nan 0.000 0.449 226 T N -4.959 109.422 114.554 -0.289 0.000 3.044 226 T HA 0.062 4.380 4.350 -0.053 0.000 0.260 226 T C 1.653 176.261 174.700 -0.152 0.000 1.019 226 T CA -0.385 61.549 62.100 -0.277 0.000 0.921 226 T CB 0.269 68.838 68.868 -0.498 0.000 1.053 226 T HN 0.129 nan 8.240 nan 0.000 0.533 227 R N 1.035 121.467 120.500 -0.114 0.000 2.062 227 R HA 0.090 4.398 4.340 -0.053 0.000 0.229 227 R C 0.191 176.463 176.300 -0.046 0.000 1.128 227 R CA 0.973 57.036 56.100 -0.062 0.000 0.960 227 R CB -0.025 30.246 30.300 -0.049 0.000 0.855 227 R HN 0.400 nan 8.270 nan 0.000 0.432 228 Q N 0.948 120.718 119.800 -0.050 0.000 2.261 228 Q HA 0.161 4.469 4.340 -0.053 0.000 0.252 228 Q C -1.217 174.763 176.000 -0.033 0.000 0.915 228 Q CA -0.292 55.490 55.803 -0.035 0.000 0.915 228 Q CB 1.724 30.444 28.738 -0.031 0.000 1.204 228 Q HN 0.083 nan 8.270 nan 0.000 0.421 229 D N 1.399 121.787 120.400 -0.021 0.000 2.264 229 D HA 0.294 4.902 4.640 -0.053 0.000 0.249 229 D C -0.230 176.065 176.300 -0.009 0.000 1.070 229 D CA -0.256 53.735 54.000 -0.015 0.000 0.912 229 D CB 0.957 41.752 40.800 -0.008 0.000 1.193 229 D HN 0.275 nan 8.370 nan 0.000 0.427 230 R N 1.342 121.840 120.500 -0.003 0.000 2.758 230 R HA 0.522 4.830 4.340 -0.053 0.000 0.265 230 R C -2.293 174.016 176.300 0.014 0.000 1.016 230 R CA -1.699 54.403 56.100 0.004 0.000 1.040 230 R CB 0.855 31.159 30.300 0.006 0.000 1.152 230 R HN 0.162 nan 8.270 nan 0.000 0.503 231 P HA 0.074 nan 4.420 nan 0.000 0.276 231 P C -0.325 177.001 177.300 0.043 0.000 1.230 231 P CA -0.162 62.953 63.100 0.026 0.000 0.776 231 P CB 0.757 32.470 31.700 0.022 0.000 0.888 232 G N 1.291 110.123 108.800 0.052 0.000 2.432 232 G HA2 0.064 3.992 3.960 -0.053 0.000 0.239 232 G HA3 0.064 3.992 3.960 -0.053 0.000 0.239 232 G C 0.881 175.832 174.900 0.085 0.000 1.291 232 G CA -0.227 44.927 45.100 0.091 0.000 0.863 232 G HN 0.401 nan 8.290 nan 0.000 0.560 233 S N 0.086 115.863 115.700 0.129 0.000 2.489 233 S HA -0.083 4.355 4.470 -0.053 0.000 0.228 233 S C 2.386 176.969 174.600 -0.028 0.000 0.995 233 S CA 1.234 59.478 58.200 0.073 0.000 0.934 233 S CB 0.086 63.367 63.200 0.134 0.000 0.771 233 S HN 0.892 nan 8.310 nan 0.000 0.522 234 T N -0.752 113.731 114.554 -0.119 0.000 3.069 234 T HA 0.300 4.618 4.350 -0.053 0.000 0.252 234 T C 0.341 175.009 174.700 -0.054 0.000 1.053 234 T CA -0.238 61.758 62.100 -0.174 0.000 0.964 234 T CB 0.219 68.863 68.868 -0.374 0.000 1.005 234 T HN 0.220 nan 8.240 nan 0.000 0.532 242 H N -1.450 117.617 119.070 -0.006 0.000 2.984 242 H HA 0.218 4.741 4.556 -0.054 0.000 0.206 242 H C -2.155 173.175 175.328 0.003 0.000 1.063 242 H CA 0.005 56.052 56.048 -0.003 0.000 0.955 242 H CB -0.369 29.392 29.762 -0.002 0.000 1.068 242 H HN 0.418 nan 8.280 nan 0.000 0.673 243 P HA 0.266 nan 4.420 nan 0.000 0.282 243 P C -0.428 176.883 177.300 0.019 0.000 1.262 243 P CA -0.223 62.863 63.100 -0.024 0.000 0.773 243 P CB 1.946 33.631 31.700 -0.025 0.000 0.879 244 I N 2.988 123.561 120.570 0.005 0.000 2.281 244 I HA 0.122 4.260 4.170 -0.053 0.000 0.293 244 I C 0.785 176.909 176.117 0.011 0.000 1.085 244 I CA 0.328 61.641 61.300 0.022 0.000 1.257 244 I CB 0.094 38.106 38.000 0.020 0.000 1.430 244 I HN 0.239 nan 8.210 nan 0.000 0.489 245 T N 6.555 121.120 114.554 0.018 0.000 2.869 245 T HA 0.148 4.466 4.350 -0.053 0.000 0.295 245 T C 1.058 175.763 174.700 0.009 0.000 0.987 245 T CA -0.322 61.785 62.100 0.011 0.000 1.109 245 T CB 1.411 70.288 68.868 0.015 0.000 0.932 245 T HN 0.402 nan 8.240 nan 0.000 0.518 246 L N 3.412 124.635 121.223 0.001 0.000 2.249 246 L HA 0.426 4.734 4.340 -0.053 0.000 0.207 246 L C 0.470 177.338 176.870 -0.003 0.000 1.090 246 L CA 1.260 56.098 54.840 -0.003 0.000 0.802 246 L CB -0.291 41.762 42.059 -0.009 0.000 0.947 246 L HN 0.855 nan 8.230 nan 0.000 0.453 247 M N -3.300 116.299 119.600 -0.001 0.000 3.043 247 M HA 0.261 4.709 4.480 -0.053 0.000 0.264 247 M C -1.751 174.549 176.300 0.001 0.000 0.969 247 M CA -0.837 54.463 55.300 -0.000 0.000 0.785 247 M CB 1.360 33.958 32.600 -0.004 0.000 1.634 247 M HN -0.377 nan 8.290 nan 0.000 0.560 248 V N 2.110 122.026 119.914 0.003 0.000 2.370 248 V HA 0.816 4.904 4.120 -0.053 0.000 0.283 248 V C 0.545 176.640 176.094 0.002 0.000 1.023 248 V CA 0.696 62.998 62.300 0.003 0.000 0.857 248 V CB 1.202 33.029 31.823 0.006 0.000 0.985 248 V HN 1.038 nan 8.190 nan 0.000 0.443 249 G N 5.609 114.409 108.800 0.001 0.000 2.608 249 G HA2 0.426 4.354 3.960 -0.053 0.000 0.212 249 G HA3 0.426 4.354 3.960 -0.053 0.000 0.212 249 G C -0.126 174.775 174.900 0.001 0.000 1.572 249 G CA 0.406 45.506 45.100 -0.000 0.000 1.064 249 G HN 0.975 nan 8.290 nan 0.000 0.556 250 E N 0.000 120.200 120.200 0.001 0.000 2.725 250 E HA 0.000 4.318 4.350 -0.053 0.000 0.291 250 E CA 0.000 56.401 56.400 0.001 0.000 0.976 250 E CB 0.000 29.700 29.700 0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440