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 1wov_1_B 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 GSTEXXXXXX XPITLMVGE 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 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 N N 0.497 119.198 118.700 0.002 0.000 2.273 3 N HA 0.189 4.928 4.740 -0.001 0.000 0.231 3 N C 1.357 176.866 175.510 -0.001 0.000 1.134 3 N CA -0.412 52.644 53.050 0.009 0.000 0.856 3 N CB 0.109 38.608 38.487 0.021 0.000 1.068 3 N HN 0.479 nan 8.380 nan 0.000 0.510 4 L N 1.045 122.257 121.223 -0.017 0.000 2.013 4 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 4 L C 2.218 179.042 176.870 -0.076 0.000 1.073 4 L CA 2.004 56.818 54.840 -0.043 0.000 0.753 4 L CB -0.998 41.033 42.059 -0.046 0.000 0.890 4 L HN 0.280 nan 8.230 nan 0.000 0.432 5 A N -1.210 121.577 122.820 -0.055 0.000 1.873 5 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 5 A C 2.155 179.702 177.584 -0.061 0.000 1.193 5 A CA 2.143 54.146 52.037 -0.056 0.000 0.629 5 A CB -0.703 18.297 19.000 0.000 0.000 0.826 5 A HN 0.604 nan 8.150 nan 0.000 0.447 6 Q N -0.241 119.559 119.800 0.001 0.000 2.123 6 Q HA -0.024 4.316 4.340 -0.001 0.000 0.199 6 Q C 2.049 178.105 176.000 0.093 0.000 0.966 6 Q CA 1.492 57.338 55.803 0.072 0.000 0.845 6 Q CB -0.185 28.660 28.738 0.177 0.000 0.907 6 Q HN 0.620 nan 8.270 nan 0.000 0.439 7 K N 0.091 120.519 120.400 0.047 0.000 2.147 7 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 7 K C 1.975 178.557 176.600 -0.030 0.000 1.049 7 K CA 0.834 57.145 56.287 0.041 0.000 0.936 7 K CB -0.149 32.356 32.500 0.009 0.000 0.722 7 K HN 0.220 nan 8.250 nan 0.000 0.446 8 L N 0.271 121.408 121.223 -0.144 0.000 2.005 8 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 8 L C 2.750 179.529 176.870 -0.151 0.000 1.072 8 L CA 1.234 55.902 54.840 -0.287 0.000 0.744 8 L CB -0.366 41.220 42.059 -0.788 0.000 0.895 8 L HN 0.144 nan 8.230 nan 0.000 0.433 9 R N -0.902 119.494 120.500 -0.172 0.000 2.083 9 R HA -0.228 4.112 4.340 -0.001 0.000 0.237 9 R C 2.384 178.474 176.300 -0.350 0.000 1.137 9 R CA 1.972 57.932 56.100 -0.233 0.000 0.951 9 R CB -0.339 29.641 30.300 -0.534 0.000 0.851 9 R HN 0.207 nan 8.270 nan 0.000 0.434 10 Y N -0.737 119.585 120.300 0.036 0.000 2.220 10 Y HA 0.127 4.676 4.550 -0.002 0.000 0.291 10 Y C 2.408 178.314 175.900 0.010 0.000 1.129 10 Y CA 1.201 59.311 58.100 0.016 0.000 1.161 10 Y CB -0.796 37.667 38.460 0.005 0.000 0.997 10 Y HN 0.255 nan 8.280 nan 0.000 0.522 11 G N -1.253 107.605 108.800 0.097 0.000 2.534 11 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 11 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 11 G C 1.346 176.271 174.900 0.041 0.000 1.128 11 G CA 1.321 46.459 45.100 0.065 0.000 0.784 11 G HN 0.444 nan 8.290 nan 0.000 0.542 12 T N -2.558 112.019 114.554 0.038 0.000 3.092 12 T HA 0.179 4.529 4.350 -0.001 0.000 0.258 12 T C 1.746 176.365 174.700 -0.134 0.000 1.031 12 T CA 0.480 62.571 62.100 -0.016 0.000 0.925 12 T CB 0.466 69.441 68.868 0.179 0.000 1.036 12 T HN 0.337 nan 8.240 nan 0.000 0.544 13 Q N 1.226 121.002 119.800 -0.041 0.000 2.050 13 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 13 Q C 2.393 178.359 176.000 -0.057 0.000 0.980 13 Q CA 1.530 57.316 55.803 -0.029 0.000 0.840 13 Q CB -0.229 28.540 28.738 0.052 0.000 0.898 13 Q HN 0.722 nan 8.270 nan 0.000 0.424 14 Q N -0.304 119.463 119.800 -0.054 0.000 2.096 14 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 14 Q C 2.097 178.022 176.000 -0.125 0.000 0.982 14 Q CA 1.873 57.641 55.803 -0.059 0.000 0.850 14 Q CB -0.047 28.671 28.738 -0.033 0.000 0.901 14 Q HN 0.361 nan 8.270 nan 0.000 0.422 15 S N -0.112 115.450 115.700 -0.229 0.000 2.382 15 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 15 S C 1.681 175.928 174.600 -0.588 0.000 1.027 15 S CA 1.050 59.031 58.200 -0.364 0.000 0.991 15 S CB -0.465 62.478 63.200 -0.428 0.000 0.823 15 S HN 0.511 nan 8.310 nan 0.000 0.469 16 H N 1.410 120.001 119.070 -0.800 0.000 2.353 16 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 16 H C 2.033 177.260 175.328 -0.167 0.000 1.090 16 H CA 1.917 57.652 56.048 -0.522 0.000 1.327 16 H CB -0.453 29.125 29.762 -0.306 0.000 1.383 16 H HN 0.304 nan 8.280 nan 0.000 0.508 17 T N 1.799 116.371 114.554 0.030 0.000 2.708 17 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 17 T C 2.510 177.211 174.700 0.000 0.000 1.037 17 T CA 1.232 63.365 62.100 0.056 0.000 1.146 17 T CB -0.390 68.495 68.868 0.028 0.000 0.865 17 T HN 0.223 nan 8.240 nan 0.000 0.435 18 L N 0.810 122.009 121.223 -0.040 0.000 2.043 18 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 18 L C 3.016 179.884 176.870 -0.002 0.000 1.075 18 L CA 1.462 56.288 54.840 -0.023 0.000 0.752 18 L CB -0.709 41.332 42.059 -0.029 0.000 0.891 18 L HN 0.268 nan 8.230 nan 0.000 0.432 19 A N -0.303 122.501 122.820 -0.026 0.000 1.898 19 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 19 A C 2.156 179.761 177.584 0.035 0.000 1.181 19 A CA 1.548 53.601 52.037 0.028 0.000 0.620 19 A CB -0.438 18.598 19.000 0.061 0.000 0.819 19 A HN 0.451 nan 8.150 nan 0.000 0.442 20 E N -0.027 120.180 120.200 0.011 0.000 2.160 20 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 20 E C 0.694 177.327 176.600 0.056 0.000 0.991 20 E CA 1.020 57.454 56.400 0.056 0.000 0.810 20 E CB -0.133 29.623 29.700 0.093 0.000 0.742 20 E HN 0.503 nan 8.360 nan 0.000 0.466 21 N N 1.209 119.934 118.700 0.043 0.000 2.268 21 N HA -0.015 4.724 4.740 -0.001 0.000 0.204 21 N C -0.154 175.382 175.510 0.044 0.000 1.124 21 N CA 0.243 53.313 53.050 0.034 0.000 0.838 21 N CB 0.440 38.938 38.487 0.018 0.000 0.994 21 N HN 0.167 nan 8.380 nan 0.000 0.489 22 T N -2.477 112.123 114.554 0.076 0.000 2.855 22 T HA 0.241 4.590 4.350 -0.001 0.000 0.314 22 T C 1.627 176.397 174.700 0.116 0.000 1.077 22 T CA -0.176 61.991 62.100 0.111 0.000 1.095 22 T CB 1.442 70.408 68.868 0.164 0.000 0.987 22 T HN 0.082 nan 8.240 nan 0.000 0.546 23 A N 1.409 124.308 122.820 0.132 0.000 1.940 23 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 23 A C 2.030 179.696 177.584 0.136 0.000 1.176 23 A CA 1.590 53.665 52.037 0.064 0.000 0.631 23 A CB -1.439 17.637 19.000 0.127 0.000 0.814 23 A HN 0.999 nan 8.150 nan 0.000 0.446 24 Y N -0.479 119.920 120.300 0.165 0.000 2.145 24 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 24 Y C 2.423 178.451 175.900 0.214 0.000 1.145 24 Y CA 2.207 60.425 58.100 0.197 0.000 1.148 24 Y CB -0.103 38.482 38.460 0.208 0.000 0.981 24 Y HN 0.209 nan 8.280 nan 0.000 0.507 25 M N 0.087 119.913 119.600 0.377 0.000 2.236 25 M HA -0.142 4.337 4.480 -0.001 0.000 0.266 25 M C 1.919 178.311 176.300 0.152 0.000 1.070 25 M CA 1.476 56.955 55.300 0.299 0.000 1.137 25 M CB -0.833 31.894 32.600 0.212 0.000 1.378 25 M HN 0.222 nan 8.290 nan 0.000 0.426 26 K N -0.332 120.117 120.400 0.082 0.000 2.020 26 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 26 K C 2.155 178.759 176.600 0.006 0.000 1.050 26 K CA 1.789 58.085 56.287 0.015 0.000 0.929 26 K CB -0.378 32.096 32.500 -0.043 0.000 0.714 26 K HN 0.324 nan 8.250 nan 0.000 0.443 27 C N 0.295 119.582 119.300 -0.022 0.000 2.429 27 C HA -0.116 4.344 4.460 -0.001 0.000 0.277 27 C C 2.442 177.449 174.990 0.029 0.000 1.262 27 C CA 0.106 59.099 59.018 -0.040 0.000 1.733 27 C CB -0.939 26.751 27.740 -0.083 0.000 2.010 27 C HN 0.402 nan 8.230 nan 0.000 0.483 28 F N 1.334 121.201 119.950 -0.138 0.000 2.069 28 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 28 F C 2.154 177.914 175.800 -0.066 0.000 1.113 28 F CA 1.480 59.413 58.000 -0.112 0.000 1.214 28 F CB -0.899 38.072 39.000 -0.048 0.000 0.978 28 F HN 0.041 nan 8.300 nan 0.000 0.474 29 L N 0.129 121.454 121.223 0.170 0.000 2.201 29 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 29 L C 2.002 178.891 176.870 0.033 0.000 1.105 29 L CA 1.472 56.327 54.840 0.026 0.000 0.775 29 L CB -1.162 40.885 42.059 -0.020 0.000 0.913 29 L HN 0.218 nan 8.230 nan 0.000 0.440 30 K N -0.736 119.688 120.400 0.040 0.000 2.487 30 K HA 0.114 4.433 4.320 -0.001 0.000 0.192 30 K C 1.252 177.864 176.600 0.021 0.000 1.027 30 K CA 0.576 56.873 56.287 0.017 0.000 1.054 30 K CB 0.223 32.723 32.500 -0.000 0.000 0.824 30 K HN 0.420 nan 8.250 nan 0.000 0.510 31 G N 0.954 109.782 108.800 0.047 0.000 2.211 31 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.201 31 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.201 31 G C -0.046 174.849 174.900 -0.007 0.000 0.997 31 G CA -0.631 44.486 45.100 0.028 0.000 0.652 31 G HN 0.094 nan 8.290 nan 0.000 0.500 32 I N 2.468 123.023 120.570 -0.024 0.000 2.329 32 I HA 0.411 4.580 4.170 -0.001 0.000 0.295 32 I C 0.373 176.369 176.117 -0.201 0.000 1.109 32 I CA -0.561 60.689 61.300 -0.083 0.000 1.297 32 I CB 0.309 38.267 38.000 -0.069 0.000 1.433 32 I HN -0.054 nan 8.210 nan 0.000 0.509 33 V N 6.620 126.397 119.914 -0.229 0.000 2.487 33 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 33 V C 0.013 175.978 176.094 -0.216 0.000 1.028 33 V CA -0.765 61.316 62.300 -0.364 0.000 0.860 33 V CB 2.344 33.890 31.823 -0.461 0.000 0.991 33 V HN 0.516 nan 8.190 nan 0.000 0.427 34 E N 3.143 123.237 120.200 -0.176 0.000 2.199 34 E HA 0.448 4.797 4.350 -0.001 0.000 0.269 34 E C 0.507 177.089 176.600 -0.031 0.000 0.899 34 E CA -0.753 55.598 56.400 -0.082 0.000 0.772 34 E CB 2.654 32.319 29.700 -0.057 0.000 1.155 34 E HN 0.472 nan 8.360 nan 0.000 0.408 35 R N 1.224 121.717 120.500 -0.012 0.000 2.103 35 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 35 R C 1.740 178.027 176.300 -0.021 0.000 1.142 35 R CA 1.925 58.032 56.100 0.012 0.000 0.960 35 R CB 0.178 30.493 30.300 0.026 0.000 0.858 35 R HN 0.407 nan 8.270 nan 0.000 0.439 36 E N 0.014 120.203 120.200 -0.019 0.000 2.028 36 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 36 E C -0.956 175.646 176.600 0.003 0.000 0.988 36 E CA 1.355 57.738 56.400 -0.029 0.000 0.799 36 E CB -0.597 29.097 29.700 -0.010 0.000 0.755 36 E HN 0.253 nan 8.360 nan 0.000 0.447 37 P HA -0.093 nan 4.420 nan 0.000 0.223 37 P C 1.305 178.691 177.300 0.143 0.000 1.151 37 P CA 0.823 63.991 63.100 0.114 0.000 0.787 37 P CB -0.149 31.656 31.700 0.175 0.000 0.788 38 F N 3.007 122.924 119.950 -0.055 0.000 2.146 38 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 38 F C 2.479 178.180 175.800 -0.166 0.000 1.096 38 F CA 1.330 59.266 58.000 -0.106 0.000 1.275 38 F CB -0.452 38.411 39.000 -0.228 0.000 1.008 38 F HN -0.216 nan 8.300 nan 0.000 0.480 39 R N 0.112 120.376 120.500 -0.392 0.000 2.193 39 R HA -0.060 4.279 4.340 -0.001 0.000 0.213 39 R C 1.809 178.045 176.300 -0.107 0.000 1.055 39 R CA 1.251 57.069 56.100 -0.470 0.000 0.995 39 R CB -0.824 29.155 30.300 -0.534 0.000 0.893 39 R HN 0.379 nan 8.270 nan 0.000 0.459 40 Q N 0.714 120.496 119.800 -0.029 0.000 2.119 40 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 40 Q C 2.083 178.079 176.000 -0.006 0.000 0.972 40 Q CA 1.208 57.051 55.803 0.066 0.000 0.847 40 Q CB -0.079 28.704 28.738 0.074 0.000 0.903 40 Q HN 0.277 nan 8.270 nan 0.000 0.433 41 L N 0.755 121.918 121.223 -0.100 0.000 2.017 41 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 41 L C 1.930 178.719 176.870 -0.134 0.000 1.073 41 L CA 1.654 56.420 54.840 -0.123 0.000 0.745 41 L CB -0.486 41.500 42.059 -0.121 0.000 0.894 41 L HN 0.171 nan 8.230 nan 0.000 0.432 42 L N -0.587 120.466 121.223 -0.283 0.000 2.083 42 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 42 L C 2.680 179.524 176.870 -0.043 0.000 1.083 42 L CA 1.064 55.776 54.840 -0.214 0.000 0.752 42 L CB -1.097 40.757 42.059 -0.342 0.000 0.899 42 L HN 0.384 nan 8.230 nan 0.000 0.433 43 A N 0.382 123.216 122.820 0.023 0.000 1.902 43 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 43 A C 2.078 179.803 177.584 0.235 0.000 1.181 43 A CA 1.790 53.898 52.037 0.118 0.000 0.623 43 A CB -0.526 18.570 19.000 0.160 0.000 0.818 43 A HN 0.410 nan 8.150 nan 0.000 0.443 44 N N 0.474 119.279 118.700 0.175 0.000 2.043 44 N HA -0.142 4.597 4.740 -0.001 0.000 0.193 44 N C 1.683 177.262 175.510 0.115 0.000 1.037 44 N CA 1.657 54.811 53.050 0.174 0.000 0.851 44 N CB -0.640 37.876 38.487 0.048 0.000 1.027 44 N HN 0.516 nan 8.380 nan 0.000 0.422 45 L N -0.246 121.005 121.223 0.046 0.000 2.042 45 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 45 L C 2.322 179.273 176.870 0.136 0.000 1.076 45 L CA 1.303 56.178 54.840 0.057 0.000 0.749 45 L CB -0.704 41.424 42.059 0.115 0.000 0.893 45 L HN 0.198 nan 8.230 nan 0.000 0.432 46 Y N 0.252 120.540 120.300 -0.019 0.000 2.114 46 Y HA -0.359 4.190 4.550 -0.002 0.000 0.282 46 Y C 2.484 178.331 175.900 -0.088 0.000 1.165 46 Y CA 1.779 59.825 58.100 -0.090 0.000 1.148 46 Y CB -0.672 37.660 38.460 -0.214 0.000 0.972 46 Y HN 0.040 nan 8.280 nan 0.000 0.504 47 Y N -0.362 119.892 120.300 -0.076 0.000 2.224 47 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 47 Y C 2.619 178.392 175.900 -0.213 0.000 1.146 47 Y CA 1.493 59.491 58.100 -0.169 0.000 1.182 47 Y CB -0.437 38.008 38.460 -0.024 0.000 0.983 47 Y HN 0.267 nan 8.280 nan 0.000 0.524 48 L N -1.212 119.948 121.223 -0.104 0.000 2.027 48 L HA -0.254 4.085 4.340 -0.001 0.000 0.206 48 L C 1.740 178.409 176.870 -0.336 0.000 1.074 48 L CA 1.702 56.342 54.840 -0.333 0.000 0.745 48 L CB -0.346 41.335 42.059 -0.630 0.000 0.898 48 L HN 0.193 nan 8.230 nan 0.000 0.433 49 Y N -0.428 119.745 120.300 -0.213 0.000 2.395 49 Y HA -0.063 4.486 4.550 -0.001 0.000 0.293 49 Y C 2.844 178.663 175.900 -0.134 0.000 1.123 49 Y CA 1.079 59.089 58.100 -0.149 0.000 1.227 49 Y CB -0.320 38.069 38.460 -0.118 0.000 1.012 49 Y HN 0.176 nan 8.280 nan 0.000 0.552 50 S N -0.141 115.478 115.700 -0.135 0.000 2.370 50 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 50 S C 2.301 176.854 174.600 -0.080 0.000 1.033 50 S CA 1.255 59.333 58.200 -0.203 0.000 1.011 50 S CB -0.495 62.390 63.200 -0.525 0.000 0.852 50 S HN 0.527 nan 8.310 nan 0.000 0.457 51 A N 0.831 123.607 122.820 -0.074 0.000 1.930 51 A HA 0.116 4.436 4.320 -0.001 0.000 0.215 51 A C 2.063 179.638 177.584 -0.014 0.000 1.176 51 A CA 0.888 52.905 52.037 -0.033 0.000 0.632 51 A CB -0.575 18.406 19.000 -0.033 0.000 0.819 51 A HN 0.408 nan 8.150 nan 0.000 0.445 52 L N 0.366 121.574 121.223 -0.025 0.000 1.994 52 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 52 L C 2.101 179.034 176.870 0.106 0.000 1.071 52 L CA 2.543 57.397 54.840 0.023 0.000 0.745 52 L CB -0.799 41.251 42.059 -0.015 0.000 0.892 52 L HN 0.509 nan 8.230 nan 0.000 0.431 53 E N -0.426 119.866 120.200 0.154 0.000 2.110 53 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 53 E C 2.139 178.778 176.600 0.065 0.000 0.988 53 E CA 1.087 57.600 56.400 0.188 0.000 0.804 53 E CB -0.316 29.529 29.700 0.241 0.000 0.745 53 E HN 0.667 nan 8.360 nan 0.000 0.458 54 A N 1.246 124.092 122.820 0.043 0.000 1.969 54 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 54 A C 2.329 179.924 177.584 0.019 0.000 1.169 54 A CA 1.467 53.514 52.037 0.016 0.000 0.635 54 A CB -0.434 18.576 19.000 0.017 0.000 0.810 54 A HN 0.287 nan 8.150 nan 0.000 0.445 55 A N -0.156 122.693 122.820 0.049 0.000 1.897 55 A HA 0.052 4.371 4.320 -0.001 0.000 0.215 55 A C 2.132 179.789 177.584 0.122 0.000 1.181 55 A CA 1.279 53.386 52.037 0.116 0.000 0.620 55 A CB -0.568 18.471 19.000 0.064 0.000 0.821 55 A HN 0.446 nan 8.150 nan 0.000 0.443 56 L N -0.862 120.375 121.223 0.024 0.000 2.012 56 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 56 L C 2.899 179.600 176.870 -0.281 0.000 1.073 56 L CA 1.667 56.461 54.840 -0.078 0.000 0.748 56 L CB -0.520 41.509 42.059 -0.049 0.000 0.891 56 L HN 0.352 nan 8.230 nan 0.000 0.431 57 R N -0.479 119.806 120.500 -0.359 0.000 2.073 57 R HA -0.208 4.131 4.340 -0.001 0.000 0.234 57 R C 2.321 178.518 176.300 -0.172 0.000 1.134 57 R CA 1.424 57.315 56.100 -0.348 0.000 0.952 57 R CB -0.363 29.799 30.300 -0.230 0.000 0.850 57 R HN 0.238 nan 8.270 nan 0.000 0.433 58 Q N 0.540 120.271 119.800 -0.115 0.000 2.135 58 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 58 Q C 0.586 176.405 176.000 -0.301 0.000 0.981 58 Q CA 1.804 57.494 55.803 -0.188 0.000 0.856 58 Q CB -0.105 28.515 28.738 -0.197 0.000 0.902 58 Q HN 0.492 nan 8.270 nan 0.000 0.425 59 H N -1.288 117.743 119.070 -0.066 0.000 2.507 59 H HA 0.350 4.905 4.556 -0.001 0.000 0.294 59 H C 0.768 176.075 175.328 -0.035 0.000 1.064 59 H CA -0.162 55.863 56.048 -0.038 0.000 1.138 59 H CB 0.385 30.136 29.762 -0.020 0.000 1.515 59 H HN 0.149 nan 8.280 nan 0.000 0.547 60 R N 0.824 121.316 120.500 -0.013 0.000 2.285 60 R HA -0.098 4.241 4.340 -0.001 0.000 0.213 60 R C 1.079 177.384 176.300 0.008 0.000 1.068 60 R CA 1.135 57.233 56.100 -0.004 0.000 1.004 60 R CB 0.100 30.381 30.300 -0.031 0.000 0.873 60 R HN 0.584 nan 8.270 nan 0.000 0.467 61 D N -0.155 120.242 120.400 -0.006 0.000 2.350 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.216 61 D C 0.259 176.574 176.300 0.024 0.000 0.968 61 D CA 0.509 54.510 54.000 0.001 0.000 0.894 61 D CB -0.290 40.499 40.800 -0.018 0.000 0.909 61 D HN -0.024 nan 8.370 nan 0.000 0.520 62 N N 1.483 120.211 118.700 0.048 0.000 2.422 62 N HA -0.032 4.707 4.740 -0.001 0.000 0.266 62 N C 1.041 176.581 175.510 0.049 0.000 1.007 62 N CA -0.176 52.909 53.050 0.058 0.000 0.941 62 N CB 1.591 40.132 38.487 0.089 0.000 1.115 62 N HN 0.275 nan 8.380 nan 0.000 0.492 63 E N 4.687 124.909 120.200 0.037 0.000 2.150 63 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 63 E C 1.084 177.705 176.600 0.036 0.000 0.985 63 E CA 0.721 57.139 56.400 0.030 0.000 0.814 63 E CB 0.029 29.742 29.700 0.021 0.000 0.752 63 E HN 0.501 nan 8.360 nan 0.000 0.466 64 I N 1.599 122.194 120.570 0.041 0.000 2.179 64 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 64 I C 2.544 178.703 176.117 0.069 0.000 1.088 64 I CA 0.963 62.292 61.300 0.047 0.000 1.357 64 I CB -0.916 37.111 38.000 0.045 0.000 1.051 64 I HN 0.237 nan 8.210 nan 0.000 0.409 65 I N 1.316 121.934 120.570 0.079 0.000 2.315 65 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 65 I C 2.761 178.947 176.117 0.115 0.000 1.117 65 I CA 1.507 62.871 61.300 0.106 0.000 1.404 65 I CB -1.337 36.725 38.000 0.103 0.000 1.071 65 I HN 0.274 nan 8.210 nan 0.000 0.419 66 S N 1.528 117.276 115.700 0.081 0.000 2.399 66 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 66 S C 2.195 176.831 174.600 0.061 0.000 1.022 66 S CA 0.944 59.193 58.200 0.081 0.000 0.983 66 S CB -0.529 62.699 63.200 0.046 0.000 0.803 66 S HN 0.419 nan 8.310 nan 0.000 0.480 67 A N 1.228 124.074 122.820 0.043 0.000 1.930 67 A HA 0.236 4.556 4.320 -0.001 0.000 0.215 67 A C 2.051 179.655 177.584 0.034 0.000 1.176 67 A CA 0.976 53.017 52.037 0.005 0.000 0.632 67 A CB -0.572 18.437 19.000 0.016 0.000 0.819 67 A HN 0.461 nan 8.150 nan 0.000 0.445 68 I N -1.788 118.857 120.570 0.125 0.000 3.251 68 I HA 0.053 4.222 4.170 -0.001 0.000 0.277 68 I C 0.368 176.740 176.117 0.426 0.000 1.268 68 I CA -0.284 61.164 61.300 0.246 0.000 1.449 68 I CB -0.469 37.653 38.000 0.204 0.000 1.083 68 I HN 0.368 nan 8.210 nan 0.000 0.464 69 Y N 1.350 121.733 120.300 0.138 0.000 2.531 69 Y HA 0.241 4.791 4.550 -0.001 0.000 0.347 69 Y C -0.896 175.015 175.900 0.019 0.000 1.024 69 Y CA -0.653 57.533 58.100 0.143 0.000 1.306 69 Y CB -0.275 38.232 38.460 0.078 0.000 1.149 69 Y HN -0.036 nan 8.280 nan 0.000 0.527 70 F N 9.215 129.065 119.950 -0.167 0.000 2.325 70 F HA 0.327 4.854 4.527 -0.001 0.000 0.369 70 F C -1.477 174.003 175.800 -0.533 0.000 1.095 70 F CA -2.136 55.718 58.000 -0.244 0.000 1.082 70 F CB 1.284 40.346 39.000 0.104 0.000 1.289 70 F HN 0.471 nan 8.300 nan 0.000 0.462 71 P HA -0.200 nan 4.420 nan 0.000 0.225 71 P C 1.077 178.261 177.300 -0.193 0.000 1.148 71 P CA 1.139 63.939 63.100 -0.499 0.000 0.779 71 P CB 0.041 31.524 31.700 -0.362 0.000 0.780 72 E N 0.325 120.454 120.200 -0.118 0.000 2.409 72 E HA -0.089 4.260 4.350 -0.001 0.000 0.198 72 E C 1.620 178.159 176.600 -0.101 0.000 1.024 72 E CA 0.565 56.918 56.400 -0.079 0.000 0.861 72 E CB -0.768 28.907 29.700 -0.042 0.000 0.788 72 E HN 0.277 nan 8.360 nan 0.000 0.521 73 L N 0.791 121.908 121.223 -0.177 0.000 2.477 73 L HA 0.114 4.454 4.340 -0.001 0.000 0.220 73 L C 0.562 177.365 176.870 -0.112 0.000 1.106 73 L CA -0.211 54.521 54.840 -0.180 0.000 0.851 73 L CB -0.449 41.234 42.059 -0.627 0.000 0.994 73 L HN 0.040 nan 8.230 nan 0.000 0.462 74 N N 1.008 119.649 118.700 -0.099 0.000 2.292 74 N HA -0.072 4.667 4.740 -0.001 0.000 0.258 74 N C 0.683 176.151 175.510 -0.071 0.000 1.261 74 N CA -0.136 52.926 53.050 0.020 0.000 0.845 74 N CB 0.580 39.100 38.487 0.055 0.000 1.064 74 N HN 0.128 nan 8.380 nan 0.000 0.471 75 R N 1.485 121.926 120.500 -0.099 0.000 2.308 75 R HA 0.038 4.377 4.340 -0.001 0.000 0.202 75 R C 1.391 177.559 176.300 -0.221 0.000 0.898 75 R CA 0.343 56.230 56.100 -0.356 0.000 1.046 75 R CB -0.316 29.432 30.300 -0.920 0.000 1.026 75 R HN 0.549 nan 8.270 nan 0.000 0.512 76 T N 1.663 116.180 114.554 -0.063 0.000 2.746 76 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 76 T C 1.025 175.748 174.700 0.038 0.000 1.039 76 T CA 1.571 63.685 62.100 0.022 0.000 1.142 76 T CB -0.070 68.832 68.868 0.057 0.000 0.866 76 T HN 0.139 nan 8.240 nan 0.000 0.444 77 D N 0.833 121.231 120.400 -0.003 0.000 2.144 77 D HA -0.023 4.616 4.640 -0.001 0.000 0.200 77 D C 2.285 178.526 176.300 -0.098 0.000 0.978 77 D CA 0.766 54.756 54.000 -0.016 0.000 0.833 77 D CB -0.090 40.706 40.800 -0.007 0.000 0.961 77 D HN 0.200 nan 8.370 nan 0.000 0.470 78 K N 0.493 120.801 120.400 -0.153 0.000 2.057 78 K HA -0.022 4.297 4.320 -0.001 0.000 0.206 78 K C 2.348 178.815 176.600 -0.222 0.000 1.050 78 K CA 0.283 56.449 56.287 -0.203 0.000 0.935 78 K CB -0.515 31.818 32.500 -0.279 0.000 0.715 78 K HN 0.247 nan 8.250 nan 0.000 0.439 79 L N 0.687 121.778 121.223 -0.220 0.000 2.131 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 79 L C 2.508 179.129 176.870 -0.415 0.000 1.092 79 L CA 1.079 55.780 54.840 -0.231 0.000 0.759 79 L CB -0.532 41.464 42.059 -0.106 0.000 0.903 79 L HN 0.106 nan 8.230 nan 0.000 0.435 80 A N -0.119 122.435 122.820 -0.443 0.000 1.933 80 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 80 A C 2.164 179.339 177.584 -0.681 0.000 1.175 80 A CA 1.701 53.231 52.037 -0.846 0.000 0.628 80 A CB -0.392 18.461 19.000 -0.245 0.000 0.814 80 A HN 0.469 nan 8.150 nan 0.000 0.444 81 E N -0.206 119.790 120.200 -0.340 0.000 2.051 81 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 81 E C 1.522 177.998 176.600 -0.206 0.000 0.991 81 E CA 1.219 57.489 56.400 -0.217 0.000 0.799 81 E CB -0.232 29.380 29.700 -0.147 0.000 0.748 81 E HN 0.521 nan 8.360 nan 0.000 0.449 82 D N 0.693 120.978 120.400 -0.191 0.000 2.117 82 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 82 D C 2.059 178.368 176.300 0.015 0.000 0.987 82 D CA 0.877 54.862 54.000 -0.026 0.000 0.829 82 D CB -0.137 40.716 40.800 0.088 0.000 0.961 82 D HN 0.139 nan 8.370 nan 0.000 0.460 83 L N 0.385 121.448 121.223 -0.268 0.000 2.217 83 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 83 L C 2.401 179.149 176.870 -0.203 0.000 1.107 83 L CA 0.853 55.551 54.840 -0.236 0.000 0.783 83 L CB -0.448 41.207 42.059 -0.672 0.000 0.919 83 L HN -0.024 nan 8.230 nan 0.000 0.442 84 T N -1.203 113.101 114.554 -0.418 0.000 2.788 84 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 84 T C 1.687 176.404 174.700 0.029 0.000 1.044 84 T CA 1.399 63.478 62.100 -0.035 0.000 1.139 84 T CB -0.292 68.564 68.868 -0.022 0.000 0.867 84 T HN 0.320 nan 8.240 nan 0.000 0.454 85 Y N 0.548 120.752 120.300 -0.161 0.000 2.220 85 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 85 Y C 1.766 177.508 175.900 -0.263 0.000 1.129 85 Y CA 0.973 58.919 58.100 -0.257 0.000 1.161 85 Y CB -0.313 37.889 38.460 -0.430 0.000 0.997 85 Y HN 0.240 nan 8.280 nan 0.000 0.522 86 Y N -2.627 117.633 120.300 -0.067 0.000 2.475 86 Y HA -0.042 4.506 4.550 -0.002 0.000 0.289 86 Y C 1.153 176.889 175.900 -0.273 0.000 1.121 86 Y CA 1.067 59.039 58.100 -0.213 0.000 1.257 86 Y CB -0.213 38.166 38.460 -0.136 0.000 1.026 86 Y HN 0.148 nan 8.280 nan 0.000 0.555 87 Y N -1.195 119.153 120.300 0.081 0.000 2.423 87 Y HA 0.451 5.000 4.550 -0.001 0.000 0.257 87 Y C 1.323 177.269 175.900 0.077 0.000 1.087 87 Y CA 0.209 58.366 58.100 0.095 0.000 1.258 87 Y CB 0.896 39.456 38.460 0.166 0.000 1.237 87 Y HN -0.001 nan 8.280 nan 0.000 0.517 88 G N 0.902 109.825 108.800 0.204 0.000 2.610 88 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.304 88 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.304 88 G C -2.113 172.921 174.900 0.223 0.000 1.309 88 G CA -0.428 44.756 45.100 0.140 0.000 0.906 88 G HN -0.062 nan 8.290 nan 0.000 0.521 89 P HA -0.022 nan 4.420 nan 0.000 0.220 89 P C 0.969 178.318 177.300 0.081 0.000 1.148 89 P CA 1.446 64.635 63.100 0.148 0.000 0.803 89 P CB 0.063 31.803 31.700 0.068 0.000 0.782 90 N N -0.079 118.639 118.700 0.030 0.000 2.320 90 N HA 0.008 4.747 4.740 -0.001 0.000 0.237 90 N C 1.358 176.773 175.510 -0.158 0.000 1.129 90 N CA -0.491 52.493 53.050 -0.111 0.000 0.854 90 N CB -0.598 37.848 38.487 -0.068 0.000 1.083 90 N HN 0.195 nan 8.380 nan 0.000 0.504 91 W N -0.399 120.859 121.300 -0.070 0.000 2.308 91 W HA -0.258 4.402 4.660 -0.000 0.000 0.301 91 W C 1.125 177.492 176.519 -0.253 0.000 1.220 91 W CA 0.670 57.920 57.345 -0.159 0.000 1.240 91 W CB -0.760 28.625 29.460 -0.125 0.000 1.142 91 W HN 0.313 nan 8.180 nan 0.000 0.521 92 Q N 0.481 119.574 119.800 -1.179 0.000 2.230 92 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 92 Q C 2.385 178.072 176.000 -0.522 0.000 0.963 92 Q CA 1.239 56.291 55.803 -1.252 0.000 0.866 92 Q CB -0.119 27.691 28.738 -1.546 0.000 0.931 92 Q HN 0.420 nan 8.270 nan 0.000 0.452 93 Q N -0.589 118.979 119.800 -0.388 0.000 2.392 93 Q HA 0.063 4.403 4.340 -0.001 0.000 0.203 93 Q C 1.419 177.335 176.000 -0.139 0.000 0.917 93 Q CA 0.271 55.950 55.803 -0.208 0.000 0.939 93 Q CB 0.591 29.228 28.738 -0.168 0.000 1.063 93 Q HN 0.442 nan 8.270 nan 0.000 0.516 94 I N 0.362 120.833 120.570 -0.164 0.000 2.927 94 I HA 0.001 4.170 4.170 -0.001 0.000 0.268 94 I C 1.290 177.311 176.117 -0.160 0.000 1.153 94 I CA 0.044 61.267 61.300 -0.127 0.000 1.459 94 I CB 0.309 38.243 38.000 -0.109 0.000 1.149 94 I HN 0.090 nan 8.210 nan 0.000 0.443 95 I N -0.391 120.041 120.570 -0.229 0.000 3.138 95 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 95 I C -0.504 175.649 176.117 0.060 0.000 1.148 95 I CA -0.132 61.054 61.300 -0.190 0.000 1.315 95 I CB 0.473 38.367 38.000 -0.177 0.000 1.426 95 I HN 0.127 nan 8.210 nan 0.000 0.615 96 Q N 2.052 121.928 119.800 0.127 0.000 2.353 96 Q HA 0.467 4.806 4.340 -0.001 0.000 0.275 96 Q C -2.691 173.349 176.000 0.067 0.000 1.029 96 Q CA -1.775 54.075 55.803 0.079 0.000 0.848 96 Q CB 2.441 31.189 28.738 0.016 0.000 1.390 96 Q HN 0.536 nan 8.270 nan 0.000 0.401 97 P HA 0.055 nan 4.420 nan 0.000 0.284 97 P C -0.268 176.984 177.300 -0.080 0.000 1.253 97 P CA -0.195 62.802 63.100 -0.172 0.000 0.800 97 P CB 0.837 32.234 31.700 -0.504 0.000 0.961 98 T N 0.387 114.928 114.554 -0.023 0.000 2.726 98 T HA 0.183 4.533 4.350 -0.001 0.000 0.294 98 T C -1.751 172.934 174.700 -0.026 0.000 1.013 98 T CA -1.272 60.818 62.100 -0.017 0.000 0.996 98 T CB -0.480 68.386 68.868 -0.002 0.000 1.016 98 T HN 0.140 nan 8.240 nan 0.000 0.529 99 P HA 0.076 nan 4.420 nan 0.000 0.217 99 P C 1.416 178.719 177.300 0.006 0.000 1.150 99 P CA 0.684 63.779 63.100 -0.009 0.000 0.832 99 P CB -0.208 31.494 31.700 0.002 0.000 0.787 100 C N -1.099 118.214 119.300 0.022 0.000 2.464 100 C HA 0.150 4.610 4.460 -0.001 0.000 0.278 100 C C 2.801 177.827 174.990 0.059 0.000 1.375 100 C CA 0.772 59.815 59.018 0.042 0.000 1.761 100 C CB -1.729 26.047 27.740 0.060 0.000 1.944 100 C HN 0.217 nan 8.230 nan 0.000 0.509 101 A N 1.057 123.899 122.820 0.038 0.000 1.969 101 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 101 A C 2.155 179.751 177.584 0.019 0.000 1.169 101 A CA 1.412 53.472 52.037 0.039 0.000 0.635 101 A CB -0.365 18.639 19.000 0.007 0.000 0.810 101 A HN 0.685 nan 8.150 nan 0.000 0.445 102 K N -0.242 120.143 120.400 -0.025 0.000 2.026 102 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 102 K C 1.784 178.389 176.600 0.009 0.000 1.048 102 K CA 1.372 57.635 56.287 -0.040 0.000 0.929 102 K CB -0.355 32.110 32.500 -0.060 0.000 0.713 102 K HN 0.377 nan 8.250 nan 0.000 0.439 103 I N 0.561 121.145 120.570 0.023 0.000 2.194 103 I HA -0.311 3.858 4.170 -0.001 0.000 0.246 103 I C 2.361 178.496 176.117 0.030 0.000 1.093 103 I CA 1.618 62.934 61.300 0.026 0.000 1.355 103 I CB -0.843 37.171 38.000 0.024 0.000 1.046 103 I HN 0.181 nan 8.210 nan 0.000 0.413 104 Y N 1.601 121.864 120.300 -0.063 0.000 2.114 104 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 104 Y C 2.656 178.493 175.900 -0.105 0.000 1.143 104 Y CA 1.400 59.442 58.100 -0.097 0.000 1.135 104 Y CB -0.612 37.785 38.460 -0.106 0.000 0.980 104 Y HN -0.123 nan 8.280 nan 0.000 0.499 105 V N 0.262 120.281 119.914 0.176 0.000 2.407 105 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 105 V C 2.009 178.121 176.094 0.030 0.000 1.055 105 V CA 2.179 64.521 62.300 0.070 0.000 1.049 105 V CB -0.565 31.271 31.823 0.022 0.000 0.662 105 V HN 0.364 nan 8.190 nan 0.000 0.455 106 D N -0.370 120.043 120.400 0.022 0.000 2.183 106 D HA -0.135 4.504 4.640 -0.001 0.000 0.203 106 D C 2.313 178.613 176.300 0.000 0.000 0.969 106 D CA 0.935 54.940 54.000 0.008 0.000 0.842 106 D CB -0.134 40.671 40.800 0.008 0.000 0.957 106 D HN 0.256 nan 8.370 nan 0.000 0.484 107 R N 0.978 121.474 120.500 -0.006 0.000 2.073 107 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 107 R C 2.331 178.583 176.300 -0.079 0.000 1.134 107 R CA 0.999 57.087 56.100 -0.020 0.000 0.952 107 R CB -0.793 29.480 30.300 -0.045 0.000 0.850 107 R HN 0.156 nan 8.270 nan 0.000 0.433 108 L N 0.227 121.378 121.223 -0.120 0.000 2.042 108 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 108 L C 2.388 179.206 176.870 -0.087 0.000 1.076 108 L CA 1.828 56.568 54.840 -0.166 0.000 0.749 108 L CB -0.418 41.562 42.059 -0.132 0.000 0.893 108 L HN 0.210 nan 8.230 nan 0.000 0.432 109 K N -0.830 119.545 120.400 -0.042 0.000 2.148 109 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 109 K C 2.096 178.683 176.600 -0.021 0.000 1.050 109 K CA 1.488 57.763 56.287 -0.020 0.000 0.942 109 K CB -0.170 32.329 32.500 -0.001 0.000 0.724 109 K HN 0.258 nan 8.250 nan 0.000 0.446 110 T N 2.202 116.743 114.554 -0.021 0.000 2.674 110 T HA -0.124 4.225 4.350 -0.001 0.000 0.265 110 T C 1.933 176.616 174.700 -0.029 0.000 1.039 110 T CA 1.643 63.735 62.100 -0.014 0.000 1.150 110 T CB -0.251 68.616 68.868 -0.001 0.000 0.864 110 T HN 0.363 nan 8.240 nan 0.000 0.427 111 I N 0.376 120.922 120.570 -0.040 0.000 2.394 111 I HA 0.053 4.222 4.170 -0.001 0.000 0.251 111 I C 2.683 178.737 176.117 -0.106 0.000 1.136 111 I CA 1.246 62.519 61.300 -0.044 0.000 1.425 111 I CB -0.711 37.282 38.000 -0.011 0.000 1.079 111 I HN 0.117 nan 8.210 nan 0.000 0.425 112 A N 1.378 124.110 122.820 -0.147 0.000 2.024 112 A HA 0.016 4.335 4.320 -0.001 0.000 0.220 112 A C 2.450 179.804 177.584 -0.384 0.000 1.164 112 A CA 2.000 53.844 52.037 -0.322 0.000 0.643 112 A CB -0.701 18.182 19.000 -0.196 0.000 0.806 112 A HN 0.643 nan 8.150 nan 0.000 0.451 113 A N -2.380 120.372 122.820 -0.114 0.000 2.014 113 A HA 0.287 4.607 4.320 -0.001 0.000 0.210 113 A C 2.218 179.799 177.584 -0.006 0.000 1.188 113 A CA 1.406 53.443 52.037 -0.000 0.000 0.731 113 A CB -0.161 18.860 19.000 0.035 0.000 0.858 113 A HN 0.374 nan 8.150 nan 0.000 0.464 114 S N -0.977 114.705 115.700 -0.030 0.000 2.499 114 S HA 0.148 4.618 4.470 -0.001 0.000 0.225 114 S C 0.260 174.850 174.600 -0.016 0.000 1.050 114 S CA 0.215 58.407 58.200 -0.013 0.000 0.928 114 S CB 0.172 63.368 63.200 -0.008 0.000 0.803 114 S HN 0.596 nan 8.310 nan 0.000 0.506 115 E N 0.492 120.672 120.200 -0.033 0.000 3.554 115 E HA 0.127 4.476 4.350 -0.001 0.000 0.286 115 E C -2.435 174.145 176.600 -0.034 0.000 1.173 115 E CA -0.890 55.499 56.400 -0.018 0.000 1.117 115 E CB 1.427 31.127 29.700 0.001 0.000 1.323 115 E HN 0.164 nan 8.360 nan 0.000 0.394 116 P HA -0.224 nan 4.420 nan 0.000 0.222 116 P C 1.283 178.570 177.300 -0.022 0.000 1.147 116 P CA 1.107 64.136 63.100 -0.117 0.000 0.790 116 P CB 0.270 31.843 31.700 -0.211 0.000 0.780 117 E N 0.902 121.108 120.200 0.009 0.000 2.267 117 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 117 E C 1.840 178.479 176.600 0.064 0.000 0.998 117 E CA 0.873 57.297 56.400 0.040 0.000 0.830 117 E CB -1.349 28.371 29.700 0.034 0.000 0.751 117 E HN 0.328 nan 8.360 nan 0.000 0.491 118 L N 0.449 121.711 121.223 0.065 0.000 2.465 118 L HA -0.020 4.319 4.340 -0.001 0.000 0.224 118 L C 2.523 179.507 176.870 0.191 0.000 1.145 118 L CA 0.269 55.176 54.840 0.112 0.000 0.834 118 L CB -0.404 41.722 42.059 0.112 0.000 0.944 118 L HN 0.082 nan 8.230 nan 0.000 0.451 119 L N -0.308 121.004 121.223 0.148 0.000 2.191 119 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 119 L C 2.400 179.419 176.870 0.247 0.000 1.103 119 L CA 1.189 56.142 54.840 0.188 0.000 0.769 119 L CB -0.356 41.765 42.059 0.103 0.000 0.908 119 L HN 0.243 nan 8.230 nan 0.000 0.438 120 I N -0.055 120.633 120.570 0.198 0.000 2.208 120 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 120 I C 2.777 179.037 176.117 0.237 0.000 1.097 120 I CA 1.288 62.716 61.300 0.213 0.000 1.363 120 I CB -0.463 37.620 38.000 0.138 0.000 1.051 120 I HN 0.220 nan 8.210 nan 0.000 0.413 121 A N -0.074 122.851 122.820 0.175 0.000 1.940 121 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 121 A C 2.193 179.816 177.584 0.064 0.000 1.176 121 A CA 1.680 53.781 52.037 0.105 0.000 0.631 121 A CB -0.876 18.122 19.000 -0.004 0.000 0.814 121 A HN 0.482 nan 8.150 nan 0.000 0.446 122 H N -1.574 117.579 119.070 0.139 0.000 2.415 122 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 122 H C 2.394 177.754 175.328 0.053 0.000 1.048 122 H CA 1.273 57.365 56.048 0.074 0.000 1.365 122 H CB -0.315 29.488 29.762 0.068 0.000 1.421 122 H HN 0.549 nan 8.280 nan 0.000 0.533 123 C N 1.028 120.508 119.300 0.300 0.000 2.398 123 C HA -0.216 4.243 4.460 -0.001 0.000 0.276 123 C C 2.690 177.911 174.990 0.384 0.000 1.222 123 C CA 1.249 60.518 59.018 0.418 0.000 1.746 123 C CB -1.315 26.787 27.740 0.603 0.000 2.039 123 C HN 0.589 nan 8.230 nan 0.000 0.470 124 Y N 1.945 122.407 120.300 0.270 0.000 2.089 124 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 124 Y C 2.608 178.553 175.900 0.074 0.000 1.139 124 Y CA 2.421 60.661 58.100 0.234 0.000 1.123 124 Y CB -0.958 37.614 38.460 0.186 0.000 0.980 124 Y HN 0.256 nan 8.280 nan 0.000 0.493 125 T N 1.351 115.821 114.554 -0.140 0.000 2.788 125 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 125 T C 1.878 176.339 174.700 -0.397 0.000 1.044 125 T CA 1.483 63.312 62.100 -0.451 0.000 1.139 125 T CB -0.091 68.489 68.868 -0.480 0.000 0.867 125 T HN 0.199 nan 8.240 nan 0.000 0.454 126 R N 0.020 120.355 120.500 -0.275 0.000 2.048 126 R HA 0.151 4.490 4.340 -0.001 0.000 0.221 126 R C 2.265 178.496 176.300 -0.116 0.000 1.174 126 R CA 1.157 57.105 56.100 -0.253 0.000 0.971 126 R CB -1.136 28.895 30.300 -0.448 0.000 0.863 126 R HN 0.440 nan 8.270 nan 0.000 0.439 127 Y N 1.257 121.586 120.300 0.048 0.000 2.200 127 Y HA -0.012 4.537 4.550 -0.002 0.000 0.290 127 Y C 2.366 178.177 175.900 -0.149 0.000 1.137 127 Y CA 0.774 58.876 58.100 0.004 0.000 1.163 127 Y CB -0.606 37.830 38.460 -0.040 0.000 0.988 127 Y HN -0.074 nan 8.280 nan 0.000 0.518 128 L N -0.983 120.182 121.223 -0.097 0.000 2.275 128 L HA -0.115 4.225 4.340 -0.001 0.000 0.215 128 L C 2.448 179.254 176.870 -0.107 0.000 1.119 128 L CA 1.146 55.884 54.840 -0.170 0.000 0.790 128 L CB -0.892 41.024 42.059 -0.238 0.000 0.919 128 L HN 0.356 nan 8.230 nan 0.000 0.443 129 G N -0.565 108.181 108.800 -0.091 0.000 2.408 129 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 129 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 129 G C 1.089 176.035 174.900 0.076 0.000 1.156 129 G CA 0.348 45.447 45.100 -0.002 0.000 0.793 129 G HN 0.281 nan 8.290 nan 0.000 0.535 130 D N 0.713 121.188 120.400 0.125 0.000 2.178 130 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 130 D C 2.279 178.712 176.300 0.221 0.000 0.980 130 D CA 0.570 54.734 54.000 0.273 0.000 0.842 130 D CB -0.090 40.955 40.800 0.409 0.000 0.948 130 D HN 0.304 nan 8.370 nan 0.000 0.472 131 L N -0.086 121.140 121.223 0.007 0.000 2.591 131 L HA 0.079 4.418 4.340 -0.001 0.000 0.228 131 L C 1.431 178.275 176.870 -0.043 0.000 1.133 131 L CA 0.058 54.822 54.840 -0.126 0.000 0.880 131 L CB 0.236 42.107 42.059 -0.313 0.000 1.033 131 L HN -0.112 nan 8.230 nan 0.000 0.450 132 S N -0.880 114.824 115.700 0.005 0.000 3.375 132 S HA 0.219 4.688 4.470 -0.001 0.000 0.178 132 S C 1.751 176.360 174.600 0.016 0.000 0.868 132 S CA 0.253 58.456 58.200 0.006 0.000 1.129 132 S CB -0.678 62.527 63.200 0.009 0.000 1.035 132 S HN 0.248 nan 8.310 nan 0.000 0.840 133 G N 1.288 110.111 108.800 0.039 0.000 2.505 133 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 133 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 133 G C 1.344 176.221 174.900 -0.039 0.000 1.145 133 G CA 1.291 46.398 45.100 0.013 0.000 0.761 133 G HN 0.623 nan 8.290 nan 0.000 0.571 134 G N -0.495 108.321 108.800 0.028 0.000 2.470 134 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.220 134 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.220 134 G C 1.757 176.589 174.900 -0.113 0.000 1.121 134 G CA 0.842 45.947 45.100 0.008 0.000 0.766 134 G HN 0.399 nan 8.290 nan 0.000 0.553 135 Q N 0.559 120.352 119.800 -0.011 0.000 2.311 135 Q HA 0.075 4.415 4.340 -0.001 0.000 0.203 135 Q C 2.631 178.579 176.000 -0.087 0.000 0.954 135 Q CA 0.723 56.516 55.803 -0.018 0.000 0.885 135 Q CB -0.002 28.749 28.738 0.021 0.000 0.963 135 Q HN 0.442 nan 8.270 nan 0.000 0.471 136 S N 0.593 116.223 115.700 -0.117 0.000 2.388 136 S HA 0.082 4.551 4.470 -0.001 0.000 0.223 136 S C 2.038 176.509 174.600 -0.216 0.000 1.034 136 S CA 0.196 58.315 58.200 -0.135 0.000 0.963 136 S CB 0.015 63.149 63.200 -0.110 0.000 0.827 136 S HN 0.258 nan 8.310 nan 0.000 0.481 137 L N 1.822 122.841 121.223 -0.341 0.000 2.042 137 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 137 L C 2.547 179.187 176.870 -0.384 0.000 1.076 137 L CA 1.373 55.914 54.840 -0.498 0.000 0.749 137 L CB -0.560 41.092 42.059 -0.679 0.000 0.893 137 L HN 0.314 nan 8.230 nan 0.000 0.432 138 K N 0.474 120.576 120.400 -0.497 0.000 2.020 138 K HA -0.242 4.077 4.320 -0.001 0.000 0.212 138 K C 1.949 178.474 176.600 -0.125 0.000 1.050 138 K CA 2.028 58.124 56.287 -0.319 0.000 0.929 138 K CB -0.069 32.328 32.500 -0.173 0.000 0.714 138 K HN 0.295 nan 8.250 nan 0.000 0.443 139 N N 0.831 119.469 118.700 -0.104 0.000 2.166 139 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 139 N C 1.926 177.409 175.510 -0.045 0.000 1.019 139 N CA 1.387 54.402 53.050 -0.059 0.000 0.856 139 N CB -0.230 38.227 38.487 -0.052 0.000 0.993 139 N HN 0.308 nan 8.380 nan 0.000 0.426 140 I N 0.732 121.275 120.570 -0.045 0.000 2.252 140 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 140 I C 1.986 178.110 176.117 0.011 0.000 1.102 140 I CA 0.737 62.043 61.300 0.010 0.000 1.385 140 I CB -0.140 37.899 38.000 0.065 0.000 1.064 140 I HN 0.011 nan 8.210 nan 0.000 0.414 141 I N 0.481 121.049 120.570 -0.003 0.000 2.179 141 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 141 I C 2.712 178.774 176.117 -0.093 0.000 1.088 141 I CA 1.442 62.660 61.300 -0.136 0.000 1.357 141 I CB -0.410 37.459 38.000 -0.218 0.000 1.051 141 I HN 0.125 nan 8.210 nan 0.000 0.409 142 R N -0.041 120.432 120.500 -0.046 0.000 2.081 142 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 142 R C 2.519 178.805 176.300 -0.023 0.000 1.131 142 R CA 1.736 57.821 56.100 -0.024 0.000 0.960 142 R CB -0.590 29.700 30.300 -0.018 0.000 0.856 142 R HN 0.325 nan 8.270 nan 0.000 0.436 143 S N 0.516 116.200 115.700 -0.025 0.000 2.357 143 S HA -0.052 4.417 4.470 -0.001 0.000 0.221 143 S C 2.125 176.711 174.600 -0.023 0.000 1.031 143 S CA 0.921 59.110 58.200 -0.020 0.000 0.982 143 S CB -0.077 63.113 63.200 -0.017 0.000 0.853 143 S HN 0.399 nan 8.310 nan 0.000 0.458 144 A N 1.613 124.412 122.820 -0.035 0.000 1.865 144 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 144 A C 2.091 179.647 177.584 -0.046 0.000 1.191 144 A CA 1.546 53.554 52.037 -0.048 0.000 0.623 144 A CB -0.848 18.105 19.000 -0.077 0.000 0.826 144 A HN 0.585 nan 8.150 nan 0.000 0.444 145 L N -1.007 120.186 121.223 -0.050 0.000 2.591 145 L HA 0.008 4.348 4.340 -0.001 0.000 0.228 145 L C 0.153 177.040 176.870 0.029 0.000 1.133 145 L CA -0.014 54.821 54.840 -0.008 0.000 0.880 145 L CB -0.218 41.850 42.059 0.016 0.000 1.033 145 L HN 0.414 nan 8.230 nan 0.000 0.450 146 Q N 0.850 120.656 119.800 0.010 0.000 2.452 146 Q HA -0.188 4.151 4.340 -0.001 0.000 0.318 146 Q C -0.253 175.766 176.000 0.032 0.000 1.386 146 Q CA 0.831 56.643 55.803 0.016 0.000 0.872 146 Q CB -1.874 26.873 28.738 0.016 0.000 1.151 146 Q HN 0.484 nan 8.270 nan 0.000 0.417 147 L N 1.389 122.628 121.223 0.026 0.000 2.436 147 L HA 0.319 4.658 4.340 -0.001 0.000 0.265 147 L C -1.193 175.666 176.870 -0.019 0.000 1.168 147 L CA -1.456 53.394 54.840 0.015 0.000 0.815 147 L CB 0.083 42.130 42.059 -0.020 0.000 1.109 147 L HN 0.047 nan 8.230 nan 0.000 0.462 148 P HA 0.133 nan 4.420 nan 0.000 0.281 148 P C -0.866 176.386 177.300 -0.079 0.000 1.249 148 P CA -0.694 62.380 63.100 -0.043 0.000 0.810 148 P CB 0.657 32.341 31.700 -0.026 0.000 1.008 149 E N 0.872 121.039 120.200 -0.056 0.000 2.966 149 E HA 0.022 4.371 4.350 -0.001 0.000 0.254 149 E C 1.425 177.974 176.600 -0.085 0.000 0.923 149 E CA 1.849 58.214 56.400 -0.059 0.000 0.960 149 E CB -0.606 29.070 29.700 -0.040 0.000 0.901 149 E HN 0.845 nan 8.360 nan 0.000 0.525 150 G N 3.363 112.105 108.800 -0.096 0.000 2.157 150 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.239 150 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.239 150 G C 0.057 174.854 174.900 -0.171 0.000 0.982 150 G CA 0.128 45.164 45.100 -0.106 0.000 0.650 150 G HN 0.454 nan 8.290 nan 0.000 0.527 151 E N -0.718 119.321 120.200 -0.268 0.000 2.266 151 E HA 0.537 4.886 4.350 -0.001 0.000 0.268 151 E C 0.849 177.103 176.600 -0.577 0.000 0.879 151 E CA -0.072 56.016 56.400 -0.520 0.000 0.762 151 E CB 1.311 30.554 29.700 -0.762 0.000 1.199 151 E HN 1.237 nan 8.360 nan 0.000 0.422 152 G N 2.054 110.501 108.800 -0.589 0.000 2.175 152 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 152 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 152 G C 0.548 175.567 174.900 0.199 0.000 0.982 152 G CA 0.658 45.582 45.100 -0.293 0.000 0.641 152 G HN 0.556 nan 8.290 nan 0.000 0.527 153 T N -3.234 111.380 114.554 0.100 0.000 3.487 153 T HA 0.703 5.053 4.350 -0.001 0.000 0.287 153 T C 1.707 176.470 174.700 0.104 0.000 1.004 153 T CA 1.013 63.258 62.100 0.243 0.000 0.977 153 T CB 0.751 69.769 68.868 0.250 0.000 1.180 153 T HN 1.334 nan 8.240 nan 0.000 0.490 154 A N 1.794 124.605 122.820 -0.015 0.000 1.978 154 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 154 A C 2.168 179.611 177.584 -0.235 0.000 1.170 154 A CA 1.867 53.832 52.037 -0.120 0.000 0.636 154 A CB -0.664 18.251 19.000 -0.142 0.000 0.810 154 A HN 0.606 nan 8.150 nan 0.000 0.448 155 M N -1.324 118.107 119.600 -0.282 0.000 2.260 155 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 155 M C 0.738 176.580 176.300 -0.764 0.000 1.066 155 M CA 1.624 56.580 55.300 -0.574 0.000 1.082 155 M CB -0.622 31.574 32.600 -0.674 0.000 1.388 155 M HN 0.393 nan 8.290 nan 0.000 0.419 156 Y N 0.068 120.289 120.300 -0.132 0.000 2.555 156 Y HA 0.434 4.983 4.550 -0.001 0.000 0.259 156 Y C -0.319 175.525 175.900 -0.094 0.000 1.179 156 Y CA -0.594 57.465 58.100 -0.067 0.000 1.230 156 Y CB -0.233 38.258 38.460 0.052 0.000 1.146 156 Y HN 0.254 nan 8.280 nan 0.000 0.526 157 E N 0.390 120.462 120.200 -0.214 0.000 2.145 157 E HA 0.383 4.732 4.350 -0.001 0.000 0.270 157 E C -1.462 174.924 176.600 -0.357 0.000 0.906 157 E CA -0.576 55.736 56.400 -0.147 0.000 0.761 157 E CB 1.084 30.726 29.700 -0.098 0.000 1.116 157 E HN 0.021 nan 8.360 nan 0.000 0.408 158 F N 2.276 122.178 119.950 -0.080 0.000 2.375 158 F HA 0.193 4.719 4.527 -0.001 0.000 0.361 158 F C 1.014 176.751 175.800 -0.104 0.000 1.117 158 F CA -0.647 57.279 58.000 -0.123 0.000 1.037 158 F CB 1.306 40.204 39.000 -0.170 0.000 1.192 158 F HN 0.421 nan 8.300 nan 0.000 0.452 159 D N 0.508 120.918 120.400 0.016 0.000 2.144 159 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 159 D C 2.205 178.510 176.300 0.008 0.000 0.984 159 D CA 1.738 55.736 54.000 -0.004 0.000 0.834 159 D CB -0.073 40.711 40.800 -0.027 0.000 0.955 159 D HN 0.472 nan 8.370 nan 0.000 0.465 160 S N -0.451 115.252 115.700 0.006 0.000 2.561 160 S HA 0.010 4.480 4.470 -0.001 0.000 0.225 160 S C 1.056 175.648 174.600 -0.013 0.000 0.977 160 S CA 0.083 58.280 58.200 -0.006 0.000 0.926 160 S CB -0.151 63.037 63.200 -0.019 0.000 0.769 160 S HN 0.168 nan 8.310 nan 0.000 0.533 161 L N 1.645 122.862 121.223 -0.009 0.000 2.637 161 L HA 0.394 4.733 4.340 -0.001 0.000 0.241 161 L C -2.030 174.847 176.870 0.013 0.000 1.398 161 L CA -1.517 53.307 54.840 -0.028 0.000 0.895 161 L CB 1.343 43.318 42.059 -0.140 0.000 1.183 161 L HN 0.009 nan 8.230 nan 0.000 0.497 162 P HA -0.056 nan 4.420 nan 0.000 0.222 162 P C 0.737 178.049 177.300 0.019 0.000 1.153 162 P CA 0.946 64.060 63.100 0.023 0.000 0.798 162 P CB 0.038 31.747 31.700 0.014 0.000 0.796 163 T N -4.703 109.857 114.554 0.012 0.000 2.952 163 T HA 0.425 4.774 4.350 -0.001 0.000 0.286 163 T C -2.154 172.548 174.700 0.004 0.000 1.024 163 T CA -2.248 59.858 62.100 0.008 0.000 1.029 163 T CB 1.881 70.753 68.868 0.007 0.000 1.094 163 T HN -0.281 nan 8.240 nan 0.000 0.515 164 P HA 0.039 nan 4.420 nan 0.000 0.216 164 P C 1.793 179.091 177.300 -0.002 0.000 1.150 164 P CA 1.219 64.317 63.100 -0.002 0.000 0.837 164 P CB -0.372 31.327 31.700 -0.002 0.000 0.786 165 G N -0.115 108.686 108.800 0.002 0.000 2.418 165 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 165 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 165 G C 1.280 176.187 174.900 0.011 0.000 1.158 165 G CA 0.819 45.922 45.100 0.006 0.000 0.771 165 G HN 0.181 nan 8.290 nan 0.000 0.545 166 D N 0.347 120.754 120.400 0.011 0.000 2.144 166 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 166 D C 2.680 178.993 176.300 0.021 0.000 0.978 166 D CA 0.534 54.546 54.000 0.020 0.000 0.833 166 D CB -0.101 40.707 40.800 0.012 0.000 0.961 166 D HN 0.281 nan 8.370 nan 0.000 0.470 167 R N 0.464 120.956 120.500 -0.014 0.000 2.062 167 R HA 0.047 4.386 4.340 -0.001 0.000 0.229 167 R C 2.468 178.770 176.300 0.003 0.000 1.128 167 R CA 0.615 56.689 56.100 -0.044 0.000 0.960 167 R CB -0.024 30.226 30.300 -0.083 0.000 0.855 167 R HN 0.103 nan 8.270 nan 0.000 0.432 168 R N 0.754 121.254 120.500 0.001 0.000 2.096 168 R HA -0.199 4.141 4.340 -0.001 0.000 0.240 168 R C 2.336 178.644 176.300 0.013 0.000 1.139 168 R CA 1.766 57.868 56.100 0.004 0.000 0.952 168 R CB -0.251 30.049 30.300 0.001 0.000 0.854 168 R HN 0.389 nan 8.270 nan 0.000 0.436 169 Q N -0.727 119.087 119.800 0.023 0.000 2.230 169 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 169 Q C 1.863 177.866 176.000 0.005 0.000 0.963 169 Q CA 1.025 56.837 55.803 0.014 0.000 0.866 169 Q CB -0.087 28.665 28.738 0.023 0.000 0.931 169 Q HN 0.274 nan 8.270 nan 0.000 0.452 170 F N 1.964 121.863 119.950 -0.084 0.000 2.075 170 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 170 F C 2.011 177.740 175.800 -0.117 0.000 1.113 170 F CA 1.486 59.410 58.000 -0.126 0.000 1.218 170 F CB 0.060 38.939 39.000 -0.202 0.000 0.984 170 F HN -0.161 nan 8.300 nan 0.000 0.472 171 K N 0.233 120.640 120.400 0.013 0.000 2.044 171 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 171 K C 1.921 178.487 176.600 -0.057 0.000 1.049 171 K CA 2.187 58.457 56.287 -0.028 0.000 0.927 171 K CB -0.416 32.087 32.500 0.006 0.000 0.713 171 K HN 0.442 nan 8.250 nan 0.000 0.443 172 E N 0.718 120.884 120.200 -0.057 0.000 2.049 172 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 172 E C 2.099 178.642 176.600 -0.096 0.000 1.007 172 E CA 1.786 58.156 56.400 -0.051 0.000 0.809 172 E CB -0.460 29.220 29.700 -0.034 0.000 0.749 172 E HN 0.459 nan 8.360 nan 0.000 0.450 173 I N -1.709 118.752 120.570 -0.181 0.000 2.546 173 I HA -0.179 3.990 4.170 -0.001 0.000 0.255 173 I C 2.269 178.219 176.117 -0.277 0.000 1.163 173 I CA 1.175 62.349 61.300 -0.210 0.000 1.457 173 I CB -0.454 37.420 38.000 -0.211 0.000 1.092 173 I HN 0.011 nan 8.210 nan 0.000 0.434 174 Y N 1.756 121.711 120.300 -0.577 0.000 2.242 174 Y HA -0.057 4.492 4.550 -0.001 0.000 0.291 174 Y C 2.663 178.455 175.900 -0.180 0.000 1.137 174 Y CA 1.487 59.281 58.100 -0.511 0.000 1.181 174 Y CB -0.092 38.000 38.460 -0.615 0.000 0.989 174 Y HN 0.021 nan 8.280 nan 0.000 0.527 175 R N 0.026 120.534 120.500 0.014 0.000 2.081 175 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 175 R C 1.768 178.038 176.300 -0.049 0.000 1.131 175 R CA 1.557 57.670 56.100 0.023 0.000 0.960 175 R CB -0.389 29.941 30.300 0.051 0.000 0.856 175 R HN 0.407 nan 8.270 nan 0.000 0.436 176 D N 0.327 120.689 120.400 -0.064 0.000 2.123 176 D HA -0.130 4.509 4.640 -0.001 0.000 0.196 176 D C 1.978 178.237 176.300 -0.069 0.000 0.992 176 D CA 1.133 55.099 54.000 -0.056 0.000 0.833 176 D CB -0.133 40.639 40.800 -0.047 0.000 0.954 176 D HN 0.022 nan 8.370 nan 0.000 0.455 177 V N 1.317 121.164 119.914 -0.112 0.000 2.407 177 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 177 V C 2.666 178.691 176.094 -0.115 0.000 1.055 177 V CA 1.002 63.247 62.300 -0.092 0.000 1.049 177 V CB -0.428 31.360 31.823 -0.058 0.000 0.662 177 V HN 0.190 nan 8.190 nan 0.000 0.455 178 L N 0.185 121.303 121.223 -0.173 0.000 2.012 178 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 178 L C 2.375 179.210 176.870 -0.058 0.000 1.073 178 L CA 1.605 56.376 54.840 -0.116 0.000 0.748 178 L CB -0.747 41.254 42.059 -0.098 0.000 0.891 178 L HN 0.374 nan 8.230 nan 0.000 0.431 179 N N -0.452 118.220 118.700 -0.048 0.000 2.381 179 N HA -0.133 4.607 4.740 -0.001 0.000 0.182 179 N C 2.040 177.537 175.510 -0.020 0.000 1.025 179 N CA 1.443 54.477 53.050 -0.027 0.000 0.888 179 N CB -0.184 38.292 38.487 -0.019 0.000 0.965 179 N HN 0.374 nan 8.380 nan 0.000 0.438 180 S N 0.109 115.794 115.700 -0.024 0.000 2.496 180 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 180 S C 0.823 175.418 174.600 -0.008 0.000 0.996 180 S CA -0.204 57.988 58.200 -0.013 0.000 0.927 180 S CB -0.328 62.866 63.200 -0.011 0.000 0.774 180 S HN 0.145 nan 8.310 nan 0.000 0.524 181 L N 3.071 124.288 121.223 -0.011 0.000 2.540 181 L HA 0.211 4.550 4.340 -0.001 0.000 0.276 181 L C -1.959 174.912 176.870 0.001 0.000 1.212 181 L CA -1.275 53.564 54.840 -0.001 0.000 0.893 181 L CB -0.176 41.883 42.059 -0.000 0.000 1.138 181 L HN 0.147 nan 8.230 nan 0.000 0.491 182 P HA 0.177 nan 4.420 nan 0.000 0.226 182 P C -0.633 176.671 177.300 0.006 0.000 1.783 182 P CA 0.166 63.269 63.100 0.005 0.000 0.980 182 P CB -0.108 31.596 31.700 0.007 0.000 1.967 183 L N 1.499 122.725 121.223 0.005 0.000 2.334 183 L HA 0.368 4.708 4.340 -0.001 0.000 0.275 183 L C 0.898 177.770 176.870 0.004 0.000 1.036 183 L CA -1.023 53.821 54.840 0.006 0.000 0.807 183 L CB 1.116 43.178 42.059 0.005 0.000 1.231 183 L HN 0.074 nan 8.230 nan 0.000 0.438 184 D N -0.369 120.034 120.400 0.005 0.000 2.423 184 D HA 0.031 4.670 4.640 -0.001 0.000 0.255 184 D C 0.742 177.044 176.300 0.003 0.000 1.174 184 D CA -0.605 53.397 54.000 0.003 0.000 1.008 184 D CB 0.757 41.560 40.800 0.004 0.000 1.101 184 D HN 0.612 nan 8.370 nan 0.000 0.516 185 E N -0.415 119.787 120.200 0.002 0.000 2.085 185 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 185 E C 1.897 178.498 176.600 0.002 0.000 0.994 185 E CA 1.380 57.781 56.400 0.002 0.000 0.801 185 E CB -0.251 29.450 29.700 0.002 0.000 0.743 185 E HN 0.556 nan 8.360 nan 0.000 0.453 186 A N 0.101 122.923 122.820 0.003 0.000 1.898 186 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 186 A C 2.370 179.957 177.584 0.004 0.000 1.181 186 A CA 1.833 53.872 52.037 0.003 0.000 0.620 186 A CB -0.833 18.169 19.000 0.002 0.000 0.819 186 A HN 0.310 nan 8.150 nan 0.000 0.442 187 T N 0.576 115.133 114.554 0.005 0.000 2.652 187 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 187 T C 1.800 176.504 174.700 0.007 0.000 1.039 187 T CA 1.599 63.704 62.100 0.008 0.000 1.153 187 T CB -0.461 68.413 68.868 0.010 0.000 0.863 187 T HN 0.408 nan 8.240 nan 0.000 0.428 188 I N 1.580 122.151 120.570 0.002 0.000 2.194 188 I HA -0.233 3.936 4.170 -0.001 0.000 0.246 188 I C 2.379 178.494 176.117 -0.004 0.000 1.093 188 I CA 1.059 62.356 61.300 -0.004 0.000 1.355 188 I CB -0.394 37.602 38.000 -0.007 0.000 1.046 188 I HN 0.208 nan 8.210 nan 0.000 0.413 189 N N 0.726 119.427 118.700 0.001 0.000 2.244 189 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 189 N C 1.863 177.378 175.510 0.007 0.000 1.016 189 N CA 1.000 54.052 53.050 0.004 0.000 0.866 189 N CB -0.189 38.300 38.487 0.004 0.000 0.980 189 N HN 0.382 nan 8.380 nan 0.000 0.430 190 R N 0.346 120.851 120.500 0.009 0.000 2.073 190 R HA 0.094 4.434 4.340 -0.001 0.000 0.229 190 R C 2.181 178.495 176.300 0.024 0.000 1.120 190 R CA 0.669 56.778 56.100 0.014 0.000 0.967 190 R CB -0.272 30.037 30.300 0.014 0.000 0.862 190 R HN 0.228 nan 8.270 nan 0.000 0.436 191 I N 0.464 121.046 120.570 0.020 0.000 2.226 191 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 191 I C 2.280 178.404 176.117 0.012 0.000 1.100 191 I CA 1.060 62.374 61.300 0.023 0.000 1.374 191 I CB -0.192 37.816 38.000 0.013 0.000 1.057 191 I HN -0.058 nan 8.210 nan 0.000 0.413 192 V N 0.697 120.609 119.914 -0.002 0.000 2.295 192 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 192 V C 2.484 178.603 176.094 0.041 0.000 1.049 192 V CA 2.253 64.555 62.300 0.002 0.000 1.024 192 V CB -0.713 31.107 31.823 -0.005 0.000 0.648 192 V HN 0.512 nan 8.190 nan 0.000 0.447 193 E N 0.127 120.349 120.200 0.038 0.000 2.085 193 E HA -0.322 4.027 4.350 -0.001 0.000 0.194 193 E C 2.163 178.814 176.600 0.084 0.000 0.994 193 E CA 1.748 58.178 56.400 0.050 0.000 0.801 193 E CB -0.055 29.660 29.700 0.025 0.000 0.743 193 E HN 0.644 nan 8.360 nan 0.000 0.453 194 E N 0.226 120.472 120.200 0.077 0.000 2.106 194 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 194 E C 1.721 178.337 176.600 0.027 0.000 0.984 194 E CA 1.308 57.771 56.400 0.104 0.000 0.806 194 E CB -0.276 29.487 29.700 0.105 0.000 0.750 194 E HN 0.353 nan 8.360 nan 0.000 0.458 195 A N 0.797 123.636 122.820 0.032 0.000 1.933 195 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 195 A C 2.024 179.751 177.584 0.238 0.000 1.175 195 A CA 1.634 53.718 52.037 0.079 0.000 0.628 195 A CB -0.662 18.444 19.000 0.178 0.000 0.814 195 A HN 0.263 nan 8.150 nan 0.000 0.444 196 N N -1.423 117.416 118.700 0.232 0.000 2.166 196 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 196 N C 1.617 177.271 175.510 0.240 0.000 1.019 196 N CA 1.603 54.804 53.050 0.252 0.000 0.856 196 N CB -0.482 38.092 38.487 0.146 0.000 0.993 196 N HN 0.612 nan 8.380 nan 0.000 0.426 197 Y N 1.900 122.223 120.300 0.038 0.000 2.181 197 Y HA -0.089 4.460 4.550 -0.001 0.000 0.288 197 Y C 2.325 178.187 175.900 -0.063 0.000 1.146 197 Y CA 1.125 59.218 58.100 -0.010 0.000 1.164 197 Y CB -0.671 37.774 38.460 -0.025 0.000 0.982 197 Y HN 0.053 nan 8.280 nan 0.000 0.515 198 A N -0.386 122.283 122.820 -0.253 0.000 1.908 198 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 198 A C 2.206 179.663 177.584 -0.212 0.000 1.181 198 A CA 1.724 53.528 52.037 -0.389 0.000 0.627 198 A CB -1.509 17.168 19.000 -0.538 0.000 0.818 198 A HN 0.491 nan 8.150 nan 0.000 0.445 199 F N 0.002 119.893 119.950 -0.098 0.000 2.095 199 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 199 F C 3.028 178.789 175.800 -0.065 0.000 1.104 199 F CA 1.751 59.720 58.000 -0.053 0.000 1.232 199 F CB -0.372 38.614 39.000 -0.024 0.000 0.987 199 F HN 0.257 nan 8.300 nan 0.000 0.475 200 S N 0.316 116.077 115.700 0.102 0.000 2.374 200 S HA -0.196 4.273 4.470 -0.001 0.000 0.227 200 S C 2.012 176.571 174.600 -0.069 0.000 1.037 200 S CA 1.384 59.600 58.200 0.027 0.000 1.024 200 S CB -0.476 62.764 63.200 0.065 0.000 0.861 200 S HN 0.301 nan 8.310 nan 0.000 0.456 201 L N 1.249 122.314 121.223 -0.262 0.000 2.217 201 L HA -0.001 4.338 4.340 -0.001 0.000 0.211 201 L C 2.389 179.260 176.870 0.003 0.000 1.107 201 L CA 0.729 55.383 54.840 -0.308 0.000 0.783 201 L CB -0.466 41.079 42.059 -0.856 0.000 0.919 201 L HN 0.328 nan 8.230 nan 0.000 0.442 202 N N 0.129 118.871 118.700 0.069 0.000 2.270 202 N HA -0.088 4.651 4.740 -0.001 0.000 0.181 202 N C 1.882 177.438 175.510 0.077 0.000 1.016 202 N CA 0.796 53.918 53.050 0.120 0.000 0.870 202 N CB 0.069 38.593 38.487 0.061 0.000 0.979 202 N HN 0.342 nan 8.380 nan 0.000 0.431 203 R N 0.932 121.478 120.500 0.078 0.000 2.115 203 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 203 R C 1.382 177.741 176.300 0.098 0.000 1.111 203 R CA 0.750 56.902 56.100 0.086 0.000 0.976 203 R CB 0.079 30.424 30.300 0.076 0.000 0.870 203 R HN 0.239 nan 8.270 nan 0.000 0.445 204 E N 0.315 120.565 120.200 0.084 0.000 2.216 204 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 204 E C 2.093 178.762 176.600 0.115 0.000 0.988 204 E CA 0.571 57.044 56.400 0.121 0.000 0.834 204 E CB 0.055 29.806 29.700 0.085 0.000 0.772 204 E HN 0.104 nan 8.360 nan 0.000 0.479 205 V N 1.334 121.293 119.914 0.075 0.000 2.427 205 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 205 V C 2.347 178.426 176.094 -0.025 0.000 1.051 205 V CA 1.455 63.774 62.300 0.033 0.000 1.048 205 V CB -0.408 31.433 31.823 0.029 0.000 0.666 205 V HN 0.244 nan 8.190 nan 0.000 0.456 206 M N -0.880 118.700 119.600 -0.034 0.000 2.288 206 M HA -0.113 4.366 4.480 -0.001 0.000 0.266 206 M C 2.260 178.588 176.300 0.047 0.000 1.072 206 M CA 1.529 56.735 55.300 -0.157 0.000 1.132 206 M CB -0.487 32.045 32.600 -0.113 0.000 1.386 206 M HN 0.464 nan 8.290 nan 0.000 0.432 207 H N 0.780 119.876 119.070 0.044 0.000 2.423 207 H HA -0.122 4.433 4.556 -0.001 0.000 0.297 207 H C 1.283 176.658 175.328 0.078 0.000 1.075 207 H CA 1.579 57.684 56.048 0.095 0.000 1.342 207 H CB -0.124 29.687 29.762 0.082 0.000 1.395 207 H HN 0.244 nan 8.280 nan 0.000 0.530 208 D N -0.073 120.303 120.400 -0.039 0.000 2.309 208 D HA -0.093 4.546 4.640 -0.001 0.000 0.212 208 D C 1.504 177.771 176.300 -0.055 0.000 0.968 208 D CA 0.791 54.739 54.000 -0.086 0.000 0.882 208 D CB 0.097 40.882 40.800 -0.026 0.000 0.918 208 D HN 0.466 nan 8.370 nan 0.000 0.503 209 L N -0.064 121.159 121.223 0.001 0.000 2.640 209 L HA 0.172 4.511 4.340 -0.001 0.000 0.230 209 L C 1.750 178.724 176.870 0.173 0.000 1.123 209 L CA 0.055 54.948 54.840 0.088 0.000 0.900 209 L CB 0.231 42.357 42.059 0.112 0.000 1.146 209 L HN -0.167 nan 8.230 nan 0.000 0.484 210 E N 0.343 120.624 120.200 0.135 0.000 2.216 210 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 210 E C 1.138 177.728 176.600 -0.017 0.000 0.988 210 E CA 0.580 57.093 56.400 0.189 0.000 0.834 210 E CB 0.257 30.136 29.700 0.297 0.000 0.772 210 E HN 0.381 nan 8.360 nan 0.000 0.479 211 D N 0.682 121.030 120.400 -0.086 0.000 2.178 211 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 211 D C 1.927 178.173 176.300 -0.090 0.000 0.974 211 D CA 0.695 54.613 54.000 -0.137 0.000 0.841 211 D CB -0.061 40.672 40.800 -0.112 0.000 0.953 211 D HN 0.194 nan 8.370 nan 0.000 0.478 212 L N 0.358 121.565 121.223 -0.026 0.000 2.042 212 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 212 L C 2.459 179.323 176.870 -0.011 0.000 1.076 212 L CA 0.799 55.635 54.840 -0.006 0.000 0.749 212 L CB -0.352 41.726 42.059 0.032 0.000 0.893 212 L HN 0.028 nan 8.230 nan 0.000 0.432 213 I N -0.278 120.297 120.570 0.009 0.000 2.090 213 I HA -0.317 3.852 4.170 -0.001 0.000 0.236 213 I C 2.698 178.812 176.117 -0.005 0.000 1.064 213 I CA 1.350 62.661 61.300 0.019 0.000 1.324 213 I CB -0.394 37.659 38.000 0.088 0.000 1.044 213 I HN 0.197 nan 8.210 nan 0.000 0.399 214 K N 0.913 121.231 120.400 -0.138 0.000 2.144 214 K HA -0.283 4.037 4.320 -0.001 0.000 0.209 214 K C 2.023 178.548 176.600 -0.124 0.000 1.047 214 K CA 1.934 58.051 56.287 -0.282 0.000 0.927 214 K CB -0.157 31.933 32.500 -0.684 0.000 0.716 214 K HN 0.406 nan 8.250 nan 0.000 0.454 215 A N 0.018 122.780 122.820 -0.097 0.000 2.016 215 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 215 A C 2.052 179.618 177.584 -0.029 0.000 1.162 215 A CA 1.417 53.420 52.037 -0.057 0.000 0.662 215 A CB -0.239 18.731 19.000 -0.049 0.000 0.812 215 A HN 0.426 nan 8.150 nan 0.000 0.450 216 A N -0.019 122.789 122.820 -0.019 0.000 2.081 216 A HA 0.253 4.572 4.320 -0.001 0.000 0.214 216 A C 1.844 179.430 177.584 0.003 0.000 1.158 216 A CA 0.988 53.020 52.037 -0.009 0.000 0.724 216 A CB -0.422 18.571 19.000 -0.012 0.000 0.826 216 A HN 0.872 nan 8.150 nan 0.000 0.463 217 I N -4.929 115.655 120.570 0.023 0.000 4.057 217 I HA 0.530 4.699 4.170 -0.001 0.000 0.334 217 I C 0.816 176.967 176.117 0.057 0.000 1.308 217 I CA 0.257 61.585 61.300 0.046 0.000 1.125 217 I CB 0.022 38.068 38.000 0.076 0.000 1.034 217 I HN 0.329 nan 8.210 nan 0.000 0.401 218 G N 2.097 110.921 108.800 0.040 0.000 2.730 218 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 218 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 218 G C -0.008 174.948 174.900 0.094 0.000 1.343 218 G CA 0.020 45.146 45.100 0.044 0.000 0.826 218 G HN 0.427 nan 8.290 nan 0.000 0.582 219 E N -0.465 119.784 120.200 0.081 0.000 2.152 219 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 219 E C 1.833 178.574 176.600 0.236 0.000 0.983 219 E CA 1.235 57.709 56.400 0.125 0.000 0.818 219 E CB 0.089 29.827 29.700 0.065 0.000 0.758 219 E HN 0.758 nan 8.360 nan 0.000 0.467 220 H N 0.748 119.868 119.070 0.083 0.000 2.326 220 H HA -0.045 4.510 4.556 -0.001 0.000 0.301 220 H C 2.031 177.411 175.328 0.086 0.000 1.081 220 H CA 2.107 58.200 56.048 0.074 0.000 1.334 220 H CB 0.031 29.820 29.762 0.047 0.000 1.385 220 H HN -0.086 nan 8.280 nan 0.000 0.504 221 T N 0.329 115.125 114.554 0.404 0.000 2.746 221 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 221 T C 1.626 176.430 174.700 0.173 0.000 1.039 221 T CA 1.331 63.594 62.100 0.272 0.000 1.142 221 T CB -0.566 68.426 68.868 0.206 0.000 0.866 221 T HN 0.331 nan 8.240 nan 0.000 0.444 222 F N 2.384 122.370 119.950 0.059 0.000 2.095 222 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 222 F C 1.992 177.805 175.800 0.021 0.000 1.104 222 F CA 1.490 59.510 58.000 0.034 0.000 1.232 222 F CB -0.317 38.705 39.000 0.037 0.000 0.987 222 F HN 0.046 nan 8.300 nan 0.000 0.475 223 D N 0.594 121.124 120.400 0.216 0.000 2.104 223 D HA -0.205 4.434 4.640 -0.001 0.000 0.194 223 D C 2.441 178.699 176.300 -0.070 0.000 0.994 223 D CA 1.777 55.816 54.000 0.066 0.000 0.830 223 D CB -0.596 40.247 40.800 0.072 0.000 0.959 223 D HN 0.333 nan 8.370 nan 0.000 0.452 224 L N 0.096 121.264 121.223 -0.092 0.000 2.056 224 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 224 L C 2.513 179.321 176.870 -0.104 0.000 1.078 224 L CA 0.624 55.392 54.840 -0.119 0.000 0.749 224 L CB -0.349 41.620 42.059 -0.150 0.000 0.901 224 L HN 0.045 nan 8.230 nan 0.000 0.433 225 L N -0.365 120.791 121.223 -0.112 0.000 2.376 225 L HA -0.108 4.231 4.340 -0.001 0.000 0.219 225 L C 2.263 179.029 176.870 -0.174 0.000 1.133 225 L CA 1.453 56.220 54.840 -0.122 0.000 0.816 225 L CB -0.555 41.439 42.059 -0.109 0.000 0.933 225 L HN 0.461 nan 8.230 nan 0.000 0.449 226 T N -4.657 109.747 114.554 -0.250 0.000 3.054 226 T HA 0.033 4.382 4.350 -0.001 0.000 0.255 226 T C 1.697 176.310 174.700 -0.145 0.000 1.035 226 T CA -0.345 61.599 62.100 -0.260 0.000 0.941 226 T CB 0.193 68.756 68.868 -0.508 0.000 1.026 226 T HN 0.148 nan 8.240 nan 0.000 0.533 227 R N 0.943 121.379 120.500 -0.107 0.000 2.090 227 R HA 0.125 4.464 4.340 -0.001 0.000 0.228 227 R C 0.646 176.919 176.300 -0.045 0.000 1.110 227 R CA 0.833 56.894 56.100 -0.065 0.000 0.973 227 R CB 0.078 30.344 30.300 -0.057 0.000 0.869 227 R HN 0.455 nan 8.270 nan 0.000 0.440 228 Q N 0.866 120.639 119.800 -0.045 0.000 2.245 228 Q HA 0.160 4.499 4.340 -0.001 0.000 0.256 228 Q C -1.253 174.731 176.000 -0.026 0.000 0.942 228 Q CA -0.857 54.927 55.803 -0.031 0.000 0.896 228 Q CB 1.919 30.640 28.738 -0.028 0.000 1.272 228 Q HN 0.148 nan 8.270 nan 0.000 0.442 229 D N 1.795 122.185 120.400 -0.017 0.000 2.304 229 D HA 0.197 4.836 4.640 -0.001 0.000 0.247 229 D C -0.105 176.191 176.300 -0.007 0.000 1.089 229 D CA 0.032 54.026 54.000 -0.009 0.000 0.910 229 D CB 0.937 41.735 40.800 -0.004 0.000 1.199 229 D HN 0.169 nan 8.370 nan 0.000 0.426 230 R N 1.593 122.092 120.500 -0.001 0.000 2.536 230 R HA 0.420 4.759 4.340 -0.001 0.000 0.279 230 R C -2.200 174.104 176.300 0.007 0.000 1.001 230 R CA -1.618 54.483 56.100 0.002 0.000 1.027 230 R CB 0.588 30.891 30.300 0.005 0.000 1.096 230 R HN 0.171 nan 8.270 nan 0.000 0.502 231 P HA -0.009 nan 4.420 nan 0.000 0.267 231 P C -0.161 177.147 177.300 0.013 0.000 1.200 231 P CA -0.017 63.086 63.100 0.006 0.000 0.772 231 P CB 0.475 32.175 31.700 0.001 0.000 0.855 232 G N 0.881 109.691 108.800 0.017 0.000 2.442 232 G HA2 0.161 4.120 3.960 -0.001 0.000 0.249 232 G HA3 0.161 4.120 3.960 -0.001 0.000 0.249 232 G C 0.796 175.691 174.900 -0.008 0.000 1.263 232 G CA -0.327 44.791 45.100 0.031 0.000 0.846 232 G HN 0.399 nan 8.290 nan 0.000 0.555 233 S N 0.111 115.789 115.700 -0.037 0.000 2.527 233 S HA -0.069 4.401 4.470 -0.001 0.000 0.222 233 S C 2.277 176.774 174.600 -0.171 0.000 0.985 233 S CA 1.073 59.212 58.200 -0.101 0.000 0.921 233 S CB 0.160 63.300 63.200 -0.101 0.000 0.772 233 S HN 0.882 nan 8.310 nan 0.000 0.529 234 T N -1.326 113.087 114.554 -0.234 0.000 3.092 234 T HA 0.592 4.942 4.350 -0.001 0.000 0.258 234 T C 0.269 174.937 174.700 -0.053 0.000 1.031 234 T CA 0.884 62.873 62.100 -0.184 0.000 0.925 234 T CB -0.296 68.401 68.868 -0.286 0.000 1.036 234 T HN 0.547 nan 8.240 nan 0.000 0.544 244 I N 1.106 121.663 120.570 -0.022 0.000 2.359 244 I HA 0.303 4.473 4.170 -0.001 0.000 0.284 244 I C 0.040 176.148 176.117 -0.016 0.000 1.018 244 I CA -0.099 61.189 61.300 -0.020 0.000 1.173 244 I CB 1.761 39.745 38.000 -0.025 0.000 1.326 244 I HN 0.238 nan 8.210 nan 0.000 0.462 245 T N 6.210 120.757 114.554 -0.012 0.000 2.845 245 T HA 0.216 4.566 4.350 -0.001 0.000 0.288 245 T C 0.672 175.368 174.700 -0.007 0.000 0.980 245 T CA -0.370 61.724 62.100 -0.009 0.000 1.071 245 T CB 2.216 71.079 68.868 -0.008 0.000 0.941 245 T HN 0.348 nan 8.240 nan 0.000 0.487 246 L N 2.926 124.144 121.223 -0.008 0.000 2.145 246 L HA 0.474 4.813 4.340 -0.001 0.000 0.201 246 L C 0.498 177.364 176.870 -0.008 0.000 1.075 246 L CA 1.320 56.155 54.840 -0.008 0.000 0.773 246 L CB -0.119 41.934 42.059 -0.010 0.000 0.936 246 L HN 0.799 nan 8.230 nan 0.000 0.451 247 M N -2.892 116.704 119.600 -0.007 0.000 2.682 247 M HA 0.367 4.846 4.480 -0.001 0.000 0.272 247 M C -1.587 174.709 176.300 -0.006 0.000 1.232 247 M CA -0.824 54.472 55.300 -0.007 0.000 0.849 247 M CB 1.946 34.541 32.600 -0.008 0.000 1.695 247 M HN -0.345 nan 8.290 nan 0.000 0.481 248 V N 1.888 121.799 119.914 -0.005 0.000 2.394 248 V HA 0.778 4.898 4.120 -0.001 0.000 0.282 248 V C 0.425 176.516 176.094 -0.005 0.000 1.031 248 V CA 0.235 62.533 62.300 -0.005 0.000 0.881 248 V CB 1.330 33.150 31.823 -0.004 0.000 0.982 248 V HN 0.996 nan 8.190 nan 0.000 0.451 249 G N 4.916 113.713 108.800 -0.005 0.000 2.599 249 G HA2 0.299 4.258 3.960 -0.001 0.000 0.264 249 G HA3 0.299 4.258 3.960 -0.001 0.000 0.264 249 G C 0.085 174.982 174.900 -0.004 0.000 1.200 249 G CA -0.440 44.658 45.100 -0.005 0.000 0.896 249 G HN 0.806 nan 8.290 nan 0.000 0.536 250 E N 0.000 120.198 120.200 -0.004 0.000 2.725 250 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 250 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 250 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440