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 2xsh_1_H DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.819 175.800 0.031 0.000 0.967 9 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 9 F CB 0.000 38.824 39.000 -0.294 0.000 1.145 10 K N 0.341 120.836 120.400 0.157 0.000 2.362 10 K HA 0.602 4.922 4.320 0.000 0.000 0.245 10 K C 0.092 176.788 176.600 0.160 0.000 1.040 10 K CA -0.662 55.703 56.287 0.129 0.000 0.961 10 K CB 0.410 32.940 32.500 0.050 0.000 1.252 10 K HN 0.403 nan 8.250 nan 0.000 0.503 11 T N 1.566 116.199 114.554 0.132 0.000 2.891 11 T HA -0.089 4.261 4.350 0.000 0.000 0.296 11 T C -0.093 174.709 174.700 0.170 0.000 1.025 11 T CA 0.255 62.459 62.100 0.173 0.000 1.149 11 T CB -0.240 68.701 68.868 0.122 0.000 1.007 11 T HN 0.275 nan 8.240 nan 0.000 0.528 12 F N 2.924 122.963 119.950 0.149 0.000 2.578 12 F HA 0.065 4.592 4.527 0.000 0.000 0.376 12 F C 0.970 176.800 175.800 0.050 0.000 1.085 12 F CA -0.494 57.595 58.000 0.149 0.000 1.260 12 F CB 0.228 39.364 39.000 0.227 0.000 1.095 12 F HN 0.573 nan 8.300 nan 0.000 0.573 13 E N 7.526 127.323 120.200 -0.672 0.000 1.842 13 E HA 0.002 4.352 4.350 0.000 0.000 0.278 13 E C -0.998 175.233 176.600 -0.614 0.000 1.171 13 E CA -0.309 55.707 56.400 -0.639 0.000 1.127 13 E CB -0.209 29.201 29.700 -0.484 0.000 1.100 13 E HN 0.531 nan 8.360 nan 0.000 0.456 14 W N 3.262 124.467 121.300 -0.157 0.000 2.181 14 W HA 0.260 4.921 4.660 0.000 0.000 0.335 14 W C -2.161 174.365 176.519 0.011 0.000 1.310 14 W CA -2.599 54.783 57.345 0.063 0.000 1.226 14 W CB -0.338 29.254 29.460 0.219 0.000 1.155 14 W HN 0.150 nan 8.180 nan 0.000 0.565 15 P HA 0.028 nan 4.420 nan 0.000 0.271 15 P C 0.548 178.014 177.300 0.277 0.000 1.218 15 P CA -0.022 63.183 63.100 0.174 0.000 0.780 15 P CB 1.464 33.263 31.700 0.165 0.000 0.901 16 S N 1.064 116.863 115.700 0.166 0.000 2.365 16 S HA -0.169 4.301 4.470 0.000 0.000 0.225 16 S C 1.027 175.733 174.600 0.177 0.000 1.039 16 S CA 1.341 59.651 58.200 0.182 0.000 1.033 16 S CB -0.296 62.961 63.200 0.095 0.000 0.887 16 S HN 0.533 nan 8.310 nan 0.000 0.447 17 K N 1.736 122.216 120.400 0.133 0.000 2.234 17 K HA 0.499 4.819 4.320 0.000 0.000 0.277 17 K C -0.258 176.413 176.600 0.120 0.000 1.038 17 K CA -0.412 55.940 56.287 0.108 0.000 0.888 17 K CB 0.876 33.424 32.500 0.080 0.000 1.091 17 K HN 0.214 nan 8.250 nan 0.000 0.467 18 A N 3.200 126.081 122.820 0.102 0.000 2.507 18 A HA 0.289 4.609 4.320 0.000 0.000 0.235 18 A C 0.159 177.790 177.584 0.079 0.000 1.070 18 A CA 0.231 52.321 52.037 0.088 0.000 0.768 18 A CB 0.141 19.170 19.000 0.048 0.000 1.011 18 A HN 0.898 nan 8.150 nan 0.000 0.502 19 A N 1.396 124.263 122.820 0.077 0.000 2.466 19 A HA 0.511 4.831 4.320 0.000 0.000 0.238 19 A C 1.056 178.660 177.584 0.032 0.000 1.074 19 A CA 0.228 52.300 52.037 0.058 0.000 0.774 19 A CB -0.399 18.621 19.000 0.034 0.000 1.015 19 A HN 1.941 nan 8.150 nan 0.000 0.498 20 G N -0.316 108.501 108.800 0.029 0.000 2.554 20 G HA2 0.338 4.298 3.960 0.000 0.000 0.238 20 G HA3 0.338 4.298 3.960 0.000 0.000 0.238 20 G C 0.910 175.813 174.900 0.004 0.000 1.259 20 G CA -0.338 44.774 45.100 0.021 0.000 0.843 20 G HN 0.759 nan 8.290 nan 0.000 0.582 21 L N 0.701 121.929 121.223 0.008 0.000 2.051 21 L HA -0.234 4.106 4.340 0.000 0.000 0.214 21 L C 2.840 179.708 176.870 -0.003 0.000 1.076 21 L CA 1.931 56.773 54.840 0.004 0.000 0.758 21 L CB -0.334 41.731 42.059 0.010 0.000 0.890 21 L HN 0.640 nan 8.230 nan 0.000 0.433 22 E N -0.268 119.932 120.200 -0.000 0.000 2.046 22 E HA -0.209 4.141 4.350 0.000 0.000 0.190 22 E C 1.968 178.557 176.600 -0.019 0.000 0.982 22 E CA 0.879 57.279 56.400 -0.001 0.000 0.800 22 E CB -0.272 29.434 29.700 0.010 0.000 0.756 22 E HN 0.236 nan 8.360 nan 0.000 0.449 23 L N 1.214 122.416 121.223 -0.035 0.000 2.017 23 L HA -0.245 4.095 4.340 0.000 0.000 0.208 23 L C 2.371 179.153 176.870 -0.147 0.000 1.073 23 L CA 1.931 56.711 54.840 -0.100 0.000 0.745 23 L CB -0.620 41.364 42.059 -0.124 0.000 0.894 23 L HN 0.052 nan 8.230 nan 0.000 0.432 24 Q N 0.042 119.782 119.800 -0.099 0.000 2.045 24 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 24 Q C 2.178 178.122 176.000 -0.093 0.000 0.991 24 Q CA 2.487 58.235 55.803 -0.091 0.000 0.851 24 Q CB -0.554 28.159 28.738 -0.042 0.000 0.911 24 Q HN 0.682 nan 8.270 nan 0.000 0.418 25 N N -0.430 118.237 118.700 -0.056 0.000 2.084 25 N HA -0.170 4.570 4.740 0.000 0.000 0.190 25 N C 1.445 176.918 175.510 -0.061 0.000 1.030 25 N CA 1.672 54.698 53.050 -0.040 0.000 0.849 25 N CB -0.059 38.427 38.487 -0.001 0.000 1.012 25 N HN 0.371 nan 8.380 nan 0.000 0.423 26 E N -0.183 119.991 120.200 -0.043 0.000 2.070 26 E HA -0.194 4.156 4.350 0.000 0.000 0.197 26 E C 1.938 178.474 176.600 -0.106 0.000 1.004 26 E CA 1.375 57.780 56.400 0.008 0.000 0.805 26 E CB -0.138 29.627 29.700 0.108 0.000 0.744 26 E HN 0.488 nan 8.360 nan 0.000 0.451 27 I N 0.656 121.043 120.570 -0.305 0.000 2.353 27 I HA -0.198 3.972 4.170 0.000 0.000 0.248 27 I C 2.257 178.154 176.117 -0.366 0.000 1.119 27 I CA 0.854 61.831 61.300 -0.538 0.000 1.417 27 I CB -0.248 37.371 38.000 -0.636 0.000 1.078 27 I HN 0.116 nan 8.210 nan 0.000 0.421 28 E N 0.604 120.637 120.200 -0.278 0.000 2.049 28 E HA -0.274 4.077 4.350 0.000 0.000 0.198 28 E C 2.257 178.396 176.600 -0.768 0.000 1.007 28 E CA 1.290 57.427 56.400 -0.439 0.000 0.809 28 E CB -0.019 29.474 29.700 -0.345 0.000 0.749 28 E HN 0.415 nan 8.360 nan 0.000 0.450 29 Q N -0.210 119.345 119.800 -0.409 0.000 2.124 29 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 29 Q C 2.071 178.023 176.000 -0.079 0.000 0.977 29 Q CA 1.014 56.704 55.803 -0.188 0.000 0.850 29 Q CB -0.442 28.298 28.738 0.005 0.000 0.901 29 Q HN 0.324 nan 8.270 nan 0.000 0.429 30 F N 0.441 120.258 119.950 -0.221 0.000 2.126 30 F HA -0.276 4.251 4.527 0.000 0.000 0.299 30 F C 1.755 177.469 175.800 -0.143 0.000 1.096 30 F CA 1.324 59.210 58.000 -0.190 0.000 1.255 30 F CB -0.294 38.497 39.000 -0.347 0.000 0.997 30 F HN -0.002 nan 8.300 nan 0.000 0.479 31 Y N -1.059 119.101 120.300 -0.232 0.000 2.314 31 Y HA -0.159 4.391 4.550 0.000 0.000 0.293 31 Y C 2.220 178.081 175.900 -0.065 0.000 1.129 31 Y CA 0.988 58.954 58.100 -0.224 0.000 1.201 31 Y CB -1.173 37.229 38.460 -0.097 0.000 0.999 31 Y HN 0.107 nan 8.280 nan 0.000 0.541 32 Y N -0.288 120.053 120.300 0.070 0.000 2.263 32 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 32 Y C 2.348 178.235 175.900 -0.021 0.000 1.130 32 Y CA 0.605 58.725 58.100 0.033 0.000 1.179 32 Y CB -0.888 37.597 38.460 0.042 0.000 0.998 32 Y HN 0.031 nan 8.280 nan 0.000 0.532 33 R N 0.034 120.587 120.500 0.087 0.000 2.092 33 R HA -0.136 4.204 4.340 0.000 0.000 0.231 33 R C 2.206 178.459 176.300 -0.078 0.000 1.119 33 R CA 1.282 57.379 56.100 -0.005 0.000 0.970 33 R CB -0.284 29.999 30.300 -0.028 0.000 0.864 33 R HN 0.376 nan 8.270 nan 0.000 0.440 34 E N 0.768 120.846 120.200 -0.202 0.000 2.077 34 E HA -0.193 4.157 4.350 0.000 0.000 0.193 34 E C 1.941 178.479 176.600 -0.104 0.000 0.989 34 E CA 1.206 57.513 56.400 -0.155 0.000 0.800 34 E CB -0.003 29.555 29.700 -0.236 0.000 0.746 34 E HN 0.362 nan 8.360 nan 0.000 0.452 35 A N 1.006 123.779 122.820 -0.079 0.000 1.902 35 A HA -0.212 4.108 4.320 0.000 0.000 0.217 35 A C 2.135 179.679 177.584 -0.067 0.000 1.181 35 A CA 1.270 53.233 52.037 -0.122 0.000 0.623 35 A CB -0.474 18.552 19.000 0.043 0.000 0.818 35 A HN 0.224 nan 8.150 nan 0.000 0.443 36 Q N -0.188 119.623 119.800 0.018 0.000 2.096 36 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 36 Q C 2.190 178.233 176.000 0.071 0.000 0.982 36 Q CA 1.470 57.329 55.803 0.094 0.000 0.850 36 Q CB -0.537 28.240 28.738 0.064 0.000 0.901 36 Q HN 0.749 nan 8.270 nan 0.000 0.422 37 L N -0.149 121.067 121.223 -0.011 0.000 2.012 37 L HA -0.208 4.132 4.340 0.000 0.000 0.210 37 L C 2.453 179.224 176.870 -0.166 0.000 1.073 37 L CA 0.992 55.810 54.840 -0.037 0.000 0.748 37 L CB -0.506 41.576 42.059 0.039 0.000 0.891 37 L HN 0.190 nan 8.230 nan 0.000 0.431 38 L N -0.755 120.304 121.223 -0.274 0.000 2.109 38 L HA -0.162 4.178 4.340 0.000 0.000 0.207 38 L C 2.102 178.807 176.870 -0.275 0.000 1.086 38 L CA 0.861 55.445 54.840 -0.427 0.000 0.760 38 L CB -0.471 41.178 42.059 -0.684 0.000 0.910 38 L HN 0.248 nan 8.230 nan 0.000 0.437 39 D N -1.270 119.028 120.400 -0.170 0.000 2.269 39 D HA -0.115 4.525 4.640 0.000 0.000 0.208 39 D C 1.634 177.735 176.300 -0.331 0.000 0.963 39 D CA 1.099 55.002 54.000 -0.161 0.000 0.864 39 D CB 0.008 40.742 40.800 -0.109 0.000 0.936 39 D HN 0.396 nan 8.370 nan 0.000 0.505 40 H N 0.123 119.115 119.070 -0.130 0.000 2.520 40 H HA 0.270 4.826 4.556 0.000 0.000 0.284 40 H C 0.129 175.340 175.328 -0.195 0.000 1.037 40 H CA -0.029 55.947 56.048 -0.120 0.000 1.168 40 H CB 0.521 30.233 29.762 -0.084 0.000 1.497 40 H HN 0.051 nan 8.280 nan 0.000 0.547 41 R N -0.051 120.266 120.500 -0.305 0.000 3.525 41 R HA -0.146 4.194 4.340 0.000 0.000 0.276 41 R C 0.059 176.007 176.300 -0.587 0.000 1.116 41 R CA 0.479 56.168 56.100 -0.685 0.000 0.745 41 R CB -2.025 28.119 30.300 -0.260 0.000 1.185 41 R HN 0.254 nan 8.270 nan 0.000 0.454 42 A N 0.462 123.047 122.820 -0.392 0.000 3.015 42 A HA 0.355 4.675 4.320 0.000 0.000 0.293 42 A C 0.684 178.216 177.584 -0.086 0.000 1.572 42 A CA -0.474 51.473 52.037 -0.150 0.000 1.274 42 A CB -0.306 18.666 19.000 -0.046 0.000 1.156 42 A HN 0.441 nan 8.150 nan 0.000 0.562 43 Y N 0.275 120.634 120.300 0.097 0.000 2.220 43 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 43 Y C 2.236 178.253 175.900 0.194 0.000 1.129 43 Y CA 1.654 59.831 58.100 0.129 0.000 1.161 43 Y CB 0.066 38.565 38.460 0.065 0.000 0.997 43 Y HN 0.577 nan 8.280 nan 0.000 0.522 44 E N 0.303 120.676 120.200 0.289 0.000 2.110 44 E HA -0.186 4.164 4.350 0.000 0.000 0.193 44 E C 2.302 179.037 176.600 0.224 0.000 0.988 44 E CA 1.226 57.779 56.400 0.254 0.000 0.804 44 E CB -0.296 29.512 29.700 0.181 0.000 0.745 44 E HN 0.432 nan 8.360 nan 0.000 0.458 45 A N -0.169 122.752 122.820 0.168 0.000 1.898 45 A HA -0.167 4.153 4.320 0.000 0.000 0.216 45 A C 1.988 179.649 177.584 0.129 0.000 1.181 45 A CA 1.274 53.381 52.037 0.117 0.000 0.620 45 A CB -1.006 18.043 19.000 0.081 0.000 0.819 45 A HN 0.525 nan 8.150 nan 0.000 0.442 46 W N -0.275 121.030 121.300 0.008 0.000 2.355 46 W HA -0.204 4.456 4.660 0.000 0.000 0.309 46 W C 1.782 178.312 176.519 0.019 0.000 1.206 46 W CA 1.908 59.240 57.345 -0.021 0.000 1.284 46 W CB -0.562 28.851 29.460 -0.079 0.000 1.145 46 W HN 0.341 nan 8.180 nan 0.000 0.502 47 F N 1.387 121.281 119.950 -0.093 0.000 2.269 47 F HA -0.080 4.447 4.527 0.000 0.000 0.301 47 F C 2.162 177.814 175.800 -0.246 0.000 1.082 47 F CA 1.929 59.740 58.000 -0.314 0.000 1.360 47 F CB -0.843 38.112 39.000 -0.075 0.000 1.041 47 F HN -0.067 nan 8.300 nan 0.000 0.512 48 A N 0.115 122.825 122.820 -0.183 0.000 2.178 48 A HA -0.073 4.247 4.320 0.000 0.000 0.218 48 A C 2.125 179.561 177.584 -0.247 0.000 1.157 48 A CA 1.276 53.193 52.037 -0.200 0.000 0.689 48 A CB -1.063 17.913 19.000 -0.040 0.000 0.787 48 A HN 0.501 nan 8.150 nan 0.000 0.465 49 L N -0.538 120.497 121.223 -0.314 0.000 2.395 49 L HA 0.084 4.424 4.340 0.000 0.000 0.218 49 L C 0.203 176.911 176.870 -0.270 0.000 1.130 49 L CA -0.020 54.683 54.840 -0.227 0.000 0.826 49 L CB -0.350 41.596 42.059 -0.188 0.000 0.941 49 L HN 0.276 nan 8.230 nan 0.000 0.451 50 L N 0.691 121.640 121.223 -0.456 0.000 2.313 50 L HA 0.163 4.504 4.340 0.000 0.000 0.282 50 L C -0.290 176.473 176.870 -0.178 0.000 1.092 50 L CA -0.513 54.116 54.840 -0.353 0.000 0.831 50 L CB 0.352 42.088 42.059 -0.539 0.000 1.159 50 L HN -0.019 nan 8.230 nan 0.000 0.442 51 D N 2.681 123.032 120.400 -0.082 0.000 2.357 51 D HA 0.057 4.697 4.640 0.000 0.000 0.242 51 D C 1.022 177.280 176.300 -0.071 0.000 1.153 51 D CA -0.325 53.626 54.000 -0.081 0.000 0.918 51 D CB 0.975 41.745 40.800 -0.050 0.000 1.181 51 D HN 0.279 nan 8.370 nan 0.000 0.435 52 K N 0.880 121.143 120.400 -0.229 0.000 2.280 52 K HA -0.114 4.206 4.320 0.000 0.000 0.202 52 K C 0.781 177.323 176.600 -0.097 0.000 1.047 52 K CA 0.904 56.971 56.287 -0.365 0.000 0.942 52 K CB -0.152 32.141 32.500 -0.345 0.000 0.739 52 K HN 0.511 nan 8.250 nan 0.000 0.457 53 D N 0.070 120.452 120.400 -0.030 0.000 2.340 53 D HA -0.025 4.615 4.640 0.000 0.000 0.217 53 D C 0.606 176.964 176.300 0.097 0.000 1.081 53 D CA -0.545 53.471 54.000 0.028 0.000 0.842 53 D CB -0.621 40.183 40.800 0.007 0.000 0.934 53 D HN -0.009 nan 8.370 nan 0.000 0.511 54 I N 1.761 122.410 120.570 0.132 0.000 2.906 54 I HA -0.086 4.084 4.170 0.000 0.000 0.302 54 I C -0.185 176.107 176.117 0.292 0.000 1.220 54 I CA 0.646 62.062 61.300 0.193 0.000 1.441 54 I CB 0.122 38.229 38.000 0.179 0.000 1.336 54 I HN 0.133 nan 8.210 nan 0.000 0.565 55 H N 7.505 126.684 119.070 0.183 0.000 2.638 55 H HA 0.215 4.771 4.556 0.000 0.000 0.317 55 H C -1.720 173.794 175.328 0.311 0.000 1.006 55 H CA -0.930 55.249 56.048 0.217 0.000 1.222 55 H CB 0.709 30.553 29.762 0.138 0.000 1.419 55 H HN 0.681 nan 8.280 nan 0.000 0.489 56 Y N 6.953 127.326 120.300 0.122 0.000 2.434 56 Y HA 0.234 4.784 4.550 0.000 0.000 0.341 56 Y C -1.767 174.208 175.900 0.124 0.000 0.965 56 Y CA -0.812 57.355 58.100 0.113 0.000 1.205 56 Y CB 0.237 38.807 38.460 0.183 0.000 1.121 56 Y HN 0.504 nan 8.280 nan 0.000 0.507 57 F N 7.681 127.441 119.950 -0.317 0.000 2.529 57 F HA 0.602 5.129 4.527 0.000 0.000 0.320 57 F C -1.381 174.352 175.800 -0.112 0.000 1.118 57 F CA -1.493 56.388 58.000 -0.197 0.000 0.915 57 F CB 1.602 40.377 39.000 -0.374 0.000 1.161 57 F HN 0.449 nan 8.300 nan 0.000 0.445 58 M N 9.895 129.211 119.600 -0.474 0.000 2.031 58 M HA 0.394 4.874 4.480 0.000 0.000 0.273 58 M C -2.916 173.049 176.300 -0.558 0.000 0.904 58 M CA -1.875 53.163 55.300 -0.438 0.000 0.963 58 M CB 1.666 34.263 32.600 -0.005 0.000 1.707 58 M HN 0.278 nan 8.290 nan 0.000 0.427 59 P HA 0.235 nan 4.420 nan 0.000 0.276 59 P C -0.790 176.415 177.300 -0.158 0.000 1.244 59 P CA -0.359 62.485 63.100 -0.426 0.000 0.801 59 P CB 0.822 32.420 31.700 -0.171 0.000 1.006 60 L N 1.237 122.325 121.223 -0.225 0.000 2.467 60 L HA 0.294 4.634 4.340 0.000 0.000 0.270 60 L C 1.232 178.071 176.870 -0.051 0.000 1.205 60 L CA 0.173 54.880 54.840 -0.221 0.000 0.828 60 L CB -0.209 41.720 42.059 -0.217 0.000 1.101 60 L HN 0.433 nan 8.230 nan 0.000 0.479 61 R N 0.557 121.013 120.500 -0.073 0.000 2.575 61 R HA 0.504 4.844 4.340 0.000 0.000 0.293 61 R C -0.899 175.312 176.300 -0.149 0.000 0.983 61 R CA -0.394 55.568 56.100 -0.231 0.000 0.887 61 R CB 1.948 32.074 30.300 -0.291 0.000 1.184 61 R HN 0.840 nan 8.270 nan 0.000 0.445 62 T N -0.060 114.394 114.554 -0.167 0.000 2.930 62 T HA 0.442 4.792 4.350 0.000 0.000 0.290 62 T C -0.397 174.251 174.700 -0.087 0.000 1.052 62 T CA -1.094 60.951 62.100 -0.091 0.000 1.017 62 T CB 1.355 70.190 68.868 -0.055 0.000 1.137 62 T HN 0.424 nan 8.240 nan 0.000 0.511 63 N N 2.409 121.077 118.700 -0.053 0.000 2.430 63 N HA 0.321 5.061 4.740 0.000 0.000 0.265 63 N C -0.443 175.051 175.510 -0.027 0.000 1.100 63 N CA -0.426 52.601 53.050 -0.039 0.000 0.961 63 N CB 0.652 39.122 38.487 -0.027 0.000 1.075 63 N HN 0.420 nan 8.380 nan 0.000 0.478 64 R N 1.615 122.102 120.500 -0.023 0.000 2.725 64 R HA 0.422 4.763 4.340 0.000 0.000 0.277 64 R C 0.183 176.482 176.300 -0.003 0.000 0.987 64 R CA -0.846 55.248 56.100 -0.010 0.000 0.901 64 R CB 1.348 31.645 30.300 -0.004 0.000 1.207 64 R HN 0.388 nan 8.270 nan 0.000 0.463 65 M N 2.388 121.989 119.600 0.001 0.000 2.250 65 M HA 0.074 4.554 4.480 0.000 0.000 0.325 65 M C 1.925 178.230 176.300 0.010 0.000 1.084 65 M CA 0.230 55.532 55.300 0.005 0.000 1.161 65 M CB -0.194 32.409 32.600 0.005 0.000 1.481 65 M HN 0.594 nan 8.290 nan 0.000 0.449 66 I N 1.231 121.808 120.570 0.012 0.000 2.181 66 I HA -0.353 3.817 4.170 0.000 0.000 0.247 66 I C 2.286 178.414 176.117 0.019 0.000 1.081 66 I CA 1.468 62.778 61.300 0.017 0.000 1.340 66 I CB -0.457 37.553 38.000 0.017 0.000 1.036 66 I HN 0.619 nan 8.210 nan 0.000 0.417 67 R N 0.769 121.278 120.500 0.015 0.000 2.235 67 R HA -0.060 4.280 4.340 0.000 0.000 0.213 67 R C 0.976 177.285 176.300 0.016 0.000 1.059 67 R CA 0.843 56.952 56.100 0.015 0.000 0.997 67 R CB -0.277 30.030 30.300 0.011 0.000 0.884 67 R HN 0.534 nan 8.270 nan 0.000 0.462 68 E N -0.553 119.657 120.200 0.017 0.000 2.496 68 E HA 0.107 4.457 4.350 0.000 0.000 0.200 68 E C 1.290 177.906 176.600 0.026 0.000 1.016 68 E CA -0.261 56.151 56.400 0.019 0.000 0.962 68 E CB 0.770 30.479 29.700 0.015 0.000 1.071 68 E HN 0.294 nan 8.360 nan 0.000 0.457 69 G N 2.241 111.060 108.800 0.031 0.000 2.450 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 69 G C 1.413 176.353 174.900 0.067 0.000 1.130 69 G CA 0.648 45.774 45.100 0.044 0.000 0.760 69 G HN 0.290 nan 8.290 nan 0.000 0.557 70 E N 0.775 121.011 120.200 0.060 0.000 2.516 70 E HA 0.008 4.358 4.350 0.000 0.000 0.199 70 E C 1.616 178.265 176.600 0.081 0.000 1.069 70 E CA 0.221 56.664 56.400 0.071 0.000 0.876 70 E CB -0.345 29.382 29.700 0.044 0.000 0.843 70 E HN 0.495 nan 8.360 nan 0.000 0.530 71 L N 0.439 121.704 121.223 0.071 0.000 2.857 71 L HA 0.214 4.554 4.340 0.000 0.000 0.249 71 L C 2.169 179.079 176.870 0.066 0.000 1.172 71 L CA -0.090 54.791 54.840 0.068 0.000 0.980 71 L CB 0.078 42.162 42.059 0.041 0.000 1.299 71 L HN 0.062 nan 8.230 nan 0.000 0.535 72 E N 0.842 121.083 120.200 0.069 0.000 2.085 72 E HA -0.166 4.184 4.350 0.000 0.000 0.194 72 E C -0.111 176.408 176.600 -0.136 0.000 0.994 72 E CA 1.227 57.596 56.400 -0.053 0.000 0.801 72 E CB 0.173 29.816 29.700 -0.094 0.000 0.743 72 E HN 0.344 nan 8.360 nan 0.000 0.453 73 Y N 0.695 121.067 120.300 0.120 0.000 2.387 73 Y HA 0.174 4.725 4.550 0.000 0.000 0.330 73 Y C 0.422 176.402 175.900 0.134 0.000 1.133 73 Y CA -0.782 57.408 58.100 0.150 0.000 1.152 73 Y CB 1.626 40.269 38.460 0.304 0.000 1.215 73 Y HN -0.042 nan 8.280 nan 0.000 0.466 74 S N 0.853 116.717 115.700 0.274 0.000 2.576 74 S HA 0.574 5.044 4.470 0.000 0.000 0.276 74 S C 0.360 175.154 174.600 0.323 0.000 1.339 74 S CA -0.406 57.925 58.200 0.219 0.000 1.039 74 S CB 0.947 64.228 63.200 0.134 0.000 0.902 74 S HN 0.900 nan 8.310 nan 0.000 0.516 75 G N 0.548 109.494 108.800 0.243 0.000 2.557 75 G HA2 0.381 4.341 3.960 0.000 0.000 0.302 75 G HA3 0.381 4.341 3.960 0.000 0.000 0.302 75 G C -0.098 174.927 174.900 0.209 0.000 1.311 75 G CA -0.717 44.516 45.100 0.222 0.000 1.030 75 G HN 0.656 nan 8.290 nan 0.000 0.509 76 D N -0.606 119.844 120.400 0.083 0.000 2.263 76 D HA -0.048 4.592 4.640 0.000 0.000 0.208 76 D C 1.984 178.300 176.300 0.028 0.000 0.971 76 D CA 0.882 54.871 54.000 -0.018 0.000 0.867 76 D CB 0.325 41.074 40.800 -0.085 0.000 0.929 76 D HN 0.185 nan 8.370 nan 0.000 0.492 77 Q N 0.499 120.330 119.800 0.052 0.000 2.246 77 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 77 Q C -0.380 175.661 176.000 0.068 0.000 0.883 77 Q CA 0.240 56.072 55.803 0.048 0.000 0.952 77 Q CB 0.671 29.428 28.738 0.032 0.000 1.078 77 Q HN 0.317 nan 8.270 nan 0.000 0.493 78 D N -0.478 119.984 120.400 0.103 0.000 2.449 78 D HA 0.367 5.007 4.640 0.000 0.000 0.250 78 D C 0.379 176.746 176.300 0.112 0.000 1.050 78 D CA -0.708 53.351 54.000 0.099 0.000 1.024 78 D CB 1.379 42.242 40.800 0.106 0.000 1.218 78 D HN -0.059 nan 8.370 nan 0.000 0.566 79 L N 0.317 121.584 121.223 0.072 0.000 2.464 79 L HA 0.480 4.820 4.340 0.000 0.000 0.264 79 L C 0.502 177.392 176.870 0.034 0.000 1.199 79 L CA 0.034 54.905 54.840 0.052 0.000 0.818 79 L CB 0.473 42.537 42.059 0.009 0.000 1.102 79 L HN 0.456 nan 8.230 nan 0.000 0.473 80 A N -0.118 122.703 122.820 0.002 0.000 2.567 80 A HA 0.449 4.769 4.320 0.000 0.000 0.289 80 A C 0.187 177.646 177.584 -0.208 0.000 1.177 80 A CA -0.593 51.378 52.037 -0.110 0.000 0.694 80 A CB 0.866 19.927 19.000 0.101 0.000 1.292 80 A HN 0.771 nan 8.150 nan 0.000 0.425 81 H N -0.858 118.133 119.070 -0.130 0.000 2.372 81 H HA 0.224 4.780 4.556 0.000 0.000 0.301 81 H C -0.582 174.430 175.328 -0.527 0.000 1.065 81 H CA 1.405 57.262 56.048 -0.319 0.000 1.364 81 H CB 0.043 29.606 29.762 -0.331 0.000 1.406 81 H HN 0.444 nan 8.280 nan 0.000 0.521 82 F N 0.293 120.335 119.950 0.154 0.000 2.569 82 F HA 0.286 4.813 4.527 0.000 0.000 0.312 82 F C -0.615 175.367 175.800 0.304 0.000 1.109 82 F CA -1.005 57.136 58.000 0.234 0.000 0.919 82 F CB 2.581 41.772 39.000 0.318 0.000 1.211 82 F HN -0.199 nan 8.300 nan 0.000 0.446 83 D N 2.874 123.614 120.400 0.568 0.000 2.328 83 D HA 0.215 4.855 4.640 0.000 0.000 0.243 83 D C -1.065 175.544 176.300 0.515 0.000 1.324 83 D CA -0.199 54.166 54.000 0.607 0.000 0.966 83 D CB 0.856 41.984 40.800 0.547 0.000 1.324 83 D HN 0.383 nan 8.370 nan 0.000 0.549 84 E N 0.797 121.329 120.200 0.554 0.000 2.263 84 E HA 0.572 4.922 4.350 0.000 0.000 0.264 84 E C 0.273 177.136 176.600 0.440 0.000 0.923 84 E CA -0.687 55.989 56.400 0.460 0.000 0.802 84 E CB 1.841 31.808 29.700 0.445 0.000 1.228 84 E HN 0.473 nan 8.360 nan 0.000 0.417 85 T N -3.165 111.582 114.554 0.322 0.000 2.883 85 T HA 0.243 4.593 4.350 0.000 0.000 0.284 85 T C 1.043 175.911 174.700 0.279 0.000 1.041 85 T CA -0.561 61.709 62.100 0.283 0.000 1.007 85 T CB 1.336 70.333 68.868 0.215 0.000 1.220 85 T HN 0.508 nan 8.240 nan 0.000 0.552 86 H N 0.097 119.275 119.070 0.181 0.000 2.319 86 H HA -0.101 4.455 4.556 0.000 0.000 0.299 86 H C 1.909 177.408 175.328 0.285 0.000 1.092 86 H CA 2.511 58.683 56.048 0.207 0.000 1.302 86 H CB 0.001 29.822 29.762 0.098 0.000 1.373 86 H HN 0.876 nan 8.280 nan 0.000 0.497 87 E N -0.284 120.108 120.200 0.320 0.000 2.038 87 E HA -0.174 4.176 4.350 0.000 0.000 0.195 87 E C 2.217 178.948 176.600 0.217 0.000 1.000 87 E CA 2.350 58.902 56.400 0.253 0.000 0.803 87 E CB -0.019 29.793 29.700 0.186 0.000 0.750 87 E HN 0.643 nan 8.360 nan 0.000 0.448 88 T N -1.013 113.656 114.554 0.192 0.000 2.867 88 T HA -0.129 4.221 4.350 0.000 0.000 0.268 88 T C 1.934 176.715 174.700 0.135 0.000 1.057 88 T CA 1.078 63.276 62.100 0.164 0.000 1.136 88 T CB -0.093 68.886 68.868 0.186 0.000 0.874 88 T HN 0.026 nan 8.240 nan 0.000 0.466 89 M N 0.244 119.931 119.600 0.144 0.000 2.229 89 M HA 0.068 4.548 4.480 0.000 0.000 0.264 89 M C 2.171 178.366 176.300 -0.174 0.000 1.063 89 M CA 1.205 56.551 55.300 0.078 0.000 1.114 89 M CB -1.187 31.516 32.600 0.171 0.000 1.387 89 M HN 0.456 nan 8.290 nan 0.000 0.420 90 Y N 0.996 121.076 120.300 -0.367 0.000 2.242 90 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 90 Y C 2.214 177.907 175.900 -0.346 0.000 1.137 90 Y CA 1.666 59.367 58.100 -0.666 0.000 1.181 90 Y CB -0.756 37.517 38.460 -0.312 0.000 0.989 90 Y HN 0.225 nan 8.280 nan 0.000 0.527 91 G N 0.327 109.013 108.800 -0.190 0.000 2.446 91 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 91 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 91 G C 1.760 176.524 174.900 -0.226 0.000 1.168 91 G CA 1.026 46.009 45.100 -0.196 0.000 0.771 91 G HN 0.400 nan 8.290 nan 0.000 0.551 92 R N -0.369 120.052 120.500 -0.131 0.000 2.115 92 R HA 0.054 4.394 4.340 0.000 0.000 0.230 92 R C 2.435 178.674 176.300 -0.103 0.000 1.111 92 R CA 0.703 56.778 56.100 -0.041 0.000 0.976 92 R CB -0.213 30.187 30.300 0.166 0.000 0.870 92 R HN 0.284 nan 8.270 nan 0.000 0.445 93 I N 0.492 120.892 120.570 -0.283 0.000 2.353 93 I HA -0.190 3.980 4.170 0.000 0.000 0.248 93 I C 2.351 178.246 176.117 -0.371 0.000 1.119 93 I CA 1.306 62.393 61.300 -0.355 0.000 1.417 93 I CB -0.774 36.886 38.000 -0.566 0.000 1.078 93 I HN 0.136 nan 8.210 nan 0.000 0.421 94 R N 1.188 121.395 120.500 -0.489 0.000 2.115 94 R HA -0.170 4.170 4.340 0.000 0.000 0.226 94 R C 2.309 178.441 176.300 -0.280 0.000 1.100 94 R CA 1.201 57.056 56.100 -0.408 0.000 0.980 94 R CB 0.001 29.988 30.300 -0.522 0.000 0.875 94 R HN 0.258 nan 8.270 nan 0.000 0.445 95 K N -0.203 120.043 120.400 -0.256 0.000 2.025 95 K HA -0.080 4.240 4.320 0.000 0.000 0.207 95 K C 1.763 178.220 176.600 -0.238 0.000 1.049 95 K CA 1.401 57.557 56.287 -0.219 0.000 0.933 95 K CB -0.158 32.238 32.500 -0.174 0.000 0.714 95 K HN 0.112 nan 8.250 nan 0.000 0.438 96 V N 1.640 121.394 119.914 -0.267 0.000 2.809 96 V HA -0.119 4.001 4.120 0.000 0.000 0.256 96 V C 1.794 177.716 176.094 -0.287 0.000 1.080 96 V CA 2.161 64.260 62.300 -0.336 0.000 1.102 96 V CB -0.253 31.248 31.823 -0.537 0.000 0.705 96 V HN 0.751 nan 8.190 nan 0.000 0.475 97 T N -3.248 111.172 114.554 -0.223 0.000 3.086 97 T HA 0.140 4.490 4.350 0.000 0.000 0.250 97 T C 0.992 175.624 174.700 -0.113 0.000 1.074 97 T CA 0.614 62.649 62.100 -0.107 0.000 0.988 97 T CB 0.039 68.875 68.868 -0.052 0.000 0.988 97 T HN 0.327 nan 8.240 nan 0.000 0.530 98 S N 0.840 116.437 115.700 -0.171 0.000 2.565 98 S HA 0.173 4.643 4.470 0.000 0.000 0.274 98 S C 0.783 175.252 174.600 -0.218 0.000 1.309 98 S CA -0.626 57.459 58.200 -0.192 0.000 1.043 98 S CB 0.505 63.562 63.200 -0.238 0.000 0.939 98 S HN 0.254 nan 8.310 nan 0.000 0.504 99 D N 2.285 122.567 120.400 -0.196 0.000 2.312 99 D HA -0.058 4.583 4.640 0.000 0.000 0.211 99 D C 1.562 177.602 176.300 -0.433 0.000 0.964 99 D CA 1.006 54.888 54.000 -0.197 0.000 0.877 99 D CB 0.029 40.772 40.800 -0.094 0.000 0.924 99 D HN 0.477 nan 8.370 nan 0.000 0.515 100 V N -2.449 117.097 119.914 -0.614 0.000 3.542 100 V HA 0.404 4.524 4.120 0.000 0.000 0.296 100 V C 1.130 176.325 176.094 -1.498 0.000 1.364 100 V CA -0.134 61.410 62.300 -1.260 0.000 1.118 100 V CB 0.137 31.572 31.823 -0.647 0.000 0.972 100 V HN -0.045 nan 8.190 nan 0.000 0.430 101 G N 0.249 108.546 108.800 -0.838 0.000 2.741 101 G HA2 0.240 4.200 3.960 0.000 0.000 0.301 101 G HA3 0.240 4.200 3.960 0.000 0.000 0.301 101 G C 0.273 174.935 174.900 -0.398 0.000 0.834 101 G CA -0.404 44.363 45.100 -0.554 0.000 1.683 101 G HN 0.641 nan 8.290 nan 0.000 0.506 102 W N 2.130 123.408 121.300 -0.037 0.000 2.363 102 W HA -0.042 4.618 4.660 0.000 0.000 0.296 102 W C 2.493 178.991 176.519 -0.034 0.000 1.212 102 W CA 0.589 57.916 57.345 -0.030 0.000 1.260 102 W CB 0.022 29.467 29.460 -0.024 0.000 1.131 102 W HN 0.550 nan 8.180 nan 0.000 0.530 103 A N 0.282 123.181 122.820 0.131 0.000 1.978 103 A HA -0.176 4.144 4.320 0.000 0.000 0.220 103 A C 1.550 179.144 177.584 0.016 0.000 1.170 103 A CA 1.629 53.700 52.037 0.056 0.000 0.636 103 A CB -0.304 18.698 19.000 0.003 0.000 0.810 103 A HN 0.201 nan 8.150 nan 0.000 0.448 104 E N -0.869 119.323 120.200 -0.012 0.000 2.887 104 E HA 0.141 4.491 4.350 0.000 0.000 0.206 104 E C -1.049 175.555 176.600 0.007 0.000 0.983 104 E CA -0.140 56.250 56.400 -0.017 0.000 1.141 104 E CB 0.072 29.729 29.700 -0.071 0.000 1.061 104 E HN 0.437 nan 8.360 nan 0.000 0.468 105 N N 1.585 120.314 118.700 0.048 0.000 2.577 105 N HA 0.261 5.001 4.740 0.000 0.000 0.275 105 N C -2.931 172.679 175.510 0.167 0.000 1.091 105 N CA -1.768 51.332 53.050 0.083 0.000 0.843 105 N CB 1.470 39.979 38.487 0.036 0.000 1.295 105 N HN -0.236 nan 8.380 nan 0.000 0.530 106 P HA 0.177 nan 4.420 nan 0.000 0.266 106 P C -2.549 174.783 177.300 0.054 0.000 1.195 106 P CA -0.646 62.497 63.100 0.071 0.000 0.768 106 P CB 0.100 31.834 31.700 0.055 0.000 0.838 107 P HA 0.031 nan 4.420 nan 0.000 0.272 107 P C -0.341 176.977 177.300 0.031 0.000 1.223 107 P CA 0.124 63.252 63.100 0.046 0.000 0.784 107 P CB 0.532 32.272 31.700 0.066 0.000 0.923 108 S N 1.896 117.609 115.700 0.022 0.000 2.608 108 S HA 0.249 4.719 4.470 0.000 0.000 0.261 108 S C 0.467 175.070 174.600 0.005 0.000 1.314 108 S CA -0.468 57.735 58.200 0.005 0.000 0.992 108 S CB 0.161 63.353 63.200 -0.013 0.000 0.935 108 S HN 0.341 nan 8.310 nan 0.000 0.564 109 R N 1.301 121.801 120.500 0.001 0.000 2.337 109 R HA 0.413 4.753 4.340 0.000 0.000 0.319 109 R C -0.342 175.972 176.300 0.023 0.000 0.954 109 R CA -0.394 55.709 56.100 0.004 0.000 0.840 109 R CB 1.360 31.674 30.300 0.024 0.000 1.164 109 R HN 0.756 nan 8.270 nan 0.000 0.472 110 T N -0.442 114.113 114.554 0.001 0.000 2.932 110 T HA 0.642 4.992 4.350 0.000 0.000 0.289 110 T C -0.376 174.345 174.700 0.035 0.000 1.039 110 T CA -1.052 61.053 62.100 0.008 0.000 1.024 110 T CB 2.141 70.973 68.868 -0.060 0.000 1.090 110 T HN 0.355 nan 8.240 nan 0.000 0.496 111 R N 0.572 121.103 120.500 0.052 0.000 2.502 111 R HA 0.438 4.778 4.340 0.000 0.000 0.300 111 R C -1.743 174.564 176.300 0.012 0.000 0.984 111 R CA -0.572 55.562 56.100 0.056 0.000 0.882 111 R CB 0.490 30.811 30.300 0.034 0.000 1.180 111 R HN 0.875 nan 8.270 nan 0.000 0.444 112 H N 3.992 123.057 119.070 -0.008 0.000 2.818 112 H HA 0.300 4.856 4.556 0.000 0.000 0.269 112 H C -0.619 174.740 175.328 0.050 0.000 1.277 112 H CA -0.469 55.581 56.048 0.003 0.000 1.290 112 H CB 0.566 30.289 29.762 -0.066 0.000 1.479 112 H HN 0.265 nan 8.280 nan 0.000 0.507 113 L N 4.353 125.673 121.223 0.162 0.000 2.313 113 L HA 0.229 4.569 4.340 0.000 0.000 0.282 113 L C -0.641 176.337 176.870 0.180 0.000 1.092 113 L CA -0.109 54.809 54.840 0.130 0.000 0.831 113 L CB 0.456 42.565 42.059 0.084 0.000 1.159 113 L HN 0.344 nan 8.230 nan 0.000 0.442 114 V N 4.793 124.815 119.914 0.179 0.000 2.417 114 V HA 0.729 4.849 4.120 0.000 0.000 0.291 114 V C -0.001 176.213 176.094 0.200 0.000 1.024 114 V CA -0.207 62.214 62.300 0.201 0.000 0.861 114 V CB 1.440 33.409 31.823 0.244 0.000 0.985 114 V HN 0.874 nan 8.190 nan 0.000 0.436 115 S N 3.091 118.867 115.700 0.127 0.000 2.819 115 S HA 0.533 5.003 4.470 0.000 0.000 0.299 115 S C -0.461 174.164 174.600 0.042 0.000 1.192 115 S CA -0.450 57.810 58.200 0.101 0.000 0.847 115 S CB 1.211 64.453 63.200 0.069 0.000 1.224 115 S HN 0.886 nan 8.310 nan 0.000 0.537 116 N N -0.145 118.569 118.700 0.022 0.000 2.740 116 N HA -0.125 4.615 4.740 0.000 0.000 0.248 116 N C -0.826 174.666 175.510 -0.031 0.000 1.062 116 N CA 0.821 53.861 53.050 -0.016 0.000 0.704 116 N CB -1.713 36.754 38.487 -0.034 0.000 0.968 116 N HN 0.333 nan 8.380 nan 0.000 0.547 117 V N 1.121 121.033 119.914 -0.004 0.000 2.427 117 V HA 0.249 4.369 4.120 0.000 0.000 0.268 117 V C 0.931 177.014 176.094 -0.018 0.000 1.046 117 V CA -0.039 62.260 62.300 -0.001 0.000 0.970 117 V CB 0.460 32.314 31.823 0.051 0.000 1.001 117 V HN 0.186 nan 8.190 nan 0.000 0.476 118 I N 5.744 126.284 120.570 -0.049 0.000 2.362 118 I HA 0.414 4.584 4.170 0.000 0.000 0.289 118 I C -0.386 175.764 176.117 0.055 0.000 0.994 118 I CA -0.609 60.694 61.300 0.006 0.000 1.158 118 I CB 1.944 39.967 38.000 0.038 0.000 1.315 118 I HN 0.254 nan 8.210 nan 0.000 0.451 119 V N 6.792 126.773 119.914 0.111 0.000 2.398 119 V HA 0.411 4.531 4.120 0.000 0.000 0.286 119 V C -0.054 176.193 176.094 0.254 0.000 1.026 119 V CA -0.606 61.768 62.300 0.123 0.000 0.868 119 V CB 1.691 33.496 31.823 -0.029 0.000 0.982 119 V HN 0.626 nan 8.190 nan 0.000 0.443 120 K N 3.286 123.894 120.400 0.347 0.000 2.371 120 K HA 0.561 4.881 4.320 0.000 0.000 0.251 120 K C -0.441 176.372 176.600 0.355 0.000 0.934 120 K CA -0.666 55.826 56.287 0.341 0.000 0.798 120 K CB 2.204 34.915 32.500 0.351 0.000 1.204 120 K HN 0.744 nan 8.250 nan 0.000 0.427 121 E N 0.659 121.026 120.200 0.278 0.000 2.371 121 E HA 0.143 4.493 4.350 0.000 0.000 0.257 121 E C -0.026 176.614 176.600 0.066 0.000 1.134 121 E CA -0.064 56.451 56.400 0.191 0.000 0.919 121 E CB 1.271 31.063 29.700 0.153 0.000 1.025 121 E HN 0.709 nan 8.360 nan 0.000 0.438 122 T N -2.689 111.842 114.554 -0.039 0.000 2.676 122 T HA 0.609 4.959 4.350 0.000 0.000 0.269 122 T C 0.779 175.445 174.700 -0.058 0.000 0.952 122 T CA -0.195 61.881 62.100 -0.040 0.000 1.040 122 T CB 0.946 69.784 68.868 -0.051 0.000 1.352 122 T HN 0.328 nan 8.240 nan 0.000 0.554 123 A N 0.459 123.250 122.820 -0.050 0.000 1.872 123 A HA 0.253 4.573 4.320 0.000 0.000 0.214 123 A C 1.443 178.988 177.584 -0.065 0.000 1.187 123 A CA 0.976 52.984 52.037 -0.048 0.000 0.614 123 A CB -1.281 17.697 19.000 -0.036 0.000 0.826 123 A HN 0.821 nan 8.150 nan 0.000 0.442 124 T N 2.853 117.358 114.554 -0.080 0.000 2.814 124 T HA 0.399 4.749 4.350 0.000 0.000 0.297 124 T C -2.501 172.110 174.700 -0.148 0.000 0.956 124 T CA -0.726 61.316 62.100 -0.096 0.000 1.123 124 T CB 0.839 69.656 68.868 -0.086 0.000 0.902 124 T HN 0.121 nan 8.240 nan 0.000 0.528 125 P HA 0.097 nan 4.420 nan 0.000 0.267 125 P C 0.300 177.469 177.300 -0.220 0.000 1.200 125 P CA 0.179 63.186 63.100 -0.155 0.000 0.772 125 P CB 0.279 31.924 31.700 -0.091 0.000 0.855 126 D N -1.252 118.965 120.400 -0.305 0.000 3.059 126 D HA -0.131 4.509 4.640 0.000 0.000 0.220 126 D C -0.473 175.535 176.300 -0.486 0.000 1.169 126 D CA 1.448 55.262 54.000 -0.309 0.000 0.902 126 D CB -1.843 38.894 40.800 -0.105 0.000 1.116 126 D HN 0.337 nan 8.370 nan 0.000 0.417 127 T N 0.223 114.354 114.554 -0.704 0.000 2.807 127 T HA 0.647 4.997 4.350 0.000 0.000 0.279 127 T C -0.156 174.129 174.700 -0.693 0.000 0.993 127 T CA -0.441 61.372 62.100 -0.477 0.000 0.970 127 T CB 1.095 69.838 68.868 -0.208 0.000 0.950 127 T HN -0.089 nan 8.240 nan 0.000 0.441 128 F N 1.123 121.113 119.950 0.066 0.000 2.540 128 F HA 0.400 4.927 4.527 0.000 0.000 0.317 128 F C 0.572 176.423 175.800 0.086 0.000 1.104 128 F CA -1.138 56.903 58.000 0.067 0.000 0.913 128 F CB 1.682 40.701 39.000 0.032 0.000 1.170 128 F HN 0.413 nan 8.300 nan 0.000 0.450 129 E N 2.382 122.763 120.200 0.302 0.000 2.229 129 E HA 0.499 4.849 4.350 0.000 0.000 0.283 129 E C -1.095 175.722 176.600 0.361 0.000 1.030 129 E CA -0.510 56.082 56.400 0.321 0.000 0.836 129 E CB 1.916 31.829 29.700 0.356 0.000 1.068 129 E HN 0.268 nan 8.360 nan 0.000 0.401 130 V N 3.930 123.996 119.914 0.253 0.000 2.531 130 V HA 0.250 4.370 4.120 0.000 0.000 0.301 130 V C -0.123 175.933 176.094 -0.064 0.000 1.034 130 V CA -0.945 61.432 62.300 0.128 0.000 0.865 130 V CB 1.777 33.699 31.823 0.165 0.000 0.995 130 V HN 0.648 nan 8.190 nan 0.000 0.424 131 N N 2.726 121.180 118.700 -0.410 0.000 2.362 131 N HA 0.688 5.428 4.740 0.000 0.000 0.298 131 N C -0.822 174.519 175.510 -0.282 0.000 1.048 131 N CA -0.031 52.667 53.050 -0.585 0.000 0.858 131 N CB 2.073 39.679 38.487 -1.468 0.000 1.218 131 N HN 0.875 nan 8.380 nan 0.000 0.488 132 S N 1.246 116.835 115.700 -0.185 0.000 2.570 132 S HA 0.742 5.212 4.470 0.000 0.000 0.270 132 S C -1.084 173.479 174.600 -0.062 0.000 1.149 132 S CA -0.963 57.162 58.200 -0.125 0.000 0.837 132 S CB 1.354 64.437 63.200 -0.195 0.000 1.124 132 S HN 0.664 nan 8.310 nan 0.000 0.465 133 A N 1.189 123.986 122.820 -0.038 0.000 2.294 133 A HA 0.973 5.293 4.320 0.000 0.000 0.330 133 A C -0.592 177.036 177.584 0.073 0.000 1.133 133 A CA -0.853 51.154 52.037 -0.050 0.000 0.836 133 A CB 0.346 19.297 19.000 -0.082 0.000 1.190 133 A HN 1.711 nan 8.150 nan 0.000 0.492 134 F N -1.307 118.648 119.950 0.008 0.000 2.645 134 F HA 0.807 5.334 4.527 0.000 0.000 0.310 134 F C -1.327 174.511 175.800 0.062 0.000 1.102 134 F CA -1.357 56.667 58.000 0.039 0.000 0.952 134 F CB 1.160 40.198 39.000 0.064 0.000 1.326 134 F HN 0.357 nan 8.300 nan 0.000 0.456 135 I N 3.103 123.857 120.570 0.305 0.000 2.436 135 I HA 0.401 4.571 4.170 0.000 0.000 0.289 135 I C -1.327 175.003 176.117 0.356 0.000 1.010 135 I CA -0.783 60.686 61.300 0.282 0.000 1.098 135 I CB 2.063 40.145 38.000 0.136 0.000 1.266 135 I HN 0.667 nan 8.210 nan 0.000 0.434 136 L N 7.385 128.863 121.223 0.425 0.000 2.276 136 L HA 0.399 4.739 4.340 0.000 0.000 0.286 136 L C -1.258 175.745 176.870 0.222 0.000 1.024 136 L CA -0.616 54.308 54.840 0.140 0.000 0.826 136 L CB 0.847 42.874 42.059 -0.053 0.000 1.211 136 L HN 0.514 nan 8.230 nan 0.000 0.422 137 Y N 5.987 126.287 120.300 -0.000 0.000 2.341 137 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 137 Y C -0.415 175.477 175.900 -0.014 0.000 0.997 137 Y CA -0.426 57.677 58.100 0.005 0.000 1.149 137 Y CB 0.528 38.978 38.460 -0.017 0.000 1.171 137 Y HN 0.487 nan 8.280 nan 0.000 0.494 138 R N 6.834 127.172 120.500 -0.269 0.000 2.393 138 R HA 0.277 4.617 4.340 0.000 0.000 0.315 138 R C -1.571 174.527 176.300 -0.338 0.000 0.952 138 R CA -0.363 55.629 56.100 -0.179 0.000 0.842 138 R CB 0.981 31.276 30.300 -0.009 0.000 1.163 138 R HN 0.918 nan 8.270 nan 0.000 0.450 139 N N 3.613 122.207 118.700 -0.177 0.000 2.362 139 N HA 0.328 5.068 4.740 0.000 0.000 0.298 139 N C -1.261 174.222 175.510 -0.044 0.000 1.048 139 N CA -0.393 52.588 53.050 -0.114 0.000 0.858 139 N CB 1.771 40.289 38.487 0.052 0.000 1.218 139 N HN 0.579 nan 8.380 nan 0.000 0.488 140 R N 4.423 124.896 120.500 -0.044 0.000 2.604 140 R HA 0.405 4.746 4.340 0.000 0.000 0.281 140 R C 0.342 176.634 176.300 -0.013 0.000 1.020 140 R CA -0.343 55.744 56.100 -0.022 0.000 0.899 140 R CB 0.942 31.226 30.300 -0.026 0.000 1.205 140 R HN 0.702 nan 8.270 nan 0.000 0.450 141 L N 0.831 122.054 121.223 -0.000 0.000 6.412 141 L HA -0.464 3.876 4.340 0.000 0.000 0.053 141 L C 1.260 178.130 176.870 0.000 0.000 2.199 141 L CA 1.727 56.568 54.840 0.002 0.000 1.611 141 L CB -0.923 41.136 42.059 -0.001 0.000 2.801 141 L HN 0.822 nan 8.230 nan 0.000 1.044 142 E N -0.470 119.728 120.200 -0.004 0.000 2.042 142 E HA -0.003 4.347 4.350 0.000 0.000 0.189 142 E C 1.299 177.896 176.600 -0.004 0.000 0.974 142 E CA 1.260 57.658 56.400 -0.003 0.000 0.806 142 E CB 0.164 29.860 29.700 -0.006 0.000 0.769 142 E HN 0.356 nan 8.360 nan 0.000 0.451 143 R N 0.029 120.522 120.500 -0.011 0.000 2.527 143 R HA 0.137 4.477 4.340 0.000 0.000 0.402 143 R C -0.232 176.049 176.300 -0.031 0.000 0.933 143 R CA -0.062 56.029 56.100 -0.014 0.000 1.171 143 R CB 0.881 31.173 30.300 -0.014 0.000 1.612 143 R HN 0.078 nan 8.270 nan 0.000 0.546 144 Q N 1.771 121.547 119.800 -0.041 0.000 2.288 144 Q HA 0.306 4.646 4.340 0.000 0.000 0.258 144 Q C -1.080 174.852 176.000 -0.113 0.000 0.957 144 Q CA 0.097 55.861 55.803 -0.066 0.000 0.919 144 Q CB 1.243 29.950 28.738 -0.053 0.000 1.185 144 Q HN -0.112 nan 8.270 nan 0.000 0.408 145 V N 4.859 124.679 119.914 -0.158 0.000 2.531 145 V HA 0.369 4.489 4.120 0.000 0.000 0.301 145 V C -0.971 174.942 176.094 -0.301 0.000 1.034 145 V CA -0.804 61.322 62.300 -0.290 0.000 0.865 145 V CB 2.065 33.721 31.823 -0.278 0.000 0.995 145 V HN 0.831 nan 8.190 nan 0.000 0.424 146 D N 5.295 125.471 120.400 -0.374 0.000 2.492 146 D HA 0.541 5.181 4.640 0.000 0.000 0.248 146 D C -0.731 175.226 176.300 -0.571 0.000 1.101 146 D CA -0.156 53.576 54.000 -0.447 0.000 0.840 146 D CB 2.929 43.530 40.800 -0.333 0.000 1.209 146 D HN 0.327 nan 8.370 nan 0.000 0.524 147 I N 2.349 122.567 120.570 -0.586 0.000 2.362 147 I HA 0.348 4.518 4.170 0.000 0.000 0.289 147 I C -0.659 175.183 176.117 -0.457 0.000 0.994 147 I CA -0.681 60.403 61.300 -0.360 0.000 1.158 147 I CB 0.804 38.723 38.000 -0.136 0.000 1.315 147 I HN 0.103 nan 8.210 nan 0.000 0.451 148 F N 4.674 124.684 119.950 0.099 0.000 2.508 148 F HA 0.792 5.319 4.527 0.000 0.000 0.325 148 F C 0.321 176.228 175.800 0.179 0.000 1.090 148 F CA -0.662 57.455 58.000 0.194 0.000 0.945 148 F CB 1.890 41.150 39.000 0.433 0.000 1.156 148 F HN 0.400 nan 8.300 nan 0.000 0.463 149 A N 1.383 124.311 122.820 0.181 0.000 2.435 149 A HA 0.984 5.305 4.320 0.000 0.000 0.304 149 A C -0.428 176.893 177.584 -0.438 0.000 1.064 149 A CA -0.198 51.737 52.037 -0.169 0.000 0.727 149 A CB 1.700 20.623 19.000 -0.128 0.000 1.284 149 A HN 1.181 nan 8.150 nan 0.000 0.415 150 G N 0.093 108.223 108.800 -1.116 0.000 2.340 150 G HA2 0.556 4.517 3.960 0.000 0.000 0.299 150 G HA3 0.556 4.517 3.960 0.000 0.000 0.299 150 G C -1.424 172.989 174.900 -0.812 0.000 1.291 150 G CA -0.095 44.520 45.100 -0.809 0.000 0.841 150 G HN 1.113 nan 8.290 nan 0.000 0.500 151 E N -0.719 119.317 120.200 -0.272 0.000 2.263 151 E HA 0.770 5.120 4.350 0.000 0.000 0.264 151 E C -0.806 175.867 176.600 0.122 0.000 0.923 151 E CA -1.078 55.278 56.400 -0.072 0.000 0.802 151 E CB 2.322 31.972 29.700 -0.083 0.000 1.228 151 E HN 0.438 nan 8.360 nan 0.000 0.417 152 R N 1.051 121.622 120.500 0.118 0.000 2.514 152 R HA 0.452 4.792 4.340 0.000 0.000 0.301 152 R C -0.492 175.808 176.300 -0.001 0.000 0.962 152 R CA -0.894 55.246 56.100 0.067 0.000 0.882 152 R CB 1.884 32.219 30.300 0.058 0.000 1.143 152 R HN 0.444 nan 8.270 nan 0.000 0.452 153 R N 2.143 122.656 120.500 0.021 0.000 2.320 153 R HA 0.289 4.629 4.340 0.000 0.000 0.319 153 R C -1.064 175.316 176.300 0.133 0.000 0.969 153 R CA -0.780 55.369 56.100 0.081 0.000 0.857 153 R CB 1.242 31.630 30.300 0.148 0.000 1.160 153 R HN 0.472 nan 8.270 nan 0.000 0.491 154 D N 1.430 121.930 120.400 0.166 0.000 2.272 154 D HA 0.351 4.991 4.640 0.000 0.000 0.247 154 D C -0.474 175.944 176.300 0.196 0.000 0.990 154 D CA -0.638 53.481 54.000 0.199 0.000 0.931 154 D CB 2.474 43.441 40.800 0.278 0.000 1.195 154 D HN 0.035 nan 8.370 nan 0.000 0.477 155 V N 2.123 122.141 119.914 0.173 0.000 2.378 155 V HA 0.373 4.493 4.120 0.000 0.000 0.288 155 V C -0.112 176.055 176.094 0.122 0.000 1.016 155 V CA -0.637 61.752 62.300 0.149 0.000 0.840 155 V CB 1.003 32.901 31.823 0.125 0.000 0.994 155 V HN 0.283 nan 8.190 nan 0.000 0.431 156 L N 5.581 126.877 121.223 0.122 0.000 2.334 156 L HA 0.714 5.054 4.340 0.000 0.000 0.273 156 L C -0.028 176.950 176.870 0.180 0.000 1.013 156 L CA -0.787 54.104 54.840 0.085 0.000 0.816 156 L CB 1.971 43.971 42.059 -0.099 0.000 1.278 156 L HN 0.531 nan 8.230 nan 0.000 0.431 157 R N 1.607 122.191 120.500 0.141 0.000 2.670 157 R HA 0.501 4.841 4.340 0.000 0.000 0.289 157 R C -0.813 175.516 176.300 0.048 0.000 0.965 157 R CA -1.011 55.146 56.100 0.094 0.000 0.899 157 R CB 2.025 32.320 30.300 -0.009 0.000 1.173 157 R HN 0.489 nan 8.270 nan 0.000 0.456 158 R N 1.172 121.624 120.500 -0.080 0.000 2.570 158 R HA 0.293 4.633 4.340 0.000 0.000 0.277 158 R C -0.425 175.702 176.300 -0.288 0.000 1.039 158 R CA 0.293 56.124 56.100 -0.449 0.000 1.065 158 R CB 0.815 30.908 30.300 -0.344 0.000 0.964 158 R HN 0.661 nan 8.270 nan 0.000 0.428 159 A N 1.724 124.348 122.820 -0.326 0.000 2.556 159 A HA 0.161 4.481 4.320 0.000 0.000 0.294 159 A C -0.929 176.560 177.584 -0.159 0.000 1.091 159 A CA -0.746 51.180 52.037 -0.185 0.000 0.704 159 A CB 1.704 20.627 19.000 -0.128 0.000 1.300 159 A HN 0.625 nan 8.150 nan 0.000 0.406 160 D N 1.444 121.780 120.400 -0.107 0.000 2.845 160 D HA 0.187 4.827 4.640 0.000 0.000 0.235 160 D C -0.276 175.992 176.300 -0.054 0.000 1.158 160 D CA 0.129 54.082 54.000 -0.079 0.000 0.990 160 D CB -0.564 40.197 40.800 -0.065 0.000 1.094 160 D HN 0.572 nan 8.370 nan 0.000 0.486 161 N N -0.537 118.135 118.700 -0.046 0.000 2.701 161 N HA 0.201 4.941 4.740 0.000 0.000 0.290 161 N C 0.698 176.214 175.510 0.010 0.000 1.338 161 N CA -0.704 52.339 53.050 -0.013 0.000 0.799 161 N CB 0.179 38.665 38.487 -0.002 0.000 1.491 161 N HN -0.310 nan 8.380 nan 0.000 0.540 162 N N -0.740 117.976 118.700 0.027 0.000 2.364 162 N HA -0.026 4.714 4.740 0.000 0.000 0.183 162 N C 0.789 176.340 175.510 0.068 0.000 1.022 162 N CA 0.877 53.949 53.050 0.036 0.000 0.883 162 N CB -0.305 38.200 38.487 0.031 0.000 0.965 162 N HN 0.492 nan 8.380 nan 0.000 0.438 163 L N -1.655 119.640 121.223 0.119 0.000 2.556 163 L HA 0.307 4.647 4.340 0.000 0.000 0.226 163 L C 1.695 178.750 176.870 0.309 0.000 1.089 163 L CA 0.662 55.638 54.840 0.227 0.000 0.864 163 L CB 0.110 42.353 42.059 0.306 0.000 1.067 163 L HN 0.240 nan 8.230 nan 0.000 0.477 164 G N -1.322 107.563 108.800 0.142 0.000 2.279 164 G HA2 -0.256 3.704 3.960 0.000 0.000 0.223 164 G HA3 -0.256 3.704 3.960 0.000 0.000 0.223 164 G C 0.250 174.932 174.900 -0.364 0.000 1.015 164 G CA -0.207 44.868 45.100 -0.042 0.000 0.621 164 G HN 0.114 nan 8.290 nan 0.000 0.506 165 F N 0.971 120.790 119.950 -0.219 0.000 2.620 165 F HA 0.763 5.290 4.527 0.000 0.000 0.320 165 F C 0.462 176.040 175.800 -0.370 0.000 1.069 165 F CA -0.210 57.495 58.000 -0.492 0.000 0.953 165 F CB 2.238 40.572 39.000 -1.111 0.000 1.322 165 F HN 0.411 nan 8.300 nan 0.000 0.479 166 S N 0.719 116.355 115.700 -0.108 0.000 2.599 166 S HA 0.801 5.271 4.470 0.000 0.000 0.294 166 S C -1.112 173.465 174.600 -0.038 0.000 1.094 166 S CA -0.754 57.416 58.200 -0.051 0.000 0.931 166 S CB 1.390 64.557 63.200 -0.055 0.000 1.093 166 S HN 0.478 nan 8.310 nan 0.000 0.488 167 I N 2.480 123.060 120.570 0.017 0.000 2.304 167 I HA 0.470 4.640 4.170 0.000 0.000 0.291 167 I C 1.025 177.174 176.117 0.054 0.000 1.018 167 I CA -0.714 60.627 61.300 0.068 0.000 1.260 167 I CB 1.348 39.428 38.000 0.134 0.000 1.390 167 I HN 0.918 nan 8.210 nan 0.000 0.475 168 A N 6.129 128.993 122.820 0.074 0.000 1.973 168 A HA 0.259 4.579 4.320 0.000 0.000 0.210 168 A C 0.848 178.507 177.584 0.125 0.000 1.200 168 A CA 0.761 52.844 52.037 0.076 0.000 0.707 168 A CB 0.333 19.368 19.000 0.058 0.000 0.862 168 A HN 0.672 nan 8.150 nan 0.000 0.461 169 K N -1.148 119.341 120.400 0.147 0.000 2.502 169 K HA 0.566 4.886 4.320 0.000 0.000 0.257 169 K C -1.223 175.480 176.600 0.172 0.000 0.938 169 K CA -0.645 55.747 56.287 0.175 0.000 0.819 169 K CB 2.558 35.161 32.500 0.170 0.000 1.333 169 K HN 0.245 nan 8.250 nan 0.000 0.434 170 R N 1.532 122.118 120.500 0.142 0.000 2.512 170 R HA 0.298 4.638 4.340 0.000 0.000 0.291 170 R C -1.600 174.683 176.300 -0.028 0.000 1.097 170 R CA -0.304 55.841 56.100 0.074 0.000 0.940 170 R CB 1.759 32.107 30.300 0.081 0.000 1.198 170 R HN 0.540 nan 8.270 nan 0.000 0.429 171 T N 5.857 120.419 114.554 0.014 0.000 2.771 171 T HA 0.455 4.805 4.350 0.000 0.000 0.281 171 T C -0.195 174.422 174.700 -0.140 0.000 0.982 171 T CA -0.370 61.712 62.100 -0.030 0.000 0.978 171 T CB 0.772 69.698 68.868 0.096 0.000 0.930 171 T HN 0.393 nan 8.240 nan 0.000 0.447 172 I N 3.836 124.266 120.570 -0.234 0.000 2.339 172 I HA 0.326 4.496 4.170 0.000 0.000 0.290 172 I C -0.286 175.699 176.117 -0.220 0.000 0.994 172 I CA -0.410 60.784 61.300 -0.176 0.000 1.191 172 I CB 1.077 38.949 38.000 -0.214 0.000 1.343 172 I HN 0.395 nan 8.210 nan 0.000 0.458 173 L N 7.116 128.238 121.223 -0.168 0.000 2.272 173 L HA 0.413 4.753 4.340 0.000 0.000 0.284 173 L C -0.507 176.340 176.870 -0.039 0.000 1.045 173 L CA -0.586 54.169 54.840 -0.142 0.000 0.842 173 L CB 0.753 42.675 42.059 -0.229 0.000 1.224 173 L HN 0.421 nan 8.230 nan 0.000 0.430 174 L N 3.312 124.526 121.223 -0.016 0.000 2.326 174 L HA 0.246 4.586 4.340 0.000 0.000 0.278 174 L C 0.292 177.159 176.870 -0.004 0.000 1.092 174 L CA 0.135 54.966 54.840 -0.015 0.000 0.810 174 L CB 0.913 42.938 42.059 -0.056 0.000 1.153 174 L HN 0.409 nan 8.230 nan 0.000 0.439 175 D N 6.058 126.443 120.400 -0.025 0.000 2.608 175 D HA 0.400 5.040 4.640 0.000 0.000 0.224 175 D C -0.412 175.879 176.300 -0.014 0.000 1.123 175 D CA 0.300 54.284 54.000 -0.028 0.000 1.030 175 D CB 0.237 41.006 40.800 -0.051 0.000 1.093 175 D HN 0.547 nan 8.370 nan 0.000 0.497 176 A N 0.335 123.147 122.820 -0.013 0.000 2.566 176 A HA 0.473 4.793 4.320 0.000 0.000 0.297 176 A C 0.623 178.201 177.584 -0.009 0.000 1.059 176 A CA -0.544 51.488 52.037 -0.008 0.000 0.691 176 A CB 1.337 20.343 19.000 0.010 0.000 1.282 176 A HN 0.198 nan 8.150 nan 0.000 0.401 177 S N 0.601 116.294 115.700 -0.012 0.000 2.650 177 S HA 0.212 4.682 4.470 0.000 0.000 0.182 177 S C 0.745 175.364 174.600 0.030 0.000 0.832 177 S CA 1.025 59.222 58.200 -0.004 0.000 0.860 177 S CB -0.644 62.540 63.200 -0.026 0.000 0.818 177 S HN 0.869 nan 8.310 nan 0.000 0.600 178 T N 4.246 118.807 114.554 0.012 0.000 2.853 178 T HA 0.343 4.693 4.350 0.000 0.000 0.298 178 T C -0.474 174.228 174.700 0.004 0.000 0.978 178 T CA -0.238 61.871 62.100 0.016 0.000 1.152 178 T CB 0.039 68.907 68.868 0.000 0.000 0.914 178 T HN 0.155 nan 8.240 nan 0.000 0.539 179 L N 4.772 125.999 121.223 0.006 0.000 2.433 179 L HA 0.168 4.508 4.340 0.000 0.000 0.275 179 L C 1.204 178.067 176.870 -0.013 0.000 1.128 179 L CA 0.098 54.931 54.840 -0.012 0.000 0.875 179 L CB 0.091 42.125 42.059 -0.042 0.000 1.171 179 L HN 0.681 nan 8.230 nan 0.000 0.463 180 L N 1.387 122.584 121.223 -0.043 0.000 2.599 180 L HA 0.084 4.424 4.340 0.000 0.000 0.230 180 L C 1.162 177.984 176.870 -0.080 0.000 1.141 180 L CA 0.166 54.962 54.840 -0.074 0.000 0.877 180 L CB -0.346 41.644 42.059 -0.114 0.000 1.009 180 L HN 0.583 nan 8.230 nan 0.000 0.447 181 S N 0.655 116.335 115.700 -0.033 0.000 2.585 181 S HA 0.133 4.603 4.470 0.000 0.000 0.277 181 S C 1.338 175.960 174.600 0.036 0.000 1.241 181 S CA -0.785 57.426 58.200 0.019 0.000 1.041 181 S CB 0.828 64.163 63.200 0.226 0.000 0.987 181 S HN 0.377 nan 8.310 nan 0.000 0.512 182 N N 2.918 121.631 118.700 0.022 0.000 2.223 182 N HA -0.103 4.637 4.740 0.000 0.000 0.185 182 N C 0.162 175.688 175.510 0.026 0.000 1.016 182 N CA 1.106 54.166 53.050 0.016 0.000 0.863 182 N CB -0.828 37.662 38.487 0.005 0.000 0.983 182 N HN 0.723 nan 8.380 nan 0.000 0.429 183 N N -0.998 117.732 118.700 0.050 0.000 3.039 183 N HA 0.299 5.039 4.740 0.000 0.000 0.257 183 N C -1.519 174.030 175.510 0.066 0.000 1.497 183 N CA -0.854 52.217 53.050 0.035 0.000 0.861 183 N CB 0.704 39.198 38.487 0.012 0.000 1.479 183 N HN -0.013 nan 8.380 nan 0.000 0.547 184 L N 1.148 122.385 121.223 0.023 0.000 2.892 184 L HA 0.333 4.673 4.340 0.000 0.000 0.251 184 L C 0.868 177.744 176.870 0.009 0.000 1.339 184 L CA -0.338 54.534 54.840 0.054 0.000 0.900 184 L CB 0.508 42.641 42.059 0.122 0.000 1.246 184 L HN 0.786 nan 8.230 nan 0.000 0.524 185 S N -0.664 114.985 115.700 -0.084 0.000 2.555 185 S HA 0.016 4.486 4.470 0.000 0.000 0.230 185 S C 0.987 175.370 174.600 -0.362 0.000 0.978 185 S CA -0.051 58.037 58.200 -0.186 0.000 0.934 185 S CB -0.053 63.072 63.200 -0.125 0.000 0.766 185 S HN 0.506 nan 8.310 nan 0.000 0.533 186 M N 0.151 119.530 119.600 -0.370 0.000 2.371 186 M HA 0.587 5.068 4.480 0.000 0.000 0.301 186 M C -1.147 174.739 176.300 -0.690 0.000 1.173 186 M CA -0.744 54.263 55.300 -0.488 0.000 1.020 186 M CB -0.455 31.850 32.600 -0.491 0.000 1.490 186 M HN 0.022 nan 8.290 nan 0.000 0.485 187 F N 0.782 120.499 119.950 -0.387 0.000 2.443 187 F HA 0.585 5.112 4.527 0.000 0.000 0.335 187 F C -0.500 175.063 175.800 -0.396 0.000 1.104 187 F CA -0.404 57.347 58.000 -0.414 0.000 1.013 187 F CB 1.283 39.840 39.000 -0.738 0.000 1.136 187 F HN 0.428 nan 8.300 nan 0.000 0.470 188 F N 0.000 119.998 119.950 0.079 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 188 F CB 0.000 38.859 39.000 -0.235 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574