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 2xr8_1_X 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 0.000 175.794 175.800 -0.010 0.000 0.967 9 F CA 0.000 57.935 58.000 -0.109 0.000 1.383 9 F CB 0.000 38.812 39.000 -0.313 0.000 1.145 10 K N 0.316 120.847 120.400 0.219 0.000 1.004 10 K HA -0.126 4.194 4.320 0.001 0.000 0.819 10 K C -0.400 176.302 176.600 0.171 0.000 2.144 10 K CA 0.776 57.155 56.287 0.154 0.000 1.464 10 K CB -1.116 31.431 32.500 0.078 0.000 2.730 10 K HN 0.131 nan 8.250 nan 0.000 0.209 11 T N 1.429 116.065 114.554 0.137 0.000 2.908 11 T HA 0.084 4.435 4.350 0.001 0.000 0.301 11 T C 0.126 174.936 174.700 0.183 0.000 1.019 11 T CA -0.071 62.137 62.100 0.179 0.000 1.152 11 T CB -0.072 68.875 68.868 0.132 0.000 0.966 11 T HN 0.303 nan 8.240 nan 0.000 0.540 12 F N 2.762 122.808 119.950 0.160 0.000 2.623 12 F HA 0.044 4.571 4.527 0.001 0.000 0.383 12 F C 0.985 176.835 175.800 0.084 0.000 1.077 12 F CA -0.557 57.544 58.000 0.168 0.000 1.268 12 F CB 0.318 39.467 39.000 0.248 0.000 1.053 12 F HN 0.522 nan 8.300 nan 0.000 0.571 13 E N 7.363 127.142 120.200 -0.701 0.000 1.972 13 E HA 0.096 4.446 4.350 0.001 0.000 0.292 13 E C -1.100 175.111 176.600 -0.649 0.000 1.193 13 E CA -0.201 55.823 56.400 -0.627 0.000 1.228 13 E CB -0.399 29.026 29.700 -0.459 0.000 1.167 13 E HN 0.450 nan 8.360 nan 0.000 0.479 14 W N 3.467 124.598 121.300 -0.281 0.000 2.170 14 W HA 0.416 5.077 4.660 0.001 0.000 0.336 14 W C -2.190 174.317 176.519 -0.020 0.000 1.283 14 W CA -2.481 54.846 57.345 -0.030 0.000 1.224 14 W CB -0.296 29.290 29.460 0.210 0.000 1.132 14 W HN 0.171 nan 8.180 nan 0.000 0.571 15 P HA 0.116 nan 4.420 nan 0.000 0.274 15 P C 0.385 177.860 177.300 0.292 0.000 1.231 15 P CA -0.237 62.976 63.100 0.189 0.000 0.790 15 P CB 1.776 33.574 31.700 0.163 0.000 0.951 16 S N 0.531 116.337 115.700 0.176 0.000 2.368 16 S HA -0.130 4.340 4.470 0.001 0.000 0.225 16 S C 0.984 175.674 174.600 0.151 0.000 1.030 16 S CA 1.265 59.572 58.200 0.179 0.000 0.999 16 S CB -0.399 62.861 63.200 0.102 0.000 0.844 16 S HN 0.469 nan 8.310 nan 0.000 0.459 17 K N 2.221 122.692 120.400 0.118 0.000 2.310 17 K HA 0.443 4.764 4.320 0.001 0.000 0.290 17 K C -0.256 176.411 176.600 0.112 0.000 1.077 17 K CA -0.172 56.174 56.287 0.097 0.000 0.922 17 K CB 0.430 32.975 32.500 0.076 0.000 1.057 17 K HN 0.205 nan 8.250 nan 0.000 0.479 18 A N 3.446 126.324 122.820 0.097 0.000 2.466 18 A HA 0.450 4.770 4.320 0.001 0.000 0.238 18 A C 0.020 177.650 177.584 0.076 0.000 1.074 18 A CA 0.012 52.101 52.037 0.086 0.000 0.774 18 A CB 0.111 19.141 19.000 0.049 0.000 1.015 18 A HN 0.889 nan 8.150 nan 0.000 0.498 19 A N 1.604 124.469 122.820 0.075 0.000 2.498 19 A HA 0.502 4.822 4.320 0.001 0.000 0.239 19 A C 1.099 178.703 177.584 0.032 0.000 1.068 19 A CA 0.235 52.308 52.037 0.059 0.000 0.766 19 A CB -0.493 18.530 19.000 0.039 0.000 1.003 19 A HN 1.965 nan 8.150 nan 0.000 0.497 20 G N 0.355 109.175 108.800 0.032 0.000 2.562 20 G HA2 0.245 4.205 3.960 0.001 0.000 0.233 20 G HA3 0.245 4.205 3.960 0.001 0.000 0.233 20 G C 0.892 175.795 174.900 0.006 0.000 1.266 20 G CA -0.197 44.916 45.100 0.022 0.000 0.852 20 G HN 0.757 nan 8.290 nan 0.000 0.581 21 L N 0.349 121.577 121.223 0.009 0.000 2.046 21 L HA -0.104 4.236 4.340 0.001 0.000 0.208 21 L C 2.881 179.750 176.870 -0.001 0.000 1.077 21 L CA 1.577 56.420 54.840 0.005 0.000 0.747 21 L CB -0.295 41.771 42.059 0.011 0.000 0.896 21 L HN 0.689 nan 8.230 nan 0.000 0.432 22 E N -0.323 119.879 120.200 0.002 0.000 2.106 22 E HA -0.227 4.123 4.350 0.001 0.000 0.192 22 E C 2.056 178.646 176.600 -0.017 0.000 0.984 22 E CA 0.799 57.200 56.400 0.001 0.000 0.806 22 E CB -0.026 29.680 29.700 0.010 0.000 0.750 22 E HN 0.241 nan 8.360 nan 0.000 0.458 23 L N 1.098 122.299 121.223 -0.036 0.000 2.056 23 L HA -0.195 4.146 4.340 0.001 0.000 0.207 23 L C 2.350 179.137 176.870 -0.140 0.000 1.078 23 L CA 1.762 56.539 54.840 -0.105 0.000 0.749 23 L CB -0.457 41.527 42.059 -0.124 0.000 0.901 23 L HN -0.001 nan 8.230 nan 0.000 0.433 24 Q N 0.057 119.804 119.800 -0.087 0.000 2.045 24 Q HA -0.277 4.064 4.340 0.001 0.000 0.206 24 Q C 2.223 178.176 176.000 -0.080 0.000 0.991 24 Q CA 2.426 58.182 55.803 -0.078 0.000 0.851 24 Q CB -0.623 28.095 28.738 -0.034 0.000 0.911 24 Q HN 0.662 nan 8.270 nan 0.000 0.418 25 N N -0.527 118.146 118.700 -0.045 0.000 2.120 25 N HA -0.186 4.554 4.740 0.001 0.000 0.188 25 N C 1.535 177.019 175.510 -0.043 0.000 1.024 25 N CA 1.387 54.420 53.050 -0.029 0.000 0.852 25 N CB 0.003 38.495 38.487 0.007 0.000 1.003 25 N HN 0.383 nan 8.380 nan 0.000 0.424 26 E N 0.436 120.620 120.200 -0.027 0.000 2.058 26 E HA -0.168 4.183 4.350 0.001 0.000 0.194 26 E C 2.101 178.669 176.600 -0.053 0.000 0.997 26 E CA 1.172 57.596 56.400 0.040 0.000 0.801 26 E CB -0.005 29.768 29.700 0.122 0.000 0.746 26 E HN 0.401 nan 8.360 nan 0.000 0.450 27 I N 0.823 121.233 120.570 -0.267 0.000 2.286 27 I HA -0.222 3.949 4.170 0.001 0.000 0.245 27 I C 2.221 178.157 176.117 -0.301 0.000 1.104 27 I CA 1.013 62.018 61.300 -0.491 0.000 1.397 27 I CB -0.075 37.597 38.000 -0.547 0.000 1.072 27 I HN 0.094 nan 8.210 nan 0.000 0.417 28 E N 0.261 120.314 120.200 -0.245 0.000 2.058 28 E HA -0.265 4.086 4.350 0.001 0.000 0.194 28 E C 2.171 178.307 176.600 -0.774 0.000 0.997 28 E CA 1.044 57.182 56.400 -0.436 0.000 0.801 28 E CB -0.038 29.455 29.700 -0.344 0.000 0.746 28 E HN 0.426 nan 8.360 nan 0.000 0.450 29 Q N -0.324 119.257 119.800 -0.365 0.000 2.224 29 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 29 Q C 1.949 177.917 176.000 -0.053 0.000 0.970 29 Q CA 0.798 56.513 55.803 -0.147 0.000 0.865 29 Q CB -0.227 28.529 28.738 0.029 0.000 0.922 29 Q HN 0.306 nan 8.270 nan 0.000 0.445 30 F N 0.256 120.070 119.950 -0.227 0.000 2.102 30 F HA -0.253 4.274 4.527 0.001 0.000 0.298 30 F C 1.759 177.448 175.800 -0.185 0.000 1.105 30 F CA 1.284 59.158 58.000 -0.209 0.000 1.239 30 F CB -0.373 38.380 39.000 -0.411 0.000 0.991 30 F HN -0.031 nan 8.300 nan 0.000 0.474 31 Y N -0.636 119.546 120.300 -0.198 0.000 2.224 31 Y HA -0.236 4.315 4.550 0.001 0.000 0.289 31 Y C 2.376 178.246 175.900 -0.051 0.000 1.146 31 Y CA 1.571 59.556 58.100 -0.193 0.000 1.182 31 Y CB -1.280 37.131 38.460 -0.083 0.000 0.983 31 Y HN 0.115 nan 8.280 nan 0.000 0.524 32 Y N -0.315 120.034 120.300 0.081 0.000 2.181 32 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 32 Y C 2.422 178.311 175.900 -0.019 0.000 1.146 32 Y CA 0.722 58.846 58.100 0.040 0.000 1.164 32 Y CB -1.052 37.438 38.460 0.049 0.000 0.982 32 Y HN 0.053 nan 8.280 nan 0.000 0.515 33 R N 0.058 120.606 120.500 0.080 0.000 2.096 33 R HA -0.168 4.173 4.340 0.001 0.000 0.235 33 R C 2.243 178.489 176.300 -0.091 0.000 1.127 33 R CA 1.423 57.514 56.100 -0.016 0.000 0.968 33 R CB -0.298 29.972 30.300 -0.050 0.000 0.861 33 R HN 0.435 nan 8.270 nan 0.000 0.440 34 E N 0.698 120.765 120.200 -0.222 0.000 2.072 34 E HA -0.158 4.192 4.350 0.001 0.000 0.191 34 E C 1.923 178.455 176.600 -0.113 0.000 0.985 34 E CA 1.044 57.331 56.400 -0.189 0.000 0.801 34 E CB -0.004 29.505 29.700 -0.317 0.000 0.750 34 E HN 0.327 nan 8.360 nan 0.000 0.452 35 A N 1.108 123.875 122.820 -0.088 0.000 1.978 35 A HA -0.218 4.102 4.320 0.001 0.000 0.220 35 A C 2.134 179.695 177.584 -0.039 0.000 1.170 35 A CA 1.311 53.278 52.037 -0.116 0.000 0.636 35 A CB -0.420 18.612 19.000 0.053 0.000 0.810 35 A HN 0.260 nan 8.150 nan 0.000 0.448 36 Q N -0.360 119.454 119.800 0.023 0.000 2.079 36 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 36 Q C 2.222 178.273 176.000 0.085 0.000 0.974 36 Q CA 1.299 57.165 55.803 0.104 0.000 0.840 36 Q CB -0.415 28.377 28.738 0.090 0.000 0.898 36 Q HN 0.750 nan 8.270 nan 0.000 0.430 37 L N 0.155 121.373 121.223 -0.008 0.000 2.012 37 L HA -0.213 4.128 4.340 0.001 0.000 0.210 37 L C 2.474 179.234 176.870 -0.185 0.000 1.073 37 L CA 0.998 55.810 54.840 -0.047 0.000 0.748 37 L CB -0.548 41.519 42.059 0.013 0.000 0.891 37 L HN 0.184 nan 8.230 nan 0.000 0.431 38 L N -0.622 120.431 121.223 -0.283 0.000 2.093 38 L HA -0.191 4.150 4.340 0.001 0.000 0.208 38 L C 1.995 178.721 176.870 -0.240 0.000 1.085 38 L CA 0.945 55.534 54.840 -0.417 0.000 0.755 38 L CB -0.482 41.220 42.059 -0.595 0.000 0.904 38 L HN 0.262 nan 8.230 nan 0.000 0.435 39 D N -1.527 118.797 120.400 -0.126 0.000 2.317 39 D HA -0.085 4.555 4.640 0.001 0.000 0.211 39 D C 1.407 177.490 176.300 -0.363 0.000 0.966 39 D CA 0.991 54.893 54.000 -0.164 0.000 0.876 39 D CB 0.067 40.787 40.800 -0.133 0.000 0.927 39 D HN 0.398 nan 8.370 nan 0.000 0.519 40 H N -0.026 118.969 119.070 -0.126 0.000 2.486 40 H HA 0.291 4.847 4.556 0.001 0.000 0.284 40 H C 0.119 175.334 175.328 -0.188 0.000 1.103 40 H CA -0.096 55.882 56.048 -0.116 0.000 1.089 40 H CB 0.553 30.266 29.762 -0.081 0.000 1.603 40 H HN 0.015 nan 8.280 nan 0.000 0.557 41 R N -0.051 120.276 120.500 -0.288 0.000 3.641 41 R HA -0.157 4.184 4.340 0.001 0.000 0.286 41 R C 0.252 176.223 176.300 -0.548 0.000 1.153 41 R CA 0.541 56.283 56.100 -0.596 0.000 0.775 41 R CB -1.999 28.198 30.300 -0.171 0.000 1.215 41 R HN 0.276 nan 8.270 nan 0.000 0.474 42 A N 0.399 122.981 122.820 -0.396 0.000 3.056 42 A HA 0.293 4.613 4.320 0.001 0.000 0.274 42 A C 0.672 178.178 177.584 -0.129 0.000 1.661 42 A CA -0.342 51.592 52.037 -0.172 0.000 1.363 42 A CB -0.456 18.505 19.000 -0.064 0.000 1.139 42 A HN 0.453 nan 8.150 nan 0.000 0.598 43 Y N 0.138 120.457 120.300 0.031 0.000 2.337 43 Y HA -0.125 4.425 4.550 0.001 0.000 0.293 43 Y C 2.183 178.146 175.900 0.104 0.000 1.123 43 Y CA 1.144 59.262 58.100 0.031 0.000 1.201 43 Y CB 0.231 38.663 38.460 -0.047 0.000 1.011 43 Y HN 0.540 nan 8.280 nan 0.000 0.545 44 E N 0.328 120.655 120.200 0.213 0.000 2.047 44 E HA -0.180 4.171 4.350 0.001 0.000 0.191 44 E C 2.426 179.139 176.600 0.188 0.000 0.987 44 E CA 1.118 57.623 56.400 0.177 0.000 0.799 44 E CB -0.507 29.262 29.700 0.116 0.000 0.752 44 E HN 0.457 nan 8.360 nan 0.000 0.449 45 A N 0.782 123.689 122.820 0.144 0.000 1.930 45 A HA -0.159 4.161 4.320 0.001 0.000 0.217 45 A C 1.964 179.630 177.584 0.137 0.000 1.175 45 A CA 1.244 53.349 52.037 0.114 0.000 0.627 45 A CB -0.947 18.098 19.000 0.075 0.000 0.815 45 A HN 0.419 nan 8.150 nan 0.000 0.443 46 W N -0.735 120.561 121.300 -0.007 0.000 2.418 46 W HA -0.093 4.568 4.660 0.001 0.000 0.292 46 W C 1.686 178.208 176.519 0.004 0.000 1.213 46 W CA 1.453 58.774 57.345 -0.040 0.000 1.283 46 W CB -0.334 29.060 29.460 -0.110 0.000 1.119 46 W HN 0.331 nan 8.180 nan 0.000 0.542 47 F N 1.122 121.029 119.950 -0.072 0.000 2.259 47 F HA 0.044 4.571 4.527 0.001 0.000 0.298 47 F C 2.166 177.860 175.800 -0.177 0.000 1.088 47 F CA 1.703 59.559 58.000 -0.239 0.000 1.358 47 F CB -0.700 38.257 39.000 -0.072 0.000 1.040 47 F HN -0.109 nan 8.300 nan 0.000 0.505 48 A N -0.073 122.713 122.820 -0.057 0.000 2.248 48 A HA -0.003 4.318 4.320 0.001 0.000 0.210 48 A C 1.934 179.422 177.584 -0.161 0.000 1.174 48 A CA 1.080 53.067 52.037 -0.083 0.000 0.750 48 A CB -0.994 18.022 19.000 0.028 0.000 0.780 48 A HN 0.516 nan 8.150 nan 0.000 0.478 49 L N -1.026 120.037 121.223 -0.267 0.000 2.463 49 L HA 0.213 4.554 4.340 0.001 0.000 0.219 49 L C 0.233 176.932 176.870 -0.285 0.000 1.088 49 L CA -0.129 54.580 54.840 -0.219 0.000 0.849 49 L CB -0.148 41.789 42.059 -0.203 0.000 1.012 49 L HN 0.222 nan 8.230 nan 0.000 0.468 50 L N 1.098 122.028 121.223 -0.489 0.000 2.360 50 L HA 0.132 4.472 4.340 0.001 0.000 0.276 50 L C -0.270 176.475 176.870 -0.208 0.000 1.121 50 L CA -0.354 54.240 54.840 -0.410 0.000 0.845 50 L CB 0.284 41.963 42.059 -0.634 0.000 1.143 50 L HN 0.026 nan 8.230 nan 0.000 0.452 51 D N 2.455 122.798 120.400 -0.095 0.000 2.358 51 D HA 0.074 4.715 4.640 0.001 0.000 0.244 51 D C 1.021 177.285 176.300 -0.059 0.000 1.163 51 D CA -0.294 53.659 54.000 -0.078 0.000 0.945 51 D CB 1.040 41.808 40.800 -0.053 0.000 1.152 51 D HN 0.364 nan 8.370 nan 0.000 0.451 52 K N 0.243 120.521 120.400 -0.203 0.000 2.103 52 K HA -0.139 4.181 4.320 0.001 0.000 0.207 52 K C 0.661 177.218 176.600 -0.071 0.000 1.048 52 K CA 1.154 57.260 56.287 -0.302 0.000 0.930 52 K CB 0.015 32.352 32.500 -0.270 0.000 0.716 52 K HN 0.468 nan 8.250 nan 0.000 0.444 53 D N 0.804 121.192 120.400 -0.020 0.000 2.561 53 D HA 0.001 4.642 4.640 0.001 0.000 0.232 53 D C 0.159 176.514 176.300 0.092 0.000 1.198 53 D CA -0.394 53.625 54.000 0.033 0.000 0.826 53 D CB -0.645 40.159 40.800 0.007 0.000 0.992 53 D HN 0.004 nan 8.370 nan 0.000 0.490 54 I N 1.308 121.956 120.570 0.129 0.000 2.683 54 I HA 0.031 4.201 4.170 0.001 0.000 0.286 54 I C -0.334 175.948 176.117 0.275 0.000 1.175 54 I CA 0.135 61.541 61.300 0.177 0.000 1.429 54 I CB 0.315 38.401 38.000 0.143 0.000 1.371 54 I HN 0.138 nan 8.210 nan 0.000 0.569 55 H N 7.587 126.761 119.070 0.174 0.000 2.718 55 H HA 0.189 4.746 4.556 0.001 0.000 0.295 55 H C -1.764 173.743 175.328 0.299 0.000 1.051 55 H CA -0.779 55.392 56.048 0.205 0.000 1.260 55 H CB 0.624 30.460 29.762 0.123 0.000 1.403 55 H HN 0.689 nan 8.280 nan 0.000 0.488 56 Y N 6.774 127.078 120.300 0.007 0.000 2.504 56 Y HA 0.204 4.755 4.550 0.001 0.000 0.339 56 Y C -1.660 174.278 175.900 0.065 0.000 0.974 56 Y CA -0.765 57.370 58.100 0.058 0.000 1.232 56 Y CB 0.077 38.615 38.460 0.130 0.000 1.108 56 Y HN 0.484 nan 8.280 nan 0.000 0.509 57 F N 7.505 127.250 119.950 -0.341 0.000 2.507 57 F HA 0.586 5.114 4.527 0.001 0.000 0.325 57 F C -1.181 174.552 175.800 -0.112 0.000 1.116 57 F CA -1.500 56.369 58.000 -0.218 0.000 0.930 57 F CB 1.538 40.358 39.000 -0.299 0.000 1.146 57 F HN 0.428 nan 8.300 nan 0.000 0.447 58 M N 10.041 129.320 119.600 -0.536 0.000 1.996 58 M HA 0.398 4.878 4.480 0.001 0.000 0.268 58 M C -2.947 173.023 176.300 -0.550 0.000 0.888 58 M CA -1.833 53.202 55.300 -0.441 0.000 0.939 58 M CB 1.470 34.048 32.600 -0.037 0.000 1.736 58 M HN 0.257 nan 8.290 nan 0.000 0.407 59 P HA 0.234 nan 4.420 nan 0.000 0.274 59 P C -0.858 176.391 177.300 -0.085 0.000 1.237 59 P CA -0.304 62.565 63.100 -0.384 0.000 0.793 59 P CB 0.857 32.504 31.700 -0.088 0.000 0.977 60 L N 1.575 122.729 121.223 -0.116 0.000 2.436 60 L HA 0.345 4.685 4.340 0.001 0.000 0.265 60 L C 1.261 178.107 176.870 -0.041 0.000 1.168 60 L CA -0.179 54.594 54.840 -0.111 0.000 0.815 60 L CB -0.072 41.879 42.059 -0.179 0.000 1.109 60 L HN 0.295 nan 8.230 nan 0.000 0.462 61 R N 0.232 120.689 120.500 -0.071 0.000 2.599 61 R HA 0.550 4.891 4.340 0.001 0.000 0.295 61 R C -0.723 175.504 176.300 -0.122 0.000 0.963 61 R CA -0.612 55.361 56.100 -0.211 0.000 0.883 61 R CB 2.249 32.359 30.300 -0.316 0.000 1.171 61 R HN 0.754 nan 8.270 nan 0.000 0.450 62 T N -1.230 113.249 114.554 -0.126 0.000 2.924 62 T HA 0.383 4.734 4.350 0.001 0.000 0.291 62 T C -0.210 174.447 174.700 -0.072 0.000 1.045 62 T CA -1.135 60.923 62.100 -0.070 0.000 1.015 62 T CB 1.379 70.224 68.868 -0.038 0.000 1.103 62 T HN 0.332 nan 8.240 nan 0.000 0.496 63 N N 2.576 121.249 118.700 -0.045 0.000 2.401 63 N HA 0.257 4.997 4.740 0.001 0.000 0.255 63 N C -0.378 175.119 175.510 -0.021 0.000 1.110 63 N CA -0.413 52.617 53.050 -0.035 0.000 0.949 63 N CB 0.652 39.124 38.487 -0.026 0.000 1.110 63 N HN 0.384 nan 8.380 nan 0.000 0.490 64 R N 1.615 122.104 120.500 -0.017 0.000 2.740 64 R HA 0.452 4.793 4.340 0.001 0.000 0.282 64 R C 0.514 176.815 176.300 0.003 0.000 0.969 64 R CA -0.830 55.268 56.100 -0.003 0.000 0.918 64 R CB 1.304 31.607 30.300 0.005 0.000 1.175 64 R HN 0.384 nan 8.270 nan 0.000 0.464 65 M N 2.119 121.723 119.600 0.006 0.000 2.245 65 M HA 0.079 4.559 4.480 0.001 0.000 0.330 65 M C 1.973 178.282 176.300 0.015 0.000 1.098 65 M CA 0.190 55.495 55.300 0.009 0.000 1.172 65 M CB 0.065 32.670 32.600 0.009 0.000 1.467 65 M HN 0.582 nan 8.290 nan 0.000 0.454 66 I N 1.560 122.140 120.570 0.016 0.000 2.236 66 I HA -0.380 3.790 4.170 0.001 0.000 0.249 66 I C 2.212 178.343 176.117 0.023 0.000 1.102 66 I CA 1.790 63.103 61.300 0.022 0.000 1.365 66 I CB -0.407 37.605 38.000 0.020 0.000 1.051 66 I HN 0.708 nan 8.210 nan 0.000 0.420 67 R N 1.127 121.638 120.500 0.019 0.000 2.235 67 R HA -0.066 4.275 4.340 0.001 0.000 0.213 67 R C 1.190 177.502 176.300 0.021 0.000 1.059 67 R CA 1.199 57.310 56.100 0.018 0.000 0.997 67 R CB -0.527 29.782 30.300 0.014 0.000 0.884 67 R HN 0.340 nan 8.270 nan 0.000 0.462 68 E N 0.070 120.284 120.200 0.022 0.000 2.685 68 E HA 0.172 4.523 4.350 0.001 0.000 0.208 68 E C 0.783 177.404 176.600 0.035 0.000 0.996 68 E CA 0.008 56.423 56.400 0.025 0.000 1.054 68 E CB 0.952 30.664 29.700 0.020 0.000 1.075 68 E HN 0.576 nan 8.360 nan 0.000 0.460 69 G N 1.648 110.473 108.800 0.040 0.000 2.559 69 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 69 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 69 G C 1.376 176.326 174.900 0.084 0.000 1.126 69 G CA 0.417 45.551 45.100 0.057 0.000 0.778 69 G HN 0.275 nan 8.290 nan 0.000 0.543 70 E N 0.554 120.796 120.200 0.071 0.000 2.427 70 E HA -0.003 4.348 4.350 0.001 0.000 0.196 70 E C 1.518 178.175 176.600 0.095 0.000 1.028 70 E CA 0.215 56.663 56.400 0.080 0.000 0.864 70 E CB -0.285 29.445 29.700 0.050 0.000 0.813 70 E HN 0.455 nan 8.360 nan 0.000 0.514 71 L N 1.137 122.409 121.223 0.083 0.000 2.928 71 L HA 0.253 4.593 4.340 0.001 0.000 0.246 71 L C 2.030 178.949 176.870 0.082 0.000 1.239 71 L CA -0.151 54.738 54.840 0.082 0.000 1.035 71 L CB 0.162 42.252 42.059 0.052 0.000 1.360 71 L HN 0.055 nan 8.230 nan 0.000 0.529 72 E N 0.503 120.767 120.200 0.106 0.000 2.046 72 E HA -0.109 4.242 4.350 0.001 0.000 0.190 72 E C -0.019 176.545 176.600 -0.058 0.000 0.982 72 E CA 0.981 57.384 56.400 0.006 0.000 0.800 72 E CB 0.250 29.941 29.700 -0.014 0.000 0.756 72 E HN 0.340 nan 8.360 nan 0.000 0.449 73 Y N 0.462 120.849 120.300 0.144 0.000 2.403 73 Y HA 0.144 4.694 4.550 0.001 0.000 0.323 73 Y C 0.554 176.550 175.900 0.160 0.000 1.226 73 Y CA -0.677 57.532 58.100 0.182 0.000 1.235 73 Y CB 1.458 40.141 38.460 0.370 0.000 1.248 73 Y HN -0.123 nan 8.280 nan 0.000 0.489 74 S N 0.950 116.840 115.700 0.315 0.000 2.564 74 S HA 0.451 4.922 4.470 0.001 0.000 0.278 74 S C 0.350 175.163 174.600 0.355 0.000 1.333 74 S CA -0.314 58.036 58.200 0.249 0.000 1.048 74 S CB 0.141 63.438 63.200 0.161 0.000 0.900 74 S HN 0.891 nan 8.310 nan 0.000 0.505 75 G N 2.003 110.957 108.800 0.256 0.000 2.543 75 G HA2 0.338 4.298 3.960 0.001 0.000 0.290 75 G HA3 0.338 4.298 3.960 0.001 0.000 0.290 75 G C 0.077 175.122 174.900 0.243 0.000 1.310 75 G CA -0.184 45.048 45.100 0.221 0.000 1.025 75 G HN 0.850 nan 8.290 nan 0.000 0.502 76 D N -1.478 118.980 120.400 0.097 0.000 2.349 76 D HA -0.081 4.560 4.640 0.001 0.000 0.224 76 D C 1.650 177.978 176.300 0.047 0.000 1.029 76 D CA 0.518 54.520 54.000 0.002 0.000 0.879 76 D CB 0.199 40.910 40.800 -0.149 0.000 0.906 76 D HN 0.410 nan 8.370 nan 0.000 0.528 77 Q N 0.291 120.130 119.800 0.064 0.000 2.219 77 Q HA 0.137 4.478 4.340 0.001 0.000 0.209 77 Q C -0.645 175.401 176.000 0.077 0.000 0.854 77 Q CA -0.020 55.819 55.803 0.058 0.000 0.960 77 Q CB 0.280 29.039 28.738 0.035 0.000 1.116 77 Q HN 0.088 nan 8.270 nan 0.000 0.500 78 D N 0.937 121.404 120.400 0.112 0.000 2.440 78 D HA 0.428 5.068 4.640 0.001 0.000 0.258 78 D C 0.122 176.490 176.300 0.113 0.000 1.092 78 D CA -0.708 53.354 54.000 0.102 0.000 1.016 78 D CB 1.264 42.129 40.800 0.108 0.000 1.141 78 D HN 0.043 nan 8.370 nan 0.000 0.552 79 L N 0.400 121.661 121.223 0.064 0.000 2.467 79 L HA 0.434 4.775 4.340 0.001 0.000 0.270 79 L C 0.479 177.353 176.870 0.006 0.000 1.205 79 L CA 0.083 54.943 54.840 0.034 0.000 0.828 79 L CB 0.436 42.486 42.059 -0.014 0.000 1.101 79 L HN 0.416 nan 8.230 nan 0.000 0.479 80 A N 0.246 123.048 122.820 -0.029 0.000 2.564 80 A HA 0.450 4.771 4.320 0.001 0.000 0.288 80 A C 0.214 177.651 177.584 -0.245 0.000 1.164 80 A CA -0.605 51.350 52.037 -0.138 0.000 0.712 80 A CB 0.930 19.947 19.000 0.029 0.000 1.303 80 A HN 0.784 nan 8.150 nan 0.000 0.418 81 H N -0.708 118.267 119.070 -0.158 0.000 2.403 81 H HA 0.187 4.744 4.556 0.001 0.000 0.298 81 H C -0.617 174.394 175.328 -0.527 0.000 1.059 81 H CA 1.477 57.335 56.048 -0.318 0.000 1.363 81 H CB 0.086 29.663 29.762 -0.308 0.000 1.410 81 H HN 0.465 nan 8.280 nan 0.000 0.528 82 F N 0.241 120.244 119.950 0.088 0.000 2.569 82 F HA 0.267 4.795 4.527 0.001 0.000 0.312 82 F C -0.480 175.435 175.800 0.193 0.000 1.109 82 F CA -0.931 57.164 58.000 0.159 0.000 0.919 82 F CB 2.574 41.714 39.000 0.233 0.000 1.211 82 F HN -0.206 nan 8.300 nan 0.000 0.446 83 D N 2.964 123.642 120.400 0.463 0.000 2.381 83 D HA 0.171 4.812 4.640 0.001 0.000 0.245 83 D C -1.116 175.421 176.300 0.395 0.000 1.297 83 D CA -0.178 54.100 54.000 0.465 0.000 0.931 83 D CB 0.742 41.815 40.800 0.454 0.000 1.334 83 D HN 0.385 nan 8.370 nan 0.000 0.535 84 E N 0.800 121.239 120.200 0.399 0.000 2.227 84 E HA 0.484 4.835 4.350 0.001 0.000 0.268 84 E C 0.351 177.161 176.600 0.351 0.000 0.907 84 E CA -0.642 55.981 56.400 0.372 0.000 0.786 84 E CB 1.882 31.818 29.700 0.393 0.000 1.191 84 E HN 0.389 nan 8.360 nan 0.000 0.411 85 T N -2.389 112.343 114.554 0.296 0.000 2.938 85 T HA 0.206 4.557 4.350 0.001 0.000 0.285 85 T C 1.105 175.965 174.700 0.268 0.000 1.028 85 T CA -0.613 61.652 62.100 0.275 0.000 1.005 85 T CB 1.272 70.277 68.868 0.228 0.000 1.157 85 T HN 0.521 nan 8.240 nan 0.000 0.550 86 H N 0.551 119.721 119.070 0.167 0.000 2.390 86 H HA -0.125 4.431 4.556 0.001 0.000 0.298 86 H C 1.534 177.037 175.328 0.291 0.000 1.106 86 H CA 2.459 58.617 56.048 0.183 0.000 1.297 86 H CB 0.148 29.957 29.762 0.080 0.000 1.375 86 H HN 0.755 nan 8.280 nan 0.000 0.509 87 E N -0.688 119.704 120.200 0.321 0.000 2.046 87 E HA -0.102 4.249 4.350 0.001 0.000 0.190 87 E C 2.468 179.206 176.600 0.231 0.000 0.982 87 E CA 1.757 58.313 56.400 0.260 0.000 0.800 87 E CB -0.374 29.438 29.700 0.185 0.000 0.756 87 E HN 0.605 nan 8.360 nan 0.000 0.449 88 T N -1.224 113.454 114.554 0.207 0.000 2.951 88 T HA -0.052 4.298 4.350 0.001 0.000 0.268 88 T C 1.774 176.580 174.700 0.178 0.000 1.073 88 T CA 0.702 62.913 62.100 0.185 0.000 1.134 88 T CB -0.041 68.944 68.868 0.195 0.000 0.884 88 T HN -0.085 nan 8.240 nan 0.000 0.479 89 M N 0.288 120.006 119.600 0.197 0.000 2.175 89 M HA 0.105 4.586 4.480 0.001 0.000 0.264 89 M C 2.133 178.447 176.300 0.024 0.000 1.063 89 M CA 1.134 56.541 55.300 0.178 0.000 1.119 89 M CB -1.219 31.516 32.600 0.225 0.000 1.377 89 M HN 0.422 nan 8.290 nan 0.000 0.415 90 Y N 0.957 121.154 120.300 -0.171 0.000 2.207 90 Y HA -0.139 4.411 4.550 0.001 0.000 0.287 90 Y C 2.224 177.931 175.900 -0.322 0.000 1.156 90 Y CA 1.910 59.670 58.100 -0.566 0.000 1.182 90 Y CB -0.690 37.605 38.460 -0.276 0.000 0.979 90 Y HN 0.242 nan 8.280 nan 0.000 0.521 91 G N 0.010 108.765 108.800 -0.075 0.000 2.418 91 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 91 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 91 G C 1.743 176.554 174.900 -0.149 0.000 1.158 91 G CA 0.827 45.867 45.100 -0.100 0.000 0.771 91 G HN 0.370 nan 8.290 nan 0.000 0.545 92 R N -0.304 120.159 120.500 -0.062 0.000 2.096 92 R HA 0.025 4.366 4.340 0.001 0.000 0.235 92 R C 2.409 178.676 176.300 -0.055 0.000 1.127 92 R CA 0.874 56.983 56.100 0.015 0.000 0.968 92 R CB -0.255 30.167 30.300 0.203 0.000 0.861 92 R HN 0.285 nan 8.270 nan 0.000 0.440 93 I N 0.339 120.765 120.570 -0.241 0.000 2.353 93 I HA -0.163 4.008 4.170 0.001 0.000 0.248 93 I C 2.343 178.208 176.117 -0.421 0.000 1.119 93 I CA 1.089 62.162 61.300 -0.379 0.000 1.417 93 I CB -0.620 37.028 38.000 -0.587 0.000 1.078 93 I HN 0.093 nan 8.210 nan 0.000 0.421 94 R N 1.427 121.616 120.500 -0.518 0.000 2.120 94 R HA -0.192 4.148 4.340 0.001 0.000 0.234 94 R C 2.304 178.438 176.300 -0.277 0.000 1.123 94 R CA 1.493 57.332 56.100 -0.435 0.000 0.975 94 R CB -0.116 29.901 30.300 -0.473 0.000 0.866 94 R HN 0.264 nan 8.270 nan 0.000 0.446 95 K N -0.562 119.696 120.400 -0.237 0.000 2.044 95 K HA -0.046 4.275 4.320 0.001 0.000 0.204 95 K C 1.766 178.235 176.600 -0.218 0.000 1.049 95 K CA 1.252 57.419 56.287 -0.200 0.000 0.945 95 K CB -0.123 32.286 32.500 -0.151 0.000 0.724 95 K HN 0.131 nan 8.250 nan 0.000 0.440 96 V N 1.911 121.680 119.914 -0.242 0.000 2.759 96 V HA -0.122 3.998 4.120 0.001 0.000 0.256 96 V C 1.597 177.536 176.094 -0.258 0.000 1.080 96 V CA 2.196 64.313 62.300 -0.304 0.000 1.101 96 V CB -0.320 31.201 31.823 -0.503 0.000 0.698 96 V HN 0.711 nan 8.190 nan 0.000 0.477 97 T N -2.980 111.445 114.554 -0.215 0.000 3.122 97 T HA 0.179 4.530 4.350 0.001 0.000 0.250 97 T C 0.803 175.437 174.700 -0.110 0.000 1.067 97 T CA 0.514 62.550 62.100 -0.107 0.000 0.966 97 T CB 0.083 68.901 68.868 -0.083 0.000 1.002 97 T HN 0.312 nan 8.240 nan 0.000 0.542 98 S N 0.613 116.218 115.700 -0.159 0.000 2.541 98 S HA 0.260 4.731 4.470 0.001 0.000 0.283 98 S C 0.725 175.205 174.600 -0.200 0.000 1.196 98 S CA -0.699 57.395 58.200 -0.178 0.000 1.062 98 S CB 0.833 63.899 63.200 -0.223 0.000 1.009 98 S HN 0.198 nan 8.310 nan 0.000 0.502 99 D N 2.300 122.597 120.400 -0.172 0.000 2.218 99 D HA -0.092 4.548 4.640 0.001 0.000 0.204 99 D C 1.674 177.736 176.300 -0.397 0.000 0.976 99 D CA 1.241 55.144 54.000 -0.162 0.000 0.853 99 D CB -0.056 40.703 40.800 -0.068 0.000 0.939 99 D HN 0.492 nan 8.370 nan 0.000 0.481 100 V N -1.992 117.578 119.914 -0.574 0.000 3.577 100 V HA 0.377 4.497 4.120 0.001 0.000 0.294 100 V C 1.117 176.375 176.094 -1.394 0.000 1.317 100 V CA 0.019 61.608 62.300 -1.185 0.000 1.169 100 V CB -0.057 31.409 31.823 -0.595 0.000 1.011 100 V HN -0.021 nan 8.190 nan 0.000 0.426 101 G N -0.020 108.283 108.800 -0.829 0.000 2.977 101 G HA2 0.315 4.275 3.960 0.001 0.000 0.306 101 G HA3 0.315 4.275 3.960 0.001 0.000 0.306 101 G C 0.254 174.939 174.900 -0.359 0.000 0.885 101 G CA -0.548 44.223 45.100 -0.549 0.000 1.649 101 G HN 0.610 nan 8.290 nan 0.000 0.514 102 W N 2.025 123.312 121.300 -0.022 0.000 2.363 102 W HA -0.076 4.585 4.660 0.001 0.000 0.296 102 W C 2.440 178.948 176.519 -0.019 0.000 1.212 102 W CA 0.629 57.965 57.345 -0.017 0.000 1.260 102 W CB 0.017 29.469 29.460 -0.013 0.000 1.131 102 W HN 0.533 nan 8.180 nan 0.000 0.530 103 A N 0.212 123.119 122.820 0.146 0.000 2.076 103 A HA -0.155 4.165 4.320 0.001 0.000 0.220 103 A C 1.499 179.105 177.584 0.038 0.000 1.160 103 A CA 1.514 53.595 52.037 0.074 0.000 0.653 103 A CB -0.268 18.746 19.000 0.024 0.000 0.801 103 A HN 0.190 nan 8.150 nan 0.000 0.455 104 E N -0.758 119.453 120.200 0.017 0.000 2.968 104 E HA 0.147 4.498 4.350 0.001 0.000 0.202 104 E C -1.081 175.541 176.600 0.037 0.000 0.979 104 E CA -0.132 56.278 56.400 0.016 0.000 1.192 104 E CB 0.085 29.770 29.700 -0.024 0.000 1.059 104 E HN 0.429 nan 8.360 nan 0.000 0.470 105 N N 1.531 120.276 118.700 0.076 0.000 2.594 105 N HA 0.247 4.988 4.740 0.001 0.000 0.280 105 N C -2.947 172.668 175.510 0.174 0.000 1.156 105 N CA -1.556 51.557 53.050 0.106 0.000 0.831 105 N CB 1.446 39.977 38.487 0.073 0.000 1.379 105 N HN -0.227 nan 8.380 nan 0.000 0.536 106 P HA 0.251 nan 4.420 nan 0.000 0.269 106 P C -2.574 174.767 177.300 0.068 0.000 1.209 106 P CA -0.675 62.473 63.100 0.080 0.000 0.776 106 P CB 0.123 31.860 31.700 0.061 0.000 0.876 107 P HA 0.161 nan 4.420 nan 0.000 0.276 107 P C -0.317 177.011 177.300 0.047 0.000 1.244 107 P CA -0.170 62.968 63.100 0.064 0.000 0.801 107 P CB 0.565 32.314 31.700 0.081 0.000 1.006 108 S N 0.740 116.466 115.700 0.042 0.000 2.661 108 S HA 0.387 4.857 4.470 0.001 0.000 0.265 108 S C 0.191 174.801 174.600 0.016 0.000 1.225 108 S CA -0.567 57.647 58.200 0.023 0.000 0.986 108 S CB 0.199 63.405 63.200 0.011 0.000 1.008 108 S HN 0.300 nan 8.310 nan 0.000 0.565 109 R N 1.190 121.697 120.500 0.010 0.000 2.388 109 R HA 0.440 4.780 4.340 0.001 0.000 0.314 109 R C -0.586 175.723 176.300 0.016 0.000 0.959 109 R CA -0.386 55.717 56.100 0.005 0.000 0.851 109 R CB 1.535 31.849 30.300 0.023 0.000 1.168 109 R HN 0.768 nan 8.270 nan 0.000 0.472 110 T N -0.456 114.083 114.554 -0.025 0.000 2.932 110 T HA 0.681 5.032 4.350 0.001 0.000 0.289 110 T C -0.445 174.221 174.700 -0.057 0.000 1.039 110 T CA -1.075 60.992 62.100 -0.055 0.000 1.024 110 T CB 2.199 70.990 68.868 -0.128 0.000 1.090 110 T HN 0.371 nan 8.240 nan 0.000 0.496 111 R N 0.622 121.069 120.500 -0.088 0.000 2.531 111 R HA 0.383 4.724 4.340 0.001 0.000 0.293 111 R C -1.886 174.349 176.300 -0.109 0.000 1.124 111 R CA -0.507 55.565 56.100 -0.046 0.000 0.945 111 R CB 0.289 30.588 30.300 -0.002 0.000 1.195 111 R HN 0.909 nan 8.270 nan 0.000 0.433 112 H N 4.127 123.207 119.070 0.018 0.000 2.818 112 H HA 0.299 4.856 4.556 0.001 0.000 0.269 112 H C -0.476 174.897 175.328 0.076 0.000 1.277 112 H CA -0.548 55.530 56.048 0.051 0.000 1.290 112 H CB 0.581 30.331 29.762 -0.020 0.000 1.479 112 H HN 0.270 nan 8.280 nan 0.000 0.507 113 L N 4.251 125.580 121.223 0.176 0.000 2.361 113 L HA 0.227 4.568 4.340 0.001 0.000 0.278 113 L C -0.673 176.310 176.870 0.188 0.000 1.113 113 L CA -0.127 54.789 54.840 0.128 0.000 0.849 113 L CB 0.373 42.476 42.059 0.073 0.000 1.155 113 L HN 0.346 nan 8.230 nan 0.000 0.452 114 V N 4.786 124.810 119.914 0.182 0.000 2.448 114 V HA 0.733 4.853 4.120 0.001 0.000 0.295 114 V C -0.007 176.220 176.094 0.222 0.000 1.025 114 V CA -0.296 62.137 62.300 0.221 0.000 0.859 114 V CB 1.302 33.283 31.823 0.263 0.000 0.988 114 V HN 0.865 nan 8.190 nan 0.000 0.431 115 S N 2.656 118.441 115.700 0.141 0.000 2.880 115 S HA 0.520 4.990 4.470 0.001 0.000 0.308 115 S C -0.200 174.426 174.600 0.045 0.000 1.195 115 S CA -0.437 57.828 58.200 0.109 0.000 0.866 115 S CB 1.183 64.426 63.200 0.071 0.000 1.254 115 S HN 0.909 nan 8.310 nan 0.000 0.571 116 N N -0.113 118.599 118.700 0.021 0.000 2.708 116 N HA -0.135 4.606 4.740 0.001 0.000 0.249 116 N C -0.672 174.811 175.510 -0.045 0.000 1.097 116 N CA 0.822 53.860 53.050 -0.019 0.000 0.710 116 N CB -1.546 36.924 38.487 -0.028 0.000 1.032 116 N HN 0.302 nan 8.380 nan 0.000 0.551 117 V N 1.139 121.038 119.914 -0.025 0.000 2.446 117 V HA 0.149 4.270 4.120 0.001 0.000 0.276 117 V C 0.876 176.945 176.094 -0.042 0.000 1.030 117 V CA 0.229 62.507 62.300 -0.036 0.000 1.033 117 V CB 0.208 32.038 31.823 0.011 0.000 0.993 117 V HN 0.168 nan 8.190 nan 0.000 0.477 118 I N 5.845 126.370 120.570 -0.076 0.000 2.389 118 I HA 0.422 4.592 4.170 0.001 0.000 0.288 118 I C -0.389 175.755 176.117 0.046 0.000 0.999 118 I CA -0.643 60.647 61.300 -0.017 0.000 1.129 118 I CB 1.939 39.941 38.000 0.004 0.000 1.288 118 I HN 0.240 nan 8.210 nan 0.000 0.444 119 V N 6.498 126.479 119.914 0.110 0.000 2.427 119 V HA 0.433 4.554 4.120 0.001 0.000 0.286 119 V C -0.062 176.188 176.094 0.259 0.000 1.034 119 V CA -0.599 61.780 62.300 0.132 0.000 0.893 119 V CB 1.691 33.514 31.823 -0.001 0.000 0.982 119 V HN 0.643 nan 8.190 nan 0.000 0.452 120 K N 3.407 124.011 120.400 0.341 0.000 2.427 120 K HA 0.488 4.808 4.320 0.001 0.000 0.252 120 K C -0.430 176.367 176.600 0.329 0.000 0.931 120 K CA -0.633 55.852 56.287 0.330 0.000 0.793 120 K CB 2.032 34.741 32.500 0.348 0.000 1.211 120 K HN 0.764 nan 8.250 nan 0.000 0.426 121 E N 1.362 121.722 120.200 0.266 0.000 2.390 121 E HA 0.054 4.404 4.350 0.001 0.000 0.261 121 E C 0.016 176.657 176.600 0.070 0.000 1.076 121 E CA 0.063 56.575 56.400 0.188 0.000 0.905 121 E CB 1.071 30.856 29.700 0.141 0.000 0.984 121 E HN 0.678 nan 8.360 nan 0.000 0.427 122 T N -1.952 112.580 114.554 -0.036 0.000 2.870 122 T HA 0.503 4.853 4.350 0.001 0.000 0.277 122 T C 0.875 175.538 174.700 -0.062 0.000 1.000 122 T CA -0.384 61.691 62.100 -0.041 0.000 0.982 122 T CB 1.301 70.135 68.868 -0.056 0.000 1.249 122 T HN 0.382 nan 8.240 nan 0.000 0.589 123 A N 0.093 122.883 122.820 -0.051 0.000 2.209 123 A HA 0.278 4.598 4.320 0.001 0.000 0.212 123 A C 1.007 178.551 177.584 -0.068 0.000 1.158 123 A CA 0.358 52.365 52.037 -0.050 0.000 0.742 123 A CB -0.913 18.064 19.000 -0.038 0.000 0.790 123 A HN 0.790 nan 8.150 nan 0.000 0.472 124 T N 2.566 117.061 114.554 -0.098 0.000 2.779 124 T HA 0.477 4.827 4.350 0.001 0.000 0.280 124 T C -2.863 171.725 174.700 -0.186 0.000 0.987 124 T CA -1.269 60.760 62.100 -0.118 0.000 0.966 124 T CB 1.849 70.651 68.868 -0.110 0.000 0.933 124 T HN 0.108 nan 8.240 nan 0.000 0.442 125 P HA 0.185 nan 4.420 nan 0.000 0.269 125 P C -0.101 177.054 177.300 -0.241 0.000 1.209 125 P CA 0.128 63.120 63.100 -0.180 0.000 0.776 125 P CB 0.416 32.061 31.700 -0.092 0.000 0.876 126 D N -1.606 118.593 120.400 -0.335 0.000 3.059 126 D HA -0.121 4.519 4.640 0.001 0.000 0.213 126 D C -0.304 175.752 176.300 -0.407 0.000 1.144 126 D CA 1.506 55.349 54.000 -0.263 0.000 0.975 126 D CB -1.959 38.803 40.800 -0.063 0.000 1.125 126 D HN 0.376 nan 8.370 nan 0.000 0.412 127 T N 0.050 114.211 114.554 -0.654 0.000 2.823 127 T HA 0.668 5.019 4.350 0.001 0.000 0.279 127 T C -0.168 174.097 174.700 -0.725 0.000 0.998 127 T CA -0.403 61.429 62.100 -0.447 0.000 0.994 127 T CB 1.085 69.828 68.868 -0.207 0.000 0.960 127 T HN -0.081 nan 8.240 nan 0.000 0.448 128 F N 0.966 120.939 119.950 0.038 0.000 2.578 128 F HA 0.422 4.949 4.527 0.001 0.000 0.311 128 F C 0.385 176.223 175.800 0.063 0.000 1.094 128 F CA -1.064 56.962 58.000 0.042 0.000 0.923 128 F CB 1.816 40.819 39.000 0.004 0.000 1.230 128 F HN 0.401 nan 8.300 nan 0.000 0.450 129 E N 2.527 122.906 120.200 0.298 0.000 2.081 129 E HA 0.528 4.878 4.350 0.001 0.000 0.281 129 E C -1.566 175.240 176.600 0.344 0.000 0.986 129 E CA -0.392 56.188 56.400 0.301 0.000 0.796 129 E CB 1.284 31.169 29.700 0.309 0.000 1.085 129 E HN 0.449 nan 8.360 nan 0.000 0.398 130 V N 4.583 124.633 119.914 0.226 0.000 2.448 130 V HA 0.258 4.379 4.120 0.001 0.000 0.295 130 V C -0.089 175.951 176.094 -0.090 0.000 1.025 130 V CA -1.027 61.337 62.300 0.105 0.000 0.859 130 V CB 1.596 33.518 31.823 0.165 0.000 0.988 130 V HN 0.604 nan 8.190 nan 0.000 0.431 131 N N 2.852 121.269 118.700 -0.472 0.000 2.473 131 N HA 0.712 5.452 4.740 0.001 0.000 0.291 131 N C -0.550 174.778 175.510 -0.304 0.000 1.083 131 N CA -0.055 52.638 53.050 -0.596 0.000 0.951 131 N CB 1.588 39.260 38.487 -1.357 0.000 1.164 131 N HN 0.930 nan 8.380 nan 0.000 0.480 132 S N 1.193 116.768 115.700 -0.207 0.000 2.550 132 S HA 0.836 5.306 4.470 0.001 0.000 0.270 132 S C -1.270 173.308 174.600 -0.036 0.000 1.145 132 S CA -1.016 57.093 58.200 -0.151 0.000 0.852 132 S CB 0.986 64.007 63.200 -0.298 0.000 1.119 132 S HN 0.683 nan 8.310 nan 0.000 0.465 133 A N 1.393 124.213 122.820 -0.000 0.000 2.320 133 A HA 0.980 5.301 4.320 0.001 0.000 0.334 133 A C -0.630 177.044 177.584 0.149 0.000 1.147 133 A CA -0.909 51.147 52.037 0.032 0.000 0.820 133 A CB 0.474 19.455 19.000 -0.031 0.000 1.218 133 A HN 1.760 nan 8.150 nan 0.000 0.482 134 F N -1.021 118.937 119.950 0.014 0.000 2.645 134 F HA 0.814 5.341 4.527 0.001 0.000 0.310 134 F C -1.407 174.442 175.800 0.083 0.000 1.102 134 F CA -1.217 56.816 58.000 0.055 0.000 0.952 134 F CB 1.237 40.289 39.000 0.087 0.000 1.326 134 F HN 0.360 nan 8.300 nan 0.000 0.456 135 I N 3.274 123.972 120.570 0.213 0.000 2.447 135 I HA 0.390 4.561 4.170 0.001 0.000 0.287 135 I C -1.352 174.953 176.117 0.313 0.000 1.023 135 I CA -0.779 60.619 61.300 0.164 0.000 1.083 135 I CB 2.103 40.150 38.000 0.079 0.000 1.245 135 I HN 0.690 nan 8.210 nan 0.000 0.434 136 L N 7.364 128.818 121.223 0.384 0.000 2.277 136 L HA 0.396 4.737 4.340 0.001 0.000 0.284 136 L C -1.179 175.816 176.870 0.209 0.000 1.028 136 L CA -0.632 54.339 54.840 0.217 0.000 0.835 136 L CB 0.704 42.861 42.059 0.163 0.000 1.215 136 L HN 0.514 nan 8.230 nan 0.000 0.425 137 Y N 5.787 126.080 120.300 -0.012 0.000 2.404 137 Y HA 0.317 4.868 4.550 0.001 0.000 0.344 137 Y C -0.160 175.718 175.900 -0.037 0.000 0.995 137 Y CA -0.207 57.880 58.100 -0.021 0.000 1.201 137 Y CB 0.353 38.788 38.460 -0.042 0.000 1.151 137 Y HN 0.486 nan 8.280 nan 0.000 0.517 138 R N 6.794 127.146 120.500 -0.247 0.000 2.310 138 R HA 0.239 4.580 4.340 0.001 0.000 0.324 138 R C -1.484 174.651 176.300 -0.276 0.000 0.955 138 R CA -0.334 55.680 56.100 -0.143 0.000 0.830 138 R CB 0.761 31.086 30.300 0.042 0.000 1.154 138 R HN 0.877 nan 8.270 nan 0.000 0.458 139 N N 3.893 122.524 118.700 -0.115 0.000 2.417 139 N HA 0.251 4.992 4.740 0.001 0.000 0.274 139 N C -1.226 174.272 175.510 -0.021 0.000 0.987 139 N CA -0.381 52.629 53.050 -0.068 0.000 0.912 139 N CB 1.596 40.138 38.487 0.092 0.000 1.177 139 N HN 0.505 nan 8.380 nan 0.000 0.490 140 R N 4.677 125.159 120.500 -0.029 0.000 2.561 140 R HA 0.414 4.755 4.340 0.001 0.000 0.297 140 R C 0.669 176.968 176.300 -0.003 0.000 0.969 140 R CA -0.266 55.829 56.100 -0.008 0.000 0.879 140 R CB 0.971 31.266 30.300 -0.009 0.000 1.178 140 R HN 0.725 nan 8.270 nan 0.000 0.445 141 L N 1.117 122.345 121.223 0.008 0.000 5.712 141 L HA -0.488 3.852 4.340 0.001 0.000 0.053 141 L C 1.290 178.163 176.870 0.006 0.000 2.787 141 L CA 1.961 56.806 54.840 0.009 0.000 1.527 141 L CB -0.946 41.117 42.059 0.006 0.000 2.908 141 L HN 0.794 nan 8.230 nan 0.000 0.994 142 E N -0.823 119.377 120.200 0.000 0.000 2.045 142 E HA 0.040 4.390 4.350 0.001 0.000 0.190 142 E C 1.550 178.149 176.600 -0.002 0.000 0.968 142 E CA 0.977 57.377 56.400 -0.000 0.000 0.813 142 E CB 0.189 29.887 29.700 -0.004 0.000 0.780 142 E HN 0.355 nan 8.360 nan 0.000 0.455 143 R N 0.138 120.632 120.500 -0.010 0.000 2.541 143 R HA 0.150 4.491 4.340 0.001 0.000 0.332 143 R C 0.022 176.303 176.300 -0.031 0.000 0.951 143 R CA -0.046 56.045 56.100 -0.015 0.000 1.136 143 R CB 0.711 31.001 30.300 -0.016 0.000 1.449 143 R HN 0.112 nan 8.270 nan 0.000 0.531 144 Q N 1.799 121.577 119.800 -0.037 0.000 2.296 144 Q HA 0.225 4.565 4.340 0.001 0.000 0.263 144 Q C -1.097 174.840 176.000 -0.105 0.000 1.026 144 Q CA 0.184 55.951 55.803 -0.062 0.000 0.912 144 Q CB 0.938 29.648 28.738 -0.047 0.000 1.198 144 Q HN -0.149 nan 8.270 nan 0.000 0.407 145 V N 5.266 125.089 119.914 -0.152 0.000 2.443 145 V HA 0.314 4.435 4.120 0.001 0.000 0.293 145 V C -0.971 174.932 176.094 -0.319 0.000 1.021 145 V CA -0.835 61.296 62.300 -0.281 0.000 0.848 145 V CB 1.884 33.550 31.823 -0.261 0.000 0.998 145 V HN 0.805 nan 8.190 nan 0.000 0.424 146 D N 5.443 125.608 120.400 -0.391 0.000 2.408 146 D HA 0.533 5.173 4.640 0.001 0.000 0.243 146 D C -0.523 175.398 176.300 -0.632 0.000 1.075 146 D CA -0.139 53.565 54.000 -0.493 0.000 0.832 146 D CB 2.845 43.382 40.800 -0.439 0.000 1.162 146 D HN 0.352 nan 8.370 nan 0.000 0.515 147 I N 2.754 122.964 120.570 -0.600 0.000 2.328 147 I HA 0.276 4.447 4.170 0.001 0.000 0.287 147 I C -0.402 175.460 176.117 -0.425 0.000 1.012 147 I CA -0.636 60.428 61.300 -0.392 0.000 1.195 147 I CB 0.493 38.382 38.000 -0.184 0.000 1.350 147 I HN 0.077 nan 8.210 nan 0.000 0.464 148 F N 4.854 124.825 119.950 0.035 0.000 2.422 148 F HA 0.781 5.309 4.527 0.001 0.000 0.333 148 F C 0.515 176.334 175.800 0.031 0.000 1.095 148 F CA -0.577 57.491 58.000 0.113 0.000 1.038 148 F CB 1.598 40.824 39.000 0.376 0.000 1.156 148 F HN 0.415 nan 8.300 nan 0.000 0.483 149 A N 1.358 124.218 122.820 0.067 0.000 2.515 149 A HA 0.946 5.266 4.320 0.001 0.000 0.298 149 A C -0.400 176.919 177.584 -0.443 0.000 1.059 149 A CA -0.055 51.823 52.037 -0.265 0.000 0.698 149 A CB 1.645 20.546 19.000 -0.165 0.000 1.289 149 A HN 1.204 nan 8.150 nan 0.000 0.404 150 G N 0.261 108.528 108.800 -0.888 0.000 2.335 150 G HA2 0.552 4.512 3.960 0.001 0.000 0.291 150 G HA3 0.552 4.512 3.960 0.001 0.000 0.291 150 G C -1.440 173.141 174.900 -0.532 0.000 1.261 150 G CA 0.010 44.763 45.100 -0.579 0.000 0.871 150 G HN 1.273 nan 8.290 nan 0.000 0.491 151 E N -0.741 119.414 120.200 -0.076 0.000 2.312 151 E HA 0.778 5.129 4.350 0.001 0.000 0.267 151 E C -0.919 175.809 176.600 0.214 0.000 0.894 151 E CA -1.095 55.361 56.400 0.094 0.000 0.773 151 E CB 2.500 32.198 29.700 -0.004 0.000 1.241 151 E HN 0.456 nan 8.360 nan 0.000 0.432 152 R N 1.306 121.897 120.500 0.151 0.000 2.494 152 R HA 0.450 4.790 4.340 0.001 0.000 0.305 152 R C -0.559 175.742 176.300 0.002 0.000 0.959 152 R CA -0.907 55.226 56.100 0.055 0.000 0.864 152 R CB 1.926 32.221 30.300 -0.009 0.000 1.159 152 R HN 0.449 nan 8.270 nan 0.000 0.446 153 R N 2.200 122.723 120.500 0.038 0.000 2.310 153 R HA 0.268 4.609 4.340 0.001 0.000 0.316 153 R C -1.093 175.293 176.300 0.145 0.000 1.004 153 R CA -0.728 55.426 56.100 0.091 0.000 0.900 153 R CB 1.129 31.526 30.300 0.162 0.000 1.152 153 R HN 0.452 nan 8.270 nan 0.000 0.513 154 D N 1.403 121.900 120.400 0.161 0.000 2.228 154 D HA 0.316 4.956 4.640 0.001 0.000 0.247 154 D C -0.518 175.893 176.300 0.184 0.000 0.995 154 D CA -0.575 53.540 54.000 0.193 0.000 0.903 154 D CB 2.570 43.532 40.800 0.269 0.000 1.205 154 D HN 0.033 nan 8.370 nan 0.000 0.459 155 V N 2.755 122.764 119.914 0.158 0.000 2.334 155 V HA 0.352 4.473 4.120 0.001 0.000 0.281 155 V C -0.148 176.001 176.094 0.091 0.000 1.016 155 V CA -0.619 61.758 62.300 0.128 0.000 0.832 155 V CB 0.872 32.761 31.823 0.110 0.000 0.999 155 V HN 0.296 nan 8.190 nan 0.000 0.439 156 L N 5.566 126.834 121.223 0.076 0.000 2.317 156 L HA 0.675 5.016 4.340 0.001 0.000 0.281 156 L C 0.069 177.007 176.870 0.113 0.000 1.024 156 L CA -0.710 54.138 54.840 0.013 0.000 0.810 156 L CB 1.960 43.888 42.059 -0.218 0.000 1.240 156 L HN 0.505 nan 8.230 nan 0.000 0.427 157 R N 1.892 122.446 120.500 0.090 0.000 2.514 157 R HA 0.462 4.802 4.340 0.001 0.000 0.301 157 R C -0.600 175.774 176.300 0.123 0.000 0.962 157 R CA -0.944 55.209 56.100 0.088 0.000 0.882 157 R CB 1.859 32.158 30.300 -0.001 0.000 1.143 157 R HN 0.490 nan 8.270 nan 0.000 0.452 158 R N 1.301 121.839 120.500 0.064 0.000 2.522 158 R HA 0.208 4.549 4.340 0.001 0.000 0.284 158 R C -0.402 175.782 176.300 -0.193 0.000 1.032 158 R CA 0.337 56.288 56.100 -0.248 0.000 1.049 158 R CB 0.739 30.907 30.300 -0.220 0.000 0.956 158 R HN 0.609 nan 8.270 nan 0.000 0.422 159 A N 1.724 124.395 122.820 -0.248 0.000 2.532 159 A HA 0.247 4.568 4.320 0.001 0.000 0.290 159 A C -0.928 176.571 177.584 -0.141 0.000 1.143 159 A CA -0.698 51.252 52.037 -0.146 0.000 0.728 159 A CB 1.662 20.606 19.000 -0.093 0.000 1.317 159 A HN 0.578 nan 8.150 nan 0.000 0.414 160 D N 0.817 121.162 120.400 -0.092 0.000 3.139 160 D HA 0.274 4.915 4.640 0.001 0.000 0.268 160 D C -0.350 175.921 176.300 -0.049 0.000 1.322 160 D CA 0.037 53.993 54.000 -0.074 0.000 0.940 160 D CB -0.472 40.292 40.800 -0.060 0.000 1.050 160 D HN 0.571 nan 8.370 nan 0.000 0.503 161 N N -1.546 117.128 118.700 -0.043 0.000 2.966 161 N HA 0.230 4.970 4.740 0.001 0.000 0.314 161 N C 0.871 176.384 175.510 0.005 0.000 1.397 161 N CA -0.694 52.349 53.050 -0.011 0.000 0.776 161 N CB 0.341 38.831 38.487 0.005 0.000 1.576 161 N HN -0.244 nan 8.380 nan 0.000 0.592 162 N N -0.732 117.983 118.700 0.025 0.000 2.104 162 N HA -0.108 4.633 4.740 0.001 0.000 0.190 162 N C 0.977 176.524 175.510 0.062 0.000 1.024 162 N CA 1.321 54.390 53.050 0.033 0.000 0.853 162 N CB -0.204 38.301 38.487 0.032 0.000 1.008 162 N HN 0.339 nan 8.380 nan 0.000 0.424 163 L N -0.382 120.910 121.223 0.116 0.000 2.418 163 L HA 0.129 4.469 4.340 0.001 0.000 0.218 163 L C 1.782 178.829 176.870 0.294 0.000 1.125 163 L CA 0.942 55.915 54.840 0.221 0.000 0.835 163 L CB -0.313 41.916 42.059 0.283 0.000 0.953 163 L HN 0.352 nan 8.230 nan 0.000 0.454 164 G N -2.106 106.761 108.800 0.111 0.000 2.213 164 G HA2 -0.263 3.698 3.960 0.001 0.000 0.236 164 G HA3 -0.263 3.698 3.960 0.001 0.000 0.236 164 G C 0.260 174.848 174.900 -0.520 0.000 0.991 164 G CA -0.121 44.883 45.100 -0.161 0.000 0.629 164 G HN 0.177 nan 8.290 nan 0.000 0.517 165 F N 0.542 120.411 119.950 -0.136 0.000 2.664 165 F HA 0.757 5.284 4.527 0.001 0.000 0.317 165 F C 0.397 176.042 175.800 -0.257 0.000 1.108 165 F CA -0.232 57.522 58.000 -0.410 0.000 0.957 165 F CB 2.117 40.437 39.000 -1.133 0.000 1.365 165 F HN 0.424 nan 8.300 nan 0.000 0.475 166 S N 0.270 115.941 115.700 -0.048 0.000 2.599 166 S HA 0.807 5.277 4.470 0.001 0.000 0.287 166 S C -1.225 173.358 174.600 -0.028 0.000 1.105 166 S CA -0.796 57.395 58.200 -0.014 0.000 0.899 166 S CB 1.594 64.771 63.200 -0.037 0.000 1.100 166 S HN 0.487 nan 8.310 nan 0.000 0.482 167 I N 2.376 122.947 120.570 0.002 0.000 2.307 167 I HA 0.466 4.636 4.170 0.001 0.000 0.289 167 I C 1.100 177.235 176.117 0.030 0.000 1.021 167 I CA -0.737 60.585 61.300 0.038 0.000 1.224 167 I CB 1.225 39.273 38.000 0.081 0.000 1.376 167 I HN 0.920 nan 8.210 nan 0.000 0.470 168 A N 6.323 129.173 122.820 0.051 0.000 1.911 168 A HA 0.200 4.520 4.320 0.001 0.000 0.212 168 A C 0.890 178.539 177.584 0.109 0.000 1.189 168 A CA 0.959 53.031 52.037 0.058 0.000 0.639 168 A CB 0.237 19.263 19.000 0.043 0.000 0.839 168 A HN 0.661 nan 8.150 nan 0.000 0.449 169 K N -1.359 119.123 120.400 0.136 0.000 2.502 169 K HA 0.568 4.889 4.320 0.001 0.000 0.257 169 K C -1.156 175.554 176.600 0.183 0.000 0.938 169 K CA -0.634 55.762 56.287 0.182 0.000 0.819 169 K CB 2.582 35.191 32.500 0.183 0.000 1.333 169 K HN 0.239 nan 8.250 nan 0.000 0.434 170 R N 1.545 122.149 120.500 0.173 0.000 2.510 170 R HA 0.297 4.638 4.340 0.001 0.000 0.294 170 R C -1.544 174.759 176.300 0.006 0.000 1.056 170 R CA -0.274 55.885 56.100 0.099 0.000 0.918 170 R CB 1.737 32.101 30.300 0.106 0.000 1.187 170 R HN 0.569 nan 8.270 nan 0.000 0.437 171 T N 5.720 120.310 114.554 0.060 0.000 2.794 171 T HA 0.485 4.835 4.350 0.001 0.000 0.280 171 T C -0.144 174.512 174.700 -0.074 0.000 0.987 171 T CA -0.392 61.738 62.100 0.051 0.000 0.993 171 T CB 0.925 69.927 68.868 0.223 0.000 0.939 171 T HN 0.419 nan 8.240 nan 0.000 0.449 172 I N 3.750 124.213 120.570 -0.178 0.000 2.382 172 I HA 0.328 4.498 4.170 0.001 0.000 0.285 172 I C -0.348 175.663 176.117 -0.178 0.000 1.007 172 I CA -0.597 60.609 61.300 -0.157 0.000 1.142 172 I CB 1.262 39.108 38.000 -0.257 0.000 1.289 172 I HN 0.377 nan 8.210 nan 0.000 0.453 173 L N 7.119 128.264 121.223 -0.130 0.000 2.352 173 L HA 0.368 4.708 4.340 0.001 0.000 0.272 173 L C -0.280 176.574 176.870 -0.027 0.000 1.109 173 L CA -0.516 54.257 54.840 -0.112 0.000 0.952 173 L CB 0.414 42.353 42.059 -0.201 0.000 1.314 173 L HN 0.468 nan 8.230 nan 0.000 0.427 174 L N 2.776 123.974 121.223 -0.043 0.000 2.380 174 L HA 0.170 4.510 4.340 0.001 0.000 0.273 174 L C 0.273 177.121 176.870 -0.037 0.000 1.138 174 L CA 0.266 55.074 54.840 -0.053 0.000 0.832 174 L CB 0.592 42.581 42.059 -0.117 0.000 1.124 174 L HN 0.374 nan 8.230 nan 0.000 0.454 175 D N 6.226 126.596 120.400 -0.050 0.000 2.508 175 D HA 0.477 5.118 4.640 0.001 0.000 0.224 175 D C -0.432 175.847 176.300 -0.036 0.000 1.171 175 D CA 0.359 54.330 54.000 -0.048 0.000 1.006 175 D CB 0.418 41.178 40.800 -0.065 0.000 1.073 175 D HN 0.616 nan 8.370 nan 0.000 0.513 176 A N 0.557 123.354 122.820 -0.039 0.000 2.582 176 A HA 0.466 4.787 4.320 0.001 0.000 0.297 176 A C 0.587 178.153 177.584 -0.030 0.000 1.059 176 A CA -0.497 51.522 52.037 -0.031 0.000 0.705 176 A CB 1.049 20.039 19.000 -0.016 0.000 1.279 176 A HN 0.228 nan 8.150 nan 0.000 0.404 177 S N 0.396 116.082 115.700 -0.025 0.000 2.612 177 S HA 0.246 4.716 4.470 0.001 0.000 0.193 177 S C 0.749 175.364 174.600 0.025 0.000 0.898 177 S CA 1.098 59.291 58.200 -0.011 0.000 0.872 177 S CB -0.498 62.684 63.200 -0.030 0.000 0.843 177 S HN 0.920 nan 8.310 nan 0.000 0.611 178 T N 3.972 118.530 114.554 0.008 0.000 2.851 178 T HA 0.507 4.857 4.350 0.001 0.000 0.298 178 T C -0.635 174.067 174.700 0.003 0.000 0.977 178 T CA -0.399 61.710 62.100 0.015 0.000 1.126 178 T CB 0.585 69.454 68.868 0.001 0.000 0.916 178 T HN 0.106 nan 8.240 nan 0.000 0.529 179 L N 4.407 125.637 121.223 0.011 0.000 2.361 179 L HA 0.153 4.493 4.340 0.001 0.000 0.278 179 L C 1.301 178.163 176.870 -0.013 0.000 1.113 179 L CA -0.008 54.830 54.840 -0.004 0.000 0.849 179 L CB 0.341 42.395 42.059 -0.008 0.000 1.155 179 L HN 0.597 nan 8.230 nan 0.000 0.452 180 L N 1.053 122.248 121.223 -0.047 0.000 2.291 180 L HA 0.020 4.360 4.340 0.001 0.000 0.214 180 L C 1.272 178.098 176.870 -0.074 0.000 1.120 180 L CA 0.714 55.508 54.840 -0.076 0.000 0.799 180 L CB -0.486 41.498 42.059 -0.124 0.000 0.925 180 L HN 0.672 nan 8.230 nan 0.000 0.446 181 S N 0.857 116.526 115.700 -0.052 0.000 2.592 181 S HA 0.043 4.513 4.470 0.001 0.000 0.271 181 S C 1.511 176.129 174.600 0.031 0.000 1.326 181 S CA -0.511 57.689 58.200 0.000 0.000 1.024 181 S CB 0.760 64.055 63.200 0.159 0.000 0.921 181 S HN 0.437 nan 8.310 nan 0.000 0.527 182 N N 2.457 121.172 118.700 0.024 0.000 2.331 182 N HA -0.073 4.667 4.740 0.001 0.000 0.180 182 N C 0.064 175.593 175.510 0.032 0.000 1.019 182 N CA 0.744 53.806 53.050 0.020 0.000 0.881 182 N CB -0.631 37.862 38.487 0.009 0.000 0.972 182 N HN 0.726 nan 8.380 nan 0.000 0.435 183 N N -0.837 117.896 118.700 0.055 0.000 2.934 183 N HA 0.311 5.051 4.740 0.001 0.000 0.253 183 N C -1.473 174.084 175.510 0.079 0.000 1.466 183 N CA -0.859 52.218 53.050 0.044 0.000 0.858 183 N CB 0.806 39.306 38.487 0.022 0.000 1.459 183 N HN -0.026 nan 8.380 nan 0.000 0.532 184 L N 0.957 122.199 121.223 0.032 0.000 2.935 184 L HA 0.348 4.688 4.340 0.001 0.000 0.243 184 L C 0.626 177.510 176.870 0.024 0.000 1.313 184 L CA -0.393 54.483 54.840 0.061 0.000 0.969 184 L CB 0.430 42.544 42.059 0.092 0.000 1.320 184 L HN 0.785 nan 8.230 nan 0.000 0.511 185 S N -0.470 115.202 115.700 -0.047 0.000 2.720 185 S HA 0.108 4.579 4.470 0.001 0.000 0.222 185 S C 0.642 175.081 174.600 -0.269 0.000 0.958 185 S CA -0.309 57.810 58.200 -0.135 0.000 0.943 185 S CB -0.191 62.962 63.200 -0.077 0.000 0.779 185 S HN 0.489 nan 8.310 nan 0.000 0.526 186 M N -0.360 119.052 119.600 -0.314 0.000 2.724 186 M HA 0.688 5.168 4.480 0.001 0.000 0.310 186 M C -1.599 174.317 176.300 -0.640 0.000 1.217 186 M CA -1.163 53.877 55.300 -0.433 0.000 0.894 186 M CB 0.147 32.498 32.600 -0.415 0.000 1.719 186 M HN -0.018 nan 8.290 nan 0.000 0.479 187 F N 0.886 120.643 119.950 -0.322 0.000 2.450 187 F HA 0.673 5.200 4.527 0.001 0.000 0.332 187 F C -0.558 175.036 175.800 -0.344 0.000 1.093 187 F CA -0.312 57.483 58.000 -0.341 0.000 1.003 187 F CB 1.380 39.995 39.000 -0.642 0.000 1.151 187 F HN 0.432 nan 8.300 nan 0.000 0.474 188 F N 0.000 119.998 119.950 0.080 0.000 2.286 188 F HA 0.000 4.527 4.527 0.001 0.000 0.279 188 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 188 F CB 0.000 38.870 39.000 -0.217 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574