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 5tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 K N 3.129 123.539 120.400 0.016 0.000 2.448 3 K HA 0.337 4.657 4.320 0.000 0.000 0.278 3 K C -2.016 174.618 176.600 0.057 0.000 1.009 3 K CA -1.066 55.238 56.287 0.028 0.000 0.995 3 K CB 0.295 32.813 32.500 0.030 0.000 0.917 3 K HN 0.372 nan 8.250 nan 0.000 0.481 4 P HA -0.056 nan 4.420 nan 0.000 0.272 4 P C -1.064 176.296 177.300 0.101 0.000 1.240 4 P CA -0.394 62.750 63.100 0.074 0.000 0.791 4 P CB 0.523 32.265 31.700 0.071 0.000 0.978 5 Q N 2.154 122.010 119.800 0.093 0.000 2.264 5 Q HA 0.023 4.364 4.340 0.000 0.000 0.296 5 Q C -1.881 174.182 176.000 0.104 0.000 1.103 5 Q CA -1.113 54.745 55.803 0.093 0.000 0.967 5 Q CB 0.008 28.791 28.738 0.074 0.000 1.090 5 Q HN 0.266 nan 8.270 nan 0.000 0.379 6 P HA 0.205 nan 4.420 nan 0.000 0.274 6 P C -0.495 176.825 177.300 0.033 0.000 1.260 6 P CA 0.040 63.203 63.100 0.105 0.000 0.793 6 P CB 0.744 32.492 31.700 0.080 0.000 1.048 7 I N -0.934 119.653 120.570 0.028 0.000 2.619 7 I HA 0.520 4.690 4.170 0.000 0.000 0.292 7 I C -0.653 175.459 176.117 -0.008 0.000 1.100 7 I CA -1.133 60.157 61.300 -0.016 0.000 1.043 7 I CB 2.294 40.329 38.000 0.058 0.000 1.239 7 I HN 0.284 nan 8.210 nan 0.000 0.420 8 A N 4.603 127.372 122.820 -0.085 0.000 2.409 8 A HA 0.832 5.153 4.320 0.000 0.000 0.300 8 A C -0.476 177.133 177.584 0.042 0.000 1.273 8 A CA -0.477 51.552 52.037 -0.013 0.000 0.774 8 A CB 0.994 19.846 19.000 -0.247 0.000 1.144 8 A HN 0.778 nan 8.150 nan 0.000 0.472 9 A N 2.124 125.034 122.820 0.151 0.000 2.271 9 A HA 0.738 5.058 4.320 0.000 0.000 0.317 9 A C 0.313 177.923 177.584 0.043 0.000 1.245 9 A CA 0.072 52.145 52.037 0.060 0.000 0.857 9 A CB 0.591 19.606 19.000 0.025 0.000 1.175 9 A HN 1.932 nan 8.150 nan 0.000 0.512 10 A N 3.196 125.890 122.820 -0.209 0.000 2.252 10 A HA 0.545 4.865 4.320 0.000 0.000 0.309 10 A C -0.037 177.334 177.584 -0.355 0.000 1.285 10 A CA -0.555 51.184 52.037 -0.497 0.000 0.900 10 A CB -0.132 18.266 19.000 -1.003 0.000 1.157 10 A HN 0.764 nan 8.150 nan 0.000 0.536 11 N N 2.945 121.552 118.700 -0.154 0.000 2.501 11 N HA 0.185 4.925 4.740 0.000 0.000 0.245 11 N C 0.151 175.695 175.510 0.055 0.000 0.974 11 N CA -0.711 52.286 53.050 -0.089 0.000 0.941 11 N CB 0.270 38.724 38.487 -0.056 0.000 1.122 11 N HN 0.653 nan 8.380 nan 0.000 0.507 12 W N 3.577 124.819 121.300 -0.096 0.000 2.699 12 W HA 0.106 4.766 4.660 0.000 0.000 0.249 12 W C 0.979 177.453 176.519 -0.076 0.000 1.280 12 W CA -0.135 57.162 57.345 -0.080 0.000 1.345 12 W CB -0.601 28.825 29.460 -0.057 0.000 1.128 12 W HN 0.568 nan 8.180 nan 0.000 0.642 13 K N -1.228 119.226 120.400 0.090 0.000 1.898 13 K HA -0.353 3.967 4.320 0.000 0.000 0.256 13 K C 0.279 176.892 176.600 0.022 0.000 1.652 13 K CA 1.310 57.589 56.287 -0.012 0.000 0.589 13 K CB -1.686 30.790 32.500 -0.042 0.000 0.785 13 K HN 0.034 nan 8.250 nan 0.000 0.824 14 C N 3.369 122.675 119.300 0.010 0.000 2.560 14 C HA 0.331 4.791 4.460 0.000 0.000 0.506 14 C C -0.631 174.376 174.990 0.029 0.000 1.116 14 C CA -0.307 58.719 59.018 0.015 0.000 1.425 14 C CB -2.206 25.540 27.740 0.010 0.000 1.543 14 C HN 0.378 nan 8.230 nan 0.000 0.586 15 N N 0.883 119.613 118.700 0.049 0.000 2.732 15 N HA 0.729 5.469 4.740 0.000 0.000 0.259 15 N C -0.389 175.108 175.510 -0.021 0.000 1.402 15 N CA 0.670 53.723 53.050 0.004 0.000 0.829 15 N CB 2.027 40.491 38.487 -0.038 0.000 1.495 15 N HN 0.790 nan 8.380 nan 0.000 0.511 16 G N -0.041 108.694 108.800 -0.108 0.000 2.570 16 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 16 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 16 G C -1.023 173.790 174.900 -0.145 0.000 1.257 16 G CA -0.215 44.741 45.100 -0.241 0.000 0.846 16 G HN 0.973 nan 8.290 nan 0.000 0.627 17 S N -0.917 114.623 115.700 -0.267 0.000 2.661 17 S HA 0.673 5.143 4.470 0.000 0.000 0.285 17 S C 0.933 175.372 174.600 -0.269 0.000 1.138 17 S CA 0.144 58.249 58.200 -0.158 0.000 0.855 17 S CB 2.010 65.149 63.200 -0.102 0.000 1.136 17 S HN 0.898 nan 8.310 nan 0.000 0.484 18 Q N 0.107 119.827 119.800 -0.134 0.000 2.096 18 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 18 Q C 1.972 177.878 176.000 -0.156 0.000 0.982 18 Q CA 1.629 57.351 55.803 -0.136 0.000 0.850 18 Q CB -0.244 28.477 28.738 -0.027 0.000 0.901 18 Q HN 0.705 nan 8.270 nan 0.000 0.422 19 Q N 0.615 120.338 119.800 -0.128 0.000 2.046 19 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 19 Q C 2.282 178.183 176.000 -0.166 0.000 0.975 19 Q CA 1.992 57.723 55.803 -0.120 0.000 0.836 19 Q CB -0.122 28.561 28.738 -0.092 0.000 0.896 19 Q HN 0.433 nan 8.270 nan 0.000 0.428 20 S N 0.331 115.909 115.700 -0.202 0.000 2.368 20 S HA -0.133 4.337 4.470 0.000 0.000 0.225 20 S C 2.213 176.606 174.600 -0.345 0.000 1.030 20 S CA 1.299 59.349 58.200 -0.249 0.000 0.999 20 S CB -0.727 62.315 63.200 -0.265 0.000 0.844 20 S HN 0.416 nan 8.310 nan 0.000 0.459 21 L N 1.486 122.452 121.223 -0.428 0.000 2.056 21 L HA -0.053 4.287 4.340 0.000 0.000 0.207 21 L C 2.980 179.657 176.870 -0.321 0.000 1.078 21 L CA 1.383 55.900 54.840 -0.537 0.000 0.749 21 L CB -0.983 40.674 42.059 -0.669 0.000 0.901 21 L HN 0.345 nan 8.230 nan 0.000 0.433 22 S N -0.332 115.236 115.700 -0.220 0.000 2.370 22 S HA -0.214 4.256 4.470 0.000 0.000 0.226 22 S C 1.805 176.313 174.600 -0.153 0.000 1.033 22 S CA 1.298 59.414 58.200 -0.139 0.000 1.011 22 S CB -0.237 62.904 63.200 -0.097 0.000 0.852 22 S HN 0.413 nan 8.310 nan 0.000 0.457 23 E N 1.025 121.120 120.200 -0.174 0.000 2.021 23 E HA -0.160 4.190 4.350 0.000 0.000 0.200 23 E C 2.103 178.575 176.600 -0.213 0.000 1.015 23 E CA 1.186 57.488 56.400 -0.164 0.000 0.824 23 E CB -0.323 29.279 29.700 -0.164 0.000 0.762 23 E HN 0.334 nan 8.360 nan 0.000 0.454 24 L N 0.706 121.748 121.223 -0.303 0.000 2.021 24 L HA -0.269 4.071 4.340 0.000 0.000 0.215 24 L C 2.411 178.852 176.870 -0.714 0.000 1.074 24 L CA 1.224 55.779 54.840 -0.475 0.000 0.760 24 L CB -0.214 41.551 42.059 -0.490 0.000 0.889 24 L HN 0.257 nan 8.230 nan 0.000 0.433 25 I N -0.599 119.708 120.570 -0.438 0.000 2.286 25 I HA -0.310 3.860 4.170 0.000 0.000 0.248 25 I C 2.029 178.021 176.117 -0.208 0.000 1.115 25 I CA 1.107 62.225 61.300 -0.304 0.000 1.392 25 I CB -0.372 37.580 38.000 -0.081 0.000 1.065 25 I HN 0.287 nan 8.210 nan 0.000 0.418 26 D N 0.737 121.040 120.400 -0.163 0.000 2.092 26 D HA -0.214 4.426 4.640 0.000 0.000 0.193 26 D C 2.034 178.301 176.300 -0.055 0.000 0.994 26 D CA 1.265 55.212 54.000 -0.088 0.000 0.828 26 D CB -0.479 40.277 40.800 -0.073 0.000 0.963 26 D HN 0.204 nan 8.370 nan 0.000 0.450 27 L N 0.123 121.293 121.223 -0.088 0.000 2.013 27 L HA -0.208 4.132 4.340 0.000 0.000 0.212 27 L C 2.062 179.035 176.870 0.171 0.000 1.073 27 L CA 1.683 56.532 54.840 0.015 0.000 0.753 27 L CB -0.583 41.479 42.059 0.006 0.000 0.890 27 L HN -0.105 nan 8.230 nan 0.000 0.432 28 F N 0.092 120.028 119.950 -0.023 0.000 2.186 28 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 28 F C 2.422 178.165 175.800 -0.096 0.000 1.090 28 F CA 0.872 58.801 58.000 -0.119 0.000 1.307 28 F CB -1.524 37.194 39.000 -0.469 0.000 1.019 28 F HN 0.257 nan 8.300 nan 0.000 0.489 29 N N -0.297 118.467 118.700 0.107 0.000 2.309 29 N HA -0.116 4.624 4.740 0.000 0.000 0.182 29 N C 1.947 177.535 175.510 0.129 0.000 1.018 29 N CA 0.917 54.029 53.050 0.104 0.000 0.876 29 N CB -0.375 38.122 38.487 0.016 0.000 0.972 29 N HN 0.062 nan 8.380 nan 0.000 0.434 30 S N -0.544 115.229 115.700 0.123 0.000 2.453 30 S HA 0.034 4.504 4.470 0.000 0.000 0.231 30 S C 0.549 175.234 174.600 0.141 0.000 1.005 30 S CA 0.528 58.787 58.200 0.099 0.000 0.949 30 S CB 0.089 63.340 63.200 0.086 0.000 0.774 30 S HN 0.290 nan 8.310 nan 0.000 0.510 31 T N 2.707 117.401 114.554 0.234 0.000 2.869 31 T HA 0.300 4.650 4.350 0.000 0.000 0.295 31 T C 0.047 174.935 174.700 0.313 0.000 0.987 31 T CA -0.389 61.855 62.100 0.240 0.000 1.109 31 T CB 1.241 70.246 68.868 0.229 0.000 0.932 31 T HN 0.260 nan 8.240 nan 0.000 0.518 32 S N 2.877 118.697 115.700 0.200 0.000 2.422 32 S HA 0.538 5.008 4.470 0.000 0.000 0.298 32 S C -0.425 174.272 174.600 0.162 0.000 1.118 32 S CA -0.835 57.469 58.200 0.174 0.000 1.083 32 S CB -0.206 63.051 63.200 0.095 0.000 0.971 32 S HN 0.520 nan 8.310 nan 0.000 0.478 33 I N 4.074 124.760 120.570 0.193 0.000 2.371 33 I HA 0.276 4.446 4.170 0.000 0.000 0.282 33 I C 0.042 176.195 176.117 0.060 0.000 1.031 33 I CA -0.359 60.987 61.300 0.077 0.000 1.180 33 I CB 0.948 38.907 38.000 -0.068 0.000 1.336 33 I HN 0.659 nan 8.210 nan 0.000 0.467 34 N N 7.141 125.908 118.700 0.113 0.000 2.575 34 N HA 0.122 4.862 4.740 0.000 0.000 0.275 34 N C -0.478 175.142 175.510 0.185 0.000 1.202 34 N CA -0.083 53.038 53.050 0.118 0.000 0.945 34 N CB -0.166 38.379 38.487 0.096 0.000 1.247 34 N HN 0.641 nan 8.380 nan 0.000 0.510 35 H N -2.392 116.674 119.070 -0.007 0.000 3.060 35 H HA 0.153 4.709 4.556 0.001 0.000 0.330 35 H C -1.825 173.486 175.328 -0.028 0.000 1.305 35 H CA -0.679 55.357 56.048 -0.019 0.000 1.209 35 H CB 0.678 30.419 29.762 -0.035 0.000 1.913 35 H HN -0.176 nan 8.280 nan 0.000 0.534 36 D N 1.724 122.139 120.400 0.025 0.000 2.383 36 D HA 0.333 4.973 4.640 0.000 0.000 0.245 36 D C -0.751 175.491 176.300 -0.097 0.000 1.263 36 D CA 0.187 54.161 54.000 -0.043 0.000 0.936 36 D CB -0.026 40.792 40.800 0.031 0.000 1.053 36 D HN 0.479 nan 8.370 nan 0.000 0.507 37 V N 3.586 123.341 119.914 -0.264 0.000 2.808 37 V HA 0.428 4.549 4.120 0.000 0.000 0.308 37 V C -1.434 174.491 176.094 -0.282 0.000 1.099 37 V CA -0.827 61.306 62.300 -0.278 0.000 0.920 37 V CB 2.129 33.662 31.823 -0.483 0.000 1.014 37 V HN 0.418 nan 8.190 nan 0.000 0.425 38 Q N 5.220 124.887 119.800 -0.221 0.000 2.303 38 Q HA 0.553 4.893 4.340 0.000 0.000 0.257 38 Q C -1.003 174.741 176.000 -0.428 0.000 0.941 38 Q CA -0.102 55.534 55.803 -0.278 0.000 0.931 38 Q CB 0.965 29.604 28.738 -0.166 0.000 1.215 38 Q HN 0.906 nan 8.270 nan 0.000 0.437 39 C N 3.704 122.628 119.300 -0.626 0.000 2.355 39 C HA 0.832 5.292 4.460 0.000 0.000 0.332 39 C C -0.426 174.167 174.990 -0.662 0.000 1.255 39 C CA -0.998 57.534 59.018 -0.810 0.000 1.792 39 C CB 0.521 27.294 27.740 -1.612 0.000 2.300 39 C HN 0.657 nan 8.230 nan 0.000 0.515 40 V N 3.222 122.858 119.914 -0.464 0.000 2.604 40 V HA 0.559 4.679 4.120 0.000 0.000 0.305 40 V C -0.397 175.533 176.094 -0.273 0.000 1.043 40 V CA -0.467 61.589 62.300 -0.406 0.000 0.888 40 V CB 1.741 33.272 31.823 -0.486 0.000 0.995 40 V HN 0.692 nan 8.190 nan 0.000 0.429 41 V N 3.612 123.378 119.914 -0.247 0.000 2.378 41 V HA 0.697 4.817 4.120 0.000 0.000 0.288 41 V C 0.380 176.224 176.094 -0.416 0.000 1.016 41 V CA -0.433 61.608 62.300 -0.432 0.000 0.840 41 V CB 1.610 33.166 31.823 -0.445 0.000 0.994 41 V HN 1.003 nan 8.190 nan 0.000 0.431 42 A N 4.320 126.862 122.820 -0.464 0.000 2.412 42 A HA 0.716 5.036 4.320 0.000 0.000 0.334 42 A C 0.461 177.915 177.584 -0.217 0.000 1.419 42 A CA -0.286 51.600 52.037 -0.252 0.000 0.930 42 A CB 0.364 19.273 19.000 -0.152 0.000 1.149 42 A HN 0.912 nan 8.150 nan 0.000 0.515 43 S N 1.713 117.352 115.700 -0.102 0.000 2.730 43 S HA 0.692 5.163 4.470 0.000 0.000 0.284 43 S C 0.631 175.274 174.600 0.071 0.000 1.153 43 S CA 0.147 58.454 58.200 0.178 0.000 0.995 43 S CB 0.631 64.050 63.200 0.365 0.000 1.058 43 S HN 1.319 nan 8.310 nan 0.000 0.552 44 T N -0.810 113.834 114.554 0.150 0.000 2.795 44 T HA 0.168 4.518 4.350 0.000 0.000 0.314 44 T C 0.770 175.409 174.700 -0.102 0.000 1.069 44 T CA -0.177 61.874 62.100 -0.082 0.000 1.071 44 T CB -0.381 68.435 68.868 -0.086 0.000 0.988 44 T HN 0.443 nan 8.240 nan 0.000 0.543 45 F N 0.881 120.799 119.950 -0.053 0.000 2.095 45 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 45 F C 2.786 178.512 175.800 -0.123 0.000 1.104 45 F CA 0.977 58.924 58.000 -0.088 0.000 1.232 45 F CB -1.408 37.523 39.000 -0.116 0.000 0.987 45 F HN 0.362 nan 8.300 nan 0.000 0.475 46 V N -0.325 119.589 119.914 -0.001 0.000 2.324 46 V HA -0.338 3.782 4.120 0.000 0.000 0.250 46 V C 1.860 177.921 176.094 -0.055 0.000 1.060 46 V CA 2.380 64.609 62.300 -0.119 0.000 1.042 46 V CB -0.987 30.670 31.823 -0.277 0.000 0.650 46 V HN 0.485 nan 8.190 nan 0.000 0.450 47 H N -1.178 117.955 119.070 0.106 0.000 2.547 47 H HA 0.160 4.716 4.556 -0.000 0.000 0.266 47 H C 2.031 177.463 175.328 0.174 0.000 0.988 47 H CA 0.017 56.146 56.048 0.135 0.000 1.147 47 H CB -0.028 29.829 29.762 0.159 0.000 1.365 47 H HN 0.323 nan 8.280 nan 0.000 0.589 48 L N 0.335 121.709 121.223 0.252 0.000 2.083 48 L HA -0.194 4.146 4.340 0.000 0.000 0.209 48 L C 2.725 179.838 176.870 0.405 0.000 1.083 48 L CA 0.972 55.993 54.840 0.301 0.000 0.752 48 L CB -0.378 41.844 42.059 0.273 0.000 0.899 48 L HN 0.398 nan 8.230 nan 0.000 0.433 49 A N -0.308 122.771 122.820 0.432 0.000 1.858 49 A HA -0.259 4.061 4.320 0.000 0.000 0.216 49 A C 2.358 180.076 177.584 0.224 0.000 1.190 49 A CA 1.878 54.159 52.037 0.407 0.000 0.617 49 A CB -0.597 18.663 19.000 0.434 0.000 0.827 49 A HN 0.366 nan 8.150 nan 0.000 0.443 50 M N -0.228 119.494 119.600 0.204 0.000 2.117 50 M HA -0.150 4.330 4.480 0.000 0.000 0.262 50 M C 2.024 178.408 176.300 0.139 0.000 1.065 50 M CA 2.358 57.745 55.300 0.146 0.000 1.114 50 M CB -0.808 31.879 32.600 0.145 0.000 1.361 50 M HN 0.467 nan 8.290 nan 0.000 0.408 51 T N 0.751 115.418 114.554 0.188 0.000 2.708 51 T HA -0.183 4.167 4.350 0.000 0.000 0.266 51 T C 1.775 176.550 174.700 0.126 0.000 1.037 51 T CA 1.784 63.989 62.100 0.174 0.000 1.146 51 T CB -0.320 68.677 68.868 0.215 0.000 0.865 51 T HN 0.463 nan 8.240 nan 0.000 0.435 52 K N 1.196 121.678 120.400 0.135 0.000 2.148 52 K HA -0.118 4.202 4.320 0.000 0.000 0.204 52 K C 2.261 178.889 176.600 0.048 0.000 1.050 52 K CA 1.414 57.752 56.287 0.086 0.000 0.942 52 K CB -0.056 32.496 32.500 0.088 0.000 0.724 52 K HN 0.514 nan 8.250 nan 0.000 0.446 53 E N 0.748 120.983 120.200 0.058 0.000 2.046 53 E HA -0.190 4.160 4.350 0.000 0.000 0.190 53 E C 2.249 178.867 176.600 0.030 0.000 0.982 53 E CA 0.625 57.046 56.400 0.034 0.000 0.800 53 E CB -0.057 29.666 29.700 0.039 0.000 0.756 53 E HN 0.227 nan 8.360 nan 0.000 0.449 54 R N 0.384 120.908 120.500 0.039 0.000 2.127 54 R HA 0.116 4.456 4.340 0.000 0.000 0.217 54 R C 0.972 177.282 176.300 0.017 0.000 1.074 54 R CA -0.077 56.037 56.100 0.023 0.000 0.991 54 R CB -0.101 30.208 30.300 0.016 0.000 0.895 54 R HN 0.228 nan 8.270 nan 0.000 0.450 55 L N 2.542 123.784 121.223 0.031 0.000 2.615 55 L HA -0.051 4.289 4.340 0.000 0.000 0.271 55 L C 0.990 177.873 176.870 0.022 0.000 1.183 55 L CA 0.387 55.238 54.840 0.018 0.000 0.933 55 L CB 1.067 43.150 42.059 0.040 0.000 1.199 55 L HN 0.358 nan 8.230 nan 0.000 0.487 56 S N 2.506 118.214 115.700 0.014 0.000 2.539 56 S HA -0.003 4.467 4.470 0.000 0.000 0.226 56 S C 0.905 175.532 174.600 0.045 0.000 1.054 56 S CA -0.331 57.880 58.200 0.019 0.000 0.910 56 S CB -0.065 63.133 63.200 -0.003 0.000 0.818 56 S HN 0.710 nan 8.310 nan 0.000 0.490 57 H N 4.507 123.562 119.070 -0.025 0.000 3.167 57 H HA 0.106 4.662 4.556 0.000 0.000 0.306 57 H C -1.566 173.828 175.328 0.109 0.000 0.965 57 H CA -0.399 55.674 56.048 0.041 0.000 1.408 57 H CB 1.110 30.889 29.762 0.029 0.000 1.406 57 H HN 0.187 nan 8.280 nan 0.000 0.576 58 P HA -0.102 nan 4.420 nan 0.000 0.218 58 P C 0.770 178.248 177.300 0.297 0.000 1.149 58 P CA 1.460 64.666 63.100 0.177 0.000 0.817 58 P CB 0.317 32.046 31.700 0.048 0.000 0.785 59 K N -1.870 118.896 120.400 0.609 0.000 2.444 59 K HA 0.104 4.424 4.320 0.000 0.000 0.193 59 K C 0.172 176.748 176.600 -0.041 0.000 1.024 59 K CA 0.089 56.476 56.287 0.166 0.000 1.077 59 K CB -0.067 32.424 32.500 -0.016 0.000 0.833 59 K HN 0.143 nan 8.250 nan 0.000 0.517 60 F N 0.772 120.679 119.950 -0.072 0.000 2.432 60 F HA 0.276 4.803 4.527 -0.001 0.000 0.329 60 F C 0.346 176.064 175.800 -0.136 0.000 1.076 60 F CA -1.336 56.578 58.000 -0.143 0.000 1.018 60 F CB 1.267 40.210 39.000 -0.095 0.000 1.201 60 F HN -0.306 nan 8.300 nan 0.000 0.489 61 V N 1.904 121.780 119.914 -0.064 0.000 3.040 61 V HA 0.677 4.797 4.120 0.000 0.000 0.312 61 V C -0.741 175.275 176.094 -0.131 0.000 1.115 61 V CA -1.043 61.167 62.300 -0.151 0.000 0.998 61 V CB 2.021 33.621 31.823 -0.372 0.000 1.042 61 V HN 0.709 nan 8.190 nan 0.000 0.433 62 I N 1.044 121.590 120.570 -0.040 0.000 2.577 62 I HA 0.979 5.149 4.170 0.000 0.000 0.305 62 I C -0.165 175.985 176.117 0.055 0.000 0.986 62 I CA -0.484 60.814 61.300 -0.004 0.000 1.189 62 I CB 1.282 39.323 38.000 0.068 0.000 1.355 62 I HN 1.207 nan 8.210 nan 0.000 0.476 63 A N 4.235 127.083 122.820 0.047 0.000 2.515 63 A HA 0.893 5.213 4.320 0.000 0.000 0.296 63 A C -0.616 177.023 177.584 0.091 0.000 1.094 63 A CA -0.444 51.679 52.037 0.143 0.000 0.718 63 A CB 1.360 20.437 19.000 0.129 0.000 1.307 63 A HN 1.263 nan 8.150 nan 0.000 0.408 64 A N -0.214 122.685 122.820 0.131 0.000 2.279 64 A HA 0.587 4.907 4.320 0.000 0.000 0.303 64 A C 0.377 177.924 177.584 -0.062 0.000 1.108 64 A CA -0.372 51.682 52.037 0.029 0.000 0.830 64 A CB 0.487 19.581 19.000 0.155 0.000 1.106 64 A HN 0.840 nan 8.150 nan 0.000 0.493 65 Q N -0.299 119.364 119.800 -0.228 0.000 2.392 65 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 65 Q C -0.228 175.681 176.000 -0.151 0.000 0.917 65 Q CA 0.396 56.076 55.803 -0.205 0.000 0.939 65 Q CB 0.210 28.788 28.738 -0.267 0.000 1.063 65 Q HN 0.739 nan 8.270 nan 0.000 0.516 66 N N -1.174 117.462 118.700 -0.106 0.000 3.951 66 N HA 0.512 5.252 4.740 0.000 0.000 0.222 66 N C -2.220 173.390 175.510 0.167 0.000 1.352 66 N CA 0.065 53.125 53.050 0.017 0.000 0.852 66 N CB 0.956 39.460 38.487 0.028 0.000 1.444 66 N HN -0.012 nan 8.380 nan 0.000 0.473 67 A N 0.230 123.095 122.820 0.075 0.000 2.567 67 A HA 0.613 4.933 4.320 0.000 0.000 0.291 67 A C -1.372 176.171 177.584 -0.069 0.000 1.048 67 A CA -0.613 51.440 52.037 0.026 0.000 0.661 67 A CB 0.280 19.245 19.000 -0.058 0.000 1.288 67 A HN 0.836 nan 8.150 nan 0.000 0.424 68 I N -1.332 119.171 120.570 -0.112 0.000 2.793 68 I HA 0.771 4.942 4.170 0.000 0.000 0.313 68 I C 1.071 177.092 176.117 -0.160 0.000 0.998 68 I CA -0.372 60.824 61.300 -0.173 0.000 1.140 68 I CB 1.909 39.742 38.000 -0.279 0.000 1.327 68 I HN 0.815 nan 8.210 nan 0.000 0.491 69 A N 3.759 126.474 122.820 -0.174 0.000 1.873 69 A HA -0.016 4.304 4.320 0.000 0.000 0.215 69 A C 0.956 178.500 177.584 -0.066 0.000 1.186 69 A CA 1.258 53.225 52.037 -0.118 0.000 0.616 69 A CB -0.411 18.526 19.000 -0.106 0.000 0.823 69 A HN 0.847 nan 8.150 nan 0.000 0.442 70 K N -1.037 119.324 120.400 -0.064 0.000 2.400 70 K HA 0.635 4.955 4.320 0.000 0.000 0.246 70 K C -0.617 176.042 176.600 0.097 0.000 0.995 70 K CA -0.573 55.731 56.287 0.029 0.000 0.840 70 K CB 1.525 34.066 32.500 0.069 0.000 1.293 70 K HN -0.022 nan 8.250 nan 0.000 0.445 71 S N -0.069 115.702 115.700 0.117 0.000 2.585 71 S HA 0.650 5.120 4.470 0.000 0.000 0.273 71 S C 0.250 174.977 174.600 0.211 0.000 1.339 71 S CA 0.373 58.658 58.200 0.142 0.000 1.028 71 S CB 0.878 64.121 63.200 0.071 0.000 0.906 71 S HN 0.843 nan 8.310 nan 0.000 0.528 72 G N 0.017 108.906 108.800 0.149 0.000 2.367 72 G HA2 0.440 4.400 3.960 0.000 0.000 0.272 72 G HA3 0.440 4.400 3.960 0.000 0.000 0.272 72 G C -1.299 173.350 174.900 -0.419 0.000 1.271 72 G CA -0.275 44.757 45.100 -0.114 0.000 0.893 72 G HN 0.910 nan 8.290 nan 0.000 0.485 73 A N -0.016 122.258 122.820 -0.909 0.000 3.091 73 A HA 0.669 4.989 4.320 0.000 0.000 0.264 73 A C -0.735 176.249 177.584 -0.999 0.000 1.673 73 A CA -0.143 51.458 52.037 -0.727 0.000 1.362 73 A CB -1.186 17.524 19.000 -0.484 0.000 1.137 73 A HN 0.817 nan 8.150 nan 0.000 0.617 74 F N 0.250 120.178 119.950 -0.036 0.000 2.584 74 F HA 0.214 4.741 4.527 -0.000 0.000 0.328 74 F C 0.700 176.468 175.800 -0.053 0.000 1.407 74 F CA -0.847 57.129 58.000 -0.041 0.000 1.145 74 F CB 0.086 39.059 39.000 -0.045 0.000 1.440 74 F HN 0.122 nan 8.300 nan 0.000 0.580 75 T N 0.938 115.511 114.554 0.032 0.000 2.891 75 T HA 0.305 4.655 4.350 0.000 0.000 0.296 75 T C 1.312 176.018 174.700 0.011 0.000 1.025 75 T CA 1.710 63.811 62.100 0.002 0.000 1.149 75 T CB 0.498 69.356 68.868 -0.016 0.000 1.007 75 T HN 0.986 nan 8.240 nan 0.000 0.528 76 G N 2.624 111.412 108.800 -0.019 0.000 2.253 76 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 76 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 76 G C 0.111 174.973 174.900 -0.063 0.000 0.998 76 G CA -0.058 45.021 45.100 -0.036 0.000 0.621 76 G HN 0.629 nan 8.290 nan 0.000 0.524 77 E N -0.341 119.830 120.200 -0.048 0.000 2.250 77 E HA 0.692 5.042 4.350 0.000 0.000 0.265 77 E C -0.081 176.393 176.600 -0.210 0.000 1.033 77 E CA -0.600 55.739 56.400 -0.100 0.000 0.888 77 E CB 1.969 31.654 29.700 -0.025 0.000 1.151 77 E HN 0.303 nan 8.360 nan 0.000 0.412 78 V N 1.304 121.012 119.914 -0.345 0.000 2.531 78 V HA 0.287 4.407 4.120 0.000 0.000 0.301 78 V C 0.118 176.075 176.094 -0.228 0.000 1.034 78 V CA -0.758 61.278 62.300 -0.441 0.000 0.865 78 V CB 1.702 32.867 31.823 -1.096 0.000 0.995 78 V HN 0.744 nan 8.190 nan 0.000 0.424 79 S N 4.575 120.199 115.700 -0.127 0.000 2.687 79 S HA 0.580 5.050 4.470 0.000 0.000 0.283 79 S C 1.009 175.600 174.600 -0.014 0.000 1.170 79 S CA -0.727 57.437 58.200 -0.060 0.000 1.008 79 S CB 1.241 64.436 63.200 -0.008 0.000 1.026 79 S HN 0.501 nan 8.310 nan 0.000 0.541 80 L N 0.685 121.904 121.223 -0.007 0.000 2.012 80 L HA -0.015 4.325 4.340 0.000 0.000 0.210 80 L C -0.722 176.303 176.870 0.258 0.000 1.073 80 L CA 1.328 56.217 54.840 0.081 0.000 0.748 80 L CB -1.721 40.337 42.059 -0.003 0.000 0.891 80 L HN 0.513 nan 8.230 nan 0.000 0.431 81 P HA -0.153 nan 4.420 nan 0.000 0.217 81 P C 1.885 179.262 177.300 0.128 0.000 1.150 81 P CA 1.501 64.682 63.100 0.134 0.000 0.832 81 P CB 0.077 31.827 31.700 0.083 0.000 0.787 82 I N -1.493 119.134 120.570 0.095 0.000 2.315 82 I HA -0.191 3.979 4.170 0.000 0.000 0.248 82 I C 2.246 178.448 176.117 0.141 0.000 1.117 82 I CA 1.098 62.445 61.300 0.077 0.000 1.404 82 I CB -0.455 37.541 38.000 -0.008 0.000 1.071 82 I HN -0.112 nan 8.210 nan 0.000 0.419 83 L N 0.581 121.922 121.223 0.196 0.000 2.046 83 L HA -0.249 4.091 4.340 0.000 0.000 0.208 83 L C 2.603 179.673 176.870 0.334 0.000 1.077 83 L CA 1.487 56.518 54.840 0.317 0.000 0.747 83 L CB -0.513 41.811 42.059 0.441 0.000 0.896 83 L HN 0.230 nan 8.230 nan 0.000 0.432 84 K N 0.455 121.021 120.400 0.277 0.000 2.062 84 K HA -0.243 4.077 4.320 0.000 0.000 0.205 84 K C 1.761 178.407 176.600 0.076 0.000 1.051 84 K CA 1.895 58.215 56.287 0.056 0.000 0.941 84 K CB -0.081 32.406 32.500 -0.022 0.000 0.719 84 K HN 0.211 nan 8.250 nan 0.000 0.440 85 D N -0.485 119.986 120.400 0.118 0.000 2.182 85 D HA -0.209 4.431 4.640 0.000 0.000 0.201 85 D C 1.464 177.855 176.300 0.152 0.000 0.986 85 D CA 0.875 54.938 54.000 0.106 0.000 0.847 85 D CB -0.084 40.784 40.800 0.113 0.000 0.942 85 D HN 0.265 nan 8.370 nan 0.000 0.467 86 F N -0.012 119.964 119.950 0.045 0.000 2.748 86 F HA 0.210 4.738 4.527 0.002 0.000 0.299 86 F C 1.739 177.568 175.800 0.048 0.000 1.154 86 F CA 1.049 59.081 58.000 0.054 0.000 1.446 86 F CB 0.273 39.322 39.000 0.081 0.000 1.112 86 F HN 0.121 nan 8.300 nan 0.000 0.584 87 G N 0.820 109.674 108.800 0.089 0.000 2.149 87 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 87 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 87 G C -0.334 174.618 174.900 0.086 0.000 1.018 87 G CA 0.159 45.267 45.100 0.014 0.000 0.728 87 G HN 0.231 nan 8.290 nan 0.000 0.508 88 V N -0.026 119.987 119.914 0.164 0.000 2.435 88 V HA 0.520 4.640 4.120 0.000 0.000 0.290 88 V C 0.644 176.777 176.094 0.065 0.000 1.030 88 V CA 0.047 62.486 62.300 0.231 0.000 0.881 88 V CB 1.660 33.719 31.823 0.395 0.000 0.983 88 V HN 0.420 nan 8.190 nan 0.000 0.445 89 N N 2.067 120.848 118.700 0.134 0.000 2.143 89 N HA 0.205 4.945 4.740 0.000 0.000 0.229 89 N C -0.981 174.715 175.510 0.310 0.000 1.294 89 N CA -0.290 52.714 53.050 -0.077 0.000 0.883 89 N CB 0.608 39.016 38.487 -0.132 0.000 1.148 89 N HN 0.593 nan 8.380 nan 0.000 0.511 90 W N 1.264 122.733 121.300 0.281 0.000 2.702 90 W HA 0.667 5.327 4.660 -0.001 0.000 0.331 90 W C -0.682 175.975 176.519 0.230 0.000 1.049 90 W CA -0.729 56.754 57.345 0.230 0.000 1.230 90 W CB 1.177 30.698 29.460 0.102 0.000 1.408 90 W HN -0.225 nan 8.180 nan 0.000 0.492 91 I N 2.260 123.032 120.570 0.337 0.000 2.802 91 I HA 0.541 4.711 4.170 0.000 0.000 0.298 91 I C -1.365 174.800 176.117 0.080 0.000 1.176 91 I CA -1.017 60.362 61.300 0.131 0.000 1.025 91 I CB 1.779 39.705 38.000 -0.123 0.000 1.243 91 I HN 0.037 nan 8.210 nan 0.000 0.424 92 V N 7.464 127.403 119.914 0.043 0.000 2.394 92 V HA 0.510 4.630 4.120 0.000 0.000 0.282 92 V C -0.223 175.867 176.094 -0.006 0.000 1.031 92 V CA -0.384 61.934 62.300 0.030 0.000 0.881 92 V CB 1.261 33.107 31.823 0.038 0.000 0.982 92 V HN 0.459 nan 8.190 nan 0.000 0.451 93 L N 3.209 124.422 121.223 -0.015 0.000 2.388 93 L HA 0.747 5.087 4.340 0.000 0.000 0.264 93 L C 0.957 177.812 176.870 -0.026 0.000 0.998 93 L CA -0.526 54.294 54.840 -0.034 0.000 0.817 93 L CB 2.057 44.069 42.059 -0.079 0.000 1.338 93 L HN 0.829 nan 8.230 nan 0.000 0.414 94 G N 0.401 109.190 108.800 -0.020 0.000 2.221 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 94 G C 0.264 175.134 174.900 -0.050 0.000 1.041 94 G CA 0.105 45.183 45.100 -0.038 0.000 0.807 94 G HN 0.805 nan 8.290 nan 0.000 0.502 95 H N 0.970 120.000 119.070 -0.067 0.000 2.972 95 H HA 0.208 4.764 4.556 0.000 0.000 0.343 95 H C 2.071 177.333 175.328 -0.110 0.000 1.054 95 H CA 1.090 57.088 56.048 -0.083 0.000 1.412 95 H CB 0.865 30.591 29.762 -0.059 0.000 1.385 95 H HN 0.390 nan 8.280 nan 0.000 0.600 96 S N 3.004 118.332 115.700 -0.621 0.000 2.419 96 S HA -0.191 4.279 4.470 0.000 0.000 0.235 96 S C 1.519 175.970 174.600 -0.248 0.000 1.019 96 S CA 1.505 59.479 58.200 -0.376 0.000 0.982 96 S CB -0.116 62.819 63.200 -0.441 0.000 0.789 96 S HN 0.744 nan 8.310 nan 0.000 0.490 97 E N 1.186 121.404 120.200 0.029 0.000 2.150 97 E HA -0.036 4.314 4.350 0.000 0.000 0.193 97 E C 2.483 178.954 176.600 -0.216 0.000 0.985 97 E CA 0.884 57.147 56.400 -0.229 0.000 0.814 97 E CB -0.065 29.686 29.700 0.085 0.000 0.752 97 E HN 0.530 nan 8.360 nan 0.000 0.466 98 R N 0.470 121.019 120.500 0.081 0.000 2.093 98 R HA 0.037 4.377 4.340 0.000 0.000 0.224 98 R C 2.282 178.597 176.300 0.025 0.000 1.101 98 R CA 0.685 56.908 56.100 0.206 0.000 0.979 98 R CB -0.201 30.223 30.300 0.207 0.000 0.877 98 R HN 0.113 nan 8.270 nan 0.000 0.441 99 R N 0.749 121.207 120.500 -0.071 0.000 2.073 99 R HA -0.051 4.289 4.340 0.000 0.000 0.234 99 R C 2.369 178.578 176.300 -0.151 0.000 1.134 99 R CA 1.581 57.620 56.100 -0.102 0.000 0.952 99 R CB -0.368 29.859 30.300 -0.122 0.000 0.850 99 R HN 0.180 nan 8.270 nan 0.000 0.433 100 A N 0.161 122.808 122.820 -0.288 0.000 1.897 100 A HA -0.113 4.207 4.320 0.000 0.000 0.215 100 A C 1.440 178.870 177.584 -0.256 0.000 1.181 100 A CA 1.102 52.933 52.037 -0.343 0.000 0.620 100 A CB -0.263 18.372 19.000 -0.608 0.000 0.821 100 A HN 0.332 nan 8.150 nan 0.000 0.443 101 Y N -3.295 116.807 120.300 -0.331 0.000 2.535 101 Y HA 0.228 4.778 4.550 -0.000 0.000 0.266 101 Y C 0.716 176.205 175.900 -0.685 0.000 1.088 101 Y CA -0.418 57.313 58.100 -0.615 0.000 1.285 101 Y CB -0.213 37.593 38.460 -1.090 0.000 1.166 101 Y HN 0.351 nan 8.280 nan 0.000 0.525 102 Y N -0.318 120.068 120.300 0.143 0.000 2.720 102 Y HA 0.529 5.079 4.550 0.000 0.000 0.277 102 Y C 1.533 177.460 175.900 0.045 0.000 1.144 102 Y CA -1.003 57.152 58.100 0.092 0.000 1.221 102 Y CB 0.346 38.858 38.460 0.086 0.000 1.163 102 Y HN 0.164 nan 8.280 nan 0.000 0.537 103 G N 0.895 109.740 108.800 0.074 0.000 2.283 103 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 103 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 103 G C -0.202 174.720 174.900 0.038 0.000 1.029 103 G CA 0.050 45.177 45.100 0.046 0.000 0.840 103 G HN 0.520 nan 8.290 nan 0.000 0.505 104 E N 1.270 121.490 120.200 0.033 0.000 2.152 104 E HA 0.391 4.741 4.350 0.000 0.000 0.285 104 E C 1.092 177.684 176.600 -0.015 0.000 1.043 104 E CA 0.173 56.581 56.400 0.013 0.000 0.839 104 E CB 0.673 30.384 29.700 0.018 0.000 1.069 104 E HN 0.475 nan 8.360 nan 0.000 0.399 105 T N 0.500 115.044 114.554 -0.017 0.000 2.824 105 T HA 0.109 4.459 4.350 0.000 0.000 0.277 105 T C 1.110 175.789 174.700 -0.034 0.000 0.975 105 T CA -0.787 61.298 62.100 -0.025 0.000 0.966 105 T CB 0.733 69.590 68.868 -0.018 0.000 1.054 105 T HN 0.183 nan 8.240 nan 0.000 0.533 106 N N 1.254 119.931 118.700 -0.037 0.000 2.192 106 N HA -0.144 4.596 4.740 0.000 0.000 0.188 106 N C 1.938 177.423 175.510 -0.041 0.000 1.013 106 N CA 1.554 54.577 53.050 -0.044 0.000 0.863 106 N CB -0.293 38.168 38.487 -0.044 0.000 0.990 106 N HN 0.803 nan 8.380 nan 0.000 0.430 107 E N 0.706 120.887 120.200 -0.032 0.000 2.046 107 E HA -0.084 4.266 4.350 0.000 0.000 0.190 107 E C 2.114 178.692 176.600 -0.037 0.000 0.982 107 E CA 0.599 56.981 56.400 -0.029 0.000 0.800 107 E CB -0.612 29.077 29.700 -0.019 0.000 0.756 107 E HN 0.374 nan 8.360 nan 0.000 0.449 108 I N 1.614 122.162 120.570 -0.036 0.000 2.208 108 I HA -0.242 3.929 4.170 0.000 0.000 0.245 108 I C 2.578 178.664 176.117 -0.053 0.000 1.097 108 I CA 1.090 62.365 61.300 -0.043 0.000 1.363 108 I CB -0.301 37.680 38.000 -0.032 0.000 1.051 108 I HN -0.050 nan 8.210 nan 0.000 0.413 109 V N 0.976 120.858 119.914 -0.053 0.000 2.427 109 V HA -0.228 3.892 4.120 0.000 0.000 0.248 109 V C 2.710 178.759 176.094 -0.076 0.000 1.051 109 V CA 1.757 64.018 62.300 -0.064 0.000 1.048 109 V CB -0.959 30.825 31.823 -0.064 0.000 0.666 109 V HN 0.473 nan 8.190 nan 0.000 0.456 110 A N 0.017 122.796 122.820 -0.068 0.000 1.902 110 A HA -0.248 4.072 4.320 0.000 0.000 0.217 110 A C 2.001 179.540 177.584 -0.075 0.000 1.181 110 A CA 2.033 54.027 52.037 -0.072 0.000 0.623 110 A CB -0.606 18.362 19.000 -0.055 0.000 0.818 110 A HN 0.512 nan 8.150 nan 0.000 0.443 111 D N -0.139 120.222 120.400 -0.066 0.000 2.097 111 D HA -0.123 4.517 4.640 0.000 0.000 0.195 111 D C 1.978 178.228 176.300 -0.083 0.000 0.989 111 D CA 1.425 55.385 54.000 -0.066 0.000 0.827 111 D CB -0.256 40.508 40.800 -0.061 0.000 0.966 111 D HN 0.495 nan 8.370 nan 0.000 0.456 112 K N 0.267 120.612 120.400 -0.092 0.000 2.057 112 K HA -0.072 4.248 4.320 0.000 0.000 0.207 112 K C 2.192 178.715 176.600 -0.129 0.000 1.049 112 K CA 0.663 56.883 56.287 -0.111 0.000 0.931 112 K CB -0.151 32.285 32.500 -0.107 0.000 0.714 112 K HN 0.013 nan 8.250 nan 0.000 0.440 113 V N 1.329 121.168 119.914 -0.125 0.000 2.358 113 V HA -0.222 3.898 4.120 0.000 0.000 0.246 113 V C 2.353 178.361 176.094 -0.144 0.000 1.047 113 V CA 1.988 64.201 62.300 -0.146 0.000 1.035 113 V CB -0.561 31.169 31.823 -0.155 0.000 0.658 113 V HN 0.355 nan 8.190 nan 0.000 0.452 114 A N -0.036 122.710 122.820 -0.123 0.000 1.902 114 A HA -0.109 4.211 4.320 0.000 0.000 0.217 114 A C 2.438 179.973 177.584 -0.081 0.000 1.181 114 A CA 2.032 54.006 52.037 -0.106 0.000 0.623 114 A CB -0.810 18.140 19.000 -0.083 0.000 0.818 114 A HN 0.558 nan 8.150 nan 0.000 0.443 115 A N 0.089 122.863 122.820 -0.078 0.000 1.873 115 A HA 0.048 4.368 4.320 0.000 0.000 0.218 115 A C 2.558 180.113 177.584 -0.049 0.000 1.193 115 A CA 2.590 54.591 52.037 -0.061 0.000 0.629 115 A CB -1.232 17.721 19.000 -0.077 0.000 0.826 115 A HN 1.157 nan 8.150 nan 0.000 0.447 116 A N -0.830 121.928 122.820 -0.102 0.000 1.908 116 A HA -0.030 4.290 4.320 0.000 0.000 0.218 116 A C 2.247 179.854 177.584 0.039 0.000 1.181 116 A CA 1.886 53.853 52.037 -0.118 0.000 0.627 116 A CB -1.039 17.790 19.000 -0.285 0.000 0.818 116 A HN 0.456 nan 8.150 nan 0.000 0.445 117 V N -0.238 119.652 119.914 -0.040 0.000 2.392 117 V HA -0.264 3.856 4.120 0.000 0.000 0.249 117 V C 3.019 179.107 176.094 -0.010 0.000 1.059 117 V CA 1.973 64.245 62.300 -0.047 0.000 1.051 117 V CB -1.106 30.644 31.823 -0.122 0.000 0.658 117 V HN 0.635 nan 8.190 nan 0.000 0.455 118 A N -0.926 121.891 122.820 -0.003 0.000 1.898 118 A HA -0.153 4.167 4.320 0.000 0.000 0.216 118 A C 2.312 179.923 177.584 0.045 0.000 1.181 118 A CA 1.893 53.935 52.037 0.010 0.000 0.620 118 A CB -0.513 18.487 19.000 0.000 0.000 0.819 118 A HN 0.486 nan 8.150 nan 0.000 0.442 119 S N -1.290 114.475 115.700 0.109 0.000 2.660 119 S HA 0.328 4.798 4.470 0.000 0.000 0.223 119 S C 1.336 175.993 174.600 0.095 0.000 0.963 119 S CA 0.855 59.142 58.200 0.145 0.000 0.932 119 S CB -0.225 63.162 63.200 0.313 0.000 0.775 119 S HN 1.581 nan 8.310 nan 0.000 0.531 120 G N 0.696 109.538 108.800 0.069 0.000 2.141 120 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 120 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 120 G C 0.005 174.875 174.900 -0.051 0.000 0.982 120 G CA -0.377 44.712 45.100 -0.018 0.000 0.662 120 G HN 0.436 nan 8.290 nan 0.000 0.527 121 F N 0.285 120.177 119.950 -0.097 0.000 2.380 121 F HA 0.694 5.222 4.527 0.002 0.000 0.325 121 F C 1.137 176.774 175.800 -0.272 0.000 1.136 121 F CA -0.583 57.333 58.000 -0.141 0.000 1.171 121 F CB 0.703 39.648 39.000 -0.091 0.000 1.230 121 F HN -0.082 nan 8.300 nan 0.000 0.554 122 M N 2.734 122.172 119.600 -0.269 0.000 2.108 122 M HA 0.293 4.773 4.480 0.000 0.000 0.354 122 M C -0.909 175.111 176.300 -0.467 0.000 1.229 122 M CA -0.443 54.435 55.300 -0.704 0.000 1.081 122 M CB 0.878 32.269 32.600 -2.015 0.000 1.606 122 M HN 0.144 nan 8.290 nan 0.000 0.467 123 V N 5.824 125.543 119.914 -0.325 0.000 2.459 123 V HA 0.497 4.617 4.120 0.000 0.000 0.295 123 V C 0.036 176.067 176.094 -0.105 0.000 1.029 123 V CA -0.676 61.524 62.300 -0.167 0.000 0.874 123 V CB 1.966 33.695 31.823 -0.157 0.000 0.985 123 V HN 0.656 nan 8.190 nan 0.000 0.438 124 I N 4.296 124.869 120.570 0.005 0.000 2.306 124 I HA 0.580 4.750 4.170 0.000 0.000 0.288 124 I C 0.502 176.617 176.117 -0.003 0.000 1.036 124 I CA -0.211 61.115 61.300 0.043 0.000 1.221 124 I CB 1.285 39.365 38.000 0.132 0.000 1.385 124 I HN 0.677 nan 8.210 nan 0.000 0.472 125 A N 6.207 129.006 122.820 -0.034 0.000 2.260 125 A HA 0.553 4.873 4.320 0.000 0.000 0.308 125 A C -0.368 177.182 177.584 -0.057 0.000 1.254 125 A CA -0.377 51.626 52.037 -0.058 0.000 0.874 125 A CB 0.339 19.285 19.000 -0.091 0.000 1.153 125 A HN 0.776 nan 8.150 nan 0.000 0.527 126 C N 3.477 122.732 119.300 -0.075 0.000 2.330 126 C HA 0.722 5.182 4.460 0.000 0.000 0.344 126 C C 0.396 175.308 174.990 -0.130 0.000 1.273 126 C CA -0.404 58.541 59.018 -0.120 0.000 1.879 126 C CB -0.977 26.655 27.740 -0.179 0.000 2.376 126 C HN 0.761 nan 8.230 nan 0.000 0.534 127 I N 0.759 121.251 120.570 -0.129 0.000 2.969 127 I HA 1.030 5.200 4.170 0.000 0.000 0.307 127 I C -0.196 175.849 176.117 -0.121 0.000 1.149 127 I CA -0.403 60.839 61.300 -0.097 0.000 1.008 127 I CB 2.333 40.307 38.000 -0.043 0.000 1.232 127 I HN 0.819 nan 8.210 nan 0.000 0.435 128 G N 2.551 111.299 108.800 -0.087 0.000 2.340 128 G HA2 0.375 4.335 3.960 0.000 0.000 0.300 128 G HA3 0.375 4.335 3.960 0.000 0.000 0.300 128 G C -2.022 172.849 174.900 -0.049 0.000 1.488 128 G CA -0.607 44.431 45.100 -0.103 0.000 0.878 128 G HN 0.995 nan 8.290 nan 0.000 0.618 129 E N -0.310 119.914 120.200 0.041 0.000 2.222 129 E HA 0.709 5.059 4.350 0.000 0.000 0.267 129 E C 0.314 176.995 176.600 0.134 0.000 0.963 129 E CA -0.295 56.173 56.400 0.113 0.000 0.837 129 E CB 1.396 31.224 29.700 0.212 0.000 1.183 129 E HN 0.916 nan 8.360 nan 0.000 0.403 130 T N -0.453 114.189 114.554 0.147 0.000 2.881 130 T HA 0.171 4.521 4.350 0.000 0.000 0.278 130 T C 1.409 176.293 174.700 0.305 0.000 0.982 130 T CA -0.893 61.313 62.100 0.177 0.000 0.989 130 T CB 0.742 69.656 68.868 0.077 0.000 1.058 130 T HN 0.485 nan 8.240 nan 0.000 0.529 131 L N 0.648 122.046 121.223 0.292 0.000 1.997 131 L HA -0.208 4.132 4.340 0.000 0.000 0.216 131 L C 2.648 179.542 176.870 0.041 0.000 1.074 131 L CA 2.470 57.405 54.840 0.158 0.000 0.763 131 L CB -1.210 40.920 42.059 0.118 0.000 0.890 131 L HN 1.053 nan 8.230 nan 0.000 0.434 132 Q N 0.175 120.008 119.800 0.056 0.000 1.991 132 Q HA -0.322 4.018 4.340 0.000 0.000 0.213 132 Q C 1.926 177.944 176.000 0.030 0.000 1.022 132 Q CA 2.977 58.799 55.803 0.032 0.000 0.877 132 Q CB -0.295 28.468 28.738 0.041 0.000 0.970 132 Q HN 0.659 nan 8.270 nan 0.000 0.414 133 E N -0.150 120.086 120.200 0.059 0.000 2.070 133 E HA -0.257 4.093 4.350 0.000 0.000 0.197 133 E C 2.206 178.839 176.600 0.055 0.000 1.004 133 E CA 1.565 58.001 56.400 0.060 0.000 0.805 133 E CB -0.287 29.460 29.700 0.079 0.000 0.744 133 E HN 0.329 nan 8.360 nan 0.000 0.451 134 R N 1.313 121.856 120.500 0.073 0.000 2.091 134 R HA -0.191 4.149 4.340 0.000 0.000 0.238 134 R C 1.874 178.139 176.300 -0.059 0.000 1.136 134 R CA 1.767 57.878 56.100 0.018 0.000 0.959 134 R CB -0.013 30.259 30.300 -0.047 0.000 0.856 134 R HN 0.179 nan 8.270 nan 0.000 0.437 135 E N -0.442 119.713 120.200 -0.075 0.000 2.208 135 E HA -0.060 4.290 4.350 0.000 0.000 0.193 135 E C 1.404 177.980 176.600 -0.040 0.000 0.988 135 E CA 0.915 57.270 56.400 -0.076 0.000 0.828 135 E CB 0.147 29.799 29.700 -0.079 0.000 0.763 135 E HN 0.218 nan 8.360 nan 0.000 0.478 136 S N -0.299 115.390 115.700 -0.019 0.000 2.650 136 S HA 0.090 4.560 4.470 0.000 0.000 0.219 136 S C 1.051 175.650 174.600 -0.002 0.000 0.960 136 S CA 0.490 58.686 58.200 -0.006 0.000 0.925 136 S CB 0.122 63.325 63.200 0.005 0.000 0.775 136 S HN 0.502 nan 8.310 nan 0.000 0.525 137 G N 2.905 111.701 108.800 -0.006 0.000 2.341 137 G HA2 -0.321 3.639 3.960 0.000 0.000 0.292 137 G HA3 -0.321 3.639 3.960 0.000 0.000 0.292 137 G C 0.582 175.492 174.900 0.017 0.000 1.021 137 G CA 0.746 45.848 45.100 0.003 0.000 0.905 137 G HN 0.675 nan 8.290 nan 0.000 0.508 138 R N -1.584 118.933 120.500 0.028 0.000 2.509 138 R HA 0.233 4.573 4.340 0.000 0.000 0.300 138 R C 1.637 177.968 176.300 0.052 0.000 0.985 138 R CA 0.694 56.815 56.100 0.035 0.000 1.092 138 R CB -0.337 29.979 30.300 0.026 0.000 1.237 138 R HN 0.142 nan 8.270 nan 0.000 0.546 139 T N 1.677 116.275 114.554 0.074 0.000 2.635 139 T HA -0.237 4.113 4.350 0.000 0.000 0.267 139 T C 2.108 176.849 174.700 0.067 0.000 1.040 139 T CA 2.180 64.346 62.100 0.109 0.000 1.156 139 T CB -0.270 68.690 68.868 0.154 0.000 0.863 139 T HN 0.484 nan 8.240 nan 0.000 0.430 140 A N 1.074 123.919 122.820 0.042 0.000 1.892 140 A HA -0.112 4.208 4.320 0.000 0.000 0.218 140 A C 2.648 180.237 177.584 0.008 0.000 1.188 140 A CA 1.937 53.986 52.037 0.020 0.000 0.631 140 A CB -1.178 17.836 19.000 0.023 0.000 0.822 140 A HN 0.380 nan 8.150 nan 0.000 0.447 141 V N -0.394 119.529 119.914 0.015 0.000 2.295 141 V HA -0.245 3.875 4.120 0.000 0.000 0.246 141 V C 2.551 178.639 176.094 -0.010 0.000 1.049 141 V CA 2.024 64.327 62.300 0.006 0.000 1.024 141 V CB -1.074 30.758 31.823 0.014 0.000 0.648 141 V HN 0.375 nan 8.190 nan 0.000 0.447 142 V N 0.827 120.744 119.914 0.005 0.000 2.261 142 V HA -0.218 3.902 4.120 0.000 0.000 0.246 142 V C 2.633 178.712 176.094 -0.024 0.000 1.047 142 V CA 2.200 64.501 62.300 0.000 0.000 1.015 142 V CB -0.765 31.077 31.823 0.031 0.000 0.642 142 V HN 0.551 nan 8.190 nan 0.000 0.446 143 V N -0.863 119.046 119.914 -0.009 0.000 2.295 143 V HA -0.229 3.891 4.120 0.000 0.000 0.246 143 V C 2.242 178.251 176.094 -0.141 0.000 1.049 143 V CA 2.069 64.349 62.300 -0.033 0.000 1.024 143 V CB -0.929 30.899 31.823 0.008 0.000 0.648 143 V HN 0.450 nan 8.190 nan 0.000 0.447 144 L N 0.480 121.604 121.223 -0.165 0.000 2.042 144 L HA -0.145 4.195 4.340 0.000 0.000 0.210 144 L C 2.880 179.532 176.870 -0.362 0.000 1.076 144 L CA 2.272 56.918 54.840 -0.323 0.000 0.749 144 L CB -1.402 40.538 42.059 -0.198 0.000 0.893 144 L HN 0.369 nan 8.230 nan 0.000 0.432 145 T N -0.922 113.523 114.554 -0.181 0.000 2.788 145 T HA -0.202 4.148 4.350 0.000 0.000 0.268 145 T C 1.935 176.543 174.700 -0.155 0.000 1.044 145 T CA 1.225 63.246 62.100 -0.132 0.000 1.139 145 T CB -0.119 68.711 68.868 -0.062 0.000 0.867 145 T HN 0.395 nan 8.240 nan 0.000 0.454 146 Q N 0.003 119.711 119.800 -0.154 0.000 2.046 146 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 146 Q C 2.344 178.230 176.000 -0.189 0.000 0.975 146 Q CA 0.919 56.639 55.803 -0.139 0.000 0.836 146 Q CB -0.172 28.505 28.738 -0.102 0.000 0.896 146 Q HN 0.326 nan 8.270 nan 0.000 0.428 147 I N 0.860 121.259 120.570 -0.286 0.000 2.179 147 I HA -0.230 3.940 4.170 0.000 0.000 0.242 147 I C 2.195 178.034 176.117 -0.464 0.000 1.088 147 I CA 1.370 62.465 61.300 -0.343 0.000 1.357 147 I CB -1.027 36.700 38.000 -0.454 0.000 1.051 147 I HN 0.151 nan 8.210 nan 0.000 0.409 148 A N 0.697 123.103 122.820 -0.691 0.000 1.917 148 A HA -0.217 4.104 4.320 0.000 0.000 0.219 148 A C 2.530 180.085 177.584 -0.048 0.000 1.182 148 A CA 2.150 53.949 52.037 -0.396 0.000 0.633 148 A CB -0.890 18.001 19.000 -0.181 0.000 0.819 148 A HN 0.497 nan 8.150 nan 0.000 0.448 149 A N -0.254 122.519 122.820 -0.079 0.000 1.877 149 A HA -0.098 4.222 4.320 0.000 0.000 0.216 149 A C 2.142 179.718 177.584 -0.014 0.000 1.186 149 A CA 1.603 53.624 52.037 -0.028 0.000 0.620 149 A CB -0.586 18.383 19.000 -0.052 0.000 0.822 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 I N -0.292 120.252 120.570 -0.042 0.000 2.142 150 I HA -0.273 3.897 4.170 0.000 0.000 0.240 150 I C 2.994 179.112 176.117 0.001 0.000 1.078 150 I CA 1.125 62.392 61.300 -0.055 0.000 1.343 150 I CB -0.328 37.612 38.000 -0.100 0.000 1.046 150 I HN 0.345 nan 8.210 nan 0.000 0.405 151 A N 0.344 123.259 122.820 0.158 0.000 1.948 151 A HA -0.313 4.007 4.320 0.000 0.000 0.220 151 A C 2.256 180.015 177.584 0.292 0.000 1.177 151 A CA 2.081 54.375 52.037 0.430 0.000 0.636 151 A CB -0.633 18.862 19.000 0.824 0.000 0.815 151 A HN 0.311 nan 8.150 nan 0.000 0.449 152 K N -0.666 119.858 120.400 0.206 0.000 2.286 152 K HA -0.141 4.179 4.320 0.000 0.000 0.203 152 K C 1.439 178.089 176.600 0.083 0.000 1.045 152 K CA 1.749 58.121 56.287 0.141 0.000 0.935 152 K CB -0.086 32.472 32.500 0.096 0.000 0.737 152 K HN 0.485 nan 8.250 nan 0.000 0.460 153 K N -0.832 119.595 120.400 0.046 0.000 2.402 153 K HA 0.240 4.560 4.320 0.000 0.000 0.204 153 K C -0.471 176.116 176.600 -0.020 0.000 1.056 153 K CA -0.203 56.087 56.287 0.005 0.000 1.069 153 K CB 0.676 33.162 32.500 -0.024 0.000 0.888 153 K HN -0.006 nan 8.250 nan 0.000 0.546 154 L N 0.598 121.812 121.223 -0.014 0.000 2.313 154 L HA 0.436 4.776 4.340 0.000 0.000 0.268 154 L C -0.336 176.553 176.870 0.031 0.000 1.010 154 L CA -1.178 53.611 54.840 -0.086 0.000 0.814 154 L CB 1.310 43.166 42.059 -0.337 0.000 1.304 154 L HN -0.232 nan 8.230 nan 0.000 0.441 155 K N 0.241 120.653 120.400 0.020 0.000 2.123 155 K HA 0.223 4.544 4.320 0.000 0.000 0.248 155 K C 0.396 177.113 176.600 0.194 0.000 0.969 155 K CA -0.492 55.851 56.287 0.092 0.000 0.882 155 K CB 1.496 34.025 32.500 0.049 0.000 1.080 155 K HN 0.338 nan 8.250 nan 0.000 0.441 156 K N 1.357 121.895 120.400 0.231 0.000 2.113 156 K HA -0.204 4.116 4.320 0.000 0.000 0.208 156 K C 1.449 178.228 176.600 0.298 0.000 1.047 156 K CA 1.931 58.411 56.287 0.321 0.000 0.928 156 K CB -0.118 32.467 32.500 0.142 0.000 0.716 156 K HN 0.594 nan 8.250 nan 0.000 0.446 157 A N 1.510 124.424 122.820 0.157 0.000 1.940 157 A HA -0.216 4.104 4.320 0.000 0.000 0.219 157 A C 1.611 179.243 177.584 0.081 0.000 1.176 157 A CA 2.088 54.185 52.037 0.101 0.000 0.631 157 A CB -0.699 18.334 19.000 0.055 0.000 0.814 157 A HN 0.474 nan 8.150 nan 0.000 0.446 158 D N -1.087 119.334 120.400 0.035 0.000 2.182 158 D HA -0.189 4.451 4.640 0.000 0.000 0.201 158 D C 1.458 177.691 176.300 -0.112 0.000 0.986 158 D CA 0.983 54.930 54.000 -0.089 0.000 0.847 158 D CB -0.466 40.210 40.800 -0.206 0.000 0.942 158 D HN 0.760 nan 8.370 nan 0.000 0.467 159 W N 1.584 122.883 121.300 -0.003 0.000 2.364 159 W HA -0.108 4.552 4.660 -0.000 0.000 0.281 159 W C 2.482 178.992 176.519 -0.015 0.000 1.219 159 W CA 1.095 58.439 57.345 -0.001 0.000 1.220 159 W CB -0.385 29.084 29.460 0.015 0.000 1.127 159 W HN -0.052 nan 8.180 nan 0.000 0.556 160 A N -0.214 122.693 122.820 0.146 0.000 2.070 160 A HA -0.161 4.159 4.320 0.000 0.000 0.220 160 A C 1.865 179.444 177.584 -0.008 0.000 1.159 160 A CA 1.398 53.478 52.037 0.072 0.000 0.656 160 A CB -0.326 18.703 19.000 0.048 0.000 0.800 160 A HN -0.017 nan 8.150 nan 0.000 0.453 161 K N -0.746 119.617 120.400 -0.061 0.000 2.393 161 K HA 0.251 4.571 4.320 0.000 0.000 0.193 161 K C -0.081 176.404 176.600 -0.193 0.000 1.026 161 K CA 0.066 56.264 56.287 -0.148 0.000 1.064 161 K CB 0.070 32.484 32.500 -0.143 0.000 0.833 161 K HN 0.263 nan 8.250 nan 0.000 0.521 162 V N 1.376 121.214 119.914 -0.127 0.000 2.472 162 V HA 0.343 4.463 4.120 0.000 0.000 0.290 162 V C -0.191 175.891 176.094 -0.019 0.000 1.037 162 V CA -0.926 61.297 62.300 -0.127 0.000 0.908 162 V CB 1.994 33.655 31.823 -0.271 0.000 0.985 162 V HN -0.279 nan 8.190 nan 0.000 0.454 163 V N 5.424 125.321 119.914 -0.029 0.000 2.531 163 V HA 0.471 4.592 4.120 0.000 0.000 0.301 163 V C -0.330 175.785 176.094 0.035 0.000 1.034 163 V CA -0.604 61.720 62.300 0.041 0.000 0.865 163 V CB 1.937 33.809 31.823 0.083 0.000 0.995 163 V HN 0.587 nan 8.190 nan 0.000 0.424 164 I N 3.927 124.531 120.570 0.056 0.000 2.342 164 I HA 0.589 4.759 4.170 0.000 0.000 0.291 164 I C 0.551 176.661 176.117 -0.012 0.000 1.010 164 I CA -0.077 61.237 61.300 0.024 0.000 1.308 164 I CB 1.313 39.339 38.000 0.043 0.000 1.400 164 I HN 0.722 nan 8.210 nan 0.000 0.488 165 A N 7.128 129.929 122.820 -0.031 0.000 2.287 165 A HA 0.434 4.755 4.320 0.000 0.000 0.317 165 A C -1.146 176.383 177.584 -0.091 0.000 1.220 165 A CA -0.503 51.500 52.037 -0.057 0.000 0.835 165 A CB 0.583 19.553 19.000 -0.049 0.000 1.180 165 A HN 0.572 nan 8.150 nan 0.000 0.500 166 Y N 3.057 123.227 120.300 -0.218 0.000 2.518 166 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 166 Y C 0.155 175.919 175.900 -0.227 0.000 0.982 166 Y CA -0.767 57.211 58.100 -0.205 0.000 1.234 166 Y CB 0.732 39.054 38.460 -0.230 0.000 1.114 166 Y HN 0.704 nan 8.280 nan 0.000 0.515 167 E N 7.581 127.269 120.200 -0.853 0.000 2.255 167 E HA 0.398 4.748 4.350 0.000 0.000 0.245 167 E C -3.043 172.987 176.600 -0.950 0.000 0.909 167 E CA -2.618 53.264 56.400 -0.864 0.000 0.747 167 E CB 1.043 30.398 29.700 -0.576 0.000 1.215 167 E HN 0.312 nan 8.360 nan 0.000 0.424 168 P HA -0.079 nan 4.420 nan 0.000 0.259 168 P C 1.131 177.856 177.300 -0.959 0.000 1.211 168 P CA -0.087 62.301 63.100 -1.187 0.000 0.810 168 P CB 0.981 31.625 31.700 -1.760 0.000 0.815 169 V N 4.255 123.829 119.914 -0.567 0.000 2.370 169 V HA -0.242 3.878 4.120 0.000 0.000 0.252 169 V C 2.131 178.129 176.094 -0.159 0.000 1.068 169 V CA 1.963 64.086 62.300 -0.295 0.000 1.061 169 V CB -1.384 30.351 31.823 -0.147 0.000 0.656 169 V HN 0.635 nan 8.190 nan 0.000 0.455 170 W N 0.846 122.127 121.300 -0.032 0.000 2.350 170 W HA -0.055 4.605 4.660 0.001 0.000 0.289 170 W C 2.209 178.736 176.519 0.013 0.000 1.215 170 W CA 1.047 58.393 57.345 0.002 0.000 1.236 170 W CB -1.305 28.169 29.460 0.024 0.000 1.130 170 W HN 0.342 nan 8.180 nan 0.000 0.541 171 A N 0.862 123.524 122.820 -0.264 0.000 2.235 171 A HA 0.204 4.524 4.320 0.000 0.000 0.208 171 A C 0.826 178.351 177.584 -0.097 0.000 1.172 171 A CA 0.159 52.098 52.037 -0.164 0.000 0.786 171 A CB -0.815 17.964 19.000 -0.368 0.000 0.804 171 A HN 0.222 nan 8.150 nan 0.000 0.479 172 I N -0.115 120.402 120.570 -0.089 0.000 2.304 172 I HA 0.414 4.584 4.170 0.000 0.000 0.291 172 I C 1.330 177.462 176.117 0.025 0.000 1.018 172 I CA 0.154 61.430 61.300 -0.040 0.000 1.260 172 I CB 0.997 38.964 38.000 -0.056 0.000 1.390 172 I HN 0.316 nan 8.210 nan 0.000 0.475 173 G N 4.138 112.962 108.800 0.040 0.000 2.225 173 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 173 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 173 G C 0.601 175.537 174.900 0.061 0.000 1.024 173 G CA 0.831 45.963 45.100 0.054 0.000 0.784 173 G HN 0.766 nan 8.290 nan 0.000 0.507 174 T N -4.350 110.246 114.554 0.069 0.000 2.975 174 T HA 0.484 4.834 4.350 0.000 0.000 0.261 174 T C 2.281 177.032 174.700 0.085 0.000 0.984 174 T CA 1.498 63.647 62.100 0.081 0.000 0.911 174 T CB 0.793 69.724 68.868 0.105 0.000 1.127 174 T HN 2.026 nan 8.240 nan 0.000 0.514 175 G N 1.889 110.741 108.800 0.085 0.000 2.253 175 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 175 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 175 G C 0.304 175.272 174.900 0.114 0.000 0.998 175 G CA 0.100 45.252 45.100 0.087 0.000 0.621 175 G HN 0.577 nan 8.290 nan 0.000 0.524 176 K N 2.098 122.583 120.400 0.142 0.000 2.121 176 K HA 0.409 4.729 4.320 0.000 0.000 0.235 176 K C 0.965 177.715 176.600 0.249 0.000 1.200 176 K CA 0.045 56.452 56.287 0.199 0.000 1.115 176 K CB -0.303 32.340 32.500 0.238 0.000 1.474 176 K HN 0.331 nan 8.250 nan 0.000 0.295 177 V N 2.256 122.297 119.914 0.211 0.000 2.843 177 V HA 0.101 4.221 4.120 0.000 0.000 0.305 177 V C 1.106 177.382 176.094 0.304 0.000 1.065 177 V CA -0.700 61.748 62.300 0.247 0.000 1.116 177 V CB 0.691 32.624 31.823 0.183 0.000 0.968 177 V HN 0.643 nan 8.190 nan 0.000 0.487 178 A N 3.113 126.129 122.820 0.326 0.000 2.327 178 A HA 0.565 4.885 4.320 0.000 0.000 0.255 178 A C 0.771 178.447 177.584 0.153 0.000 1.099 178 A CA 0.289 52.555 52.037 0.382 0.000 0.801 178 A CB 0.110 19.341 19.000 0.386 0.000 1.062 178 A HN 1.197 nan 8.150 nan 0.000 0.496 179 T N -1.528 113.114 114.554 0.147 0.000 2.882 179 T HA 0.403 4.754 4.350 0.000 0.000 0.287 179 T C -1.877 172.813 174.700 -0.016 0.000 1.014 179 T CA -1.306 60.825 62.100 0.052 0.000 1.049 179 T CB 0.802 69.703 68.868 0.055 0.000 1.001 179 T HN 0.354 nan 8.240 nan 0.000 0.525 180 P HA -0.126 nan 4.420 nan 0.000 0.221 180 P C 1.472 178.726 177.300 -0.077 0.000 1.145 180 P CA 1.020 64.061 63.100 -0.098 0.000 0.795 180 P CB 0.041 31.699 31.700 -0.070 0.000 0.775 181 Q N -0.378 119.405 119.800 -0.030 0.000 2.212 181 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 181 Q C 2.079 178.086 176.000 0.011 0.000 0.950 181 Q CA 1.028 56.821 55.803 -0.016 0.000 0.863 181 Q CB -0.819 27.916 28.738 -0.004 0.000 0.944 181 Q HN 0.378 nan 8.270 nan 0.000 0.465 182 Q N 0.774 120.610 119.800 0.060 0.000 2.119 182 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 182 Q C 2.096 178.183 176.000 0.144 0.000 0.972 182 Q CA 1.439 57.328 55.803 0.143 0.000 0.847 182 Q CB -0.086 28.819 28.738 0.278 0.000 0.903 182 Q HN 0.477 nan 8.270 nan 0.000 0.433 183 A N 0.498 123.357 122.820 0.066 0.000 1.872 183 A HA -0.235 4.085 4.320 0.000 0.000 0.214 183 A C 1.991 179.474 177.584 -0.168 0.000 1.187 183 A CA 1.576 53.610 52.037 -0.006 0.000 0.614 183 A CB -0.520 18.316 19.000 -0.273 0.000 0.826 183 A HN 0.281 nan 8.150 nan 0.000 0.442 184 Q N 0.758 120.457 119.800 -0.168 0.000 2.124 184 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 184 Q C 1.915 177.881 176.000 -0.057 0.000 0.977 184 Q CA 2.355 58.070 55.803 -0.146 0.000 0.850 184 Q CB -0.427 28.241 28.738 -0.116 0.000 0.901 184 Q HN 0.819 nan 8.270 nan 0.000 0.429 185 E N -0.687 119.494 120.200 -0.033 0.000 2.072 185 E HA -0.148 4.202 4.350 0.000 0.000 0.190 185 E C 1.862 178.441 176.600 -0.035 0.000 0.982 185 E CA 1.014 57.403 56.400 -0.018 0.000 0.803 185 E CB -0.422 29.277 29.700 -0.001 0.000 0.755 185 E HN 0.343 nan 8.360 nan 0.000 0.453 186 A N 1.939 124.712 122.820 -0.079 0.000 1.865 186 A HA -0.239 4.081 4.320 0.000 0.000 0.217 186 A C 2.060 179.528 177.584 -0.194 0.000 1.191 186 A CA 1.862 53.729 52.037 -0.282 0.000 0.623 186 A CB -1.330 17.218 19.000 -0.754 0.000 0.826 186 A HN 0.504 nan 8.150 nan 0.000 0.444 187 H N -0.823 118.103 119.070 -0.239 0.000 2.319 187 H HA -0.110 4.446 4.556 0.000 0.000 0.299 187 H C 2.567 177.851 175.328 -0.074 0.000 1.092 187 H CA 0.994 56.972 56.048 -0.116 0.000 1.302 187 H CB -0.107 29.628 29.762 -0.044 0.000 1.373 187 H HN 0.577 nan 8.280 nan 0.000 0.497 188 A N 1.340 124.193 122.820 0.055 0.000 1.933 188 A HA -0.147 4.173 4.320 0.000 0.000 0.218 188 A C 2.423 180.015 177.584 0.013 0.000 1.175 188 A CA 1.220 53.269 52.037 0.020 0.000 0.628 188 A CB -0.683 18.318 19.000 0.001 0.000 0.814 188 A HN 0.308 nan 8.150 nan 0.000 0.444 189 L N 0.314 121.535 121.223 -0.004 0.000 2.012 189 L HA -0.191 4.149 4.340 0.000 0.000 0.210 189 L C 2.251 179.141 176.870 0.033 0.000 1.073 189 L CA 2.052 56.894 54.840 0.005 0.000 0.748 189 L CB -0.463 41.581 42.059 -0.025 0.000 0.891 189 L HN 0.466 nan 8.230 nan 0.000 0.431 190 I N -0.728 119.838 120.570 -0.008 0.000 2.118 190 I HA -0.360 3.810 4.170 0.000 0.000 0.241 190 I C 2.770 178.937 176.117 0.083 0.000 1.070 190 I CA 1.825 63.134 61.300 0.015 0.000 1.327 190 I CB -0.538 37.430 38.000 -0.054 0.000 1.034 190 I HN 0.302 nan 8.210 nan 0.000 0.405 191 R N 0.964 121.489 120.500 0.043 0.000 2.105 191 R HA -0.191 4.149 4.340 0.000 0.000 0.239 191 R C 2.648 178.961 176.300 0.021 0.000 1.135 191 R CA 2.036 58.151 56.100 0.026 0.000 0.967 191 R CB -0.167 30.141 30.300 0.013 0.000 0.861 191 R HN 0.544 nan 8.270 nan 0.000 0.442 192 S N -0.859 114.864 115.700 0.039 0.000 2.368 192 S HA -0.198 4.272 4.470 0.000 0.000 0.224 192 S C 1.788 176.421 174.600 0.055 0.000 1.029 192 S CA 0.890 59.106 58.200 0.026 0.000 0.988 192 S CB -0.756 62.458 63.200 0.023 0.000 0.838 192 S HN 0.617 nan 8.310 nan 0.000 0.462 193 W N 2.362 123.620 121.300 -0.069 0.000 2.335 193 W HA -0.145 4.515 4.660 -0.000 0.000 0.311 193 W C 2.116 178.563 176.519 -0.120 0.000 1.213 193 W CA 1.847 59.148 57.345 -0.073 0.000 1.274 193 W CB -0.548 28.882 29.460 -0.050 0.000 1.148 193 W HN 0.131 nan 8.180 nan 0.000 0.498 194 V N 1.173 121.180 119.914 0.156 0.000 2.282 194 V HA -0.417 3.703 4.120 0.000 0.000 0.249 194 V C 2.551 178.480 176.094 -0.274 0.000 1.057 194 V CA 2.658 64.888 62.300 -0.117 0.000 1.032 194 V CB -1.647 30.064 31.823 -0.187 0.000 0.645 194 V HN 0.424 nan 8.190 nan 0.000 0.447 195 S N 0.418 116.009 115.700 -0.183 0.000 2.368 195 S HA -0.218 4.252 4.470 0.000 0.000 0.224 195 S C 2.163 176.632 174.600 -0.217 0.000 1.029 195 S CA 1.709 59.801 58.200 -0.179 0.000 0.988 195 S CB -0.708 62.422 63.200 -0.116 0.000 0.838 195 S HN 0.680 nan 8.310 nan 0.000 0.462 196 S N 1.592 117.146 115.700 -0.244 0.000 2.387 196 S HA 0.045 4.515 4.470 0.000 0.000 0.226 196 S C 1.920 176.294 174.600 -0.377 0.000 1.026 196 S CA 0.981 59.021 58.200 -0.267 0.000 0.972 196 S CB -0.358 62.707 63.200 -0.224 0.000 0.814 196 S HN 0.504 nan 8.310 nan 0.000 0.477 197 K N 0.123 120.163 120.400 -0.600 0.000 2.076 197 K HA 0.266 4.586 4.320 0.000 0.000 0.204 197 K C 1.766 178.070 176.600 -0.494 0.000 1.051 197 K CA 1.354 57.188 56.287 -0.754 0.000 0.949 197 K CB 0.011 31.515 32.500 -1.660 0.000 0.726 197 K HN 0.432 nan 8.250 nan 0.000 0.443 198 I N -1.688 118.607 120.570 -0.459 0.000 3.883 198 I HA 0.278 4.448 4.170 0.000 0.000 0.305 198 I C 0.711 176.665 176.117 -0.271 0.000 1.247 198 I CA 0.307 61.384 61.300 -0.372 0.000 1.350 198 I CB 0.473 38.115 38.000 -0.596 0.000 1.194 198 I HN 0.155 nan 8.210 nan 0.000 0.441 199 G N 0.649 109.297 108.800 -0.254 0.000 2.307 199 G HA2 0.263 4.223 3.960 0.000 0.000 0.348 199 G HA3 0.263 4.223 3.960 0.000 0.000 0.348 199 G C 0.241 175.044 174.900 -0.161 0.000 1.603 199 G CA -0.229 44.766 45.100 -0.174 0.000 0.961 199 G HN 0.103 nan 8.290 nan 0.000 0.686 200 A N 0.607 123.357 122.820 -0.116 0.000 1.969 200 A HA 0.104 4.424 4.320 0.000 0.000 0.218 200 A C 2.161 179.698 177.584 -0.079 0.000 1.169 200 A CA 2.405 54.386 52.037 -0.094 0.000 0.635 200 A CB -0.453 18.506 19.000 -0.069 0.000 0.810 200 A HN 1.083 nan 8.150 nan 0.000 0.445 201 D N 0.596 120.953 120.400 -0.072 0.000 2.092 201 D HA -0.155 4.485 4.640 0.000 0.000 0.193 201 D C 1.812 178.082 176.300 -0.050 0.000 0.994 201 D CA 1.899 55.870 54.000 -0.049 0.000 0.828 201 D CB -1.208 39.569 40.800 -0.039 0.000 0.963 201 D HN 0.249 nan 8.370 nan 0.000 0.450 202 V N 1.739 121.601 119.914 -0.085 0.000 2.295 202 V HA -0.196 3.924 4.120 0.000 0.000 0.246 202 V C 2.978 179.006 176.094 -0.110 0.000 1.049 202 V CA 1.999 64.235 62.300 -0.105 0.000 1.024 202 V CB -1.210 30.481 31.823 -0.220 0.000 0.648 202 V HN 0.400 nan 8.190 nan 0.000 0.447 203 A N 0.684 123.420 122.820 -0.140 0.000 1.986 203 A HA -0.144 4.176 4.320 0.000 0.000 0.220 203 A C 2.344 179.900 177.584 -0.046 0.000 1.171 203 A CA 2.116 54.089 52.037 -0.106 0.000 0.640 203 A CB -1.084 17.852 19.000 -0.107 0.000 0.811 203 A HN 0.572 nan 8.150 nan 0.000 0.451 204 G N -1.488 107.290 108.800 -0.037 0.000 2.494 204 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 204 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 204 G C 1.306 176.211 174.900 0.008 0.000 1.140 204 G CA 0.708 45.800 45.100 -0.013 0.000 0.801 204 G HN 0.398 nan 8.290 nan 0.000 0.536 205 E N -0.465 119.745 120.200 0.016 0.000 2.442 205 E HA 0.120 4.470 4.350 0.000 0.000 0.195 205 E C 0.725 177.362 176.600 0.062 0.000 1.030 205 E CA -0.476 55.948 56.400 0.040 0.000 0.869 205 E CB -0.026 29.701 29.700 0.046 0.000 0.857 205 E HN 0.328 nan 8.360 nan 0.000 0.505 206 L N 2.194 123.453 121.223 0.060 0.000 2.477 206 L HA 0.082 4.422 4.340 0.000 0.000 0.272 206 L C -0.375 176.546 176.870 0.085 0.000 1.157 206 L CA 0.069 54.963 54.840 0.090 0.000 0.889 206 L CB 0.369 42.479 42.059 0.086 0.000 1.158 206 L HN -0.266 nan 8.230 nan 0.000 0.473 207 R N 6.074 126.634 120.500 0.100 0.000 2.216 207 R HA 0.486 4.826 4.340 0.000 0.000 0.332 207 R C -0.808 175.540 176.300 0.080 0.000 1.056 207 R CA 0.038 56.196 56.100 0.096 0.000 0.901 207 R CB 0.300 30.668 30.300 0.114 0.000 1.039 207 R HN 0.616 nan 8.270 nan 0.000 0.456 208 I N 5.079 125.688 120.570 0.064 0.000 2.359 208 I HA 0.283 4.453 4.170 0.000 0.000 0.284 208 I C -0.383 175.768 176.117 0.057 0.000 1.018 208 I CA -0.519 60.777 61.300 -0.007 0.000 1.173 208 I CB 0.745 38.681 38.000 -0.106 0.000 1.326 208 I HN 0.258 nan 8.210 nan 0.000 0.462 209 L N 5.848 127.088 121.223 0.028 0.000 2.307 209 L HA 0.432 4.772 4.340 0.000 0.000 0.282 209 L C -0.543 176.433 176.870 0.175 0.000 1.051 209 L CA -0.889 54.004 54.840 0.089 0.000 0.804 209 L CB 0.930 43.022 42.059 0.056 0.000 1.197 209 L HN 0.470 nan 8.230 nan 0.000 0.431 210 Y N 1.505 121.919 120.300 0.190 0.000 2.310 210 Y HA 0.644 5.194 4.550 -0.000 0.000 0.326 210 Y C 0.217 176.229 175.900 0.188 0.000 1.151 210 Y CA -0.478 57.804 58.100 0.303 0.000 1.195 210 Y CB 1.707 40.304 38.460 0.228 0.000 1.210 210 Y HN 0.557 nan 8.280 nan 0.000 0.483 211 G N 1.822 110.067 108.800 -0.925 0.000 2.591 211 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 211 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 211 G C -0.787 173.506 174.900 -1.012 0.000 1.334 211 G CA -0.612 44.068 45.100 -0.701 0.000 0.981 211 G HN 1.401 nan 8.290 nan 0.000 0.491 212 G N 0.053 108.574 108.800 -0.465 0.000 2.951 212 G HA2 0.393 4.353 3.960 0.000 0.000 0.508 212 G HA3 0.393 4.353 3.960 0.000 0.000 0.508 212 G C 0.257 175.192 174.900 0.058 0.000 1.203 212 G CA 0.086 45.034 45.100 -0.253 0.000 1.209 212 G HN 1.797 nan 8.290 nan 0.000 0.552 213 S N -1.525 114.214 115.700 0.065 0.000 3.550 213 S HA -0.204 4.266 4.470 0.000 0.000 0.372 213 S C 0.902 175.605 174.600 0.171 0.000 0.966 213 S CA 0.827 59.096 58.200 0.116 0.000 1.229 213 S CB -1.162 62.110 63.200 0.120 0.000 0.917 213 S HN 1.745 nan 8.310 nan 0.000 0.496 214 V N 2.386 122.407 119.914 0.179 0.000 2.583 214 V HA 0.544 4.664 4.120 0.000 0.000 0.287 214 V C 0.501 176.621 176.094 0.043 0.000 1.051 214 V CA -0.296 62.088 62.300 0.140 0.000 1.010 214 V CB 1.265 33.174 31.823 0.142 0.000 0.988 214 V HN 0.811 nan 8.190 nan 0.000 0.478 215 N N 2.761 121.455 118.700 -0.010 0.000 2.831 215 N HA 0.493 5.233 4.740 0.000 0.000 0.276 215 N C 0.998 176.475 175.510 -0.055 0.000 1.416 215 N CA -0.176 52.871 53.050 -0.004 0.000 0.799 215 N CB 0.991 39.495 38.487 0.028 0.000 1.554 215 N HN 0.427 nan 8.380 nan 0.000 0.541 216 G N -0.030 108.757 108.800 -0.021 0.000 2.505 216 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 216 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 216 G C 1.120 175.993 174.900 -0.046 0.000 1.145 216 G CA 0.952 46.032 45.100 -0.034 0.000 0.761 216 G HN 0.589 nan 8.290 nan 0.000 0.571 217 K N 0.995 121.381 120.400 -0.023 0.000 1.991 217 K HA -0.113 4.207 4.320 0.000 0.000 0.207 217 K C 2.418 179.009 176.600 -0.016 0.000 1.045 217 K CA 1.546 57.825 56.287 -0.013 0.000 0.937 217 K CB -0.252 32.251 32.500 0.004 0.000 0.720 217 K HN 0.472 nan 8.250 nan 0.000 0.438 218 N N 0.386 119.077 118.700 -0.015 0.000 2.494 218 N HA -0.041 4.699 4.740 0.000 0.000 0.182 218 N C 1.276 176.773 175.510 -0.023 0.000 1.076 218 N CA 0.992 54.039 53.050 -0.006 0.000 0.908 218 N CB -0.158 38.340 38.487 0.019 0.000 0.967 218 N HN 0.097 nan 8.380 nan 0.000 0.449 219 A N 0.875 123.630 122.820 -0.109 0.000 2.015 219 A HA -0.059 4.261 4.320 0.000 0.000 0.219 219 A C 2.235 179.856 177.584 0.062 0.000 1.163 219 A CA 0.768 52.686 52.037 -0.199 0.000 0.646 219 A CB -0.599 17.993 19.000 -0.681 0.000 0.806 219 A HN 0.278 nan 8.150 nan 0.000 0.448 220 R N -0.351 120.173 120.500 0.040 0.000 2.092 220 R HA -0.096 4.244 4.340 0.000 0.000 0.231 220 R C 1.740 178.119 176.300 0.132 0.000 1.119 220 R CA 2.036 58.196 56.100 0.099 0.000 0.970 220 R CB -0.683 29.639 30.300 0.037 0.000 0.864 220 R HN 0.434 nan 8.270 nan 0.000 0.440 221 T N 1.571 116.174 114.554 0.083 0.000 2.896 221 T HA 0.013 4.363 4.350 0.000 0.000 0.263 221 T C 1.899 176.629 174.700 0.051 0.000 1.050 221 T CA 0.782 62.912 62.100 0.051 0.000 1.140 221 T CB -0.020 68.862 68.868 0.023 0.000 0.877 221 T HN 0.139 nan 8.240 nan 0.000 0.457 222 L N -0.229 121.057 121.223 0.105 0.000 2.017 222 L HA -0.112 4.228 4.340 0.000 0.000 0.208 222 L C 2.330 179.258 176.870 0.097 0.000 1.073 222 L CA 1.560 56.456 54.840 0.093 0.000 0.745 222 L CB -0.507 41.702 42.059 0.250 0.000 0.894 222 L HN 0.261 nan 8.230 nan 0.000 0.432 223 Y N 0.694 121.108 120.300 0.188 0.000 2.256 223 Y HA -0.297 4.254 4.550 0.000 0.000 0.288 223 Y C 2.656 178.568 175.900 0.020 0.000 1.155 223 Y CA 1.546 59.718 58.100 0.120 0.000 1.203 223 Y CB -0.217 38.389 38.460 0.242 0.000 0.980 223 Y HN 0.228 nan 8.280 nan 0.000 0.530 224 Q N -0.220 119.534 119.800 -0.076 0.000 2.124 224 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 224 Q C 0.503 176.397 176.000 -0.176 0.000 0.977 224 Q CA 0.705 56.441 55.803 -0.113 0.000 0.850 224 Q CB -0.171 28.552 28.738 -0.024 0.000 0.901 224 Q HN 0.397 nan 8.270 nan 0.000 0.429 225 Q N 0.617 120.311 119.800 -0.176 0.000 2.326 225 Q HA -0.107 4.233 4.340 0.000 0.000 0.314 225 Q C 0.743 176.618 176.000 -0.209 0.000 1.091 225 Q CA 0.664 56.359 55.803 -0.179 0.000 0.974 225 Q CB 0.367 28.984 28.738 -0.202 0.000 1.220 225 Q HN 0.188 nan 8.270 nan 0.000 0.398 226 R N 1.736 122.148 120.500 -0.147 0.000 2.096 226 R HA -0.125 4.215 4.340 0.000 0.000 0.235 226 R C 0.541 176.772 176.300 -0.114 0.000 1.127 226 R CA 1.519 57.544 56.100 -0.126 0.000 0.968 226 R CB 0.343 30.595 30.300 -0.081 0.000 0.861 226 R HN 0.591 nan 8.270 nan 0.000 0.440 227 D N -0.532 119.813 120.400 -0.092 0.000 2.340 227 D HA 0.047 4.687 4.640 0.000 0.000 0.217 227 D C -0.578 175.759 176.300 0.062 0.000 1.081 227 D CA 0.197 54.191 54.000 -0.009 0.000 0.842 227 D CB 0.716 41.543 40.800 0.045 0.000 0.934 227 D HN -0.016 nan 8.370 nan 0.000 0.511 228 V N 1.632 121.477 119.914 -0.116 0.000 2.406 228 V HA 0.165 4.285 4.120 0.000 0.000 0.272 228 V C 0.530 176.539 176.094 -0.141 0.000 1.043 228 V CA -0.355 61.863 62.300 -0.136 0.000 0.915 228 V CB 1.200 32.830 31.823 -0.323 0.000 0.988 228 V HN -0.009 nan 8.190 nan 0.000 0.466 229 N N 3.174 121.895 118.700 0.035 0.000 2.235 229 N HA 0.533 5.273 4.740 0.000 0.000 0.231 229 N C 0.363 175.992 175.510 0.198 0.000 1.177 229 N CA 0.343 53.474 53.050 0.134 0.000 0.874 229 N CB 1.228 39.784 38.487 0.114 0.000 1.097 229 N HN 0.949 nan 8.380 nan 0.000 0.518 230 G N 0.020 108.821 108.800 0.002 0.000 2.357 230 G HA2 0.181 4.141 3.960 0.000 0.000 0.289 230 G HA3 0.181 4.141 3.960 0.000 0.000 0.289 230 G C -2.011 172.534 174.900 -0.592 0.000 1.302 230 G CA -1.026 43.966 45.100 -0.179 0.000 0.936 230 G HN 0.016 nan 8.290 nan 0.000 0.513 231 F N -1.038 119.014 119.950 0.170 0.000 2.613 231 F HA 0.727 5.254 4.527 -0.000 0.000 0.310 231 F C -0.363 175.510 175.800 0.122 0.000 1.085 231 F CA -0.810 57.296 58.000 0.177 0.000 0.945 231 F CB 2.338 41.443 39.000 0.175 0.000 1.298 231 F HN 0.496 nan 8.300 nan 0.000 0.455 232 L N 3.565 124.942 121.223 0.257 0.000 2.316 232 L HA 0.779 5.119 4.340 0.000 0.000 0.280 232 L C -1.308 175.660 176.870 0.163 0.000 1.006 232 L CA -0.507 54.426 54.840 0.154 0.000 0.836 232 L CB 1.048 43.146 42.059 0.065 0.000 1.221 232 L HN 0.377 nan 8.230 nan 0.000 0.418 233 V N 5.096 125.112 119.914 0.170 0.000 2.547 233 V HA 0.767 4.887 4.120 0.000 0.000 0.299 233 V C 0.737 176.881 176.094 0.084 0.000 1.040 233 V CA 0.069 62.461 62.300 0.153 0.000 0.913 233 V CB 0.983 32.946 31.823 0.234 0.000 0.992 233 V HN 0.839 nan 8.190 nan 0.000 0.449 234 G N 2.376 111.226 108.800 0.083 0.000 2.992 234 G HA2 0.337 4.298 3.960 0.000 0.000 0.195 234 G HA3 0.337 4.298 3.960 0.000 0.000 0.195 234 G C 1.348 176.298 174.900 0.083 0.000 2.032 234 G CA 0.471 45.613 45.100 0.070 0.000 0.831 234 G HN 0.943 nan 8.290 nan 0.000 0.647 235 G N 0.710 109.553 108.800 0.072 0.000 2.475 235 G HA2 0.052 4.012 3.960 0.000 0.000 0.220 235 G HA3 0.052 4.012 3.960 0.000 0.000 0.220 235 G C 1.780 176.726 174.900 0.078 0.000 1.125 235 G CA 1.699 46.839 45.100 0.065 0.000 0.755 235 G HN 0.844 nan 8.290 nan 0.000 0.565 236 A N 0.808 123.689 122.820 0.101 0.000 2.206 236 A HA 0.233 4.553 4.320 0.000 0.000 0.211 236 A C 2.477 180.174 177.584 0.188 0.000 1.158 236 A CA 1.656 53.772 52.037 0.131 0.000 0.761 236 A CB -0.318 18.763 19.000 0.134 0.000 0.801 236 A HN 0.645 nan 8.150 nan 0.000 0.473 237 S N -0.731 115.058 115.700 0.149 0.000 2.527 237 S HA 0.137 4.607 4.470 0.000 0.000 0.222 237 S C 1.270 176.040 174.600 0.283 0.000 0.985 237 S CA 0.374 58.625 58.200 0.085 0.000 0.921 237 S CB -0.400 62.720 63.200 -0.132 0.000 0.772 237 S HN 0.432 nan 8.310 nan 0.000 0.529 238 L N 0.438 121.742 121.223 0.135 0.000 2.611 238 L HA 0.345 4.685 4.340 0.000 0.000 0.229 238 L C 0.298 177.159 176.870 -0.014 0.000 1.137 238 L CA 0.128 54.931 54.840 -0.061 0.000 0.901 238 L CB -0.078 41.906 42.059 -0.125 0.000 1.098 238 L HN 0.197 nan 8.230 nan 0.000 0.456 239 K N -0.742 119.724 120.400 0.111 0.000 2.340 239 K HA 0.378 4.699 4.320 0.000 0.000 0.244 239 K C -1.939 174.796 176.600 0.225 0.000 0.973 239 K CA -1.914 54.444 56.287 0.119 0.000 0.828 239 K CB 1.377 33.936 32.500 0.098 0.000 1.226 239 K HN -0.411 nan 8.250 nan 0.000 0.437 240 P HA -0.228 nan 4.420 nan 0.000 0.219 240 P C 0.534 177.966 177.300 0.220 0.000 1.146 240 P CA 1.254 64.473 63.100 0.198 0.000 0.808 240 P CB 0.073 31.842 31.700 0.115 0.000 0.779 241 E N -1.116 119.190 120.200 0.176 0.000 2.219 241 E HA -0.249 4.101 4.350 0.000 0.000 0.198 241 E C 1.712 178.422 176.600 0.183 0.000 0.998 241 E CA 0.737 57.222 56.400 0.142 0.000 0.818 241 E CB -1.359 28.399 29.700 0.098 0.000 0.741 241 E HN 0.173 nan 8.360 nan 0.000 0.477 242 F N 2.074 122.096 119.950 0.122 0.000 2.236 242 F HA -0.195 4.332 4.527 -0.000 0.000 0.302 242 F C 2.002 177.814 175.800 0.019 0.000 1.073 242 F CA 0.896 58.949 58.000 0.088 0.000 1.336 242 F CB -0.172 38.948 39.000 0.200 0.000 1.040 242 F HN -0.142 nan 8.300 nan 0.000 0.507 243 V N 0.404 120.342 119.914 0.039 0.000 2.343 243 V HA -0.301 3.819 4.120 0.000 0.000 0.247 243 V C 2.118 178.140 176.094 -0.121 0.000 1.051 243 V CA 2.254 64.522 62.300 -0.054 0.000 1.036 243 V CB -0.640 31.253 31.823 0.118 0.000 0.654 243 V HN 0.256 nan 8.190 nan 0.000 0.451 244 D N 0.011 120.373 120.400 -0.064 0.000 2.117 244 D HA -0.146 4.494 4.640 0.000 0.000 0.197 244 D C 2.029 178.231 176.300 -0.163 0.000 0.987 244 D CA 1.390 55.341 54.000 -0.081 0.000 0.829 244 D CB -0.241 40.537 40.800 -0.036 0.000 0.961 244 D HN 0.419 nan 8.370 nan 0.000 0.460 245 I N 0.767 121.196 120.570 -0.235 0.000 2.179 245 I HA -0.242 3.928 4.170 0.000 0.000 0.242 245 I C 2.451 178.344 176.117 -0.373 0.000 1.088 245 I CA 0.816 61.907 61.300 -0.348 0.000 1.357 245 I CB -0.203 37.606 38.000 -0.319 0.000 1.051 245 I HN -0.075 nan 8.210 nan 0.000 0.409 246 I N 0.573 120.836 120.570 -0.511 0.000 2.208 246 I HA -0.322 3.848 4.170 0.000 0.000 0.245 246 I C 2.463 178.484 176.117 -0.161 0.000 1.097 246 I CA 1.599 62.639 61.300 -0.434 0.000 1.363 246 I CB -0.371 37.283 38.000 -0.576 0.000 1.051 246 I HN 0.154 nan 8.210 nan 0.000 0.413 247 K N 0.740 121.060 120.400 -0.133 0.000 2.097 247 K HA -0.083 4.237 4.320 0.000 0.000 0.206 247 K C 2.057 178.568 176.600 -0.149 0.000 1.049 247 K CA 1.262 57.512 56.287 -0.061 0.000 0.933 247 K CB -0.256 32.209 32.500 -0.058 0.000 0.717 247 K HN 0.304 nan 8.250 nan 0.000 0.442 248 A N 1.214 123.944 122.820 -0.149 0.000 2.272 248 A HA -0.116 4.204 4.320 0.000 0.000 0.213 248 A C 1.782 179.224 177.584 -0.237 0.000 1.183 248 A CA 1.740 53.703 52.037 -0.125 0.000 0.719 248 A CB -0.846 18.098 19.000 -0.094 0.000 0.771 248 A HN 0.455 nan 8.150 nan 0.000 0.484 249 T N -3.320 111.014 114.554 -0.367 0.000 3.122 249 T HA 0.245 4.595 4.350 0.000 0.000 0.250 249 T C 0.715 175.024 174.700 -0.651 0.000 1.067 249 T CA -0.148 61.471 62.100 -0.801 0.000 0.966 249 T CB -0.149 68.401 68.868 -0.530 0.000 1.002 249 T HN 0.520 nan 8.240 nan 0.000 0.542 250 Q N 0.000 119.427 119.800 -0.622 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.455 55.803 -0.579 0.000 1.022 250 Q CB 0.000 28.472 28.738 -0.444 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481