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 3bpf_1_D DATA FIRST_RESID 2 DATA SEQUENCE MNYEEVIKKY XXXXXXXXAA YDWRLHSGVT PVKDQKNcGS CWAFSSIGSV DATA SEQUENCE ESQYAIRKNK LITLSEQELV DcSFKNYGcN GGLINNAFED MIELGGIcPD DATA SEQUENCE GDYPYVSDAP NLcNIDRcTE KYGIKNYLSV PDNKLKEALR FLGPISISVA DATA SEQUENCE VSDDFAFYKE GIFDGEcGDQ LNHAVMLVGF XXXXXXXXXX XXXXXXXYYI DATA SEQUENCE IKNSWGQQWG ERGFINIETD ESGLMRKcGL GTDAFIPLIE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.275 176.300 -0.042 0.000 1.140 2 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 2 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 3 N N 1.470 120.124 118.700 -0.077 0.000 2.458 3 N HA 0.157 4.895 4.740 -0.003 0.000 0.270 3 N C 0.484 175.921 175.510 -0.122 0.000 1.102 3 N CA 0.023 52.981 53.050 -0.153 0.000 0.967 3 N CB 0.862 39.219 38.487 -0.218 0.000 1.078 3 N HN 0.431 nan 8.380 nan 0.000 0.471 4 Y N 3.192 123.484 120.300 -0.012 0.000 2.133 4 Y HA -0.116 4.433 4.550 -0.003 0.000 0.287 4 Y C 2.153 178.050 175.900 -0.006 0.000 1.134 4 Y CA 1.448 59.545 58.100 -0.005 0.000 1.133 4 Y CB -0.675 37.780 38.460 -0.009 0.000 0.987 4 Y HN 0.652 nan 8.280 nan 0.000 0.502 5 E N 0.895 120.969 120.200 -0.209 0.000 2.153 5 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 5 E C 2.005 178.556 176.600 -0.081 0.000 0.988 5 E CA 1.404 57.764 56.400 -0.068 0.000 0.811 5 E CB -0.451 29.163 29.700 -0.143 0.000 0.746 5 E HN 0.763 nan 8.360 nan 0.000 0.466 6 E N 0.946 121.067 120.200 -0.132 0.000 2.152 6 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 6 E C 2.046 178.602 176.600 -0.074 0.000 0.983 6 E CA 0.862 57.198 56.400 -0.106 0.000 0.818 6 E CB 0.235 29.863 29.700 -0.120 0.000 0.758 6 E HN 0.193 nan 8.360 nan 0.000 0.467 7 V N 2.247 122.149 119.914 -0.021 0.000 2.270 7 V HA -0.264 3.854 4.120 -0.003 0.000 0.245 7 V C 2.490 178.654 176.094 0.116 0.000 1.043 7 V CA 1.943 64.271 62.300 0.047 0.000 1.014 7 V CB -0.620 31.262 31.823 0.099 0.000 0.645 7 V HN 0.493 nan 8.190 nan 0.000 0.447 8 I N -1.495 119.147 120.570 0.120 0.000 2.361 8 I HA -0.199 3.969 4.170 -0.003 0.000 0.251 8 I C 2.176 178.330 176.117 0.062 0.000 1.133 8 I CA 1.782 63.174 61.300 0.153 0.000 1.413 8 I CB -0.640 37.404 38.000 0.073 0.000 1.073 8 I HN 0.177 nan 8.210 nan 0.000 0.424 9 K N 1.387 121.763 120.400 -0.040 0.000 2.504 9 K HA 0.024 4.342 4.320 -0.003 0.000 0.195 9 K C 1.274 177.760 176.600 -0.190 0.000 1.036 9 K CA 0.506 56.733 56.287 -0.101 0.000 0.984 9 K CB 0.012 32.459 32.500 -0.088 0.000 0.788 9 K HN 0.393 nan 8.250 nan 0.000 0.488 10 K N 0.225 120.409 120.400 -0.359 0.000 2.546 10 K HA 0.038 4.356 4.320 -0.003 0.000 0.198 10 K C -0.649 175.425 176.600 -0.878 0.000 1.028 10 K CA 0.350 56.263 56.287 -0.623 0.000 1.150 10 K CB 0.217 32.268 32.500 -0.748 0.000 0.876 10 K HN 0.029 nan 8.250 nan 0.000 0.508 21 A N -0.481 121.941 122.820 -0.664 0.000 2.601 21 A HA 0.531 4.849 4.320 -0.003 0.000 0.292 21 A C -1.120 176.202 177.584 -0.436 0.000 1.284 21 A CA -0.120 51.451 52.037 -0.777 0.000 0.893 21 A CB -0.654 18.060 19.000 -0.476 0.000 1.440 21 A HN 1.156 nan 8.150 nan 0.000 0.510 22 Y N 1.232 121.287 120.300 -0.409 0.000 2.310 22 Y HA 0.556 5.104 4.550 -0.003 0.000 0.326 22 Y C -0.069 175.874 175.900 0.072 0.000 1.151 22 Y CA 0.448 58.520 58.100 -0.048 0.000 1.195 22 Y CB 1.126 39.633 38.460 0.078 0.000 1.210 22 Y HN 0.631 nan 8.280 nan 0.000 0.483 23 D N 3.349 123.680 120.400 -0.114 0.000 2.890 23 D HA 0.080 4.718 4.640 -0.003 0.000 0.233 23 D C -0.823 175.467 176.300 -0.015 0.000 1.306 23 D CA -0.604 53.427 54.000 0.052 0.000 0.929 23 D CB 0.426 41.189 40.800 -0.061 0.000 1.512 23 D HN 0.620 nan 8.370 nan 0.000 0.568 24 W N 2.838 124.277 121.300 0.230 0.000 2.595 24 W HA 0.124 4.782 4.660 -0.003 0.000 0.257 24 W C 2.089 178.655 176.519 0.079 0.000 1.267 24 W CA -0.040 57.449 57.345 0.240 0.000 1.300 24 W CB 0.222 29.825 29.460 0.239 0.000 1.120 24 W HN 0.369 nan 8.180 nan 0.000 0.618 25 R N 0.186 120.793 120.500 0.178 0.000 2.096 25 R HA -0.202 4.136 4.340 -0.003 0.000 0.240 25 R C 1.983 178.245 176.300 -0.064 0.000 1.139 25 R CA 1.753 57.875 56.100 0.036 0.000 0.952 25 R CB -1.064 29.170 30.300 -0.110 0.000 0.854 25 R HN 0.269 nan 8.270 nan 0.000 0.436 26 L N -0.507 120.573 121.223 -0.239 0.000 2.042 26 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 26 L C 0.688 177.248 176.870 -0.517 0.000 1.076 26 L CA 1.359 55.908 54.840 -0.484 0.000 0.749 26 L CB -0.311 41.255 42.059 -0.822 0.000 0.893 26 L HN 0.321 nan 8.230 nan 0.000 0.432 27 H N -1.634 117.365 119.070 -0.118 0.000 2.375 27 H HA 0.209 4.763 4.556 -0.003 0.000 0.230 27 H C 0.648 176.065 175.328 0.149 0.000 1.511 27 H CA -0.010 55.991 56.048 -0.077 0.000 1.215 27 H CB 0.668 30.260 29.762 -0.284 0.000 1.580 27 H HN 0.061 nan 8.280 nan 0.000 0.537 28 S N -0.119 115.708 115.700 0.213 0.000 3.587 28 S HA -0.220 4.248 4.470 -0.003 0.000 0.337 28 S C 1.553 176.348 174.600 0.324 0.000 1.119 28 S CA 0.719 59.057 58.200 0.230 0.000 0.976 28 S CB -1.137 62.183 63.200 0.201 0.000 0.922 28 S HN 0.921 nan 8.310 nan 0.000 0.503 29 G N -0.099 108.961 108.800 0.432 0.000 2.726 29 G HA2 0.346 4.304 3.960 -0.003 0.000 0.221 29 G HA3 0.346 4.304 3.960 -0.003 0.000 0.221 29 G C 0.566 175.589 174.900 0.204 0.000 1.327 29 G CA 0.469 45.821 45.100 0.420 0.000 0.884 29 G HN 0.804 nan 8.290 nan 0.000 0.581 30 V N 1.931 121.987 119.914 0.236 0.000 3.139 30 V HA 0.426 4.544 4.120 -0.003 0.000 0.307 30 V C 0.558 176.744 176.094 0.154 0.000 1.095 30 V CA 0.455 62.872 62.300 0.194 0.000 1.160 30 V CB 1.340 33.328 31.823 0.275 0.000 1.003 30 V HN 0.609 nan 8.190 nan 0.000 0.489 31 T N 4.541 119.173 114.554 0.130 0.000 2.918 31 T HA 0.553 4.901 4.350 -0.003 0.000 0.286 31 T C -2.813 171.953 174.700 0.109 0.000 1.026 31 T CA -1.875 60.281 62.100 0.093 0.000 1.031 31 T CB 1.398 70.290 68.868 0.040 0.000 1.046 31 T HN 0.643 nan 8.240 nan 0.000 0.479 32 P HA 0.078 nan 4.420 nan 0.000 0.260 32 P C 0.564 177.890 177.300 0.044 0.000 1.207 32 P CA -0.279 62.877 63.100 0.093 0.000 0.780 32 P CB 0.020 31.762 31.700 0.070 0.000 0.789 33 V N 4.866 124.789 119.914 0.015 0.000 2.832 33 V HA -0.153 3.965 4.120 -0.003 0.000 0.299 33 V C 0.421 176.472 176.094 -0.072 0.000 1.201 33 V CA 0.895 63.135 62.300 -0.100 0.000 1.325 33 V CB -0.313 31.376 31.823 -0.224 0.000 0.871 33 V HN 0.521 nan 8.190 nan 0.000 0.509 34 K N 4.143 124.470 120.400 -0.122 0.000 2.280 34 K HA 0.489 4.807 4.320 -0.003 0.000 0.234 34 K C -1.104 175.323 176.600 -0.288 0.000 1.028 34 K CA -0.919 55.296 56.287 -0.120 0.000 0.882 34 K CB 1.069 33.580 32.500 0.018 0.000 1.194 34 K HN 0.685 nan 8.250 nan 0.000 0.458 35 D N 1.687 121.920 120.400 -0.278 0.000 2.454 35 D HA 0.039 4.677 4.640 -0.003 0.000 0.225 35 D C 0.704 176.668 176.300 -0.560 0.000 1.081 35 D CA 0.046 53.863 54.000 -0.305 0.000 0.864 35 D CB 1.322 42.075 40.800 -0.078 0.000 1.040 35 D HN 0.536 nan 8.370 nan 0.000 0.517 36 Q N 3.545 122.801 119.800 -0.906 0.000 2.197 36 Q HA -0.258 4.080 4.340 -0.003 0.000 0.211 36 Q C 0.122 176.113 176.000 -0.015 0.000 0.993 36 Q CA 1.585 56.941 55.803 -0.745 0.000 0.883 36 Q CB 0.104 28.596 28.738 -0.409 0.000 0.916 36 Q HN 0.488 nan 8.270 nan 0.000 0.418 37 K N -1.180 119.231 120.400 0.018 0.000 1.682 37 K HA -0.284 4.034 4.320 -0.003 0.000 0.585 37 K C -0.497 176.156 176.600 0.088 0.000 1.828 37 K CA 1.018 57.363 56.287 0.096 0.000 0.967 37 K CB -0.972 31.653 32.500 0.209 0.000 1.624 37 K HN 0.305 nan 8.250 nan 0.000 0.656 38 N N 0.296 119.040 118.700 0.073 0.000 2.555 38 N HA 0.304 5.042 4.740 -0.003 0.000 0.244 38 N C -1.437 174.126 175.510 0.089 0.000 1.114 38 N CA 0.119 53.199 53.050 0.050 0.000 0.963 38 N CB 0.308 38.806 38.487 0.017 0.000 1.276 38 N HN 0.524 nan 8.380 nan 0.000 0.510 39 c N 2.860 121.539 118.600 0.131 0.000 3.102 39 c HA 0.359 4.927 4.570 -0.003 0.000 0.386 39 c C 0.839 175.053 174.090 0.207 0.000 1.065 39 c CA -0.904 55.526 56.329 0.168 0.000 1.299 39 c CB -0.755 41.877 42.510 0.205 0.000 1.660 39 c HN 0.709 nan 8.230 nan 0.000 0.517 40 G N 4.460 113.371 108.800 0.185 0.000 2.800 40 G HA2 0.302 4.260 3.960 -0.003 0.000 0.268 40 G HA3 0.302 4.260 3.960 -0.003 0.000 0.268 40 G C 0.826 175.892 174.900 0.277 0.000 0.707 40 G CA 0.708 45.934 45.100 0.211 0.000 2.070 40 G HN 1.710 nan 8.290 nan 0.000 0.579 41 S N -0.945 114.877 115.700 0.204 0.000 2.525 41 S HA 0.079 4.547 4.470 -0.003 0.000 0.242 41 S C 1.781 176.239 174.600 -0.236 0.000 1.164 41 S CA -0.042 58.142 58.200 -0.026 0.000 1.154 41 S CB -0.688 62.517 63.200 0.008 0.000 0.875 41 S HN 0.643 nan 8.310 nan 0.000 0.482 42 C N 0.430 119.678 119.300 -0.086 0.000 2.432 42 C HA -0.045 4.413 4.460 -0.003 0.000 0.277 42 C C 2.786 177.614 174.990 -0.270 0.000 1.249 42 C CA 0.699 59.577 59.018 -0.232 0.000 1.725 42 C CB -2.072 25.380 27.740 -0.479 0.000 2.028 42 C HN 0.910 nan 8.230 nan 0.000 0.477 43 W N 3.100 124.308 121.300 -0.154 0.000 2.292 43 W HA -0.192 4.466 4.660 -0.004 0.000 0.304 43 W C 2.181 178.567 176.519 -0.222 0.000 1.228 43 W CA 1.872 59.101 57.345 -0.193 0.000 1.241 43 W CB -1.637 27.726 29.460 -0.162 0.000 1.142 43 W HN 0.508 nan 8.180 nan 0.000 0.520 44 A N 1.121 123.131 122.820 -1.350 0.000 1.841 44 A HA -0.097 4.221 4.320 -0.003 0.000 0.214 44 A C 1.965 179.108 177.584 -0.735 0.000 1.195 44 A CA 1.830 53.100 52.037 -1.278 0.000 0.611 44 A CB -1.514 16.527 19.000 -1.598 0.000 0.835 44 A HN 0.230 nan 8.150 nan 0.000 0.443 45 F N 0.141 119.744 119.950 -0.580 0.000 2.134 45 F HA -0.146 4.379 4.527 -0.003 0.000 0.299 45 F C 3.024 178.619 175.800 -0.341 0.000 1.097 45 F CA 1.626 59.367 58.000 -0.431 0.000 1.264 45 F CB -0.446 38.290 39.000 -0.439 0.000 1.001 45 F HN 0.263 nan 8.300 nan 0.000 0.479 46 S N -0.257 115.345 115.700 -0.163 0.000 2.370 46 S HA -0.204 4.264 4.470 -0.003 0.000 0.226 46 S C 2.316 176.830 174.600 -0.145 0.000 1.033 46 S CA 1.860 59.962 58.200 -0.163 0.000 1.011 46 S CB -0.597 62.491 63.200 -0.187 0.000 0.852 46 S HN 0.467 nan 8.310 nan 0.000 0.457 47 S N 1.719 117.271 115.700 -0.246 0.000 2.336 47 S HA 0.072 4.540 4.470 -0.003 0.000 0.216 47 S C 1.882 176.416 174.600 -0.109 0.000 1.032 47 S CA 0.847 58.847 58.200 -0.333 0.000 0.973 47 S CB -0.783 61.970 63.200 -0.746 0.000 0.888 47 S HN 0.458 nan 8.310 nan 0.000 0.455 48 I N 3.208 123.659 120.570 -0.199 0.000 2.335 48 I HA -0.105 4.063 4.170 -0.003 0.000 0.251 48 I C 2.664 178.721 176.117 -0.100 0.000 1.129 48 I CA 1.324 62.529 61.300 -0.158 0.000 1.402 48 I CB -2.258 35.569 38.000 -0.289 0.000 1.069 48 I HN 0.497 nan 8.210 nan 0.000 0.424 49 G N 0.549 109.293 108.800 -0.094 0.000 2.552 49 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 49 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 49 G C 1.758 176.657 174.900 -0.002 0.000 1.240 49 G CA 1.071 46.144 45.100 -0.046 0.000 0.796 49 G HN 0.378 nan 8.290 nan 0.000 0.568 50 S N 0.036 115.760 115.700 0.040 0.000 2.400 50 S HA -0.236 4.232 4.470 -0.003 0.000 0.234 50 S C 2.616 177.251 174.600 0.058 0.000 1.049 50 S CA 1.983 60.226 58.200 0.070 0.000 1.039 50 S CB -0.581 62.728 63.200 0.183 0.000 0.856 50 S HN 0.650 nan 8.310 nan 0.000 0.465 51 V N 0.249 120.221 119.914 0.097 0.000 2.453 51 V HA -0.091 4.027 4.120 -0.003 0.000 0.247 51 V C 1.845 177.979 176.094 0.067 0.000 1.048 51 V CA 1.724 64.079 62.300 0.093 0.000 1.049 51 V CB -0.788 31.099 31.823 0.107 0.000 0.672 51 V HN 0.394 nan 8.190 nan 0.000 0.457 52 E N 1.159 121.357 120.200 -0.002 0.000 2.085 52 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 52 E C 2.405 179.016 176.600 0.018 0.000 0.994 52 E CA 1.838 58.223 56.400 -0.024 0.000 0.801 52 E CB -0.281 29.387 29.700 -0.053 0.000 0.743 52 E HN 0.731 nan 8.360 nan 0.000 0.453 53 S N 1.050 116.746 115.700 -0.007 0.000 2.365 53 S HA -0.238 4.230 4.470 -0.003 0.000 0.221 53 S C 1.897 176.454 174.600 -0.072 0.000 1.037 53 S CA 1.133 59.299 58.200 -0.056 0.000 1.060 53 S CB -0.382 62.745 63.200 -0.123 0.000 0.974 53 S HN 0.258 nan 8.310 nan 0.000 0.427 54 Q N -0.240 119.522 119.800 -0.063 0.000 2.152 54 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 54 Q C 1.887 177.875 176.000 -0.020 0.000 0.985 54 Q CA 1.460 57.220 55.803 -0.072 0.000 0.863 54 Q CB -0.473 28.243 28.738 -0.036 0.000 0.904 54 Q HN 0.649 nan 8.270 nan 0.000 0.422 55 Y N 0.064 120.324 120.300 -0.067 0.000 2.421 55 Y HA -0.132 4.416 4.550 -0.003 0.000 0.292 55 Y C 2.198 178.074 175.900 -0.040 0.000 1.136 55 Y CA 1.041 59.113 58.100 -0.047 0.000 1.255 55 Y CB -0.038 38.376 38.460 -0.076 0.000 0.991 55 Y HN 0.140 nan 8.280 nan 0.000 0.552 56 A N -0.443 122.425 122.820 0.081 0.000 1.871 56 A HA 0.003 4.321 4.320 -0.003 0.000 0.211 56 A C 2.017 179.618 177.584 0.028 0.000 1.207 56 A CA 0.865 52.934 52.037 0.054 0.000 0.620 56 A CB -0.758 18.278 19.000 0.060 0.000 0.860 56 A HN 0.347 nan 8.150 nan 0.000 0.450 57 I N -0.528 120.023 120.570 -0.031 0.000 2.700 57 I HA -0.129 4.039 4.170 -0.003 0.000 0.261 57 I C 1.073 177.160 176.117 -0.050 0.000 1.219 57 I CA 0.799 62.055 61.300 -0.073 0.000 1.463 57 I CB -0.039 37.726 38.000 -0.393 0.000 1.092 57 I HN 0.164 nan 8.210 nan 0.000 0.452 58 R N 0.787 121.246 120.500 -0.067 0.000 2.642 58 R HA 0.447 4.785 4.340 -0.003 0.000 0.435 58 R C -0.489 175.757 176.300 -0.090 0.000 1.046 58 R CA -0.031 56.028 56.100 -0.068 0.000 1.103 58 R CB 0.843 31.085 30.300 -0.096 0.000 1.425 58 R HN 0.177 nan 8.270 nan 0.000 0.586 59 K N -0.160 120.209 120.400 -0.052 0.000 2.772 59 K HA 0.104 4.422 4.320 -0.003 0.000 0.292 59 K C -1.002 175.609 176.600 0.018 0.000 1.049 59 K CA -0.676 55.590 56.287 -0.035 0.000 0.846 59 K CB 1.181 33.621 32.500 -0.100 0.000 1.514 59 K HN -0.184 nan 8.250 nan 0.000 0.373 60 N N 2.001 120.721 118.700 0.033 0.000 2.843 60 N HA 0.048 4.786 4.740 -0.003 0.000 0.284 60 N C -1.362 174.186 175.510 0.063 0.000 1.274 60 N CA 0.279 53.358 53.050 0.049 0.000 1.045 60 N CB 0.133 38.647 38.487 0.046 0.000 1.370 60 N HN 0.214 nan 8.380 nan 0.000 0.525 61 K N 1.003 121.448 120.400 0.074 0.000 2.413 61 K HA 0.258 4.576 4.320 -0.003 0.000 0.257 61 K C -0.987 175.644 176.600 0.052 0.000 0.946 61 K CA -0.879 55.461 56.287 0.087 0.000 0.823 61 K CB 2.168 34.777 32.500 0.182 0.000 1.109 61 K HN 0.084 nan 8.250 nan 0.000 0.427 62 L N 5.381 126.616 121.223 0.019 0.000 2.353 62 L HA 0.386 4.724 4.340 -0.003 0.000 0.269 62 L C -0.944 175.886 176.870 -0.066 0.000 1.085 62 L CA -0.643 54.193 54.840 -0.006 0.000 0.938 62 L CB 0.092 42.158 42.059 0.012 0.000 1.312 62 L HN 0.501 nan 8.230 nan 0.000 0.429 63 I N 3.163 123.643 120.570 -0.150 0.000 2.441 63 I HA 0.573 4.741 4.170 -0.003 0.000 0.295 63 I C -0.090 175.890 176.117 -0.228 0.000 0.994 63 I CA 0.048 61.173 61.300 -0.292 0.000 1.144 63 I CB 2.049 39.616 38.000 -0.722 0.000 1.314 63 I HN 0.671 nan 8.210 nan 0.000 0.445 64 T N 6.379 120.827 114.554 -0.175 0.000 2.772 64 T HA 0.656 5.004 4.350 -0.003 0.000 0.288 64 T C -0.412 174.201 174.700 -0.145 0.000 0.994 64 T CA -0.681 61.339 62.100 -0.133 0.000 0.951 64 T CB 0.462 69.290 68.868 -0.067 0.000 0.933 64 T HN 0.434 nan 8.240 nan 0.000 0.447 65 L N 3.024 124.143 121.223 -0.173 0.000 2.344 65 L HA 0.590 4.928 4.340 -0.003 0.000 0.272 65 L C 0.835 177.596 176.870 -0.182 0.000 1.035 65 L CA -1.136 53.602 54.840 -0.170 0.000 0.807 65 L CB 1.873 43.813 42.059 -0.198 0.000 1.237 65 L HN 0.899 nan 8.230 nan 0.000 0.442 66 S N 0.170 115.760 115.700 -0.183 0.000 2.474 66 S HA 0.128 4.596 4.470 -0.003 0.000 0.276 66 S C 0.642 175.035 174.600 -0.345 0.000 1.227 66 S CA -0.723 57.345 58.200 -0.220 0.000 1.050 66 S CB 0.894 63.978 63.200 -0.193 0.000 0.939 66 S HN 0.688 nan 8.310 nan 0.000 0.490 67 E N 2.664 122.601 120.200 -0.439 0.000 2.442 67 E HA -0.117 4.231 4.350 -0.003 0.000 0.195 67 E C 1.448 177.804 176.600 -0.406 0.000 1.030 67 E CA 0.243 56.279 56.400 -0.605 0.000 0.869 67 E CB -0.268 28.743 29.700 -1.149 0.000 0.857 67 E HN 0.721 nan 8.360 nan 0.000 0.505 68 Q N 2.161 121.860 119.800 -0.168 0.000 1.993 68 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 68 Q C 2.100 177.993 176.000 -0.179 0.000 0.984 68 Q CA 2.321 58.105 55.803 -0.032 0.000 0.837 68 Q CB -0.323 28.508 28.738 0.155 0.000 0.902 68 Q HN 0.435 nan 8.270 nan 0.000 0.423 69 E N -0.846 119.019 120.200 -0.557 0.000 2.086 69 E HA -0.245 4.103 4.350 -0.003 0.000 0.200 69 E C 1.868 178.232 176.600 -0.392 0.000 1.012 69 E CA 1.463 57.358 56.400 -0.842 0.000 0.812 69 E CB -0.291 28.580 29.700 -1.382 0.000 0.743 69 E HN 0.356 nan 8.360 nan 0.000 0.453 70 L N 0.325 121.339 121.223 -0.347 0.000 2.046 70 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 70 L C 2.358 179.191 176.870 -0.062 0.000 1.077 70 L CA 1.274 55.983 54.840 -0.218 0.000 0.747 70 L CB -0.567 41.331 42.059 -0.269 0.000 0.896 70 L HN 0.063 nan 8.230 nan 0.000 0.432 71 V N -0.233 119.608 119.914 -0.122 0.000 2.343 71 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 71 V C 2.253 178.400 176.094 0.087 0.000 1.051 71 V CA 1.957 64.299 62.300 0.069 0.000 1.036 71 V CB -0.639 31.174 31.823 -0.017 0.000 0.654 71 V HN 0.458 nan 8.190 nan 0.000 0.451 72 D N -0.652 119.748 120.400 0.001 0.000 2.097 72 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 72 D C 1.987 178.213 176.300 -0.123 0.000 0.989 72 D CA 1.918 55.926 54.000 0.014 0.000 0.827 72 D CB -0.246 40.602 40.800 0.079 0.000 0.966 72 D HN 0.495 nan 8.370 nan 0.000 0.456 73 c N -0.294 118.131 118.600 -0.291 0.000 2.791 73 c HA 0.210 4.779 4.570 -0.003 0.000 0.288 73 c C 1.376 174.848 174.090 -1.030 0.000 1.271 73 c CA -0.686 55.226 56.329 -0.696 0.000 1.726 73 c CB -0.322 41.945 42.510 -0.404 0.000 2.145 73 c HN 0.121 nan 8.230 nan 0.000 0.572 74 S N 1.045 116.450 115.700 -0.493 0.000 2.503 74 S HA 0.199 4.667 4.470 -0.003 0.000 0.317 74 S C 0.353 174.723 174.600 -0.382 0.000 1.162 74 S CA -0.228 57.756 58.200 -0.360 0.000 1.124 74 S CB -0.494 62.650 63.200 -0.094 0.000 1.207 74 S HN 0.432 nan 8.310 nan 0.000 0.538 75 F N 3.332 123.200 119.950 -0.138 0.000 2.797 75 F HA 0.281 4.806 4.527 -0.004 0.000 0.302 75 F C 1.857 177.494 175.800 -0.272 0.000 1.130 75 F CA 0.002 57.885 58.000 -0.194 0.000 1.387 75 F CB -0.095 38.827 39.000 -0.130 0.000 1.107 75 F HN 0.516 nan 8.300 nan 0.000 0.577 76 K N -0.168 120.155 120.400 -0.129 0.000 2.418 76 K HA 0.018 4.336 4.320 -0.003 0.000 0.195 76 K C 0.441 176.814 176.600 -0.378 0.000 1.035 76 K CA 0.361 56.528 56.287 -0.200 0.000 1.003 76 K CB 0.020 32.439 32.500 -0.135 0.000 0.793 76 K HN 0.160 nan 8.250 nan 0.000 0.494 77 N N -0.481 117.919 118.700 -0.500 0.000 2.813 77 N HA 0.208 4.946 4.740 -0.003 0.000 0.320 77 N C -0.273 174.776 175.510 -0.768 0.000 1.315 77 N CA -0.390 52.248 53.050 -0.686 0.000 0.871 77 N CB 0.498 38.325 38.487 -1.099 0.000 1.241 77 N HN -0.064 nan 8.380 nan 0.000 0.602 78 Y N -0.315 119.743 120.300 -0.402 0.000 2.715 78 Y HA 0.310 4.858 4.550 -0.003 0.000 0.255 78 Y C 1.411 177.323 175.900 0.019 0.000 1.139 78 Y CA -0.174 57.842 58.100 -0.140 0.000 1.151 78 Y CB 0.251 38.630 38.460 -0.136 0.000 1.201 78 Y HN 0.779 nan 8.280 nan 0.000 0.556 79 G N 0.485 109.423 108.800 0.231 0.000 2.652 79 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.318 79 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.318 79 G C 1.328 176.513 174.900 0.476 0.000 1.295 79 G CA 0.534 45.886 45.100 0.421 0.000 0.999 79 G HN 0.391 nan 8.290 nan 0.000 0.548 80 c N 1.425 120.202 118.600 0.295 0.000 2.430 80 c HA 0.059 4.627 4.570 -0.003 0.000 0.288 80 c C 1.990 176.221 174.090 0.235 0.000 1.448 80 c CA 1.065 57.545 56.329 0.251 0.000 1.784 80 c CB -1.359 41.244 42.510 0.155 0.000 1.776 80 c HN 0.549 nan 8.230 nan 0.000 0.547 81 N N 0.672 119.505 118.700 0.221 0.000 2.346 81 N HA 0.302 5.040 4.740 -0.003 0.000 0.225 81 N C 0.735 176.325 175.510 0.133 0.000 1.144 81 N CA 0.923 54.065 53.050 0.153 0.000 0.837 81 N CB 0.253 38.809 38.487 0.115 0.000 1.069 81 N HN 0.645 nan 8.380 nan 0.000 0.487 82 G N -1.034 107.916 108.800 0.249 0.000 2.549 82 G HA2 0.262 4.220 3.960 -0.003 0.000 0.404 82 G HA3 0.262 4.220 3.960 -0.003 0.000 0.404 82 G C -0.327 174.390 174.900 -0.304 0.000 1.292 82 G CA -0.556 44.637 45.100 0.156 0.000 0.935 82 G HN 0.598 nan 8.290 nan 0.000 0.512 83 G N -1.982 106.495 108.800 -0.539 0.000 2.317 83 G HA2 0.628 4.586 3.960 -0.003 0.000 0.293 83 G HA3 0.628 4.586 3.960 -0.003 0.000 0.293 83 G C -1.443 173.189 174.900 -0.446 0.000 1.287 83 G CA -0.187 44.303 45.100 -1.017 0.000 0.850 83 G HN 1.373 nan 8.290 nan 0.000 0.515 84 L N -0.120 120.867 121.223 -0.393 0.000 2.350 84 L HA 0.481 4.819 4.340 -0.003 0.000 0.260 84 L C 0.933 177.674 176.870 -0.215 0.000 1.015 84 L CA -0.972 53.753 54.840 -0.192 0.000 0.821 84 L CB 2.054 44.013 42.059 -0.167 0.000 1.370 84 L HN 0.541 nan 8.230 nan 0.000 0.416 85 I N 0.898 121.326 120.570 -0.238 0.000 2.233 85 I HA -0.195 3.973 4.170 -0.003 0.000 0.243 85 I C 2.217 177.849 176.117 -0.808 0.000 1.093 85 I CA 1.204 62.242 61.300 -0.436 0.000 1.380 85 I CB -0.465 37.419 38.000 -0.192 0.000 1.067 85 I HN 0.759 nan 8.210 nan 0.000 0.413 86 N N 1.240 119.395 118.700 -0.908 0.000 2.039 86 N HA -0.211 4.527 4.740 -0.003 0.000 0.193 86 N C 1.476 176.677 175.510 -0.515 0.000 1.044 86 N CA 1.834 54.297 53.050 -0.977 0.000 0.847 86 N CB -1.342 36.640 38.487 -0.842 0.000 1.030 86 N HN 0.274 nan 8.380 nan 0.000 0.422 87 N N 1.578 120.074 118.700 -0.340 0.000 2.192 87 N HA -0.104 4.634 4.740 -0.003 0.000 0.188 87 N C 1.737 177.106 175.510 -0.236 0.000 1.013 87 N CA 1.601 54.516 53.050 -0.226 0.000 0.863 87 N CB -0.686 37.671 38.487 -0.217 0.000 0.990 87 N HN 0.522 nan 8.380 nan 0.000 0.430 88 A N 0.700 123.334 122.820 -0.310 0.000 1.851 88 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 88 A C 1.955 179.389 177.584 -0.251 0.000 1.195 88 A CA 1.339 53.230 52.037 -0.243 0.000 0.622 88 A CB -1.001 17.812 19.000 -0.311 0.000 0.831 88 A HN 0.177 nan 8.150 nan 0.000 0.444 89 F N -0.204 119.591 119.950 -0.258 0.000 2.102 89 F HA -0.096 4.429 4.527 -0.003 0.000 0.298 89 F C 2.321 178.070 175.800 -0.085 0.000 1.105 89 F CA 1.503 59.364 58.000 -0.231 0.000 1.239 89 F CB -1.085 37.597 39.000 -0.529 0.000 0.991 89 F HN 0.256 nan 8.300 nan 0.000 0.474 90 E N 0.522 120.780 120.200 0.098 0.000 2.068 90 E HA -0.240 4.108 4.350 -0.003 0.000 0.207 90 E C 1.919 178.554 176.600 0.059 0.000 1.032 90 E CA 1.969 58.442 56.400 0.121 0.000 0.839 90 E CB -0.403 29.329 29.700 0.053 0.000 0.758 90 E HN 0.195 nan 8.360 nan 0.000 0.457 91 D N -0.950 119.445 120.400 -0.009 0.000 2.309 91 D HA -0.123 4.515 4.640 -0.003 0.000 0.212 91 D C 1.801 178.090 176.300 -0.018 0.000 0.968 91 D CA 0.714 54.694 54.000 -0.035 0.000 0.882 91 D CB -0.054 40.690 40.800 -0.094 0.000 0.918 91 D HN 0.332 nan 8.370 nan 0.000 0.503 92 M N -0.436 119.178 119.600 0.024 0.000 2.156 92 M HA -0.121 4.357 4.480 -0.003 0.000 0.264 92 M C 1.984 178.315 176.300 0.053 0.000 1.067 92 M CA 0.739 56.064 55.300 0.042 0.000 1.131 92 M CB -0.085 32.584 32.600 0.114 0.000 1.368 92 M HN -0.029 nan 8.290 nan 0.000 0.416 93 I N 0.831 121.449 120.570 0.080 0.000 2.076 93 I HA -0.281 3.887 4.170 -0.003 0.000 0.237 93 I C 2.562 178.701 176.117 0.036 0.000 1.059 93 I CA 1.701 63.040 61.300 0.066 0.000 1.317 93 I CB -0.635 37.414 38.000 0.081 0.000 1.037 93 I HN 0.227 nan 8.210 nan 0.000 0.398 94 E N 0.261 120.478 120.200 0.030 0.000 2.058 94 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 94 E C 2.349 178.952 176.600 0.006 0.000 0.997 94 E CA 1.371 57.782 56.400 0.018 0.000 0.801 94 E CB -0.683 29.028 29.700 0.018 0.000 0.746 94 E HN 0.441 nan 8.360 nan 0.000 0.450 95 L N -0.068 121.148 121.223 -0.012 0.000 2.353 95 L HA -0.064 4.274 4.340 -0.003 0.000 0.220 95 L C 1.123 177.983 176.870 -0.016 0.000 1.133 95 L CA 0.809 55.633 54.840 -0.028 0.000 0.798 95 L CB -0.437 41.581 42.059 -0.068 0.000 0.922 95 L HN 0.279 nan 8.230 nan 0.000 0.445 96 G N 0.044 108.843 108.800 -0.002 0.000 2.368 96 G HA2 0.054 4.012 3.960 -0.003 0.000 0.290 96 G HA3 0.054 4.012 3.960 -0.003 0.000 0.290 96 G C 0.468 175.365 174.900 -0.006 0.000 1.098 96 G CA 0.096 45.197 45.100 0.002 0.000 1.073 96 G HN 0.839 nan 8.290 nan 0.000 0.511 97 G N -0.948 107.853 108.800 0.002 0.000 3.295 97 G HA2 0.075 4.033 3.960 -0.003 0.000 0.686 97 G HA3 0.075 4.033 3.960 -0.003 0.000 0.686 97 G C 0.043 174.923 174.900 -0.033 0.000 0.958 97 G CA -0.197 44.902 45.100 -0.003 0.000 0.787 97 G HN 1.324 nan 8.290 nan 0.000 0.523 98 I N 1.694 122.236 120.570 -0.046 0.000 2.662 98 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 98 I C 1.685 177.763 176.117 -0.064 0.000 1.046 98 I CA -0.591 60.648 61.300 -0.101 0.000 1.361 98 I CB 0.964 38.877 38.000 -0.145 0.000 1.429 98 I HN 0.642 nan 8.210 nan 0.000 0.558 99 c N 5.140 123.678 118.600 -0.104 0.000 2.705 99 c HA 0.215 4.783 4.570 -0.003 0.000 0.365 99 c C -1.980 172.116 174.090 0.011 0.000 1.353 99 c CA -0.523 55.799 56.329 -0.013 0.000 2.339 99 c CB -0.204 42.315 42.510 0.015 0.000 2.576 99 c HN 0.499 nan 8.230 nan 0.000 0.716 100 P HA 0.180 nan 4.420 nan 0.000 0.280 100 P C -0.288 177.036 177.300 0.040 0.000 1.244 100 P CA 0.132 63.255 63.100 0.039 0.000 0.784 100 P CB 0.497 32.254 31.700 0.094 0.000 0.913 101 D N 1.929 122.330 120.400 0.001 0.000 2.309 101 D HA -0.120 4.518 4.640 -0.003 0.000 0.212 101 D C 1.964 178.306 176.300 0.069 0.000 0.968 101 D CA 1.175 55.199 54.000 0.040 0.000 0.882 101 D CB -1.231 39.571 40.800 0.004 0.000 0.918 101 D HN 0.468 nan 8.370 nan 0.000 0.503 102 G N 0.898 109.729 108.800 0.051 0.000 2.462 102 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 102 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 102 G C 0.476 175.412 174.900 0.059 0.000 1.121 102 G CA 1.132 46.263 45.100 0.051 0.000 0.758 102 G HN 0.503 nan 8.290 nan 0.000 0.559 103 D N -3.054 117.396 120.400 0.083 0.000 2.673 103 D HA 0.192 4.830 4.640 -0.003 0.000 0.278 103 D C -0.387 175.977 176.300 0.107 0.000 1.393 103 D CA -0.820 53.221 54.000 0.070 0.000 0.805 103 D CB -0.473 40.363 40.800 0.059 0.000 1.110 103 D HN 0.355 nan 8.370 nan 0.000 0.476 104 Y N 0.692 120.992 120.300 0.001 0.000 2.713 104 Y HA 0.216 4.764 4.550 -0.003 0.000 0.276 104 Y C -2.883 173.017 175.900 0.000 0.000 1.047 104 Y CA -1.529 56.568 58.100 -0.007 0.000 1.215 104 Y CB 1.439 39.889 38.460 -0.017 0.000 1.134 104 Y HN -0.144 nan 8.280 nan 0.000 0.577 105 P HA 0.037 nan 4.420 nan 0.000 0.277 105 P C -0.751 176.665 177.300 0.193 0.000 1.240 105 P CA 0.033 63.227 63.100 0.158 0.000 0.798 105 P CB 1.188 32.943 31.700 0.092 0.000 0.979 106 Y N 2.530 122.868 120.300 0.062 0.000 2.511 106 Y HA 0.174 4.722 4.550 -0.003 0.000 0.332 106 Y C 1.040 176.979 175.900 0.065 0.000 1.177 106 Y CA 0.561 58.697 58.100 0.059 0.000 1.422 106 Y CB 0.396 38.913 38.460 0.095 0.000 1.271 106 Y HN 0.193 nan 8.280 nan 0.000 0.550 107 V N 2.239 121.865 119.914 -0.480 0.000 3.070 107 V HA 0.249 4.367 4.120 -0.003 0.000 0.355 107 V C 0.547 176.356 176.094 -0.475 0.000 1.400 107 V CA 0.056 62.159 62.300 -0.328 0.000 1.170 107 V CB -1.107 30.622 31.823 -0.157 0.000 1.169 107 V HN 1.148 nan 8.190 nan 0.000 0.554 108 S N 2.324 117.398 115.700 -1.043 0.000 4.137 108 S HA -0.425 4.043 4.470 -0.003 0.000 0.550 108 S C 0.932 175.382 174.600 -0.250 0.000 1.887 108 S CA 2.123 59.984 58.200 -0.565 0.000 4.230 108 S CB -1.959 61.185 63.200 -0.093 0.000 0.378 108 S HN 1.512 nan 8.310 nan 0.000 0.490 109 D N 2.996 123.341 120.400 -0.093 0.000 2.328 109 D HA 0.579 5.217 4.640 -0.003 0.000 0.221 109 D C 0.602 176.878 176.300 -0.040 0.000 1.072 109 D CA 0.436 54.416 54.000 -0.033 0.000 0.850 109 D CB -0.612 40.194 40.800 0.009 0.000 0.922 109 D HN 1.056 nan 8.370 nan 0.000 0.516 110 A N 2.228 125.003 122.820 -0.075 0.000 2.524 110 A HA 0.336 4.654 4.320 -0.003 0.000 0.250 110 A C -1.906 175.655 177.584 -0.039 0.000 1.078 110 A CA -0.941 51.063 52.037 -0.054 0.000 0.761 110 A CB -0.215 18.744 19.000 -0.069 0.000 1.012 110 A HN 0.154 nan 8.150 nan 0.000 0.500 111 P HA 0.128 nan 4.420 nan 0.000 0.268 111 P C -0.789 176.507 177.300 -0.006 0.000 1.204 111 P CA 0.062 63.161 63.100 -0.001 0.000 0.768 111 P CB 0.495 32.197 31.700 0.004 0.000 0.842 112 N N 2.394 121.100 118.700 0.009 0.000 2.537 112 N HA 0.272 5.010 4.740 -0.003 0.000 0.281 112 N C -1.267 174.267 175.510 0.040 0.000 1.097 112 N CA -0.491 52.565 53.050 0.009 0.000 0.964 112 N CB 0.808 39.297 38.487 0.003 0.000 1.588 112 N HN 0.162 nan 8.380 nan 0.000 0.511 113 L N 2.052 123.293 121.223 0.030 0.000 2.331 113 L HA 0.397 4.735 4.340 -0.003 0.000 0.278 113 L C 0.774 177.697 176.870 0.088 0.000 1.106 113 L CA -0.938 53.936 54.840 0.057 0.000 0.824 113 L CB 0.901 42.981 42.059 0.035 0.000 1.142 113 L HN 0.616 nan 8.230 nan 0.000 0.443 114 c N 4.212 122.891 118.600 0.133 0.000 2.634 114 c HA 0.114 4.682 4.570 -0.003 0.000 0.418 114 c C 0.494 174.673 174.090 0.148 0.000 1.373 114 c CA -0.003 56.427 56.329 0.168 0.000 1.756 114 c CB -0.599 41.994 42.510 0.137 0.000 2.589 114 c HN 0.895 nan 8.230 nan 0.000 0.602 115 N N 4.505 123.326 118.700 0.202 0.000 2.751 115 N HA 0.158 4.896 4.740 -0.003 0.000 0.238 115 N C 0.388 176.016 175.510 0.196 0.000 1.351 115 N CA -0.495 52.628 53.050 0.122 0.000 0.751 115 N CB 0.416 38.901 38.487 -0.003 0.000 1.342 115 N HN 0.775 nan 8.380 nan 0.000 0.540 116 I N -2.065 118.594 120.570 0.147 0.000 2.916 116 I HA 0.072 4.240 4.170 -0.003 0.000 0.267 116 I C 0.084 176.259 176.117 0.097 0.000 1.263 116 I CA 0.904 62.279 61.300 0.126 0.000 1.471 116 I CB 0.130 38.165 38.000 0.058 0.000 1.089 116 I HN 0.001 nan 8.210 nan 0.000 0.468 117 D N 1.809 122.252 120.400 0.071 0.000 2.323 117 D HA -0.001 4.637 4.640 -0.003 0.000 0.239 117 D C 1.562 177.885 176.300 0.038 0.000 1.129 117 D CA 0.298 54.323 54.000 0.042 0.000 0.865 117 D CB -0.122 40.692 40.800 0.023 0.000 0.913 117 D HN 0.480 nan 8.370 nan 0.000 0.517 118 R N 0.332 120.874 120.500 0.070 0.000 2.320 118 R HA 0.086 4.424 4.340 -0.003 0.000 0.211 118 R C -0.044 176.296 176.300 0.068 0.000 0.931 118 R CA 0.143 56.260 56.100 0.028 0.000 1.071 118 R CB -0.078 30.177 30.300 -0.076 0.000 1.025 118 R HN 0.269 nan 8.270 nan 0.000 0.495 119 c N -4.039 114.607 118.600 0.075 0.000 3.241 119 c HA 0.379 4.947 4.570 -0.003 0.000 0.348 119 c C 1.085 175.191 174.090 0.028 0.000 1.180 119 c CA -0.923 55.440 56.329 0.058 0.000 1.273 119 c CB 1.833 44.394 42.510 0.085 0.000 1.620 119 c HN 0.140 nan 8.230 nan 0.000 0.510 120 T N -0.390 114.172 114.554 0.012 0.000 3.067 120 T HA 0.119 4.467 4.350 -0.003 0.000 0.257 120 T C 0.195 174.872 174.700 -0.037 0.000 1.105 120 T CA 1.252 63.348 62.100 -0.007 0.000 1.104 120 T CB -0.119 68.747 68.868 -0.004 0.000 0.925 120 T HN 0.882 nan 8.240 nan 0.000 0.498 121 E N 1.412 121.580 120.200 -0.053 0.000 2.191 121 E HA 0.448 4.796 4.350 -0.003 0.000 0.263 121 E C -1.155 175.308 176.600 -0.229 0.000 0.881 121 E CA -0.603 55.705 56.400 -0.154 0.000 0.757 121 E CB 0.897 30.515 29.700 -0.137 0.000 1.147 121 E HN 0.108 nan 8.360 nan 0.000 0.414 122 K N 3.110 123.319 120.400 -0.318 0.000 2.328 122 K HA 0.472 4.790 4.320 -0.003 0.000 0.246 122 K C -1.232 175.102 176.600 -0.444 0.000 0.955 122 K CA -0.933 55.202 56.287 -0.254 0.000 0.817 122 K CB 1.597 34.032 32.500 -0.107 0.000 1.208 122 K HN 0.413 nan 8.250 nan 0.000 0.432 123 Y N -0.388 119.851 120.300 -0.101 0.000 2.409 123 Y HA 0.589 5.137 4.550 -0.003 0.000 0.343 123 Y C 0.565 176.402 175.900 -0.104 0.000 0.973 123 Y CA -0.702 57.306 58.100 -0.153 0.000 1.064 123 Y CB 2.384 40.545 38.460 -0.498 0.000 1.207 123 Y HN 0.751 nan 8.280 nan 0.000 0.452 124 G N 1.856 110.750 108.800 0.156 0.000 2.949 124 G HA2 0.730 4.688 3.960 -0.003 0.000 0.285 124 G HA3 0.730 4.688 3.960 -0.003 0.000 0.285 124 G C -1.111 173.911 174.900 0.204 0.000 1.395 124 G CA -1.019 44.160 45.100 0.132 0.000 0.901 124 G HN 0.747 nan 8.290 nan 0.000 0.519 125 I N -3.019 117.635 120.570 0.140 0.000 3.449 125 I HA 0.729 4.897 4.170 -0.003 0.000 0.294 125 I C 0.639 176.803 176.117 0.078 0.000 1.163 125 I CA -1.085 60.284 61.300 0.116 0.000 1.010 125 I CB 2.458 40.503 38.000 0.076 0.000 1.307 125 I HN 0.630 nan 8.210 nan 0.000 0.518 126 K N -0.287 120.139 120.400 0.044 0.000 2.424 126 K HA 0.299 4.617 4.320 -0.003 0.000 0.200 126 K C 0.539 177.139 176.600 0.001 0.000 1.279 126 K CA -0.052 56.248 56.287 0.021 0.000 0.918 126 K CB 0.706 33.209 32.500 0.006 0.000 1.287 126 K HN 0.844 nan 8.250 nan 0.000 0.502 127 N N -1.729 116.962 118.700 -0.015 0.000 3.635 127 N HA 0.158 4.896 4.740 -0.003 0.000 0.347 127 N C -1.933 173.561 175.510 -0.026 0.000 1.596 127 N CA -0.387 52.618 53.050 -0.075 0.000 0.778 127 N CB 1.481 39.878 38.487 -0.150 0.000 2.436 127 N HN -0.037 nan 8.380 nan 0.000 0.569 128 Y N 0.151 120.397 120.300 -0.091 0.000 2.573 128 Y HA 0.470 5.018 4.550 -0.003 0.000 0.328 128 Y C -1.476 174.443 175.900 0.033 0.000 1.170 128 Y CA -1.293 56.730 58.100 -0.127 0.000 1.078 128 Y CB 0.188 38.458 38.460 -0.317 0.000 1.341 128 Y HN 0.354 nan 8.280 nan 0.000 0.459 129 L N 0.895 122.244 121.223 0.211 0.000 2.307 129 L HA 0.830 5.168 4.340 -0.003 0.000 0.282 129 L C 0.108 177.146 176.870 0.280 0.000 1.051 129 L CA -0.839 54.115 54.840 0.190 0.000 0.804 129 L CB 1.909 44.041 42.059 0.121 0.000 1.197 129 L HN 0.720 nan 8.230 nan 0.000 0.431 130 S N 2.847 118.677 115.700 0.217 0.000 2.399 130 S HA 0.419 4.887 4.470 -0.003 0.000 0.301 130 S C -0.046 174.481 174.600 -0.122 0.000 1.093 130 S CA -0.581 57.576 58.200 -0.073 0.000 1.077 130 S CB 0.383 63.558 63.200 -0.041 0.000 0.980 130 S HN 0.489 nan 8.310 nan 0.000 0.494 131 V N 8.761 128.565 119.914 -0.184 0.000 2.572 131 V HA 0.304 4.422 4.120 -0.003 0.000 0.291 131 V C -1.368 174.584 176.094 -0.237 0.000 1.039 131 V CA -1.262 60.940 62.300 -0.163 0.000 1.055 131 V CB 0.566 32.316 31.823 -0.121 0.000 0.969 131 V HN 0.764 nan 8.190 nan 0.000 0.482 132 P HA 0.269 nan 4.420 nan 0.000 0.293 132 P C -0.661 176.533 177.300 -0.177 0.000 1.304 132 P CA -0.576 62.363 63.100 -0.267 0.000 0.767 132 P CB 0.764 32.234 31.700 -0.385 0.000 1.247 133 D N -0.369 119.947 120.400 -0.139 0.000 3.085 133 D HA 0.075 4.713 4.640 -0.003 0.000 0.243 133 D C 0.685 176.951 176.300 -0.058 0.000 1.232 133 D CA 0.323 54.270 54.000 -0.088 0.000 0.913 133 D CB -0.972 39.788 40.800 -0.067 0.000 1.108 133 D HN 0.450 nan 8.370 nan 0.000 0.468 134 N N -1.483 117.181 118.700 -0.061 0.000 2.450 134 N HA -0.069 4.669 4.740 -0.003 0.000 0.317 134 N C 0.740 176.241 175.510 -0.014 0.000 0.651 134 N CA -0.318 52.717 53.050 -0.025 0.000 1.030 134 N CB 0.130 38.601 38.487 -0.026 0.000 2.010 134 N HN -0.164 nan 8.380 nan 0.000 1.425 135 K N 1.029 121.408 120.400 -0.035 0.000 2.630 135 K HA 0.281 4.599 4.320 -0.003 0.000 0.204 135 K C 0.785 177.374 176.600 -0.018 0.000 1.024 135 K CA -0.037 56.245 56.287 -0.010 0.000 1.157 135 K CB -0.322 32.177 32.500 -0.002 0.000 0.899 135 K HN 0.289 nan 8.250 nan 0.000 0.501 136 L N 0.914 122.115 121.223 -0.037 0.000 2.013 136 L HA -0.307 4.031 4.340 -0.003 0.000 0.212 136 L C 2.526 179.342 176.870 -0.090 0.000 1.073 136 L CA 1.632 56.430 54.840 -0.070 0.000 0.753 136 L CB -0.515 41.493 42.059 -0.084 0.000 0.890 136 L HN 0.284 nan 8.230 nan 0.000 0.432 137 K N 0.606 120.948 120.400 -0.098 0.000 1.991 137 K HA -0.284 4.034 4.320 -0.003 0.000 0.212 137 K C 2.055 178.630 176.600 -0.042 0.000 1.049 137 K CA 2.067 58.213 56.287 -0.235 0.000 0.932 137 K CB -0.241 32.199 32.500 -0.101 0.000 0.717 137 K HN 0.274 nan 8.250 nan 0.000 0.441 138 E N 0.025 120.258 120.200 0.056 0.000 2.065 138 E HA -0.269 4.079 4.350 -0.003 0.000 0.201 138 E C 1.875 178.566 176.600 0.152 0.000 1.016 138 E CA 1.549 58.035 56.400 0.143 0.000 0.818 138 E CB -0.278 29.481 29.700 0.099 0.000 0.749 138 E HN 0.490 nan 8.360 nan 0.000 0.453 139 A N 0.966 123.828 122.820 0.070 0.000 1.865 139 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 139 A C 2.188 179.802 177.584 0.050 0.000 1.191 139 A CA 1.640 53.710 52.037 0.055 0.000 0.623 139 A CB -0.890 18.113 19.000 0.006 0.000 0.826 139 A HN 0.412 nan 8.150 nan 0.000 0.444 140 L N -0.120 121.109 121.223 0.011 0.000 2.042 140 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 140 L C 2.437 179.407 176.870 0.165 0.000 1.076 140 L CA 2.606 57.476 54.840 0.050 0.000 0.749 140 L CB -0.669 41.349 42.059 -0.067 0.000 0.893 140 L HN 0.512 nan 8.230 nan 0.000 0.432 141 R N -1.741 118.780 120.500 0.036 0.000 2.056 141 R HA -0.139 4.199 4.340 -0.003 0.000 0.227 141 R C 2.261 178.417 176.300 -0.241 0.000 1.149 141 R CA 2.051 57.993 56.100 -0.264 0.000 0.937 141 R CB -0.463 29.687 30.300 -0.250 0.000 0.835 141 R HN 0.349 nan 8.270 nan 0.000 0.430 142 F N -0.082 119.830 119.950 -0.063 0.000 2.220 142 F HA -0.008 4.517 4.527 -0.003 0.000 0.290 142 F C 2.063 177.738 175.800 -0.207 0.000 1.080 142 F CA 0.398 58.323 58.000 -0.126 0.000 1.318 142 F CB -0.320 38.614 39.000 -0.109 0.000 1.063 142 F HN 0.066 nan 8.300 nan 0.000 0.498 143 L N -0.621 120.629 121.223 0.044 0.000 2.109 143 L HA 0.305 4.643 4.340 -0.003 0.000 0.207 143 L C 1.006 177.786 176.870 -0.149 0.000 1.086 143 L CA 1.574 56.379 54.840 -0.059 0.000 0.760 143 L CB -0.605 41.464 42.059 0.018 0.000 0.910 143 L HN 0.234 nan 8.230 nan 0.000 0.437 144 G N -2.044 106.665 108.800 -0.152 0.000 2.343 144 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.465 144 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.465 144 G C -2.917 171.834 174.900 -0.247 0.000 1.282 144 G CA -0.518 44.327 45.100 -0.426 0.000 0.996 144 G HN -0.001 nan 8.290 nan 0.000 0.521 145 P HA 0.391 nan 4.420 nan 0.000 0.271 145 P C -0.046 177.228 177.300 -0.045 0.000 1.233 145 P CA 0.170 63.218 63.100 -0.087 0.000 0.764 145 P CB 0.470 32.135 31.700 -0.059 0.000 0.825 146 I N 2.211 122.770 120.570 -0.019 0.000 2.342 146 I HA 0.093 4.261 4.170 -0.003 0.000 0.291 146 I C 0.849 176.979 176.117 0.021 0.000 1.010 146 I CA -0.397 60.905 61.300 0.003 0.000 1.308 146 I CB 0.737 38.717 38.000 -0.033 0.000 1.400 146 I HN 0.223 nan 8.210 nan 0.000 0.488 147 S N 7.585 123.340 115.700 0.092 0.000 2.498 147 S HA 0.366 4.834 4.470 -0.003 0.000 0.281 147 S C -0.059 174.576 174.600 0.059 0.000 1.265 147 S CA -0.272 57.974 58.200 0.077 0.000 1.071 147 S CB -0.065 63.220 63.200 0.141 0.000 0.894 147 S HN 0.485 nan 8.310 nan 0.000 0.491 148 I N -0.057 120.501 120.570 -0.021 0.000 3.042 148 I HA 0.754 4.922 4.170 -0.003 0.000 0.310 148 I C -0.345 175.731 176.117 -0.070 0.000 1.117 148 I CA -1.144 60.126 61.300 -0.051 0.000 1.003 148 I CB 2.350 40.284 38.000 -0.110 0.000 1.228 148 I HN 0.477 nan 8.210 nan 0.000 0.443 149 S N 2.507 118.168 115.700 -0.064 0.000 2.451 149 S HA 0.751 5.219 4.470 -0.003 0.000 0.301 149 S C -0.688 173.857 174.600 -0.093 0.000 1.116 149 S CA -0.627 57.533 58.200 -0.066 0.000 1.093 149 S CB 1.697 64.881 63.200 -0.026 0.000 1.017 149 S HN 0.734 nan 8.310 nan 0.000 0.482 150 V N 2.072 121.918 119.914 -0.113 0.000 2.823 150 V HA 0.809 4.927 4.120 -0.003 0.000 0.312 150 V C -0.054 175.959 176.094 -0.135 0.000 1.072 150 V CA -0.764 61.441 62.300 -0.159 0.000 0.937 150 V CB 2.025 33.672 31.823 -0.294 0.000 1.013 150 V HN 1.227 nan 8.190 nan 0.000 0.430 151 A N 5.544 128.289 122.820 -0.125 0.000 3.202 151 A HA 0.500 4.818 4.320 -0.003 0.000 0.258 151 A C 0.111 177.627 177.584 -0.113 0.000 1.572 151 A CA -0.261 51.731 52.037 -0.075 0.000 1.241 151 A CB -0.752 18.237 19.000 -0.018 0.000 1.127 151 A HN 0.970 nan 8.150 nan 0.000 0.648 152 V N 1.121 120.899 119.914 -0.227 0.000 2.625 152 V HA 0.042 4.160 4.120 -0.003 0.000 0.305 152 V C 0.918 176.985 176.094 -0.045 0.000 1.055 152 V CA 0.914 63.039 62.300 -0.291 0.000 1.209 152 V CB 0.749 32.339 31.823 -0.388 0.000 0.877 152 V HN 0.644 nan 8.190 nan 0.000 0.489 153 S N 2.821 118.579 115.700 0.096 0.000 2.605 153 S HA 0.445 4.913 4.470 -0.003 0.000 0.308 153 S C 0.603 175.336 174.600 0.221 0.000 1.113 153 S CA -0.229 58.062 58.200 0.151 0.000 1.049 153 S CB 1.021 64.327 63.200 0.177 0.000 1.001 153 S HN 1.066 nan 8.310 nan 0.000 0.480 154 D N 3.570 124.036 120.400 0.110 0.000 3.572 154 D HA -0.427 4.211 4.640 -0.003 0.000 0.468 154 D C 0.830 177.161 176.300 0.052 0.000 0.909 154 D CA 2.719 56.738 54.000 0.031 0.000 1.493 154 D CB -1.348 39.526 40.800 0.122 0.000 0.552 154 D HN 0.688 nan 8.370 nan 0.000 0.550 155 D N -0.773 119.833 120.400 0.344 0.000 2.182 155 D HA -0.183 4.455 4.640 -0.003 0.000 0.201 155 D C 1.877 178.540 176.300 0.606 0.000 0.986 155 D CA 1.037 55.359 54.000 0.538 0.000 0.847 155 D CB -0.801 40.266 40.800 0.445 0.000 0.942 155 D HN 0.511 nan 8.370 nan 0.000 0.467 156 F N 1.129 121.381 119.950 0.504 0.000 2.202 156 F HA -0.063 4.462 4.527 -0.003 0.000 0.301 156 F C 2.448 178.616 175.800 0.614 0.000 1.082 156 F CA 1.335 59.636 58.000 0.501 0.000 1.313 156 F CB -0.134 38.985 39.000 0.199 0.000 1.024 156 F HN 0.065 nan 8.300 nan 0.000 0.495 157 A N -0.804 122.305 122.820 0.483 0.000 1.968 157 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 157 A C 1.847 179.609 177.584 0.297 0.000 1.169 157 A CA 1.154 53.357 52.037 0.277 0.000 0.638 157 A CB -1.045 17.772 19.000 -0.305 0.000 0.812 157 A HN 0.361 nan 8.150 nan 0.000 0.446 158 F N -1.567 118.585 119.950 0.336 0.000 2.187 158 F HA 0.086 4.611 4.527 -0.003 0.000 0.295 158 F C 1.029 176.910 175.800 0.136 0.000 1.091 158 F CA -0.416 57.702 58.000 0.196 0.000 1.308 158 F CB -1.173 37.909 39.000 0.138 0.000 1.030 158 F HN 0.304 nan 8.300 nan 0.000 0.487 159 Y N 2.921 123.346 120.300 0.208 0.000 2.914 159 Y HA -0.293 4.255 4.550 -0.003 0.000 0.381 159 Y C 1.205 176.955 175.900 -0.249 0.000 1.223 159 Y CA 0.080 58.155 58.100 -0.041 0.000 1.612 159 Y CB 0.196 38.549 38.460 -0.179 0.000 1.092 159 Y HN 0.126 nan 8.280 nan 0.000 0.549 160 K N 4.434 124.493 120.400 -0.569 0.000 2.287 160 K HA 0.105 4.423 4.320 -0.003 0.000 0.199 160 K C -0.268 175.919 176.600 -0.689 0.000 1.061 160 K CA 1.018 57.015 56.287 -0.484 0.000 0.976 160 K CB 0.369 32.710 32.500 -0.264 0.000 0.898 160 K HN 0.828 nan 8.250 nan 0.000 0.492 161 E N -1.365 118.212 120.200 -1.038 0.000 2.417 161 E HA 0.441 4.789 4.350 -0.003 0.000 0.280 161 E C -0.258 175.937 176.600 -0.675 0.000 1.112 161 E CA -0.791 55.143 56.400 -0.777 0.000 0.863 161 E CB 0.935 30.430 29.700 -0.340 0.000 1.346 161 E HN 0.076 nan 8.360 nan 0.000 0.443 162 G N 0.281 108.943 108.800 -0.231 0.000 2.527 162 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.227 162 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.227 162 G C -0.608 174.350 174.900 0.096 0.000 1.291 162 G CA -0.350 44.694 45.100 -0.094 0.000 0.904 162 G HN 0.647 nan 8.290 nan 0.000 0.577 163 I N 0.663 121.262 120.570 0.048 0.000 2.396 163 I HA 0.499 4.667 4.170 -0.003 0.000 0.292 163 I C 0.414 176.690 176.117 0.264 0.000 0.999 163 I CA -0.449 60.924 61.300 0.122 0.000 1.310 163 I CB 1.280 39.290 38.000 0.017 0.000 1.404 163 I HN 0.466 nan 8.210 nan 0.000 0.496 164 F N 4.849 124.914 119.950 0.192 0.000 2.371 164 F HA 0.192 4.717 4.527 -0.003 0.000 0.329 164 F C 0.629 176.533 175.800 0.174 0.000 1.107 164 F CA 0.488 58.612 58.000 0.206 0.000 1.137 164 F CB 1.108 40.220 39.000 0.186 0.000 1.214 164 F HN 0.600 nan 8.300 nan 0.000 0.536 165 D N 1.190 121.219 120.400 -0.618 0.000 1.943 165 D HA 0.131 4.769 4.640 -0.003 0.000 0.555 165 D C 0.606 176.652 176.300 -0.424 0.000 0.861 165 D CA 0.551 54.361 54.000 -0.317 0.000 1.048 165 D CB -0.504 40.209 40.800 -0.145 0.000 1.518 165 D HN 0.705 nan 8.370 nan 0.000 0.494 166 G N 0.656 108.992 108.800 -0.774 0.000 2.712 166 G HA2 0.227 4.185 3.960 -0.003 0.000 0.258 166 G HA3 0.227 4.185 3.960 -0.003 0.000 0.258 166 G C -0.002 174.848 174.900 -0.083 0.000 1.241 166 G CA -0.354 44.538 45.100 -0.347 0.000 0.923 166 G HN 0.225 nan 8.290 nan 0.000 0.548 167 E N -1.494 118.741 120.200 0.059 0.000 2.436 167 E HA 0.127 4.475 4.350 -0.003 0.000 0.262 167 E C -0.130 176.603 176.600 0.221 0.000 1.063 167 E CA 0.076 56.551 56.400 0.125 0.000 0.944 167 E CB 0.505 30.270 29.700 0.109 0.000 0.950 167 E HN 0.289 nan 8.360 nan 0.000 0.444 168 c N 1.746 120.455 118.600 0.181 0.000 2.349 168 c HA 0.501 5.069 4.570 -0.003 0.000 0.361 168 c C 0.982 175.140 174.090 0.113 0.000 1.189 168 c CA -0.678 55.756 56.329 0.174 0.000 2.155 168 c CB 0.919 43.514 42.510 0.143 0.000 2.336 168 c HN 0.825 nan 8.230 nan 0.000 0.540 169 G N 1.091 109.938 108.800 0.079 0.000 2.544 169 G HA2 0.212 4.170 3.960 -0.003 0.000 0.242 169 G HA3 0.212 4.170 3.960 -0.003 0.000 0.242 169 G C 0.229 175.154 174.900 0.042 0.000 1.247 169 G CA 0.015 45.146 45.100 0.051 0.000 0.840 169 G HN 0.830 nan 8.290 nan 0.000 0.578 170 D N -0.029 120.393 120.400 0.036 0.000 2.178 170 D HA -0.024 4.614 4.640 -0.003 0.000 0.201 170 D C 1.242 177.555 176.300 0.020 0.000 0.980 170 D CA 1.314 55.331 54.000 0.029 0.000 0.842 170 D CB 0.268 41.084 40.800 0.025 0.000 0.948 170 D HN 0.502 nan 8.370 nan 0.000 0.472 171 Q N -0.548 119.261 119.800 0.015 0.000 2.433 171 Q HA 0.496 4.834 4.340 -0.003 0.000 0.279 171 Q C -0.661 175.341 176.000 0.003 0.000 1.105 171 Q CA -0.848 54.960 55.803 0.008 0.000 0.815 171 Q CB 2.573 31.313 28.738 0.004 0.000 1.403 171 Q HN 0.026 nan 8.270 nan 0.000 0.435 172 L N 2.431 123.653 121.223 -0.002 0.000 2.462 172 L HA 0.077 4.415 4.340 -0.003 0.000 0.272 172 L C 0.242 177.111 176.870 -0.001 0.000 1.166 172 L CA 0.431 55.266 54.840 -0.009 0.000 0.880 172 L CB 0.049 42.101 42.059 -0.011 0.000 1.142 172 L HN 0.809 nan 8.230 nan 0.000 0.473 173 N N 0.137 118.842 118.700 0.008 0.000 2.162 173 N HA 0.131 4.869 4.740 -0.003 0.000 0.232 173 N C -0.546 175.032 175.510 0.115 0.000 1.361 173 N CA -0.578 52.496 53.050 0.040 0.000 0.786 173 N CB 0.253 38.758 38.487 0.031 0.000 1.290 173 N HN 0.534 nan 8.380 nan 0.000 0.505 174 H N 0.029 119.048 119.070 -0.085 0.000 3.046 174 H HA 0.716 5.270 4.556 -0.003 0.000 0.363 174 H C -1.597 173.650 175.328 -0.136 0.000 1.203 174 H CA -0.597 55.379 56.048 -0.120 0.000 1.169 174 H CB 1.953 31.590 29.762 -0.208 0.000 1.851 174 H HN 0.250 nan 8.280 nan 0.000 0.546 175 A N 4.026 126.500 122.820 -0.577 0.000 2.444 175 A HA 0.567 4.885 4.320 -0.003 0.000 0.332 175 A C -0.223 177.080 177.584 -0.469 0.000 1.430 175 A CA -0.095 51.709 52.037 -0.388 0.000 0.975 175 A CB -0.748 18.090 19.000 -0.270 0.000 1.147 175 A HN 0.578 nan 8.150 nan 0.000 0.524 176 V N 0.531 120.267 119.914 -0.297 0.000 3.302 176 V HA 0.789 4.907 4.120 -0.003 0.000 0.316 176 V C 0.074 176.078 176.094 -0.150 0.000 1.111 176 V CA -1.115 61.043 62.300 -0.236 0.000 1.029 176 V CB 1.697 33.416 31.823 -0.173 0.000 1.170 176 V HN 0.829 nan 8.190 nan 0.000 0.452 177 M N 2.903 122.443 119.600 -0.100 0.000 1.996 177 M HA 0.438 4.916 4.480 -0.003 0.000 0.268 177 M C -1.287 175.025 176.300 0.020 0.000 0.888 177 M CA -0.844 54.431 55.300 -0.042 0.000 0.939 177 M CB 1.190 33.763 32.600 -0.044 0.000 1.736 177 M HN 0.859 nan 8.290 nan 0.000 0.407 178 L N 6.233 127.454 121.223 -0.002 0.000 2.562 178 L HA 0.129 4.467 4.340 -0.003 0.000 0.271 178 L C 0.432 177.369 176.870 0.112 0.000 1.167 178 L CA 0.718 55.574 54.840 0.027 0.000 0.917 178 L CB 0.971 42.969 42.059 -0.102 0.000 1.187 178 L HN 0.657 nan 8.230 nan 0.000 0.482 179 V N 2.540 122.582 119.914 0.214 0.000 3.643 179 V HA 0.781 4.899 4.120 -0.003 0.000 0.280 179 V C 0.779 177.104 176.094 0.386 0.000 1.351 179 V CA 0.590 63.066 62.300 0.294 0.000 1.073 179 V CB -0.512 31.508 31.823 0.328 0.000 0.863 179 V HN 0.968 nan 8.190 nan 0.000 0.436 180 G N 0.419 109.432 108.800 0.355 0.000 2.341 180 G HA2 0.592 4.550 3.960 -0.003 0.000 0.299 180 G HA3 0.592 4.550 3.960 -0.003 0.000 0.299 180 G C -1.438 173.778 174.900 0.526 0.000 1.274 180 G CA 0.018 45.383 45.100 0.441 0.000 0.853 180 G HN 1.001 nan 8.290 nan 0.000 0.493 200 Y N 3.734 124.201 120.300 0.278 0.000 2.304 200 Y HA 0.574 5.122 4.550 -0.003 0.000 0.327 200 Y C 0.223 176.294 175.900 0.286 0.000 1.209 200 Y CA -0.678 57.556 58.100 0.223 0.000 1.299 200 Y CB 1.038 39.605 38.460 0.178 0.000 1.249 200 Y HN 0.604 nan 8.280 nan 0.000 0.519 201 I N 5.626 126.449 120.570 0.422 0.000 2.359 201 I HA 0.336 4.504 4.170 -0.003 0.000 0.284 201 I C -0.584 175.737 176.117 0.341 0.000 1.018 201 I CA -0.414 61.105 61.300 0.365 0.000 1.173 201 I CB 0.466 38.625 38.000 0.265 0.000 1.326 201 I HN 0.407 nan 8.210 nan 0.000 0.462 202 I N 2.905 123.678 120.570 0.339 0.000 2.509 202 I HA 0.577 4.745 4.170 -0.003 0.000 0.293 202 I C -0.574 175.737 176.117 0.324 0.000 1.020 202 I CA -0.894 60.570 61.300 0.273 0.000 1.088 202 I CB 1.901 39.989 38.000 0.147 0.000 1.267 202 I HN 0.472 nan 8.210 nan 0.000 0.430 203 K N 4.021 124.554 120.400 0.222 0.000 2.138 203 K HA 0.303 4.621 4.320 -0.003 0.000 0.251 203 K C -0.534 175.946 176.600 -0.200 0.000 1.015 203 K CA -0.319 55.910 56.287 -0.096 0.000 0.917 203 K CB 0.761 33.188 32.500 -0.121 0.000 1.021 203 K HN 0.788 nan 8.250 nan 0.000 0.485 204 N N -0.859 117.612 118.700 -0.382 0.000 2.647 204 N HA 0.141 4.879 4.740 -0.003 0.000 0.266 204 N C -0.803 174.351 175.510 -0.593 0.000 1.373 204 N CA -0.440 52.289 53.050 -0.534 0.000 0.807 204 N CB 1.926 39.973 38.487 -0.734 0.000 1.513 204 N HN 0.543 nan 8.380 nan 0.000 0.505 205 S N -0.642 114.579 115.700 -0.799 0.000 2.572 205 S HA 0.230 4.698 4.470 -0.003 0.000 0.228 205 S C -0.298 173.972 174.600 -0.550 0.000 0.963 205 S CA -0.478 57.278 58.200 -0.739 0.000 0.939 205 S CB -0.256 62.420 63.200 -0.874 0.000 0.804 205 S HN 0.457 nan 8.310 nan 0.000 0.480 206 W N 2.470 123.493 121.300 -0.462 0.000 1.828 206 W HA 0.577 5.235 4.660 -0.003 0.000 0.369 206 W C 1.326 177.729 176.519 -0.193 0.000 0.764 206 W CA -0.777 56.332 57.345 -0.394 0.000 1.660 206 W CB -0.694 28.394 29.460 -0.621 0.000 1.843 206 W HN 0.476 nan 8.180 nan 0.000 0.286 207 G N 1.474 110.273 108.800 -0.001 0.000 3.444 207 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.222 207 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.222 207 G C 0.991 175.922 174.900 0.051 0.000 1.358 207 G CA 1.923 47.041 45.100 0.030 0.000 0.880 207 G HN 0.611 nan 8.290 nan 0.000 0.555 208 Q N -3.064 116.806 119.800 0.116 0.000 4.764 208 Q HA -0.173 4.165 4.340 -0.003 0.000 0.237 208 Q C 0.403 176.515 176.000 0.186 0.000 0.753 208 Q CA 1.556 57.444 55.803 0.142 0.000 1.007 208 Q CB -1.749 27.051 28.738 0.103 0.000 0.646 208 Q HN 0.651 nan 8.270 nan 0.000 1.113 209 Q N 0.141 120.054 119.800 0.189 0.000 2.399 209 Q HA 0.318 4.656 4.340 -0.003 0.000 0.307 209 Q C -0.882 175.284 176.000 0.276 0.000 0.933 209 Q CA 0.543 56.454 55.803 0.179 0.000 0.995 209 Q CB -0.163 28.650 28.738 0.124 0.000 1.191 209 Q HN 0.418 nan 8.270 nan 0.000 0.426 210 W N -0.497 120.867 121.300 0.107 0.000 3.274 210 W HA 0.479 5.138 4.660 -0.003 0.000 0.327 210 W C 0.329 176.961 176.519 0.189 0.000 1.172 210 W CA 0.148 57.582 57.345 0.148 0.000 1.217 210 W CB 1.034 30.617 29.460 0.205 0.000 1.376 210 W HN 0.393 nan 8.180 nan 0.000 0.507 211 G N 2.998 111.381 108.800 -0.694 0.000 2.591 211 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.278 211 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.278 211 G C -0.031 174.802 174.900 -0.111 0.000 1.293 211 G CA 0.334 45.094 45.100 -0.567 0.000 0.930 211 G HN 1.015 nan 8.290 nan 0.000 0.562 212 E N 0.726 120.972 120.200 0.076 0.000 1.939 212 E HA 0.224 4.572 4.350 -0.003 0.000 0.259 212 E C 1.353 178.122 176.600 0.281 0.000 1.259 212 E CA 0.381 56.865 56.400 0.139 0.000 0.971 212 E CB -0.321 29.478 29.700 0.165 0.000 1.055 212 E HN 0.644 nan 8.360 nan 0.000 0.420 213 R N 3.214 123.842 120.500 0.214 0.000 3.722 213 R HA -0.276 4.062 4.340 -0.003 0.000 0.284 213 R C 0.549 177.067 176.300 0.362 0.000 1.165 213 R CA 0.855 57.120 56.100 0.275 0.000 0.779 213 R CB -1.760 28.701 30.300 0.268 0.000 1.179 213 R HN 0.956 nan 8.270 nan 0.000 0.491 214 G N -1.887 107.120 108.800 0.345 0.000 2.141 214 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.195 214 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.195 214 G C -0.315 174.592 174.900 0.012 0.000 1.012 214 G CA -0.007 45.259 45.100 0.277 0.000 0.696 214 G HN 0.250 nan 8.290 nan 0.000 0.508 215 F N -0.659 119.465 119.950 0.290 0.000 2.588 215 F HA 0.770 5.295 4.527 -0.003 0.000 0.310 215 F C 0.059 175.860 175.800 0.001 0.000 1.082 215 F CA -1.359 56.773 58.000 0.218 0.000 0.929 215 F CB 1.675 40.764 39.000 0.150 0.000 1.254 215 F HN 0.016 nan 8.300 nan 0.000 0.455 216 I N 2.382 123.016 120.570 0.107 0.000 2.648 216 I HA 0.443 4.611 4.170 -0.003 0.000 0.304 216 I C -1.262 174.839 176.117 -0.026 0.000 1.009 216 I CA -0.654 60.374 61.300 -0.453 0.000 1.114 216 I CB 1.882 39.394 38.000 -0.813 0.000 1.293 216 I HN 0.588 nan 8.210 nan 0.000 0.449 217 N N 6.969 125.666 118.700 -0.004 0.000 2.354 217 N HA 0.508 5.246 4.740 -0.003 0.000 0.287 217 N C -1.020 174.680 175.510 0.316 0.000 1.016 217 N CA -0.290 52.925 53.050 0.276 0.000 0.871 217 N CB 2.843 41.477 38.487 0.246 0.000 1.299 217 N HN 0.531 nan 8.380 nan 0.000 0.482 218 I N 0.187 121.009 120.570 0.420 0.000 2.608 218 I HA 0.229 4.397 4.170 -0.003 0.000 0.295 218 I C -0.296 176.081 176.117 0.434 0.000 1.049 218 I CA -0.777 60.795 61.300 0.453 0.000 1.063 218 I CB 2.340 40.591 38.000 0.418 0.000 1.248 218 I HN 0.379 nan 8.210 nan 0.000 0.424 219 E N 4.929 125.347 120.200 0.362 0.000 2.152 219 E HA 0.289 4.637 4.350 -0.003 0.000 0.285 219 E C -1.103 175.617 176.600 0.200 0.000 1.043 219 E CA -0.054 56.503 56.400 0.262 0.000 0.839 219 E CB 1.064 30.884 29.700 0.200 0.000 1.069 219 E HN 0.582 nan 8.360 nan 0.000 0.399 220 T N 2.861 117.473 114.554 0.097 0.000 2.887 220 T HA 0.149 4.497 4.350 -0.003 0.000 0.292 220 T C -0.670 174.030 174.700 0.001 0.000 1.087 220 T CA -0.888 61.233 62.100 0.033 0.000 1.009 220 T CB 1.041 69.857 68.868 -0.086 0.000 1.203 220 T HN 0.690 nan 8.240 nan 0.000 0.518 221 D N 1.369 121.783 120.400 0.023 0.000 2.356 221 D HA 0.105 4.743 4.640 -0.003 0.000 0.258 221 D C 0.863 177.176 176.300 0.022 0.000 1.279 221 D CA -0.264 53.753 54.000 0.029 0.000 1.016 221 D CB 0.546 41.373 40.800 0.044 0.000 1.107 221 D HN 0.467 nan 8.370 nan 0.000 0.544 222 E N -0.017 120.203 120.200 0.034 0.000 2.049 222 E HA -0.140 4.208 4.350 -0.003 0.000 0.198 222 E C 2.239 178.900 176.600 0.102 0.000 1.007 222 E CA 1.373 57.798 56.400 0.042 0.000 0.809 222 E CB -0.466 29.255 29.700 0.035 0.000 0.749 222 E HN 0.432 nan 8.360 nan 0.000 0.450 223 S N -1.472 114.288 115.700 0.099 0.000 2.336 223 S HA 0.109 4.577 4.470 -0.003 0.000 0.216 223 S C 1.564 176.237 174.600 0.121 0.000 1.032 223 S CA 1.270 59.547 58.200 0.128 0.000 0.973 223 S CB 0.283 63.537 63.200 0.091 0.000 0.888 223 S HN 0.518 nan 8.310 nan 0.000 0.455 224 G N 0.009 108.862 108.800 0.090 0.000 2.370 224 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.174 224 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.174 224 G C 0.708 175.706 174.900 0.163 0.000 1.002 224 G CA 0.080 45.242 45.100 0.104 0.000 0.730 224 G HN 0.341 nan 8.290 nan 0.000 0.497 225 L N 0.455 121.742 121.223 0.107 0.000 2.137 225 L HA 0.024 4.362 4.340 -0.003 0.000 0.213 225 L C 2.066 178.991 176.870 0.091 0.000 1.085 225 L CA 1.335 56.226 54.840 0.085 0.000 0.760 225 L CB -0.165 41.928 42.059 0.057 0.000 0.893 225 L HN 0.490 nan 8.230 nan 0.000 0.434 226 M N 1.277 120.938 119.600 0.102 0.000 2.220 226 M HA 0.137 4.615 4.480 -0.003 0.000 0.343 226 M C -0.355 176.040 176.300 0.158 0.000 1.470 226 M CA 0.297 55.662 55.300 0.108 0.000 1.161 226 M CB 0.178 32.837 32.600 0.097 0.000 1.737 226 M HN 0.075 nan 8.290 nan 0.000 0.464 227 R N 3.671 124.251 120.500 0.133 0.000 2.407 227 R HA 0.353 4.691 4.340 -0.003 0.000 0.303 227 R C -0.895 175.487 176.300 0.136 0.000 0.981 227 R CA -0.805 55.383 56.100 0.146 0.000 0.905 227 R CB 1.313 31.653 30.300 0.068 0.000 1.099 227 R HN 0.432 nan 8.270 nan 0.000 0.459 228 K N 1.502 122.007 120.400 0.175 0.000 2.262 228 K HA 0.161 4.479 4.320 -0.003 0.000 0.282 228 K C -0.347 176.338 176.600 0.140 0.000 1.066 228 K CA -0.160 56.240 56.287 0.188 0.000 0.901 228 K CB 0.407 33.080 32.500 0.287 0.000 1.089 228 K HN 0.823 nan 8.250 nan 0.000 0.476 229 c N 2.272 120.943 118.600 0.117 0.000 4.741 229 c HA -0.107 4.461 4.570 -0.003 0.000 0.252 229 c C 1.167 175.271 174.090 0.024 0.000 1.314 229 c CA 0.215 56.587 56.329 0.072 0.000 1.567 229 c CB -2.311 40.233 42.510 0.057 0.000 1.662 229 c HN 1.199 nan 8.230 nan 0.000 0.684 230 G N -0.673 108.143 108.800 0.026 0.000 2.137 230 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.237 230 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.237 230 G C -0.155 174.725 174.900 -0.034 0.000 1.002 230 G CA 0.263 45.362 45.100 -0.002 0.000 0.702 230 G HN 1.698 nan 8.290 nan 0.000 0.515 231 L N 0.633 121.834 121.223 -0.036 0.000 2.737 231 L HA 0.468 4.806 4.340 -0.003 0.000 0.288 231 L C 1.484 178.272 176.870 -0.137 0.000 1.185 231 L CA 1.654 56.438 54.840 -0.093 0.000 1.127 231 L CB -0.550 41.461 42.059 -0.080 0.000 1.432 231 L HN 1.466 nan 8.230 nan 0.000 0.449 232 G N 1.457 110.182 108.800 -0.125 0.000 2.205 232 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.180 232 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.180 232 G C 0.912 175.743 174.900 -0.114 0.000 1.004 232 G CA 0.218 45.236 45.100 -0.138 0.000 0.670 232 G HN 0.516 nan 8.290 nan 0.000 0.496 233 T N 1.038 115.543 114.554 -0.081 0.000 2.653 233 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 233 T C 0.808 175.454 174.700 -0.090 0.000 1.037 233 T CA 1.900 63.959 62.100 -0.068 0.000 1.159 233 T CB -0.178 68.667 68.868 -0.038 0.000 0.859 233 T HN 0.522 nan 8.240 nan 0.000 0.449 234 D N 1.154 121.508 120.400 -0.077 0.000 2.193 234 D HA 0.606 5.244 4.640 -0.003 0.000 0.244 234 D C -0.539 175.666 176.300 -0.158 0.000 1.064 234 D CA -0.048 53.891 54.000 -0.101 0.000 0.845 234 D CB 1.693 42.534 40.800 0.070 0.000 1.148 234 D HN 0.337 nan 8.370 nan 0.000 0.464 235 A N 2.380 124.966 122.820 -0.390 0.000 2.488 235 A HA 0.724 5.042 4.320 -0.003 0.000 0.298 235 A C -1.569 175.688 177.584 -0.546 0.000 1.044 235 A CA -0.676 51.187 52.037 -0.290 0.000 0.693 235 A CB 1.119 19.987 19.000 -0.219 0.000 1.272 235 A HN 0.428 nan 8.150 nan 0.000 0.402 236 F N 1.249 121.248 119.950 0.082 0.000 2.588 236 F HA 0.552 5.077 4.527 -0.004 0.000 0.314 236 F C -0.348 175.523 175.800 0.118 0.000 1.134 236 F CA -0.318 57.773 58.000 0.152 0.000 0.961 236 F CB 2.108 41.268 39.000 0.267 0.000 1.239 236 F HN 0.422 nan 8.300 nan 0.000 0.448 237 I N 5.246 125.934 120.570 0.197 0.000 2.378 237 I HA 0.392 4.560 4.170 -0.003 0.000 0.291 237 I C -2.353 173.688 176.117 -0.127 0.000 0.992 237 I CA -2.197 59.126 61.300 0.038 0.000 1.154 237 I CB 2.061 40.069 38.000 0.014 0.000 1.315 237 I HN 0.228 nan 8.210 nan 0.000 0.448 238 P HA 0.287 nan 4.420 nan 0.000 0.274 238 P C -1.115 176.096 177.300 -0.149 0.000 1.237 238 P CA -0.305 62.532 63.100 -0.439 0.000 0.793 238 P CB 1.168 32.571 31.700 -0.497 0.000 0.977 239 L N 2.598 123.765 121.223 -0.093 0.000 2.372 239 L HA 0.315 4.654 4.340 -0.003 0.000 0.273 239 L C 1.205 178.068 176.870 -0.011 0.000 0.989 239 L CA -0.651 54.169 54.840 -0.033 0.000 0.841 239 L CB 1.584 43.632 42.059 -0.017 0.000 1.225 239 L HN 0.212 nan 8.230 nan 0.000 0.414 240 I N 1.513 122.076 120.570 -0.012 0.000 3.684 240 I HA 0.076 4.245 4.170 -0.003 0.000 0.304 240 I C 0.774 176.867 176.117 -0.041 0.000 1.278 240 I CA 0.729 62.020 61.300 -0.015 0.000 1.272 240 I CB -1.205 36.725 38.000 -0.117 0.000 1.029 240 I HN 0.744 nan 8.210 nan 0.000 0.458 241 E N 0.000 120.185 120.200 -0.024 0.000 2.725 241 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 241 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 241 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440