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 3q64_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERSVVHSTFI IERLYPAPPS KVFFALGNAD AKRRWFTDPD NPXPGRFEXD DATA SEQUENCE FRVGGKEVNA GGPKDGPIHV YTATYQDIVP DQRIVYSYDX LFGETRISVS DATA SEQUENCE LATIQLFAEG EGTRLVLTEQ GAFLDGHDTP STREHGTGVL LDLLDAFLDK DATA SEQUENCE TTLEH 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.579 176.600 -0.036 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 R N 1.308 121.791 120.500 -0.028 0.000 2.368 4 R HA 0.632 4.972 4.340 -0.000 0.000 0.302 4 R C -0.338 175.939 176.300 -0.038 0.000 1.002 4 R CA -0.485 55.594 56.100 -0.035 0.000 0.929 4 R CB 1.455 31.744 30.300 -0.019 0.000 1.073 4 R HN 0.660 nan 8.270 nan 0.000 0.464 5 S N -0.530 115.138 115.700 -0.053 0.000 2.588 5 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 5 S C -1.053 173.508 174.600 -0.065 0.000 1.157 5 S CA -0.858 57.313 58.200 -0.048 0.000 0.824 5 S CB 1.759 64.930 63.200 -0.049 0.000 1.126 5 S HN 0.167 nan 8.310 nan 0.000 0.464 6 V N 1.010 120.882 119.914 -0.071 0.000 2.760 6 V HA 0.631 4.751 4.120 -0.000 0.000 0.309 6 V C -0.906 175.096 176.094 -0.153 0.000 1.077 6 V CA -0.677 61.531 62.300 -0.152 0.000 0.910 6 V CB 1.888 33.562 31.823 -0.248 0.000 1.008 6 V HN 0.868 nan 8.190 nan 0.000 0.424 7 V N 3.800 123.641 119.914 -0.121 0.000 2.398 7 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 7 V C -0.590 175.479 176.094 -0.042 0.000 1.026 7 V CA -0.570 61.713 62.300 -0.028 0.000 0.868 7 V CB 1.447 33.295 31.823 0.041 0.000 0.982 7 V HN 0.923 nan 8.190 nan 0.000 0.443 8 H N 2.020 121.175 119.070 0.141 0.000 2.458 8 H HA 0.747 5.302 4.556 -0.000 0.000 0.330 8 H C -0.053 175.376 175.328 0.169 0.000 1.111 8 H CA 0.005 56.135 56.048 0.136 0.000 1.245 8 H CB 1.711 31.505 29.762 0.053 0.000 1.456 8 H HN 0.658 nan 8.280 nan 0.000 0.488 9 S N 1.511 117.413 115.700 0.337 0.000 2.537 9 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 9 S C -1.184 173.556 174.600 0.233 0.000 1.142 9 S CA -0.694 57.672 58.200 0.277 0.000 0.870 9 S CB 1.342 64.719 63.200 0.296 0.000 1.112 9 S HN 0.605 nan 8.310 nan 0.000 0.466 10 T N 3.962 118.618 114.554 0.170 0.000 2.824 10 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 10 T C -0.959 173.845 174.700 0.174 0.000 0.993 10 T CA -0.393 61.758 62.100 0.084 0.000 0.967 10 T CB 0.459 69.347 68.868 0.033 0.000 0.960 10 T HN 0.504 nan 8.240 nan 0.000 0.441 11 F N 1.256 121.272 119.950 0.111 0.000 2.593 11 F HA 0.898 5.425 4.527 -0.001 0.000 0.320 11 F C -1.339 174.517 175.800 0.095 0.000 1.060 11 F CA -1.568 56.491 58.000 0.099 0.000 0.940 11 F CB 1.124 40.189 39.000 0.109 0.000 1.268 11 F HN 0.340 nan 8.300 nan 0.000 0.475 12 I N 3.387 124.156 120.570 0.331 0.000 2.498 12 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 12 I C -0.963 175.327 176.117 0.288 0.000 1.032 12 I CA -0.678 60.757 61.300 0.225 0.000 1.073 12 I CB 2.144 40.226 38.000 0.136 0.000 1.251 12 I HN 0.563 nan 8.210 nan 0.000 0.426 13 I N 5.350 126.087 120.570 0.278 0.000 2.436 13 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 13 I C -0.330 175.879 176.117 0.155 0.000 1.010 13 I CA -0.482 60.945 61.300 0.211 0.000 1.098 13 I CB 1.998 40.140 38.000 0.238 0.000 1.266 13 I HN 0.601 nan 8.210 nan 0.000 0.434 14 E N 6.645 126.906 120.200 0.103 0.000 2.171 14 E HA 0.528 4.878 4.350 -0.000 0.000 0.271 14 E C -1.139 175.467 176.600 0.010 0.000 0.916 14 E CA -0.808 55.638 56.400 0.077 0.000 0.774 14 E CB 1.318 31.056 29.700 0.063 0.000 1.128 14 E HN 0.414 nan 8.360 nan 0.000 0.403 15 R N 3.557 124.034 120.500 -0.038 0.000 2.744 15 R HA 0.495 4.835 4.340 -0.000 0.000 0.279 15 R C -0.905 175.178 176.300 -0.362 0.000 0.977 15 R CA -0.842 55.109 56.100 -0.247 0.000 0.906 15 R CB 1.317 31.386 30.300 -0.385 0.000 1.197 15 R HN 0.577 nan 8.270 nan 0.000 0.463 16 L N 3.024 123.994 121.223 -0.421 0.000 2.307 16 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 16 L C -0.900 175.684 176.870 -0.477 0.000 1.023 16 L CA -0.829 53.828 54.840 -0.304 0.000 0.810 16 L CB 0.821 42.800 42.059 -0.134 0.000 1.231 16 L HN 0.409 nan 8.230 nan 0.000 0.423 17 Y N 2.564 122.876 120.300 0.021 0.000 2.409 17 Y HA 0.360 4.911 4.550 0.001 0.000 0.343 17 Y C -1.672 174.231 175.900 0.006 0.000 0.973 17 Y CA -2.083 56.019 58.100 0.004 0.000 1.064 17 Y CB 1.288 39.746 38.460 -0.002 0.000 1.207 17 Y HN 0.395 nan 8.280 nan 0.000 0.452 18 P HA -0.059 nan 4.420 nan 0.000 0.223 18 P C 0.208 177.551 177.300 0.073 0.000 1.151 18 P CA 0.834 63.983 63.100 0.082 0.000 0.787 18 P CB 0.138 31.867 31.700 0.049 0.000 0.788 19 A N 1.680 124.549 122.820 0.083 0.000 2.407 19 A HA 0.422 4.742 4.320 -0.000 0.000 0.248 19 A C -2.100 175.523 177.584 0.064 0.000 1.082 19 A CA -1.347 50.715 52.037 0.043 0.000 0.785 19 A CB -0.679 18.325 19.000 0.005 0.000 1.020 19 A HN 0.061 nan 8.150 nan 0.000 0.489 20 P HA 0.203 nan 4.420 nan 0.000 0.274 20 P C -2.247 175.093 177.300 0.067 0.000 1.246 20 P CA -1.460 61.672 63.100 0.053 0.000 0.795 20 P CB 0.061 31.779 31.700 0.030 0.000 1.006 21 P HA -0.210 nan 4.420 nan 0.000 0.216 21 P C 1.865 179.230 177.300 0.108 0.000 1.150 21 P CA 2.199 65.349 63.100 0.084 0.000 0.843 21 P CB -0.456 31.272 31.700 0.047 0.000 0.787 22 S N -0.820 114.925 115.700 0.074 0.000 2.383 22 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 22 S C 1.835 176.540 174.600 0.175 0.000 1.030 22 S CA 1.094 59.357 58.200 0.105 0.000 1.002 22 S CB -0.892 62.335 63.200 0.044 0.000 0.829 22 S HN 0.069 nan 8.310 nan 0.000 0.467 23 K N 1.086 121.551 120.400 0.109 0.000 2.062 23 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 23 K C 2.312 179.001 176.600 0.149 0.000 1.051 23 K CA 1.021 57.370 56.287 0.104 0.000 0.941 23 K CB -0.991 31.522 32.500 0.021 0.000 0.719 23 K HN 0.400 nan 8.250 nan 0.000 0.440 24 V N 1.154 121.126 119.914 0.096 0.000 2.358 24 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 24 V C 2.149 178.301 176.094 0.096 0.000 1.047 24 V CA 1.513 63.827 62.300 0.023 0.000 1.035 24 V CB -0.576 31.243 31.823 -0.006 0.000 0.658 24 V HN 0.098 nan 8.190 nan 0.000 0.452 25 F N 0.220 120.192 119.950 0.036 0.000 2.134 25 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 25 F C 2.127 177.929 175.800 0.004 0.000 1.097 25 F CA 1.759 59.776 58.000 0.028 0.000 1.264 25 F CB -0.410 38.625 39.000 0.058 0.000 1.001 25 F HN 0.178 nan 8.300 nan 0.000 0.479 26 F N 0.846 120.851 119.950 0.092 0.000 2.095 26 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 26 F C 2.324 178.080 175.800 -0.074 0.000 1.104 26 F CA 1.690 59.687 58.000 -0.005 0.000 1.232 26 F CB -0.866 38.176 39.000 0.070 0.000 0.987 26 F HN -0.024 nan 8.300 nan 0.000 0.475 27 A N 0.069 122.964 122.820 0.125 0.000 2.019 27 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 27 A C 2.160 179.731 177.584 -0.022 0.000 1.164 27 A CA 1.817 53.910 52.037 0.092 0.000 0.644 27 A CB -0.966 18.100 19.000 0.110 0.000 0.805 27 A HN 0.533 nan 8.150 nan 0.000 0.449 28 L N -2.091 118.999 121.223 -0.223 0.000 2.354 28 L HA 0.143 4.482 4.340 -0.000 0.000 0.212 28 L C 2.384 178.803 176.870 -0.752 0.000 1.091 28 L CA 0.774 55.424 54.840 -0.317 0.000 0.828 28 L CB -0.052 41.831 42.059 -0.293 0.000 0.973 28 L HN 0.440 nan 8.230 nan 0.000 0.461 29 G N -1.246 106.871 108.800 -1.138 0.000 2.939 29 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 29 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 29 G C 0.175 174.378 174.900 -1.162 0.000 1.125 29 G CA -0.248 43.654 45.100 -1.996 0.000 0.766 29 G HN 0.208 nan 8.290 nan 0.000 0.541 30 N N 0.321 118.504 118.700 -0.862 0.000 2.422 30 N HA 0.513 5.253 4.740 -0.000 0.000 0.266 30 N C 1.365 176.628 175.510 -0.411 0.000 1.007 30 N CA 0.208 52.845 53.050 -0.689 0.000 0.941 30 N CB 1.532 39.253 38.487 -1.276 0.000 1.115 30 N HN -0.049 nan 8.380 nan 0.000 0.492 31 A N 3.245 125.943 122.820 -0.203 0.000 1.877 31 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 31 A C 1.628 179.219 177.584 0.012 0.000 1.186 31 A CA 1.597 53.632 52.037 -0.003 0.000 0.620 31 A CB -0.523 18.492 19.000 0.025 0.000 0.822 31 A HN 0.785 nan 8.150 nan 0.000 0.443 32 D N -0.088 120.291 120.400 -0.035 0.000 2.104 32 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 32 D C 2.261 178.537 176.300 -0.040 0.000 0.994 32 D CA 1.650 55.647 54.000 -0.005 0.000 0.830 32 D CB -0.401 40.423 40.800 0.041 0.000 0.959 32 D HN 0.415 nan 8.370 nan 0.000 0.452 33 A N 0.619 123.386 122.820 -0.088 0.000 1.855 33 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 33 A C 2.087 179.466 177.584 -0.340 0.000 1.191 33 A CA 1.692 53.709 52.037 -0.034 0.000 0.613 33 A CB -0.492 18.505 19.000 -0.005 0.000 0.829 33 A HN 0.142 nan 8.150 nan 0.000 0.442 34 K N -0.549 119.577 120.400 -0.457 0.000 2.147 34 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 34 K C 2.281 178.171 176.600 -1.184 0.000 1.049 34 K CA 1.349 57.098 56.287 -0.897 0.000 0.936 34 K CB -0.159 31.966 32.500 -0.625 0.000 0.722 34 K HN 0.432 nan 8.250 nan 0.000 0.446 35 R N 0.625 120.625 120.500 -0.833 0.000 2.127 35 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 35 R C 1.897 177.878 176.300 -0.532 0.000 1.134 35 R CA 1.343 56.957 56.100 -0.810 0.000 0.975 35 R CB 0.057 30.223 30.300 -0.224 0.000 0.865 35 R HN 0.162 nan 8.270 nan 0.000 0.447 36 R N -0.548 119.737 120.500 -0.359 0.000 2.193 36 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 36 R C 1.507 177.769 176.300 -0.063 0.000 1.055 36 R CA 1.390 57.422 56.100 -0.112 0.000 0.995 36 R CB 0.045 30.432 30.300 0.144 0.000 0.893 36 R HN 0.559 nan 8.270 nan 0.000 0.459 37 W N -1.909 119.163 121.300 -0.381 0.000 3.097 37 W HA 0.227 4.887 4.660 0.000 0.000 0.245 37 W C -0.083 176.326 176.519 -0.183 0.000 1.120 37 W CA -0.481 56.702 57.345 -0.270 0.000 1.468 37 W CB -0.354 28.863 29.460 -0.405 0.000 0.851 37 W HN -0.244 nan 8.180 nan 0.000 0.692 38 F N 4.397 123.610 119.950 -1.230 0.000 2.566 38 F HA 0.560 5.087 4.527 0.000 0.000 0.349 38 F C -0.490 174.914 175.800 -0.660 0.000 1.245 38 F CA -0.116 57.194 58.000 -1.149 0.000 1.169 38 F CB 0.007 38.002 39.000 -1.676 0.000 1.470 38 F HN -0.213 nan 8.300 nan 0.000 0.634 39 T N 3.562 117.903 114.554 -0.355 0.000 2.792 39 T HA 0.179 4.529 4.350 -0.000 0.000 0.303 39 T C -1.718 172.868 174.700 -0.190 0.000 1.310 39 T CA -0.750 61.131 62.100 -0.364 0.000 1.007 39 T CB 1.387 70.098 68.868 -0.261 0.000 1.335 39 T HN 0.332 nan 8.240 nan 0.000 0.504 40 D N 2.108 122.401 120.400 -0.179 0.000 2.365 40 D HA 0.348 4.988 4.640 -0.000 0.000 0.237 40 D C -1.612 174.646 176.300 -0.070 0.000 1.190 40 D CA -2.151 51.788 54.000 -0.102 0.000 0.867 40 D CB 1.740 42.467 40.800 -0.122 0.000 1.050 40 D HN 0.141 nan 8.370 nan 0.000 0.491 41 P HA -0.099 nan 4.420 nan 0.000 0.218 41 P C 0.493 177.779 177.300 -0.024 0.000 1.148 41 P CA 0.967 64.058 63.100 -0.014 0.000 0.822 41 P CB 0.299 32.007 31.700 0.013 0.000 0.784 42 D N -2.032 118.348 120.400 -0.032 0.000 2.323 42 D HA -0.034 4.606 4.640 -0.000 0.000 0.209 42 D C 0.676 176.942 176.300 -0.056 0.000 0.973 42 D CA 0.730 54.707 54.000 -0.038 0.000 0.874 42 D CB -0.266 40.510 40.800 -0.040 0.000 0.930 42 D HN 0.324 nan 8.370 nan 0.000 0.521 43 N N 0.764 119.421 118.700 -0.070 0.000 2.785 43 N HA 0.081 4.821 4.740 -0.000 0.000 0.224 43 N C -2.933 172.524 175.510 -0.089 0.000 1.448 43 N CA -0.812 52.190 53.050 -0.080 0.000 0.748 43 N CB 1.605 40.029 38.487 -0.104 0.000 1.385 43 N HN -0.187 nan 8.380 nan 0.000 0.538 47 G N 1.069 109.866 108.800 -0.005 0.000 2.479 47 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 47 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 47 G C 1.538 176.444 174.900 0.011 0.000 1.115 47 G CA 0.684 45.787 45.100 0.005 0.000 0.757 47 G HN 0.192 nan 8.290 nan 0.000 0.560 48 R N -0.948 119.560 120.500 0.013 0.000 2.312 48 R HA 0.175 4.515 4.340 -0.000 0.000 0.205 48 R C 0.025 176.336 176.300 0.018 0.000 0.904 48 R CA -0.654 55.449 56.100 0.005 0.000 1.052 48 R CB -0.218 30.079 30.300 -0.006 0.000 1.014 48 R HN 0.389 nan 8.270 nan 0.000 0.503 49 F N 2.442 122.328 119.950 -0.107 0.000 2.467 49 F HA 0.115 4.642 4.527 -0.000 0.000 0.362 49 F C 0.190 175.947 175.800 -0.072 0.000 1.090 49 F CA 0.101 58.029 58.000 -0.120 0.000 1.202 49 F CB 0.540 39.428 39.000 -0.187 0.000 1.113 49 F HN -0.167 nan 8.300 nan 0.000 0.541 53 F N 5.629 125.484 119.950 -0.157 0.000 2.652 53 F HA 0.373 4.900 4.527 -0.000 0.000 0.352 53 F C 0.267 175.893 175.800 -0.290 0.000 1.259 53 F CA 0.068 57.830 58.000 -0.396 0.000 1.249 53 F CB -0.243 38.518 39.000 -0.399 0.000 1.628 53 F HN 0.324 nan 8.300 nan 0.000 0.654 54 R N 2.115 122.334 120.500 -0.469 0.000 2.692 54 R HA 0.555 4.895 4.340 -0.000 0.000 0.269 54 R C -1.864 174.326 176.300 -0.183 0.000 1.030 54 R CA -1.182 54.724 56.100 -0.323 0.000 0.882 54 R CB 0.710 30.936 30.300 -0.124 0.000 1.250 54 R HN -0.005 nan 8.270 nan 0.000 0.465 55 V N 2.029 121.866 119.914 -0.128 0.000 2.557 55 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 55 V C 1.519 177.621 176.094 0.014 0.000 1.026 55 V CA 1.997 64.286 62.300 -0.018 0.000 1.137 55 V CB 0.484 32.295 31.823 -0.020 0.000 0.917 55 V HN 1.116 nan 8.190 nan 0.000 0.484 56 G N 3.738 112.570 108.800 0.053 0.000 2.217 56 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 56 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 56 G C 0.583 175.513 174.900 0.050 0.000 0.990 56 G CA -0.062 45.060 45.100 0.036 0.000 0.627 56 G HN 1.367 nan 8.290 nan 0.000 0.522 57 G N 0.165 109.022 108.800 0.094 0.000 2.503 57 G HA2 0.505 4.465 3.960 -0.000 0.000 0.257 57 G HA3 0.505 4.465 3.960 -0.000 0.000 0.257 57 G C -0.028 174.961 174.900 0.149 0.000 1.214 57 G CA -0.203 44.967 45.100 0.116 0.000 0.839 57 G HN 0.265 nan 8.290 nan 0.000 0.559 58 K N 0.497 120.944 120.400 0.078 0.000 2.123 58 K HA 0.377 4.697 4.320 -0.000 0.000 0.259 58 K C -0.458 176.157 176.600 0.025 0.000 0.960 58 K CA -0.482 55.814 56.287 0.015 0.000 0.872 58 K CB 2.532 35.020 32.500 -0.021 0.000 1.079 58 K HN 0.728 nan 8.250 nan 0.000 0.440 59 E N 1.690 121.873 120.200 -0.028 0.000 2.234 59 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 59 E C -1.461 175.129 176.600 -0.016 0.000 0.877 59 E CA -0.763 55.621 56.400 -0.026 0.000 0.758 59 E CB 1.716 31.475 29.700 0.100 0.000 1.170 59 E HN 0.173 nan 8.360 nan 0.000 0.415 60 V N 3.847 123.711 119.914 -0.084 0.000 2.656 60 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 60 V C -0.467 175.653 176.094 0.043 0.000 1.051 60 V CA -0.926 61.380 62.300 0.010 0.000 0.893 60 V CB 1.958 33.755 31.823 -0.043 0.000 0.999 60 V HN 0.690 nan 8.190 nan 0.000 0.426 61 N N 1.481 120.281 118.700 0.166 0.000 2.416 61 N HA 0.867 5.607 4.740 -0.000 0.000 0.276 61 N C -1.245 174.281 175.510 0.027 0.000 1.261 61 N CA -0.100 52.980 53.050 0.049 0.000 0.790 61 N CB 2.510 40.858 38.487 -0.231 0.000 1.554 61 N HN 0.994 nan 8.380 nan 0.000 0.481 62 A N -0.100 122.691 122.820 -0.049 0.000 2.498 62 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 62 A C -0.066 177.472 177.584 -0.078 0.000 1.075 62 A CA 0.124 52.153 52.037 -0.014 0.000 0.714 62 A CB 1.382 20.382 19.000 0.001 0.000 1.299 62 A HN 0.850 nan 8.150 nan 0.000 0.407 63 G N -0.855 107.916 108.800 -0.049 0.000 2.635 63 G HA2 0.841 4.800 3.960 -0.000 0.000 0.194 63 G HA3 0.841 4.800 3.960 -0.000 0.000 0.194 63 G C 0.364 175.138 174.900 -0.210 0.000 1.198 63 G CA 0.611 45.638 45.100 -0.121 0.000 0.972 63 G HN 2.684 nan 8.290 nan 0.000 0.520 64 G N -0.847 107.724 108.800 -0.383 0.000 2.631 64 G HA2 0.242 4.202 3.960 -0.000 0.000 0.504 64 G HA3 0.242 4.202 3.960 -0.000 0.000 0.504 64 G C -3.109 171.505 174.900 -0.476 0.000 1.306 64 G CA -0.100 44.484 45.100 -0.859 0.000 0.897 64 G HN 0.811 nan 8.290 nan 0.000 0.520 65 P HA 0.226 nan 4.420 nan 0.000 0.266 65 P C 0.932 178.136 177.300 -0.161 0.000 1.195 65 P CA 0.033 62.992 63.100 -0.234 0.000 0.768 65 P CB 0.511 32.103 31.700 -0.180 0.000 0.838 66 K N 1.354 121.688 120.400 -0.111 0.000 2.074 66 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 66 K C 0.829 177.390 176.600 -0.065 0.000 1.048 66 K CA 1.690 57.930 56.287 -0.079 0.000 0.926 66 K CB -0.307 32.158 32.500 -0.058 0.000 0.713 66 K HN 0.499 nan 8.250 nan 0.000 0.444 67 D N -0.293 120.071 120.400 -0.061 0.000 2.363 67 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 67 D C 0.838 177.114 176.300 -0.040 0.000 1.020 67 D CA 0.799 54.774 54.000 -0.042 0.000 0.892 67 D CB 0.235 41.016 40.800 -0.033 0.000 0.900 67 D HN 0.363 nan 8.370 nan 0.000 0.531 68 G N 1.564 110.327 108.800 -0.061 0.000 2.756 68 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.678 68 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.678 68 G C -2.565 172.315 174.900 -0.034 0.000 1.349 68 G CA -0.858 44.215 45.100 -0.046 0.000 0.847 68 G HN 0.018 nan 8.290 nan 0.000 0.548 69 P HA 0.469 nan 4.420 nan 0.000 0.274 69 P C 0.281 177.625 177.300 0.073 0.000 1.237 69 P CA -0.568 62.565 63.100 0.054 0.000 0.793 69 P CB 0.964 32.725 31.700 0.102 0.000 0.977 70 I N 1.959 122.576 120.570 0.078 0.000 2.618 70 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 70 I C 0.442 176.711 176.117 0.252 0.000 1.146 70 I CA -0.017 61.334 61.300 0.084 0.000 1.425 70 I CB -0.046 37.988 38.000 0.056 0.000 1.383 70 I HN 0.300 nan 8.210 nan 0.000 0.562 71 H N 6.097 125.167 119.070 -0.001 0.000 2.517 71 H HA 0.430 4.986 4.556 -0.000 0.000 0.317 71 H C -0.839 174.577 175.328 0.146 0.000 1.080 71 H CA -1.121 54.994 56.048 0.113 0.000 1.301 71 H CB 1.381 31.142 29.762 -0.002 0.000 1.425 71 H HN 0.307 nan 8.280 nan 0.000 0.471 72 V N 4.767 124.866 119.914 0.307 0.000 2.444 72 V HA 0.046 4.166 4.120 -0.000 0.000 0.294 72 V C -0.794 175.463 176.094 0.272 0.000 1.022 72 V CA -0.848 61.585 62.300 0.222 0.000 0.850 72 V CB 1.213 33.118 31.823 0.137 0.000 0.992 72 V HN 0.624 nan 8.190 nan 0.000 0.426 73 Y N 3.741 124.119 120.300 0.131 0.000 2.326 73 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 73 Y C 0.159 176.126 175.900 0.113 0.000 1.023 73 Y CA -0.028 58.167 58.100 0.158 0.000 1.143 73 Y CB 1.535 40.080 38.460 0.142 0.000 1.183 73 Y HN 0.638 nan 8.280 nan 0.000 0.485 74 T N 6.308 120.730 114.554 -0.221 0.000 2.890 74 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 74 T C -0.868 173.632 174.700 -0.333 0.000 0.993 74 T CA -0.561 61.418 62.100 -0.202 0.000 0.979 74 T CB 0.825 69.645 68.868 -0.080 0.000 0.967 74 T HN 0.798 nan 8.240 nan 0.000 0.441 75 A N 2.710 125.324 122.820 -0.343 0.000 2.337 75 A HA 0.887 5.207 4.320 -0.000 0.000 0.331 75 A C -0.094 177.346 177.584 -0.239 0.000 1.137 75 A CA -0.767 51.105 52.037 -0.276 0.000 0.807 75 A CB 1.116 19.923 19.000 -0.322 0.000 1.250 75 A HN 0.645 nan 8.150 nan 0.000 0.468 76 T N 1.566 115.998 114.554 -0.203 0.000 2.840 76 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 76 T C -1.076 173.515 174.700 -0.183 0.000 0.991 76 T CA 0.032 62.034 62.100 -0.163 0.000 0.964 76 T CB 0.337 69.164 68.868 -0.069 0.000 0.954 76 T HN 0.389 nan 8.240 nan 0.000 0.438 77 Y N 2.484 122.809 120.300 0.042 0.000 2.442 77 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 77 Y C 1.813 177.721 175.900 0.013 0.000 1.129 77 Y CA -0.017 58.103 58.100 0.034 0.000 1.365 77 Y CB 0.763 39.169 38.460 -0.091 0.000 1.233 77 Y HN 0.566 nan 8.280 nan 0.000 0.529 78 Q N 1.365 121.269 119.800 0.173 0.000 2.391 78 Q HA 0.125 4.465 4.340 -0.000 0.000 0.243 78 Q C -0.538 175.507 176.000 0.073 0.000 0.874 78 Q CA 0.474 56.329 55.803 0.086 0.000 0.950 78 Q CB 0.944 29.712 28.738 0.050 0.000 1.103 78 Q HN 0.744 nan 8.270 nan 0.000 0.544 79 D N -0.427 120.035 120.400 0.102 0.000 2.878 79 D HA 0.371 5.011 4.640 -0.000 0.000 0.211 79 D C -1.615 174.732 176.300 0.077 0.000 1.271 79 D CA -0.284 53.756 54.000 0.066 0.000 0.845 79 D CB 1.398 42.235 40.800 0.061 0.000 1.679 79 D HN -0.204 nan 8.370 nan 0.000 0.536 80 I N 3.532 124.116 120.570 0.024 0.000 2.512 80 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 80 I C -0.800 175.353 176.117 0.061 0.000 1.069 80 I CA -0.797 60.524 61.300 0.037 0.000 1.056 80 I CB 1.622 39.517 38.000 -0.175 0.000 1.229 80 I HN 0.253 nan 8.210 nan 0.000 0.429 81 V N 7.953 127.927 119.914 0.101 0.000 2.378 81 V HA 0.344 4.464 4.120 -0.000 0.000 0.288 81 V C -2.232 173.797 176.094 -0.108 0.000 1.016 81 V CA -1.913 60.392 62.300 0.008 0.000 0.840 81 V CB 1.866 33.683 31.823 -0.011 0.000 0.994 81 V HN 0.518 nan 8.190 nan 0.000 0.431 82 P HA 0.078 nan 4.420 nan 0.000 0.260 82 P C 0.121 176.921 177.300 -0.835 0.000 1.172 82 P CA 0.726 63.478 63.100 -0.580 0.000 0.760 82 P CB 0.195 31.749 31.700 -0.243 0.000 0.773 83 D N 1.410 120.750 120.400 -1.767 0.000 3.046 83 D HA -0.191 4.448 4.640 -0.000 0.000 0.210 83 D C 0.708 176.787 176.300 -0.368 0.000 1.124 83 D CA 1.335 54.814 54.000 -0.868 0.000 0.986 83 D CB -1.114 39.456 40.800 -0.384 0.000 1.118 83 D HN 0.612 nan 8.370 nan 0.000 0.416 84 Q N -1.513 118.106 119.800 -0.301 0.000 2.519 84 Q HA 0.212 4.552 4.340 -0.000 0.000 0.248 84 Q C 0.776 176.759 176.000 -0.028 0.000 0.804 84 Q CA -0.108 55.612 55.803 -0.137 0.000 0.979 84 Q CB 1.827 30.478 28.738 -0.144 0.000 1.282 84 Q HN 0.121 nan 8.270 nan 0.000 0.558 85 R N 0.625 121.190 120.500 0.108 0.000 2.566 85 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 85 R C -1.943 174.537 176.300 0.300 0.000 1.071 85 R CA -0.362 55.833 56.100 0.157 0.000 0.915 85 R CB 1.550 31.892 30.300 0.070 0.000 1.228 85 R HN -0.039 nan 8.270 nan 0.000 0.449 86 I N 4.801 125.557 120.570 0.311 0.000 2.478 86 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 86 I C -0.730 175.617 176.117 0.383 0.000 1.042 86 I CA -0.832 60.699 61.300 0.384 0.000 1.067 86 I CB 1.823 40.104 38.000 0.468 0.000 1.233 86 I HN 0.326 nan 8.210 nan 0.000 0.431 87 V N 8.005 128.118 119.914 0.333 0.000 2.495 87 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 87 V C -0.946 175.330 176.094 0.304 0.000 1.031 87 V CA -0.651 61.772 62.300 0.206 0.000 0.871 87 V CB 1.685 33.562 31.823 0.090 0.000 0.988 87 V HN 0.678 nan 8.190 nan 0.000 0.432 88 Y N 1.615 121.956 120.300 0.070 0.000 2.513 88 Y HA 0.791 5.341 4.550 -0.000 0.000 0.340 88 Y C -0.114 175.777 175.900 -0.014 0.000 1.055 88 Y CA -1.076 57.001 58.100 -0.039 0.000 1.020 88 Y CB 1.413 39.745 38.460 -0.214 0.000 1.301 88 Y HN 0.553 nan 8.280 nan 0.000 0.453 89 S N 2.186 117.891 115.700 0.008 0.000 2.585 89 S HA 0.783 5.253 4.470 -0.000 0.000 0.277 89 S C -1.135 173.495 174.600 0.050 0.000 1.241 89 S CA -0.547 57.622 58.200 -0.051 0.000 1.041 89 S CB 1.082 64.228 63.200 -0.089 0.000 0.987 89 S HN 1.063 nan 8.310 nan 0.000 0.512 90 Y N -0.884 119.328 120.300 -0.148 0.000 2.581 90 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 90 Y C -1.226 174.553 175.900 -0.201 0.000 1.108 90 Y CA -1.194 56.767 58.100 -0.231 0.000 1.033 90 Y CB 0.630 38.871 38.460 -0.363 0.000 1.318 90 Y HN 0.795 nan 8.280 nan 0.000 0.459 94 F N 2.790 122.668 119.950 -0.119 0.000 2.361 94 F HA 0.690 5.217 4.527 -0.000 0.000 0.364 94 F C 1.282 177.058 175.800 -0.040 0.000 1.117 94 F CA -0.199 57.719 58.000 -0.136 0.000 1.071 94 F CB 0.843 39.691 39.000 -0.253 0.000 1.188 94 F HN 0.719 nan 8.300 nan 0.000 0.464 95 G N 4.360 113.282 108.800 0.205 0.000 2.591 95 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.298 95 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.298 95 G C 0.882 175.823 174.900 0.068 0.000 1.195 95 G CA 0.497 45.663 45.100 0.109 0.000 0.989 95 G HN 0.561 nan 8.290 nan 0.000 0.551 96 E N 0.609 120.828 120.200 0.032 0.000 2.474 96 E HA 0.233 4.583 4.350 -0.000 0.000 0.195 96 E C 0.300 176.887 176.600 -0.023 0.000 1.039 96 E CA 0.555 56.959 56.400 0.008 0.000 0.881 96 E CB 0.363 30.066 29.700 0.004 0.000 0.970 96 E HN 0.349 nan 8.360 nan 0.000 0.486 97 T N 1.258 115.782 114.554 -0.049 0.000 2.767 97 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 97 T C -0.122 174.478 174.700 -0.167 0.000 0.973 97 T CA -0.582 61.439 62.100 -0.133 0.000 0.996 97 T CB 1.497 70.215 68.868 -0.251 0.000 0.927 97 T HN 0.013 nan 8.240 nan 0.000 0.456 98 R N 2.960 123.377 120.500 -0.139 0.000 2.316 98 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 98 R C 0.280 176.479 176.300 -0.170 0.000 1.069 98 R CA -0.263 55.753 56.100 -0.140 0.000 0.959 98 R CB 0.120 30.366 30.300 -0.091 0.000 0.987 98 R HN 0.538 nan 8.270 nan 0.000 0.446 99 I N 1.858 122.272 120.570 -0.260 0.000 3.081 99 I HA 0.022 4.192 4.170 -0.000 0.000 0.274 99 I C 0.018 176.049 176.117 -0.144 0.000 1.178 99 I CA 0.899 62.042 61.300 -0.260 0.000 1.460 99 I CB 0.412 37.992 38.000 -0.699 0.000 1.137 99 I HN 0.755 nan 8.210 nan 0.000 0.443 100 S N -1.594 113.979 115.700 -0.213 0.000 2.595 100 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 100 S C -1.157 173.234 174.600 -0.348 0.000 1.145 100 S CA -0.901 57.107 58.200 -0.321 0.000 0.825 100 S CB 1.538 64.471 63.200 -0.444 0.000 1.107 100 S HN -0.232 nan 8.310 nan 0.000 0.461 101 V N 1.254 120.913 119.914 -0.426 0.000 2.709 101 V HA 0.864 4.984 4.120 -0.000 0.000 0.308 101 V C -0.444 175.333 176.094 -0.527 0.000 1.062 101 V CA -0.433 61.617 62.300 -0.417 0.000 0.901 101 V CB 1.833 33.495 31.823 -0.267 0.000 1.003 101 V HN 1.054 nan 8.190 nan 0.000 0.425 102 S N 3.502 118.816 115.700 -0.645 0.000 2.569 102 S HA 0.762 5.232 4.470 -0.000 0.000 0.280 102 S C -1.265 173.082 174.600 -0.422 0.000 1.111 102 S CA -0.546 57.300 58.200 -0.590 0.000 0.887 102 S CB 2.129 64.852 63.200 -0.794 0.000 1.095 102 S HN 0.632 nan 8.310 nan 0.000 0.476 103 L N 2.603 123.650 121.223 -0.293 0.000 2.298 103 L HA 0.842 5.182 4.340 -0.000 0.000 0.284 103 L C -0.398 176.310 176.870 -0.269 0.000 1.013 103 L CA -0.253 54.443 54.840 -0.239 0.000 0.824 103 L CB 0.580 42.538 42.059 -0.169 0.000 1.221 103 L HN 0.800 nan 8.230 nan 0.000 0.418 104 A N 3.213 125.787 122.820 -0.409 0.000 2.337 104 A HA 0.864 5.184 4.320 -0.000 0.000 0.329 104 A C -0.512 176.789 177.584 -0.471 0.000 1.146 104 A CA -0.435 51.295 52.037 -0.511 0.000 0.800 104 A CB 1.039 19.564 19.000 -0.791 0.000 1.220 104 A HN 0.665 nan 8.150 nan 0.000 0.472 105 T N 2.461 116.894 114.554 -0.202 0.000 2.841 105 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 105 T C -0.564 174.181 174.700 0.076 0.000 0.991 105 T CA 0.008 62.087 62.100 -0.035 0.000 0.966 105 T CB 0.683 69.547 68.868 -0.007 0.000 0.962 105 T HN 0.455 nan 8.240 nan 0.000 0.438 106 I N 3.289 123.968 120.570 0.181 0.000 2.362 106 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 106 I C -0.055 176.146 176.117 0.141 0.000 0.994 106 I CA -0.697 60.722 61.300 0.200 0.000 1.158 106 I CB 1.653 39.818 38.000 0.274 0.000 1.315 106 I HN 0.432 nan 8.210 nan 0.000 0.451 107 Q N 6.664 126.513 119.800 0.082 0.000 2.337 107 Q HA 0.664 5.004 4.340 -0.000 0.000 0.266 107 Q C -1.315 174.565 176.000 -0.199 0.000 1.023 107 Q CA -0.755 54.985 55.803 -0.105 0.000 0.829 107 Q CB 3.121 31.774 28.738 -0.143 0.000 1.306 107 Q HN 0.533 nan 8.270 nan 0.000 0.449 108 L N 3.078 124.093 121.223 -0.347 0.000 2.325 108 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 108 L C -1.084 175.517 176.870 -0.448 0.000 1.004 108 L CA -0.523 54.190 54.840 -0.211 0.000 0.823 108 L CB 0.573 42.631 42.059 -0.001 0.000 1.236 108 L HN 0.505 nan 8.230 nan 0.000 0.415 109 F N 1.195 121.199 119.950 0.090 0.000 2.522 109 F HA 0.665 5.193 4.527 0.002 0.000 0.324 109 F C 0.650 176.486 175.800 0.060 0.000 1.077 109 F CA -0.818 57.220 58.000 0.063 0.000 0.944 109 F CB 1.712 40.744 39.000 0.053 0.000 1.175 109 F HN 0.445 nan 8.300 nan 0.000 0.468 110 A N 1.738 124.695 122.820 0.229 0.000 2.477 110 A HA 0.446 4.766 4.320 -0.000 0.000 0.246 110 A C -0.372 177.295 177.584 0.137 0.000 1.078 110 A CA -0.046 52.078 52.037 0.145 0.000 0.770 110 A CB 0.169 19.229 19.000 0.100 0.000 1.011 110 A HN 0.767 nan 8.150 nan 0.000 0.494 111 E N 2.107 122.369 120.200 0.103 0.000 2.409 111 E HA 0.489 4.839 4.350 -0.000 0.000 0.259 111 E C 0.616 177.247 176.600 0.052 0.000 0.932 111 E CA 0.510 56.953 56.400 0.073 0.000 0.809 111 E CB 0.462 30.205 29.700 0.073 0.000 1.341 111 E HN 1.749 nan 8.360 nan 0.000 0.405 112 G N 4.048 112.871 108.800 0.039 0.000 2.611 112 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.301 112 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.301 112 G C 0.626 175.547 174.900 0.034 0.000 1.233 112 G CA 0.405 45.522 45.100 0.030 0.000 0.993 112 G HN 0.575 nan 8.290 nan 0.000 0.553 113 E N 2.074 122.292 120.200 0.029 0.000 2.489 113 E HA 0.238 4.588 4.350 -0.000 0.000 0.193 113 E C 1.419 178.043 176.600 0.039 0.000 1.057 113 E CA 0.924 57.341 56.400 0.028 0.000 0.866 113 E CB 0.236 29.947 29.700 0.018 0.000 0.916 113 E HN 0.685 nan 8.360 nan 0.000 0.500 114 G N -0.096 108.736 108.800 0.053 0.000 3.039 114 G HA2 0.423 4.383 3.960 -0.000 0.000 0.159 114 G HA3 0.423 4.383 3.960 -0.000 0.000 0.159 114 G C -0.518 174.442 174.900 0.101 0.000 1.284 114 G CA -0.191 44.954 45.100 0.076 0.000 0.996 114 G HN -0.009 nan 8.290 nan 0.000 0.592 115 T N -0.217 114.422 114.554 0.141 0.000 2.886 115 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 115 T C -0.628 174.181 174.700 0.181 0.000 1.012 115 T CA -0.514 61.693 62.100 0.178 0.000 0.982 115 T CB 2.089 71.090 68.868 0.220 0.000 1.018 115 T HN 0.485 nan 8.240 nan 0.000 0.451 116 R N 3.198 123.818 120.500 0.201 0.000 2.215 116 R HA 0.579 4.919 4.340 -0.000 0.000 0.336 116 R C -0.924 175.545 176.300 0.281 0.000 0.996 116 R CA -0.638 55.581 56.100 0.198 0.000 0.847 116 R CB 0.365 30.781 30.300 0.194 0.000 1.127 116 R HN 0.606 nan 8.270 nan 0.000 0.465 117 L N 5.390 126.756 121.223 0.238 0.000 2.289 117 L HA 0.474 4.813 4.340 -0.000 0.000 0.285 117 L C -1.256 175.754 176.870 0.233 0.000 1.049 117 L CA -0.713 54.283 54.840 0.261 0.000 0.804 117 L CB 1.533 43.806 42.059 0.357 0.000 1.195 117 L HN 0.395 nan 8.230 nan 0.000 0.428 118 V N 6.765 126.828 119.914 0.249 0.000 2.407 118 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 118 V C -0.301 175.908 176.094 0.191 0.000 1.018 118 V CA -0.455 61.984 62.300 0.231 0.000 0.842 118 V CB 1.514 33.520 31.823 0.306 0.000 0.996 118 V HN 0.649 nan 8.190 nan 0.000 0.426 119 L N 4.918 126.247 121.223 0.177 0.000 2.305 119 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 119 L C -0.191 176.734 176.870 0.093 0.000 1.013 119 L CA 0.209 55.142 54.840 0.155 0.000 0.819 119 L CB 1.686 43.867 42.059 0.203 0.000 1.227 119 L HN 0.669 nan 8.230 nan 0.000 0.417 120 T N 3.962 118.522 114.554 0.010 0.000 2.779 120 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 120 T C -0.844 173.712 174.700 -0.240 0.000 0.987 120 T CA -0.517 61.525 62.100 -0.097 0.000 0.966 120 T CB 1.328 70.171 68.868 -0.041 0.000 0.933 120 T HN 0.540 nan 8.240 nan 0.000 0.442 121 E N 2.676 122.558 120.200 -0.530 0.000 2.191 121 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 121 E C -0.727 175.622 176.600 -0.418 0.000 0.881 121 E CA -0.643 55.435 56.400 -0.537 0.000 0.757 121 E CB 1.989 31.235 29.700 -0.756 0.000 1.147 121 E HN 0.529 nan 8.360 nan 0.000 0.414 122 Q N 1.471 121.126 119.800 -0.240 0.000 2.400 122 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 122 Q C -0.218 175.691 176.000 -0.152 0.000 1.008 122 Q CA -0.589 55.132 55.803 -0.137 0.000 0.841 122 Q CB 1.808 30.481 28.738 -0.107 0.000 1.220 122 Q HN 0.552 nan 8.270 nan 0.000 0.474 123 G N 0.926 109.671 108.800 -0.091 0.000 2.420 123 G HA2 0.679 4.639 3.960 -0.000 0.000 0.331 123 G HA3 0.679 4.639 3.960 -0.000 0.000 0.331 123 G C -1.186 173.529 174.900 -0.308 0.000 1.168 123 G CA -0.697 44.205 45.100 -0.330 0.000 0.936 123 G HN 0.570 nan 8.290 nan 0.000 0.479 124 A N 1.350 123.849 122.820 -0.535 0.000 2.293 124 A HA 0.714 5.034 4.320 -0.000 0.000 0.312 124 A C -1.115 176.116 177.584 -0.588 0.000 1.309 124 A CA -0.602 51.171 52.037 -0.439 0.000 0.839 124 A CB 0.238 19.091 19.000 -0.245 0.000 1.155 124 A HN 0.498 nan 8.150 nan 0.000 0.501 125 F N 2.575 122.411 119.950 -0.189 0.000 2.405 125 F HA 0.461 4.987 4.527 -0.000 0.000 0.355 125 F C 0.187 175.901 175.800 -0.143 0.000 1.121 125 F CA -0.389 57.534 58.000 -0.128 0.000 1.112 125 F CB 1.412 40.365 39.000 -0.077 0.000 1.126 125 F HN 0.352 nan 8.300 nan 0.000 0.481 126 L N 4.025 125.256 121.223 0.014 0.000 2.275 126 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 126 L C -0.184 176.644 176.870 -0.069 0.000 1.046 126 L CA -0.720 54.105 54.840 -0.026 0.000 0.805 126 L CB 0.934 42.988 42.059 -0.008 0.000 1.193 126 L HN 0.619 nan 8.230 nan 0.000 0.426 127 D N 2.837 123.151 120.400 -0.143 0.000 2.837 127 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 127 D C 1.156 177.175 176.300 -0.468 0.000 1.152 127 D CA 1.420 55.244 54.000 -0.293 0.000 0.736 127 D CB -1.048 39.564 40.800 -0.313 0.000 1.084 127 D HN 1.117 nan 8.370 nan 0.000 0.429 128 G N -0.425 108.228 108.800 -0.244 0.000 2.155 128 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.257 128 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.257 128 G C 0.758 175.580 174.900 -0.130 0.000 0.983 128 G CA 0.641 45.640 45.100 -0.167 0.000 0.676 128 G HN 0.569 nan 8.290 nan 0.000 0.528 129 H N -0.182 118.892 119.070 0.006 0.000 2.529 129 H HA 0.230 4.786 4.556 -0.000 0.000 0.277 129 H C 0.860 176.191 175.328 0.005 0.000 0.999 129 H CA 1.427 57.470 56.048 -0.008 0.000 1.256 129 H CB 0.592 30.314 29.762 -0.068 0.000 1.402 129 H HN 0.578 nan 8.280 nan 0.000 0.566 130 D N -0.751 119.735 120.400 0.143 0.000 2.639 130 D HA 0.186 4.826 4.640 -0.000 0.000 0.271 130 D C -0.789 175.488 176.300 -0.039 0.000 1.254 130 D CA -0.384 53.688 54.000 0.121 0.000 0.810 130 D CB 1.840 42.764 40.800 0.207 0.000 1.351 130 D HN 0.114 nan 8.370 nan 0.000 0.427 131 T N -1.873 112.544 114.554 -0.228 0.000 2.906 131 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 131 T C -2.224 171.976 174.700 -0.833 0.000 1.061 131 T CA -1.691 60.111 62.100 -0.496 0.000 1.000 131 T CB 2.090 70.817 68.868 -0.236 0.000 1.103 131 T HN 0.035 nan 8.240 nan 0.000 0.486 132 P HA -0.120 nan 4.420 nan 0.000 0.216 132 P C 1.745 178.897 177.300 -0.246 0.000 1.157 132 P CA 1.272 64.032 63.100 -0.566 0.000 0.880 132 P CB -0.054 31.507 31.700 -0.232 0.000 0.791 133 S N -1.182 114.400 115.700 -0.197 0.000 2.356 133 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 133 S C 1.962 176.509 174.600 -0.088 0.000 1.032 133 S CA 1.928 60.053 58.200 -0.125 0.000 1.005 133 S CB -1.437 61.709 63.200 -0.090 0.000 0.867 133 S HN 0.276 nan 8.310 nan 0.000 0.449 134 T N 1.667 116.177 114.554 -0.073 0.000 2.746 134 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 134 T C 1.953 176.711 174.700 0.097 0.000 1.039 134 T CA 1.485 63.596 62.100 0.018 0.000 1.142 134 T CB -0.231 68.659 68.868 0.036 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 R N 1.495 122.048 120.500 0.088 0.000 2.081 135 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 135 R C 2.251 178.579 176.300 0.046 0.000 1.131 135 R CA 1.887 58.134 56.100 0.245 0.000 0.960 135 R CB -0.592 30.030 30.300 0.538 0.000 0.856 135 R HN 0.548 nan 8.270 nan 0.000 0.436 136 E N -0.885 119.100 120.200 -0.359 0.000 2.085 136 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 136 E C 1.831 178.255 176.600 -0.294 0.000 0.994 136 E CA 1.325 57.193 56.400 -0.886 0.000 0.801 136 E CB -0.308 28.797 29.700 -0.992 0.000 0.743 136 E HN 0.554 nan 8.360 nan 0.000 0.453 137 H N -0.350 118.616 119.070 -0.174 0.000 2.319 137 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 137 H C 1.951 177.286 175.328 0.011 0.000 1.092 137 H CA 1.926 57.938 56.048 -0.061 0.000 1.302 137 H CB -0.295 29.450 29.762 -0.029 0.000 1.373 137 H HN 0.313 nan 8.280 nan 0.000 0.497 138 G N -0.562 108.327 108.800 0.147 0.000 2.418 138 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 138 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 138 G C 1.780 176.755 174.900 0.125 0.000 1.158 138 G CA 1.246 46.443 45.100 0.162 0.000 0.771 138 G HN 0.435 nan 8.290 nan 0.000 0.545 139 T N 0.952 115.599 114.554 0.156 0.000 2.821 139 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 139 T C 2.489 177.264 174.700 0.126 0.000 1.046 139 T CA 1.301 63.529 62.100 0.213 0.000 1.139 139 T CB -0.451 68.663 68.868 0.410 0.000 0.871 139 T HN 0.350 nan 8.240 nan 0.000 0.454 140 G N 1.180 109.991 108.800 0.018 0.000 2.418 140 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 140 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 140 G C 1.687 176.570 174.900 -0.029 0.000 1.158 140 G CA 0.847 45.933 45.100 -0.024 0.000 0.771 140 G HN 0.435 nan 8.290 nan 0.000 0.545 141 V N 1.011 120.877 119.914 -0.079 0.000 2.343 141 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 141 V C 2.926 179.063 176.094 0.073 0.000 1.051 141 V CA 1.533 63.816 62.300 -0.028 0.000 1.036 141 V CB -0.434 31.367 31.823 -0.036 0.000 0.654 141 V HN 0.355 nan 8.190 nan 0.000 0.451 142 L N -0.827 120.469 121.223 0.121 0.000 2.083 142 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 142 L C 2.360 179.342 176.870 0.187 0.000 1.083 142 L CA 1.429 56.390 54.840 0.202 0.000 0.752 142 L CB -0.527 41.655 42.059 0.205 0.000 0.899 142 L HN 0.293 nan 8.230 nan 0.000 0.433 143 L N -0.590 120.713 121.223 0.133 0.000 2.201 143 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 143 L C 2.101 179.032 176.870 0.102 0.000 1.105 143 L CA 0.699 55.611 54.840 0.120 0.000 0.775 143 L CB -0.550 41.605 42.059 0.160 0.000 0.913 143 L HN 0.272 nan 8.230 nan 0.000 0.440 144 D N 0.253 120.700 120.400 0.079 0.000 2.144 144 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 144 D C 2.378 178.713 176.300 0.058 0.000 0.984 144 D CA 1.135 55.173 54.000 0.064 0.000 0.834 144 D CB -0.083 40.740 40.800 0.040 0.000 0.955 144 D HN 0.285 nan 8.370 nan 0.000 0.465 145 L N 0.161 121.434 121.223 0.084 0.000 2.056 145 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 145 L C 2.394 179.221 176.870 -0.072 0.000 1.078 145 L CA 0.389 55.300 54.840 0.120 0.000 0.749 145 L CB -0.375 41.864 42.059 0.300 0.000 0.901 145 L HN 0.075 nan 8.230 nan 0.000 0.433 146 L N 0.523 121.516 121.223 -0.384 0.000 2.012 146 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 146 L C 2.034 178.630 176.870 -0.457 0.000 1.073 146 L CA 2.106 56.377 54.840 -0.948 0.000 0.748 146 L CB -0.682 40.793 42.059 -0.974 0.000 0.891 146 L HN 0.235 nan 8.230 nan 0.000 0.431 147 D N -0.669 119.663 120.400 -0.113 0.000 2.104 147 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 147 D C 2.118 178.420 176.300 0.004 0.000 0.994 147 D CA 1.632 55.688 54.000 0.093 0.000 0.830 147 D CB -0.098 40.843 40.800 0.234 0.000 0.959 147 D HN 0.466 nan 8.370 nan 0.000 0.452 148 A N -0.591 122.233 122.820 0.007 0.000 1.902 148 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 148 A C 2.196 179.784 177.584 0.007 0.000 1.181 148 A CA 1.325 53.373 52.037 0.019 0.000 0.623 148 A CB -1.168 17.863 19.000 0.052 0.000 0.818 148 A HN 0.445 nan 8.150 nan 0.000 0.443 149 F N 0.547 120.395 119.950 -0.170 0.000 2.134 149 F HA -0.110 4.416 4.527 -0.000 0.000 0.299 149 F C 1.858 177.550 175.800 -0.181 0.000 1.097 149 F CA 1.652 59.545 58.000 -0.178 0.000 1.264 149 F CB -0.258 38.524 39.000 -0.362 0.000 1.001 149 F HN 0.136 nan 8.300 nan 0.000 0.479 150 L N -0.068 121.026 121.223 -0.215 0.000 2.083 150 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 150 L C 2.152 178.889 176.870 -0.222 0.000 1.083 150 L CA 1.384 56.068 54.840 -0.260 0.000 0.752 150 L CB -0.842 41.086 42.059 -0.218 0.000 0.899 150 L HN 0.072 nan 8.230 nan 0.000 0.433 151 D N 0.396 120.712 120.400 -0.141 0.000 2.117 151 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 151 D C 2.127 178.346 176.300 -0.136 0.000 0.987 151 D CA 1.556 55.498 54.000 -0.097 0.000 0.829 151 D CB -0.059 40.714 40.800 -0.045 0.000 0.961 151 D HN 0.450 nan 8.370 nan 0.000 0.460 152 K N -0.007 120.284 120.400 -0.181 0.000 2.103 152 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 152 K C 1.845 178.298 176.600 -0.245 0.000 1.052 152 K CA 1.238 57.420 56.287 -0.174 0.000 0.945 152 K CB -0.398 32.025 32.500 -0.127 0.000 0.722 152 K HN -0.127 nan 8.250 nan 0.000 0.443 153 T N 1.095 115.389 114.554 -0.434 0.000 2.821 153 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 153 T C 1.718 176.276 174.700 -0.236 0.000 1.046 153 T CA 1.803 63.648 62.100 -0.425 0.000 1.139 153 T CB -0.436 67.999 68.868 -0.722 0.000 0.871 153 T HN 0.384 nan 8.240 nan 0.000 0.454 154 T N 2.465 116.899 114.554 -0.199 0.000 2.881 154 T HA 0.053 4.403 4.350 -0.000 0.000 0.270 154 T C 1.688 176.332 174.700 -0.094 0.000 1.068 154 T CA 0.762 62.786 62.100 -0.127 0.000 1.131 154 T CB -0.327 68.482 68.868 -0.099 0.000 0.871 154 T HN 0.334 nan 8.240 nan 0.000 0.479 155 L N 0.336 121.505 121.223 -0.090 0.000 2.554 155 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 155 L C 0.989 177.838 176.870 -0.036 0.000 1.137 155 L CA 0.330 55.137 54.840 -0.055 0.000 0.863 155 L CB -0.327 41.703 42.059 -0.049 0.000 0.985 155 L HN 0.280 nan 8.230 nan 0.000 0.451 156 E N -0.303 119.866 120.200 -0.052 0.000 2.373 156 E HA 0.050 4.400 4.350 -0.000 0.000 0.263 156 E C 0.130 176.741 176.600 0.018 0.000 1.073 156 E CA -0.255 56.136 56.400 -0.014 0.000 0.894 156 E CB 0.873 30.552 29.700 -0.035 0.000 1.008 156 E HN 0.132 nan 8.360 nan 0.000 0.420 157 H N 0.000 119.046 119.070 -0.040 0.000 2.539 157 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 157 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 157 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496