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 4hmg_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 L N -0.446 120.689 121.223 -0.147 0.000 2.275 2 L HA 0.060 4.401 4.340 0.001 0.000 0.215 2 L C 2.168 178.656 176.870 -0.637 0.000 1.119 2 L CA 1.234 55.822 54.840 -0.421 0.000 0.790 2 L CB -0.253 41.447 42.059 -0.599 0.000 0.919 2 L HN 0.509 nan 8.230 nan 0.000 0.443 3 F N -0.886 119.057 119.950 -0.011 0.000 2.656 3 F HA 0.242 4.770 4.527 0.001 0.000 0.291 3 F C 1.864 177.670 175.800 0.010 0.000 1.122 3 F CA 0.562 58.567 58.000 0.007 0.000 1.427 3 F CB -0.149 38.854 39.000 0.004 0.000 1.125 3 F HN 0.083 nan 8.300 nan 0.000 0.583 4 G N 0.386 109.222 108.800 0.060 0.000 2.147 4 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 4 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 4 G C 0.982 175.801 174.900 -0.135 0.000 1.005 4 G CA 0.386 45.487 45.100 0.002 0.000 0.713 4 G HN 0.583 nan 8.290 nan 0.000 0.515 5 A N -0.402 122.232 122.820 -0.309 0.000 1.864 5 A HA 0.622 4.942 4.320 0.001 0.000 0.213 5 A C 1.301 178.494 177.584 -0.652 0.000 1.266 5 A CA 0.883 52.330 52.037 -0.984 0.000 0.612 5 A CB -0.028 18.552 19.000 -0.700 0.000 0.940 5 A HN 0.759 nan 8.150 nan 0.000 0.463 6 I N 0.174 120.539 120.570 -0.343 0.000 2.618 6 I HA 0.214 4.384 4.170 0.001 0.000 0.284 6 I C 1.293 177.290 176.117 -0.199 0.000 1.146 6 I CA 0.703 61.857 61.300 -0.244 0.000 1.425 6 I CB 0.724 38.639 38.000 -0.142 0.000 1.383 6 I HN 0.649 nan 8.210 nan 0.000 0.562 7 A N 4.278 126.984 122.820 -0.190 0.000 2.826 7 A HA -0.172 4.149 4.320 0.001 0.000 0.274 7 A C 0.806 178.315 177.584 -0.125 0.000 1.443 7 A CA 1.136 53.091 52.037 -0.136 0.000 0.833 7 A CB -2.105 16.833 19.000 -0.103 0.000 1.023 7 A HN 1.056 nan 8.150 nan 0.000 0.600 8 G N -1.359 107.335 108.800 -0.176 0.000 3.259 8 G HA2 0.515 4.476 3.960 0.001 0.000 0.193 8 G HA3 0.515 4.476 3.960 0.001 0.000 0.193 8 G C 0.664 175.507 174.900 -0.094 0.000 1.457 8 G CA 0.222 45.247 45.100 -0.125 0.000 0.771 8 G HN 1.059 nan 8.290 nan 0.000 0.765 9 F N 0.564 120.443 119.950 -0.119 0.000 2.333 9 F HA 0.360 4.888 4.527 0.001 0.000 0.300 9 F C 0.970 176.678 175.800 -0.153 0.000 1.083 9 F CA 0.042 57.954 58.000 -0.147 0.000 1.395 9 F CB -0.410 38.460 39.000 -0.216 0.000 1.056 9 F HN -0.129 nan 8.300 nan 0.000 0.529 10 I N 1.802 122.155 120.570 -0.362 0.000 2.281 10 I HA 0.075 4.245 4.170 0.001 0.000 0.293 10 I C 1.354 177.359 176.117 -0.187 0.000 1.085 10 I CA -0.182 60.965 61.300 -0.255 0.000 1.257 10 I CB 1.028 38.775 38.000 -0.421 0.000 1.430 10 I HN 0.103 nan 8.210 nan 0.000 0.489 11 E N 5.518 125.666 120.200 -0.087 0.000 2.108 11 E HA -0.231 4.119 4.350 0.001 0.000 0.203 11 E C 0.373 176.923 176.600 -0.083 0.000 1.022 11 E CA 1.652 58.015 56.400 -0.061 0.000 0.823 11 E CB 0.268 29.960 29.700 -0.013 0.000 0.744 11 E HN 0.832 nan 8.360 nan 0.000 0.456 12 N N -2.381 116.257 118.700 -0.104 0.000 3.179 12 N HA 0.226 4.967 4.740 0.001 0.000 0.250 12 N C -0.428 174.969 175.510 -0.189 0.000 1.507 12 N CA -0.275 52.709 53.050 -0.110 0.000 0.883 12 N CB 0.594 39.057 38.487 -0.041 0.000 1.435 12 N HN 0.057 nan 8.380 nan 0.000 0.532 13 G N -1.295 107.403 108.800 -0.170 0.000 2.531 13 G HA2 0.523 4.484 3.960 0.001 0.000 0.313 13 G HA3 0.523 4.484 3.960 0.001 0.000 0.313 13 G C -1.279 173.581 174.900 -0.066 0.000 1.238 13 G CA -0.557 44.387 45.100 -0.260 0.000 0.994 13 G HN 0.412 nan 8.290 nan 0.000 0.493 14 W N 0.724 121.991 121.300 -0.056 0.000 2.299 14 W HA 0.423 5.083 4.660 0.001 0.000 0.319 14 W C 0.737 177.226 176.519 -0.049 0.000 1.008 14 W CA -1.111 56.210 57.345 -0.040 0.000 1.384 14 W CB 0.597 30.044 29.460 -0.021 0.000 1.220 14 W HN 0.801 nan 8.180 nan 0.000 0.402 15 E N 1.317 121.607 120.200 0.150 0.000 2.265 15 E HA -0.124 4.226 4.350 0.001 0.000 0.196 15 E C 2.116 178.757 176.600 0.067 0.000 0.996 15 E CA 1.167 57.606 56.400 0.065 0.000 0.832 15 E CB 0.149 29.869 29.700 0.032 0.000 0.756 15 E HN 0.603 nan 8.360 nan 0.000 0.491 16 G N 0.655 109.505 108.800 0.084 0.000 2.559 16 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 16 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 16 G C 0.900 175.840 174.900 0.068 0.000 1.126 16 G CA -0.134 44.991 45.100 0.042 0.000 0.778 16 G HN 0.121 nan 8.290 nan 0.000 0.543 17 M N 2.251 121.939 119.600 0.147 0.000 3.011 17 M HA 0.248 4.729 4.480 0.001 0.000 0.292 17 M C 1.109 177.478 176.300 0.115 0.000 1.440 17 M CA 0.021 55.423 55.300 0.171 0.000 1.552 17 M CB 0.185 32.974 32.600 0.316 0.000 1.187 17 M HN 0.390 nan 8.290 nan 0.000 0.520 18 I N -0.962 119.657 120.570 0.083 0.000 3.812 18 I HA 0.068 4.239 4.170 0.001 0.000 0.320 18 I C 0.720 176.887 176.117 0.084 0.000 1.276 18 I CA 0.152 61.493 61.300 0.069 0.000 1.164 18 I CB -0.171 37.857 38.000 0.046 0.000 1.009 18 I HN 0.356 nan 8.210 nan 0.000 0.431 19 D N 0.524 120.985 120.400 0.101 0.000 2.433 19 D HA 0.334 4.974 4.640 0.001 0.000 0.211 19 D C 0.750 177.121 176.300 0.119 0.000 1.114 19 D CA 0.122 54.181 54.000 0.098 0.000 0.837 19 D CB 0.956 41.808 40.800 0.085 0.000 0.984 19 D HN 0.405 nan 8.370 nan 0.000 0.505 20 G N -0.621 108.276 108.800 0.160 0.000 2.548 20 G HA2 0.285 4.245 3.960 0.001 0.000 0.301 20 G HA3 0.285 4.245 3.960 0.001 0.000 0.301 20 G C -1.183 173.891 174.900 0.289 0.000 1.349 20 G CA -0.750 44.458 45.100 0.180 0.000 0.792 20 G HN -0.050 nan 8.290 nan 0.000 0.481 21 W N -0.703 120.527 121.300 -0.116 0.000 2.683 21 W HA 0.420 5.081 4.660 0.001 0.000 0.267 21 W C 0.035 176.242 176.519 -0.520 0.000 1.243 21 W CA -0.188 56.937 57.345 -0.366 0.000 1.380 21 W CB -0.167 28.939 29.460 -0.590 0.000 1.063 21 W HN 0.323 nan 8.180 nan 0.000 0.599 22 Y N -0.496 119.903 120.300 0.166 0.000 2.524 22 Y HA 0.727 5.278 4.550 0.001 0.000 0.344 22 Y C 0.793 176.684 175.900 -0.016 0.000 1.012 22 Y CA -0.854 57.247 58.100 0.002 0.000 1.068 22 Y CB 1.708 40.146 38.460 -0.036 0.000 1.249 22 Y HN -0.162 nan 8.280 nan 0.000 0.468 23 G N 0.455 109.290 108.800 0.059 0.000 2.489 23 G HA2 0.584 4.544 3.960 0.001 0.000 0.305 23 G HA3 0.584 4.544 3.960 0.001 0.000 0.305 23 G C -2.398 172.531 174.900 0.048 0.000 1.311 23 G CA -0.919 44.230 45.100 0.081 0.000 0.813 23 G HN 0.266 nan 8.290 nan 0.000 0.480 24 F N 0.413 120.600 119.950 0.395 0.000 2.507 24 F HA 0.659 5.186 4.527 0.001 0.000 0.328 24 F C 0.580 176.523 175.800 0.238 0.000 1.136 24 F CA -0.735 57.473 58.000 0.348 0.000 0.930 24 F CB 2.375 41.510 39.000 0.224 0.000 1.166 24 F HN 0.073 nan 8.300 nan 0.000 0.436 25 R N 2.923 123.627 120.500 0.340 0.000 2.532 25 R HA 0.503 4.843 4.340 0.001 0.000 0.295 25 R C -0.636 175.757 176.300 0.156 0.000 0.968 25 R CA -0.834 55.286 56.100 0.033 0.000 0.916 25 R CB 1.632 31.743 30.300 -0.315 0.000 1.124 25 R HN 0.793 nan 8.270 nan 0.000 0.463 26 H N 0.179 119.260 119.070 0.018 0.000 2.949 26 H HA 0.408 4.964 4.556 0.001 0.000 0.356 26 H C -1.403 173.911 175.328 -0.023 0.000 1.212 26 H CA -0.948 55.106 56.048 0.011 0.000 1.136 26 H CB 2.298 32.057 29.762 -0.005 0.000 1.869 26 H HN 0.326 nan 8.280 nan 0.000 0.556 27 Q N 1.504 121.356 119.800 0.087 0.000 2.289 27 Q HA 0.278 4.618 4.340 0.001 0.000 0.270 27 Q C -1.259 174.798 176.000 0.096 0.000 1.038 27 Q CA -0.615 55.196 55.803 0.014 0.000 0.812 27 Q CB 2.555 31.283 28.738 -0.016 0.000 1.300 27 Q HN 0.989 nan 8.270 nan 0.000 0.427 28 N N -0.632 118.119 118.700 0.086 0.000 3.378 28 N HA 0.180 4.920 4.740 0.001 0.000 0.294 28 N C 0.211 175.739 175.510 0.031 0.000 1.544 28 N CA -0.246 52.837 53.050 0.053 0.000 0.872 28 N CB -0.139 38.392 38.487 0.073 0.000 1.670 28 N HN 0.308 nan 8.380 nan 0.000 0.551 29 S N 0.205 115.917 115.700 0.021 0.000 2.372 29 S HA -0.197 4.274 4.470 0.001 0.000 0.227 29 S C 1.153 175.767 174.600 0.025 0.000 1.044 29 S CA 1.979 60.191 58.200 0.020 0.000 1.050 29 S CB -0.469 62.745 63.200 0.023 0.000 0.901 29 S HN 0.707 nan 8.310 nan 0.000 0.447 30 E N 0.800 121.023 120.200 0.038 0.000 2.478 30 E HA 0.336 4.687 4.350 0.001 0.000 0.198 30 E C 1.098 177.714 176.600 0.028 0.000 1.046 30 E CA 0.465 56.887 56.400 0.037 0.000 0.870 30 E CB 0.019 29.749 29.700 0.050 0.000 0.818 30 E HN 0.578 nan 8.360 nan 0.000 0.527 31 G N -0.486 108.326 108.800 0.020 0.000 2.265 31 G HA2 -0.099 3.862 3.960 0.001 0.000 0.246 31 G HA3 -0.099 3.862 3.960 0.001 0.000 0.246 31 G C -0.438 174.419 174.900 -0.071 0.000 1.299 31 G CA -0.503 44.586 45.100 -0.019 0.000 1.117 31 G HN 0.199 nan 8.290 nan 0.000 0.485 32 T N -1.802 112.666 114.554 -0.142 0.000 2.940 32 T HA 0.908 5.259 4.350 0.001 0.000 0.288 32 T C 0.328 174.763 174.700 -0.442 0.000 1.033 32 T CA 0.426 62.355 62.100 -0.284 0.000 1.033 32 T CB 1.945 70.695 68.868 -0.198 0.000 1.079 32 T HN 2.313 nan 8.240 nan 0.000 0.496 33 G N -0.125 108.204 108.800 -0.784 0.000 2.692 33 G HA2 0.588 4.548 3.960 0.001 0.000 0.291 33 G HA3 0.588 4.548 3.960 0.001 0.000 0.291 33 G C -2.071 172.664 174.900 -0.275 0.000 1.423 33 G CA -0.809 43.994 45.100 -0.496 0.000 0.843 33 G HN 0.885 nan 8.290 nan 0.000 0.486 34 Q N -0.738 119.016 119.800 -0.076 0.000 2.389 34 Q HA 0.710 5.050 4.340 0.001 0.000 0.277 34 Q C -1.415 174.650 176.000 0.109 0.000 1.082 34 Q CA -0.978 54.818 55.803 -0.011 0.000 0.810 34 Q CB 2.480 31.148 28.738 -0.116 0.000 1.374 34 Q HN 1.227 nan 8.270 nan 0.000 0.422 35 A N 1.402 124.350 122.820 0.214 0.000 2.517 35 A HA 0.789 5.109 4.320 0.001 0.000 0.297 35 A C -1.398 176.371 177.584 0.308 0.000 1.050 35 A CA -0.141 52.035 52.037 0.231 0.000 0.694 35 A CB 1.446 20.585 19.000 0.231 0.000 1.277 35 A HN 0.781 nan 8.150 nan 0.000 0.400 36 A N 1.088 124.051 122.820 0.238 0.000 2.351 36 A HA 0.554 4.875 4.320 0.001 0.000 0.257 36 A C -0.140 177.603 177.584 0.265 0.000 1.087 36 A CA 0.090 52.270 52.037 0.237 0.000 0.798 36 A CB 0.155 19.259 19.000 0.174 0.000 1.033 36 A HN 0.866 nan 8.150 nan 0.000 0.488 37 D N 1.581 122.121 120.400 0.233 0.000 2.359 37 D HA 0.336 4.977 4.640 0.001 0.000 0.230 37 D C 0.626 177.022 176.300 0.159 0.000 1.118 37 D CA -0.423 53.717 54.000 0.234 0.000 0.844 37 D CB 0.519 41.398 40.800 0.133 0.000 1.059 37 D HN 0.181 nan 8.370 nan 0.000 0.493 38 L N 3.752 125.051 121.223 0.126 0.000 2.418 38 L HA 0.107 4.447 4.340 0.001 0.000 0.218 38 L C 1.987 178.879 176.870 0.037 0.000 1.125 38 L CA 0.875 55.755 54.840 0.067 0.000 0.835 38 L CB -0.694 41.394 42.059 0.049 0.000 0.953 38 L HN 0.545 nan 8.230 nan 0.000 0.454 39 K N 0.005 120.436 120.400 0.052 0.000 2.076 39 K HA -0.096 4.225 4.320 0.001 0.000 0.204 39 K C 2.260 178.860 176.600 0.001 0.000 1.051 39 K CA 1.380 57.679 56.287 0.021 0.000 0.949 39 K CB 0.286 32.806 32.500 0.033 0.000 0.726 39 K HN 0.309 nan 8.250 nan 0.000 0.443 40 S N -0.533 115.173 115.700 0.010 0.000 2.414 40 S HA -0.071 4.399 4.470 0.001 0.000 0.227 40 S C 1.876 176.529 174.600 0.088 0.000 1.022 40 S CA 1.293 59.473 58.200 -0.033 0.000 0.958 40 S CB -0.335 62.757 63.200 -0.181 0.000 0.797 40 S HN 0.158 nan 8.310 nan 0.000 0.493 41 T N 1.925 116.562 114.554 0.139 0.000 2.720 41 T HA -0.119 4.231 4.350 0.001 0.000 0.268 41 T C 1.918 176.456 174.700 -0.269 0.000 1.037 41 T CA 1.826 63.894 62.100 -0.053 0.000 1.144 41 T CB -0.446 68.351 68.868 -0.118 0.000 0.864 41 T HN 0.410 nan 8.240 nan 0.000 0.444 42 Q N 1.079 120.786 119.800 -0.154 0.000 2.046 42 Q HA 0.108 4.448 4.340 0.001 0.000 0.200 42 Q C 2.410 178.325 176.000 -0.141 0.000 0.975 42 Q CA 1.692 57.397 55.803 -0.163 0.000 0.836 42 Q CB -0.819 27.864 28.738 -0.091 0.000 0.896 42 Q HN 0.500 nan 8.270 nan 0.000 0.428 43 A N 0.375 123.143 122.820 -0.087 0.000 1.892 43 A HA -0.203 4.118 4.320 0.001 0.000 0.218 43 A C 2.283 179.831 177.584 -0.060 0.000 1.188 43 A CA 2.378 54.376 52.037 -0.064 0.000 0.631 43 A CB -1.329 17.636 19.000 -0.057 0.000 0.822 43 A HN 0.502 nan 8.150 nan 0.000 0.447 44 A N -0.374 122.423 122.820 -0.039 0.000 1.877 44 A HA -0.083 4.237 4.320 0.001 0.000 0.216 44 A C 2.171 179.672 177.584 -0.139 0.000 1.186 44 A CA 1.558 53.605 52.037 0.017 0.000 0.620 44 A CB -0.622 18.535 19.000 0.262 0.000 0.822 44 A HN 0.505 nan 8.150 nan 0.000 0.443 45 I N -0.071 120.253 120.570 -0.411 0.000 2.226 45 I HA -0.253 3.918 4.170 0.001 0.000 0.245 45 I C 1.805 177.842 176.117 -0.133 0.000 1.100 45 I CA 1.564 62.647 61.300 -0.362 0.000 1.374 45 I CB -0.420 37.283 38.000 -0.494 0.000 1.057 45 I HN 0.276 nan 8.210 nan 0.000 0.413 46 D N 0.371 120.707 120.400 -0.106 0.000 2.144 46 D HA -0.188 4.452 4.640 0.001 0.000 0.199 46 D C 2.235 178.528 176.300 -0.013 0.000 0.984 46 D CA 1.141 55.112 54.000 -0.049 0.000 0.834 46 D CB -0.228 40.545 40.800 -0.045 0.000 0.955 46 D HN 0.444 nan 8.370 nan 0.000 0.465 47 Q N -0.180 119.618 119.800 -0.002 0.000 2.079 47 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 47 Q C 2.175 178.209 176.000 0.056 0.000 0.974 47 Q CA 0.606 56.431 55.803 0.035 0.000 0.840 47 Q CB 0.139 28.901 28.738 0.042 0.000 0.898 47 Q HN 0.257 nan 8.270 nan 0.000 0.430 48 I N 1.169 121.774 120.570 0.058 0.000 2.226 48 I HA -0.248 3.923 4.170 0.001 0.000 0.245 48 I C 1.530 177.686 176.117 0.064 0.000 1.100 48 I CA 1.525 62.876 61.300 0.085 0.000 1.374 48 I CB -1.260 36.826 38.000 0.142 0.000 1.057 48 I HN 0.274 nan 8.210 nan 0.000 0.413 49 N N 0.545 119.268 118.700 0.038 0.000 2.244 49 N HA -0.094 4.647 4.740 0.001 0.000 0.183 49 N C 2.045 177.572 175.510 0.029 0.000 1.016 49 N CA 0.956 54.023 53.050 0.029 0.000 0.866 49 N CB -0.263 38.230 38.487 0.011 0.000 0.980 49 N HN 0.407 nan 8.380 nan 0.000 0.430 50 G N 1.688 110.506 108.800 0.031 0.000 2.459 50 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 50 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 50 G C 1.427 176.352 174.900 0.041 0.000 1.183 50 G CA 0.827 45.947 45.100 0.033 0.000 0.776 50 G HN 0.219 nan 8.290 nan 0.000 0.552 51 K N -0.229 120.207 120.400 0.059 0.000 2.020 51 K HA -0.014 4.307 4.320 0.001 0.000 0.212 51 K C 2.532 179.161 176.600 0.048 0.000 1.050 51 K CA 1.107 57.433 56.287 0.064 0.000 0.929 51 K CB -0.422 32.132 32.500 0.090 0.000 0.714 51 K HN 0.232 nan 8.250 nan 0.000 0.443 52 L N 1.295 122.545 121.223 0.046 0.000 2.012 52 L HA -0.270 4.071 4.340 0.001 0.000 0.210 52 L C 1.952 178.837 176.870 0.026 0.000 1.073 52 L CA 1.280 56.141 54.840 0.035 0.000 0.748 52 L CB -0.403 41.677 42.059 0.035 0.000 0.891 52 L HN 0.300 nan 8.230 nan 0.000 0.431 53 N N -0.310 118.404 118.700 0.024 0.000 2.166 53 N HA -0.214 4.527 4.740 0.001 0.000 0.186 53 N C 1.882 177.401 175.510 0.016 0.000 1.019 53 N CA 1.061 54.121 53.050 0.017 0.000 0.856 53 N CB -0.331 38.165 38.487 0.015 0.000 0.993 53 N HN 0.207 nan 8.380 nan 0.000 0.426 54 R N 0.621 121.134 120.500 0.021 0.000 2.115 54 R HA 0.059 4.400 4.340 0.001 0.000 0.230 54 R C 1.833 178.145 176.300 0.020 0.000 1.111 54 R CA 0.541 56.653 56.100 0.020 0.000 0.976 54 R CB -0.159 30.155 30.300 0.023 0.000 0.870 54 R HN -0.023 nan 8.270 nan 0.000 0.445 55 V N 0.157 120.084 119.914 0.022 0.000 2.379 55 V HA -0.143 3.978 4.120 0.001 0.000 0.245 55 V C 1.708 177.807 176.094 0.009 0.000 1.044 55 V CA 1.327 63.639 62.300 0.020 0.000 1.036 55 V CB -0.276 31.560 31.823 0.023 0.000 0.664 55 V HN 0.238 nan 8.190 nan 0.000 0.453 56 I N -0.105 120.469 120.570 0.007 0.000 3.550 56 I HA 0.016 4.187 4.170 0.001 0.000 0.295 56 I C 1.204 177.318 176.117 -0.005 0.000 1.291 56 I CA 0.487 61.786 61.300 -0.002 0.000 1.298 56 I CB -0.527 37.474 38.000 0.002 0.000 1.026 56 I HN 0.337 nan 8.210 nan 0.000 0.491 57 E N 0.585 120.784 120.200 -0.000 0.000 2.435 57 E HA -0.073 4.277 4.350 0.001 0.000 0.256 57 E C 0.538 177.132 176.600 -0.011 0.000 1.245 57 E CA -0.470 55.929 56.400 -0.001 0.000 0.989 57 E CB 0.430 30.134 29.700 0.007 0.000 0.983 57 E HN -0.138 nan 8.360 nan 0.000 0.480 58 K N 1.469 121.863 120.400 -0.010 0.000 2.476 58 K HA -0.090 4.231 4.320 0.001 0.000 0.273 58 K C -0.878 175.699 176.600 -0.038 0.000 1.056 58 K CA 0.501 56.776 56.287 -0.019 0.000 1.150 58 K CB -0.330 32.163 32.500 -0.011 0.000 0.838 58 K HN 0.418 nan 8.250 nan 0.000 0.486 59 T N 2.855 117.378 114.554 -0.052 0.000 2.919 59 T HA 0.197 4.548 4.350 0.001 0.000 0.302 59 T C 0.160 174.808 174.700 -0.086 0.000 1.031 59 T CA -0.952 61.099 62.100 -0.082 0.000 1.127 59 T CB 0.288 69.106 68.868 -0.084 0.000 0.952 59 T HN 0.618 nan 8.240 nan 0.000 0.540 60 N N 1.854 120.485 118.700 -0.115 0.000 2.479 60 N HA 0.215 4.955 4.740 0.001 0.000 0.285 60 N C -0.386 175.025 175.510 -0.165 0.000 1.075 60 N CA -0.971 52.011 53.050 -0.113 0.000 0.967 60 N CB 0.988 39.413 38.487 -0.102 0.000 1.137 60 N HN 0.889 nan 8.380 nan 0.000 0.472 61 E N 0.470 120.552 120.200 -0.196 0.000 2.204 61 E HA 0.569 4.919 4.350 0.001 0.000 0.276 61 E C -0.994 175.320 176.600 -0.476 0.000 0.974 61 E CA -0.902 55.285 56.400 -0.354 0.000 0.815 61 E CB 1.449 30.908 29.700 -0.402 0.000 1.119 61 E HN 0.314 nan 8.360 nan 0.000 0.393 62 K N 1.731 121.779 120.400 -0.587 0.000 2.426 62 K HA 0.478 4.799 4.320 0.001 0.000 0.251 62 K C -1.331 174.914 176.600 -0.592 0.000 0.941 62 K CA -0.489 55.527 56.287 -0.451 0.000 0.808 62 K CB 1.317 33.688 32.500 -0.215 0.000 1.265 62 K HN 0.470 nan 8.250 nan 0.000 0.432 63 F N -0.624 119.337 119.950 0.019 0.000 2.056 63 F HA 0.270 4.797 4.527 0.000 0.000 0.210 63 F C 0.178 176.018 175.800 0.066 0.000 1.238 63 F CA -0.110 57.914 58.000 0.040 0.000 1.288 63 F CB -0.574 38.456 39.000 0.049 0.000 1.811 63 F HN 0.461 nan 8.300 nan 0.000 0.251 64 H N 1.320 120.525 119.070 0.225 0.000 2.899 64 H HA 0.313 4.870 4.556 0.001 0.000 0.303 64 H C -0.232 175.143 175.328 0.078 0.000 1.042 64 H CA 0.396 56.510 56.048 0.111 0.000 1.479 64 H CB 0.393 30.204 29.762 0.082 0.000 1.493 64 H HN 0.309 nan 8.280 nan 0.000 0.534 65 Q N 3.383 122.999 119.800 -0.308 0.000 3.098 65 Q HA 0.439 4.780 4.340 0.001 0.000 0.207 65 Q C -0.226 175.618 176.000 -0.260 0.000 1.156 65 Q CA -0.785 54.903 55.803 -0.191 0.000 0.413 65 Q CB 0.970 29.649 28.738 -0.099 0.000 5.398 65 Q HN 0.719 nan 8.270 nan 0.000 0.298 66 I N -1.760 118.727 120.570 -0.138 0.000 2.910 66 I HA 0.521 4.691 4.170 0.001 0.000 0.310 66 I C -0.388 175.672 176.117 -0.094 0.000 1.043 66 I CA -1.168 60.080 61.300 -0.086 0.000 1.053 66 I CB 1.528 39.536 38.000 0.013 0.000 1.242 66 I HN 0.184 nan 8.210 nan 0.000 0.452 67 E N 2.279 122.437 120.200 -0.071 0.000 2.373 67 E HA 0.188 4.539 4.350 0.001 0.000 0.267 67 E C -0.462 175.985 176.600 -0.254 0.000 1.032 67 E CA 0.084 56.368 56.400 -0.193 0.000 0.889 67 E CB 1.303 30.859 29.700 -0.240 0.000 0.984 67 E HN 0.569 nan 8.360 nan 0.000 0.425 68 K N 1.364 121.550 120.400 -0.356 0.000 2.483 68 K HA 0.207 4.528 4.320 0.001 0.000 0.206 68 K C -0.147 176.229 176.600 -0.372 0.000 1.086 68 K CA 0.049 56.191 56.287 -0.242 0.000 1.052 68 K CB 1.093 33.536 32.500 -0.095 0.000 0.904 68 K HN 0.363 nan 8.250 nan 0.000 0.557 69 E N 0.362 120.144 120.200 -0.697 0.000 2.292 69 E HA 0.438 4.788 4.350 0.001 0.000 0.272 69 E C -1.469 174.635 176.600 -0.826 0.000 0.881 69 E CA -0.689 55.410 56.400 -0.501 0.000 0.754 69 E CB 1.692 31.241 29.700 -0.251 0.000 1.201 69 E HN -0.131 nan 8.360 nan 0.000 0.425 70 F N 0.359 120.315 119.950 0.011 0.000 2.565 70 F HA 0.211 4.739 4.527 0.001 0.000 0.313 70 F C 0.948 176.754 175.800 0.011 0.000 1.091 70 F CA -0.675 57.332 58.000 0.011 0.000 0.915 70 F CB 2.101 41.108 39.000 0.013 0.000 1.208 70 F HN 0.406 nan 8.300 nan 0.000 0.453 71 S N -1.219 114.574 115.700 0.154 0.000 2.539 71 S HA 0.295 4.766 4.470 0.001 0.000 0.221 71 S C 0.133 174.787 174.600 0.090 0.000 0.987 71 S CA -0.154 58.103 58.200 0.095 0.000 0.929 71 S CB 0.310 63.542 63.200 0.053 0.000 0.832 71 S HN 0.551 nan 8.310 nan 0.000 0.492 72 E N 0.958 121.225 120.200 0.110 0.000 2.423 72 E HA 0.555 4.906 4.350 0.001 0.000 0.269 72 E C -1.416 175.218 176.600 0.057 0.000 0.948 72 E CA -0.842 55.600 56.400 0.070 0.000 0.802 72 E CB 2.569 32.302 29.700 0.055 0.000 1.339 72 E HN 0.054 nan 8.360 nan 0.000 0.445 73 V N 2.275 122.204 119.914 0.024 0.000 2.383 73 V HA 0.274 4.395 4.120 0.001 0.000 0.275 73 V C 0.736 176.818 176.094 -0.019 0.000 1.036 73 V CA 0.005 62.302 62.300 -0.004 0.000 0.889 73 V CB 1.152 32.973 31.823 -0.003 0.000 0.985 73 V HN 0.639 nan 8.190 nan 0.000 0.459 74 E N 3.168 123.336 120.200 -0.054 0.000 2.453 74 E HA 0.417 4.767 4.350 0.001 0.000 0.211 74 E C 1.198 177.761 176.600 -0.062 0.000 0.897 74 E CA 0.508 56.878 56.400 -0.051 0.000 1.063 74 E CB 1.172 30.837 29.700 -0.058 0.000 1.080 74 E HN 0.990 nan 8.360 nan 0.000 0.512 75 G N 2.114 110.864 108.800 -0.083 0.000 2.545 75 G HA2 -0.395 3.566 3.960 0.001 0.000 0.240 75 G HA3 -0.395 3.566 3.960 0.001 0.000 0.240 75 G C 0.620 175.469 174.900 -0.086 0.000 1.172 75 G CA 0.218 45.274 45.100 -0.073 0.000 0.949 75 G HN 0.198 nan 8.290 nan 0.000 0.574 76 R N -0.014 120.447 120.500 -0.065 0.000 2.096 76 R HA -0.061 4.280 4.340 0.001 0.000 0.240 76 R C 2.778 179.037 176.300 -0.068 0.000 1.139 76 R CA 2.622 58.684 56.100 -0.063 0.000 0.952 76 R CB -0.467 29.805 30.300 -0.046 0.000 0.854 76 R HN 0.616 nan 8.270 nan 0.000 0.436 77 I N 0.770 121.303 120.570 -0.062 0.000 2.315 77 I HA -0.222 3.949 4.170 0.001 0.000 0.248 77 I C 2.391 178.446 176.117 -0.104 0.000 1.117 77 I CA 1.492 62.759 61.300 -0.054 0.000 1.404 77 I CB -0.180 37.803 38.000 -0.027 0.000 1.071 77 I HN 0.326 nan 8.210 nan 0.000 0.419 78 Q N -0.156 119.528 119.800 -0.194 0.000 2.187 78 Q HA -0.193 4.147 4.340 0.001 0.000 0.199 78 Q C 1.567 177.361 176.000 -0.343 0.000 0.957 78 Q CA 1.362 56.911 55.803 -0.423 0.000 0.857 78 Q CB 0.010 28.407 28.738 -0.570 0.000 0.929 78 Q HN 0.461 nan 8.270 nan 0.000 0.453 79 D N 0.611 120.895 120.400 -0.194 0.000 2.117 79 D HA -0.163 4.477 4.640 0.001 0.000 0.197 79 D C 1.786 178.059 176.300 -0.046 0.000 0.987 79 D CA 0.736 54.667 54.000 -0.115 0.000 0.829 79 D CB -0.045 40.695 40.800 -0.100 0.000 0.961 79 D HN 0.220 nan 8.370 nan 0.000 0.460 80 L N 1.182 122.384 121.223 -0.036 0.000 2.072 80 L HA -0.075 4.266 4.340 0.001 0.000 0.205 80 L C 1.906 178.826 176.870 0.083 0.000 1.079 80 L CA 1.668 56.532 54.840 0.040 0.000 0.752 80 L CB -0.505 41.568 42.059 0.022 0.000 0.906 80 L HN -0.055 nan 8.230 nan 0.000 0.436 81 E N -0.504 119.718 120.200 0.036 0.000 2.085 81 E HA -0.256 4.095 4.350 0.001 0.000 0.194 81 E C 2.115 178.803 176.600 0.146 0.000 0.994 81 E CA 1.606 58.071 56.400 0.108 0.000 0.801 81 E CB -0.091 29.709 29.700 0.168 0.000 0.743 81 E HN 0.477 nan 8.360 nan 0.000 0.453 82 K N -0.108 120.349 120.400 0.095 0.000 2.057 82 K HA -0.170 4.150 4.320 0.001 0.000 0.206 82 K C 2.096 178.785 176.600 0.149 0.000 1.050 82 K CA 1.176 57.546 56.287 0.138 0.000 0.935 82 K CB -0.258 32.290 32.500 0.080 0.000 0.715 82 K HN 0.201 nan 8.250 nan 0.000 0.439 83 Y N 1.420 121.728 120.300 0.012 0.000 2.181 83 Y HA -0.270 4.280 4.550 0.001 0.000 0.288 83 Y C 2.132 178.045 175.900 0.022 0.000 1.146 83 Y CA 0.925 59.032 58.100 0.012 0.000 1.164 83 Y CB 0.042 38.500 38.460 -0.003 0.000 0.982 83 Y HN -0.228 nan 8.280 nan 0.000 0.515 84 V N 0.233 120.198 119.914 0.084 0.000 2.332 84 V HA -0.301 3.819 4.120 0.001 0.000 0.248 84 V C 2.177 178.258 176.094 -0.022 0.000 1.055 84 V CA 2.316 64.619 62.300 0.005 0.000 1.038 84 V CB -0.583 31.279 31.823 0.064 0.000 0.651 84 V HN 0.363 nan 8.190 nan 0.000 0.450 85 E N 0.206 120.422 120.200 0.026 0.000 2.158 85 E HA -0.189 4.162 4.350 0.001 0.000 0.191 85 E C 1.777 178.382 176.600 0.007 0.000 0.982 85 E CA 1.318 57.737 56.400 0.032 0.000 0.823 85 E CB -0.295 29.443 29.700 0.064 0.000 0.766 85 E HN 0.661 nan 8.360 nan 0.000 0.468 86 D N -1.108 119.282 120.400 -0.017 0.000 2.117 86 D HA -0.142 4.498 4.640 0.001 0.000 0.198 86 D C 1.913 178.154 176.300 -0.099 0.000 0.982 86 D CA 2.206 56.185 54.000 -0.035 0.000 0.828 86 D CB -0.314 40.472 40.800 -0.022 0.000 0.967 86 D HN 0.310 nan 8.370 nan 0.000 0.464 87 T N -2.153 112.268 114.554 -0.222 0.000 3.023 87 T HA -0.059 4.292 4.350 0.001 0.000 0.266 87 T C 1.862 176.489 174.700 -0.122 0.000 1.093 87 T CA 1.039 62.997 62.100 -0.236 0.000 1.129 87 T CB -0.258 68.349 68.868 -0.434 0.000 0.899 87 T HN 0.097 nan 8.240 nan 0.000 0.491 88 K N 0.743 121.108 120.400 -0.058 0.000 2.026 88 K HA 0.019 4.340 4.320 0.001 0.000 0.208 88 K C 2.202 178.870 176.600 0.114 0.000 1.048 88 K CA 1.438 57.746 56.287 0.036 0.000 0.929 88 K CB -0.374 32.181 32.500 0.091 0.000 0.713 88 K HN 0.425 nan 8.250 nan 0.000 0.439 89 I N 1.300 121.925 120.570 0.092 0.000 2.179 89 I HA -0.275 3.896 4.170 0.001 0.000 0.242 89 I C 1.619 177.797 176.117 0.103 0.000 1.088 89 I CA 1.460 62.832 61.300 0.121 0.000 1.357 89 I CB -0.259 37.783 38.000 0.070 0.000 1.051 89 I HN 0.218 nan 8.210 nan 0.000 0.409 90 D N 0.640 121.062 120.400 0.037 0.000 2.144 90 D HA -0.144 4.496 4.640 0.001 0.000 0.199 90 D C 2.265 178.583 176.300 0.030 0.000 0.984 90 D CA 1.120 55.137 54.000 0.029 0.000 0.834 90 D CB -0.124 40.666 40.800 -0.016 0.000 0.955 90 D HN 0.252 nan 8.370 nan 0.000 0.465 91 L N -1.223 119.976 121.223 -0.039 0.000 2.072 91 L HA -0.084 4.257 4.340 0.001 0.000 0.205 91 L C 2.059 178.854 176.870 -0.124 0.000 1.079 91 L CA 0.883 55.643 54.840 -0.132 0.000 0.752 91 L CB -0.246 41.657 42.059 -0.260 0.000 0.906 91 L HN 0.191 nan 8.230 nan 0.000 0.436 92 W N -0.420 120.902 121.300 0.037 0.000 2.425 92 W HA -0.149 4.512 4.660 0.002 0.000 0.277 92 W C 2.768 179.313 176.519 0.044 0.000 1.231 92 W CA 0.894 58.261 57.345 0.037 0.000 1.248 92 W CB -0.065 29.401 29.460 0.010 0.000 1.117 92 W HN 0.028 nan 8.180 nan 0.000 0.568 93 S N -0.787 115.057 115.700 0.241 0.000 2.368 93 S HA -0.256 4.215 4.470 0.001 0.000 0.224 93 S C 1.409 176.086 174.600 0.129 0.000 1.029 93 S CA 1.313 59.609 58.200 0.160 0.000 0.988 93 S CB -0.819 62.451 63.200 0.117 0.000 0.838 93 S HN 0.406 nan 8.310 nan 0.000 0.462 94 Y N 2.915 123.225 120.300 0.017 0.000 2.097 94 Y HA -0.191 4.359 4.550 0.001 0.000 0.282 94 Y C 1.985 177.882 175.900 -0.005 0.000 1.152 94 Y CA 1.743 59.836 58.100 -0.011 0.000 1.136 94 Y CB -0.748 37.683 38.460 -0.048 0.000 0.975 94 Y HN 0.281 nan 8.280 nan 0.000 0.498 95 N N -0.033 118.744 118.700 0.129 0.000 2.061 95 N HA -0.272 4.469 4.740 0.001 0.000 0.193 95 N C 1.960 177.483 175.510 0.022 0.000 1.030 95 N CA 1.094 54.172 53.050 0.046 0.000 0.856 95 N CB -0.401 38.114 38.487 0.046 0.000 1.023 95 N HN 0.502 nan 8.380 nan 0.000 0.424 96 A N 1.012 123.890 122.820 0.098 0.000 1.972 96 A HA -0.173 4.147 4.320 0.001 0.000 0.219 96 A C 2.065 179.636 177.584 -0.022 0.000 1.169 96 A CA 1.407 53.483 52.037 0.064 0.000 0.635 96 A CB -0.366 18.686 19.000 0.087 0.000 0.810 96 A HN 0.262 nan 8.150 nan 0.000 0.446 97 E N -0.393 119.759 120.200 -0.080 0.000 2.107 97 E HA -0.120 4.231 4.350 0.001 0.000 0.191 97 E C 1.758 178.247 176.600 -0.186 0.000 0.982 97 E CA 1.148 57.473 56.400 -0.124 0.000 0.809 97 E CB -0.280 29.335 29.700 -0.142 0.000 0.756 97 E HN 0.450 nan 8.360 nan 0.000 0.459 98 L N -0.057 120.980 121.223 -0.311 0.000 2.179 98 L HA 0.069 4.410 4.340 0.001 0.000 0.208 98 L C 2.015 178.809 176.870 -0.128 0.000 1.096 98 L CA 1.224 55.898 54.840 -0.277 0.000 0.779 98 L CB -0.575 41.241 42.059 -0.406 0.000 0.922 98 L HN 0.325 nan 8.230 nan 0.000 0.443 99 L N -0.422 120.751 121.223 -0.083 0.000 2.005 99 L HA -0.103 4.237 4.340 0.001 0.000 0.207 99 L C 2.557 179.417 176.870 -0.016 0.000 1.072 99 L CA 2.267 57.092 54.840 -0.025 0.000 0.744 99 L CB -0.834 41.232 42.059 0.013 0.000 0.895 99 L HN 0.276 nan 8.230 nan 0.000 0.433 100 V N -1.754 118.150 119.914 -0.018 0.000 2.626 100 V HA -0.048 4.073 4.120 0.001 0.000 0.252 100 V C 2.408 178.496 176.094 -0.010 0.000 1.067 100 V CA 1.394 63.691 62.300 -0.006 0.000 1.081 100 V CB -1.443 30.376 31.823 -0.006 0.000 0.686 100 V HN 0.473 nan 8.190 nan 0.000 0.468 101 A N 1.040 123.842 122.820 -0.030 0.000 1.877 101 A HA -0.031 4.290 4.320 0.001 0.000 0.216 101 A C 2.195 179.776 177.584 -0.005 0.000 1.186 101 A CA 2.167 54.189 52.037 -0.025 0.000 0.620 101 A CB -0.716 18.256 19.000 -0.047 0.000 0.822 101 A HN 0.595 nan 8.150 nan 0.000 0.443 102 L N -0.620 120.598 121.223 -0.008 0.000 2.017 102 L HA -0.181 4.159 4.340 0.001 0.000 0.208 102 L C 2.674 179.572 176.870 0.047 0.000 1.073 102 L CA 1.380 56.227 54.840 0.011 0.000 0.745 102 L CB -0.638 41.417 42.059 -0.006 0.000 0.894 102 L HN 0.322 nan 8.230 nan 0.000 0.432 103 E N 0.328 120.554 120.200 0.042 0.000 2.058 103 E HA -0.206 4.145 4.350 0.001 0.000 0.194 103 E C 2.003 178.662 176.600 0.098 0.000 0.997 103 E CA 1.254 57.701 56.400 0.080 0.000 0.801 103 E CB -0.380 29.353 29.700 0.055 0.000 0.746 103 E HN 0.492 nan 8.360 nan 0.000 0.450 104 N N 0.750 119.482 118.700 0.054 0.000 2.142 104 N HA -0.151 4.589 4.740 0.001 0.000 0.186 104 N C 1.870 177.404 175.510 0.040 0.000 1.023 104 N CA 0.894 53.966 53.050 0.036 0.000 0.852 104 N CB -0.380 38.114 38.487 0.012 0.000 0.998 104 N HN 0.127 nan 8.380 nan 0.000 0.424 105 Q N 0.484 120.313 119.800 0.049 0.000 2.096 105 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 105 Q C 1.993 178.048 176.000 0.090 0.000 0.982 105 Q CA 1.544 57.379 55.803 0.052 0.000 0.850 105 Q CB -0.476 28.291 28.738 0.049 0.000 0.901 105 Q HN 0.573 nan 8.270 nan 0.000 0.422 106 H N -1.454 117.632 119.070 0.027 0.000 2.428 106 H HA -0.040 4.516 4.556 0.001 0.000 0.296 106 H C 1.259 176.620 175.328 0.056 0.000 1.062 106 H CA 1.605 57.679 56.048 0.044 0.000 1.350 106 H CB 0.400 30.185 29.762 0.040 0.000 1.403 106 H HN 0.322 nan 8.280 nan 0.000 0.533 107 T N 1.260 115.792 114.554 -0.037 0.000 2.777 107 T HA -0.073 4.278 4.350 0.001 0.000 0.266 107 T C 2.232 176.899 174.700 -0.054 0.000 1.040 107 T CA 1.200 63.259 62.100 -0.068 0.000 1.141 107 T CB -0.106 68.769 68.868 0.012 0.000 0.868 107 T HN 0.301 nan 8.240 nan 0.000 0.444 108 I N 1.158 121.714 120.570 -0.024 0.000 2.394 108 I HA -0.138 4.032 4.170 0.001 0.000 0.251 108 I C 1.997 178.118 176.117 0.007 0.000 1.136 108 I CA 1.105 62.395 61.300 -0.016 0.000 1.425 108 I CB -0.243 37.748 38.000 -0.015 0.000 1.079 108 I HN 0.145 nan 8.210 nan 0.000 0.425 109 D N 0.542 120.950 120.400 0.014 0.000 2.249 109 D HA -0.062 4.578 4.640 0.001 0.000 0.205 109 D C 2.094 178.447 176.300 0.088 0.000 0.962 109 D CA 0.841 54.900 54.000 0.098 0.000 0.860 109 D CB 0.043 40.920 40.800 0.129 0.000 0.955 109 D HN 0.315 nan 8.370 nan 0.000 0.505 110 L N 0.285 121.455 121.223 -0.089 0.000 2.131 110 L HA 0.004 4.344 4.340 0.001 0.000 0.206 110 L C 2.155 179.010 176.870 -0.025 0.000 1.087 110 L CA 1.866 56.639 54.840 -0.112 0.000 0.767 110 L CB -1.557 40.339 42.059 -0.273 0.000 0.917 110 L HN -0.087 nan 8.230 nan 0.000 0.441 111 T N -3.639 110.942 114.554 0.044 0.000 2.821 111 T HA -0.180 4.171 4.350 0.001 0.000 0.267 111 T C 1.727 176.501 174.700 0.123 0.000 1.046 111 T CA 1.184 63.387 62.100 0.172 0.000 1.139 111 T CB -0.774 68.192 68.868 0.163 0.000 0.871 111 T HN 0.445 nan 8.240 nan 0.000 0.454 112 D N 1.353 121.792 120.400 0.065 0.000 2.117 112 D HA -0.109 4.532 4.640 0.001 0.000 0.197 112 D C 2.385 178.658 176.300 -0.045 0.000 0.987 112 D CA 1.448 55.483 54.000 0.058 0.000 0.829 112 D CB -0.616 40.279 40.800 0.160 0.000 0.961 112 D HN 0.420 nan 8.370 nan 0.000 0.460 113 S N -0.392 115.200 115.700 -0.180 0.000 2.353 113 S HA -0.177 4.293 4.470 0.001 0.000 0.222 113 S C 1.798 176.144 174.600 -0.423 0.000 1.035 113 S CA 1.318 59.112 58.200 -0.678 0.000 1.025 113 S CB -0.304 62.519 63.200 -0.627 0.000 0.902 113 S HN 0.201 nan 8.310 nan 0.000 0.440 114 E N 0.630 120.656 120.200 -0.290 0.000 2.118 114 E HA -0.163 4.188 4.350 0.001 0.000 0.195 114 E C 1.956 178.233 176.600 -0.537 0.000 0.992 114 E CA 1.192 57.359 56.400 -0.388 0.000 0.804 114 E CB -0.543 28.911 29.700 -0.411 0.000 0.741 114 E HN 0.572 nan 8.360 nan 0.000 0.458 115 M N 1.544 120.878 119.600 -0.444 0.000 2.065 115 M HA -0.206 4.275 4.480 0.001 0.000 0.259 115 M C 1.831 178.045 176.300 -0.143 0.000 1.069 115 M CA 1.946 57.063 55.300 -0.304 0.000 1.110 115 M CB -0.578 31.957 32.600 -0.108 0.000 1.328 115 M HN 0.014 nan 8.290 nan 0.000 0.405 116 N N -0.478 118.157 118.700 -0.109 0.000 2.120 116 N HA -0.172 4.568 4.740 0.001 0.000 0.188 116 N C 1.572 177.121 175.510 0.066 0.000 1.024 116 N CA 1.705 54.789 53.050 0.057 0.000 0.852 116 N CB -0.069 38.434 38.487 0.027 0.000 1.003 116 N HN 0.414 nan 8.380 nan 0.000 0.424 117 K N 0.020 120.362 120.400 -0.098 0.000 2.063 117 K HA -0.096 4.224 4.320 0.001 0.000 0.208 117 K C 1.940 178.529 176.600 -0.020 0.000 1.048 117 K CA 0.945 57.187 56.287 -0.075 0.000 0.928 117 K CB -0.242 32.164 32.500 -0.157 0.000 0.713 117 K HN 0.245 nan 8.250 nan 0.000 0.442 118 L N 0.007 121.193 121.223 -0.063 0.000 2.017 118 L HA -0.191 4.150 4.340 0.001 0.000 0.208 118 L C 2.213 179.138 176.870 0.091 0.000 1.073 118 L CA 1.241 56.061 54.840 -0.033 0.000 0.745 118 L CB -0.241 41.738 42.059 -0.134 0.000 0.894 118 L HN 0.169 nan 8.230 nan 0.000 0.432 119 F N 0.997 120.980 119.950 0.055 0.000 2.046 119 F HA -0.282 4.246 4.527 0.001 0.000 0.297 119 F C 2.606 178.538 175.800 0.220 0.000 1.123 119 F CA 1.848 59.966 58.000 0.197 0.000 1.199 119 F CB -0.196 38.955 39.000 0.252 0.000 0.972 119 F HN 0.060 nan 8.300 nan 0.000 0.474 120 E N 0.534 120.930 120.200 0.328 0.000 2.160 120 E HA -0.277 4.074 4.350 0.001 0.000 0.195 120 E C 2.195 178.816 176.600 0.035 0.000 0.991 120 E CA 1.319 57.832 56.400 0.189 0.000 0.810 120 E CB -0.460 29.352 29.700 0.187 0.000 0.742 120 E HN 0.498 nan 8.360 nan 0.000 0.466 121 K N 0.440 120.853 120.400 0.021 0.000 2.057 121 K HA -0.097 4.223 4.320 0.001 0.000 0.206 121 K C 2.081 178.642 176.600 -0.065 0.000 1.050 121 K CA 1.539 57.820 56.287 -0.011 0.000 0.935 121 K CB 0.014 32.519 32.500 0.009 0.000 0.715 121 K HN -0.018 nan 8.250 nan 0.000 0.439 122 T N 0.987 115.487 114.554 -0.090 0.000 2.708 122 T HA -0.141 4.210 4.350 0.001 0.000 0.266 122 T C 1.830 176.238 174.700 -0.487 0.000 1.037 122 T CA 1.240 63.207 62.100 -0.221 0.000 1.146 122 T CB -0.227 68.580 68.868 -0.102 0.000 0.865 122 T HN 0.322 nan 8.240 nan 0.000 0.435 123 R N 0.953 121.160 120.500 -0.488 0.000 2.115 123 R HA -0.167 4.174 4.340 0.001 0.000 0.239 123 R C 2.599 178.738 176.300 -0.269 0.000 1.133 123 R CA 1.810 57.648 56.100 -0.437 0.000 0.935 123 R CB -0.184 30.082 30.300 -0.057 0.000 0.853 123 R HN 0.296 nan 8.270 nan 0.000 0.433 124 R N -0.017 120.396 120.500 -0.145 0.000 2.105 124 R HA -0.213 4.128 4.340 0.001 0.000 0.239 124 R C 2.519 178.752 176.300 -0.110 0.000 1.135 124 R CA 2.117 58.161 56.100 -0.095 0.000 0.967 124 R CB -0.251 30.018 30.300 -0.051 0.000 0.861 124 R HN 0.460 nan 8.270 nan 0.000 0.442 125 Q N 0.759 120.481 119.800 -0.128 0.000 2.016 125 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 125 Q C 1.900 177.877 176.000 -0.039 0.000 0.978 125 Q CA 1.260 57.023 55.803 -0.066 0.000 0.833 125 Q CB -0.028 28.663 28.738 -0.079 0.000 0.895 125 Q HN 0.327 nan 8.270 nan 0.000 0.427 126 L N 0.400 121.484 121.223 -0.231 0.000 2.450 126 L HA -0.154 4.186 4.340 0.001 0.000 0.224 126 L C 1.536 178.412 176.870 0.010 0.000 1.149 126 L CA 0.395 55.107 54.840 -0.215 0.000 0.816 126 L CB -0.454 41.312 42.059 -0.487 0.000 0.932 126 L HN 0.303 nan 8.230 nan 0.000 0.449 127 R N 0.137 120.606 120.500 -0.053 0.000 3.587 127 R HA -0.328 4.013 4.340 0.001 0.000 0.556 127 R C 1.214 177.535 176.300 0.035 0.000 0.241 127 R CA 2.078 58.146 56.100 -0.053 0.000 1.724 127 R CB -0.912 29.259 30.300 -0.215 0.000 0.885 127 R HN 0.105 nan 8.270 nan 0.000 0.613 128 E N 1.220 121.481 120.200 0.102 0.000 2.463 128 E HA 0.040 4.390 4.350 0.001 0.000 0.191 128 E C 0.444 177.108 176.600 0.106 0.000 1.083 128 E CA 0.413 56.874 56.400 0.103 0.000 0.872 128 E CB -0.210 29.561 29.700 0.119 0.000 0.966 128 E HN 0.263 nan 8.360 nan 0.000 0.491 129 N N -0.474 118.322 118.700 0.161 0.000 2.205 129 N HA 0.207 4.948 4.740 0.001 0.000 0.201 129 N C -0.418 175.224 175.510 0.221 0.000 1.128 129 N CA 0.292 53.476 53.050 0.223 0.000 0.867 129 N CB 1.088 39.789 38.487 0.357 0.000 0.996 129 N HN 0.065 nan 8.380 nan 0.000 0.503 130 A N -0.092 122.818 122.820 0.151 0.000 2.556 130 A HA 0.708 5.029 4.320 0.001 0.000 0.294 130 A C -1.072 176.658 177.584 0.244 0.000 1.091 130 A CA -0.588 51.540 52.037 0.151 0.000 0.704 130 A CB 1.955 20.934 19.000 -0.036 0.000 1.300 130 A HN 0.024 nan 8.150 nan 0.000 0.406 131 E N 0.246 120.627 120.200 0.303 0.000 2.256 131 E HA 0.338 4.689 4.350 0.001 0.000 0.267 131 E C -1.135 175.639 176.600 0.290 0.000 0.892 131 E CA -0.654 55.931 56.400 0.308 0.000 0.775 131 E CB 2.334 32.252 29.700 0.363 0.000 1.207 131 E HN 0.669 nan 8.360 nan 0.000 0.420 132 E N 2.671 123.014 120.200 0.238 0.000 2.180 132 E HA 0.065 4.415 4.350 0.001 0.000 0.283 132 E C 0.241 176.859 176.600 0.030 0.000 1.061 132 E CA -0.003 56.453 56.400 0.094 0.000 0.861 132 E CB 0.650 30.407 29.700 0.096 0.000 1.056 132 E HN 0.492 nan 8.360 nan 0.000 0.407 133 M N 2.970 122.556 119.600 -0.023 0.000 2.659 133 M HA 0.062 4.543 4.480 0.001 0.000 0.243 133 M C 1.291 177.573 176.300 -0.030 0.000 1.111 133 M CA 1.025 56.322 55.300 -0.006 0.000 1.070 133 M CB 0.322 32.920 32.600 -0.004 0.000 1.525 133 M HN 0.942 nan 8.290 nan 0.000 0.517 134 G N 1.122 109.872 108.800 -0.083 0.000 3.586 134 G HA2 -0.344 3.616 3.960 0.001 0.000 0.212 134 G HA3 -0.344 3.616 3.960 0.001 0.000 0.212 134 G C 0.614 175.450 174.900 -0.107 0.000 1.411 134 G CA 0.249 45.277 45.100 -0.120 0.000 0.898 134 G HN 0.580 nan 8.290 nan 0.000 0.575 135 N N 3.012 121.699 118.700 -0.020 0.000 2.735 135 N HA 0.315 5.055 4.740 0.001 0.000 0.200 135 N C 1.661 177.226 175.510 0.092 0.000 1.383 135 N CA 1.720 54.796 53.050 0.044 0.000 0.939 135 N CB -0.750 37.762 38.487 0.042 0.000 1.074 135 N HN 2.190 nan 8.380 nan 0.000 0.449 136 G N -1.873 106.971 108.800 0.073 0.000 2.179 136 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 136 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 136 G C -0.214 174.788 174.900 0.170 0.000 0.977 136 G CA 0.260 45.474 45.100 0.191 0.000 0.641 136 G HN 0.537 nan 8.290 nan 0.000 0.533 137 C N 0.611 119.925 119.300 0.023 0.000 2.351 137 C HA 0.763 5.224 4.460 0.001 0.000 0.326 137 C C 0.290 175.171 174.990 -0.181 0.000 1.272 137 C CA -1.069 57.947 59.018 -0.003 0.000 1.650 137 C CB 0.150 27.924 27.740 0.058 0.000 2.257 137 C HN 0.289 nan 8.230 nan 0.000 0.505 138 F N 1.798 121.800 119.950 0.087 0.000 2.399 138 F HA 0.442 4.970 4.527 0.001 0.000 0.334 138 F C 0.523 176.282 175.800 -0.070 0.000 1.097 138 F CA -0.521 57.478 58.000 -0.002 0.000 1.076 138 F CB 1.003 39.960 39.000 -0.072 0.000 1.162 138 F HN 0.389 nan 8.300 nan 0.000 0.495 139 K N 3.979 124.409 120.400 0.051 0.000 2.268 139 K HA 0.434 4.754 4.320 0.001 0.000 0.276 139 K C -1.038 175.369 176.600 -0.322 0.000 1.080 139 K CA 0.002 56.170 56.287 -0.197 0.000 0.910 139 K CB 0.022 32.328 32.500 -0.323 0.000 1.163 139 K HN 0.574 nan 8.250 nan 0.000 0.465 140 I N 5.775 126.166 120.570 -0.299 0.000 2.379 140 I HA 0.066 4.237 4.170 0.001 0.000 0.290 140 I C -0.095 175.780 176.117 -0.403 0.000 1.063 140 I CA -0.485 60.620 61.300 -0.325 0.000 1.351 140 I CB 0.468 38.238 38.000 -0.384 0.000 1.410 140 I HN 0.681 nan 8.210 nan 0.000 0.505 141 Y N 5.911 126.150 120.300 -0.101 0.000 2.706 141 Y HA 0.061 4.611 4.550 0.001 0.000 0.362 141 Y C 0.437 176.351 175.900 0.025 0.000 1.107 141 Y CA -0.330 57.744 58.100 -0.044 0.000 1.477 141 Y CB -0.786 37.657 38.460 -0.029 0.000 1.326 141 Y HN 0.662 nan 8.280 nan 0.000 0.499 142 H N -3.356 115.744 119.070 0.050 0.000 2.981 142 H HA 0.341 4.897 4.556 0.001 0.000 0.327 142 H C -1.227 174.103 175.328 0.002 0.000 1.342 142 H CA -1.656 54.424 56.048 0.053 0.000 1.123 142 H CB 0.703 30.515 29.762 0.083 0.000 1.851 142 H HN -0.295 nan 8.280 nan 0.000 0.531 143 K N 1.334 121.861 120.400 0.211 0.000 2.382 143 K HA 0.187 4.507 4.320 0.001 0.000 0.286 143 K C -1.076 175.589 176.600 0.109 0.000 1.062 143 K CA 0.036 56.393 56.287 0.117 0.000 1.000 143 K CB -0.260 32.331 32.500 0.151 0.000 0.954 143 K HN 0.649 nan 8.250 nan 0.000 0.470 144 c N 6.483 125.039 118.600 -0.074 0.000 2.521 144 c HA 0.245 4.816 4.570 0.001 0.000 0.291 144 c C -0.322 173.741 174.090 -0.044 0.000 1.074 144 c CA -1.006 55.268 56.329 -0.093 0.000 1.495 144 c CB -0.997 41.324 42.510 -0.314 0.000 1.862 144 c HN 0.895 nan 8.230 nan 0.000 0.418 145 D N 3.210 123.622 120.400 0.020 0.000 2.384 145 D HA 0.110 4.751 4.640 0.001 0.000 0.244 145 D C 1.004 177.290 176.300 -0.024 0.000 1.251 145 D CA -0.307 53.702 54.000 0.016 0.000 0.961 145 D CB 0.725 41.551 40.800 0.043 0.000 1.116 145 D HN 0.331 nan 8.370 nan 0.000 0.484 146 N N -0.510 118.182 118.700 -0.013 0.000 2.272 146 N HA -0.135 4.606 4.740 0.001 0.000 0.185 146 N C 1.539 177.012 175.510 -0.063 0.000 1.014 146 N CA 1.252 54.273 53.050 -0.048 0.000 0.870 146 N CB -0.485 38.014 38.487 0.020 0.000 0.975 146 N HN 0.601 nan 8.380 nan 0.000 0.433 147 A N -0.294 122.515 122.820 -0.018 0.000 2.021 147 A HA -0.041 4.279 4.320 0.001 0.000 0.216 147 A C 2.566 180.154 177.584 0.006 0.000 1.163 147 A CA 0.769 52.802 52.037 -0.006 0.000 0.676 147 A CB -0.904 18.107 19.000 0.019 0.000 0.818 147 A HN 0.463 nan 8.150 nan 0.000 0.453 148 c N -0.090 118.526 118.600 0.027 0.000 2.436 148 c HA -0.085 4.486 4.570 0.001 0.000 0.277 148 c C 2.415 176.483 174.090 -0.037 0.000 1.241 148 c CA 1.201 57.573 56.329 0.073 0.000 1.721 148 c CB -1.086 41.472 42.510 0.080 0.000 2.043 148 c HN 0.553 nan 8.230 nan 0.000 0.472 149 I N 1.205 121.667 120.570 -0.179 0.000 2.194 149 I HA -0.195 3.975 4.170 0.001 0.000 0.246 149 I C 2.601 178.548 176.117 -0.284 0.000 1.093 149 I CA 2.054 63.154 61.300 -0.333 0.000 1.355 149 I CB -1.727 35.888 38.000 -0.641 0.000 1.046 149 I HN 0.609 nan 8.210 nan 0.000 0.413 150 E N 0.893 120.980 120.200 -0.189 0.000 2.077 150 E HA -0.219 4.131 4.350 0.001 0.000 0.193 150 E C 2.311 178.854 176.600 -0.096 0.000 0.989 150 E CA 1.928 58.248 56.400 -0.132 0.000 0.800 150 E CB 0.153 29.812 29.700 -0.068 0.000 0.746 150 E HN 0.576 nan 8.360 nan 0.000 0.452 151 S N 0.140 115.819 115.700 -0.035 0.000 2.406 151 S HA -0.107 4.364 4.470 0.001 0.000 0.228 151 S C 2.031 176.637 174.600 0.009 0.000 1.020 151 S CA 0.711 58.925 58.200 0.023 0.000 0.965 151 S CB -0.446 62.816 63.200 0.105 0.000 0.798 151 S HN 0.267 nan 8.310 nan 0.000 0.488 152 I N 1.872 122.398 120.570 -0.073 0.000 2.179 152 I HA -0.163 4.008 4.170 0.001 0.000 0.242 152 I C 3.066 179.031 176.117 -0.253 0.000 1.088 152 I CA 1.356 62.539 61.300 -0.196 0.000 1.357 152 I CB -0.320 37.442 38.000 -0.397 0.000 1.051 152 I HN 0.246 nan 8.210 nan 0.000 0.409 153 R N 1.244 121.502 120.500 -0.404 0.000 2.096 153 R HA -0.163 4.178 4.340 0.001 0.000 0.235 153 R C 1.604 177.816 176.300 -0.146 0.000 1.127 153 R CA 1.777 57.574 56.100 -0.504 0.000 0.968 153 R CB -0.638 29.301 30.300 -0.601 0.000 0.861 153 R HN 0.526 nan 8.270 nan 0.000 0.440 154 N N -0.337 118.311 118.700 -0.086 0.000 2.370 154 N HA 0.043 4.784 4.740 0.001 0.000 0.198 154 N C 0.661 176.175 175.510 0.006 0.000 1.156 154 N CA 0.695 53.736 53.050 -0.015 0.000 0.839 154 N CB 0.633 39.114 38.487 -0.009 0.000 0.989 154 N HN 0.255 nan 8.380 nan 0.000 0.468 155 G N -0.463 108.338 108.800 0.002 0.000 2.176 155 G HA2 -0.301 3.659 3.960 0.001 0.000 0.252 155 G HA3 -0.301 3.659 3.960 0.001 0.000 0.252 155 G C 0.597 175.523 174.900 0.043 0.000 1.024 155 G CA 0.793 45.909 45.100 0.026 0.000 0.755 155 G HN 0.725 nan 8.290 nan 0.000 0.507 156 T N -3.347 111.240 114.554 0.055 0.000 3.085 156 T HA 0.360 4.711 4.350 0.001 0.000 0.264 156 T C 0.779 175.543 174.700 0.106 0.000 1.019 156 T CA 0.143 62.279 62.100 0.061 0.000 0.910 156 T CB 0.238 69.127 68.868 0.035 0.000 1.059 156 T HN 0.843 nan 8.240 nan 0.000 0.542 157 Y N 3.301 123.606 120.300 0.007 0.000 2.745 157 Y HA 0.273 4.823 4.550 0.001 0.000 0.335 157 Y C 0.034 175.985 175.900 0.085 0.000 1.212 157 Y CA -0.677 57.452 58.100 0.047 0.000 1.535 157 Y CB 0.166 38.631 38.460 0.008 0.000 1.220 157 Y HN 0.101 nan 8.280 nan 0.000 0.531 158 D N 5.092 125.333 120.400 -0.265 0.000 2.313 158 D HA 0.019 4.660 4.640 0.001 0.000 0.239 158 D C 0.778 176.799 176.300 -0.466 0.000 1.142 158 D CA -0.167 53.689 54.000 -0.240 0.000 0.847 158 D CB 0.491 41.158 40.800 -0.222 0.000 1.082 158 D HN 0.904 nan 8.370 nan 0.000 0.480 159 H N 1.857 120.779 119.070 -0.247 0.000 2.470 159 H HA 0.038 4.594 4.556 0.001 0.000 0.289 159 H C 0.870 176.145 175.328 -0.090 0.000 1.033 159 H CA 0.747 56.729 56.048 -0.110 0.000 1.331 159 H CB 0.370 30.203 29.762 0.120 0.000 1.414 159 H HN 0.267 nan 8.280 nan 0.000 0.545 160 D N 1.133 120.948 120.400 -0.974 0.000 2.117 160 D HA -0.132 4.509 4.640 0.001 0.000 0.197 160 D C 2.290 178.328 176.300 -0.436 0.000 0.987 160 D CA 1.416 55.012 54.000 -0.674 0.000 0.829 160 D CB -0.020 40.501 40.800 -0.466 0.000 0.961 160 D HN 0.327 nan 8.370 nan 0.000 0.460 161 V N 0.326 119.948 119.914 -0.486 0.000 2.439 161 V HA -0.259 3.862 4.120 0.001 0.000 0.253 161 V C 1.230 176.874 176.094 -0.750 0.000 1.074 161 V CA 1.677 63.585 62.300 -0.654 0.000 1.076 161 V CB -0.595 30.685 31.823 -0.905 0.000 0.664 161 V HN 0.323 nan 8.190 nan 0.000 0.461 162 Y N -2.203 117.859 120.300 -0.398 0.000 2.675 162 Y HA 0.353 4.903 4.550 0.001 0.000 0.248 162 Y C 1.906 177.664 175.900 -0.237 0.000 1.161 162 Y CA -0.427 57.431 58.100 -0.403 0.000 1.203 162 Y CB -0.125 37.785 38.460 -0.917 0.000 1.262 162 Y HN -0.039 nan 8.280 nan 0.000 0.544 163 R N 1.294 121.753 120.500 -0.069 0.000 2.080 163 R HA -0.161 4.179 4.340 0.001 0.000 0.236 163 R C 1.135 177.441 176.300 0.010 0.000 1.137 163 R CA 2.486 58.582 56.100 -0.007 0.000 0.943 163 R CB -0.060 30.203 30.300 -0.061 0.000 0.846 163 R HN 0.249 nan 8.270 nan 0.000 0.431 164 D N 0.082 120.471 120.400 -0.018 0.000 2.144 164 D HA -0.199 4.442 4.640 0.001 0.000 0.199 164 D C 1.679 177.991 176.300 0.020 0.000 0.984 164 D CA 1.161 55.161 54.000 0.000 0.000 0.834 164 D CB -0.246 40.545 40.800 -0.016 0.000 0.955 164 D HN 0.481 nan 8.370 nan 0.000 0.465 165 E N 0.824 121.042 120.200 0.031 0.000 2.031 165 E HA -0.180 4.170 4.350 0.001 0.000 0.193 165 E C 2.061 178.721 176.600 0.100 0.000 0.994 165 E CA 1.184 57.628 56.400 0.072 0.000 0.800 165 E CB 0.007 29.772 29.700 0.109 0.000 0.752 165 E HN 0.154 nan 8.360 nan 0.000 0.447 166 A N 0.871 123.771 122.820 0.133 0.000 1.877 166 A HA -0.172 4.149 4.320 0.001 0.000 0.216 166 A C 2.131 179.713 177.584 -0.004 0.000 1.186 166 A CA 1.219 53.350 52.037 0.158 0.000 0.620 166 A CB -0.696 18.443 19.000 0.232 0.000 0.822 166 A HN 0.354 nan 8.150 nan 0.000 0.443 167 L N 0.883 122.088 121.223 -0.031 0.000 2.083 167 L HA -0.163 4.178 4.340 0.001 0.000 0.209 167 L C 2.242 179.050 176.870 -0.103 0.000 1.083 167 L CA 2.015 56.782 54.840 -0.122 0.000 0.752 167 L CB -0.969 41.087 42.059 -0.005 0.000 0.899 167 L HN 0.616 nan 8.230 nan 0.000 0.433 168 N N -0.128 118.560 118.700 -0.019 0.000 2.062 168 N HA -0.257 4.484 4.740 0.001 0.000 0.191 168 N C 1.735 177.232 175.510 -0.022 0.000 1.042 168 N CA 1.809 54.865 53.050 0.010 0.000 0.845 168 N CB -0.266 38.238 38.487 0.029 0.000 1.024 168 N HN 0.491 nan 8.380 nan 0.000 0.424 169 N N 0.079 118.769 118.700 -0.017 0.000 2.348 169 N HA -0.170 4.571 4.740 0.001 0.000 0.185 169 N C 2.015 177.439 175.510 -0.144 0.000 1.019 169 N CA 0.725 53.774 53.050 -0.002 0.000 0.880 169 N CB 0.082 38.622 38.487 0.089 0.000 0.965 169 N HN 0.262 nan 8.380 nan 0.000 0.437 170 R N -0.801 119.471 120.500 -0.379 0.000 2.057 170 R HA 0.045 4.386 4.340 0.001 0.000 0.224 170 R C 0.494 176.508 176.300 -0.476 0.000 1.136 170 R CA 1.074 56.683 56.100 -0.818 0.000 0.968 170 R CB 0.004 29.625 30.300 -1.131 0.000 0.863 170 R HN 0.123 nan 8.270 nan 0.000 0.433 171 F N 1.191 121.056 119.950 -0.142 0.000 2.645 171 F HA 0.294 4.821 4.527 0.001 0.000 0.300 171 F C 0.015 175.785 175.800 -0.049 0.000 1.115 171 F CA -0.336 57.613 58.000 -0.086 0.000 1.355 171 F CB 0.324 39.289 39.000 -0.057 0.000 1.026 171 F HN -0.093 nan 8.300 nan 0.000 0.536 172 Q N 2.050 121.907 119.800 0.095 0.000 2.664 172 Q HA 0.177 4.518 4.340 0.001 0.000 0.223 172 Q C 0.335 176.372 176.000 0.062 0.000 1.298 172 Q CA -0.179 55.666 55.803 0.069 0.000 0.965 172 Q CB -0.596 28.170 28.738 0.046 0.000 1.510 172 Q HN 0.499 nan 8.270 nan 0.000 0.567 173 I N -0.599 120.012 120.570 0.068 0.000 2.578 173 I HA 0.303 4.474 4.170 0.001 0.000 0.286 173 I C 0.076 176.216 176.117 0.039 0.000 1.126 173 I CA -0.240 61.092 61.300 0.053 0.000 1.380 173 I CB 0.104 38.129 38.000 0.042 0.000 1.408 173 I HN 0.003 nan 8.210 nan 0.000 0.532 174 K N 4.619 125.042 120.400 0.038 0.000 2.575 174 K HA 0.676 4.996 4.320 0.001 0.000 0.271 174 K C -0.910 175.709 176.600 0.033 0.000 1.013 174 K CA -0.173 56.134 56.287 0.032 0.000 0.939 174 K CB 1.518 34.036 32.500 0.030 0.000 1.328 174 K HN 0.913 nan 8.250 nan 0.000 0.450 175 G N 0.000 108.817 108.800 0.029 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 175 G CA 0.000 45.116 45.100 0.027 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925