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 1hgh_1_B 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 L N 0.122 121.312 121.223 -0.056 0.000 2.187 2 L HA -0.258 nan 4.340 nan 0.000 0.213 2 L C 1.231 177.782 176.870 -0.532 0.000 1.100 2 L CA 2.561 57.203 54.840 -0.331 0.000 0.765 2 L CB 0.386 42.117 42.059 -0.546 0.000 0.904 2 L HN 0.066 8.652 8.230 0.030 -0.338 0.437 3 F N -4.816 115.139 119.950 0.008 0.000 2.714 3 F HA 0.086 nan 4.527 nan 0.000 0.294 3 F C 0.932 176.754 175.800 0.038 0.000 1.120 3 F CA -0.477 57.540 58.000 0.028 0.000 1.398 3 F CB 0.736 39.752 39.000 0.028 0.000 1.120 3 F HN -0.407 8.307 8.300 0.292 -0.239 0.589 4 G N -1.380 107.484 108.800 0.107 0.000 2.198 4 G HA2 -0.423 nan 3.960 nan 0.000 0.260 4 G HA3 -0.423 nan 3.960 nan 0.000 0.260 4 G C -0.716 174.171 174.900 -0.022 0.000 1.025 4 G CA 0.378 45.510 45.100 0.054 0.000 0.769 4 G HN -0.124 8.510 8.290 0.104 -0.281 0.507 5 A N 0.842 123.547 122.820 -0.192 0.000 1.896 5 A HA 0.265 nan 4.320 nan 0.000 0.213 5 A C -0.152 177.075 177.584 -0.594 0.000 1.306 5 A CA 0.767 52.310 52.037 -0.824 0.000 0.626 5 A CB 1.091 19.741 19.000 -0.584 0.000 0.994 5 A HN 0.057 8.465 8.150 -0.037 -0.280 0.475 6 I N -0.291 120.090 120.570 -0.315 0.000 2.618 6 I HA -0.394 nan 4.170 nan 0.000 0.284 6 I C -0.199 175.807 176.117 -0.186 0.000 1.146 6 I CA 1.671 62.830 61.300 -0.235 0.000 1.425 6 I CB 0.062 37.978 38.000 -0.141 0.000 1.383 6 I HN -0.662 7.675 8.210 -0.211 -0.254 0.562 7 A N 4.574 127.284 122.820 -0.183 0.000 2.783 7 A HA -0.328 nan 4.320 nan 0.000 0.292 7 A C -1.185 176.329 177.584 -0.116 0.000 1.495 7 A CA 0.932 52.890 52.037 -0.131 0.000 0.787 7 A CB -1.366 17.575 19.000 -0.098 0.000 1.017 7 A HN 0.607 8.632 8.150 -0.210 0.000 0.516 8 G N -2.236 106.466 108.800 -0.163 0.000 3.420 8 G HA2 0.221 nan 3.960 nan 0.000 0.183 8 G HA3 0.221 nan 3.960 nan 0.000 0.183 8 G C -0.408 174.435 174.900 -0.095 0.000 1.315 8 G CA -0.228 44.805 45.100 -0.111 0.000 0.958 8 G HN -0.347 7.797 8.290 -0.234 0.005 0.745 9 F N -0.522 119.357 119.950 -0.119 0.000 2.502 9 F HA 0.101 nan 4.527 nan 0.000 0.298 9 F C 0.056 175.763 175.800 -0.154 0.000 1.111 9 F CA 0.643 58.556 58.000 -0.146 0.000 1.445 9 F CB 0.653 39.529 39.000 -0.208 0.000 1.081 9 F HN -0.049 8.174 8.300 -0.127 0.000 0.558 10 I N 1.031 121.316 120.570 -0.475 0.000 2.291 10 I HA -0.113 nan 4.170 nan 0.000 0.292 10 I C 0.417 176.405 176.117 -0.214 0.000 1.064 10 I CA -0.245 60.857 61.300 -0.331 0.000 1.269 10 I CB -0.391 37.298 38.000 -0.519 0.000 1.418 10 I HN -0.253 7.491 8.210 -0.714 0.038 0.485 11 E N 8.509 128.646 120.200 -0.105 0.000 2.086 11 E HA -0.378 nan 4.350 nan 0.000 0.200 11 E C -0.727 175.820 176.600 -0.088 0.000 1.012 11 E CA 2.729 59.087 56.400 -0.070 0.000 0.812 11 E CB 0.160 29.847 29.700 -0.020 0.000 0.743 11 E HN 0.611 8.935 8.360 -0.060 0.000 0.453 12 N N -4.266 114.372 118.700 -0.103 0.000 3.046 12 N HA -0.016 nan 4.740 nan 0.000 0.243 12 N C -1.218 174.184 175.510 -0.180 0.000 1.452 12 N CA -0.616 52.369 53.050 -0.108 0.000 0.882 12 N CB 1.283 39.747 38.487 -0.039 0.000 1.425 12 N HN -0.494 7.824 8.380 -0.102 0.000 0.517 13 G N -2.179 106.516 108.800 -0.175 0.000 2.580 13 G HA2 0.130 nan 3.960 nan 0.000 0.278 13 G HA3 0.130 nan 3.960 nan 0.000 0.278 13 G C -0.890 173.987 174.900 -0.039 0.000 1.212 13 G CA -0.858 44.093 45.100 -0.249 0.000 0.939 13 G HN -0.027 8.183 8.290 -0.134 0.000 0.513 14 W N -0.524 120.733 121.300 -0.071 0.000 2.296 14 W HA 0.249 nan 4.660 nan 0.000 0.316 14 W C 0.945 177.430 176.519 -0.058 0.000 1.022 14 W CA -2.901 54.413 57.345 -0.052 0.000 1.324 14 W CB -0.720 28.719 29.460 -0.034 0.000 1.227 14 W HN 0.066 8.181 8.180 -0.108 0.000 0.409 15 E N 5.305 125.595 120.200 0.150 0.000 2.204 15 E HA -0.260 nan 4.350 nan 0.000 0.194 15 E C 1.307 177.945 176.600 0.063 0.000 0.989 15 E CA 2.211 58.648 56.400 0.062 0.000 0.824 15 E CB -0.232 29.485 29.700 0.028 0.000 0.756 15 E HN 0.599 9.050 8.360 0.152 0.000 0.477 16 G N -1.347 107.499 108.800 0.077 0.000 2.471 16 G HA2 -0.171 nan 3.960 nan 0.000 0.219 16 G HA3 -0.171 nan 3.960 nan 0.000 0.219 16 G C -0.984 173.956 174.900 0.066 0.000 1.125 16 G CA -0.426 44.696 45.100 0.038 0.000 0.775 16 G HN -0.026 8.300 8.290 0.094 0.020 0.548 17 M N 1.855 121.538 119.600 0.139 0.000 2.266 17 M HA -0.067 nan 4.480 nan 0.000 0.340 17 M C -0.206 176.157 176.300 0.105 0.000 1.486 17 M CA 0.651 56.046 55.300 0.158 0.000 1.209 17 M CB 0.122 32.890 32.600 0.280 0.000 1.714 17 M HN -0.753 7.482 8.290 0.175 0.160 0.459 18 I N 1.819 122.440 120.570 0.085 0.000 4.057 18 I HA 0.208 nan 4.170 nan 0.000 0.334 18 I C -0.008 176.161 176.117 0.086 0.000 1.308 18 I CA 1.013 62.355 61.300 0.070 0.000 1.125 18 I CB 0.340 38.369 38.000 0.048 0.000 1.034 18 I HN 0.261 8.521 8.210 0.083 0.000 0.401 19 D N -0.664 119.795 120.400 0.099 0.000 2.340 19 D HA 0.025 nan 4.640 nan 0.000 0.217 19 D C 0.080 176.451 176.300 0.119 0.000 1.081 19 D CA -0.124 53.935 54.000 0.098 0.000 0.842 19 D CB -0.287 40.567 40.800 0.089 0.000 0.934 19 D HN -0.065 8.321 8.370 0.107 0.048 0.511 20 G N -3.113 105.782 108.800 0.158 0.000 2.322 20 G HA2 -0.083 nan 3.960 nan 0.000 0.295 20 G HA3 -0.083 nan 3.960 nan 0.000 0.295 20 G C -2.064 172.999 174.900 0.273 0.000 1.369 20 G CA -0.091 45.119 45.100 0.184 0.000 0.821 20 G HN -0.850 7.487 8.290 0.160 0.050 0.536 21 W N -0.549 120.680 121.300 -0.118 0.000 2.704 21 W HA 0.149 nan 4.660 nan 0.000 0.266 21 W C -0.268 175.905 176.519 -0.578 0.000 1.266 21 W CA -0.896 56.220 57.345 -0.381 0.000 1.377 21 W CB 1.361 30.480 29.460 -0.567 0.000 1.082 21 W HN -0.023 8.289 8.180 0.220 0.000 0.608 22 Y N -6.149 114.240 120.300 0.149 0.000 2.576 22 Y HA 0.259 nan 4.550 nan 0.000 0.346 22 Y C -1.326 174.558 175.900 -0.027 0.000 1.018 22 Y CA -1.019 57.074 58.100 -0.012 0.000 1.050 22 Y CB 3.055 41.490 38.460 -0.042 0.000 1.280 22 Y HN -0.787 7.629 8.280 0.228 0.000 0.474 23 G N -1.376 107.433 108.800 0.015 0.000 2.340 23 G HA2 0.386 nan 3.960 nan 0.000 0.299 23 G HA3 0.386 nan 3.960 nan 0.000 0.299 23 G C -2.246 172.615 174.900 -0.065 0.000 1.291 23 G CA 0.596 45.701 45.100 0.009 0.000 0.841 23 G HN -0.026 8.219 8.290 -0.076 0.000 0.500 24 F N -0.838 119.343 119.950 0.385 0.000 2.532 24 F HA 0.352 nan 4.527 nan 0.000 0.321 24 F C -1.063 174.919 175.800 0.302 0.000 1.089 24 F CA -1.380 56.844 58.000 0.374 0.000 0.926 24 F CB 3.578 42.723 39.000 0.243 0.000 1.168 24 F HN 0.528 9.180 8.300 0.586 0.000 0.459 25 R N 2.275 123.019 120.500 0.407 0.000 2.740 25 R HA 0.888 nan 4.340 nan 0.000 0.282 25 R C -1.136 175.267 176.300 0.171 0.000 0.969 25 R CA -1.357 54.779 56.100 0.060 0.000 0.918 25 R CB 3.781 33.894 30.300 -0.311 0.000 1.175 25 R HN 0.348 8.941 8.270 0.538 0.000 0.464 26 H N -0.770 118.322 119.070 0.036 0.000 2.946 26 H HA 0.417 nan 4.556 nan 0.000 0.365 26 H C -2.351 172.970 175.328 -0.012 0.000 1.197 26 H CA -2.668 53.397 56.048 0.028 0.000 1.131 26 H CB 3.516 33.283 29.762 0.009 0.000 1.849 26 H HN 0.742 8.686 8.280 -0.397 0.098 0.555 27 Q N 1.023 120.852 119.800 0.049 0.000 2.274 27 Q HA 0.338 nan 4.340 nan 0.000 0.268 27 Q C -2.034 174.011 176.000 0.075 0.000 1.015 27 Q CA -1.380 54.418 55.803 -0.010 0.000 0.775 27 Q CB 1.777 30.494 28.738 -0.034 0.000 1.256 27 Q HN 0.233 8.575 8.270 0.121 0.000 0.442 28 N N 2.754 121.518 118.700 0.106 0.000 3.387 28 N HA 0.368 nan 4.740 nan 0.000 0.322 28 N C 1.263 176.799 175.510 0.043 0.000 1.588 28 N CA -0.696 52.398 53.050 0.073 0.000 0.778 28 N CB 2.195 40.741 38.487 0.099 0.000 1.883 28 N HN 0.700 9.014 8.380 0.086 0.118 0.628 29 S N 1.611 117.329 115.700 0.030 0.000 2.368 29 S HA -0.282 nan 4.470 nan 0.000 0.226 29 S C 0.701 175.318 174.600 0.028 0.000 1.044 29 S CA 3.581 61.796 58.200 0.025 0.000 1.062 29 S CB -0.273 62.943 63.200 0.026 0.000 0.931 29 S HN 0.496 8.820 8.310 0.023 0.000 0.440 30 E N -0.592 119.631 120.200 0.039 0.000 2.511 30 E HA -0.019 nan 4.350 nan 0.000 0.196 30 E C -0.608 176.011 176.600 0.032 0.000 1.066 30 E CA -0.076 56.346 56.400 0.036 0.000 0.871 30 E CB -0.032 29.694 29.700 0.043 0.000 0.863 30 E HN 0.197 8.697 8.360 0.048 -0.111 0.520 31 G N -1.083 107.735 108.800 0.029 0.000 2.297 31 G HA2 -0.191 nan 3.960 nan 0.000 0.209 31 G HA3 -0.191 nan 3.960 nan 0.000 0.209 31 G C -2.140 172.733 174.900 -0.046 0.000 1.267 31 G CA -0.800 44.297 45.100 -0.006 0.000 1.127 31 G HN -0.443 7.761 8.290 0.042 0.111 0.498 32 T N 2.748 117.227 114.554 -0.125 0.000 2.895 32 T HA 0.693 nan 4.350 nan 0.000 0.283 32 T C -0.435 174.021 174.700 -0.406 0.000 1.014 32 T CA -0.575 61.359 62.100 -0.276 0.000 1.037 32 T CB 1.787 70.540 68.868 -0.192 0.000 1.006 32 T HN 0.154 8.336 8.240 -0.096 0.000 0.468 33 G N 1.448 109.752 108.800 -0.826 0.000 2.704 33 G HA2 0.298 nan 3.960 nan 0.000 0.293 33 G HA3 0.298 nan 3.960 nan 0.000 0.293 33 G C -3.555 171.159 174.900 -0.310 0.000 1.421 33 G CA 0.119 44.931 45.100 -0.481 0.000 0.870 33 G HN 0.417 8.018 8.290 -1.148 0.000 0.492 34 Q N -0.325 119.434 119.800 -0.068 0.000 2.433 34 Q HA 0.854 nan 4.340 nan 0.000 0.279 34 Q C -2.168 173.914 176.000 0.137 0.000 1.105 34 Q CA -2.136 53.668 55.803 0.003 0.000 0.815 34 Q CB 3.533 32.209 28.738 -0.104 0.000 1.403 34 Q HN 0.290 8.546 8.270 -0.023 0.000 0.435 35 A N 1.325 124.284 122.820 0.231 0.000 2.530 35 A HA 0.278 nan 4.320 nan 0.000 0.297 35 A C -2.399 175.375 177.584 0.317 0.000 1.059 35 A CA 0.300 52.482 52.037 0.243 0.000 0.782 35 A CB 3.485 22.626 19.000 0.235 0.000 1.301 35 A HN 0.675 8.998 8.150 0.289 0.000 0.394 36 A N 2.315 125.281 122.820 0.243 0.000 2.386 36 A HA 0.281 nan 4.320 nan 0.000 0.248 36 A C -1.382 176.359 177.584 0.261 0.000 1.082 36 A CA -0.686 51.495 52.037 0.240 0.000 0.789 36 A CB 0.575 19.683 19.000 0.180 0.000 1.025 36 A HN 0.134 8.664 8.150 0.190 -0.266 0.490 37 D N 0.539 121.086 120.400 0.245 0.000 2.317 37 D HA 0.195 nan 4.640 nan 0.000 0.234 37 D C 0.402 176.803 176.300 0.168 0.000 1.112 37 D CA -0.524 53.627 54.000 0.250 0.000 0.840 37 D CB 1.230 42.151 40.800 0.202 0.000 1.078 37 D HN 0.412 8.805 8.370 0.214 0.105 0.486 38 L N 4.133 125.433 121.223 0.128 0.000 2.341 38 L HA -0.127 nan 4.340 nan 0.000 0.214 38 L C 0.948 177.841 176.870 0.038 0.000 1.115 38 L CA 2.248 57.130 54.840 0.070 0.000 0.820 38 L CB 0.033 42.123 42.059 0.051 0.000 0.944 38 L HN 0.503 8.817 8.230 0.140 0.000 0.452 39 K N -0.228 120.200 120.400 0.047 0.000 2.025 39 K HA -0.364 nan 4.320 nan 0.000 0.207 39 K C 2.183 178.777 176.600 -0.010 0.000 1.049 39 K CA 3.808 60.104 56.287 0.014 0.000 0.933 39 K CB -0.255 32.257 32.500 0.020 0.000 0.714 39 K HN -0.379 7.985 8.250 0.078 -0.067 0.438 40 S N -1.688 114.010 115.700 -0.004 0.000 2.387 40 S HA -0.197 nan 4.470 nan 0.000 0.226 40 S C 2.072 176.708 174.600 0.059 0.000 1.026 40 S CA 3.364 61.523 58.200 -0.067 0.000 0.972 40 S CB -0.035 63.028 63.200 -0.227 0.000 0.814 40 S HN 0.161 8.868 8.310 0.029 -0.379 0.477 41 T N 5.494 120.141 114.554 0.155 0.000 2.665 41 T HA -0.376 nan 4.350 nan 0.000 0.268 41 T C 2.086 176.631 174.700 -0.259 0.000 1.035 41 T CA 4.741 66.835 62.100 -0.010 0.000 1.151 41 T CB -0.748 68.083 68.868 -0.061 0.000 0.862 41 T HN -0.544 7.799 8.240 0.171 0.000 0.438 42 Q N 1.148 120.854 119.800 -0.157 0.000 2.119 42 Q HA -0.264 nan 4.340 nan 0.000 0.201 42 Q C 1.670 177.581 176.000 -0.148 0.000 0.972 42 Q CA 2.559 58.261 55.803 -0.168 0.000 0.847 42 Q CB -0.738 27.944 28.738 -0.094 0.000 0.903 42 Q HN -0.087 8.134 8.270 -0.082 0.000 0.433 43 A N -0.620 122.140 122.820 -0.100 0.000 1.883 43 A HA -0.311 nan 4.320 nan 0.000 0.217 43 A C 1.955 179.491 177.584 -0.080 0.000 1.186 43 A CA 3.011 55.001 52.037 -0.079 0.000 0.624 43 A CB -0.987 17.968 19.000 -0.074 0.000 0.822 43 A HN -0.047 7.987 8.150 -0.079 0.069 0.444 44 A N -1.593 121.186 122.820 -0.068 0.000 1.898 44 A HA -0.279 nan 4.320 nan 0.000 0.216 44 A C 1.992 179.476 177.584 -0.166 0.000 1.181 44 A CA 2.924 54.952 52.037 -0.016 0.000 0.620 44 A CB -0.632 18.506 19.000 0.230 0.000 0.819 44 A HN -0.068 8.059 8.150 -0.038 0.000 0.442 45 I N -1.426 118.886 120.570 -0.429 0.000 2.226 45 I HA -0.623 nan 4.170 nan 0.000 0.245 45 I C 1.659 177.681 176.117 -0.159 0.000 1.100 45 I CA 4.383 65.441 61.300 -0.404 0.000 1.374 45 I CB -0.301 37.381 38.000 -0.531 0.000 1.057 45 I HN 0.106 8.025 8.210 -0.485 0.000 0.413 46 D N -0.341 119.983 120.400 -0.126 0.000 2.144 46 D HA -0.300 nan 4.640 nan 0.000 0.199 46 D C 2.849 179.133 176.300 -0.026 0.000 0.984 46 D CA 3.856 57.818 54.000 -0.063 0.000 0.834 46 D CB -0.659 40.108 40.800 -0.055 0.000 0.955 46 D HN 0.261 8.538 8.370 -0.155 0.000 0.465 47 Q N -0.255 119.535 119.800 -0.018 0.000 2.083 47 Q HA -0.226 nan 4.340 nan 0.000 0.198 47 Q C 2.767 178.790 176.000 0.039 0.000 0.969 47 Q CA 3.092 58.906 55.803 0.018 0.000 0.838 47 Q CB 0.264 29.015 28.738 0.021 0.000 0.900 47 Q HN -0.718 7.529 8.270 -0.038 0.000 0.436 48 I N 0.399 120.994 120.570 0.042 0.000 2.394 48 I HA -0.562 nan 4.170 nan 0.000 0.251 48 I C 1.840 177.991 176.117 0.056 0.000 1.136 48 I CA 3.864 65.208 61.300 0.073 0.000 1.425 48 I CB -0.354 37.727 38.000 0.134 0.000 1.079 48 I HN -0.080 8.145 8.210 0.025 0.000 0.425 49 N N 0.193 118.911 118.700 0.030 0.000 2.216 49 N HA -0.247 nan 4.740 nan 0.000 0.183 49 N C 2.397 177.922 175.510 0.026 0.000 1.017 49 N CA 3.860 56.925 53.050 0.024 0.000 0.861 49 N CB -0.281 38.209 38.487 0.005 0.000 0.986 49 N HN 0.305 8.691 8.380 0.009 0.000 0.428 50 G N 0.066 108.881 108.800 0.025 0.000 2.418 50 G HA2 -0.324 nan 3.960 nan 0.000 0.217 50 G HA3 -0.324 nan 3.960 nan 0.000 0.217 50 G C 0.569 175.492 174.900 0.038 0.000 1.158 50 G CA 1.819 46.935 45.100 0.028 0.000 0.771 50 G HN 0.171 8.392 8.290 0.021 0.083 0.545 51 K N 2.138 122.570 120.400 0.053 0.000 2.026 51 K HA -0.258 nan 4.320 nan 0.000 0.208 51 K C 1.825 178.456 176.600 0.051 0.000 1.048 51 K CA 2.803 59.129 56.287 0.065 0.000 0.929 51 K CB 0.061 32.617 32.500 0.094 0.000 0.713 51 K HN -0.364 7.916 8.250 0.056 0.004 0.439 52 L N -0.543 120.708 121.223 0.046 0.000 2.046 52 L HA -0.356 nan 4.340 nan 0.000 0.208 52 L C 1.837 178.724 176.870 0.028 0.000 1.077 52 L CA 2.791 57.654 54.840 0.037 0.000 0.747 52 L CB -0.379 41.703 42.059 0.038 0.000 0.896 52 L HN -0.058 8.126 8.230 0.049 0.076 0.432 53 N N -1.971 116.744 118.700 0.025 0.000 2.331 53 N HA -0.292 nan 4.740 nan 0.000 0.180 53 N C 2.323 177.844 175.510 0.019 0.000 1.019 53 N CA 2.713 55.774 53.050 0.019 0.000 0.881 53 N CB -0.451 38.045 38.487 0.016 0.000 0.972 53 N HN 0.111 8.508 8.380 0.027 0.000 0.435 54 R N 0.093 120.607 120.500 0.024 0.000 2.090 54 R HA -0.114 nan 4.340 nan 0.000 0.228 54 R C 2.841 179.155 176.300 0.023 0.000 1.110 54 R CA 2.475 58.589 56.100 0.024 0.000 0.973 54 R CB -0.081 30.235 30.300 0.028 0.000 0.869 54 R HN -0.624 7.642 8.270 0.028 0.021 0.440 55 V N 0.736 120.665 119.914 0.025 0.000 2.667 55 V HA -0.217 nan 4.120 nan 0.000 0.252 55 V C 1.381 177.483 176.094 0.013 0.000 1.065 55 V CA 3.247 65.561 62.300 0.024 0.000 1.083 55 V CB -0.225 31.614 31.823 0.027 0.000 0.692 55 V HN -0.608 7.599 8.190 0.028 0.000 0.468 56 I N -3.533 117.043 120.570 0.010 0.000 3.793 56 I HA -0.017 nan 4.170 nan 0.000 0.315 56 I C -0.493 175.622 176.117 -0.003 0.000 1.275 56 I CA 0.100 61.401 61.300 0.001 0.000 1.214 56 I CB 0.132 38.134 38.000 0.004 0.000 1.018 56 I HN -0.494 7.626 8.210 0.014 0.098 0.439 57 E N 1.351 121.553 120.200 0.002 0.000 2.415 57 E HA -0.198 nan 4.350 nan 0.000 0.260 57 E C -0.578 176.017 176.600 -0.008 0.000 1.016 57 E CA 0.346 56.747 56.400 0.002 0.000 0.924 57 E CB 0.101 29.807 29.700 0.010 0.000 0.961 57 E HN -0.792 7.385 8.360 0.008 0.189 0.459 58 K N 6.332 126.725 120.400 -0.012 0.000 4.219 58 K HA -0.250 nan 4.320 nan 0.000 0.459 58 K C -0.131 176.442 176.600 -0.044 0.000 1.025 58 K CA 0.672 56.946 56.287 -0.022 0.000 0.929 58 K CB -0.291 32.201 32.500 -0.013 0.000 1.918 58 K HN 0.209 8.454 8.250 -0.007 0.000 0.276 59 T N 1.262 115.782 114.554 -0.058 0.000 2.799 59 T HA 0.080 nan 4.350 nan 0.000 0.296 59 T C 0.051 174.696 174.700 -0.092 0.000 0.947 59 T CA -0.664 61.381 62.100 -0.092 0.000 1.141 59 T CB 0.261 69.074 68.868 -0.092 0.000 0.891 59 T HN 0.190 8.402 8.240 -0.047 0.000 0.533 60 N N 4.767 123.400 118.700 -0.111 0.000 2.467 60 N HA -0.061 nan 4.740 nan 0.000 0.262 60 N C -1.118 174.299 175.510 -0.155 0.000 1.234 60 N CA -1.074 51.914 53.050 -0.103 0.000 0.952 60 N CB 1.621 40.056 38.487 -0.087 0.000 1.158 60 N HN 0.309 8.605 8.380 -0.140 0.000 0.463 61 E N -1.539 118.552 120.200 -0.182 0.000 2.191 61 E HA 0.168 nan 4.350 nan 0.000 0.274 61 E C -1.101 175.189 176.600 -0.516 0.000 0.948 61 E CA -0.578 55.615 56.400 -0.344 0.000 0.802 61 E CB 1.279 30.773 29.700 -0.344 0.000 1.137 61 E HN 0.146 8.425 8.360 -0.134 0.000 0.397 62 K N 2.096 122.101 120.400 -0.658 0.000 2.426 62 K HA 0.365 nan 4.320 nan 0.000 0.251 62 K C -1.205 174.947 176.600 -0.747 0.000 0.941 62 K CA -0.622 55.334 56.287 -0.551 0.000 0.808 62 K CB 1.383 33.727 32.500 -0.259 0.000 1.265 62 K HN 0.285 8.156 8.250 -0.631 0.000 0.432 63 F N 0.224 120.189 119.950 0.025 0.000 2.186 63 F HA 0.179 nan 4.527 nan 0.000 0.195 63 F C -0.020 175.833 175.800 0.089 0.000 1.284 63 F CA 0.230 58.258 58.000 0.047 0.000 1.259 63 F CB -0.157 38.871 39.000 0.046 0.000 1.795 63 F HN 0.335 8.605 8.300 -0.050 0.000 0.270 64 H N 0.790 119.990 119.070 0.216 0.000 2.929 64 H HA 0.058 nan 4.556 nan 0.000 0.317 64 H C -1.063 174.305 175.328 0.068 0.000 1.031 64 H CA 1.684 57.795 56.048 0.105 0.000 1.466 64 H CB 0.446 30.258 29.762 0.083 0.000 1.482 64 H HN 0.020 8.575 8.280 0.458 0.000 0.561 65 Q N 7.360 127.025 119.800 -0.225 0.000 3.074 65 Q HA 0.142 nan 4.340 nan 0.000 0.208 65 Q C -1.464 174.383 176.000 -0.254 0.000 1.163 65 Q CA -0.790 54.912 55.803 -0.168 0.000 0.358 65 Q CB 1.140 29.824 28.738 -0.091 0.000 5.680 65 Q HN 0.474 8.540 8.270 -0.341 0.000 0.297 66 I N -2.915 117.563 120.570 -0.152 0.000 3.002 66 I HA 0.220 nan 4.170 nan 0.000 0.310 66 I C -1.206 174.848 176.117 -0.105 0.000 1.087 66 I CA -2.396 58.838 61.300 -0.110 0.000 1.017 66 I CB 2.327 40.321 38.000 -0.010 0.000 1.226 66 I HN -0.150 7.995 8.210 -0.108 0.000 0.443 67 E N 2.031 122.179 120.200 -0.087 0.000 2.373 67 E HA 0.018 nan 4.350 nan 0.000 0.267 67 E C -0.196 176.240 176.600 -0.273 0.000 1.032 67 E CA 0.339 56.614 56.400 -0.208 0.000 0.889 67 E CB 0.629 30.160 29.700 -0.281 0.000 0.984 67 E HN 0.346 8.690 8.360 -0.027 0.000 0.425 68 K N 0.680 120.867 120.400 -0.355 0.000 2.483 68 K HA 0.243 nan 4.320 nan 0.000 0.206 68 K C -0.905 175.503 176.600 -0.320 0.000 1.086 68 K CA -0.135 56.017 56.287 -0.226 0.000 1.052 68 K CB 0.666 33.113 32.500 -0.089 0.000 0.904 68 K HN 0.248 8.297 8.250 -0.335 0.000 0.557 69 E N -0.195 119.609 120.200 -0.660 0.000 2.308 69 E HA 0.148 nan 4.350 nan 0.000 0.275 69 E C -1.720 174.440 176.600 -0.734 0.000 0.890 69 E CA -0.060 56.078 56.400 -0.437 0.000 0.754 69 E CB 2.473 32.046 29.700 -0.212 0.000 1.207 69 E HN -0.339 7.481 8.360 -0.901 0.000 0.426 70 F N 0.921 120.877 119.950 0.011 0.000 2.599 70 F HA 0.350 nan 4.527 nan 0.000 0.311 70 F C 0.241 176.048 175.800 0.011 0.000 1.076 70 F CA -0.508 57.499 58.000 0.011 0.000 0.937 70 F CB 1.567 40.574 39.000 0.012 0.000 1.282 70 F HN -0.295 8.068 8.300 0.106 0.000 0.460 71 S N -1.026 114.780 115.700 0.176 0.000 2.520 71 S HA 0.080 nan 4.470 nan 0.000 0.219 71 S C -0.629 174.028 174.600 0.095 0.000 1.028 71 S CA 0.092 58.355 58.200 0.106 0.000 0.921 71 S CB 0.479 63.717 63.200 0.063 0.000 0.844 71 S HN 0.277 8.702 8.310 0.191 0.000 0.495 72 E N 1.538 121.803 120.200 0.108 0.000 2.249 72 E HA 0.120 nan 4.350 nan 0.000 0.263 72 E C -1.642 174.984 176.600 0.044 0.000 0.950 72 E CA -1.279 55.159 56.400 0.064 0.000 0.827 72 E CB 1.864 31.596 29.700 0.053 0.000 1.220 72 E HN -0.621 7.833 8.360 0.156 0.000 0.411 73 V N 0.746 120.668 119.914 0.014 0.000 2.383 73 V HA 0.063 nan 4.120 nan 0.000 0.275 73 V C -0.752 175.323 176.094 -0.032 0.000 1.036 73 V CA 0.165 62.454 62.300 -0.017 0.000 0.889 73 V CB 0.381 32.197 31.823 -0.012 0.000 0.985 73 V HN 0.315 8.514 8.190 0.016 0.000 0.459 74 E N 5.124 125.282 120.200 -0.070 0.000 2.453 74 E HA 0.062 nan 4.350 nan 0.000 0.211 74 E C 0.134 176.692 176.600 -0.070 0.000 0.897 74 E CA -0.452 55.910 56.400 -0.064 0.000 1.063 74 E CB 1.182 30.834 29.700 -0.079 0.000 1.080 74 E HN 0.631 8.925 8.360 -0.110 0.000 0.512 75 G N -0.333 108.414 108.800 -0.089 0.000 2.603 75 G HA2 -0.438 nan 3.960 nan 0.000 0.245 75 G HA3 -0.438 nan 3.960 nan 0.000 0.245 75 G C -0.208 174.640 174.900 -0.086 0.000 1.195 75 G CA -0.220 44.835 45.100 -0.076 0.000 0.953 75 G HN -0.413 7.809 8.290 -0.112 0.000 0.566 76 R N 2.843 123.303 120.500 -0.066 0.000 2.094 76 R HA -0.323 nan 4.340 nan 0.000 0.239 76 R C 1.789 178.051 176.300 -0.064 0.000 1.137 76 R CA 2.964 59.027 56.100 -0.061 0.000 0.943 76 R CB -0.092 30.181 30.300 -0.045 0.000 0.850 76 R HN 0.326 8.563 8.270 -0.054 0.000 0.433 77 I N -2.283 118.251 120.570 -0.061 0.000 2.353 77 I HA -0.289 nan 4.170 nan 0.000 0.248 77 I C 1.017 177.076 176.117 -0.097 0.000 1.119 77 I CA 2.180 63.449 61.300 -0.052 0.000 1.417 77 I CB 0.021 38.004 38.000 -0.028 0.000 1.078 77 I HN -0.118 8.059 8.210 -0.056 0.000 0.421 78 Q N -0.042 119.645 119.800 -0.187 0.000 2.167 78 Q HA -0.375 nan 4.340 nan 0.000 0.202 78 Q C 2.144 177.968 176.000 -0.293 0.000 0.970 78 Q CA 3.452 59.015 55.803 -0.400 0.000 0.855 78 Q CB -0.448 27.950 28.738 -0.567 0.000 0.911 78 Q HN -0.320 7.853 8.270 -0.162 0.000 0.438 79 D N 0.161 120.463 120.400 -0.164 0.000 2.178 79 D HA -0.256 nan 4.640 nan 0.000 0.202 79 D C 2.332 178.623 176.300 -0.014 0.000 0.974 79 D CA 3.435 57.381 54.000 -0.090 0.000 0.841 79 D CB -0.297 40.453 40.800 -0.082 0.000 0.953 79 D HN 0.134 8.416 8.370 -0.146 0.000 0.478 80 L N 0.053 121.269 121.223 -0.012 0.000 2.072 80 L HA -0.221 nan 4.340 nan 0.000 0.205 80 L C 1.210 178.141 176.870 0.102 0.000 1.079 80 L CA 2.951 57.831 54.840 0.066 0.000 0.752 80 L CB -0.061 42.021 42.059 0.038 0.000 0.906 80 L HN -0.542 7.572 8.230 -0.047 0.088 0.436 81 E N -0.400 119.834 120.200 0.057 0.000 2.070 81 E HA -0.514 nan 4.350 nan 0.000 0.197 81 E C 2.524 179.216 176.600 0.154 0.000 1.004 81 E CA 3.863 60.334 56.400 0.118 0.000 0.805 81 E CB -0.385 29.424 29.700 0.181 0.000 0.744 81 E HN -0.075 8.287 8.360 0.002 0.000 0.451 82 K N -1.278 119.196 120.400 0.124 0.000 2.097 82 K HA -0.299 nan 4.320 nan 0.000 0.205 82 K C 2.335 179.023 176.600 0.146 0.000 1.050 82 K CA 3.162 59.541 56.287 0.153 0.000 0.938 82 K CB 0.025 32.589 32.500 0.107 0.000 0.718 82 K HN -0.286 7.979 8.250 0.024 0.000 0.442 83 Y N 0.743 121.056 120.300 0.022 0.000 2.314 83 Y HA -0.352 nan 4.550 nan 0.000 0.293 83 Y C 1.841 177.756 175.900 0.025 0.000 1.129 83 Y CA 3.426 61.536 58.100 0.016 0.000 1.201 83 Y CB 0.164 38.624 38.460 0.000 0.000 0.999 83 Y HN -0.220 8.120 8.280 0.231 0.078 0.541 84 V N -0.223 119.721 119.914 0.049 0.000 2.343 84 V HA -0.547 nan 4.120 nan 0.000 0.247 84 V C 2.035 178.101 176.094 -0.047 0.000 1.051 84 V CA 4.633 66.920 62.300 -0.023 0.000 1.036 84 V CB -0.919 30.931 31.823 0.045 0.000 0.654 84 V HN 0.549 8.720 8.190 0.140 0.103 0.451 85 E N -0.982 119.222 120.200 0.007 0.000 2.072 85 E HA -0.346 nan 4.350 nan 0.000 0.190 85 E C 1.607 178.201 176.600 -0.011 0.000 0.982 85 E CA 2.910 59.319 56.400 0.016 0.000 0.803 85 E CB -0.315 29.414 29.700 0.050 0.000 0.755 85 E HN -0.449 7.939 8.360 0.047 0.000 0.453 86 D N -1.980 118.398 120.400 -0.037 0.000 2.144 86 D HA -0.196 nan 4.640 nan 0.000 0.200 86 D C 2.042 178.275 176.300 -0.111 0.000 0.978 86 D CA 3.299 57.271 54.000 -0.047 0.000 0.833 86 D CB 0.286 41.071 40.800 -0.024 0.000 0.961 86 D HN -0.030 8.324 8.370 -0.025 0.000 0.470 87 T N -1.377 113.029 114.554 -0.246 0.000 2.951 87 T HA -0.205 nan 4.350 nan 0.000 0.268 87 T C 1.808 176.436 174.700 -0.121 0.000 1.073 87 T CA 3.459 65.411 62.100 -0.247 0.000 1.134 87 T CB -0.407 68.206 68.868 -0.426 0.000 0.884 87 T HN -0.244 7.800 8.240 -0.327 0.000 0.479 88 K N 2.540 122.905 120.400 -0.058 0.000 2.026 88 K HA -0.299 nan 4.320 nan 0.000 0.208 88 K C 1.817 178.492 176.600 0.125 0.000 1.048 88 K CA 3.388 59.701 56.287 0.044 0.000 0.929 88 K CB -0.178 32.379 32.500 0.094 0.000 0.713 88 K HN -0.433 7.700 8.250 -0.078 0.071 0.439 89 I N -0.379 120.250 120.570 0.099 0.000 2.226 89 I HA -0.580 nan 4.170 nan 0.000 0.245 89 I C 1.997 178.177 176.117 0.105 0.000 1.100 89 I CA 4.169 65.543 61.300 0.124 0.000 1.374 89 I CB -0.199 37.843 38.000 0.069 0.000 1.057 89 I HN 0.332 8.574 8.210 0.054 0.000 0.413 90 D N 0.199 120.622 120.400 0.040 0.000 2.144 90 D HA -0.195 nan 4.640 nan 0.000 0.200 90 D C 2.725 179.046 176.300 0.035 0.000 0.978 90 D CA 3.564 57.585 54.000 0.035 0.000 0.833 90 D CB -0.404 40.392 40.800 -0.006 0.000 0.961 90 D HN -0.356 8.017 8.370 0.005 0.000 0.470 91 L N 0.076 121.279 121.223 -0.034 0.000 2.027 91 L HA -0.380 nan 4.340 nan 0.000 0.206 91 L C 1.959 178.745 176.870 -0.140 0.000 1.074 91 L CA 3.334 58.098 54.840 -0.126 0.000 0.745 91 L CB -0.223 41.687 42.059 -0.249 0.000 0.898 91 L HN -0.432 7.771 8.230 -0.045 0.000 0.433 92 W N -1.785 119.536 121.300 0.036 0.000 2.374 92 W HA -0.432 nan 4.660 nan 0.000 0.288 92 W C 2.161 178.702 176.519 0.038 0.000 1.218 92 W CA 3.846 61.211 57.345 0.032 0.000 1.245 92 W CB -0.157 29.307 29.460 0.006 0.000 1.126 92 W HN 0.326 8.545 8.180 0.066 0.000 0.545 93 S N -0.153 115.689 115.700 0.237 0.000 2.383 93 S HA -0.353 nan 4.470 nan 0.000 0.227 93 S C 1.477 176.149 174.600 0.119 0.000 1.026 93 S CA 4.133 62.427 58.200 0.157 0.000 0.981 93 S CB -0.454 62.815 63.200 0.115 0.000 0.818 93 S HN -0.019 8.321 8.310 0.208 0.095 0.472 94 Y N 3.125 123.432 120.300 0.012 0.000 2.145 94 Y HA -0.487 nan 4.550 nan 0.000 0.286 94 Y C 0.992 176.884 175.900 -0.012 0.000 1.145 94 Y CA 3.787 61.877 58.100 -0.016 0.000 1.148 94 Y CB 0.075 38.503 38.460 -0.054 0.000 0.981 94 Y HN 0.045 8.451 8.280 0.210 0.000 0.507 95 N N -0.668 118.059 118.700 0.046 0.000 2.069 95 N HA -0.493 nan 4.740 nan 0.000 0.191 95 N C 2.339 177.845 175.510 -0.007 0.000 1.031 95 N CA 3.114 56.155 53.050 -0.015 0.000 0.852 95 N CB -0.827 37.662 38.487 0.004 0.000 1.018 95 N HN -0.052 8.414 8.380 0.143 0.000 0.423 96 A N -0.425 122.439 122.820 0.074 0.000 1.898 96 A HA -0.225 nan 4.320 nan 0.000 0.216 96 A C 2.107 179.675 177.584 -0.027 0.000 1.181 96 A CA 3.157 55.227 52.037 0.055 0.000 0.620 96 A CB -0.703 18.347 19.000 0.083 0.000 0.819 96 A HN 0.028 8.262 8.150 0.141 0.000 0.442 97 E N -0.809 119.343 120.200 -0.079 0.000 2.072 97 E HA -0.233 nan 4.350 nan 0.000 0.191 97 E C 2.160 178.657 176.600 -0.172 0.000 0.985 97 E CA 2.361 58.693 56.400 -0.114 0.000 0.801 97 E CB -0.048 29.581 29.700 -0.120 0.000 0.750 97 E HN -0.517 7.799 8.360 -0.073 0.000 0.452 98 L N -0.195 120.844 121.223 -0.306 0.000 2.109 98 L HA -0.176 nan 4.340 nan 0.000 0.207 98 L C 1.485 178.275 176.870 -0.134 0.000 1.086 98 L CA 2.865 57.538 54.840 -0.278 0.000 0.760 98 L CB -0.206 41.591 42.059 -0.436 0.000 0.910 98 L HN -0.051 7.925 8.230 -0.424 0.000 0.437 99 L N -0.490 120.677 121.223 -0.093 0.000 1.994 99 L HA -0.340 nan 4.340 nan 0.000 0.208 99 L C 1.523 178.382 176.870 -0.019 0.000 1.071 99 L CA 3.696 58.517 54.840 -0.032 0.000 0.745 99 L CB -0.425 41.637 42.059 0.006 0.000 0.892 99 L HN -0.133 8.031 8.230 -0.110 0.000 0.431 100 V N -5.185 114.717 119.914 -0.021 0.000 2.667 100 V HA -0.316 nan 4.120 nan 0.000 0.252 100 V C 1.539 177.628 176.094 -0.010 0.000 1.065 100 V CA 2.930 65.226 62.300 -0.007 0.000 1.083 100 V CB -1.694 30.125 31.823 -0.006 0.000 0.692 100 V HN -0.177 7.995 8.190 -0.030 0.000 0.468 101 A N 1.209 124.011 122.820 -0.029 0.000 1.858 101 A HA -0.352 nan 4.320 nan 0.000 0.216 101 A C 1.718 179.301 177.584 -0.003 0.000 1.190 101 A CA 3.267 55.290 52.037 -0.022 0.000 0.617 101 A CB -0.736 18.238 19.000 -0.043 0.000 0.827 101 A HN -0.493 7.627 8.150 -0.050 0.000 0.443 102 L N -2.081 119.137 121.223 -0.008 0.000 1.989 102 L HA -0.537 nan 4.340 nan 0.000 0.211 102 L C 2.522 179.422 176.870 0.049 0.000 1.071 102 L CA 3.277 58.122 54.840 0.010 0.000 0.749 102 L CB -0.651 41.402 42.059 -0.011 0.000 0.890 102 L HN -0.049 8.164 8.230 -0.028 0.000 0.431 103 E N -1.457 118.771 120.200 0.047 0.000 2.070 103 E HA -0.450 nan 4.350 nan 0.000 0.197 103 E C 2.871 179.533 176.600 0.103 0.000 1.004 103 E CA 3.173 59.626 56.400 0.089 0.000 0.805 103 E CB -0.649 29.087 29.700 0.060 0.000 0.744 103 E HN -0.094 8.280 8.360 0.023 0.000 0.451 104 N N -0.709 118.025 118.700 0.057 0.000 2.188 104 N HA -0.249 nan 4.740 nan 0.000 0.184 104 N C 2.450 177.987 175.510 0.045 0.000 1.018 104 N CA 2.676 55.749 53.050 0.039 0.000 0.858 104 N CB -0.396 38.100 38.487 0.015 0.000 0.989 104 N HN 0.022 8.425 8.380 0.039 0.000 0.426 105 Q N 0.569 120.403 119.800 0.058 0.000 2.084 105 Q HA -0.302 nan 4.340 nan 0.000 0.202 105 Q C 1.998 178.063 176.000 0.109 0.000 0.978 105 Q CA 3.129 58.970 55.803 0.063 0.000 0.844 105 Q CB -0.133 28.638 28.738 0.055 0.000 0.898 105 Q HN -0.051 8.237 8.270 0.054 0.015 0.426 106 H N -0.710 118.379 119.070 0.032 0.000 2.357 106 H HA -0.248 nan 4.556 nan 0.000 0.301 106 H C 2.015 177.377 175.328 0.058 0.000 1.082 106 H CA 3.924 60.001 56.048 0.049 0.000 1.342 106 H CB 0.687 30.474 29.762 0.042 0.000 1.389 106 H HN 0.118 8.522 8.280 0.207 0.000 0.511 107 T N 2.398 116.926 114.554 -0.042 0.000 2.759 107 T HA -0.309 nan 4.350 nan 0.000 0.269 107 T C 2.229 176.894 174.700 -0.058 0.000 1.042 107 T CA 5.493 67.540 62.100 -0.088 0.000 1.140 107 T CB -0.615 68.253 68.868 0.001 0.000 0.864 107 T HN 0.151 8.361 8.240 0.073 0.074 0.455 108 I N 1.256 121.814 120.570 -0.021 0.000 2.252 108 I HA -0.567 nan 4.170 nan 0.000 0.245 108 I C 1.172 177.300 176.117 0.018 0.000 1.102 108 I CA 4.496 65.791 61.300 -0.009 0.000 1.385 108 I CB -0.289 37.708 38.000 -0.005 0.000 1.064 108 I HN -0.203 8.001 8.210 -0.001 0.005 0.414 109 D N 0.144 120.570 120.400 0.044 0.000 2.183 109 D HA -0.187 nan 4.640 nan 0.000 0.203 109 D C 2.535 178.897 176.300 0.104 0.000 0.969 109 D CA 3.374 57.462 54.000 0.145 0.000 0.842 109 D CB -0.184 40.743 40.800 0.212 0.000 0.957 109 D HN -0.484 7.910 8.370 0.040 0.000 0.484 110 L N -0.540 120.639 121.223 -0.073 0.000 1.994 110 L HA -0.351 nan 4.340 nan 0.000 0.208 110 L C 1.427 178.261 176.870 -0.059 0.000 1.071 110 L CA 3.623 58.378 54.840 -0.141 0.000 0.745 110 L CB 0.044 41.907 42.059 -0.327 0.000 0.892 110 L HN 0.432 8.567 8.230 -0.158 0.000 0.431 111 T N -3.260 111.305 114.554 0.018 0.000 2.867 111 T HA -0.365 nan 4.350 nan 0.000 0.268 111 T C 1.955 176.718 174.700 0.105 0.000 1.057 111 T CA 4.054 66.239 62.100 0.143 0.000 1.136 111 T CB -1.038 67.917 68.868 0.145 0.000 0.874 111 T HN -0.075 8.160 8.240 -0.007 0.000 0.466 112 D N 2.134 122.559 120.400 0.041 0.000 2.097 112 D HA -0.253 nan 4.640 nan 0.000 0.195 112 D C 1.614 177.860 176.300 -0.089 0.000 0.989 112 D CA 2.960 56.981 54.000 0.035 0.000 0.827 112 D CB -0.200 40.687 40.800 0.145 0.000 0.966 112 D HN -0.247 8.139 8.370 0.044 0.010 0.456 113 S N -0.225 115.299 115.700 -0.294 0.000 2.359 113 S HA -0.376 nan 4.470 nan 0.000 0.223 113 S C 2.310 176.658 174.600 -0.421 0.000 1.039 113 S CA 3.740 61.488 58.200 -0.753 0.000 1.042 113 S CB -0.055 62.679 63.200 -0.776 0.000 0.915 113 S HN 0.075 8.183 8.310 -0.153 0.110 0.439 114 E N 0.480 120.501 120.200 -0.299 0.000 2.085 114 E HA -0.372 nan 4.350 nan 0.000 0.194 114 E C 2.274 178.569 176.600 -0.508 0.000 0.994 114 E CA 2.530 58.701 56.400 -0.382 0.000 0.801 114 E CB -0.523 28.932 29.700 -0.408 0.000 0.743 114 E HN -0.320 7.908 8.360 -0.220 0.000 0.453 115 M N 0.096 119.465 119.600 -0.385 0.000 2.065 115 M HA -0.384 nan 4.480 nan 0.000 0.259 115 M C 1.786 178.020 176.300 -0.109 0.000 1.069 115 M CA 2.952 58.107 55.300 -0.242 0.000 1.110 115 M CB -0.160 32.408 32.600 -0.054 0.000 1.328 115 M HN -0.306 7.858 8.290 -0.211 0.000 0.405 116 N N -1.473 117.185 118.700 -0.070 0.000 2.223 116 N HA -0.351 nan 4.740 nan 0.000 0.185 116 N C 1.962 177.531 175.510 0.099 0.000 1.016 116 N CA 3.521 56.628 53.050 0.096 0.000 0.863 116 N CB 0.053 38.594 38.487 0.089 0.000 0.983 116 N HN -0.142 8.161 8.380 -0.128 0.000 0.429 117 K N 0.071 120.435 120.400 -0.061 0.000 2.057 117 K HA -0.339 nan 4.320 nan 0.000 0.206 117 K C 2.356 178.954 176.600 -0.003 0.000 1.050 117 K CA 3.333 59.593 56.287 -0.044 0.000 0.935 117 K CB -0.136 32.289 32.500 -0.124 0.000 0.715 117 K HN -0.007 8.025 8.250 -0.166 0.119 0.439 118 L N -0.018 121.173 121.223 -0.054 0.000 2.083 118 L HA -0.329 nan 4.340 nan 0.000 0.209 118 L C 1.265 178.189 176.870 0.091 0.000 1.083 118 L CA 2.974 57.799 54.840 -0.025 0.000 0.752 118 L CB -0.503 41.476 42.059 -0.132 0.000 0.899 118 L HN -0.157 7.986 8.230 -0.145 0.000 0.433 119 F N 0.283 120.269 119.950 0.059 0.000 2.075 119 F HA -0.489 nan 4.527 nan 0.000 0.297 119 F C 1.330 177.263 175.800 0.222 0.000 1.113 119 F CA 4.239 62.354 58.000 0.193 0.000 1.218 119 F CB 0.106 39.256 39.000 0.249 0.000 0.984 119 F HN -0.225 8.157 8.300 0.267 0.078 0.472 120 E N -1.551 118.808 120.200 0.265 0.000 2.118 120 E HA -0.455 nan 4.350 nan 0.000 0.195 120 E C 2.530 179.143 176.600 0.022 0.000 0.992 120 E CA 3.356 59.845 56.400 0.149 0.000 0.804 120 E CB -0.727 29.067 29.700 0.156 0.000 0.741 120 E HN 0.024 8.610 8.360 0.375 0.000 0.458 121 K N -0.072 120.337 120.400 0.015 0.000 2.025 121 K HA -0.258 nan 4.320 nan 0.000 0.207 121 K C 2.435 178.999 176.600 -0.060 0.000 1.049 121 K CA 3.379 59.660 56.287 -0.010 0.000 0.933 121 K CB -0.032 32.473 32.500 0.008 0.000 0.714 121 K HN 0.092 8.349 8.250 0.045 0.020 0.438 122 T N 2.223 116.731 114.554 -0.077 0.000 2.788 122 T HA -0.255 nan 4.350 nan 0.000 0.268 122 T C 1.907 176.328 174.700 -0.464 0.000 1.044 122 T CA 4.455 66.440 62.100 -0.192 0.000 1.139 122 T CB -0.755 68.087 68.868 -0.043 0.000 0.867 122 T HN -0.081 8.145 8.240 -0.023 0.000 0.454 123 R N 1.520 121.761 120.500 -0.431 0.000 2.097 123 R HA -0.458 nan 4.340 nan 0.000 0.236 123 R C 1.993 178.141 176.300 -0.254 0.000 1.135 123 R CA 3.643 59.502 56.100 -0.400 0.000 0.934 123 R CB -0.058 30.206 30.300 -0.060 0.000 0.846 123 R HN 0.051 8.146 8.270 -0.292 0.000 0.431 124 R N -2.947 117.470 120.500 -0.138 0.000 2.105 124 R HA -0.341 nan 4.340 nan 0.000 0.239 124 R C 3.060 179.297 176.300 -0.105 0.000 1.135 124 R CA 2.995 59.041 56.100 -0.089 0.000 0.967 124 R CB -0.322 29.949 30.300 -0.048 0.000 0.861 124 R HN -0.175 8.028 8.270 -0.112 0.000 0.442 125 Q N 0.479 120.206 119.800 -0.123 0.000 2.083 125 Q HA -0.239 nan 4.340 nan 0.000 0.198 125 Q C 1.188 177.165 176.000 -0.038 0.000 0.969 125 Q CA 2.677 58.444 55.803 -0.061 0.000 0.838 125 Q CB -0.120 28.571 28.738 -0.077 0.000 0.900 125 Q HN -0.671 7.392 8.270 -0.158 0.113 0.436 126 L N -4.257 116.830 121.223 -0.227 0.000 2.551 126 L HA -0.165 nan 4.340 nan 0.000 0.228 126 L C 0.434 177.309 176.870 0.009 0.000 1.153 126 L CA 0.521 55.244 54.840 -0.196 0.000 0.851 126 L CB -0.214 41.560 42.059 -0.476 0.000 0.959 126 L HN -0.405 7.614 8.230 -0.351 0.000 0.451 127 R N -2.712 117.758 120.500 -0.049 0.000 3.587 127 R HA -0.543 nan 4.340 nan 0.000 0.556 127 R C 1.451 177.775 176.300 0.040 0.000 0.241 127 R CA 2.396 58.468 56.100 -0.048 0.000 1.724 127 R CB -1.410 28.768 30.300 -0.204 0.000 0.885 127 R HN -0.750 7.297 8.270 -0.101 0.162 0.613 128 E N 0.308 120.573 120.200 0.108 0.000 2.463 128 E HA 0.029 nan 4.350 nan 0.000 0.191 128 E C 0.987 177.654 176.600 0.112 0.000 1.083 128 E CA 0.601 57.070 56.400 0.114 0.000 0.872 128 E CB -0.606 29.182 29.700 0.146 0.000 0.966 128 E HN 0.435 8.882 8.360 0.145 0.000 0.491 129 N N -1.256 117.545 118.700 0.169 0.000 2.280 129 N HA 0.082 nan 4.740 nan 0.000 0.192 129 N C -1.665 173.977 175.510 0.220 0.000 1.109 129 N CA 0.076 53.267 53.050 0.236 0.000 0.855 129 N CB 0.971 39.695 38.487 0.395 0.000 0.974 129 N HN -0.001 8.382 8.380 0.163 0.095 0.482 130 A N -2.482 120.430 122.820 0.153 0.000 2.556 130 A HA 0.546 nan 4.320 nan 0.000 0.294 130 A C -1.992 175.748 177.584 0.260 0.000 1.091 130 A CA -0.748 51.399 52.037 0.183 0.000 0.704 130 A CB 2.908 21.896 19.000 -0.020 0.000 1.300 130 A HN -0.880 7.335 8.150 0.108 0.000 0.406 131 E N -0.932 119.483 120.200 0.358 0.000 2.256 131 E HA 0.191 nan 4.350 nan 0.000 0.267 131 E C -1.827 174.963 176.600 0.316 0.000 0.892 131 E CA -1.904 54.690 56.400 0.324 0.000 0.775 131 E CB 3.835 33.743 29.700 0.347 0.000 1.207 131 E HN 0.351 8.899 8.360 0.313 0.000 0.420 132 E N 4.994 125.347 120.200 0.256 0.000 2.180 132 E HA -0.004 nan 4.350 nan 0.000 0.283 132 E C -0.231 176.389 176.600 0.034 0.000 1.061 132 E CA 0.386 56.845 56.400 0.098 0.000 0.861 132 E CB 0.355 30.113 29.700 0.097 0.000 1.056 132 E HN 0.312 8.812 8.360 0.233 0.000 0.407 133 M N 6.380 125.972 119.600 -0.013 0.000 2.659 133 M HA -0.116 nan 4.480 nan 0.000 0.243 133 M C 0.634 176.918 176.300 -0.026 0.000 1.111 133 M CA 1.077 56.377 55.300 -0.000 0.000 1.070 133 M CB 0.312 32.914 32.600 0.003 0.000 1.525 133 M HN 0.796 9.050 8.290 -0.060 0.000 0.517 134 G N -2.102 106.651 108.800 -0.079 0.000 2.179 134 G HA2 -0.415 nan 3.960 nan 0.000 0.260 134 G HA3 -0.415 nan 3.960 nan 0.000 0.260 134 G C -0.493 174.357 174.900 -0.083 0.000 0.977 134 G CA 0.469 45.496 45.100 -0.122 0.000 0.641 134 G HN 0.405 8.655 8.290 -0.101 -0.021 0.533 135 N N -0.289 118.399 118.700 -0.021 0.000 2.416 135 N HA 0.080 nan 4.740 nan 0.000 0.267 135 N C 0.699 176.273 175.510 0.108 0.000 1.294 135 N CA -2.326 50.762 53.050 0.063 0.000 0.891 135 N CB -0.442 38.073 38.487 0.047 0.000 1.238 135 N HN -0.415 7.875 8.380 -0.028 0.073 0.508 136 G N -1.057 107.798 108.800 0.092 0.000 2.184 136 G HA2 -0.400 nan 3.960 nan 0.000 0.264 136 G HA3 -0.400 nan 3.960 nan 0.000 0.264 136 G C -0.455 174.549 174.900 0.173 0.000 0.975 136 G CA 0.944 46.148 45.100 0.174 0.000 0.642 136 G HN -0.272 7.913 8.290 -0.067 0.064 0.536 137 C N 0.935 120.257 119.300 0.037 0.000 2.376 137 C HA 0.340 nan 4.460 nan 0.000 0.335 137 C C -1.061 173.846 174.990 -0.138 0.000 1.229 137 C CA -0.706 58.329 59.018 0.028 0.000 1.867 137 C CB 0.853 28.640 27.740 0.077 0.000 2.319 137 C HN -0.634 7.745 8.230 0.017 -0.138 0.515 138 F N 1.173 121.193 119.950 0.115 0.000 2.397 138 F HA 0.369 nan 4.527 nan 0.000 0.331 138 F C -0.987 174.787 175.800 -0.042 0.000 1.090 138 F CA -0.813 57.206 58.000 0.032 0.000 1.065 138 F CB 1.884 40.863 39.000 -0.034 0.000 1.184 138 F HN 0.283 8.742 8.300 0.265 0.000 0.499 139 K N 3.537 123.986 120.400 0.082 0.000 2.264 139 K HA 0.280 nan 4.320 nan 0.000 0.277 139 K C -1.319 175.117 176.600 -0.273 0.000 1.067 139 K CA -1.332 54.856 56.287 -0.164 0.000 0.900 139 K CB 0.484 32.815 32.500 -0.281 0.000 1.124 139 K HN 0.771 9.110 8.250 0.147 0.000 0.469 140 I N 7.629 128.030 120.570 -0.280 0.000 2.337 140 I HA 0.006 nan 4.170 nan 0.000 0.291 140 I C 0.450 176.344 176.117 -0.372 0.000 1.046 140 I CA -0.104 61.010 61.300 -0.311 0.000 1.324 140 I CB 0.146 37.899 38.000 -0.413 0.000 1.409 140 I HN 0.535 8.604 8.210 -0.235 0.000 0.494 141 Y N 9.903 130.131 120.300 -0.121 0.000 2.871 141 Y HA -0.173 nan 4.550 nan 0.000 0.378 141 Y C -1.908 174.009 175.900 0.029 0.000 1.069 141 Y CA -0.072 57.998 58.100 -0.051 0.000 1.662 141 Y CB -2.004 36.433 38.460 -0.038 0.000 1.561 141 Y HN 0.421 8.809 8.280 0.181 0.000 0.483 142 H N -7.008 112.099 119.070 0.061 0.000 3.014 142 H HA 0.220 nan 4.556 nan 0.000 0.337 142 H C -1.950 173.386 175.328 0.012 0.000 1.320 142 H CA -2.122 53.965 56.048 0.064 0.000 1.128 142 H CB 2.117 31.937 29.762 0.097 0.000 1.862 142 H HN -0.598 7.431 8.280 -0.285 0.079 0.536 143 K N 0.858 121.403 120.400 0.242 0.000 2.402 143 K HA -0.100 nan 4.320 nan 0.000 0.285 143 K C -0.959 175.745 176.600 0.173 0.000 1.054 143 K CA 0.249 56.622 56.287 0.142 0.000 1.001 143 K CB -0.093 32.493 32.500 0.143 0.000 0.946 143 K HN 0.031 8.909 8.250 0.288 -0.455 0.473 144 c N 7.277 125.878 118.600 0.001 0.000 2.386 144 c HA 0.301 nan 4.570 nan 0.000 0.318 144 c C -1.282 172.798 174.090 -0.018 0.000 1.128 144 c CA -2.180 54.136 56.329 -0.023 0.000 1.438 144 c CB 1.110 43.488 42.510 -0.220 0.000 1.987 144 c HN 0.376 8.574 8.230 -0.054 0.000 0.426 145 D N 7.259 127.677 120.400 0.030 0.000 2.414 145 D HA -0.063 nan 4.640 nan 0.000 0.259 145 D C 0.706 176.988 176.300 -0.029 0.000 1.269 145 D CA -0.797 53.212 54.000 0.014 0.000 1.028 145 D CB 1.013 41.835 40.800 0.037 0.000 1.093 145 D HN 0.065 8.482 8.370 0.077 0.000 0.545 146 N N -0.690 117.993 118.700 -0.030 0.000 2.289 146 N HA -0.351 nan 4.740 nan 0.000 0.184 146 N C 1.992 177.457 175.510 -0.074 0.000 1.016 146 N CA 3.050 56.053 53.050 -0.078 0.000 0.872 146 N CB -0.214 38.259 38.487 -0.024 0.000 0.973 146 N HN 0.146 8.975 8.380 -0.001 -0.449 0.433 147 A N -0.118 122.688 122.820 -0.022 0.000 1.970 147 A HA -0.071 nan 4.320 nan 0.000 0.216 147 A C 1.891 179.481 177.584 0.009 0.000 1.170 147 A CA 2.714 54.747 52.037 -0.006 0.000 0.645 147 A CB -0.767 18.245 19.000 0.020 0.000 0.816 147 A HN -0.292 8.028 8.150 -0.002 -0.171 0.447 148 c N -0.360 118.259 118.600 0.031 0.000 2.436 148 c HA -0.288 nan 4.570 nan 0.000 0.277 148 c C 2.228 176.303 174.090 -0.024 0.000 1.241 148 c CA 3.553 59.927 56.329 0.076 0.000 1.721 148 c CB -1.293 41.267 42.510 0.083 0.000 2.043 148 c HN -0.440 7.995 8.230 0.032 -0.186 0.472 149 I N 0.847 121.329 120.570 -0.146 0.000 2.248 149 I HA -0.489 nan 4.170 nan 0.000 0.248 149 I C 2.043 178.004 176.117 -0.260 0.000 1.107 149 I CA 2.752 63.886 61.300 -0.278 0.000 1.373 149 I CB -1.667 36.037 38.000 -0.493 0.000 1.055 149 I HN 0.351 8.476 8.210 -0.141 0.000 0.418 150 E N -0.555 119.539 120.200 -0.178 0.000 2.204 150 E HA -0.278 nan 4.350 nan 0.000 0.194 150 E C 2.070 178.615 176.600 -0.093 0.000 0.989 150 E CA 2.851 59.169 56.400 -0.137 0.000 0.824 150 E CB -0.724 28.929 29.700 -0.079 0.000 0.756 150 E HN 0.100 8.298 8.360 -0.150 0.072 0.477 151 S N -0.037 115.646 115.700 -0.029 0.000 2.406 151 S HA -0.193 nan 4.470 nan 0.000 0.228 151 S C 2.185 176.797 174.600 0.020 0.000 1.020 151 S CA 3.551 61.772 58.200 0.035 0.000 0.965 151 S CB -0.675 62.600 63.200 0.126 0.000 0.798 151 S HN -0.221 7.985 8.310 -0.011 0.098 0.488 152 I N 3.155 123.680 120.570 -0.076 0.000 2.179 152 I HA -0.457 nan 4.170 nan 0.000 0.242 152 I C 2.614 178.575 176.117 -0.259 0.000 1.088 152 I CA 3.665 64.835 61.300 -0.215 0.000 1.357 152 I CB -0.383 37.367 38.000 -0.415 0.000 1.051 152 I HN -0.431 7.726 8.210 -0.089 0.000 0.409 153 R N -0.431 119.834 120.500 -0.392 0.000 2.073 153 R HA -0.369 nan 4.340 nan 0.000 0.234 153 R C 1.471 177.687 176.300 -0.140 0.000 1.134 153 R CA 3.411 59.233 56.100 -0.463 0.000 0.952 153 R CB -0.086 29.921 30.300 -0.488 0.000 0.850 153 R HN -0.049 7.993 8.270 -0.381 0.000 0.433 154 N N -4.416 114.235 118.700 -0.082 0.000 2.434 154 N HA -0.060 nan 4.740 nan 0.000 0.196 154 N C 0.274 175.787 175.510 0.005 0.000 1.183 154 N CA -0.615 52.426 53.050 -0.015 0.000 0.849 154 N CB -0.264 38.218 38.487 -0.008 0.000 0.992 154 N HN -0.224 8.094 8.380 -0.102 0.000 0.460 155 G N -2.312 106.490 108.800 0.002 0.000 2.143 155 G HA2 -0.349 nan 3.960 nan 0.000 0.248 155 G HA3 -0.349 nan 3.960 nan 0.000 0.248 155 G C 0.182 175.112 174.900 0.051 0.000 0.991 155 G CA 0.537 45.654 45.100 0.028 0.000 0.689 155 G HN -0.296 7.785 8.290 -0.030 0.192 0.522 156 T N -4.576 110.015 114.554 0.062 0.000 3.129 156 T HA 0.092 nan 4.350 nan 0.000 0.267 156 T C -0.215 174.553 174.700 0.113 0.000 1.018 156 T CA -1.540 60.601 62.100 0.067 0.000 0.903 156 T CB 0.545 69.436 68.868 0.039 0.000 1.067 156 T HN -0.244 8.157 8.240 0.053 -0.128 0.549 157 Y N 3.390 123.698 120.300 0.014 0.000 2.620 157 Y HA -0.206 nan 4.550 nan 0.000 0.330 157 Y C -1.035 174.920 175.900 0.093 0.000 1.186 157 Y CA 0.664 58.796 58.100 0.053 0.000 1.467 157 Y CB 0.880 39.349 38.460 0.015 0.000 1.262 157 Y HN -0.750 7.608 8.280 0.230 0.060 0.550 158 D N 7.513 127.722 120.400 -0.319 0.000 2.373 158 D HA 0.081 nan 4.640 nan 0.000 0.227 158 D C 0.006 176.023 176.300 -0.473 0.000 1.091 158 D CA -1.686 52.157 54.000 -0.261 0.000 0.840 158 D CB 0.942 41.605 40.800 -0.228 0.000 1.060 158 D HN 0.061 8.230 8.370 -0.335 0.000 0.502 159 H N 3.054 121.974 119.070 -0.251 0.000 2.423 159 H HA -0.172 nan 4.556 nan 0.000 0.297 159 H C 1.749 177.042 175.328 -0.059 0.000 1.075 159 H CA 2.277 58.279 56.048 -0.076 0.000 1.342 159 H CB 0.138 29.991 29.762 0.152 0.000 1.395 159 H HN 0.433 8.854 8.280 0.235 0.000 0.530 160 D N 0.028 119.845 120.400 -0.972 0.000 2.144 160 D HA -0.235 nan 4.640 nan 0.000 0.199 160 D C 2.717 178.759 176.300 -0.431 0.000 0.984 160 D CA 3.562 57.138 54.000 -0.708 0.000 0.834 160 D CB -0.103 40.397 40.800 -0.499 0.000 0.955 160 D HN -0.054 8.081 8.370 -0.814 -0.253 0.465 161 V N -1.181 118.441 119.914 -0.487 0.000 2.380 161 V HA -0.260 nan 4.120 nan 0.000 0.251 161 V C 1.152 176.816 176.094 -0.717 0.000 1.063 161 V CA 2.802 64.709 62.300 -0.655 0.000 1.055 161 V CB -0.261 30.979 31.823 -0.972 0.000 0.657 161 V HN -0.499 7.396 8.190 -0.478 0.008 0.455 162 Y N -7.529 112.549 120.300 -0.370 0.000 2.557 162 Y HA 0.307 nan 4.550 nan 0.000 0.247 162 Y C 0.286 176.068 175.900 -0.197 0.000 1.164 162 Y CA -1.780 56.091 58.100 -0.382 0.000 1.218 162 Y CB -0.239 37.692 38.460 -0.881 0.000 1.210 162 Y HN -0.478 7.530 8.280 -0.229 0.135 0.529 163 R N 2.141 122.626 120.500 -0.024 0.000 2.091 163 R HA -0.438 nan 4.340 nan 0.000 0.238 163 R C 1.227 177.555 176.300 0.046 0.000 1.136 163 R CA 4.565 60.689 56.100 0.040 0.000 0.959 163 R CB -0.359 29.935 30.300 -0.011 0.000 0.856 163 R HN -0.502 7.567 8.270 -0.135 0.119 0.437 164 D N -2.507 117.897 120.400 0.008 0.000 2.144 164 D HA -0.234 nan 4.640 nan 0.000 0.200 164 D C 1.896 178.224 176.300 0.047 0.000 0.978 164 D CA 3.942 57.957 54.000 0.026 0.000 0.833 164 D CB -0.589 40.212 40.800 0.002 0.000 0.961 164 D HN 0.187 8.537 8.370 -0.034 0.000 0.470 165 E N 1.070 121.301 120.200 0.052 0.000 2.058 165 E HA -0.312 nan 4.350 nan 0.000 0.194 165 E C 1.664 178.341 176.600 0.129 0.000 0.997 165 E CA 2.813 59.268 56.400 0.091 0.000 0.801 165 E CB -0.011 29.760 29.700 0.118 0.000 0.746 165 E HN -0.235 8.141 8.360 0.027 0.000 0.450 166 A N -0.199 122.719 122.820 0.164 0.000 1.858 166 A HA -0.250 nan 4.320 nan 0.000 0.216 166 A C 2.243 179.850 177.584 0.037 0.000 1.190 166 A CA 3.222 55.368 52.037 0.181 0.000 0.617 166 A CB -0.666 18.486 19.000 0.253 0.000 0.827 166 A HN 0.131 8.375 8.150 0.157 0.000 0.443 167 L N -2.526 118.718 121.223 0.035 0.000 2.127 167 L HA -0.525 nan 4.340 nan 0.000 0.211 167 L C 2.270 179.158 176.870 0.030 0.000 1.089 167 L CA 2.996 57.844 54.840 0.014 0.000 0.757 167 L CB -0.765 41.366 42.059 0.120 0.000 0.899 167 L HN 0.267 8.542 8.230 0.074 0.000 0.434 168 N N -0.687 118.044 118.700 0.050 0.000 2.058 168 N HA -0.359 nan 4.740 nan 0.000 0.191 168 N C 2.017 177.546 175.510 0.032 0.000 1.037 168 N CA 3.633 56.717 53.050 0.057 0.000 0.848 168 N CB -0.053 38.469 38.487 0.059 0.000 1.021 168 N HN -0.108 8.308 8.380 0.060 0.000 0.422 169 N N -1.063 117.656 118.700 0.033 0.000 2.149 169 N HA -0.356 nan 4.740 nan 0.000 0.188 169 N C 1.208 176.679 175.510 -0.066 0.000 1.019 169 N CA 3.039 56.120 53.050 0.053 0.000 0.857 169 N CB 0.176 38.756 38.487 0.155 0.000 0.997 169 N HN -0.374 8.039 8.380 0.054 0.000 0.426 170 R N -2.000 118.310 120.500 -0.317 0.000 2.080 170 R HA -0.124 nan 4.340 nan 0.000 0.222 170 R C 0.795 176.754 176.300 -0.570 0.000 1.107 170 R CA 2.494 58.093 56.100 -0.835 0.000 0.980 170 R CB 0.682 30.274 30.300 -1.181 0.000 0.879 170 R HN -0.174 7.925 8.270 -0.234 0.030 0.439 171 F N -4.246 115.621 119.950 -0.139 0.000 2.414 171 F HA 0.124 nan 4.527 nan 0.000 0.255 171 F C 1.300 177.075 175.800 -0.041 0.000 1.032 171 F CA 0.993 58.944 58.000 -0.082 0.000 1.049 171 F CB 0.483 39.449 39.000 -0.057 0.000 1.140 171 F HN -0.471 7.731 8.300 -0.164 0.000 0.643 172 Q N -1.904 118.015 119.800 0.197 0.000 2.062 172 Q HA -0.477 nan 4.340 nan 0.000 0.216 172 Q C 2.220 178.268 176.000 0.080 0.000 1.052 172 Q CA 2.742 58.611 55.803 0.110 0.000 0.910 172 Q CB 0.205 28.992 28.738 0.082 0.000 1.043 172 Q HN -0.300 8.103 8.270 0.223 0.000 0.425 173 I N -3.432 117.177 120.570 0.066 0.000 4.792 173 I HA -0.455 nan 4.170 nan 0.000 0.050 173 I C 0.662 176.808 176.117 0.048 0.000 0.633 173 I CA 2.634 63.967 61.300 0.056 0.000 0.487 173 I CB -0.810 37.225 38.000 0.058 0.000 0.488 173 I HN -0.195 8.053 8.210 0.063 0.000 0.159 174 K N -1.588 118.840 120.400 0.047 0.000 2.929 174 K HA 0.217 nan 4.320 nan 0.000 0.155 174 K C -0.327 176.293 176.600 0.033 0.000 1.096 174 K CA -0.119 56.189 56.287 0.036 0.000 1.123 174 K CB 1.029 33.549 32.500 0.033 0.000 0.757 174 K HN 0.226 8.509 8.250 0.054 0.000 0.405 175 G N 0.000 108.823 108.800 0.038 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.118 45.100 0.031 0.000 0.502 175 G HN 0.000 8.319 8.290 0.048 0.000 0.925