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 1hgd_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 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 L N 0.071 121.269 121.223 -0.042 0.000 2.201 2 L HA -0.151 nan 4.340 nan 0.000 0.212 2 L C 1.244 177.812 176.870 -0.503 0.000 1.105 2 L CA 2.404 57.059 54.840 -0.309 0.000 0.775 2 L CB 0.471 42.225 42.059 -0.508 0.000 0.913 2 L HN 0.074 8.641 8.230 0.050 -0.307 0.440 3 F N -4.374 115.577 119.950 0.001 0.000 2.714 3 F HA 0.075 nan 4.527 nan 0.000 0.294 3 F C 0.950 176.767 175.800 0.029 0.000 1.120 3 F CA -0.256 57.758 58.000 0.022 0.000 1.398 3 F CB 0.816 39.830 39.000 0.022 0.000 1.120 3 F HN -0.355 8.356 8.300 0.277 -0.244 0.589 4 G N -1.535 107.327 108.800 0.102 0.000 2.160 4 G HA2 -0.421 nan 3.960 nan 0.000 0.251 4 G HA3 -0.421 nan 3.960 nan 0.000 0.251 4 G C -0.723 174.133 174.900 -0.074 0.000 1.008 4 G CA 0.339 45.462 45.100 0.038 0.000 0.724 4 G HN -0.090 8.548 8.290 0.099 -0.289 0.514 5 A N 1.019 123.703 122.820 -0.228 0.000 1.896 5 A HA 0.284 nan 4.320 nan 0.000 0.213 5 A C -0.211 177.011 177.584 -0.604 0.000 1.306 5 A CA 0.852 52.380 52.037 -0.848 0.000 0.626 5 A CB 1.044 19.711 19.000 -0.556 0.000 0.994 5 A HN 0.029 8.419 8.150 -0.051 -0.270 0.475 6 I N -0.534 119.848 120.570 -0.314 0.000 2.618 6 I HA -0.400 nan 4.170 nan 0.000 0.284 6 I C -0.182 175.820 176.117 -0.192 0.000 1.146 6 I CA 1.728 62.887 61.300 -0.234 0.000 1.425 6 I CB 0.091 38.008 38.000 -0.137 0.000 1.383 6 I HN -0.504 7.869 8.210 -0.207 -0.288 0.562 7 A N 4.111 126.819 122.820 -0.187 0.000 2.798 7 A HA -0.330 nan 4.320 nan 0.000 0.282 7 A C -1.107 176.401 177.584 -0.127 0.000 1.464 7 A CA 0.974 52.929 52.037 -0.136 0.000 0.844 7 A CB -1.299 17.640 19.000 -0.101 0.000 1.006 7 A HN 0.653 8.677 8.150 -0.209 0.000 0.577 8 G N -2.059 106.631 108.800 -0.183 0.000 3.259 8 G HA2 0.233 nan 3.960 nan 0.000 0.193 8 G HA3 0.233 nan 3.960 nan 0.000 0.193 8 G C -0.335 174.487 174.900 -0.130 0.000 1.457 8 G CA -0.306 44.711 45.100 -0.138 0.000 0.771 8 G HN -0.325 7.798 8.290 -0.258 0.012 0.765 9 F N -0.568 119.311 119.950 -0.119 0.000 2.451 9 F HA 0.057 nan 4.527 nan 0.000 0.299 9 F C -0.040 175.665 175.800 -0.159 0.000 1.101 9 F CA 0.651 58.561 58.000 -0.149 0.000 1.436 9 F CB 0.528 39.400 39.000 -0.214 0.000 1.074 9 F HN 0.043 8.122 8.300 -0.206 0.098 0.553 10 I N 0.947 121.234 120.570 -0.471 0.000 2.291 10 I HA -0.076 nan 4.170 nan 0.000 0.290 10 I C 0.383 176.374 176.117 -0.210 0.000 1.050 10 I CA -0.426 60.686 61.300 -0.314 0.000 1.245 10 I CB -0.251 37.458 38.000 -0.486 0.000 1.405 10 I HN -0.378 7.371 8.210 -0.690 0.048 0.478 11 E N 8.273 128.411 120.200 -0.103 0.000 2.086 11 E HA -0.375 nan 4.350 nan 0.000 0.200 11 E C -0.726 175.820 176.600 -0.089 0.000 1.012 11 E CA 2.711 59.068 56.400 -0.072 0.000 0.812 11 E CB 0.171 29.858 29.700 -0.022 0.000 0.743 11 E HN 0.719 9.045 8.360 -0.058 0.000 0.453 12 N N -4.403 114.234 118.700 -0.105 0.000 3.046 12 N HA -0.017 nan 4.740 nan 0.000 0.243 12 N C -1.173 174.229 175.510 -0.180 0.000 1.452 12 N CA -0.594 52.389 53.050 -0.110 0.000 0.882 12 N CB 1.252 39.714 38.487 -0.043 0.000 1.425 12 N HN -0.480 7.841 8.380 -0.098 0.000 0.517 13 G N -2.131 106.561 108.800 -0.180 0.000 2.580 13 G HA2 0.121 nan 3.960 nan 0.000 0.278 13 G HA3 0.121 nan 3.960 nan 0.000 0.278 13 G C -0.861 174.000 174.900 -0.064 0.000 1.212 13 G CA -0.854 44.092 45.100 -0.256 0.000 0.939 13 G HN -0.032 8.178 8.290 -0.134 0.000 0.513 14 W N -0.676 120.586 121.300 -0.063 0.000 2.278 14 W HA 0.241 nan 4.660 nan 0.000 0.317 14 W C 0.901 177.388 176.519 -0.052 0.000 1.030 14 W CA -2.875 54.443 57.345 -0.045 0.000 1.334 14 W CB -0.800 28.644 29.460 -0.026 0.000 1.215 14 W HN 0.083 8.187 8.180 -0.127 0.000 0.405 15 E N 5.135 125.425 120.200 0.150 0.000 2.265 15 E HA -0.245 nan 4.350 nan 0.000 0.196 15 E C 1.177 177.816 176.600 0.066 0.000 0.996 15 E CA 2.096 58.534 56.400 0.064 0.000 0.832 15 E CB -0.226 29.492 29.700 0.030 0.000 0.756 15 E HN 0.583 9.035 8.360 0.152 0.000 0.491 16 G N -1.773 107.078 108.800 0.085 0.000 2.744 16 G HA2 -0.090 nan 3.960 nan 0.000 0.211 16 G HA3 -0.090 nan 3.960 nan 0.000 0.211 16 G C -1.196 173.747 174.900 0.072 0.000 1.143 16 G CA -0.556 44.570 45.100 0.045 0.000 0.788 16 G HN -0.044 8.286 8.290 0.107 0.024 0.534 17 M N 1.797 121.486 119.600 0.149 0.000 2.201 17 M HA 0.049 nan 4.480 nan 0.000 0.345 17 M C -0.285 176.082 176.300 0.113 0.000 1.352 17 M CA 0.175 55.576 55.300 0.167 0.000 1.218 17 M CB 0.132 32.916 32.600 0.306 0.000 1.512 17 M HN -0.714 7.629 8.290 0.181 0.055 0.447 18 I N 1.730 122.353 120.570 0.089 0.000 3.968 18 I HA 0.190 nan 4.170 nan 0.000 0.328 18 I C -0.089 176.081 176.117 0.088 0.000 1.290 18 I CA 1.084 62.428 61.300 0.073 0.000 1.163 18 I CB 0.222 38.251 38.000 0.050 0.000 1.024 18 I HN 0.267 8.528 8.210 0.084 0.000 0.413 19 D N -0.879 119.582 120.400 0.103 0.000 2.369 19 D HA 0.035 nan 4.640 nan 0.000 0.211 19 D C 0.022 176.395 176.300 0.121 0.000 1.077 19 D CA -0.225 53.836 54.000 0.100 0.000 0.842 19 D CB -0.181 40.673 40.800 0.090 0.000 0.947 19 D HN -0.111 8.273 8.370 0.111 0.053 0.509 20 G N -3.021 105.875 108.800 0.160 0.000 2.466 20 G HA2 -0.050 nan 3.960 nan 0.000 0.291 20 G HA3 -0.050 nan 3.960 nan 0.000 0.291 20 G C -2.014 173.045 174.900 0.265 0.000 1.460 20 G CA 0.043 45.252 45.100 0.180 0.000 0.791 20 G HN -0.840 7.500 8.290 0.164 0.048 0.505 21 W N -0.411 120.821 121.300 -0.114 0.000 2.576 21 W HA 0.113 nan 4.660 nan 0.000 0.275 21 W C -0.231 175.966 176.519 -0.537 0.000 1.241 21 W CA -0.872 56.256 57.345 -0.361 0.000 1.328 21 W CB 1.264 30.390 29.460 -0.556 0.000 1.092 21 W HN -0.010 8.294 8.180 0.206 0.000 0.586 22 Y N -6.003 114.389 120.300 0.153 0.000 2.536 22 Y HA 0.249 nan 4.550 nan 0.000 0.347 22 Y C -1.373 174.513 175.900 -0.023 0.000 1.000 22 Y CA -1.027 57.069 58.100 -0.007 0.000 1.051 22 Y CB 2.863 41.297 38.460 -0.043 0.000 1.259 22 Y HN -0.779 7.639 8.280 0.229 0.000 0.468 23 G N -0.985 107.840 108.800 0.042 0.000 2.489 23 G HA2 0.471 nan 3.960 nan 0.000 0.305 23 G HA3 0.471 nan 3.960 nan 0.000 0.305 23 G C -2.278 172.621 174.900 -0.000 0.000 1.311 23 G CA 0.530 45.666 45.100 0.059 0.000 0.813 23 G HN -0.003 8.258 8.290 -0.047 0.000 0.480 24 F N -0.514 119.676 119.950 0.399 0.000 2.507 24 F HA 0.305 nan 4.527 nan 0.000 0.325 24 F C -1.019 174.957 175.800 0.293 0.000 1.116 24 F CA -1.202 57.025 58.000 0.378 0.000 0.930 24 F CB 3.463 42.607 39.000 0.241 0.000 1.146 24 F HN 0.605 9.247 8.300 0.571 0.000 0.447 25 R N 3.850 124.583 120.500 0.389 0.000 2.589 25 R HA 0.836 nan 4.340 nan 0.000 0.293 25 R C -0.950 175.445 176.300 0.158 0.000 0.963 25 R CA -1.303 54.814 56.100 0.027 0.000 0.905 25 R CB 3.088 33.158 30.300 -0.382 0.000 1.144 25 R HN 0.377 8.982 8.270 0.559 0.000 0.459 26 H N -0.407 118.682 119.070 0.032 0.000 2.928 26 H HA 0.408 nan 4.556 nan 0.000 0.371 26 H C -2.417 172.903 175.328 -0.013 0.000 1.186 26 H CA -2.843 53.220 56.048 0.025 0.000 1.134 26 H CB 3.576 33.342 29.762 0.005 0.000 1.824 26 H HN 0.759 8.712 8.280 -0.378 0.100 0.554 27 Q N 1.240 121.055 119.800 0.025 0.000 2.274 27 Q HA 0.324 nan 4.340 nan 0.000 0.268 27 Q C -2.005 174.031 176.000 0.059 0.000 1.015 27 Q CA -1.383 54.403 55.803 -0.028 0.000 0.775 27 Q CB 1.734 30.445 28.738 -0.044 0.000 1.256 27 Q HN 0.232 8.567 8.270 0.107 0.000 0.442 28 N N 3.240 121.994 118.700 0.090 0.000 3.550 28 N HA 0.351 nan 4.740 nan 0.000 0.345 28 N C 1.362 176.896 175.510 0.039 0.000 1.647 28 N CA -0.655 52.437 53.050 0.069 0.000 0.737 28 N CB 1.698 40.250 38.487 0.108 0.000 2.178 28 N HN 0.713 9.017 8.380 0.066 0.115 0.638 29 S N 1.066 116.785 115.700 0.031 0.000 2.369 29 S HA -0.252 nan 4.470 nan 0.000 0.225 29 S C 1.058 175.675 174.600 0.028 0.000 1.043 29 S CA 3.116 61.331 58.200 0.025 0.000 1.074 29 S CB -0.382 62.834 63.200 0.026 0.000 0.962 29 S HN 0.307 8.632 8.310 0.025 0.000 0.433 30 E N -0.407 119.817 120.200 0.040 0.000 2.511 30 E HA -0.036 nan 4.350 nan 0.000 0.196 30 E C -0.456 176.162 176.600 0.030 0.000 1.066 30 E CA 0.214 56.636 56.400 0.036 0.000 0.871 30 E CB 0.535 30.261 29.700 0.043 0.000 0.863 30 E HN -0.336 8.203 8.360 0.051 -0.148 0.520 31 G N -1.405 107.412 108.800 0.027 0.000 2.270 31 G HA2 -0.167 nan 3.960 nan 0.000 0.268 31 G HA3 -0.167 nan 3.960 nan 0.000 0.268 31 G C -2.448 172.417 174.900 -0.058 0.000 1.312 31 G CA -0.705 44.389 45.100 -0.011 0.000 1.050 31 G HN -0.682 7.581 8.290 0.041 0.052 0.474 32 T N 2.225 116.698 114.554 -0.135 0.000 2.925 32 T HA 0.768 nan 4.350 nan 0.000 0.285 32 T C -0.480 173.975 174.700 -0.407 0.000 1.021 32 T CA -0.838 61.091 62.100 -0.286 0.000 1.042 32 T CB 2.155 70.906 68.868 -0.195 0.000 1.037 32 T HN 0.147 8.325 8.240 -0.104 0.000 0.481 33 G N 0.396 108.756 108.800 -0.734 0.000 2.632 33 G HA2 0.210 nan 3.960 nan 0.000 0.292 33 G HA3 0.210 nan 3.960 nan 0.000 0.292 33 G C -3.652 171.071 174.900 -0.295 0.000 1.465 33 G CA 0.590 45.414 45.100 -0.459 0.000 0.824 33 G HN 0.524 8.260 8.290 -0.923 0.000 0.509 34 Q N -0.234 119.525 119.800 -0.067 0.000 2.433 34 Q HA 0.843 nan 4.340 nan 0.000 0.279 34 Q C -2.188 173.892 176.000 0.134 0.000 1.105 34 Q CA -2.161 53.643 55.803 0.001 0.000 0.815 34 Q CB 3.613 32.285 28.738 -0.111 0.000 1.403 34 Q HN 0.303 8.555 8.270 -0.030 0.000 0.435 35 A N 1.522 124.480 122.820 0.231 0.000 2.512 35 A HA 0.300 nan 4.320 nan 0.000 0.294 35 A C -2.315 175.459 177.584 0.316 0.000 1.054 35 A CA 0.125 52.308 52.037 0.244 0.000 0.756 35 A CB 3.561 22.705 19.000 0.240 0.000 1.293 35 A HN 0.676 8.999 8.150 0.289 0.000 0.395 36 A N 2.449 125.415 122.820 0.243 0.000 2.386 36 A HA 0.246 nan 4.320 nan 0.000 0.248 36 A C -1.313 176.425 177.584 0.257 0.000 1.082 36 A CA -0.356 51.824 52.037 0.238 0.000 0.789 36 A CB 0.471 19.578 19.000 0.178 0.000 1.025 36 A HN 0.050 8.562 8.150 0.190 -0.248 0.490 37 D N -0.018 120.520 120.400 0.230 0.000 2.329 37 D HA 0.221 nan 4.640 nan 0.000 0.232 37 D C 0.358 176.752 176.300 0.156 0.000 1.088 37 D CA -0.639 53.500 54.000 0.232 0.000 0.835 37 D CB 1.428 42.331 40.800 0.171 0.000 1.078 37 D HN 0.393 8.789 8.370 0.203 0.095 0.495 38 L N 5.053 126.348 121.223 0.121 0.000 2.375 38 L HA -0.082 nan 4.340 nan 0.000 0.215 38 L C 1.502 178.392 176.870 0.033 0.000 1.108 38 L CA 2.388 57.267 54.840 0.064 0.000 0.830 38 L CB 0.173 42.261 42.059 0.048 0.000 0.959 38 L HN 0.546 8.857 8.230 0.135 0.000 0.457 39 K N -0.203 120.222 120.400 0.042 0.000 2.031 39 K HA -0.317 nan 4.320 nan 0.000 0.205 39 K C 2.117 178.709 176.600 -0.013 0.000 1.049 39 K CA 3.621 59.914 56.287 0.010 0.000 0.939 39 K CB -0.007 32.502 32.500 0.016 0.000 0.717 39 K HN -0.228 8.126 8.250 0.072 -0.060 0.438 40 S N -1.581 114.116 115.700 -0.006 0.000 2.387 40 S HA -0.205 nan 4.470 nan 0.000 0.226 40 S C 2.051 176.691 174.600 0.066 0.000 1.026 40 S CA 3.313 61.474 58.200 -0.065 0.000 0.972 40 S CB -0.023 63.044 63.200 -0.223 0.000 0.814 40 S HN 0.053 8.726 8.310 0.026 -0.347 0.477 41 T N 5.510 120.152 114.554 0.146 0.000 2.684 41 T HA -0.362 nan 4.350 nan 0.000 0.267 41 T C 2.008 176.546 174.700 -0.270 0.000 1.036 41 T CA 4.759 66.840 62.100 -0.032 0.000 1.148 41 T CB -0.749 68.064 68.868 -0.092 0.000 0.863 41 T HN -0.567 7.770 8.240 0.163 0.000 0.436 42 Q N 1.306 121.007 119.800 -0.164 0.000 2.119 42 Q HA -0.290 nan 4.340 nan 0.000 0.201 42 Q C 1.655 177.563 176.000 -0.153 0.000 0.972 42 Q CA 2.647 58.347 55.803 -0.172 0.000 0.847 42 Q CB -0.754 27.927 28.738 -0.096 0.000 0.903 42 Q HN -0.128 8.088 8.270 -0.089 0.000 0.433 43 A N -0.865 121.893 122.820 -0.103 0.000 1.902 43 A HA -0.312 nan 4.320 nan 0.000 0.217 43 A C 1.912 179.448 177.584 -0.080 0.000 1.181 43 A CA 2.971 54.960 52.037 -0.080 0.000 0.623 43 A CB -0.997 17.959 19.000 -0.073 0.000 0.818 43 A HN -0.093 7.932 8.150 -0.083 0.075 0.443 44 A N -1.308 121.466 122.820 -0.076 0.000 1.873 44 A HA -0.289 nan 4.320 nan 0.000 0.215 44 A C 1.967 179.442 177.584 -0.181 0.000 1.186 44 A CA 2.951 54.973 52.037 -0.025 0.000 0.616 44 A CB -0.654 18.464 19.000 0.196 0.000 0.823 44 A HN -0.133 7.987 8.150 -0.050 0.000 0.442 45 I N -1.337 118.952 120.570 -0.468 0.000 2.163 45 I HA -0.663 nan 4.170 nan 0.000 0.243 45 I C 1.774 177.800 176.117 -0.152 0.000 1.085 45 I CA 4.468 65.522 61.300 -0.411 0.000 1.347 45 I CB -0.369 37.319 38.000 -0.520 0.000 1.044 45 I HN 0.209 8.085 8.210 -0.557 0.000 0.408 46 D N -0.492 119.836 120.400 -0.121 0.000 2.123 46 D HA -0.333 nan 4.640 nan 0.000 0.196 46 D C 2.836 179.124 176.300 -0.019 0.000 0.992 46 D CA 3.841 57.807 54.000 -0.057 0.000 0.833 46 D CB -0.686 40.084 40.800 -0.050 0.000 0.954 46 D HN 0.189 8.468 8.370 -0.153 0.000 0.455 47 Q N -0.293 119.502 119.800 -0.009 0.000 2.084 47 Q HA -0.287 nan 4.340 nan 0.000 0.202 47 Q C 2.805 178.837 176.000 0.054 0.000 0.978 47 Q CA 3.110 58.932 55.803 0.031 0.000 0.844 47 Q CB 0.146 28.908 28.738 0.040 0.000 0.898 47 Q HN -0.708 7.544 8.270 -0.030 0.000 0.426 48 I N 0.161 120.766 120.570 0.058 0.000 2.286 48 I HA -0.577 nan 4.170 nan 0.000 0.248 48 I C 1.800 177.957 176.117 0.066 0.000 1.115 48 I CA 3.942 65.296 61.300 0.088 0.000 1.392 48 I CB -0.345 37.743 38.000 0.148 0.000 1.065 48 I HN -0.100 8.133 8.210 0.039 0.000 0.418 49 N N -0.074 118.649 118.700 0.039 0.000 2.270 49 N HA -0.244 nan 4.740 nan 0.000 0.181 49 N C 2.391 177.918 175.510 0.029 0.000 1.016 49 N CA 3.671 56.739 53.050 0.030 0.000 0.870 49 N CB -0.270 38.224 38.487 0.011 0.000 0.979 49 N HN 0.262 8.582 8.380 0.020 0.072 0.431 50 G N 0.345 109.163 108.800 0.030 0.000 2.404 50 G HA2 -0.312 nan 3.960 nan 0.000 0.215 50 G HA3 -0.312 nan 3.960 nan 0.000 0.215 50 G C 0.513 175.436 174.900 0.038 0.000 1.174 50 G CA 1.831 46.949 45.100 0.030 0.000 0.780 50 G HN 0.289 8.494 8.290 0.028 0.103 0.537 51 K N 2.324 122.756 120.400 0.054 0.000 2.026 51 K HA -0.287 nan 4.320 nan 0.000 0.208 51 K C 1.832 178.461 176.600 0.049 0.000 1.048 51 K CA 2.893 59.217 56.287 0.062 0.000 0.929 51 K CB 0.054 32.611 32.500 0.096 0.000 0.713 51 K HN -0.408 7.879 8.250 0.061 0.000 0.439 52 L N -0.597 120.654 121.223 0.047 0.000 2.012 52 L HA -0.370 nan 4.340 nan 0.000 0.210 52 L C 1.936 178.823 176.870 0.028 0.000 1.073 52 L CA 2.753 57.616 54.840 0.038 0.000 0.748 52 L CB -0.590 41.493 42.059 0.040 0.000 0.891 52 L HN 0.016 8.208 8.230 0.052 0.069 0.431 53 N N -1.479 117.236 118.700 0.025 0.000 2.188 53 N HA -0.349 nan 4.740 nan 0.000 0.184 53 N C 2.574 178.095 175.510 0.018 0.000 1.018 53 N CA 2.964 56.025 53.050 0.018 0.000 0.858 53 N CB -0.523 37.974 38.487 0.016 0.000 0.989 53 N HN 0.072 8.468 8.380 0.027 0.000 0.426 54 R N 0.362 120.875 120.500 0.022 0.000 2.096 54 R HA -0.184 nan 4.340 nan 0.000 0.235 54 R C 3.060 179.373 176.300 0.022 0.000 1.127 54 R CA 2.724 58.837 56.100 0.021 0.000 0.968 54 R CB -0.225 30.089 30.300 0.024 0.000 0.861 54 R HN -0.453 7.815 8.270 0.026 0.017 0.440 55 V N 0.733 120.662 119.914 0.024 0.000 2.548 55 V HA -0.251 nan 4.120 nan 0.000 0.249 55 V C 1.509 177.610 176.094 0.012 0.000 1.055 55 V CA 3.413 65.727 62.300 0.023 0.000 1.065 55 V CB -0.215 31.623 31.823 0.025 0.000 0.681 55 V HN -0.489 7.717 8.190 0.026 0.000 0.462 56 I N -3.152 117.424 120.570 0.009 0.000 3.684 56 I HA -0.075 nan 4.170 nan 0.000 0.304 56 I C -0.253 175.862 176.117 -0.004 0.000 1.278 56 I CA 0.370 61.670 61.300 -0.001 0.000 1.272 56 I CB 0.166 38.167 38.000 0.002 0.000 1.029 56 I HN -0.609 7.517 8.210 0.013 0.091 0.458 57 E N 1.193 121.394 120.200 0.002 0.000 2.585 57 E HA -0.224 nan 4.350 nan 0.000 0.252 57 E C -0.558 176.038 176.600 -0.007 0.000 0.981 57 E CA 0.508 56.909 56.400 0.002 0.000 0.943 57 E CB 0.270 29.976 29.700 0.010 0.000 0.923 57 E HN -0.739 7.451 8.360 0.008 0.175 0.486 58 K N 6.155 126.548 120.400 -0.011 0.000 4.483 58 K HA -0.236 nan 4.320 nan 0.000 0.487 58 K C -0.172 176.403 176.600 -0.042 0.000 1.159 58 K CA 0.699 56.974 56.287 -0.021 0.000 1.030 58 K CB -0.375 32.117 32.500 -0.012 0.000 1.904 58 K HN 0.192 8.437 8.250 -0.007 0.000 0.278 59 T N 1.284 115.804 114.554 -0.055 0.000 2.799 59 T HA 0.088 nan 4.350 nan 0.000 0.296 59 T C 0.066 174.712 174.700 -0.091 0.000 0.947 59 T CA -0.726 61.320 62.100 -0.089 0.000 1.141 59 T CB 0.256 69.070 68.868 -0.091 0.000 0.891 59 T HN 0.210 8.423 8.240 -0.045 0.000 0.533 60 N N 4.714 123.348 118.700 -0.110 0.000 2.467 60 N HA -0.067 nan 4.740 nan 0.000 0.262 60 N C -1.042 174.374 175.510 -0.155 0.000 1.234 60 N CA -1.039 51.949 53.050 -0.102 0.000 0.952 60 N CB 1.597 40.032 38.487 -0.087 0.000 1.158 60 N HN 0.301 8.598 8.380 -0.139 0.000 0.463 61 E N -1.589 118.502 120.200 -0.181 0.000 2.202 61 E HA 0.179 nan 4.350 nan 0.000 0.272 61 E C -1.111 175.199 176.600 -0.485 0.000 0.951 61 E CA -0.610 55.582 56.400 -0.347 0.000 0.813 61 E CB 1.358 30.838 29.700 -0.367 0.000 1.151 61 E HN 0.162 8.443 8.360 -0.130 0.000 0.398 62 K N 2.005 122.029 120.400 -0.627 0.000 2.422 62 K HA 0.347 nan 4.320 nan 0.000 0.251 62 K C -1.229 174.968 176.600 -0.671 0.000 0.933 62 K CA -0.556 55.430 56.287 -0.502 0.000 0.798 62 K CB 1.374 33.731 32.500 -0.239 0.000 1.238 62 K HN 0.287 8.165 8.250 -0.620 0.000 0.428 63 F N 0.430 120.393 119.950 0.021 0.000 2.283 63 F HA 0.180 nan 4.527 nan 0.000 0.190 63 F C 0.097 175.947 175.800 0.083 0.000 1.255 63 F CA 0.266 58.293 58.000 0.045 0.000 1.215 63 F CB -0.157 38.872 39.000 0.048 0.000 1.703 63 F HN 0.338 8.625 8.300 -0.022 0.000 0.386 64 H N 1.324 120.526 119.070 0.219 0.000 2.929 64 H HA 0.034 nan 4.556 nan 0.000 0.317 64 H C -1.241 174.131 175.328 0.072 0.000 1.031 64 H CA 0.242 56.354 56.048 0.108 0.000 1.466 64 H CB -0.094 29.718 29.762 0.084 0.000 1.482 64 H HN -0.039 8.518 8.280 0.462 0.000 0.561 65 Q N 5.489 125.126 119.800 -0.273 0.000 3.106 65 Q HA 0.095 nan 4.340 nan 0.000 0.219 65 Q C -1.681 174.166 176.000 -0.254 0.000 1.139 65 Q CA -0.557 55.135 55.803 -0.186 0.000 0.458 65 Q CB 1.690 30.370 28.738 -0.095 0.000 5.120 65 Q HN 0.244 8.284 8.270 -0.383 0.000 0.295 66 I N -2.516 117.973 120.570 -0.136 0.000 2.910 66 I HA 0.230 nan 4.170 nan 0.000 0.310 66 I C -0.979 175.088 176.117 -0.084 0.000 1.043 66 I CA -2.202 59.045 61.300 -0.088 0.000 1.053 66 I CB 1.894 39.897 38.000 0.005 0.000 1.242 66 I HN -0.088 8.065 8.210 -0.096 0.000 0.452 67 E N 2.208 122.371 120.200 -0.062 0.000 2.383 67 E HA 0.007 nan 4.350 nan 0.000 0.264 67 E C -0.208 176.234 176.600 -0.262 0.000 1.050 67 E CA 0.370 56.660 56.400 -0.185 0.000 0.896 67 E CB 0.643 30.201 29.700 -0.236 0.000 0.982 67 E HN 0.361 8.720 8.360 -0.002 0.000 0.424 68 K N 0.379 120.556 120.400 -0.372 0.000 2.483 68 K HA 0.244 nan 4.320 nan 0.000 0.206 68 K C -0.877 175.504 176.600 -0.364 0.000 1.086 68 K CA -0.124 56.012 56.287 -0.252 0.000 1.052 68 K CB 0.712 33.152 32.500 -0.101 0.000 0.904 68 K HN 0.238 8.279 8.250 -0.349 0.000 0.557 69 E N -0.312 119.466 120.200 -0.703 0.000 2.321 69 E HA 0.150 nan 4.350 nan 0.000 0.278 69 E C -1.756 174.397 176.600 -0.745 0.000 0.902 69 E CA -0.015 56.107 56.400 -0.463 0.000 0.758 69 E CB 2.578 32.151 29.700 -0.212 0.000 1.213 69 E HN -0.354 7.462 8.360 -0.907 0.000 0.426 70 F N 1.069 121.027 119.950 0.012 0.000 2.565 70 F HA 0.342 nan 4.527 nan 0.000 0.313 70 F C 0.315 176.122 175.800 0.012 0.000 1.091 70 F CA -0.466 57.542 58.000 0.013 0.000 0.915 70 F CB 1.488 40.496 39.000 0.014 0.000 1.208 70 F HN -0.256 8.095 8.300 0.085 0.000 0.453 71 S N -0.539 115.258 115.700 0.162 0.000 2.505 71 S HA 0.073 nan 4.470 nan 0.000 0.216 71 S C -0.552 174.103 174.600 0.091 0.000 1.018 71 S CA 0.182 58.441 58.200 0.099 0.000 0.911 71 S CB 0.411 63.645 63.200 0.058 0.000 0.818 71 S HN 0.261 8.664 8.310 0.155 0.000 0.497 72 E N 1.379 121.642 120.200 0.106 0.000 2.264 72 E HA 0.109 nan 4.350 nan 0.000 0.260 72 E C -1.561 175.070 176.600 0.052 0.000 0.961 72 E CA -1.266 55.174 56.400 0.066 0.000 0.834 72 E CB 1.849 31.583 29.700 0.057 0.000 1.230 72 E HN -0.639 7.811 8.360 0.151 0.000 0.412 73 V N 0.745 120.672 119.914 0.021 0.000 2.383 73 V HA 0.057 nan 4.120 nan 0.000 0.275 73 V C -0.762 175.318 176.094 -0.023 0.000 1.036 73 V CA 0.182 62.478 62.300 -0.007 0.000 0.889 73 V CB 0.442 32.261 31.823 -0.006 0.000 0.985 73 V HN 0.316 8.518 8.190 0.020 0.000 0.459 74 E N 4.923 125.087 120.200 -0.060 0.000 2.453 74 E HA 0.071 nan 4.350 nan 0.000 0.211 74 E C -0.058 176.504 176.600 -0.065 0.000 0.897 74 E CA -0.462 55.904 56.400 -0.056 0.000 1.063 74 E CB 1.160 30.820 29.700 -0.067 0.000 1.080 74 E HN 0.602 8.904 8.360 -0.097 0.000 0.512 75 G N -0.474 108.276 108.800 -0.084 0.000 2.513 75 G HA2 -0.409 nan 3.960 nan 0.000 0.227 75 G HA3 -0.409 nan 3.960 nan 0.000 0.227 75 G C -0.289 174.560 174.900 -0.085 0.000 1.176 75 G CA -0.416 44.641 45.100 -0.072 0.000 0.967 75 G HN -0.466 7.763 8.290 -0.103 0.000 0.587 76 R N 2.625 123.086 120.500 -0.065 0.000 2.112 76 R HA -0.349 nan 4.340 nan 0.000 0.242 76 R C 1.641 177.900 176.300 -0.068 0.000 1.137 76 R CA 2.967 59.029 56.100 -0.063 0.000 0.944 76 R CB -0.106 30.167 30.300 -0.046 0.000 0.857 76 R HN 0.365 8.603 8.270 -0.053 0.000 0.435 77 I N -2.443 118.089 120.570 -0.064 0.000 2.315 77 I HA -0.301 nan 4.170 nan 0.000 0.248 77 I C 1.063 177.118 176.117 -0.104 0.000 1.117 77 I CA 2.175 63.441 61.300 -0.057 0.000 1.404 77 I CB -0.027 37.954 38.000 -0.031 0.000 1.071 77 I HN -0.137 8.039 8.210 -0.057 0.000 0.419 78 Q N -0.026 119.659 119.800 -0.191 0.000 2.167 78 Q HA -0.385 nan 4.340 nan 0.000 0.202 78 Q C 2.171 177.980 176.000 -0.319 0.000 0.970 78 Q CA 3.412 58.969 55.803 -0.411 0.000 0.855 78 Q CB -0.455 27.943 28.738 -0.568 0.000 0.911 78 Q HN -0.389 7.783 8.270 -0.163 0.000 0.438 79 D N 0.690 120.982 120.400 -0.180 0.000 2.144 79 D HA -0.290 nan 4.640 nan 0.000 0.199 79 D C 2.370 178.651 176.300 -0.032 0.000 0.984 79 D CA 3.518 57.455 54.000 -0.104 0.000 0.834 79 D CB -0.375 40.370 40.800 -0.091 0.000 0.955 79 D HN 0.041 8.314 8.370 -0.161 0.000 0.465 80 L N -0.316 120.891 121.223 -0.026 0.000 2.072 80 L HA -0.241 nan 4.340 nan 0.000 0.205 80 L C 1.243 178.165 176.870 0.086 0.000 1.079 80 L CA 3.080 57.950 54.840 0.050 0.000 0.752 80 L CB -0.053 42.021 42.059 0.025 0.000 0.906 80 L HN -0.578 7.530 8.230 -0.059 0.086 0.436 81 E N -0.932 119.292 120.200 0.040 0.000 2.085 81 E HA -0.481 nan 4.350 nan 0.000 0.194 81 E C 2.646 179.337 176.600 0.152 0.000 0.994 81 E CA 3.653 60.119 56.400 0.110 0.000 0.801 81 E CB -0.402 29.398 29.700 0.166 0.000 0.743 81 E HN -0.156 8.192 8.360 -0.021 0.000 0.453 82 K N -0.923 119.540 120.400 0.106 0.000 2.057 82 K HA -0.273 nan 4.320 nan 0.000 0.206 82 K C 2.244 178.933 176.600 0.149 0.000 1.050 82 K CA 3.149 59.526 56.287 0.150 0.000 0.935 82 K CB 0.052 32.609 32.500 0.096 0.000 0.715 82 K HN -0.183 8.062 8.250 -0.009 0.000 0.439 83 Y N 0.930 121.242 120.300 0.019 0.000 2.224 83 Y HA -0.420 nan 4.550 nan 0.000 0.289 83 Y C 1.976 177.892 175.900 0.026 0.000 1.146 83 Y CA 3.567 61.677 58.100 0.016 0.000 1.182 83 Y CB 0.058 38.517 38.460 -0.000 0.000 0.983 83 Y HN -0.163 8.255 8.280 0.229 0.000 0.524 84 V N -0.804 119.148 119.914 0.063 0.000 2.287 84 V HA -0.565 nan 4.120 nan 0.000 0.248 84 V C 1.989 178.063 176.094 -0.032 0.000 1.053 84 V CA 4.728 67.023 62.300 -0.009 0.000 1.027 84 V CB -0.957 30.900 31.823 0.056 0.000 0.646 84 V HN 0.310 8.595 8.190 0.158 0.000 0.447 85 E N -1.026 119.185 120.200 0.018 0.000 2.072 85 E HA -0.348 nan 4.350 nan 0.000 0.190 85 E C 1.606 178.204 176.600 -0.003 0.000 0.982 85 E CA 2.874 59.289 56.400 0.025 0.000 0.803 85 E CB -0.352 29.382 29.700 0.057 0.000 0.755 85 E HN -0.611 7.784 8.360 0.058 0.000 0.453 86 D N -1.922 118.462 120.400 -0.027 0.000 2.144 86 D HA -0.221 nan 4.640 nan 0.000 0.200 86 D C 2.041 178.275 176.300 -0.110 0.000 0.978 86 D CA 3.393 57.368 54.000 -0.043 0.000 0.833 86 D CB 0.288 41.074 40.800 -0.022 0.000 0.961 86 D HN 0.023 8.389 8.370 -0.006 0.000 0.470 87 T N -1.916 112.494 114.554 -0.241 0.000 2.985 87 T HA -0.182 nan 4.350 nan 0.000 0.266 87 T C 1.861 176.491 174.700 -0.116 0.000 1.076 87 T CA 3.400 65.353 62.100 -0.245 0.000 1.135 87 T CB -0.413 68.206 68.868 -0.415 0.000 0.890 87 T HN 0.011 8.060 8.240 -0.319 0.000 0.480 88 K N 2.631 123.001 120.400 -0.051 0.000 2.026 88 K HA -0.314 nan 4.320 nan 0.000 0.208 88 K C 1.822 178.504 176.600 0.136 0.000 1.048 88 K CA 3.400 59.720 56.287 0.054 0.000 0.929 88 K CB -0.163 32.401 32.500 0.107 0.000 0.713 88 K HN -0.301 7.831 8.250 -0.067 0.078 0.439 89 I N -0.530 120.103 120.570 0.104 0.000 2.226 89 I HA -0.579 nan 4.170 nan 0.000 0.245 89 I C 2.110 178.293 176.117 0.109 0.000 1.100 89 I CA 4.105 65.482 61.300 0.129 0.000 1.374 89 I CB -0.283 37.761 38.000 0.072 0.000 1.057 89 I HN 0.302 8.548 8.210 0.059 0.000 0.413 90 D N 0.323 120.748 120.400 0.043 0.000 2.144 90 D HA -0.244 nan 4.640 nan 0.000 0.199 90 D C 2.690 179.015 176.300 0.042 0.000 0.984 90 D CA 3.572 57.594 54.000 0.037 0.000 0.834 90 D CB -0.529 40.267 40.800 -0.007 0.000 0.955 90 D HN -0.374 8.001 8.370 0.010 0.000 0.465 91 L N -0.180 121.026 121.223 -0.028 0.000 2.027 91 L HA -0.380 nan 4.340 nan 0.000 0.206 91 L C 2.007 178.798 176.870 -0.131 0.000 1.074 91 L CA 3.250 58.015 54.840 -0.125 0.000 0.745 91 L CB -0.225 41.682 42.059 -0.253 0.000 0.898 91 L HN -0.584 7.623 8.230 -0.038 0.000 0.433 92 W N -1.774 119.547 121.300 0.035 0.000 2.374 92 W HA -0.442 nan 4.660 nan 0.000 0.288 92 W C 2.185 178.727 176.519 0.038 0.000 1.218 92 W CA 3.811 61.175 57.345 0.033 0.000 1.245 92 W CB -0.186 29.279 29.460 0.007 0.000 1.126 92 W HN 0.223 8.462 8.180 0.097 0.000 0.545 93 S N -0.128 115.717 115.700 0.243 0.000 2.387 93 S HA -0.333 nan 4.470 nan 0.000 0.226 93 S C 1.451 176.121 174.600 0.117 0.000 1.026 93 S CA 4.139 62.433 58.200 0.157 0.000 0.972 93 S CB -0.491 62.778 63.200 0.115 0.000 0.814 93 S HN 0.138 8.483 8.310 0.216 0.095 0.477 94 Y N 3.355 123.665 120.300 0.016 0.000 2.145 94 Y HA -0.486 nan 4.550 nan 0.000 0.286 94 Y C 0.985 176.879 175.900 -0.009 0.000 1.145 94 Y CA 3.890 61.982 58.100 -0.013 0.000 1.148 94 Y CB 0.114 38.543 38.460 -0.052 0.000 0.981 94 Y HN 0.134 8.545 8.280 0.219 0.000 0.507 95 N N -0.697 118.043 118.700 0.066 0.000 2.104 95 N HA -0.479 nan 4.740 nan 0.000 0.190 95 N C 2.337 177.848 175.510 0.001 0.000 1.024 95 N CA 3.064 56.116 53.050 0.003 0.000 0.853 95 N CB -0.759 37.741 38.487 0.020 0.000 1.008 95 N HN -0.114 8.363 8.380 0.161 0.000 0.424 96 A N -0.275 122.592 122.820 0.078 0.000 1.898 96 A HA -0.230 nan 4.320 nan 0.000 0.216 96 A C 2.103 179.669 177.584 -0.030 0.000 1.181 96 A CA 3.193 55.262 52.037 0.054 0.000 0.620 96 A CB -0.722 18.327 19.000 0.081 0.000 0.819 96 A HN 0.207 8.370 8.150 0.143 0.073 0.442 97 E N -0.845 119.305 120.200 -0.083 0.000 2.077 97 E HA -0.256 nan 4.350 nan 0.000 0.193 97 E C 2.197 178.691 176.600 -0.177 0.000 0.989 97 E CA 2.346 58.673 56.400 -0.121 0.000 0.800 97 E CB -0.109 29.510 29.700 -0.135 0.000 0.746 97 E HN -0.404 7.915 8.360 -0.069 0.000 0.452 98 L N -0.415 120.624 121.223 -0.306 0.000 2.109 98 L HA -0.178 nan 4.340 nan 0.000 0.207 98 L C 1.505 178.297 176.870 -0.129 0.000 1.086 98 L CA 2.898 57.574 54.840 -0.274 0.000 0.760 98 L CB -0.181 41.632 42.059 -0.409 0.000 0.910 98 L HN -0.099 7.871 8.230 -0.433 0.000 0.437 99 L N -0.580 120.589 121.223 -0.089 0.000 1.994 99 L HA -0.336 nan 4.340 nan 0.000 0.208 99 L C 1.532 178.392 176.870 -0.017 0.000 1.071 99 L CA 3.707 58.529 54.840 -0.030 0.000 0.745 99 L CB -0.421 41.642 42.059 0.007 0.000 0.892 99 L HN -0.160 8.006 8.230 -0.106 0.000 0.431 100 V N -4.944 114.958 119.914 -0.019 0.000 2.515 100 V HA -0.327 nan 4.120 nan 0.000 0.250 100 V C 1.484 177.573 176.094 -0.009 0.000 1.058 100 V CA 3.111 65.407 62.300 -0.006 0.000 1.064 100 V CB -1.601 30.218 31.823 -0.007 0.000 0.675 100 V HN -0.218 7.954 8.190 -0.029 0.000 0.461 101 A N 1.002 123.806 122.820 -0.028 0.000 1.877 101 A HA -0.309 nan 4.320 nan 0.000 0.216 101 A C 1.804 179.387 177.584 -0.002 0.000 1.186 101 A CA 3.208 55.233 52.037 -0.021 0.000 0.620 101 A CB -0.686 18.289 19.000 -0.042 0.000 0.822 101 A HN -0.554 7.567 8.150 -0.049 0.000 0.443 102 L N -1.899 119.321 121.223 -0.005 0.000 1.994 102 L HA -0.507 nan 4.340 nan 0.000 0.208 102 L C 2.445 179.346 176.870 0.052 0.000 1.071 102 L CA 3.292 58.142 54.840 0.016 0.000 0.745 102 L CB -0.566 41.491 42.059 -0.003 0.000 0.892 102 L HN 0.023 8.238 8.230 -0.025 0.000 0.431 103 E N -1.256 118.973 120.200 0.047 0.000 2.070 103 E HA -0.459 nan 4.350 nan 0.000 0.197 103 E C 2.875 179.538 176.600 0.105 0.000 1.004 103 E CA 3.168 59.620 56.400 0.087 0.000 0.805 103 E CB -0.676 29.060 29.700 0.059 0.000 0.744 103 E HN 0.022 8.396 8.360 0.023 0.000 0.451 104 N N -0.670 118.065 118.700 0.058 0.000 2.166 104 N HA -0.274 nan 4.740 nan 0.000 0.186 104 N C 2.427 177.963 175.510 0.043 0.000 1.019 104 N CA 2.757 55.831 53.050 0.039 0.000 0.856 104 N CB -0.473 38.023 38.487 0.015 0.000 0.993 104 N HN 0.065 8.468 8.380 0.039 0.000 0.426 105 Q N 0.543 120.377 119.800 0.055 0.000 2.050 105 Q HA -0.313 nan 4.340 nan 0.000 0.202 105 Q C 2.006 178.061 176.000 0.092 0.000 0.980 105 Q CA 3.189 59.027 55.803 0.058 0.000 0.840 105 Q CB -0.165 28.607 28.738 0.057 0.000 0.898 105 Q HN -0.202 8.098 8.270 0.051 0.000 0.424 106 H N -0.999 118.090 119.070 0.032 0.000 2.389 106 H HA -0.232 nan 4.556 nan 0.000 0.299 106 H C 2.080 177.443 175.328 0.058 0.000 1.081 106 H CA 4.057 60.135 56.048 0.049 0.000 1.345 106 H CB 0.664 30.452 29.762 0.043 0.000 1.393 106 H HN 0.157 8.559 8.280 0.202 0.000 0.520 107 T N 2.568 117.097 114.554 -0.041 0.000 2.746 107 T HA -0.305 nan 4.350 nan 0.000 0.267 107 T C 2.280 176.944 174.700 -0.060 0.000 1.039 107 T CA 5.492 67.549 62.100 -0.072 0.000 1.142 107 T CB -0.567 68.311 68.868 0.018 0.000 0.866 107 T HN 0.216 8.421 8.240 0.078 0.082 0.444 108 I N 1.369 121.922 120.570 -0.028 0.000 2.252 108 I HA -0.575 nan 4.170 nan 0.000 0.245 108 I C 1.188 177.308 176.117 0.004 0.000 1.102 108 I CA 4.473 65.763 61.300 -0.017 0.000 1.385 108 I CB -0.237 37.756 38.000 -0.012 0.000 1.064 108 I HN 0.058 8.263 8.210 -0.009 0.000 0.414 109 D N 0.161 120.571 120.400 0.016 0.000 2.183 109 D HA -0.182 nan 4.640 nan 0.000 0.203 109 D C 2.523 178.859 176.300 0.060 0.000 0.969 109 D CA 3.396 57.464 54.000 0.113 0.000 0.842 109 D CB -0.165 40.737 40.800 0.170 0.000 0.957 109 D HN -0.406 7.970 8.370 0.011 0.000 0.484 110 L N -0.566 120.585 121.223 -0.121 0.000 2.012 110 L HA -0.364 nan 4.340 nan 0.000 0.210 110 L C 1.501 178.330 176.870 -0.068 0.000 1.073 110 L CA 3.545 58.286 54.840 -0.165 0.000 0.748 110 L CB 0.020 41.881 42.059 -0.329 0.000 0.891 110 L HN 0.372 8.469 8.230 -0.221 0.000 0.431 111 T N -3.204 111.359 114.554 0.015 0.000 2.867 111 T HA -0.358 nan 4.350 nan 0.000 0.268 111 T C 1.870 176.630 174.700 0.100 0.000 1.057 111 T CA 4.068 66.254 62.100 0.145 0.000 1.136 111 T CB -1.020 67.942 68.868 0.156 0.000 0.874 111 T HN -0.099 8.135 8.240 -0.010 0.000 0.466 112 D N 2.034 122.456 120.400 0.036 0.000 2.117 112 D HA -0.276 nan 4.640 nan 0.000 0.197 112 D C 1.652 177.889 176.300 -0.104 0.000 0.987 112 D CA 3.006 57.023 54.000 0.028 0.000 0.829 112 D CB -0.224 40.661 40.800 0.142 0.000 0.961 112 D HN -0.287 8.107 8.370 0.039 0.000 0.460 113 S N -0.269 115.239 115.700 -0.320 0.000 2.351 113 S HA -0.357 nan 4.470 nan 0.000 0.220 113 S C 2.216 176.555 174.600 -0.435 0.000 1.035 113 S CA 3.780 61.516 58.200 -0.774 0.000 1.031 113 S CB -0.033 62.681 63.200 -0.810 0.000 0.928 113 S HN 0.024 8.120 8.310 -0.179 0.107 0.433 114 E N 0.588 120.600 120.200 -0.313 0.000 2.118 114 E HA -0.375 nan 4.350 nan 0.000 0.195 114 E C 2.390 178.664 176.600 -0.542 0.000 0.992 114 E CA 2.528 58.689 56.400 -0.399 0.000 0.804 114 E CB -0.536 28.899 29.700 -0.442 0.000 0.741 114 E HN -0.418 7.806 8.360 -0.228 0.000 0.458 115 M N 0.074 119.422 119.600 -0.420 0.000 2.067 115 M HA -0.360 nan 4.480 nan 0.000 0.260 115 M C 1.679 177.915 176.300 -0.107 0.000 1.069 115 M CA 2.933 58.069 55.300 -0.272 0.000 1.117 115 M CB -0.103 32.471 32.600 -0.044 0.000 1.334 115 M HN -0.255 7.888 8.290 -0.236 0.005 0.407 116 N N -1.150 117.510 118.700 -0.066 0.000 2.166 116 N HA -0.357 nan 4.740 nan 0.000 0.186 116 N C 1.942 177.513 175.510 0.101 0.000 1.019 116 N CA 3.649 56.766 53.050 0.111 0.000 0.856 116 N CB 0.081 38.629 38.487 0.101 0.000 0.993 116 N HN -0.187 8.114 8.380 -0.132 0.000 0.426 117 K N -0.099 120.262 120.400 -0.065 0.000 2.057 117 K HA -0.360 nan 4.320 nan 0.000 0.207 117 K C 2.401 178.994 176.600 -0.011 0.000 1.049 117 K CA 3.370 59.626 56.287 -0.050 0.000 0.931 117 K CB -0.153 32.270 32.500 -0.130 0.000 0.714 117 K HN 0.095 8.131 8.250 -0.174 0.110 0.440 118 L N -0.120 121.068 121.223 -0.059 0.000 2.093 118 L HA -0.294 nan 4.340 nan 0.000 0.208 118 L C 1.241 178.156 176.870 0.076 0.000 1.085 118 L CA 2.839 57.657 54.840 -0.038 0.000 0.755 118 L CB -0.472 41.498 42.059 -0.148 0.000 0.904 118 L HN -0.299 7.845 8.230 -0.144 0.000 0.435 119 F N 0.549 120.534 119.950 0.057 0.000 2.075 119 F HA -0.487 nan 4.527 nan 0.000 0.297 119 F C 1.339 177.269 175.800 0.216 0.000 1.113 119 F CA 4.258 62.375 58.000 0.195 0.000 1.218 119 F CB 0.149 39.304 39.000 0.258 0.000 0.984 119 F HN -0.019 8.372 8.300 0.268 0.070 0.472 120 E N -1.597 118.747 120.200 0.241 0.000 2.118 120 E HA -0.458 nan 4.350 nan 0.000 0.195 120 E C 2.466 179.070 176.600 0.007 0.000 0.992 120 E CA 3.404 59.883 56.400 0.132 0.000 0.804 120 E CB -0.729 29.060 29.700 0.149 0.000 0.741 120 E HN 0.090 8.670 8.360 0.367 0.000 0.458 121 K N -0.166 120.234 120.400 -0.001 0.000 2.025 121 K HA -0.266 nan 4.320 nan 0.000 0.207 121 K C 2.510 179.062 176.600 -0.080 0.000 1.049 121 K CA 3.320 59.591 56.287 -0.025 0.000 0.933 121 K CB -0.064 32.434 32.500 -0.004 0.000 0.714 121 K HN -0.033 8.213 8.250 0.029 0.022 0.438 122 T N 2.227 116.716 114.554 -0.108 0.000 2.788 122 T HA -0.254 nan 4.350 nan 0.000 0.268 122 T C 1.830 176.222 174.700 -0.513 0.000 1.044 122 T CA 4.460 66.415 62.100 -0.242 0.000 1.139 122 T CB -0.728 68.073 68.868 -0.112 0.000 0.867 122 T HN -0.265 7.943 8.240 -0.053 0.000 0.454 123 R N 1.533 121.757 120.500 -0.461 0.000 2.097 123 R HA -0.459 nan 4.340 nan 0.000 0.236 123 R C 1.959 178.114 176.300 -0.242 0.000 1.135 123 R CA 3.707 59.580 56.100 -0.378 0.000 0.934 123 R CB -0.081 30.193 30.300 -0.043 0.000 0.846 123 R HN -0.024 8.048 8.270 -0.330 0.000 0.431 124 R N -3.366 117.051 120.500 -0.139 0.000 2.127 124 R HA -0.380 nan 4.340 nan 0.000 0.238 124 R C 1.524 177.757 176.300 -0.112 0.000 1.134 124 R CA 2.938 58.982 56.100 -0.092 0.000 0.975 124 R CB -0.281 29.987 30.300 -0.054 0.000 0.865 124 R HN -0.227 7.974 8.270 -0.115 0.000 0.447 125 Q N -2.134 117.581 119.800 -0.141 0.000 2.096 125 Q HA -0.186 nan 4.340 nan 0.000 0.197 125 Q C 1.585 177.540 176.000 -0.076 0.000 0.964 125 Q CA 2.338 58.090 55.803 -0.085 0.000 0.838 125 Q CB 0.272 28.951 28.738 -0.099 0.000 0.906 125 Q HN -0.759 7.270 8.270 -0.184 0.130 0.444 126 L N -3.388 117.674 121.223 -0.269 0.000 2.362 126 L HA -0.244 nan 4.340 nan 0.000 0.219 126 L C 0.705 177.568 176.870 -0.011 0.000 1.134 126 L CA 1.276 55.964 54.840 -0.253 0.000 0.807 126 L CB -0.173 41.587 42.059 -0.499 0.000 0.927 126 L HN -0.379 7.622 8.230 -0.381 0.000 0.447 127 R N -3.224 117.240 120.500 -0.059 0.000 3.772 127 R HA -0.540 nan 4.340 nan 0.000 0.480 127 R C 1.450 177.779 176.300 0.047 0.000 0.241 127 R CA 2.427 58.502 56.100 -0.041 0.000 1.508 127 R CB -1.534 28.664 30.300 -0.169 0.000 0.956 127 R HN -0.623 7.539 8.270 -0.118 0.037 0.583 128 E N 0.578 120.848 120.200 0.117 0.000 2.494 128 E HA 0.029 nan 4.350 nan 0.000 0.193 128 E C 0.834 177.499 176.600 0.108 0.000 1.074 128 E CA 0.497 56.967 56.400 0.116 0.000 0.867 128 E CB -0.411 29.377 29.700 0.146 0.000 0.924 128 E HN 0.413 8.874 8.360 0.169 0.000 0.502 129 N N -1.475 117.324 118.700 0.166 0.000 2.236 129 N HA 0.111 nan 4.740 nan 0.000 0.196 129 N C -1.673 173.969 175.510 0.219 0.000 1.114 129 N CA -0.196 52.991 53.050 0.228 0.000 0.859 129 N CB 0.959 39.677 38.487 0.385 0.000 0.982 129 N HN -0.070 8.309 8.380 0.160 0.096 0.493 130 A N -2.335 120.583 122.820 0.163 0.000 2.566 130 A HA 0.560 nan 4.320 nan 0.000 0.292 130 A C -2.019 175.730 177.584 0.275 0.000 1.112 130 A CA -0.803 51.352 52.037 0.196 0.000 0.707 130 A CB 2.970 21.980 19.000 0.017 0.000 1.302 130 A HN -0.882 7.285 8.150 0.121 0.055 0.409 131 E N -1.489 118.918 120.200 0.345 0.000 2.317 131 E HA 0.190 nan 4.350 nan 0.000 0.270 131 E C -1.974 174.792 176.600 0.275 0.000 0.885 131 E CA -1.768 54.820 56.400 0.313 0.000 0.760 131 E CB 4.163 34.078 29.700 0.358 0.000 1.227 131 E HN 0.276 8.805 8.360 0.281 0.000 0.434 132 E N 4.645 124.966 120.200 0.201 0.000 2.223 132 E HA 0.052 nan 4.350 nan 0.000 0.282 132 E C -0.205 176.398 176.600 0.006 0.000 1.046 132 E CA 0.161 56.582 56.400 0.035 0.000 0.857 132 E CB 0.482 30.202 29.700 0.032 0.000 1.055 132 E HN 0.295 8.769 8.360 0.190 0.000 0.409 133 M N 6.319 125.896 119.600 -0.038 0.000 2.659 133 M HA -0.091 nan 4.480 nan 0.000 0.243 133 M C 0.660 176.937 176.300 -0.039 0.000 1.111 133 M CA 0.975 56.265 55.300 -0.016 0.000 1.070 133 M CB 0.375 32.969 32.600 -0.009 0.000 1.525 133 M HN 0.777 9.012 8.290 -0.092 0.000 0.517 134 G N -1.954 106.789 108.800 -0.095 0.000 2.179 134 G HA2 -0.418 nan 3.960 nan 0.000 0.260 134 G HA3 -0.418 nan 3.960 nan 0.000 0.260 134 G C -0.493 174.352 174.900 -0.092 0.000 0.977 134 G CA 0.559 45.578 45.100 -0.135 0.000 0.641 134 G HN 0.416 8.650 8.290 -0.125 -0.018 0.533 135 N N -0.412 118.268 118.700 -0.035 0.000 2.416 135 N HA 0.073 nan 4.740 nan 0.000 0.267 135 N C 0.652 176.220 175.510 0.097 0.000 1.294 135 N CA -2.429 50.651 53.050 0.051 0.000 0.891 135 N CB -0.511 38.001 38.487 0.042 0.000 1.238 135 N HN -0.418 7.862 8.380 -0.040 0.076 0.508 136 G N -1.084 107.756 108.800 0.066 0.000 2.179 136 G HA2 -0.398 nan 3.960 nan 0.000 0.260 136 G HA3 -0.398 nan 3.960 nan 0.000 0.260 136 G C -0.479 174.538 174.900 0.194 0.000 0.977 136 G CA 0.890 46.087 45.100 0.162 0.000 0.641 136 G HN -0.318 7.841 8.290 -0.115 0.062 0.533 137 C N 1.034 120.364 119.300 0.050 0.000 2.382 137 C HA 0.343 nan 4.460 nan 0.000 0.327 137 C C -1.131 173.779 174.990 -0.133 0.000 1.250 137 C CA -0.702 58.342 59.018 0.044 0.000 1.707 137 C CB 0.834 28.623 27.740 0.082 0.000 2.272 137 C HN -0.478 7.934 8.230 0.021 -0.170 0.506 138 F N 1.536 121.557 119.950 0.117 0.000 2.404 138 F HA 0.321 nan 4.527 nan 0.000 0.339 138 F C -0.881 174.890 175.800 -0.048 0.000 1.105 138 F CA -0.747 57.269 58.000 0.027 0.000 1.087 138 F CB 1.644 40.619 39.000 -0.042 0.000 1.143 138 F HN 0.305 8.788 8.300 0.306 0.000 0.491 139 K N 4.165 124.605 120.400 0.066 0.000 2.263 139 K HA 0.212 nan 4.320 nan 0.000 0.282 139 K C -1.247 175.192 176.600 -0.268 0.000 1.089 139 K CA -1.133 55.048 56.287 -0.176 0.000 0.907 139 K CB 0.250 32.564 32.500 -0.310 0.000 1.148 139 K HN 0.712 9.029 8.250 0.113 0.000 0.470 140 I N 7.733 128.142 120.570 -0.269 0.000 2.322 140 I HA -0.010 nan 4.170 nan 0.000 0.292 140 I C 0.307 176.213 176.117 -0.351 0.000 1.060 140 I CA -0.182 60.939 61.300 -0.298 0.000 1.309 140 I CB 0.064 37.828 38.000 -0.393 0.000 1.415 140 I HN 0.523 8.596 8.210 -0.229 0.000 0.492 141 Y N 9.946 130.174 120.300 -0.120 0.000 3.007 141 Y HA -0.169 nan 4.550 nan 0.000 0.390 141 Y C -1.900 174.013 175.900 0.023 0.000 1.065 141 Y CA -0.153 57.915 58.100 -0.054 0.000 1.845 141 Y CB -2.059 36.377 38.460 -0.040 0.000 1.828 141 Y HN 0.218 8.601 8.280 0.172 0.000 0.458 142 H N -6.608 112.502 119.070 0.066 0.000 3.003 142 H HA 0.220 nan 4.556 nan 0.000 0.327 142 H C -2.033 173.302 175.328 0.012 0.000 1.353 142 H CA -1.924 54.162 56.048 0.063 0.000 1.142 142 H CB 2.078 31.892 29.762 0.087 0.000 1.864 142 H HN -0.541 7.511 8.280 -0.257 0.073 0.529 143 K N 0.622 121.171 120.400 0.247 0.000 2.412 143 K HA -0.071 nan 4.320 nan 0.000 0.284 143 K C -0.962 175.741 176.600 0.173 0.000 1.046 143 K CA 0.251 56.624 56.287 0.143 0.000 0.999 143 K CB 0.270 32.856 32.500 0.144 0.000 0.941 143 K HN 0.068 8.956 8.250 0.289 -0.465 0.474 144 c N 7.206 125.806 118.600 -0.000 0.000 2.534 144 c HA 0.282 nan 4.570 nan 0.000 0.309 144 c C -1.290 172.790 174.090 -0.018 0.000 1.072 144 c CA -2.104 54.210 56.329 -0.025 0.000 1.441 144 c CB 0.960 43.337 42.510 -0.221 0.000 1.906 144 c HN 0.416 8.616 8.230 -0.050 0.000 0.429 145 D N 6.807 127.226 120.400 0.031 0.000 2.380 145 D HA -0.065 nan 4.640 nan 0.000 0.254 145 D C 0.748 177.030 176.300 -0.030 0.000 1.288 145 D CA -0.767 53.242 54.000 0.014 0.000 1.008 145 D CB 0.963 41.785 40.800 0.036 0.000 1.099 145 D HN 0.051 8.468 8.370 0.079 0.000 0.537 146 N N -0.561 118.120 118.700 -0.032 0.000 2.272 146 N HA -0.373 nan 4.740 nan 0.000 0.185 146 N C 1.975 177.439 175.510 -0.075 0.000 1.014 146 N CA 3.124 56.127 53.050 -0.079 0.000 0.870 146 N CB -0.256 38.218 38.487 -0.023 0.000 0.975 146 N HN -0.079 8.554 8.380 -0.002 -0.255 0.433 147 A N -0.608 122.197 122.820 -0.024 0.000 2.016 147 A HA -0.014 nan 4.320 nan 0.000 0.217 147 A C 1.850 179.438 177.584 0.008 0.000 1.162 147 A CA 2.527 54.558 52.037 -0.009 0.000 0.662 147 A CB -0.759 18.250 19.000 0.015 0.000 0.812 147 A HN -0.267 8.057 8.150 -0.003 -0.176 0.450 148 c N -0.361 118.257 118.600 0.029 0.000 2.453 148 c HA -0.243 nan 4.570 nan 0.000 0.277 148 c C 2.183 176.262 174.090 -0.018 0.000 1.262 148 c CA 3.260 59.636 56.329 0.077 0.000 1.718 148 c CB -1.281 41.283 42.510 0.089 0.000 2.031 148 c HN -0.490 7.888 8.230 0.027 -0.132 0.480 149 I N 1.385 121.870 120.570 -0.141 0.000 2.208 149 I HA -0.497 nan 4.170 nan 0.000 0.245 149 I C 1.988 177.951 176.117 -0.258 0.000 1.097 149 I CA 2.808 63.944 61.300 -0.274 0.000 1.363 149 I CB -1.682 36.022 38.000 -0.494 0.000 1.051 149 I HN 0.462 8.589 8.210 -0.137 0.000 0.413 150 E N -0.436 119.655 120.200 -0.182 0.000 2.150 150 E HA -0.303 nan 4.350 nan 0.000 0.193 150 E C 2.268 178.811 176.600 -0.095 0.000 0.985 150 E CA 2.716 59.032 56.400 -0.140 0.000 0.814 150 E CB -0.660 28.990 29.700 -0.083 0.000 0.752 150 E HN 0.061 8.325 8.360 -0.159 0.000 0.466 151 S N 0.069 115.750 115.700 -0.031 0.000 2.402 151 S HA -0.229 nan 4.470 nan 0.000 0.229 151 S C 2.216 176.827 174.600 0.019 0.000 1.021 151 S CA 3.745 61.963 58.200 0.029 0.000 0.974 151 S CB -0.584 62.684 63.200 0.113 0.000 0.800 151 S HN -0.127 8.087 8.310 -0.014 0.088 0.484 152 I N 3.134 123.664 120.570 -0.067 0.000 2.202 152 I HA -0.461 nan 4.170 nan 0.000 0.242 152 I C 2.607 178.568 176.117 -0.261 0.000 1.091 152 I CA 3.649 64.828 61.300 -0.201 0.000 1.368 152 I CB -0.344 37.417 38.000 -0.399 0.000 1.058 152 I HN -0.451 7.707 8.210 -0.086 0.000 0.410 153 R N -0.423 119.827 120.500 -0.417 0.000 2.080 153 R HA -0.394 nan 4.340 nan 0.000 0.236 153 R C 1.576 177.791 176.300 -0.142 0.000 1.137 153 R CA 3.439 59.239 56.100 -0.501 0.000 0.943 153 R CB -0.164 29.818 30.300 -0.530 0.000 0.846 153 R HN -0.110 7.914 8.270 -0.410 0.000 0.431 154 N N -4.294 114.356 118.700 -0.084 0.000 2.449 154 N HA -0.073 nan 4.740 nan 0.000 0.191 154 N C 0.318 175.831 175.510 0.005 0.000 1.161 154 N CA -0.525 52.516 53.050 -0.014 0.000 0.863 154 N CB -0.234 38.248 38.487 -0.008 0.000 0.980 154 N HN -0.206 8.111 8.380 -0.106 0.000 0.458 155 G N -2.305 106.494 108.800 -0.000 0.000 2.147 155 G HA2 -0.350 nan 3.960 nan 0.000 0.244 155 G HA3 -0.350 nan 3.960 nan 0.000 0.244 155 G C 0.194 175.121 174.900 0.045 0.000 1.005 155 G CA 0.525 45.639 45.100 0.024 0.000 0.713 155 G HN -0.225 7.846 8.290 -0.034 0.199 0.515 156 T N -5.302 109.286 114.554 0.056 0.000 3.092 156 T HA 0.061 nan 4.350 nan 0.000 0.258 156 T C 0.035 174.798 174.700 0.105 0.000 1.031 156 T CA -1.602 60.535 62.100 0.061 0.000 0.925 156 T CB 0.641 69.529 68.868 0.034 0.000 1.036 156 T HN -0.080 8.324 8.240 0.047 -0.136 0.544 157 Y N 4.322 124.627 120.300 0.008 0.000 2.721 157 Y HA -0.248 nan 4.550 nan 0.000 0.329 157 Y C -1.333 174.621 175.900 0.090 0.000 1.211 157 Y CA 0.636 58.765 58.100 0.048 0.000 1.512 157 Y CB 0.594 39.059 38.460 0.008 0.000 1.249 157 Y HN -0.740 7.615 8.280 0.217 0.055 0.549 158 D N 7.655 127.857 120.400 -0.329 0.000 2.373 158 D HA 0.100 nan 4.640 nan 0.000 0.227 158 D C 0.009 176.045 176.300 -0.440 0.000 1.091 158 D CA -1.865 51.986 54.000 -0.249 0.000 0.840 158 D CB 0.982 41.655 40.800 -0.211 0.000 1.060 158 D HN 0.106 8.263 8.370 -0.356 0.000 0.502 159 H N 3.290 122.223 119.070 -0.228 0.000 2.423 159 H HA -0.209 nan 4.556 nan 0.000 0.297 159 H C 1.823 177.129 175.328 -0.037 0.000 1.075 159 H CA 2.343 58.375 56.048 -0.027 0.000 1.342 159 H CB 0.148 30.021 29.762 0.185 0.000 1.395 159 H HN 0.422 8.876 8.280 0.290 0.000 0.530 160 D N 0.077 119.942 120.400 -0.892 0.000 2.144 160 D HA -0.243 nan 4.640 nan 0.000 0.199 160 D C 2.696 178.748 176.300 -0.414 0.000 0.984 160 D CA 3.554 57.151 54.000 -0.672 0.000 0.834 160 D CB -0.106 40.410 40.800 -0.474 0.000 0.955 160 D HN 0.032 8.225 8.370 -0.716 -0.252 0.465 161 V N -1.541 118.095 119.914 -0.463 0.000 2.453 161 V HA -0.255 nan 4.120 nan 0.000 0.252 161 V C 1.027 176.688 176.094 -0.721 0.000 1.068 161 V CA 2.675 64.593 62.300 -0.637 0.000 1.070 161 V CB -0.314 30.951 31.823 -0.930 0.000 0.664 161 V HN -0.467 7.606 8.190 -0.444 -0.150 0.461 162 Y N -7.404 112.674 120.300 -0.372 0.000 2.557 162 Y HA 0.313 nan 4.550 nan 0.000 0.247 162 Y C 0.174 175.951 175.900 -0.205 0.000 1.164 162 Y CA -1.830 56.041 58.100 -0.381 0.000 1.218 162 Y CB -0.145 37.796 38.460 -0.864 0.000 1.210 162 Y HN -0.569 7.454 8.280 -0.205 0.134 0.529 163 R N 2.252 122.726 120.500 -0.042 0.000 2.080 163 R HA -0.472 nan 4.340 nan 0.000 0.236 163 R C 1.190 177.510 176.300 0.034 0.000 1.137 163 R CA 4.782 60.892 56.100 0.016 0.000 0.943 163 R CB -0.358 29.913 30.300 -0.049 0.000 0.846 163 R HN -0.290 7.763 8.270 -0.150 0.126 0.431 164 D N -2.229 118.171 120.400 0.001 0.000 2.144 164 D HA -0.252 nan 4.640 nan 0.000 0.200 164 D C 2.227 178.551 176.300 0.039 0.000 0.978 164 D CA 4.037 58.048 54.000 0.019 0.000 0.833 164 D CB -0.599 40.200 40.800 -0.001 0.000 0.961 164 D HN 0.295 8.643 8.370 -0.038 0.000 0.470 165 E N 0.917 121.145 120.200 0.047 0.000 2.031 165 E HA -0.302 nan 4.350 nan 0.000 0.193 165 E C 1.639 178.311 176.600 0.119 0.000 0.994 165 E CA 2.716 59.167 56.400 0.085 0.000 0.800 165 E CB -0.075 29.694 29.700 0.115 0.000 0.752 165 E HN -0.542 7.833 8.360 0.025 0.000 0.447 166 A N -0.064 122.847 122.820 0.153 0.000 1.865 166 A HA -0.263 nan 4.320 nan 0.000 0.217 166 A C 2.262 179.857 177.584 0.018 0.000 1.191 166 A CA 3.221 55.359 52.037 0.168 0.000 0.623 166 A CB -0.705 18.436 19.000 0.236 0.000 0.826 166 A HN 0.050 8.290 8.150 0.149 0.000 0.444 167 L N -2.606 118.621 121.223 0.006 0.000 2.127 167 L HA -0.521 nan 4.340 nan 0.000 0.211 167 L C 2.285 179.147 176.870 -0.014 0.000 1.089 167 L CA 3.002 57.820 54.840 -0.038 0.000 0.757 167 L CB -0.708 41.396 42.059 0.076 0.000 0.899 167 L HN 0.379 8.640 8.230 0.051 0.000 0.434 168 N N -0.706 118.009 118.700 0.026 0.000 2.062 168 N HA -0.351 nan 4.740 nan 0.000 0.191 168 N C 2.049 177.569 175.510 0.016 0.000 1.042 168 N CA 3.606 56.681 53.050 0.041 0.000 0.845 168 N CB -0.059 38.457 38.487 0.048 0.000 1.024 168 N HN -0.057 8.344 8.380 0.040 0.002 0.424 169 N N -1.047 117.663 118.700 0.017 0.000 2.149 169 N HA -0.353 nan 4.740 nan 0.000 0.188 169 N C 1.208 176.663 175.510 -0.092 0.000 1.019 169 N CA 2.998 56.069 53.050 0.036 0.000 0.857 169 N CB 0.128 38.699 38.487 0.140 0.000 0.997 169 N HN -0.356 8.047 8.380 0.039 0.000 0.426 170 R N -2.646 117.647 120.500 -0.346 0.000 2.066 170 R HA -0.120 nan 4.340 nan 0.000 0.224 170 R C 1.222 177.195 176.300 -0.546 0.000 1.122 170 R CA 2.454 58.044 56.100 -0.849 0.000 0.974 170 R CB 0.720 30.313 30.300 -1.177 0.000 0.871 170 R HN -0.178 7.908 8.270 -0.264 0.026 0.435 171 F N -2.607 117.255 119.950 -0.147 0.000 2.394 171 F HA 0.097 nan 4.527 nan 0.000 0.269 171 F C 1.525 177.298 175.800 -0.046 0.000 1.012 171 F CA 0.706 58.654 58.000 -0.087 0.000 1.138 171 F CB -0.295 38.670 39.000 -0.058 0.000 1.140 171 F HN -0.346 7.843 8.300 -0.184 0.000 0.623 172 Q N -1.459 118.455 119.800 0.190 0.000 2.028 172 Q HA -0.447 nan 4.340 nan 0.000 0.215 172 Q C 2.348 178.394 176.000 0.077 0.000 1.041 172 Q CA 2.765 58.632 55.803 0.106 0.000 0.897 172 Q CB -0.007 28.778 28.738 0.078 0.000 1.017 172 Q HN -0.341 8.050 8.270 0.202 0.000 0.418 173 I N -3.115 117.493 120.570 0.063 0.000 4.792 173 I HA -0.463 nan 4.170 nan 0.000 0.050 173 I C 0.531 176.675 176.117 0.046 0.000 0.633 173 I CA 2.583 63.915 61.300 0.054 0.000 0.487 173 I CB -0.855 37.179 38.000 0.057 0.000 0.488 173 I HN -0.151 8.094 8.210 0.058 0.000 0.159 174 K N -1.624 118.803 120.400 0.045 0.000 2.929 174 K HA 0.227 nan 4.320 nan 0.000 0.155 174 K C -0.441 176.178 176.600 0.031 0.000 1.096 174 K CA -0.133 56.175 56.287 0.035 0.000 1.123 174 K CB 0.901 33.420 32.500 0.032 0.000 0.757 174 K HN 0.155 8.436 8.250 0.052 0.000 0.405 175 G N 0.000 108.821 108.800 0.035 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 45.116 45.100 0.026 0.000 0.502 175 G HN 0.000 8.317 8.290 0.045 0.000 0.925