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 3kq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPLcANLVPV PITNATLDQI TGKWFYIASA FRNEEYNKSV QEIQATFFYF DATA SEQUENCE TPNKTEDTIF LREYQTRQDQ cIYNTTYLNV QRENGTISRY VGGQEHFAHL DATA SEQUENCE LILRDTKTYM LAFDVNDEKN WGLSVYADKP ETTKEQLGEF YEALDcLRIP DATA SEQUENCE KSDVVYTDWK KDKcEPLEKQ HEKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.015 0.000 1.063 2 I CA 0.000 61.306 61.300 0.011 0.000 1.566 2 I CB 0.000 38.007 38.000 0.012 0.000 1.214 3 P HA 0.540 nan 4.420 nan 0.000 0.276 3 P C -0.318 176.997 177.300 0.024 0.000 1.230 3 P CA -0.299 62.811 63.100 0.017 0.000 0.776 3 P CB 0.821 32.531 31.700 0.016 0.000 0.888 4 L N 1.712 122.949 121.223 0.023 0.000 2.400 4 L HA 0.482 4.815 4.340 -0.011 0.000 0.264 4 L C -0.331 176.552 176.870 0.023 0.000 1.061 4 L CA -0.830 54.026 54.840 0.027 0.000 0.799 4 L CB 1.147 43.218 42.059 0.021 0.000 1.240 4 L HN 0.381 nan 8.230 nan 0.000 0.461 5 c N 1.232 119.845 118.600 0.021 0.000 2.301 5 c HA 0.414 4.977 4.570 -0.011 0.000 0.313 5 c C 1.393 175.482 174.090 -0.001 0.000 1.121 5 c CA -0.777 55.561 56.329 0.015 0.000 1.507 5 c CB -0.022 42.502 42.510 0.023 0.000 1.975 5 c HN 0.943 nan 8.230 nan 0.000 0.425 6 A N 2.684 125.505 122.820 0.002 0.000 1.972 6 A HA -0.144 4.170 4.320 -0.011 0.000 0.219 6 A C 1.954 179.533 177.584 -0.008 0.000 1.169 6 A CA 1.612 53.646 52.037 -0.004 0.000 0.635 6 A CB -0.253 18.748 19.000 0.003 0.000 0.810 6 A HN 0.817 nan 8.150 nan 0.000 0.446 7 N N -0.247 118.452 118.700 -0.002 0.000 2.494 7 N HA 0.039 4.772 4.740 -0.011 0.000 0.182 7 N C 0.898 176.398 175.510 -0.016 0.000 1.076 7 N CA 0.665 53.716 53.050 0.002 0.000 0.908 7 N CB -0.020 38.477 38.487 0.017 0.000 0.967 7 N HN 0.508 nan 8.380 nan 0.000 0.449 8 L N 0.468 121.669 121.223 -0.037 0.000 2.700 8 L HA 0.241 4.574 4.340 -0.011 0.000 0.234 8 L C 0.039 176.824 176.870 -0.142 0.000 1.156 8 L CA -0.148 54.643 54.840 -0.082 0.000 0.946 8 L CB 0.467 42.476 42.059 -0.082 0.000 1.216 8 L HN -0.222 nan 8.230 nan 0.000 0.493 9 V N 2.033 121.885 119.914 -0.103 0.000 2.521 9 V HA 0.114 4.227 4.120 -0.011 0.000 0.286 9 V C -1.694 174.310 176.094 -0.149 0.000 1.034 9 V CA -1.085 61.141 62.300 -0.123 0.000 1.045 9 V CB 0.466 32.249 31.823 -0.067 0.000 0.974 9 V HN 0.092 nan 8.190 nan 0.000 0.480 10 P HA 0.224 nan 4.420 nan 0.000 0.269 10 P C -0.916 176.350 177.300 -0.057 0.000 1.215 10 P CA -0.009 62.992 63.100 -0.164 0.000 0.780 10 P CB 0.575 32.170 31.700 -0.175 0.000 0.898 11 V N 4.366 124.271 119.914 -0.015 0.000 2.569 11 V HA 0.296 4.409 4.120 -0.011 0.000 0.301 11 V C -2.333 173.759 176.094 -0.004 0.000 1.044 11 V CA -1.800 60.492 62.300 -0.012 0.000 0.874 11 V CB 1.938 33.753 31.823 -0.014 0.000 1.002 11 V HN 0.485 nan 8.190 nan 0.000 0.424 12 P HA 0.239 nan 4.420 nan 0.000 0.265 12 P C -0.441 176.849 177.300 -0.016 0.000 1.193 12 P CA 0.159 63.255 63.100 -0.007 0.000 0.765 12 P CB 0.473 32.168 31.700 -0.008 0.000 0.823 13 I N 2.640 123.195 120.570 -0.024 0.000 2.371 13 I HA 0.196 4.359 4.170 -0.011 0.000 0.290 13 I C 1.190 177.290 176.117 -0.028 0.000 1.028 13 I CA -0.019 61.259 61.300 -0.038 0.000 1.345 13 I CB 0.875 38.840 38.000 -0.058 0.000 1.407 13 I HN 0.395 nan 8.210 nan 0.000 0.501 14 T N 1.071 115.611 114.554 -0.023 0.000 2.919 14 T HA 0.316 4.659 4.350 -0.011 0.000 0.282 14 T C 0.924 175.616 174.700 -0.013 0.000 1.020 14 T CA -0.810 61.282 62.100 -0.014 0.000 0.994 14 T CB 1.164 70.028 68.868 -0.007 0.000 1.180 14 T HN 0.383 nan 8.240 nan 0.000 0.566 15 N N 0.389 119.087 118.700 -0.004 0.000 2.149 15 N HA -0.046 4.687 4.740 -0.011 0.000 0.188 15 N C 2.107 177.622 175.510 0.009 0.000 1.019 15 N CA 1.557 54.608 53.050 0.002 0.000 0.857 15 N CB -0.974 37.517 38.487 0.007 0.000 0.997 15 N HN 0.780 nan 8.380 nan 0.000 0.426 16 A N 0.228 123.054 122.820 0.009 0.000 1.898 16 A HA -0.107 4.207 4.320 -0.011 0.000 0.216 16 A C 2.324 179.918 177.584 0.017 0.000 1.181 16 A CA 1.946 53.993 52.037 0.017 0.000 0.620 16 A CB -1.042 17.967 19.000 0.016 0.000 0.819 16 A HN 0.317 nan 8.150 nan 0.000 0.442 17 T N 0.732 115.286 114.554 0.001 0.000 2.746 17 T HA -0.108 4.235 4.350 -0.011 0.000 0.267 17 T C 1.802 176.490 174.700 -0.020 0.000 1.039 17 T CA 1.483 63.575 62.100 -0.015 0.000 1.142 17 T CB -0.436 68.407 68.868 -0.040 0.000 0.866 17 T HN 0.362 nan 8.240 nan 0.000 0.444 18 L N 0.917 122.127 121.223 -0.022 0.000 2.079 18 L HA -0.136 4.198 4.340 -0.011 0.000 0.210 18 L C 2.457 179.351 176.870 0.039 0.000 1.081 18 L CA 1.156 55.985 54.840 -0.018 0.000 0.752 18 L CB -0.600 41.448 42.059 -0.019 0.000 0.896 18 L HN 0.177 nan 8.230 nan 0.000 0.433 19 D N -0.361 120.068 120.400 0.049 0.000 2.144 19 D HA -0.172 4.461 4.640 -0.011 0.000 0.200 19 D C 2.295 178.664 176.300 0.114 0.000 0.978 19 D CA 0.947 54.995 54.000 0.079 0.000 0.833 19 D CB -0.106 40.731 40.800 0.061 0.000 0.961 19 D HN 0.381 nan 8.370 nan 0.000 0.470 20 Q N 0.056 119.917 119.800 0.102 0.000 2.135 20 Q HA -0.110 4.223 4.340 -0.011 0.000 0.204 20 Q C 2.239 178.400 176.000 0.267 0.000 0.981 20 Q CA 0.908 56.800 55.803 0.148 0.000 0.856 20 Q CB -0.103 28.695 28.738 0.100 0.000 0.902 20 Q HN 0.499 nan 8.270 nan 0.000 0.425 21 I N -2.709 117.989 120.570 0.214 0.000 3.793 21 I HA 0.143 4.306 4.170 -0.011 0.000 0.315 21 I C 0.104 176.609 176.117 0.646 0.000 1.275 21 I CA -0.198 61.329 61.300 0.378 0.000 1.214 21 I CB 0.228 38.212 38.000 -0.026 0.000 1.018 21 I HN -0.245 nan 8.210 nan 0.000 0.439 22 T N 2.804 117.600 114.554 0.404 0.000 2.870 22 T HA 0.536 4.879 4.350 -0.011 0.000 0.300 22 T C 0.492 175.376 174.700 0.307 0.000 0.989 22 T CA 0.825 63.140 62.100 0.357 0.000 1.139 22 T CB 0.935 69.932 68.868 0.215 0.000 0.920 22 T HN 0.816 nan 8.240 nan 0.000 0.537 23 G N 2.302 111.273 108.800 0.285 0.000 2.306 23 G HA2 -0.014 3.939 3.960 -0.011 0.000 0.262 23 G HA3 -0.014 3.939 3.960 -0.011 0.000 0.262 23 G C -1.070 173.670 174.900 -0.268 0.000 1.263 23 G CA -0.851 44.265 45.100 0.028 0.000 1.088 23 G HN 0.776 nan 8.290 nan 0.000 0.489 24 K N -0.332 119.643 120.400 -0.709 0.000 2.183 24 K HA 0.617 4.931 4.320 -0.011 0.000 0.274 24 K C -1.121 174.651 176.600 -1.381 0.000 1.009 24 K CA -0.693 54.908 56.287 -1.145 0.000 0.888 24 K CB 0.846 32.689 32.500 -1.095 0.000 1.078 24 K HN 0.475 nan 8.250 nan 0.000 0.459 25 W N 3.195 123.860 121.300 -1.058 0.000 2.975 25 W HA 0.461 5.116 4.660 -0.010 0.000 0.342 25 W C -0.996 174.854 176.519 -1.114 0.000 1.168 25 W CA -0.719 56.077 57.345 -0.916 0.000 1.141 25 W CB 1.069 29.931 29.460 -0.997 0.000 1.445 25 W HN 0.311 nan 8.180 nan 0.000 0.560 26 F N 1.169 121.037 119.950 -0.136 0.000 2.495 26 F HA 0.308 4.824 4.527 -0.017 0.000 0.327 26 F C -0.397 175.549 175.800 0.243 0.000 1.103 26 F CA -1.463 56.545 58.000 0.013 0.000 0.949 26 F CB 0.986 39.893 39.000 -0.156 0.000 1.142 26 F HN 0.243 nan 8.300 nan 0.000 0.457 27 Y N 4.631 125.187 120.300 0.428 0.000 2.436 27 Y HA 0.253 4.795 4.550 -0.013 0.000 0.336 27 Y C 0.218 176.146 175.900 0.046 0.000 1.049 27 Y CA -0.404 57.852 58.100 0.261 0.000 1.294 27 Y CB 0.478 39.166 38.460 0.380 0.000 1.179 27 Y HN 0.511 nan 8.280 nan 0.000 0.520 28 I N 4.982 125.283 120.570 -0.448 0.000 2.947 28 I HA 0.337 4.501 4.170 -0.011 0.000 0.263 28 I C 0.677 176.411 176.117 -0.638 0.000 1.130 28 I CA 0.548 61.584 61.300 -0.441 0.000 1.448 28 I CB -0.644 37.155 38.000 -0.335 0.000 1.222 28 I HN 0.637 nan 8.210 nan 0.000 0.453 29 A N 0.357 122.675 122.820 -0.836 0.000 2.599 29 A HA 0.642 4.955 4.320 -0.011 0.000 0.294 29 A C -0.639 176.697 177.584 -0.413 0.000 1.055 29 A CA -0.084 51.527 52.037 -0.711 0.000 0.683 29 A CB 1.242 19.761 19.000 -0.803 0.000 1.278 29 A HN 0.202 nan 8.150 nan 0.000 0.412 30 S N -0.217 115.413 115.700 -0.117 0.000 2.618 30 S HA 0.987 5.450 4.470 -0.011 0.000 0.277 30 S C -0.549 174.087 174.600 0.061 0.000 1.138 30 S CA -0.161 58.085 58.200 0.076 0.000 0.844 30 S CB 1.822 65.169 63.200 0.245 0.000 1.127 30 S HN 2.539 nan 8.310 nan 0.000 0.474 31 A N 0.948 123.710 122.820 -0.097 0.000 2.517 31 A HA 0.794 5.107 4.320 -0.011 0.000 0.297 31 A C -1.645 175.798 177.584 -0.234 0.000 1.050 31 A CA -0.661 51.352 52.037 -0.040 0.000 0.694 31 A CB 0.702 19.698 19.000 -0.006 0.000 1.277 31 A HN 0.684 nan 8.150 nan 0.000 0.400 32 F N 0.473 120.530 119.950 0.178 0.000 2.593 32 F HA 0.566 5.086 4.527 -0.011 0.000 0.320 32 F C 1.446 177.339 175.800 0.155 0.000 1.060 32 F CA -0.735 57.397 58.000 0.220 0.000 0.940 32 F CB 2.260 41.441 39.000 0.301 0.000 1.268 32 F HN 0.715 nan 8.300 nan 0.000 0.475 33 R N -0.049 120.665 120.500 0.357 0.000 2.090 33 R HA -0.058 4.275 4.340 -0.011 0.000 0.228 33 R C 0.422 176.785 176.300 0.105 0.000 1.110 33 R CA 0.636 56.850 56.100 0.190 0.000 0.973 33 R CB -0.146 30.251 30.300 0.162 0.000 0.869 33 R HN 0.394 nan 8.270 nan 0.000 0.440 34 N N 1.440 120.176 118.700 0.060 0.000 2.442 34 N HA -0.072 4.661 4.740 -0.011 0.000 0.265 34 N C 0.388 175.860 175.510 -0.064 0.000 1.138 34 N CA 0.317 53.262 53.050 -0.174 0.000 0.956 34 N CB 1.627 39.675 38.487 -0.731 0.000 1.067 34 N HN -0.033 nan 8.380 nan 0.000 0.474 35 E N 2.564 122.738 120.200 -0.043 0.000 2.150 35 E HA -0.166 4.177 4.350 -0.011 0.000 0.193 35 E C 1.321 177.935 176.600 0.022 0.000 0.985 35 E CA 1.083 57.495 56.400 0.020 0.000 0.814 35 E CB 0.025 29.733 29.700 0.014 0.000 0.752 35 E HN 0.813 nan 8.360 nan 0.000 0.466 36 E N -0.993 119.188 120.200 -0.031 0.000 2.150 36 E HA -0.216 4.127 4.350 -0.011 0.000 0.193 36 E C 1.272 177.923 176.600 0.084 0.000 0.985 36 E CA 0.797 57.201 56.400 0.007 0.000 0.814 36 E CB -0.165 29.521 29.700 -0.024 0.000 0.752 36 E HN 0.312 nan 8.360 nan 0.000 0.466 37 Y N 1.599 121.827 120.300 -0.119 0.000 2.163 37 Y HA -0.129 4.415 4.550 -0.011 0.000 0.288 37 Y C 2.230 178.041 175.900 -0.148 0.000 1.136 37 Y CA 1.042 58.969 58.100 -0.288 0.000 1.147 37 Y CB -0.873 37.239 38.460 -0.580 0.000 0.987 37 Y HN 0.151 nan 8.280 nan 0.000 0.509 38 N N 0.471 119.289 118.700 0.197 0.000 2.149 38 N HA -0.157 4.576 4.740 -0.011 0.000 0.188 38 N C 1.693 177.285 175.510 0.136 0.000 1.019 38 N CA 1.332 54.513 53.050 0.218 0.000 0.857 38 N CB -0.282 38.331 38.487 0.209 0.000 0.997 38 N HN 0.406 nan 8.380 nan 0.000 0.426 39 K N 0.191 120.648 120.400 0.095 0.000 2.167 39 K HA 0.122 4.435 4.320 -0.011 0.000 0.203 39 K C 2.192 178.825 176.600 0.054 0.000 1.052 39 K CA 0.513 56.841 56.287 0.069 0.000 0.956 39 K CB 0.009 32.539 32.500 0.051 0.000 0.735 39 K HN -0.008 nan 8.250 nan 0.000 0.451 40 S N 0.832 116.555 115.700 0.037 0.000 2.348 40 S HA -0.105 4.359 4.470 -0.011 0.000 0.221 40 S C 2.023 176.629 174.600 0.011 0.000 1.033 40 S CA 0.926 59.127 58.200 0.003 0.000 1.010 40 S CB -0.116 63.058 63.200 -0.044 0.000 0.891 40 S HN 0.034 nan 8.310 nan 0.000 0.442 41 V N 1.750 121.681 119.914 0.028 0.000 2.469 41 V HA -0.219 3.894 4.120 -0.011 0.000 0.251 41 V C 2.353 178.529 176.094 0.136 0.000 1.064 41 V CA 1.621 63.982 62.300 0.100 0.000 1.066 41 V CB -0.657 31.282 31.823 0.193 0.000 0.667 41 V HN 0.502 nan 8.190 nan 0.000 0.461 42 Q N -0.788 119.080 119.800 0.112 0.000 2.297 42 Q HA -0.213 4.120 4.340 -0.011 0.000 0.208 42 Q C 2.125 178.180 176.000 0.092 0.000 0.981 42 Q CA 1.242 57.109 55.803 0.106 0.000 0.876 42 Q CB -0.071 28.721 28.738 0.091 0.000 0.921 42 Q HN 0.666 nan 8.270 nan 0.000 0.446 43 E N 0.060 120.305 120.200 0.076 0.000 2.427 43 E HA -0.027 4.316 4.350 -0.011 0.000 0.196 43 E C -0.101 176.548 176.600 0.081 0.000 1.028 43 E CA 0.151 56.589 56.400 0.064 0.000 0.864 43 E CB 0.236 29.960 29.700 0.041 0.000 0.813 43 E HN 0.359 nan 8.360 nan 0.000 0.514 44 I N 1.889 122.528 120.570 0.115 0.000 2.363 44 I HA -0.030 4.133 4.170 -0.011 0.000 0.292 44 I C 1.361 177.578 176.117 0.168 0.000 1.075 44 I CA 0.165 61.557 61.300 0.154 0.000 1.333 44 I CB 0.947 39.090 38.000 0.237 0.000 1.415 44 I HN -0.042 nan 8.210 nan 0.000 0.502 45 Q N 4.927 124.811 119.800 0.141 0.000 2.204 45 Q HA 0.275 4.608 4.340 -0.011 0.000 0.198 45 Q C 0.366 176.471 176.000 0.174 0.000 0.946 45 Q CA 0.483 56.362 55.803 0.128 0.000 0.859 45 Q CB 0.420 29.208 28.738 0.083 0.000 0.946 45 Q HN 0.816 nan 8.270 nan 0.000 0.474 46 A N -0.148 122.810 122.820 0.231 0.000 2.612 46 A HA 0.693 5.006 4.320 -0.011 0.000 0.293 46 A C -1.221 176.603 177.584 0.401 0.000 1.075 46 A CA -0.566 51.688 52.037 0.361 0.000 0.680 46 A CB 1.972 21.220 19.000 0.413 0.000 1.279 46 A HN -0.049 nan 8.150 nan 0.000 0.411 47 T N 1.290 116.165 114.554 0.535 0.000 3.193 47 T HA 0.587 4.930 4.350 -0.011 0.000 0.332 47 T C -1.025 173.989 174.700 0.524 0.000 1.208 47 T CA -0.258 62.103 62.100 0.435 0.000 1.080 47 T CB 0.605 69.721 68.868 0.414 0.000 1.180 47 T HN 1.266 nan 8.240 nan 0.000 0.469 48 F N 2.039 122.190 119.950 0.335 0.000 2.556 48 F HA 0.974 5.496 4.527 -0.007 0.000 0.327 48 F C -1.092 174.792 175.800 0.139 0.000 1.059 48 F CA -1.639 56.298 58.000 -0.104 0.000 0.953 48 F CB 1.193 39.761 39.000 -0.720 0.000 1.227 48 F HN 0.624 nan 8.300 nan 0.000 0.478 49 F N -0.715 119.218 119.950 -0.028 0.000 2.741 49 F HA 0.699 5.223 4.527 -0.003 0.000 0.311 49 F C -2.522 173.155 175.800 -0.206 0.000 1.149 49 F CA -1.975 56.033 58.000 0.014 0.000 0.930 49 F CB 1.000 39.953 39.000 -0.079 0.000 1.312 49 F HN 0.503 nan 8.300 nan 0.000 0.450 50 Y N 1.303 121.751 120.300 0.247 0.000 2.393 50 Y HA 0.644 5.188 4.550 -0.009 0.000 0.341 50 Y C -0.988 175.087 175.900 0.292 0.000 0.988 50 Y CA -1.332 56.867 58.100 0.165 0.000 1.078 50 Y CB 1.962 40.531 38.460 0.182 0.000 1.203 50 Y HN 0.593 nan 8.280 nan 0.000 0.453 51 F N 1.280 121.479 119.950 0.415 0.000 2.469 51 F HA 0.520 5.039 4.527 -0.013 0.000 0.332 51 F C -0.126 175.828 175.800 0.257 0.000 1.103 51 F CA -0.776 57.404 58.000 0.301 0.000 0.979 51 F CB 1.994 41.178 39.000 0.308 0.000 1.137 51 F HN 0.295 nan 8.300 nan 0.000 0.463 52 T N 4.303 119.104 114.554 0.413 0.000 3.009 52 T HA 0.274 4.617 4.350 -0.011 0.000 0.346 52 T C -2.674 172.162 174.700 0.227 0.000 1.092 52 T CA -1.398 60.889 62.100 0.311 0.000 1.080 52 T CB 1.353 70.427 68.868 0.343 0.000 1.037 52 T HN 0.136 nan 8.240 nan 0.000 0.487 53 P HA 0.230 nan 4.420 nan 0.000 0.272 53 P C -0.291 177.070 177.300 0.100 0.000 1.223 53 P CA -0.591 62.558 63.100 0.082 0.000 0.784 53 P CB 0.541 32.261 31.700 0.034 0.000 0.923 54 N N 1.953 120.707 118.700 0.090 0.000 2.626 54 N HA 0.111 4.844 4.740 -0.011 0.000 0.242 54 N C 0.396 175.930 175.510 0.039 0.000 1.005 54 N CA -0.262 52.833 53.050 0.076 0.000 0.905 54 N CB 0.522 39.065 38.487 0.094 0.000 1.128 54 N HN 0.133 nan 8.380 nan 0.000 0.512 55 K N 0.683 121.100 120.400 0.029 0.000 2.148 55 K HA -0.031 4.282 4.320 -0.011 0.000 0.204 55 K C 1.414 178.019 176.600 0.008 0.000 1.050 55 K CA 1.394 57.690 56.287 0.014 0.000 0.942 55 K CB 0.273 32.781 32.500 0.014 0.000 0.724 55 K HN 0.433 nan 8.250 nan 0.000 0.446 56 T N 1.415 115.974 114.554 0.009 0.000 2.737 56 T HA -0.090 4.253 4.350 -0.011 0.000 0.265 56 T C 1.319 176.018 174.700 -0.002 0.000 1.038 56 T CA 1.174 63.275 62.100 0.002 0.000 1.144 56 T CB -0.050 68.818 68.868 -0.001 0.000 0.866 56 T HN 0.190 nan 8.240 nan 0.000 0.434 57 E N 1.095 121.294 120.200 -0.001 0.000 2.489 57 E HA 0.018 4.361 4.350 -0.011 0.000 0.193 57 E C -0.154 176.447 176.600 0.000 0.000 1.057 57 E CA 0.128 56.523 56.400 -0.008 0.000 0.866 57 E CB -0.138 29.546 29.700 -0.026 0.000 0.916 57 E HN 0.432 nan 8.360 nan 0.000 0.500 58 D N 1.694 122.097 120.400 0.005 0.000 2.689 58 D HA -0.136 4.497 4.640 -0.011 0.000 0.237 58 D C -0.002 176.304 176.300 0.010 0.000 1.148 58 D CA 1.474 55.475 54.000 0.001 0.000 0.656 58 D CB -1.774 39.025 40.800 -0.002 0.000 1.050 58 D HN 0.346 nan 8.370 nan 0.000 0.426 59 T N -2.824 111.751 114.554 0.034 0.000 2.907 59 T HA 0.826 5.170 4.350 -0.011 0.000 0.290 59 T C 0.132 174.880 174.700 0.080 0.000 1.066 59 T CA -0.939 61.210 62.100 0.081 0.000 1.012 59 T CB 2.621 71.585 68.868 0.161 0.000 1.184 59 T HN 0.107 nan 8.240 nan 0.000 0.522 60 I N 0.891 121.512 120.570 0.086 0.000 2.569 60 I HA 0.417 4.580 4.170 -0.011 0.000 0.290 60 I C -1.146 175.047 176.117 0.126 0.000 1.088 60 I CA -1.002 60.316 61.300 0.030 0.000 1.047 60 I CB 2.366 40.204 38.000 -0.271 0.000 1.237 60 I HN 0.737 nan 8.210 nan 0.000 0.421 61 F N 7.258 127.196 119.950 -0.020 0.000 2.420 61 F HA 0.529 5.049 4.527 -0.012 0.000 0.352 61 F C -0.816 174.965 175.800 -0.031 0.000 1.108 61 F CA -0.586 57.246 58.000 -0.279 0.000 1.162 61 F CB 0.910 39.755 39.000 -0.258 0.000 1.118 61 F HN 0.316 nan 8.300 nan 0.000 0.510 62 L N 7.507 128.383 121.223 -0.579 0.000 2.333 62 L HA 0.520 4.853 4.340 -0.011 0.000 0.280 62 L C -1.191 175.307 176.870 -0.620 0.000 1.004 62 L CA -0.587 54.084 54.840 -0.280 0.000 0.820 62 L CB 1.447 43.426 42.059 -0.132 0.000 1.247 62 L HN 0.594 nan 8.230 nan 0.000 0.416 63 R N 4.609 124.918 120.500 -0.319 0.000 2.310 63 R HA 0.510 4.843 4.340 -0.011 0.000 0.324 63 R C -0.969 175.311 176.300 -0.033 0.000 0.955 63 R CA -0.519 55.407 56.100 -0.291 0.000 0.830 63 R CB 1.544 31.834 30.300 -0.016 0.000 1.154 63 R HN 0.642 nan 8.270 nan 0.000 0.458 64 E N 2.253 122.272 120.200 -0.302 0.000 2.212 64 E HA 0.275 4.619 4.350 -0.011 0.000 0.268 64 E C -1.274 175.191 176.600 -0.223 0.000 0.902 64 E CA -0.744 55.592 56.400 -0.108 0.000 0.779 64 E CB 1.992 31.572 29.700 -0.200 0.000 1.172 64 E HN 0.411 nan 8.360 nan 0.000 0.409 65 Y N 1.684 121.895 120.300 -0.148 0.000 2.686 65 Y HA 0.183 4.727 4.550 -0.010 0.000 0.331 65 Y C -0.106 175.625 175.900 -0.281 0.000 0.996 65 Y CA -0.557 57.380 58.100 -0.272 0.000 1.293 65 Y CB 1.390 39.347 38.460 -0.839 0.000 1.092 65 Y HN 0.398 nan 8.280 nan 0.000 0.524 66 Q N 1.660 121.462 119.800 0.004 0.000 2.256 66 Q HA 0.496 4.829 4.340 -0.011 0.000 0.257 66 Q C -0.849 175.191 176.000 0.066 0.000 0.936 66 Q CA -0.601 55.231 55.803 0.049 0.000 0.903 66 Q CB 1.265 30.020 28.738 0.028 0.000 1.263 66 Q HN 0.506 nan 8.270 nan 0.000 0.440 67 T N 4.572 119.186 114.554 0.101 0.000 2.749 67 T HA 0.481 4.824 4.350 -0.011 0.000 0.287 67 T C -0.715 174.029 174.700 0.074 0.000 0.970 67 T CA -0.433 61.713 62.100 0.078 0.000 0.980 67 T CB 0.652 69.562 68.868 0.070 0.000 0.924 67 T HN 0.507 nan 8.240 nan 0.000 0.456 68 R N 2.189 122.719 120.500 0.051 0.000 2.604 68 R HA 0.228 4.561 4.340 -0.011 0.000 0.281 68 R C -0.524 175.795 176.300 0.031 0.000 1.020 68 R CA -0.490 55.637 56.100 0.045 0.000 0.899 68 R CB 0.886 31.206 30.300 0.034 0.000 1.205 68 R HN 0.654 nan 8.270 nan 0.000 0.450 69 Q N 3.007 122.825 119.800 0.030 0.000 2.434 69 Q HA -0.258 4.075 4.340 -0.011 0.000 0.299 69 Q C -0.933 175.077 176.000 0.018 0.000 1.286 69 Q CA 1.354 57.170 55.803 0.022 0.000 0.872 69 Q CB -1.073 27.675 28.738 0.018 0.000 1.193 69 Q HN 0.918 nan 8.270 nan 0.000 0.466 70 D N -1.155 119.255 120.400 0.018 0.000 2.945 70 D HA -0.198 4.435 4.640 -0.011 0.000 0.225 70 D C 0.351 176.657 176.300 0.010 0.000 1.158 70 D CA 1.914 55.920 54.000 0.009 0.000 0.805 70 D CB -0.935 39.868 40.800 0.005 0.000 1.098 70 D HN 0.832 nan 8.370 nan 0.000 0.426 71 Q N -1.790 118.021 119.800 0.018 0.000 2.553 71 Q HA 0.594 4.927 4.340 -0.011 0.000 0.293 71 Q C -0.731 175.289 176.000 0.034 0.000 1.038 71 Q CA -1.013 54.803 55.803 0.021 0.000 0.777 71 Q CB 1.884 30.634 28.738 0.020 0.000 1.487 71 Q HN 0.152 nan 8.270 nan 0.000 0.426 72 c N 1.753 120.379 118.600 0.043 0.000 2.435 72 c HA 0.661 5.224 4.570 -0.011 0.000 0.375 72 c C -0.400 173.727 174.090 0.061 0.000 1.281 72 c CA -0.282 56.086 56.329 0.065 0.000 1.963 72 c CB -1.054 41.510 42.510 0.091 0.000 2.490 72 c HN 0.671 nan 8.230 nan 0.000 0.557 73 I N 6.353 126.956 120.570 0.056 0.000 2.418 73 I HA 0.301 4.465 4.170 -0.011 0.000 0.287 73 I C -0.822 175.316 176.117 0.036 0.000 1.008 73 I CA -0.505 60.819 61.300 0.040 0.000 1.104 73 I CB 1.224 39.227 38.000 0.005 0.000 1.264 73 I HN 0.678 nan 8.210 nan 0.000 0.438 74 Y N 7.065 127.299 120.300 -0.110 0.000 2.360 74 Y HA 0.586 5.128 4.550 -0.013 0.000 0.337 74 Y C -0.651 175.143 175.900 -0.177 0.000 1.039 74 Y CA -0.321 57.641 58.100 -0.230 0.000 1.109 74 Y CB 1.404 39.731 38.460 -0.221 0.000 1.201 74 Y HN 0.642 nan 8.280 nan 0.000 0.458 75 N N 2.451 120.603 118.700 -0.914 0.000 2.308 75 N HA 0.411 5.144 4.740 -0.011 0.000 0.283 75 N C -1.735 173.290 175.510 -0.809 0.000 1.105 75 N CA -0.434 52.232 53.050 -0.640 0.000 0.840 75 N CB 1.999 40.275 38.487 -0.351 0.000 1.633 75 N HN 0.706 nan 8.380 nan 0.000 0.476 76 T N -0.859 113.355 114.554 -0.566 0.000 2.885 76 T HA 0.808 5.152 4.350 -0.011 0.000 0.285 76 T C -0.347 174.181 174.700 -0.287 0.000 1.019 76 T CA -0.479 61.320 62.100 -0.501 0.000 1.010 76 T CB 1.791 70.448 68.868 -0.352 0.000 1.022 76 T HN 0.468 nan 8.240 nan 0.000 0.466 77 T N 0.330 114.677 114.554 -0.344 0.000 2.693 77 T HA 0.547 4.890 4.350 -0.011 0.000 0.304 77 T C -2.127 172.458 174.700 -0.192 0.000 1.471 77 T CA -0.672 61.348 62.100 -0.133 0.000 0.993 77 T CB 0.987 69.804 68.868 -0.085 0.000 1.554 77 T HN 0.617 nan 8.240 nan 0.000 0.496 78 Y N 1.073 121.426 120.300 0.088 0.000 2.352 78 Y HA 0.681 5.224 4.550 -0.011 0.000 0.339 78 Y C 0.106 176.033 175.900 0.046 0.000 0.992 78 Y CA -0.825 57.343 58.100 0.114 0.000 1.100 78 Y CB 1.440 39.979 38.460 0.132 0.000 1.192 78 Y HN 0.415 nan 8.280 nan 0.000 0.458 79 L N 3.273 124.567 121.223 0.117 0.000 2.344 79 L HA 0.490 4.823 4.340 -0.011 0.000 0.272 79 L C -0.360 176.525 176.870 0.024 0.000 1.035 79 L CA -1.001 53.846 54.840 0.011 0.000 0.807 79 L CB 1.025 43.018 42.059 -0.109 0.000 1.237 79 L HN 0.630 nan 8.230 nan 0.000 0.442 80 N N 0.401 119.082 118.700 -0.033 0.000 2.466 80 N HA 0.544 5.277 4.740 -0.011 0.000 0.294 80 N C -0.952 174.526 175.510 -0.052 0.000 1.129 80 N CA -0.379 52.660 53.050 -0.018 0.000 0.931 80 N CB 2.442 40.922 38.487 -0.013 0.000 1.193 80 N HN 0.154 nan 8.380 nan 0.000 0.500 81 V N 1.651 121.546 119.914 -0.032 0.000 2.604 81 V HA 0.323 4.436 4.120 -0.011 0.000 0.305 81 V C -0.689 175.399 176.094 -0.010 0.000 1.043 81 V CA -0.704 61.568 62.300 -0.048 0.000 0.888 81 V CB 1.786 33.569 31.823 -0.066 0.000 0.995 81 V HN 0.500 nan 8.190 nan 0.000 0.429 82 Q N 3.172 122.970 119.800 -0.004 0.000 2.571 82 Q HA 0.445 4.778 4.340 -0.011 0.000 0.243 82 Q C 0.847 176.834 176.000 -0.021 0.000 1.055 82 Q CA -0.225 55.578 55.803 0.000 0.000 0.815 82 Q CB 1.106 29.851 28.738 0.012 0.000 1.151 82 Q HN 0.510 nan 8.270 nan 0.000 0.519 83 R N 1.195 121.683 120.500 -0.021 0.000 2.083 83 R HA -0.193 4.141 4.340 -0.011 0.000 0.237 83 R C 1.674 177.964 176.300 -0.018 0.000 1.137 83 R CA 1.767 57.853 56.100 -0.024 0.000 0.951 83 R CB 0.154 30.442 30.300 -0.020 0.000 0.851 83 R HN 0.580 nan 8.270 nan 0.000 0.434 84 E N 0.370 120.560 120.200 -0.016 0.000 2.208 84 E HA -0.135 4.209 4.350 -0.011 0.000 0.193 84 E C 0.883 177.479 176.600 -0.006 0.000 0.988 84 E CA 1.046 57.439 56.400 -0.012 0.000 0.828 84 E CB -0.291 29.400 29.700 -0.014 0.000 0.763 84 E HN 0.241 nan 8.360 nan 0.000 0.478 85 N N 0.951 119.644 118.700 -0.011 0.000 2.463 85 N HA 0.050 4.784 4.740 -0.011 0.000 0.181 85 N C 0.920 176.467 175.510 0.061 0.000 1.078 85 N CA 1.161 54.216 53.050 0.008 0.000 0.902 85 N CB 0.375 38.833 38.487 -0.048 0.000 0.970 85 N HN 0.445 nan 8.380 nan 0.000 0.451 86 G N 0.712 109.529 108.800 0.028 0.000 2.221 86 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.265 86 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.265 86 G C 0.103 175.008 174.900 0.008 0.000 1.041 86 G CA 0.948 46.074 45.100 0.043 0.000 0.807 86 G HN 0.524 nan 8.290 nan 0.000 0.502 87 T N -1.948 112.565 114.554 -0.068 0.000 2.924 87 T HA 0.805 5.149 4.350 -0.011 0.000 0.291 87 T C 0.168 174.819 174.700 -0.081 0.000 1.045 87 T CA -0.462 61.556 62.100 -0.137 0.000 1.015 87 T CB 2.822 71.570 68.868 -0.200 0.000 1.103 87 T HN 1.337 nan 8.240 nan 0.000 0.496 88 I N -0.939 119.568 120.570 -0.105 0.000 2.846 88 I HA 0.893 5.056 4.170 -0.011 0.000 0.307 88 I C -0.580 175.461 176.117 -0.127 0.000 1.053 88 I CA -1.135 60.092 61.300 -0.122 0.000 1.050 88 I CB 2.534 40.412 38.000 -0.203 0.000 1.239 88 I HN 0.914 nan 8.210 nan 0.000 0.439 89 S N 2.879 118.460 115.700 -0.197 0.000 2.588 89 S HA 0.746 5.209 4.470 -0.011 0.000 0.275 89 S C -0.867 173.539 174.600 -0.325 0.000 1.130 89 S CA -0.931 57.032 58.200 -0.396 0.000 0.855 89 S CB 2.361 65.041 63.200 -0.865 0.000 1.116 89 S HN 0.981 nan 8.310 nan 0.000 0.472 90 R N 0.429 120.724 120.500 -0.342 0.000 2.698 90 R HA 0.446 4.779 4.340 -0.011 0.000 0.275 90 R C -1.910 174.236 176.300 -0.257 0.000 1.001 90 R CA -0.746 55.230 56.100 -0.208 0.000 0.896 90 R CB 1.321 31.551 30.300 -0.117 0.000 1.218 90 R HN 0.793 nan 8.270 nan 0.000 0.462 91 Y N 2.116 122.358 120.300 -0.097 0.000 2.436 91 Y HA 0.256 4.799 4.550 -0.012 0.000 0.336 91 Y C -0.079 175.779 175.900 -0.071 0.000 1.049 91 Y CA 0.097 58.161 58.100 -0.060 0.000 1.294 91 Y CB 1.401 39.834 38.460 -0.046 0.000 1.179 91 Y HN 0.128 nan 8.280 nan 0.000 0.520 92 V N 2.678 122.637 119.914 0.076 0.000 2.483 92 V HA 0.437 4.550 4.120 -0.011 0.000 0.297 92 V C 0.504 176.602 176.094 0.007 0.000 1.027 92 V CA -0.676 61.572 62.300 -0.086 0.000 0.855 92 V CB 1.306 32.867 31.823 -0.437 0.000 0.995 92 V HN 0.984 nan 8.190 nan 0.000 0.424 93 G N 3.597 112.389 108.800 -0.013 0.000 2.321 93 G HA2 0.006 3.959 3.960 -0.011 0.000 0.287 93 G HA3 0.006 3.959 3.960 -0.011 0.000 0.287 93 G C 1.226 176.171 174.900 0.075 0.000 1.018 93 G CA 0.916 46.029 45.100 0.022 0.000 0.855 93 G HN 2.378 nan 8.290 nan 0.000 0.507 94 G N -2.520 106.345 108.800 0.109 0.000 2.184 94 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.264 94 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.264 94 G C 0.204 175.260 174.900 0.260 0.000 0.975 94 G CA 1.136 46.319 45.100 0.138 0.000 0.642 94 G HN 1.103 nan 8.290 nan 0.000 0.536 95 Q N 0.139 120.096 119.800 0.262 0.000 2.309 95 Q HA 0.498 4.831 4.340 -0.011 0.000 0.264 95 Q C -0.147 175.883 176.000 0.051 0.000 1.008 95 Q CA -0.660 55.256 55.803 0.188 0.000 0.853 95 Q CB 1.723 30.530 28.738 0.116 0.000 1.314 95 Q HN 0.570 nan 8.270 nan 0.000 0.448 96 E N 2.110 122.148 120.200 -0.270 0.000 2.290 96 E HA 0.078 4.421 4.350 -0.011 0.000 0.277 96 E C -0.776 175.470 176.600 -0.589 0.000 1.035 96 E CA 0.035 55.982 56.400 -0.755 0.000 0.873 96 E CB 0.536 29.665 29.700 -0.952 0.000 1.029 96 E HN 0.378 nan 8.360 nan 0.000 0.419 97 H N 3.710 122.415 119.070 -0.609 0.000 2.524 97 H HA 0.293 4.842 4.556 -0.012 0.000 0.353 97 H C -0.891 174.121 175.328 -0.526 0.000 1.136 97 H CA -0.573 55.271 56.048 -0.340 0.000 1.193 97 H CB 0.962 30.640 29.762 -0.139 0.000 1.558 97 H HN 0.407 nan 8.280 nan 0.000 0.515 98 F N 0.551 120.528 119.950 0.044 0.000 2.522 98 F HA 0.598 5.118 4.527 -0.012 0.000 0.324 98 F C 0.119 175.886 175.800 -0.055 0.000 1.077 98 F CA -0.690 57.276 58.000 -0.057 0.000 0.944 98 F CB 1.933 40.842 39.000 -0.151 0.000 1.175 98 F HN 0.500 nan 8.300 nan 0.000 0.468 99 A N 1.034 123.831 122.820 -0.038 0.000 2.486 99 A HA 0.635 4.948 4.320 -0.011 0.000 0.300 99 A C -1.697 175.697 177.584 -0.316 0.000 1.048 99 A CA -0.710 51.162 52.037 -0.275 0.000 0.696 99 A CB 0.532 19.195 19.000 -0.563 0.000 1.278 99 A HN 0.863 nan 8.150 nan 0.000 0.405 100 H N 0.594 119.546 119.070 -0.198 0.000 2.722 100 H HA 0.376 4.925 4.556 -0.012 0.000 0.328 100 H C -0.085 175.152 175.328 -0.151 0.000 1.067 100 H CA 0.205 56.163 56.048 -0.150 0.000 1.447 100 H CB 1.084 30.757 29.762 -0.147 0.000 1.469 100 H HN 0.570 nan 8.280 nan 0.000 0.544 101 L N 5.222 126.432 121.223 -0.022 0.000 2.281 101 L HA 0.286 4.619 4.340 -0.011 0.000 0.285 101 L C -1.263 175.599 176.870 -0.013 0.000 1.074 101 L CA 0.030 54.835 54.840 -0.059 0.000 0.817 101 L CB 0.126 42.094 42.059 -0.151 0.000 1.168 101 L HN 0.570 nan 8.230 nan 0.000 0.434 102 L N 7.291 128.532 121.223 0.030 0.000 2.401 102 L HA 0.462 4.796 4.340 -0.011 0.000 0.263 102 L C -0.464 176.453 176.870 0.078 0.000 1.004 102 L CA -0.372 54.492 54.840 0.040 0.000 0.881 102 L CB 1.148 43.232 42.059 0.040 0.000 1.219 102 L HN 0.564 nan 8.230 nan 0.000 0.441 103 I N 3.564 124.159 120.570 0.042 0.000 2.441 103 I HA 0.195 4.358 4.170 -0.011 0.000 0.287 103 I C 0.273 176.436 176.117 0.076 0.000 1.049 103 I CA -0.088 61.255 61.300 0.073 0.000 1.381 103 I CB 0.883 38.901 38.000 0.031 0.000 1.409 103 I HN 0.404 nan 8.210 nan 0.000 0.523 104 L N 6.208 127.490 121.223 0.097 0.000 2.454 104 L HA 0.356 4.689 4.340 -0.011 0.000 0.256 104 L C 1.651 178.562 176.870 0.069 0.000 1.136 104 L CA -0.633 54.253 54.840 0.076 0.000 0.804 104 L CB 0.624 42.727 42.059 0.074 0.000 1.181 104 L HN 0.609 nan 8.230 nan 0.000 0.469 105 R N 0.178 120.711 120.500 0.055 0.000 2.134 105 R HA -0.210 4.124 4.340 -0.011 0.000 0.248 105 R C 0.233 176.567 176.300 0.057 0.000 1.143 105 R CA 1.661 57.791 56.100 0.049 0.000 0.957 105 R CB -0.227 30.098 30.300 0.042 0.000 0.867 105 R HN 0.561 nan 8.270 nan 0.000 0.441 106 D N -0.486 119.952 120.400 0.063 0.000 2.336 106 D HA -0.027 4.606 4.640 -0.011 0.000 0.249 106 D C 0.185 176.551 176.300 0.109 0.000 1.213 106 D CA 0.315 54.359 54.000 0.073 0.000 0.870 106 D CB 1.400 42.237 40.800 0.061 0.000 1.076 106 D HN -0.094 nan 8.370 nan 0.000 0.483 107 T N 3.010 117.637 114.554 0.121 0.000 3.228 107 T HA -0.042 4.301 4.350 -0.011 0.000 0.261 107 T C 1.229 176.098 174.700 0.281 0.000 1.171 107 T CA 0.831 63.034 62.100 0.173 0.000 1.056 107 T CB -0.159 68.793 68.868 0.141 0.000 0.938 107 T HN 0.349 nan 8.240 nan 0.000 0.539 108 K N 0.953 121.497 120.400 0.240 0.000 2.404 108 K HA 0.094 4.407 4.320 -0.011 0.000 0.194 108 K C 0.522 177.360 176.600 0.397 0.000 1.023 108 K CA 0.293 56.755 56.287 0.291 0.000 1.094 108 K CB 0.538 33.118 32.500 0.133 0.000 0.841 108 K HN 0.431 nan 8.250 nan 0.000 0.523 109 T N -1.693 113.030 114.554 0.283 0.000 2.916 109 T HA 0.515 4.858 4.350 -0.011 0.000 0.305 109 T C -0.924 173.842 174.700 0.110 0.000 1.119 109 T CA -0.966 61.213 62.100 0.132 0.000 1.008 109 T CB 1.236 70.127 68.868 0.038 0.000 1.129 109 T HN 0.166 nan 8.240 nan 0.000 0.480 110 Y N -0.294 119.985 120.300 -0.035 0.000 2.655 110 Y HA 0.843 5.383 4.550 -0.018 0.000 0.336 110 Y C -1.386 174.547 175.900 0.055 0.000 1.154 110 Y CA -1.720 56.348 58.100 -0.054 0.000 1.055 110 Y CB 1.612 39.952 38.460 -0.200 0.000 1.295 110 Y HN 0.738 nan 8.280 nan 0.000 0.465 111 M N 2.459 122.219 119.600 0.266 0.000 2.644 111 M HA 0.575 5.048 4.480 -0.011 0.000 0.304 111 M C -1.578 174.869 176.300 0.245 0.000 1.215 111 M CA -0.795 54.632 55.300 0.213 0.000 0.871 111 M CB 2.845 35.528 32.600 0.139 0.000 1.740 111 M HN 0.599 nan 8.290 nan 0.000 0.464 112 L N 1.683 123.014 121.223 0.180 0.000 2.325 112 L HA 0.706 5.039 4.340 -0.011 0.000 0.281 112 L C -0.344 176.310 176.870 -0.361 0.000 1.004 112 L CA -0.789 53.970 54.840 -0.135 0.000 0.823 112 L CB 1.762 43.687 42.059 -0.224 0.000 1.236 112 L HN 0.817 nan 8.230 nan 0.000 0.415 113 A N 3.806 126.433 122.820 -0.322 0.000 2.249 113 A HA 0.605 4.918 4.320 -0.011 0.000 0.314 113 A C -0.692 176.654 177.584 -0.396 0.000 1.290 113 A CA -0.298 51.580 52.037 -0.266 0.000 0.893 113 A CB -0.138 18.791 19.000 -0.119 0.000 1.165 113 A HN 0.576 nan 8.150 nan 0.000 0.530 114 F N 2.739 122.690 119.950 0.002 0.000 2.499 114 F HA 0.228 4.749 4.527 -0.011 0.000 0.353 114 F C 0.189 175.862 175.800 -0.211 0.000 1.196 114 F CA -0.376 57.643 58.000 0.031 0.000 1.244 114 F CB 0.669 39.817 39.000 0.247 0.000 1.577 114 F HN 0.648 nan 8.300 nan 0.000 0.614 115 D N -0.133 120.025 120.400 -0.403 0.000 2.740 115 D HA 0.135 4.768 4.640 -0.011 0.000 0.301 115 D C 0.681 176.548 176.300 -0.721 0.000 1.408 115 D CA 0.033 53.162 54.000 -1.452 0.000 0.808 115 D CB -0.312 39.496 40.800 -1.654 0.000 1.128 115 D HN 0.263 nan 8.370 nan 0.000 0.465 116 V N 0.069 119.882 119.914 -0.168 0.000 3.523 116 V HA 0.056 4.170 4.120 -0.011 0.000 0.255 116 V C 1.101 177.316 176.094 0.202 0.000 1.226 116 V CA 0.602 62.924 62.300 0.036 0.000 1.092 116 V CB -0.249 31.573 31.823 -0.003 0.000 0.817 116 V HN 0.384 nan 8.190 nan 0.000 0.458 117 N N -0.079 118.814 118.700 0.323 0.000 2.562 117 N HA 0.081 4.814 4.740 -0.011 0.000 0.299 117 N C -0.366 175.422 175.510 0.464 0.000 1.344 117 N CA -0.486 52.770 53.050 0.344 0.000 0.914 117 N CB -0.407 38.252 38.487 0.287 0.000 1.101 117 N HN -0.016 nan 8.380 nan 0.000 0.527 118 D N 0.201 120.784 120.400 0.304 0.000 2.488 118 D HA 0.012 4.646 4.640 -0.011 0.000 0.238 118 D C 0.747 177.101 176.300 0.091 0.000 1.138 118 D CA 0.196 54.300 54.000 0.173 0.000 0.873 118 D CB 0.481 41.336 40.800 0.092 0.000 1.183 118 D HN 0.438 nan 8.370 nan 0.000 0.458 119 E N 1.536 121.562 120.200 -0.291 0.000 2.209 119 E HA -0.228 4.116 4.350 -0.011 0.000 0.196 119 E C 1.723 178.026 176.600 -0.496 0.000 0.993 119 E CA 1.136 56.947 56.400 -0.982 0.000 0.819 119 E CB -0.183 28.985 29.700 -0.887 0.000 0.745 119 E HN 0.580 nan 8.360 nan 0.000 0.477 120 K N 0.154 120.438 120.400 -0.194 0.000 2.365 120 K HA 0.014 4.327 4.320 -0.011 0.000 0.199 120 K C 0.783 177.389 176.600 0.010 0.000 1.045 120 K CA 1.034 57.269 56.287 -0.088 0.000 0.962 120 K CB 0.129 32.585 32.500 -0.074 0.000 0.759 120 K HN -0.025 nan 8.250 nan 0.000 0.469 121 N N 0.004 118.783 118.700 0.132 0.000 2.230 121 N HA 0.027 4.761 4.740 -0.011 0.000 0.202 121 N C -0.687 175.211 175.510 0.647 0.000 1.119 121 N CA 0.006 53.233 53.050 0.294 0.000 0.851 121 N CB 0.108 38.806 38.487 0.353 0.000 0.990 121 N HN 0.158 nan 8.380 nan 0.000 0.497 122 W N 1.554 123.033 121.300 0.298 0.000 2.137 122 W HA 0.477 5.131 4.660 -0.010 0.000 0.344 122 W C 1.131 177.893 176.519 0.405 0.000 1.286 122 W CA -0.283 57.269 57.345 0.346 0.000 1.240 122 W CB 0.206 29.797 29.460 0.219 0.000 1.141 122 W HN -0.038 nan 8.180 nan 0.000 0.579 123 G N 0.506 109.635 108.800 0.547 0.000 2.550 123 G HA2 0.574 4.527 3.960 -0.011 0.000 0.293 123 G HA3 0.574 4.527 3.960 -0.011 0.000 0.293 123 G C -2.612 172.340 174.900 0.087 0.000 1.402 123 G CA -0.923 44.239 45.100 0.104 0.000 0.784 123 G HN 0.419 nan 8.290 nan 0.000 0.482 124 L N -0.054 121.094 121.223 -0.126 0.000 2.455 124 L HA 0.849 5.182 4.340 -0.011 0.000 0.264 124 L C -0.471 176.501 176.870 0.171 0.000 0.968 124 L CA -0.377 54.520 54.840 0.095 0.000 0.827 124 L CB 2.233 44.338 42.059 0.076 0.000 1.317 124 L HN 0.608 nan 8.230 nan 0.000 0.407 125 S N 2.192 118.040 115.700 0.247 0.000 2.568 125 S HA 0.876 5.339 4.470 -0.011 0.000 0.293 125 S C -1.424 173.076 174.600 -0.167 0.000 1.089 125 S CA -0.562 57.703 58.200 0.109 0.000 0.945 125 S CB 2.238 65.655 63.200 0.361 0.000 1.077 125 S HN 0.601 nan 8.310 nan 0.000 0.485 126 V N 2.834 122.338 119.914 -0.685 0.000 2.876 126 V HA 0.756 4.869 4.120 -0.011 0.000 0.312 126 V C -2.238 173.274 176.094 -0.971 0.000 1.085 126 V CA -0.440 61.418 62.300 -0.737 0.000 0.945 126 V CB 1.616 32.848 31.823 -0.985 0.000 1.017 126 V HN 0.897 nan 8.190 nan 0.000 0.428 127 Y N 3.656 123.706 120.300 -0.417 0.000 2.545 127 Y HA 0.921 5.461 4.550 -0.016 0.000 0.348 127 Y C 0.276 176.000 175.900 -0.292 0.000 1.002 127 Y CA -0.088 57.783 58.100 -0.381 0.000 1.039 127 Y CB 2.400 40.362 38.460 -0.830 0.000 1.271 127 Y HN 0.944 nan 8.280 nan 0.000 0.467 128 A N 0.331 123.245 122.820 0.156 0.000 2.593 128 A HA 0.477 4.790 4.320 -0.011 0.000 0.290 128 A C -0.489 177.347 177.584 0.420 0.000 1.126 128 A CA -0.478 51.707 52.037 0.246 0.000 0.695 128 A CB 0.982 20.000 19.000 0.030 0.000 1.290 128 A HN 0.770 nan 8.150 nan 0.000 0.414 129 D N -0.143 120.401 120.400 0.240 0.000 2.340 129 D HA 0.121 4.754 4.640 -0.011 0.000 0.220 129 D C 0.193 176.470 176.300 -0.037 0.000 1.039 129 D CA 0.716 54.685 54.000 -0.051 0.000 0.866 129 D CB 0.109 40.746 40.800 -0.270 0.000 0.913 129 D HN 0.393 nan 8.370 nan 0.000 0.523 130 K N -0.000 120.296 120.400 -0.174 0.000 2.443 130 K HA 0.317 4.630 4.320 -0.011 0.000 0.251 130 K C -2.173 173.812 176.600 -1.025 0.000 0.972 130 K CA -1.929 53.944 56.287 -0.691 0.000 0.833 130 K CB 3.021 35.249 32.500 -0.452 0.000 1.317 130 K HN -0.323 nan 8.250 nan 0.000 0.441 131 P HA -0.067 nan 4.420 nan 0.000 0.229 131 P C -0.702 176.223 177.300 -0.625 0.000 1.160 131 P CA 0.983 63.245 63.100 -1.398 0.000 0.777 131 P CB 0.560 30.915 31.700 -2.243 0.000 0.814 132 E N -0.042 119.851 120.200 -0.512 0.000 2.227 132 E HA 0.446 4.789 4.350 -0.011 0.000 0.268 132 E C -0.112 176.365 176.600 -0.204 0.000 0.907 132 E CA -0.524 55.714 56.400 -0.269 0.000 0.786 132 E CB 2.111 31.686 29.700 -0.208 0.000 1.191 132 E HN -0.007 nan 8.360 nan 0.000 0.411 133 T N -1.695 112.782 114.554 -0.129 0.000 2.865 133 T HA 0.520 4.863 4.350 -0.011 0.000 0.294 133 T C 0.029 174.699 174.700 -0.050 0.000 1.119 133 T CA -0.883 61.162 62.100 -0.091 0.000 1.007 133 T CB 1.545 70.363 68.868 -0.084 0.000 1.225 133 T HN 0.456 nan 8.240 nan 0.000 0.515 134 T N -1.127 113.411 114.554 -0.026 0.000 2.927 134 T HA 0.458 4.801 4.350 -0.011 0.000 0.281 134 T C 1.106 175.839 174.700 0.055 0.000 0.998 134 T CA -0.963 61.141 62.100 0.005 0.000 1.019 134 T CB 1.431 70.302 68.868 0.004 0.000 1.061 134 T HN 0.684 nan 8.240 nan 0.000 0.518 135 K N -0.068 120.388 120.400 0.092 0.000 2.152 135 K HA -0.142 4.171 4.320 -0.011 0.000 0.206 135 K C 2.074 178.794 176.600 0.199 0.000 1.048 135 K CA 1.150 57.559 56.287 0.204 0.000 0.933 135 K CB -0.091 32.502 32.500 0.156 0.000 0.721 135 K HN 0.729 nan 8.250 nan 0.000 0.447 136 E N 0.943 121.209 120.200 0.110 0.000 2.106 136 E HA -0.212 4.131 4.350 -0.011 0.000 0.192 136 E C 1.787 178.431 176.600 0.073 0.000 0.984 136 E CA 1.169 57.623 56.400 0.090 0.000 0.806 136 E CB 0.113 29.846 29.700 0.055 0.000 0.750 136 E HN 0.336 nan 8.360 nan 0.000 0.458 137 Q N -0.208 119.619 119.800 0.046 0.000 2.291 137 Q HA -0.024 4.309 4.340 -0.011 0.000 0.205 137 Q C 1.837 177.842 176.000 0.008 0.000 0.970 137 Q CA 0.666 56.481 55.803 0.019 0.000 0.876 137 Q CB 0.135 28.869 28.738 -0.007 0.000 0.935 137 Q HN 0.273 nan 8.270 nan 0.000 0.455 138 L N -1.026 120.208 121.223 0.018 0.000 2.628 138 L HA 0.206 4.539 4.340 -0.011 0.000 0.229 138 L C 1.859 178.728 176.870 -0.002 0.000 1.137 138 L CA 0.090 54.883 54.840 -0.079 0.000 0.909 138 L CB -0.090 41.811 42.059 -0.265 0.000 1.137 138 L HN 0.276 nan 8.230 nan 0.000 0.470 139 G N 0.737 109.611 108.800 0.123 0.000 2.513 139 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.219 139 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.219 139 G C 1.363 176.342 174.900 0.131 0.000 1.160 139 G CA 0.862 46.067 45.100 0.176 0.000 0.767 139 G HN 0.399 nan 8.290 nan 0.000 0.571 140 E N -0.630 119.624 120.200 0.089 0.000 2.106 140 E HA -0.035 4.308 4.350 -0.011 0.000 0.192 140 E C 2.001 178.655 176.600 0.090 0.000 0.984 140 E CA 0.629 57.076 56.400 0.079 0.000 0.806 140 E CB -0.249 29.492 29.700 0.068 0.000 0.750 140 E HN 0.529 nan 8.360 nan 0.000 0.458 141 F N 0.102 119.984 119.950 -0.114 0.000 2.075 141 F HA -0.282 4.240 4.527 -0.009 0.000 0.297 141 F C 1.780 177.513 175.800 -0.112 0.000 1.113 141 F CA 1.538 59.431 58.000 -0.178 0.000 1.218 141 F CB -0.183 38.609 39.000 -0.347 0.000 0.984 141 F HN 0.045 nan 8.300 nan 0.000 0.472 142 Y N 0.529 120.818 120.300 -0.019 0.000 2.274 142 Y HA -0.196 4.348 4.550 -0.010 0.000 0.290 142 Y C 2.441 178.270 175.900 -0.117 0.000 1.145 142 Y CA 1.201 59.213 58.100 -0.147 0.000 1.203 142 Y CB -0.437 38.025 38.460 0.003 0.000 0.984 142 Y HN 0.182 nan 8.280 nan 0.000 0.533 143 E N 0.237 120.494 120.200 0.094 0.000 2.047 143 E HA -0.212 4.131 4.350 -0.011 0.000 0.191 143 E C 2.451 179.051 176.600 0.000 0.000 0.987 143 E CA 0.874 57.301 56.400 0.046 0.000 0.799 143 E CB -0.237 29.493 29.700 0.050 0.000 0.752 143 E HN 0.472 nan 8.360 nan 0.000 0.449 144 A N 1.324 124.127 122.820 -0.029 0.000 1.902 144 A HA -0.160 4.153 4.320 -0.011 0.000 0.217 144 A C 2.203 179.739 177.584 -0.081 0.000 1.181 144 A CA 1.012 53.022 52.037 -0.045 0.000 0.623 144 A CB -0.634 18.342 19.000 -0.039 0.000 0.818 144 A HN 0.131 nan 8.150 nan 0.000 0.443 145 L N -0.564 120.546 121.223 -0.188 0.000 2.046 145 L HA -0.210 4.123 4.340 -0.011 0.000 0.208 145 L C 2.458 179.291 176.870 -0.062 0.000 1.077 145 L CA 1.799 56.534 54.840 -0.175 0.000 0.747 145 L CB -0.571 41.310 42.059 -0.297 0.000 0.896 145 L HN 0.475 nan 8.230 nan 0.000 0.432 146 D N -0.651 119.727 120.400 -0.036 0.000 2.097 146 D HA -0.231 4.403 4.640 -0.011 0.000 0.195 146 D C 2.287 178.590 176.300 0.004 0.000 0.989 146 D CA 1.308 55.303 54.000 -0.008 0.000 0.827 146 D CB -0.206 40.596 40.800 0.003 0.000 0.966 146 D HN 0.316 nan 8.370 nan 0.000 0.456 147 c N -0.211 118.394 118.600 0.008 0.000 2.422 147 c HA 0.046 4.609 4.570 -0.011 0.000 0.279 147 c C 2.579 176.697 174.090 0.047 0.000 1.305 147 c CA 0.350 56.694 56.329 0.025 0.000 1.757 147 c CB -1.404 41.122 42.510 0.026 0.000 1.962 147 c HN 0.419 nan 8.230 nan 0.000 0.499 148 L N 0.229 121.485 121.223 0.055 0.000 2.610 148 L HA 0.124 4.457 4.340 -0.011 0.000 0.232 148 L C 1.210 178.122 176.870 0.069 0.000 1.149 148 L CA 0.555 55.458 54.840 0.104 0.000 0.872 148 L CB -0.367 41.773 42.059 0.134 0.000 0.992 148 L HN 0.338 nan 8.230 nan 0.000 0.447 149 R N 0.197 120.718 120.500 0.034 0.000 3.423 149 R HA -0.159 4.174 4.340 -0.011 0.000 0.271 149 R C -0.452 175.861 176.300 0.023 0.000 1.093 149 R CA 0.496 56.608 56.100 0.020 0.000 0.730 149 R CB -2.376 27.933 30.300 0.015 0.000 1.190 149 R HN 0.318 nan 8.270 nan 0.000 0.437 150 I N 2.104 122.685 120.570 0.018 0.000 2.312 150 I HA 0.279 4.442 4.170 -0.011 0.000 0.290 150 I C -1.660 174.458 176.117 0.003 0.000 1.008 150 I CA -2.335 58.977 61.300 0.020 0.000 1.226 150 I CB 1.360 39.368 38.000 0.013 0.000 1.371 150 I HN -0.193 nan 8.210 nan 0.000 0.468 151 P HA 0.145 nan 4.420 nan 0.000 0.271 151 P C 0.174 177.486 177.300 0.020 0.000 1.218 151 P CA -0.409 62.699 63.100 0.013 0.000 0.780 151 P CB 0.935 32.648 31.700 0.022 0.000 0.901 152 K N 0.874 121.283 120.400 0.015 0.000 2.160 152 K HA -0.146 4.167 4.320 -0.011 0.000 0.206 152 K C 1.908 178.564 176.600 0.094 0.000 1.047 152 K CA 2.079 58.394 56.287 0.046 0.000 0.930 152 K CB -0.384 32.100 32.500 -0.027 0.000 0.720 152 K HN 0.567 nan 8.250 nan 0.000 0.450 153 S N 0.682 116.423 115.700 0.068 0.000 2.507 153 S HA -0.096 4.367 4.470 -0.011 0.000 0.235 153 S C 1.038 175.695 174.600 0.095 0.000 0.988 153 S CA 1.052 59.302 58.200 0.084 0.000 0.944 153 S CB 0.024 63.257 63.200 0.054 0.000 0.762 153 S HN 0.148 nan 8.310 nan 0.000 0.526 154 D N 1.210 121.661 120.400 0.085 0.000 2.339 154 D HA 0.213 4.846 4.640 -0.011 0.000 0.217 154 D C 0.051 176.409 176.300 0.096 0.000 1.050 154 D CA 0.040 54.096 54.000 0.093 0.000 0.856 154 D CB 0.261 41.113 40.800 0.088 0.000 0.922 154 D HN 0.263 nan 8.370 nan 0.000 0.518 155 V N 1.419 121.385 119.914 0.086 0.000 2.637 155 V HA 0.058 4.171 4.120 -0.011 0.000 0.296 155 V C 0.506 176.567 176.094 -0.056 0.000 1.046 155 V CA -0.264 62.029 62.300 -0.012 0.000 1.066 155 V CB 1.714 33.496 31.823 -0.068 0.000 0.968 155 V HN -0.177 nan 8.190 nan 0.000 0.483 156 V N 5.983 125.832 119.914 -0.109 0.000 2.370 156 V HA 0.428 4.541 4.120 -0.011 0.000 0.283 156 V C -0.708 175.254 176.094 -0.220 0.000 1.023 156 V CA -0.716 61.564 62.300 -0.033 0.000 0.857 156 V CB 1.021 32.898 31.823 0.090 0.000 0.985 156 V HN 0.694 nan 8.190 nan 0.000 0.443 157 Y N 1.872 122.178 120.300 0.010 0.000 2.387 157 Y HA 0.537 5.079 4.550 -0.014 0.000 0.330 157 Y C 1.174 177.025 175.900 -0.081 0.000 1.133 157 Y CA -0.789 57.266 58.100 -0.074 0.000 1.152 157 Y CB 1.526 39.970 38.460 -0.026 0.000 1.215 157 Y HN 0.734 nan 8.280 nan 0.000 0.466 158 T N -1.594 112.950 114.554 -0.017 0.000 2.868 158 T HA 0.183 4.527 4.350 -0.011 0.000 0.292 158 T C -0.623 174.154 174.700 0.129 0.000 1.028 158 T CA -0.702 61.419 62.100 0.036 0.000 1.059 158 T CB 1.059 69.925 68.868 -0.002 0.000 0.991 158 T HN 0.541 nan 8.240 nan 0.000 0.531 159 D N 0.830 121.318 120.400 0.147 0.000 2.454 159 D HA 0.117 4.751 4.640 -0.011 0.000 0.247 159 D C 0.391 176.803 176.300 0.185 0.000 1.129 159 D CA -0.936 53.148 54.000 0.141 0.000 0.877 159 D CB 0.354 41.206 40.800 0.085 0.000 1.082 159 D HN 0.777 nan 8.370 nan 0.000 0.537 160 W N 4.275 125.592 121.300 0.028 0.000 2.364 160 W HA -0.149 4.512 4.660 0.002 0.000 0.281 160 W C 0.881 177.424 176.519 0.040 0.000 1.219 160 W CA 0.609 57.979 57.345 0.042 0.000 1.220 160 W CB 0.426 29.873 29.460 -0.021 0.000 1.127 160 W HN 0.393 nan 8.180 nan 0.000 0.556 161 K N 0.071 120.441 120.400 -0.050 0.000 2.283 161 K HA -0.146 4.167 4.320 -0.011 0.000 0.202 161 K C 1.740 178.230 176.600 -0.183 0.000 1.048 161 K CA 0.858 57.060 56.287 -0.142 0.000 0.948 161 K CB -0.084 32.394 32.500 -0.037 0.000 0.742 161 K HN -0.085 nan 8.250 nan 0.000 0.458 162 K N 1.189 121.510 120.400 -0.131 0.000 2.459 162 K HA -0.027 4.287 4.320 -0.011 0.000 0.193 162 K C -0.036 176.467 176.600 -0.162 0.000 1.030 162 K CA 0.248 56.472 56.287 -0.104 0.000 1.026 162 K CB -0.284 32.203 32.500 -0.022 0.000 0.809 162 K HN 0.196 nan 8.250 nan 0.000 0.504 163 D N 1.377 121.563 120.400 -0.356 0.000 2.525 163 D HA -0.082 4.551 4.640 -0.011 0.000 0.235 163 D C 0.680 176.852 176.300 -0.213 0.000 1.137 163 D CA 0.643 54.423 54.000 -0.367 0.000 0.868 163 D CB 0.727 40.936 40.800 -0.986 0.000 1.180 163 D HN -0.236 nan 8.370 nan 0.000 0.465 164 K N 2.787 123.146 120.400 -0.068 0.000 2.402 164 K HA 0.133 4.446 4.320 -0.011 0.000 0.204 164 K C 0.600 177.231 176.600 0.052 0.000 1.056 164 K CA -0.042 56.236 56.287 -0.016 0.000 1.069 164 K CB 0.260 32.759 32.500 -0.000 0.000 0.888 164 K HN 0.460 nan 8.250 nan 0.000 0.546 165 c N 0.723 119.408 118.600 0.142 0.000 2.912 165 c HA 0.152 4.715 4.570 -0.011 0.000 0.274 165 c C 2.324 176.613 174.090 0.332 0.000 1.248 165 c CA -0.217 56.252 56.329 0.233 0.000 1.694 165 c CB -0.008 42.617 42.510 0.191 0.000 2.024 165 c HN 0.534 nan 8.230 nan 0.000 0.605 166 E N 1.839 122.227 120.200 0.313 0.000 2.130 166 E HA -0.210 4.133 4.350 -0.011 0.000 0.196 166 E C -0.841 175.809 176.600 0.083 0.000 0.998 166 E CA 1.628 58.143 56.400 0.191 0.000 0.806 166 E CB -0.362 29.403 29.700 0.108 0.000 0.738 166 E HN 0.467 nan 8.360 nan 0.000 0.459 167 P HA -0.155 nan 4.420 nan 0.000 0.216 167 P C 1.428 178.725 177.300 -0.004 0.000 1.153 167 P CA 0.817 63.928 63.100 0.017 0.000 0.848 167 P CB -0.024 31.681 31.700 0.008 0.000 0.787 168 L N 0.469 121.689 121.223 -0.005 0.000 2.017 168 L HA -0.159 4.174 4.340 -0.011 0.000 0.208 168 L C 2.326 179.096 176.870 -0.166 0.000 1.073 168 L CA 1.945 56.720 54.840 -0.109 0.000 0.745 168 L CB -1.322 40.691 42.059 -0.076 0.000 0.894 168 L HN -0.047 nan 8.230 nan 0.000 0.432 169 E N -0.269 119.894 120.200 -0.062 0.000 2.077 169 E HA -0.326 4.017 4.350 -0.011 0.000 0.193 169 E C 2.256 178.851 176.600 -0.009 0.000 0.989 169 E CA 1.549 57.884 56.400 -0.109 0.000 0.800 169 E CB -0.223 29.392 29.700 -0.141 0.000 0.746 169 E HN 0.585 nan 8.360 nan 0.000 0.452 170 K N 0.513 120.907 120.400 -0.010 0.000 2.057 170 K HA -0.250 4.063 4.320 -0.011 0.000 0.207 170 K C 2.337 178.947 176.600 0.017 0.000 1.049 170 K CA 1.740 58.030 56.287 0.004 0.000 0.931 170 K CB -0.125 32.376 32.500 0.002 0.000 0.714 170 K HN 0.167 nan 8.250 nan 0.000 0.440 171 Q N -0.165 119.636 119.800 0.002 0.000 2.046 171 Q HA -0.183 4.150 4.340 -0.011 0.000 0.200 171 Q C 1.868 177.923 176.000 0.091 0.000 0.975 171 Q CA 1.575 57.391 55.803 0.021 0.000 0.836 171 Q CB -0.126 28.604 28.738 -0.013 0.000 0.896 171 Q HN 0.600 nan 8.270 nan 0.000 0.428 172 H N -0.147 118.929 119.070 0.010 0.000 2.357 172 H HA -0.164 4.385 4.556 -0.013 0.000 0.296 172 H C 1.922 177.247 175.328 -0.006 0.000 1.108 172 H CA 1.472 57.518 56.048 -0.004 0.000 1.273 172 H CB 0.257 30.033 29.762 0.023 0.000 1.367 172 H HN 0.417 nan 8.280 nan 0.000 0.498 173 E N 0.677 120.953 120.200 0.127 0.000 2.107 173 E HA -0.104 4.239 4.350 -0.011 0.000 0.191 173 E C 1.884 178.508 176.600 0.040 0.000 0.982 173 E CA 0.539 56.973 56.400 0.056 0.000 0.809 173 E CB 0.107 29.830 29.700 0.037 0.000 0.756 173 E HN 0.407 nan 8.360 nan 0.000 0.459 174 K N 0.708 121.132 120.400 0.041 0.000 2.442 174 K HA -0.051 4.262 4.320 -0.011 0.000 0.198 174 K C 0.557 177.174 176.600 0.028 0.000 1.044 174 K CA 0.613 56.917 56.287 0.028 0.000 0.948 174 K CB 0.079 32.593 32.500 0.023 0.000 0.762 174 K HN 0.171 nan 8.250 nan 0.000 0.472 175 E N 0.000 120.221 120.200 0.036 0.000 2.725 175 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 175 E CA 0.000 56.417 56.400 0.028 0.000 0.976 175 E CB 0.000 29.724 29.700 0.040 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440