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 2zd7_1_B DATA FIRST_RESID 10 DATA SEQUENCE EHAKAFLGLA KCEEEVDAIE REVELYRLNK MKPVYEKRDA YIDEIAEFWK DATA SEQUENCE IVLSQHVSFA NYIRASDFKY IDTIDKIKVE WLALESEMYD TRDFSITFHF DATA SEQUENCE HGIEGDFKEQ QVTKVFQIKK XXXXXXDGIL TSEPVPIEWP QSYDSINPDL DATA SEQUENCE IKDKRSPEGK KKYRQGMKTI FGWFRWTGLK PGKEFPHGDS LASLFSEEIY DATA SEQUENCE PFCVKYYAEA QRDLEDEE 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.336 176.600 -0.440 0.000 1.382 10 E CA 0.000 56.190 56.400 -0.351 0.000 0.976 10 E CB 0.000 29.399 29.700 -0.501 0.000 0.812 11 H N -2.195 116.665 119.070 -0.351 0.000 3.631 11 H HA -0.247 4.308 4.556 -0.001 0.000 0.202 11 H C 1.224 176.053 175.328 -0.831 0.000 1.029 11 H CA 1.351 57.028 56.048 -0.618 0.000 1.208 11 H CB -1.969 27.255 29.762 -0.897 0.000 1.124 11 H HN 0.709 nan 8.280 nan 0.000 0.329 12 A N 0.895 123.475 122.820 -0.401 0.000 1.883 12 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 12 A C 2.415 179.959 177.584 -0.066 0.000 1.186 12 A CA 2.292 54.208 52.037 -0.201 0.000 0.624 12 A CB -0.498 18.455 19.000 -0.078 0.000 0.822 12 A HN 0.484 nan 8.150 nan 0.000 0.444 13 K N -0.475 119.887 120.400 -0.062 0.000 2.063 13 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 13 K C 2.175 178.794 176.600 0.032 0.000 1.048 13 K CA 1.314 57.598 56.287 -0.004 0.000 0.928 13 K CB -0.340 32.153 32.500 -0.012 0.000 0.713 13 K HN 0.387 nan 8.250 nan 0.000 0.442 14 A N 0.785 123.613 122.820 0.013 0.000 1.902 14 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 14 A C 2.026 179.748 177.584 0.230 0.000 1.181 14 A CA 1.226 53.315 52.037 0.085 0.000 0.623 14 A CB -0.869 18.168 19.000 0.061 0.000 0.818 14 A HN 0.411 nan 8.150 nan 0.000 0.443 15 F N -0.491 119.484 119.950 0.041 0.000 2.095 15 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 15 F C 2.322 178.136 175.800 0.024 0.000 1.104 15 F CA 1.096 59.114 58.000 0.029 0.000 1.232 15 F CB -0.238 38.787 39.000 0.041 0.000 0.987 15 F HN 0.268 nan 8.300 nan 0.000 0.475 16 L N 0.360 121.720 121.223 0.229 0.000 2.046 16 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 16 L C 2.507 179.434 176.870 0.096 0.000 1.077 16 L CA 1.728 56.646 54.840 0.129 0.000 0.747 16 L CB -0.898 41.216 42.059 0.091 0.000 0.896 16 L HN 0.122 nan 8.230 nan 0.000 0.432 17 G N -0.008 108.849 108.800 0.096 0.000 2.418 17 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 17 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 17 G C 1.538 176.477 174.900 0.066 0.000 1.158 17 G CA 0.900 46.041 45.100 0.069 0.000 0.771 17 G HN 0.384 nan 8.290 nan 0.000 0.545 18 L N 0.609 121.884 121.223 0.086 0.000 2.083 18 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 18 L C 3.396 180.288 176.870 0.036 0.000 1.083 18 L CA 0.902 55.777 54.840 0.058 0.000 0.752 18 L CB -0.374 41.723 42.059 0.063 0.000 0.899 18 L HN 0.313 nan 8.230 nan 0.000 0.433 19 A N 0.140 122.986 122.820 0.044 0.000 1.902 19 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 19 A C 2.330 179.931 177.584 0.028 0.000 1.181 19 A CA 1.556 53.610 52.037 0.028 0.000 0.623 19 A CB -0.304 18.718 19.000 0.037 0.000 0.818 19 A HN 0.305 nan 8.150 nan 0.000 0.443 20 K N -0.855 119.566 120.400 0.035 0.000 2.097 20 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 20 K C 2.063 178.677 176.600 0.025 0.000 1.050 20 K CA 1.325 57.630 56.287 0.029 0.000 0.938 20 K CB -0.428 32.091 32.500 0.031 0.000 0.718 20 K HN 0.560 nan 8.250 nan 0.000 0.442 21 C N 1.428 120.743 119.300 0.025 0.000 2.446 21 C HA -0.039 4.421 4.460 -0.001 0.000 0.277 21 C C 2.447 177.448 174.990 0.017 0.000 1.275 21 C CA 0.559 59.590 59.018 0.020 0.000 1.727 21 C CB -0.524 27.229 27.740 0.021 0.000 2.010 21 C HN 0.451 nan 8.230 nan 0.000 0.486 22 E N 0.946 121.155 120.200 0.016 0.000 2.153 22 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 22 E C 1.974 178.585 176.600 0.017 0.000 0.988 22 E CA 1.045 57.453 56.400 0.013 0.000 0.811 22 E CB -0.437 29.268 29.700 0.008 0.000 0.746 22 E HN 0.701 nan 8.360 nan 0.000 0.466 23 E N 0.652 120.864 120.200 0.019 0.000 2.106 23 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 23 E C 1.994 178.607 176.600 0.021 0.000 0.984 23 E CA 0.682 57.095 56.400 0.021 0.000 0.806 23 E CB -0.047 29.666 29.700 0.022 0.000 0.750 23 E HN 0.350 nan 8.360 nan 0.000 0.458 24 E N 0.442 120.653 120.200 0.018 0.000 2.110 24 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 24 E C 2.197 178.807 176.600 0.016 0.000 0.988 24 E CA 0.869 57.278 56.400 0.016 0.000 0.804 24 E CB 0.114 29.822 29.700 0.013 0.000 0.745 24 E HN 0.069 nan 8.360 nan 0.000 0.458 25 V N 1.923 121.847 119.914 0.016 0.000 2.358 25 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 25 V C 1.695 177.802 176.094 0.022 0.000 1.047 25 V CA 1.890 64.200 62.300 0.017 0.000 1.035 25 V CB -0.409 31.424 31.823 0.016 0.000 0.658 25 V HN 0.195 nan 8.190 nan 0.000 0.452 26 D N 0.609 121.024 120.400 0.025 0.000 2.123 26 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 26 D C 2.226 178.546 176.300 0.033 0.000 0.992 26 D CA 1.714 55.733 54.000 0.032 0.000 0.833 26 D CB -0.369 40.451 40.800 0.034 0.000 0.954 26 D HN 0.448 nan 8.370 nan 0.000 0.455 27 A N 0.683 123.520 122.820 0.028 0.000 1.902 27 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 27 A C 2.396 179.994 177.584 0.023 0.000 1.181 27 A CA 0.885 52.938 52.037 0.027 0.000 0.623 27 A CB -0.686 18.326 19.000 0.021 0.000 0.818 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 I N -0.476 120.105 120.570 0.018 0.000 2.252 28 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 28 I C 2.424 178.554 176.117 0.022 0.000 1.102 28 I CA 1.131 62.438 61.300 0.012 0.000 1.385 28 I CB -0.324 37.680 38.000 0.007 0.000 1.064 28 I HN 0.279 nan 8.210 nan 0.000 0.414 29 E N 0.612 120.829 120.200 0.029 0.000 2.118 29 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 29 E C 2.115 178.743 176.600 0.047 0.000 0.992 29 E CA 1.206 57.629 56.400 0.039 0.000 0.804 29 E CB -0.327 29.398 29.700 0.042 0.000 0.741 29 E HN 0.377 nan 8.360 nan 0.000 0.458 30 R N 1.554 122.083 120.500 0.048 0.000 2.070 30 R HA -0.127 4.212 4.340 -0.001 0.000 0.233 30 R C 2.011 178.345 176.300 0.057 0.000 1.137 30 R CA 1.929 58.064 56.100 0.058 0.000 0.945 30 R CB -0.327 30.007 30.300 0.057 0.000 0.845 30 R HN 0.133 nan 8.270 nan 0.000 0.430 31 E N -0.331 119.895 120.200 0.044 0.000 2.085 31 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 31 E C 1.983 178.619 176.600 0.060 0.000 0.994 31 E CA 1.617 58.040 56.400 0.039 0.000 0.801 31 E CB -0.070 29.633 29.700 0.004 0.000 0.743 31 E HN 0.176 nan 8.360 nan 0.000 0.453 32 V N 1.307 121.253 119.914 0.054 0.000 2.343 32 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 32 V C 2.355 178.520 176.094 0.118 0.000 1.051 32 V CA 2.034 64.391 62.300 0.094 0.000 1.036 32 V CB -0.405 31.457 31.823 0.065 0.000 0.654 32 V HN 0.209 nan 8.190 nan 0.000 0.451 33 E N 0.359 120.601 120.200 0.070 0.000 2.072 33 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 33 E C 2.046 178.658 176.600 0.019 0.000 0.985 33 E CA 1.349 57.768 56.400 0.031 0.000 0.801 33 E CB -0.420 29.297 29.700 0.028 0.000 0.750 33 E HN 0.528 nan 8.360 nan 0.000 0.452 34 L N -0.287 120.974 121.223 0.064 0.000 2.083 34 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 34 L C 2.248 179.177 176.870 0.098 0.000 1.083 34 L CA 1.311 56.194 54.840 0.071 0.000 0.752 34 L CB -0.415 41.700 42.059 0.092 0.000 0.899 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 Y N 0.584 120.872 120.300 -0.020 0.000 2.200 35 Y HA -0.260 4.290 4.550 -0.001 0.000 0.290 35 Y C 2.795 178.667 175.900 -0.047 0.000 1.137 35 Y CA 1.622 59.708 58.100 -0.024 0.000 1.163 35 Y CB -0.272 38.178 38.460 -0.017 0.000 0.988 35 Y HN 0.007 nan 8.280 nan 0.000 0.518 36 R N -0.010 120.448 120.500 -0.069 0.000 2.075 36 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 36 R C 2.227 178.386 176.300 -0.235 0.000 1.126 36 R CA 1.735 57.713 56.100 -0.204 0.000 0.963 36 R CB -0.448 29.779 30.300 -0.121 0.000 0.858 36 R HN 0.445 nan 8.270 nan 0.000 0.435 37 L N 0.838 121.938 121.223 -0.204 0.000 2.083 37 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 37 L C 2.220 179.015 176.870 -0.124 0.000 1.083 37 L CA 1.057 55.749 54.840 -0.247 0.000 0.752 37 L CB -0.560 41.350 42.059 -0.248 0.000 0.899 37 L HN 0.293 nan 8.230 nan 0.000 0.433 38 N N 0.298 118.946 118.700 -0.087 0.000 2.142 38 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 38 N C 1.818 177.265 175.510 -0.105 0.000 1.023 38 N CA 1.222 54.243 53.050 -0.049 0.000 0.852 38 N CB 0.001 38.483 38.487 -0.009 0.000 0.998 38 N HN 0.350 nan 8.380 nan 0.000 0.424 39 K N 0.145 120.416 120.400 -0.215 0.000 2.097 39 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 39 K C 1.889 178.363 176.600 -0.210 0.000 1.050 39 K CA 0.763 56.903 56.287 -0.244 0.000 0.938 39 K CB 0.050 32.315 32.500 -0.391 0.000 0.718 39 K HN 0.108 nan 8.250 nan 0.000 0.442 40 M N 0.797 120.253 119.600 -0.240 0.000 2.349 40 M HA -0.087 4.393 4.480 -0.001 0.000 0.266 40 M C 1.985 178.179 176.300 -0.176 0.000 1.076 40 M CA 1.177 56.275 55.300 -0.337 0.000 1.126 40 M CB -0.507 31.796 32.600 -0.494 0.000 1.392 40 M HN 0.072 nan 8.290 nan 0.000 0.440 41 K N 0.892 121.301 120.400 0.016 0.000 2.034 41 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 41 K C -0.938 175.736 176.600 0.123 0.000 1.051 41 K CA 1.921 58.308 56.287 0.168 0.000 0.931 41 K CB -0.927 31.651 32.500 0.130 0.000 0.715 41 K HN 0.124 nan 8.250 nan 0.000 0.446 42 P HA -0.124 nan 4.420 nan 0.000 0.217 42 P C 1.321 178.627 177.300 0.010 0.000 1.150 42 P CA 1.026 64.137 63.100 0.019 0.000 0.832 42 P CB 0.104 31.797 31.700 -0.012 0.000 0.787 43 V N -1.808 118.077 119.914 -0.049 0.000 2.427 43 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 43 V C 2.145 178.238 176.094 -0.001 0.000 1.051 43 V CA 1.664 63.918 62.300 -0.077 0.000 1.048 43 V CB -1.452 30.253 31.823 -0.196 0.000 0.666 43 V HN 0.022 nan 8.190 nan 0.000 0.456 44 Y N 1.146 121.474 120.300 0.046 0.000 2.200 44 Y HA -0.153 4.396 4.550 -0.001 0.000 0.290 44 Y C 2.573 178.522 175.900 0.081 0.000 1.137 44 Y CA 1.182 59.335 58.100 0.088 0.000 1.163 44 Y CB -0.610 37.988 38.460 0.230 0.000 0.988 44 Y HN 0.383 nan 8.280 nan 0.000 0.518 45 E N 0.049 120.387 120.200 0.231 0.000 2.058 45 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 45 E C 2.178 178.798 176.600 0.033 0.000 0.997 45 E CA 1.431 57.901 56.400 0.117 0.000 0.801 45 E CB -0.203 29.541 29.700 0.074 0.000 0.746 45 E HN 0.354 nan 8.360 nan 0.000 0.450 46 K N 1.267 121.674 120.400 0.012 0.000 2.026 46 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 46 K C 2.347 178.913 176.600 -0.058 0.000 1.048 46 K CA 1.149 57.397 56.287 -0.066 0.000 0.929 46 K CB -0.018 32.478 32.500 -0.008 0.000 0.713 46 K HN -0.068 nan 8.250 nan 0.000 0.439 47 R N 0.546 121.092 120.500 0.076 0.000 2.073 47 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 47 R C 1.454 177.776 176.300 0.037 0.000 1.134 47 R CA 2.180 58.356 56.100 0.127 0.000 0.952 47 R CB -0.226 30.142 30.300 0.113 0.000 0.850 47 R HN 0.251 nan 8.270 nan 0.000 0.433 48 D N 0.257 120.678 120.400 0.035 0.000 2.178 48 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 48 D C 1.669 177.933 176.300 -0.061 0.000 0.980 48 D CA 1.322 55.328 54.000 0.009 0.000 0.842 48 D CB -0.220 40.650 40.800 0.116 0.000 0.948 48 D HN 0.383 nan 8.370 nan 0.000 0.472 49 A N -0.101 122.648 122.820 -0.118 0.000 1.933 49 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 49 A C 2.006 179.465 177.584 -0.209 0.000 1.175 49 A CA 1.074 52.993 52.037 -0.196 0.000 0.628 49 A CB -0.974 17.842 19.000 -0.307 0.000 0.814 49 A HN 0.322 nan 8.150 nan 0.000 0.444 50 Y N -0.467 119.759 120.300 -0.123 0.000 2.263 50 Y HA -0.067 4.484 4.550 0.000 0.000 0.292 50 Y C 2.254 177.991 175.900 -0.270 0.000 1.130 50 Y CA 0.917 58.919 58.100 -0.163 0.000 1.179 50 Y CB -0.209 38.158 38.460 -0.156 0.000 0.998 50 Y HN 0.187 nan 8.280 nan 0.000 0.532 51 I N 0.138 120.569 120.570 -0.231 0.000 2.264 51 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 51 I C 1.469 177.361 176.117 -0.375 0.000 1.111 51 I CA 1.320 62.250 61.300 -0.618 0.000 1.382 51 I CB -0.360 37.138 38.000 -0.837 0.000 1.060 51 I HN 0.250 nan 8.210 nan 0.000 0.418 52 D N 0.770 121.070 120.400 -0.167 0.000 2.351 52 D HA -0.163 4.477 4.640 -0.001 0.000 0.216 52 D C 1.668 177.935 176.300 -0.054 0.000 0.968 52 D CA 1.012 54.974 54.000 -0.064 0.000 0.899 52 D CB -0.133 40.646 40.800 -0.035 0.000 0.907 52 D HN 0.513 nan 8.370 nan 0.000 0.514 53 E N -0.328 119.827 120.200 -0.075 0.000 2.474 53 E HA 0.136 4.486 4.350 -0.001 0.000 0.194 53 E C 0.406 176.979 176.600 -0.045 0.000 1.041 53 E CA -0.024 56.354 56.400 -0.037 0.000 0.874 53 E CB 0.786 30.484 29.700 -0.003 0.000 0.914 53 E HN 0.245 nan 8.360 nan 0.000 0.498 54 I N 1.327 121.837 120.570 -0.100 0.000 2.307 54 I HA 0.179 4.349 4.170 -0.001 0.000 0.289 54 I C 1.224 177.342 176.117 0.001 0.000 1.021 54 I CA -0.678 60.575 61.300 -0.078 0.000 1.224 54 I CB 1.253 39.133 38.000 -0.200 0.000 1.376 54 I HN 0.005 nan 8.210 nan 0.000 0.470 55 A N 6.382 129.225 122.820 0.039 0.000 2.654 55 A HA -0.252 4.068 4.320 -0.001 0.000 0.228 55 A C 1.319 178.966 177.584 0.105 0.000 1.418 55 A CA 1.723 53.800 52.037 0.068 0.000 1.034 55 A CB -0.554 18.487 19.000 0.069 0.000 0.682 55 A HN 0.791 nan 8.150 nan 0.000 0.524 56 E N -0.893 119.381 120.200 0.123 0.000 2.320 56 E HA 0.245 4.595 4.350 -0.001 0.000 0.234 56 E C 0.633 177.330 176.600 0.162 0.000 1.290 56 E CA -0.311 56.178 56.400 0.149 0.000 1.545 56 E CB -0.227 29.550 29.700 0.129 0.000 1.379 56 E HN 0.558 nan 8.360 nan 0.000 0.437 57 F N 0.339 120.246 119.950 -0.071 0.000 2.025 57 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 57 F C 1.406 177.106 175.800 -0.168 0.000 1.132 57 F CA 1.845 59.678 58.000 -0.279 0.000 1.191 57 F CB -0.138 38.501 39.000 -0.603 0.000 0.963 57 F HN 0.214 nan 8.300 nan 0.000 0.481 58 W N 0.839 122.256 121.300 0.196 0.000 2.374 58 W HA -0.133 4.527 4.660 -0.001 0.000 0.288 58 W C 2.606 179.140 176.519 0.026 0.000 1.218 58 W CA 1.241 58.633 57.345 0.078 0.000 1.245 58 W CB -0.447 29.112 29.460 0.164 0.000 1.126 58 W HN 0.013 nan 8.180 nan 0.000 0.545 59 K N 1.016 121.577 120.400 0.268 0.000 2.026 59 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 59 K C 1.683 178.369 176.600 0.143 0.000 1.048 59 K CA 1.784 58.199 56.287 0.212 0.000 0.929 59 K CB -0.459 32.154 32.500 0.187 0.000 0.713 59 K HN 0.164 nan 8.250 nan 0.000 0.439 60 I N 0.779 121.398 120.570 0.082 0.000 2.252 60 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 60 I C 2.276 178.382 176.117 -0.018 0.000 1.102 60 I CA 0.730 62.052 61.300 0.037 0.000 1.385 60 I CB -0.175 37.874 38.000 0.081 0.000 1.064 60 I HN 0.002 nan 8.210 nan 0.000 0.414 61 V N 1.292 121.139 119.914 -0.111 0.000 2.261 61 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 61 V C 2.402 178.447 176.094 -0.081 0.000 1.047 61 V CA 1.745 63.968 62.300 -0.128 0.000 1.015 61 V CB -0.512 31.164 31.823 -0.245 0.000 0.642 61 V HN 0.366 nan 8.190 nan 0.000 0.446 62 L N -0.202 121.005 121.223 -0.026 0.000 2.191 62 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 62 L C 2.321 179.282 176.870 0.152 0.000 1.103 62 L CA 1.323 56.080 54.840 -0.139 0.000 0.769 62 L CB -0.463 41.493 42.059 -0.171 0.000 0.908 62 L HN 0.279 nan 8.230 nan 0.000 0.438 63 S N -1.336 114.469 115.700 0.176 0.000 2.528 63 S HA -0.085 4.385 4.470 -0.001 0.000 0.219 63 S C 1.743 176.381 174.600 0.063 0.000 0.985 63 S CA 0.274 58.574 58.200 0.167 0.000 0.914 63 S CB 0.259 63.510 63.200 0.085 0.000 0.776 63 S HN 0.316 nan 8.310 nan 0.000 0.526 64 Q N 1.116 120.931 119.800 0.025 0.000 2.297 64 Q HA 0.107 4.446 4.340 -0.001 0.000 0.203 64 Q C 0.502 176.482 176.000 -0.034 0.000 0.931 64 Q CA 0.645 56.447 55.803 -0.002 0.000 0.885 64 Q CB -0.190 28.556 28.738 0.014 0.000 0.991 64 Q HN 0.609 nan 8.270 nan 0.000 0.498 65 H N -0.376 118.560 119.070 -0.223 0.000 2.964 65 H HA 0.051 4.606 4.556 -0.000 0.000 0.328 65 H C 1.065 176.379 175.328 -0.024 0.000 1.030 65 H CA 0.502 56.370 56.048 -0.300 0.000 1.445 65 H CB 0.886 30.398 29.762 -0.417 0.000 1.449 65 H HN 0.066 nan 8.280 nan 0.000 0.581 66 V N 3.423 123.134 119.914 -0.338 0.000 2.221 66 V HA -0.218 3.902 4.120 -0.001 0.000 0.240 66 V C 2.021 178.154 176.094 0.065 0.000 1.041 66 V CA 2.448 64.683 62.300 -0.109 0.000 0.991 66 V CB -0.744 30.997 31.823 -0.136 0.000 0.634 66 V HN 0.999 nan 8.190 nan 0.000 0.450 67 S N -0.634 115.122 115.700 0.094 0.000 2.474 67 S HA -0.203 4.266 4.470 -0.001 0.000 0.235 67 S C 1.938 176.793 174.600 0.424 0.000 0.997 67 S CA 1.607 59.956 58.200 0.248 0.000 0.949 67 S CB -0.968 62.395 63.200 0.271 0.000 0.766 67 S HN 0.681 nan 8.310 nan 0.000 0.517 68 F N 3.376 123.590 119.950 0.440 0.000 2.065 68 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 68 F C 2.517 178.440 175.800 0.205 0.000 1.112 68 F CA 1.182 59.263 58.000 0.135 0.000 1.212 68 F CB -1.107 37.831 39.000 -0.105 0.000 0.975 68 F HN 0.287 nan 8.300 nan 0.000 0.476 69 A N 0.437 123.356 122.820 0.165 0.000 2.032 69 A HA -0.254 4.066 4.320 -0.001 0.000 0.221 69 A C 1.983 179.574 177.584 0.012 0.000 1.165 69 A CA 1.954 54.096 52.037 0.176 0.000 0.645 69 A CB -0.969 18.236 19.000 0.340 0.000 0.807 69 A HN 0.598 nan 8.150 nan 0.000 0.453 70 N N -1.341 117.351 118.700 -0.013 0.000 2.381 70 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 70 N C 1.124 176.488 175.510 -0.243 0.000 1.025 70 N CA 1.209 54.182 53.050 -0.128 0.000 0.888 70 N CB -0.440 37.931 38.487 -0.193 0.000 0.965 70 N HN 0.689 nan 8.380 nan 0.000 0.438 71 Y N 0.958 121.114 120.300 -0.240 0.000 2.457 71 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 71 Y C 1.465 177.254 175.900 -0.185 0.000 1.125 71 Y CA 0.130 58.093 58.100 -0.229 0.000 1.254 71 Y CB 0.045 38.350 38.460 -0.258 0.000 1.012 71 Y HN 0.034 nan 8.280 nan 0.000 0.555 72 I N -2.839 117.648 120.570 -0.139 0.000 3.170 72 I HA 0.544 4.714 4.170 -0.001 0.000 0.312 72 I C -0.191 175.899 176.117 -0.045 0.000 1.085 72 I CA -1.552 59.685 61.300 -0.104 0.000 0.999 72 I CB 1.754 39.558 38.000 -0.327 0.000 1.233 72 I HN -0.364 nan 8.210 nan 0.000 0.467 73 R N 1.083 121.588 120.500 0.009 0.000 2.500 73 R HA 0.465 4.804 4.340 -0.001 0.000 0.275 73 R C 1.021 177.410 176.300 0.149 0.000 1.051 73 R CA 0.086 56.226 56.100 0.067 0.000 1.088 73 R CB 1.473 31.816 30.300 0.072 0.000 1.063 73 R HN 0.892 nan 8.270 nan 0.000 0.511 74 A N 1.363 124.291 122.820 0.180 0.000 1.892 74 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 74 A C 1.996 179.761 177.584 0.302 0.000 1.188 74 A CA 2.280 54.473 52.037 0.260 0.000 0.631 74 A CB -0.722 18.369 19.000 0.153 0.000 0.822 74 A HN 0.824 nan 8.150 nan 0.000 0.447 75 S N -0.395 115.458 115.700 0.254 0.000 2.537 75 S HA -0.121 4.349 4.470 -0.001 0.000 0.240 75 S C 1.006 175.862 174.600 0.426 0.000 0.981 75 S CA 1.239 59.632 58.200 0.322 0.000 0.948 75 S CB -0.366 63.043 63.200 0.349 0.000 0.759 75 S HN 0.532 nan 8.310 nan 0.000 0.531 76 D N 0.857 121.462 120.400 0.342 0.000 2.249 76 D HA 0.122 4.762 4.640 -0.001 0.000 0.205 76 D C 1.138 177.516 176.300 0.130 0.000 0.962 76 D CA 0.457 54.618 54.000 0.269 0.000 0.860 76 D CB -0.411 40.392 40.800 0.005 0.000 0.955 76 D HN 0.467 nan 8.370 nan 0.000 0.505 77 F N 1.597 121.639 119.950 0.153 0.000 2.373 77 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 77 F C 2.327 178.158 175.800 0.052 0.000 1.080 77 F CA 0.850 58.923 58.000 0.123 0.000 1.417 77 F CB -0.022 39.040 39.000 0.103 0.000 1.070 77 F HN -0.118 nan 8.300 nan 0.000 0.546 78 K N -0.192 120.251 120.400 0.072 0.000 2.057 78 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 78 K C 1.640 178.037 176.600 -0.337 0.000 1.049 78 K CA 1.781 57.938 56.287 -0.216 0.000 0.931 78 K CB -0.269 31.923 32.500 -0.514 0.000 0.714 78 K HN 0.287 nan 8.250 nan 0.000 0.440 79 Y N 0.149 120.465 120.300 0.025 0.000 2.397 79 Y HA 0.011 4.560 4.550 -0.001 0.000 0.292 79 Y C 2.080 178.094 175.900 0.191 0.000 1.115 79 Y CA -0.036 58.059 58.100 -0.008 0.000 1.208 79 Y CB 0.045 38.257 38.460 -0.413 0.000 1.046 79 Y HN -0.025 nan 8.280 nan 0.000 0.552 80 I N 0.567 121.274 120.570 0.228 0.000 2.361 80 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 80 I C 1.225 177.502 176.117 0.267 0.000 1.133 80 I CA 1.453 62.884 61.300 0.218 0.000 1.413 80 I CB -0.910 37.113 38.000 0.038 0.000 1.073 80 I HN 0.267 nan 8.210 nan 0.000 0.424 81 D N -0.164 120.392 120.400 0.260 0.000 2.350 81 D HA -0.122 4.518 4.640 -0.001 0.000 0.216 81 D C 1.996 178.444 176.300 0.248 0.000 0.968 81 D CA 0.907 55.053 54.000 0.243 0.000 0.894 81 D CB -0.087 40.829 40.800 0.193 0.000 0.909 81 D HN 0.193 nan 8.370 nan 0.000 0.520 82 T N -0.306 114.441 114.554 0.322 0.000 3.107 82 T HA 0.144 4.494 4.350 -0.001 0.000 0.249 82 T C 0.871 175.784 174.700 0.354 0.000 1.096 82 T CA -0.256 62.069 62.100 0.375 0.000 1.012 82 T CB -0.053 69.136 68.868 0.535 0.000 0.977 82 T HN 0.026 nan 8.240 nan 0.000 0.527 83 I N 2.427 123.155 120.570 0.265 0.000 2.581 83 I HA 0.057 4.227 4.170 -0.001 0.000 0.285 83 I C 0.546 176.807 176.117 0.239 0.000 1.129 83 I CA 0.037 61.387 61.300 0.083 0.000 1.397 83 I CB 0.773 38.774 38.000 0.001 0.000 1.399 83 I HN 0.117 nan 8.210 nan 0.000 0.537 84 D N 5.418 125.975 120.400 0.262 0.000 2.417 84 D HA 0.123 4.762 4.640 -0.001 0.000 0.207 84 D C 0.364 176.905 176.300 0.402 0.000 1.075 84 D CA 0.583 54.806 54.000 0.371 0.000 0.851 84 D CB 0.650 41.674 40.800 0.373 0.000 0.976 84 D HN 0.439 nan 8.370 nan 0.000 0.505 85 K N 0.561 121.055 120.400 0.156 0.000 2.569 85 K HA 0.433 4.752 4.320 -0.001 0.000 0.259 85 K C -1.984 174.345 176.600 -0.452 0.000 0.932 85 K CA -0.462 55.834 56.287 0.014 0.000 0.833 85 K CB 1.743 34.290 32.500 0.079 0.000 1.340 85 K HN -0.202 nan 8.250 nan 0.000 0.429 86 I N 3.412 123.554 120.570 -0.714 0.000 2.534 86 I HA 0.349 4.519 4.170 -0.001 0.000 0.288 86 I C -1.102 174.745 176.117 -0.450 0.000 1.077 86 I CA -0.752 59.993 61.300 -0.924 0.000 1.051 86 I CB 2.205 39.270 38.000 -1.558 0.000 1.234 86 I HN 0.474 nan 8.210 nan 0.000 0.425 87 K N 6.024 126.111 120.400 -0.521 0.000 2.471 87 K HA 0.690 5.010 4.320 -0.001 0.000 0.252 87 K C -1.837 174.296 176.600 -0.778 0.000 0.938 87 K CA -0.496 55.511 56.287 -0.467 0.000 0.796 87 K CB 2.367 34.724 32.500 -0.240 0.000 1.161 87 K HN 0.373 nan 8.250 nan 0.000 0.425 88 V N 3.624 122.753 119.914 -1.307 0.000 2.513 88 V HA 0.389 4.509 4.120 -0.001 0.000 0.299 88 V C -0.694 174.834 176.094 -0.945 0.000 1.035 88 V CA -0.650 60.919 62.300 -1.219 0.000 0.889 88 V CB 1.680 32.463 31.823 -1.733 0.000 0.988 88 V HN 0.817 nan 8.190 nan 0.000 0.440 89 E N 3.746 123.554 120.200 -0.652 0.000 2.224 89 E HA 0.313 4.663 4.350 -0.001 0.000 0.265 89 E C -1.381 175.034 176.600 -0.309 0.000 0.878 89 E CA -0.518 55.690 56.400 -0.320 0.000 0.759 89 E CB 2.015 31.618 29.700 -0.163 0.000 1.164 89 E HN 0.598 nan 8.360 nan 0.000 0.414 90 W N 4.871 126.162 121.300 -0.016 0.000 2.335 90 W HA 0.155 4.814 4.660 -0.001 0.000 0.306 90 W C 1.001 177.501 176.519 -0.031 0.000 1.216 90 W CA -0.442 56.915 57.345 0.021 0.000 1.237 90 W CB 0.718 30.206 29.460 0.046 0.000 1.243 90 W HN 0.618 nan 8.180 nan 0.000 0.493 91 L N 3.482 124.702 121.223 -0.004 0.000 2.191 91 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 91 L C 2.428 179.288 176.870 -0.017 0.000 1.103 91 L CA 1.111 55.797 54.840 -0.257 0.000 0.769 91 L CB -0.866 40.630 42.059 -0.937 0.000 0.908 91 L HN 0.513 nan 8.230 nan 0.000 0.438 92 A N 0.136 123.055 122.820 0.164 0.000 2.125 92 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 92 A C 2.174 179.883 177.584 0.210 0.000 1.156 92 A CA 1.105 53.297 52.037 0.258 0.000 0.671 92 A CB -0.511 18.634 19.000 0.242 0.000 0.794 92 A HN 0.428 nan 8.150 nan 0.000 0.459 93 L N -1.177 120.157 121.223 0.186 0.000 2.492 93 L HA -0.028 4.311 4.340 -0.001 0.000 0.223 93 L C 1.964 178.915 176.870 0.135 0.000 1.132 93 L CA 0.684 55.615 54.840 0.150 0.000 0.850 93 L CB -0.225 41.926 42.059 0.154 0.000 0.966 93 L HN 0.479 nan 8.230 nan 0.000 0.454 94 E N -1.070 119.223 120.200 0.154 0.000 2.364 94 E HA 0.074 4.424 4.350 -0.001 0.000 0.196 94 E C 0.521 177.231 176.600 0.183 0.000 0.990 94 E CA 0.157 56.648 56.400 0.150 0.000 0.886 94 E CB 0.748 30.533 29.700 0.142 0.000 0.866 94 E HN 0.219 nan 8.360 nan 0.000 0.493 95 S N -0.404 115.445 115.700 0.247 0.000 2.622 95 S HA 0.090 4.560 4.470 -0.001 0.000 0.275 95 S C -0.953 173.763 174.600 0.193 0.000 1.112 95 S CA -0.846 57.466 58.200 0.187 0.000 0.837 95 S CB 0.990 64.269 63.200 0.133 0.000 1.082 95 S HN 0.051 nan 8.310 nan 0.000 0.456 96 E N 1.543 121.799 120.200 0.093 0.000 4.556 96 E HA 0.168 4.518 4.350 -0.001 0.000 0.530 96 E C 0.741 177.343 176.600 0.002 0.000 1.427 96 E CA 0.207 56.654 56.400 0.077 0.000 3.438 96 E CB -0.166 29.559 29.700 0.042 0.000 1.625 96 E HN 0.663 nan 8.360 nan 0.000 0.559 97 M N -2.670 116.909 119.600 -0.035 0.000 2.830 97 M HA -0.269 4.211 4.480 -0.001 0.000 0.157 97 M C -0.362 175.854 176.300 -0.140 0.000 0.684 97 M CA 1.690 56.908 55.300 -0.136 0.000 0.597 97 M CB -2.541 29.894 32.600 -0.275 0.000 2.184 97 M HN 0.404 nan 8.290 nan 0.000 0.266 98 Y N 0.863 121.202 120.300 0.066 0.000 2.342 98 Y HA 0.435 4.984 4.550 -0.001 0.000 0.334 98 Y C 0.961 176.922 175.900 0.103 0.000 1.067 98 Y CA -1.042 57.108 58.100 0.083 0.000 1.128 98 Y CB 0.921 39.437 38.460 0.094 0.000 1.200 98 Y HN 0.055 nan 8.280 nan 0.000 0.464 99 D N 0.967 121.551 120.400 0.307 0.000 2.339 99 D HA -0.029 4.611 4.640 -0.001 0.000 0.245 99 D C 0.947 177.399 176.300 0.253 0.000 1.115 99 D CA 0.161 54.298 54.000 0.229 0.000 0.917 99 D CB 1.596 42.520 40.800 0.206 0.000 1.192 99 D HN 0.775 nan 8.370 nan 0.000 0.428 100 T N 0.711 115.395 114.554 0.217 0.000 3.098 100 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 100 T C 1.553 176.447 174.700 0.323 0.000 1.145 100 T CA 0.654 62.892 62.100 0.230 0.000 1.092 100 T CB 0.003 68.958 68.868 0.145 0.000 0.908 100 T HN 0.371 nan 8.240 nan 0.000 0.526 101 R N 0.886 121.572 120.500 0.309 0.000 2.280 101 R HA 0.153 4.492 4.340 -0.001 0.000 0.195 101 R C -0.363 176.200 176.300 0.439 0.000 0.935 101 R CA -0.026 56.293 56.100 0.366 0.000 1.033 101 R CB 0.124 30.593 30.300 0.280 0.000 0.964 101 R HN 0.403 nan 8.270 nan 0.000 0.489 102 D N 1.236 121.839 120.400 0.338 0.000 2.390 102 D HA 0.150 4.790 4.640 -0.001 0.000 0.249 102 D C -0.208 176.190 176.300 0.163 0.000 1.144 102 D CA 0.528 54.648 54.000 0.199 0.000 0.880 102 D CB 0.609 41.465 40.800 0.094 0.000 1.182 102 D HN -0.013 nan 8.370 nan 0.000 0.451 103 F N -1.529 118.341 119.950 -0.134 0.000 2.713 103 F HA 0.518 5.045 4.527 -0.001 0.000 0.311 103 F C -1.014 174.647 175.800 -0.231 0.000 1.141 103 F CA -1.200 56.599 58.000 -0.334 0.000 0.939 103 F CB 0.928 39.535 39.000 -0.655 0.000 1.325 103 F HN 0.159 nan 8.300 nan 0.000 0.453 104 S N 2.298 117.874 115.700 -0.207 0.000 2.503 104 S HA 0.812 5.281 4.470 -0.001 0.000 0.301 104 S C -1.181 173.347 174.600 -0.119 0.000 1.087 104 S CA -0.619 57.446 58.200 -0.224 0.000 1.042 104 S CB 1.776 64.851 63.200 -0.208 0.000 1.043 104 S HN 1.087 nan 8.310 nan 0.000 0.489 105 I N 2.071 122.579 120.570 -0.103 0.000 2.466 105 I HA 0.518 4.688 4.170 -0.001 0.000 0.289 105 I C -1.196 174.745 176.117 -0.293 0.000 1.026 105 I CA -0.171 60.982 61.300 -0.244 0.000 1.078 105 I CB 2.025 39.938 38.000 -0.144 0.000 1.249 105 I HN 0.768 nan 8.210 nan 0.000 0.429 106 T N 7.398 121.687 114.554 -0.441 0.000 2.792 106 T HA 0.548 4.897 4.350 -0.001 0.000 0.280 106 T C -0.820 173.615 174.700 -0.442 0.000 0.990 106 T CA -0.139 61.798 62.100 -0.272 0.000 0.960 106 T CB 0.591 69.352 68.868 -0.178 0.000 0.939 106 T HN 0.231 nan 8.240 nan 0.000 0.439 107 F N 1.944 121.798 119.950 -0.159 0.000 2.492 107 F HA 0.431 4.958 4.527 -0.001 0.000 0.327 107 F C 0.620 176.281 175.800 -0.232 0.000 1.079 107 F CA -1.008 56.807 58.000 -0.309 0.000 0.967 107 F CB 1.340 40.087 39.000 -0.422 0.000 1.169 107 F HN 0.500 nan 8.300 nan 0.000 0.472 108 H N 3.354 122.318 119.070 -0.176 0.000 2.589 108 H HA 0.391 4.946 4.556 -0.001 0.000 0.335 108 H C -1.771 173.476 175.328 -0.134 0.000 1.019 108 H CA -0.743 55.261 56.048 -0.073 0.000 1.213 108 H CB 0.957 30.710 29.762 -0.016 0.000 1.472 108 H HN 0.471 nan 8.280 nan 0.000 0.508 109 F N 4.270 123.967 119.950 -0.422 0.000 2.415 109 F HA 0.137 4.663 4.527 -0.001 0.000 0.348 109 F C 1.751 177.351 175.800 -0.333 0.000 1.119 109 F CA -0.615 57.284 58.000 -0.168 0.000 1.069 109 F CB 1.050 40.003 39.000 -0.078 0.000 1.124 109 F HN 0.661 nan 8.300 nan 0.000 0.472 110 H N 2.706 121.839 119.070 0.105 0.000 2.495 110 H HA 0.149 4.705 4.556 -0.000 0.000 0.287 110 H C 0.996 176.357 175.328 0.056 0.000 1.033 110 H CA 1.427 57.553 56.048 0.130 0.000 1.307 110 H CB 0.056 29.940 29.762 0.204 0.000 1.401 110 H HN 0.821 nan 8.280 nan 0.000 0.555 111 G N 0.465 109.365 108.800 0.166 0.000 2.760 111 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.246 111 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.246 111 G C -0.773 174.312 174.900 0.309 0.000 1.359 111 G CA -0.087 45.041 45.100 0.046 0.000 0.861 111 G HN 0.333 nan 8.290 nan 0.000 0.541 112 I N 0.093 120.824 120.570 0.269 0.000 2.500 112 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 112 I C 0.076 176.286 176.117 0.155 0.000 1.063 112 I CA -0.844 60.601 61.300 0.242 0.000 1.062 112 I CB 1.870 40.021 38.000 0.251 0.000 1.223 112 I HN 0.462 nan 8.210 nan 0.000 0.435 113 E N 4.330 124.601 120.200 0.118 0.000 2.694 113 E HA -0.001 4.348 4.350 -0.001 0.000 0.250 113 E C 1.148 177.793 176.600 0.076 0.000 0.963 113 E CA 1.431 57.877 56.400 0.077 0.000 0.949 113 E CB 0.570 30.314 29.700 0.073 0.000 0.911 113 E HN 0.962 nan 8.360 nan 0.000 0.500 114 G N 3.967 112.802 108.800 0.058 0.000 2.162 114 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 114 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 114 G C 0.632 175.577 174.900 0.076 0.000 0.976 114 G CA 0.777 45.910 45.100 0.056 0.000 0.655 114 G HN 0.615 nan 8.290 nan 0.000 0.533 115 D N -2.302 118.166 120.400 0.113 0.000 2.017 115 D HA 0.288 4.927 4.640 -0.001 0.000 0.336 115 D C -0.039 176.395 176.300 0.222 0.000 1.104 115 D CA 0.183 54.274 54.000 0.152 0.000 0.965 115 D CB 0.318 41.230 40.800 0.187 0.000 1.864 115 D HN 0.329 nan 8.370 nan 0.000 0.538 116 F N 2.324 122.304 119.950 0.051 0.000 2.562 116 F HA 0.399 4.926 4.527 0.000 0.000 0.319 116 F C -0.944 174.846 175.800 -0.016 0.000 1.154 116 F CA -1.126 56.873 58.000 -0.002 0.000 0.931 116 F CB 1.135 40.241 39.000 0.175 0.000 1.198 116 F HN -0.197 nan 8.300 nan 0.000 0.444 117 K N 4.397 124.560 120.400 -0.396 0.000 2.185 117 K HA 0.289 4.609 4.320 -0.001 0.000 0.271 117 K C -0.083 176.145 176.600 -0.620 0.000 1.013 117 K CA -0.674 55.369 56.287 -0.406 0.000 0.943 117 K CB 1.266 33.615 32.500 -0.252 0.000 0.998 117 K HN 0.615 nan 8.250 nan 0.000 0.468 118 E N 2.857 122.824 120.200 -0.387 0.000 2.376 118 E HA -0.074 4.276 4.350 -0.001 0.000 0.266 118 E C -1.078 175.334 176.600 -0.313 0.000 1.009 118 E CA 0.404 56.591 56.400 -0.354 0.000 0.902 118 E CB 0.603 30.163 29.700 -0.234 0.000 0.972 118 E HN 0.778 nan 8.360 nan 0.000 0.439 119 Q N 2.772 122.371 119.800 -0.334 0.000 2.578 119 Q HA 0.292 4.632 4.340 -0.001 0.000 0.284 119 Q C -1.405 174.544 176.000 -0.085 0.000 0.960 119 Q CA -0.966 54.728 55.803 -0.183 0.000 0.809 119 Q CB 0.980 29.594 28.738 -0.207 0.000 1.462 119 Q HN 0.474 nan 8.270 nan 0.000 0.392 120 Q N 1.408 121.227 119.800 0.031 0.000 2.333 120 Q HA 0.612 4.952 4.340 -0.001 0.000 0.268 120 Q C -1.720 174.338 176.000 0.096 0.000 1.007 120 Q CA -0.640 55.231 55.803 0.115 0.000 0.810 120 Q CB 2.176 31.006 28.738 0.154 0.000 1.264 120 Q HN 0.562 nan 8.270 nan 0.000 0.452 121 V N 2.847 122.858 119.914 0.161 0.000 2.588 121 V HA 0.525 4.645 4.120 -0.001 0.000 0.304 121 V C -0.463 175.763 176.094 0.220 0.000 1.042 121 V CA -0.650 61.736 62.300 0.143 0.000 0.877 121 V CB 2.138 33.995 31.823 0.058 0.000 0.996 121 V HN 0.804 nan 8.190 nan 0.000 0.425 122 T N 4.531 119.160 114.554 0.126 0.000 2.807 122 T HA 0.528 4.878 4.350 -0.001 0.000 0.279 122 T C -0.571 174.146 174.700 0.029 0.000 0.993 122 T CA -0.608 61.533 62.100 0.068 0.000 0.970 122 T CB 1.479 70.335 68.868 -0.020 0.000 0.950 122 T HN 0.683 nan 8.240 nan 0.000 0.441 123 K N 2.439 122.828 120.400 -0.019 0.000 2.324 123 K HA 0.708 5.028 4.320 -0.001 0.000 0.253 123 K C -1.391 174.972 176.600 -0.396 0.000 0.932 123 K CA -0.703 55.438 56.287 -0.244 0.000 0.799 123 K CB 1.418 33.691 32.500 -0.379 0.000 1.154 123 K HN 0.347 nan 8.250 nan 0.000 0.425 124 V N 4.688 124.272 119.914 -0.550 0.000 2.459 124 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 124 V C -0.956 174.679 176.094 -0.765 0.000 1.029 124 V CA -0.680 61.303 62.300 -0.528 0.000 0.874 124 V CB 0.905 32.533 31.823 -0.326 0.000 0.985 124 V HN 0.599 nan 8.190 nan 0.000 0.438 125 F N 2.868 122.473 119.950 -0.574 0.000 2.482 125 F HA 0.668 5.195 4.527 -0.000 0.000 0.331 125 F C 0.309 175.942 175.800 -0.278 0.000 1.115 125 F CA -0.394 57.340 58.000 -0.444 0.000 0.955 125 F CB 1.912 40.482 39.000 -0.718 0.000 1.136 125 F HN 0.398 nan 8.300 nan 0.000 0.452 126 Q N 3.195 123.041 119.800 0.077 0.000 2.359 126 Q HA 0.497 4.837 4.340 -0.001 0.000 0.274 126 Q C -1.155 174.949 176.000 0.173 0.000 1.074 126 Q CA -1.103 54.773 55.803 0.122 0.000 0.810 126 Q CB 3.243 32.055 28.738 0.124 0.000 1.342 126 Q HN 0.400 nan 8.270 nan 0.000 0.427 127 I N 2.094 122.778 120.570 0.189 0.000 2.529 127 I HA 0.215 4.384 4.170 -0.001 0.000 0.284 127 I C 0.017 176.217 176.117 0.138 0.000 1.082 127 I CA 0.370 61.776 61.300 0.177 0.000 1.406 127 I CB 0.444 38.550 38.000 0.176 0.000 1.405 127 I HN 0.481 nan 8.210 nan 0.000 0.548 128 K N 5.327 125.800 120.400 0.122 0.000 2.422 128 K HA 0.442 4.762 4.320 -0.001 0.000 0.251 128 K C -0.502 176.148 176.600 0.083 0.000 0.933 128 K CA -0.995 55.344 56.287 0.087 0.000 0.798 128 K CB 2.690 35.230 32.500 0.065 0.000 1.238 128 K HN 0.316 nan 8.250 nan 0.000 0.428 137 G N -0.490 108.365 108.800 0.092 0.000 2.699 137 G HA2 0.322 4.282 3.960 -0.001 0.000 0.686 137 G HA3 0.322 4.282 3.960 -0.001 0.000 0.686 137 G C -0.730 174.247 174.900 0.129 0.000 1.301 137 G CA -0.316 44.847 45.100 0.106 0.000 0.816 137 G HN 1.279 nan 8.290 nan 0.000 0.595 138 I N -2.152 118.506 120.570 0.146 0.000 2.802 138 I HA 0.782 4.952 4.170 -0.001 0.000 0.298 138 I C 0.066 176.320 176.117 0.228 0.000 1.176 138 I CA -1.559 59.854 61.300 0.188 0.000 1.025 138 I CB 1.998 40.110 38.000 0.188 0.000 1.243 138 I HN 0.639 nan 8.210 nan 0.000 0.424 139 L N 3.685 125.089 121.223 0.302 0.000 2.439 139 L HA 0.463 4.803 4.340 -0.001 0.000 0.269 139 L C 0.462 177.617 176.870 0.475 0.000 1.179 139 L CA 0.224 55.291 54.840 0.379 0.000 0.828 139 L CB 1.252 43.557 42.059 0.410 0.000 1.106 139 L HN 0.921 nan 8.230 nan 0.000 0.467 140 T N -0.717 114.058 114.554 0.369 0.000 2.865 140 T HA 0.703 5.053 4.350 -0.001 0.000 0.294 140 T C -0.621 174.160 174.700 0.136 0.000 1.119 140 T CA -0.760 61.450 62.100 0.184 0.000 1.007 140 T CB 2.138 71.018 68.868 0.021 0.000 1.225 140 T HN 0.547 nan 8.240 nan 0.000 0.515 141 S N -0.716 114.933 115.700 -0.086 0.000 2.636 141 S HA 0.535 5.005 4.470 -0.001 0.000 0.268 141 S C -2.074 172.373 174.600 -0.255 0.000 1.159 141 S CA -0.736 57.298 58.200 -0.275 0.000 0.815 141 S CB 1.662 64.524 63.200 -0.564 0.000 1.130 141 S HN 0.785 nan 8.310 nan 0.000 0.471 142 E N 1.399 121.433 120.200 -0.276 0.000 2.207 142 E HA 0.491 4.840 4.350 -0.001 0.000 0.270 142 E C -2.700 173.792 176.600 -0.181 0.000 0.927 142 E CA -2.247 54.038 56.400 -0.191 0.000 0.799 142 E CB 1.390 31.000 29.700 -0.150 0.000 1.172 142 E HN 0.355 nan 8.360 nan 0.000 0.404 143 P HA 0.093 nan 4.420 nan 0.000 0.271 143 P C -0.742 176.530 177.300 -0.046 0.000 1.218 143 P CA -0.162 62.903 63.100 -0.058 0.000 0.780 143 P CB 0.617 32.310 31.700 -0.011 0.000 0.901 144 V N 4.225 124.139 119.914 0.001 0.000 2.709 144 V HA 0.388 4.508 4.120 -0.001 0.000 0.308 144 V C -2.288 173.839 176.094 0.056 0.000 1.062 144 V CA -2.014 60.296 62.300 0.016 0.000 0.901 144 V CB 1.776 33.611 31.823 0.022 0.000 1.003 144 V HN 0.477 nan 8.190 nan 0.000 0.425 145 P HA 0.456 nan 4.420 nan 0.000 0.268 145 P C -0.804 176.482 177.300 -0.024 0.000 1.205 145 P CA 0.078 63.193 63.100 0.024 0.000 0.771 145 P CB 0.676 32.378 31.700 0.003 0.000 0.858 146 I N 0.298 120.867 120.570 -0.003 0.000 2.710 146 I HA 0.187 4.357 4.170 -0.001 0.000 0.290 146 I C -0.867 175.272 176.117 0.036 0.000 1.318 146 I CA -0.782 60.451 61.300 -0.111 0.000 1.045 146 I CB 1.937 39.705 38.000 -0.388 0.000 1.307 146 I HN 0.227 nan 8.210 nan 0.000 0.424 147 E N 6.619 126.796 120.200 -0.038 0.000 2.129 147 E HA 0.157 4.507 4.350 -0.001 0.000 0.283 147 E C -1.300 175.300 176.600 -0.000 0.000 1.080 147 E CA -0.548 55.861 56.400 0.015 0.000 0.867 147 E CB 0.618 30.279 29.700 -0.063 0.000 1.056 147 E HN 0.387 nan 8.360 nan 0.000 0.404 148 W N 4.892 125.984 121.300 -0.347 0.000 2.137 148 W HA 0.170 4.829 4.660 -0.001 0.000 0.344 148 W C -1.850 174.288 176.519 -0.635 0.000 1.286 148 W CA -1.825 55.086 57.345 -0.724 0.000 1.240 148 W CB -0.437 28.722 29.460 -0.501 0.000 1.141 148 W HN 0.505 nan 8.180 nan 0.000 0.579 149 P HA -0.080 nan 4.420 nan 0.000 0.267 149 P C 0.644 177.803 177.300 -0.235 0.000 1.200 149 P CA 0.166 62.882 63.100 -0.639 0.000 0.772 149 P CB 0.563 31.332 31.700 -1.551 0.000 0.855 150 Q N 1.927 121.689 119.800 -0.062 0.000 2.170 150 Q HA -0.183 4.157 4.340 -0.001 0.000 0.203 150 Q C 1.825 177.851 176.000 0.043 0.000 0.976 150 Q CA 1.631 57.437 55.803 0.005 0.000 0.858 150 Q CB -0.298 28.460 28.738 0.032 0.000 0.907 150 Q HN 0.398 nan 8.270 nan 0.000 0.433 151 S N -0.887 114.845 115.700 0.054 0.000 2.507 151 S HA -0.097 4.372 4.470 -0.001 0.000 0.235 151 S C 0.554 175.349 174.600 0.325 0.000 0.988 151 S CA 0.506 58.803 58.200 0.161 0.000 0.944 151 S CB -0.037 63.289 63.200 0.211 0.000 0.762 151 S HN 0.491 nan 8.310 nan 0.000 0.526 152 Y N 1.649 121.939 120.300 -0.016 0.000 2.571 152 Y HA 0.326 4.876 4.550 -0.000 0.000 0.275 152 Y C 1.410 177.318 175.900 0.012 0.000 1.179 152 Y CA -1.392 56.722 58.100 0.025 0.000 1.242 152 Y CB -0.377 38.114 38.460 0.051 0.000 1.126 152 Y HN 0.255 nan 8.280 nan 0.000 0.524 153 D N -0.413 120.061 120.400 0.124 0.000 2.149 153 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 153 D C 2.110 178.412 176.300 0.003 0.000 0.990 153 D CA 1.845 55.861 54.000 0.026 0.000 0.839 153 D CB -0.117 40.692 40.800 0.015 0.000 0.948 153 D HN 0.369 nan 8.370 nan 0.000 0.460 154 S N 0.556 116.273 115.700 0.028 0.000 2.453 154 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 154 S C 1.952 176.547 174.600 -0.008 0.000 1.005 154 S CA 0.421 58.626 58.200 0.009 0.000 0.949 154 S CB -0.477 62.735 63.200 0.020 0.000 0.774 154 S HN 0.532 nan 8.310 nan 0.000 0.510 155 I N -2.071 118.489 120.570 -0.017 0.000 4.081 155 I HA 0.391 4.560 4.170 -0.001 0.000 0.333 155 I C 0.043 176.120 176.117 -0.067 0.000 1.413 155 I CA -0.690 60.591 61.300 -0.031 0.000 1.110 155 I CB -0.154 37.801 38.000 -0.075 0.000 1.082 155 I HN -0.011 nan 8.210 nan 0.000 0.402 156 N N 3.605 122.211 118.700 -0.156 0.000 2.452 156 N HA 0.170 4.910 4.740 -0.001 0.000 0.266 156 N C -1.723 173.542 175.510 -0.409 0.000 1.175 156 N CA -1.436 51.305 53.050 -0.515 0.000 0.945 156 N CB 1.488 39.702 38.487 -0.455 0.000 1.063 156 N HN -0.011 nan 8.380 nan 0.000 0.472 157 P HA -0.075 nan 4.420 nan 0.000 0.216 157 P C 0.258 177.478 177.300 -0.134 0.000 1.150 157 P CA 1.114 64.135 63.100 -0.132 0.000 0.837 157 P CB 0.369 32.029 31.700 -0.068 0.000 0.786 158 D N -1.712 118.520 120.400 -0.279 0.000 2.317 158 D HA 0.001 4.641 4.640 -0.001 0.000 0.211 158 D C 1.805 178.011 176.300 -0.156 0.000 0.966 158 D CA 0.791 54.674 54.000 -0.194 0.000 0.876 158 D CB -0.155 40.505 40.800 -0.234 0.000 0.927 158 D HN 0.227 nan 8.370 nan 0.000 0.519 159 L N -0.066 121.052 121.223 -0.175 0.000 2.356 159 L HA 0.203 4.543 4.340 -0.001 0.000 0.193 159 L C 0.820 177.645 176.870 -0.075 0.000 1.087 159 L CA -0.113 54.656 54.840 -0.118 0.000 0.817 159 L CB -0.134 41.850 42.059 -0.124 0.000 1.035 159 L HN -0.156 nan 8.230 nan 0.000 0.482 160 I N 2.566 123.096 120.570 -0.065 0.000 3.352 160 I HA -0.238 3.931 4.170 -0.001 0.000 0.344 160 I C 0.088 176.188 176.117 -0.029 0.000 1.229 160 I CA 0.897 62.181 61.300 -0.028 0.000 1.458 160 I CB -0.350 37.658 38.000 0.013 0.000 1.321 160 I HN 0.203 nan 8.210 nan 0.000 0.494 161 K N 6.583 126.968 120.400 -0.026 0.000 2.253 161 K HA 0.239 4.559 4.320 -0.001 0.000 0.277 161 K C -0.704 175.881 176.600 -0.025 0.000 1.053 161 K CA -0.611 55.659 56.287 -0.028 0.000 0.892 161 K CB 0.739 33.224 32.500 -0.025 0.000 1.102 161 K HN 0.502 nan 8.250 nan 0.000 0.469 162 D N 3.154 123.534 120.400 -0.033 0.000 4.465 162 D HA -0.108 4.532 4.640 -0.001 0.000 0.244 162 D C -0.366 175.913 176.300 -0.034 0.000 1.062 162 D CA 0.701 54.680 54.000 -0.035 0.000 1.227 162 D CB -0.066 40.718 40.800 -0.026 0.000 0.829 162 D HN 0.708 nan 8.370 nan 0.000 0.402 163 K N 0.804 121.171 120.400 -0.055 0.000 2.684 163 K HA 0.127 4.446 4.320 -0.001 0.000 0.215 163 K C 1.578 178.141 176.600 -0.061 0.000 1.073 163 K CA -0.369 55.883 56.287 -0.058 0.000 1.197 163 K CB 0.329 32.752 32.500 -0.128 0.000 0.955 163 K HN 0.380 nan 8.250 nan 0.000 0.473 164 R N 0.217 120.690 120.500 -0.045 0.000 2.189 164 R HA 0.028 4.367 4.340 -0.001 0.000 0.203 164 R C 0.611 176.898 176.300 -0.022 0.000 1.012 164 R CA 0.253 56.330 56.100 -0.038 0.000 1.015 164 R CB -0.135 30.144 30.300 -0.035 0.000 0.938 164 R HN 0.166 nan 8.270 nan 0.000 0.472 165 S N 1.152 116.844 115.700 -0.015 0.000 2.592 165 S HA 0.217 4.686 4.470 -0.001 0.000 0.271 165 S C -1.887 172.713 174.600 0.001 0.000 1.326 165 S CA -1.340 56.856 58.200 -0.006 0.000 1.024 165 S CB 1.544 64.742 63.200 -0.004 0.000 0.921 165 S HN -0.116 nan 8.310 nan 0.000 0.527 166 P HA -0.116 nan 4.420 nan 0.000 0.218 166 P C 1.211 178.521 177.300 0.016 0.000 1.146 166 P CA 1.221 64.326 63.100 0.009 0.000 0.813 166 P CB 0.121 31.825 31.700 0.007 0.000 0.778 167 E N -0.880 119.328 120.200 0.014 0.000 2.190 167 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 167 E C 2.126 178.742 176.600 0.026 0.000 0.978 167 E CA 0.766 57.176 56.400 0.018 0.000 0.839 167 E CB -0.692 29.016 29.700 0.013 0.000 0.787 167 E HN 0.117 nan 8.360 nan 0.000 0.473 168 G N 1.145 109.957 108.800 0.021 0.000 2.422 168 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 168 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 168 G C 1.493 176.428 174.900 0.059 0.000 1.140 168 G CA 0.511 45.628 45.100 0.028 0.000 0.775 168 G HN 0.138 nan 8.290 nan 0.000 0.545 169 K N 0.051 120.481 120.400 0.051 0.000 2.116 169 K HA 0.073 4.392 4.320 -0.001 0.000 0.203 169 K C 2.356 179.027 176.600 0.118 0.000 1.052 169 K CA 0.853 57.190 56.287 0.084 0.000 0.952 169 K CB -0.058 32.469 32.500 0.044 0.000 0.729 169 K HN 0.210 nan 8.250 nan 0.000 0.446 170 K N 1.840 122.282 120.400 0.071 0.000 2.057 170 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 170 K C 1.747 178.382 176.600 0.057 0.000 1.049 170 K CA 1.490 57.811 56.287 0.056 0.000 0.931 170 K CB 0.155 32.675 32.500 0.033 0.000 0.714 170 K HN -0.021 nan 8.250 nan 0.000 0.440 171 K N -0.583 119.854 120.400 0.062 0.000 2.097 171 K HA -0.180 4.140 4.320 -0.001 0.000 0.205 171 K C 2.127 178.768 176.600 0.069 0.000 1.050 171 K CA 1.401 57.716 56.287 0.047 0.000 0.938 171 K CB -0.288 32.234 32.500 0.037 0.000 0.718 171 K HN 0.219 nan 8.250 nan 0.000 0.442 172 Y N 2.230 122.532 120.300 0.004 0.000 2.145 172 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 172 Y C 2.025 177.956 175.900 0.052 0.000 1.145 172 Y CA 1.508 59.619 58.100 0.017 0.000 1.148 172 Y CB -0.023 38.442 38.460 0.009 0.000 0.981 172 Y HN -0.095 nan 8.280 nan 0.000 0.507 173 R N -0.056 120.469 120.500 0.043 0.000 2.096 173 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 173 R C 2.323 178.592 176.300 -0.051 0.000 1.127 173 R CA 1.847 57.933 56.100 -0.023 0.000 0.968 173 R CB -0.415 29.921 30.300 0.061 0.000 0.861 173 R HN 0.514 nan 8.270 nan 0.000 0.440 174 Q N -0.353 119.432 119.800 -0.025 0.000 2.050 174 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 174 Q C 2.297 178.284 176.000 -0.022 0.000 0.980 174 Q CA 1.485 57.270 55.803 -0.029 0.000 0.840 174 Q CB -0.195 28.522 28.738 -0.035 0.000 0.898 174 Q HN 0.512 nan 8.270 nan 0.000 0.424 175 G N 0.395 109.190 108.800 -0.007 0.000 2.402 175 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 175 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 175 G C 1.339 176.406 174.900 0.279 0.000 1.162 175 G CA 0.388 45.581 45.100 0.155 0.000 0.777 175 G HN 0.144 nan 8.290 nan 0.000 0.539 176 M N 0.107 119.741 119.600 0.056 0.000 2.549 176 M HA 0.112 4.591 4.480 -0.001 0.000 0.260 176 M C 1.979 178.434 176.300 0.259 0.000 1.076 176 M CA 0.788 56.159 55.300 0.118 0.000 1.090 176 M CB -0.327 32.148 32.600 -0.209 0.000 1.418 176 M HN 0.194 nan 8.290 nan 0.000 0.486 177 K N 0.431 120.924 120.400 0.155 0.000 2.374 177 K HA 0.024 4.344 4.320 -0.001 0.000 0.196 177 K C 0.550 177.303 176.600 0.256 0.000 1.023 177 K CA 0.041 56.394 56.287 0.110 0.000 1.103 177 K CB 0.398 32.875 32.500 -0.038 0.000 0.848 177 K HN 0.350 nan 8.250 nan 0.000 0.528 178 T N -1.730 112.985 114.554 0.268 0.000 2.847 178 T HA 0.078 4.428 4.350 -0.001 0.000 0.279 178 T C 1.202 175.984 174.700 0.136 0.000 0.984 178 T CA -0.735 61.480 62.100 0.192 0.000 0.988 178 T CB 1.028 70.013 68.868 0.194 0.000 1.040 178 T HN -0.002 nan 8.240 nan 0.000 0.528 179 I N 0.113 120.603 120.570 -0.132 0.000 2.423 179 I HA -0.007 4.163 4.170 -0.001 0.000 0.254 179 I C 1.645 177.522 176.117 -0.400 0.000 1.151 179 I CA 1.060 62.133 61.300 -0.379 0.000 1.421 179 I CB -0.788 36.906 38.000 -0.509 0.000 1.079 179 I HN 0.731 nan 8.210 nan 0.000 0.431 180 F N 0.386 120.147 119.950 -0.315 0.000 2.234 180 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 180 F C 2.536 178.181 175.800 -0.258 0.000 1.087 180 F CA 1.077 58.715 58.000 -0.604 0.000 1.340 180 F CB -1.278 36.589 39.000 -1.888 0.000 1.031 180 F HN 0.128 nan 8.300 nan 0.000 0.500 181 G N -0.973 107.860 108.800 0.056 0.000 2.443 181 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 181 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 181 G C 1.364 176.409 174.900 0.243 0.000 1.131 181 G CA 0.394 45.716 45.100 0.370 0.000 0.775 181 G HN 0.500 nan 8.290 nan 0.000 0.547 182 W N 1.155 122.195 121.300 -0.434 0.000 2.374 182 W HA 0.044 4.704 4.660 -0.000 0.000 0.288 182 W C 1.756 178.078 176.519 -0.329 0.000 1.218 182 W CA 0.718 57.576 57.345 -0.811 0.000 1.245 182 W CB -0.376 28.195 29.460 -1.481 0.000 1.126 182 W HN 0.154 nan 8.180 nan 0.000 0.545 183 F N 0.975 120.820 119.950 -0.175 0.000 2.365 183 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 183 F C 2.438 178.154 175.800 -0.140 0.000 1.090 183 F CA 1.876 59.720 58.000 -0.259 0.000 1.408 183 F CB -0.576 38.345 39.000 -0.132 0.000 1.060 183 F HN -0.028 nan 8.300 nan 0.000 0.534 184 R N -1.117 119.477 120.500 0.157 0.000 2.393 184 R HA 0.041 4.381 4.340 -0.001 0.000 0.244 184 R C 0.143 176.513 176.300 0.117 0.000 0.920 184 R CA -0.389 55.792 56.100 0.135 0.000 1.076 184 R CB -0.764 29.659 30.300 0.204 0.000 1.119 184 R HN 0.260 nan 8.270 nan 0.000 0.524 185 W N 2.652 123.890 121.300 -0.103 0.000 2.181 185 W HA 0.032 4.692 4.660 -0.001 0.000 0.335 185 W C 0.848 177.309 176.519 -0.097 0.000 1.310 185 W CA 1.112 58.436 57.345 -0.035 0.000 1.226 185 W CB 1.210 30.672 29.460 0.003 0.000 1.155 185 W HN 0.186 nan 8.180 nan 0.000 0.565 186 T N 0.682 114.759 114.554 -0.796 0.000 2.966 186 T HA 0.226 4.575 4.350 -0.001 0.000 0.254 186 T C 1.384 175.318 174.700 -1.275 0.000 0.961 186 T CA 0.534 62.182 62.100 -0.753 0.000 0.915 186 T CB -0.056 68.567 68.868 -0.408 0.000 1.186 186 T HN 1.429 nan 8.240 nan 0.000 0.505 187 G N 1.703 109.331 108.800 -1.953 0.000 2.162 187 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 187 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 187 G C 0.602 175.240 174.900 -0.437 0.000 0.976 187 G CA 0.522 44.914 45.100 -1.180 0.000 0.655 187 G HN 0.589 nan 8.290 nan 0.000 0.533 188 L N -1.182 119.801 121.223 -0.400 0.000 2.616 188 L HA 0.343 4.683 4.340 -0.001 0.000 0.229 188 L C 1.222 178.012 176.870 -0.135 0.000 1.110 188 L CA 0.438 55.159 54.840 -0.200 0.000 0.884 188 L CB 0.304 42.259 42.059 -0.173 0.000 1.115 188 L HN 0.112 nan 8.230 nan 0.000 0.481 189 K N 0.702 121.012 120.400 -0.151 0.000 2.954 189 K HA 0.300 4.619 4.320 -0.001 0.000 0.171 189 K C -2.500 174.078 176.600 -0.037 0.000 1.079 189 K CA -1.622 54.620 56.287 -0.074 0.000 0.908 189 K CB 0.991 33.455 32.500 -0.061 0.000 1.142 189 K HN -0.187 nan 8.250 nan 0.000 0.613 190 P HA -0.129 nan 4.420 nan 0.000 0.259 190 P C 0.872 178.192 177.300 0.034 0.000 1.163 190 P CA 1.400 64.520 63.100 0.033 0.000 0.760 190 P CB 0.538 32.263 31.700 0.043 0.000 0.762 191 G N 2.893 111.721 108.800 0.046 0.000 2.217 191 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.246 191 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.246 191 G C 0.916 175.850 174.900 0.057 0.000 0.990 191 G CA -0.092 45.031 45.100 0.038 0.000 0.627 191 G HN 0.492 nan 8.290 nan 0.000 0.522 192 K N 0.814 121.253 120.400 0.066 0.000 2.374 192 K HA 0.323 4.642 4.320 -0.001 0.000 0.202 192 K C 0.771 177.455 176.600 0.139 0.000 1.040 192 K CA 0.398 56.742 56.287 0.096 0.000 1.085 192 K CB 0.815 33.355 32.500 0.067 0.000 0.873 192 K HN 0.705 nan 8.250 nan 0.000 0.539 193 E N -0.372 119.921 120.200 0.154 0.000 2.404 193 E HA 0.244 4.593 4.350 -0.001 0.000 0.264 193 E C -0.908 175.912 176.600 0.368 0.000 0.946 193 E CA -1.259 55.296 56.400 0.257 0.000 0.806 193 E CB 1.151 30.979 29.700 0.214 0.000 1.334 193 E HN -0.088 nan 8.360 nan 0.000 0.429 194 F N 2.734 122.896 119.950 0.353 0.000 2.548 194 F HA 0.010 4.537 4.527 -0.000 0.000 0.403 194 F C -2.092 173.885 175.800 0.296 0.000 1.004 194 F CA -0.984 57.201 58.000 0.309 0.000 1.177 194 F CB 0.286 39.513 39.000 0.379 0.000 0.974 194 F HN 0.097 nan 8.300 nan 0.000 0.541 195 P HA -0.045 nan 4.420 nan 0.000 0.263 195 P C -0.848 176.319 177.300 -0.222 0.000 1.195 195 P CA 0.648 63.536 63.100 -0.354 0.000 0.762 195 P CB 0.131 31.587 31.700 -0.407 0.000 0.799 196 H N 1.551 120.712 119.070 0.152 0.000 2.756 196 H HA -0.147 4.409 4.556 -0.001 0.000 0.315 196 H C 1.560 176.991 175.328 0.170 0.000 1.210 196 H CA 0.887 57.058 56.048 0.205 0.000 1.150 196 H CB -1.898 27.985 29.762 0.203 0.000 1.463 196 H HN 0.705 nan 8.280 nan 0.000 0.427 197 G N 0.815 109.631 108.800 0.026 0.000 2.448 197 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 197 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 197 G C 1.537 175.993 174.900 -0.740 0.000 1.127 197 G CA 0.963 45.743 45.100 -0.534 0.000 0.766 197 G HN 0.609 nan 8.290 nan 0.000 0.552 198 D N 0.991 121.028 120.400 -0.604 0.000 2.123 198 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 198 D C 2.311 178.560 176.300 -0.085 0.000 0.976 198 D CA 1.286 55.143 54.000 -0.238 0.000 0.831 198 D CB -0.752 40.199 40.800 0.251 0.000 0.974 198 D HN 0.246 nan 8.370 nan 0.000 0.469 199 S N 0.317 116.027 115.700 0.018 0.000 2.368 199 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 199 S C 1.832 176.239 174.600 -0.323 0.000 1.029 199 S CA 0.600 58.793 58.200 -0.013 0.000 0.988 199 S CB -0.366 62.958 63.200 0.206 0.000 0.838 199 S HN 0.217 nan 8.310 nan 0.000 0.462 200 L N 2.159 123.075 121.223 -0.512 0.000 2.046 200 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 200 L C 2.336 178.944 176.870 -0.436 0.000 1.077 200 L CA 1.893 56.232 54.840 -0.835 0.000 0.747 200 L CB -1.233 40.282 42.059 -0.906 0.000 0.896 200 L HN 0.234 nan 8.230 nan 0.000 0.432 201 A N -1.313 121.387 122.820 -0.199 0.000 1.883 201 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 201 A C 2.394 179.946 177.584 -0.053 0.000 1.186 201 A CA 2.173 54.126 52.037 -0.140 0.000 0.624 201 A CB -1.132 17.297 19.000 -0.953 0.000 0.822 201 A HN 0.531 nan 8.150 nan 0.000 0.444 202 S N -0.234 115.405 115.700 -0.101 0.000 2.400 202 S HA -0.084 4.386 4.470 -0.001 0.000 0.232 202 S C 1.773 176.297 174.600 -0.127 0.000 1.025 202 S CA 1.211 59.374 58.200 -0.061 0.000 0.993 202 S CB -0.436 62.765 63.200 0.002 0.000 0.808 202 S HN 0.490 nan 8.310 nan 0.000 0.478 203 L N -0.307 120.765 121.223 -0.251 0.000 2.046 203 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 203 L C 2.058 178.700 176.870 -0.380 0.000 1.077 203 L CA 1.520 56.148 54.840 -0.353 0.000 0.747 203 L CB -0.488 41.192 42.059 -0.633 0.000 0.896 203 L HN 0.333 nan 8.230 nan 0.000 0.432 204 F N -0.114 119.674 119.950 -0.271 0.000 2.128 204 F HA -0.219 4.308 4.527 0.000 0.000 0.295 204 F C 2.958 178.560 175.800 -0.330 0.000 1.100 204 F CA 1.529 59.366 58.000 -0.272 0.000 1.260 204 F CB -0.339 38.526 39.000 -0.224 0.000 1.009 204 F HN 0.140 nan 8.300 nan 0.000 0.476 205 S N -0.641 114.838 115.700 -0.368 0.000 2.461 205 S HA -0.077 4.393 4.470 -0.001 0.000 0.228 205 S C 1.430 175.969 174.600 -0.102 0.000 1.005 205 S CA 1.012 58.859 58.200 -0.588 0.000 0.942 205 S CB -0.355 61.992 63.200 -1.422 0.000 0.776 205 S HN 0.493 nan 8.310 nan 0.000 0.514 206 E N 0.468 120.644 120.200 -0.039 0.000 2.340 206 E HA 0.155 4.505 4.350 -0.001 0.000 0.198 206 E C 1.554 178.248 176.600 0.156 0.000 0.961 206 E CA 0.440 56.889 56.400 0.081 0.000 0.905 206 E CB 0.253 30.014 29.700 0.102 0.000 0.884 206 E HN 0.661 nan 8.360 nan 0.000 0.491 207 E N 0.312 120.608 120.200 0.160 0.000 2.756 207 E HA 0.146 4.495 4.350 -0.001 0.000 0.192 207 E C 2.028 178.875 176.600 0.412 0.000 1.022 207 E CA -0.127 56.505 56.400 0.386 0.000 1.224 207 E CB 0.258 30.215 29.700 0.430 0.000 1.252 207 E HN -0.018 nan 8.360 nan 0.000 0.494 208 I N 1.033 121.704 120.570 0.168 0.000 2.127 208 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 208 I C 2.512 178.841 176.117 0.353 0.000 1.075 208 I CA 1.472 62.882 61.300 0.182 0.000 1.334 208 I CB -0.238 37.663 38.000 -0.166 0.000 1.040 208 I HN 0.155 nan 8.210 nan 0.000 0.405 209 Y N 2.005 122.387 120.300 0.135 0.000 2.184 209 Y HA -0.100 4.450 4.550 -0.001 0.000 0.290 209 Y C -0.519 175.423 175.900 0.069 0.000 1.129 209 Y CA 1.441 59.616 58.100 0.126 0.000 1.144 209 Y CB -1.495 36.887 38.460 -0.129 0.000 0.995 209 Y HN 0.083 nan 8.280 nan 0.000 0.513 210 P HA -0.128 nan 4.420 nan 0.000 0.216 210 P C 0.488 177.524 177.300 -0.439 0.000 1.153 210 P CA 1.886 64.761 63.100 -0.375 0.000 0.848 210 P CB -0.121 31.125 31.700 -0.755 0.000 0.787 211 F N -1.623 118.431 119.950 0.173 0.000 2.684 211 F HA 0.143 4.670 4.527 0.000 0.000 0.298 211 F C 1.880 177.766 175.800 0.142 0.000 1.120 211 F CA -0.671 57.378 58.000 0.082 0.000 1.332 211 F CB -0.971 37.994 39.000 -0.059 0.000 0.986 211 F HN 0.042 nan 8.300 nan 0.000 0.524 212 C N -1.795 117.721 119.300 0.359 0.000 2.401 212 C HA -0.157 4.303 4.460 -0.001 0.000 0.276 212 C C 2.376 177.538 174.990 0.287 0.000 1.233 212 C CA 0.700 59.941 59.018 0.372 0.000 1.753 212 C CB -1.519 26.374 27.740 0.256 0.000 2.029 212 C HN 0.383 nan 8.230 nan 0.000 0.478 213 V N 1.744 121.839 119.914 0.301 0.000 2.332 213 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 213 V C 2.930 179.147 176.094 0.205 0.000 1.055 213 V CA 2.424 64.903 62.300 0.297 0.000 1.038 213 V CB -0.778 31.153 31.823 0.180 0.000 0.651 213 V HN 0.600 nan 8.190 nan 0.000 0.450 214 K N -1.130 119.334 120.400 0.107 0.000 2.097 214 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 214 K C 2.164 178.735 176.600 -0.048 0.000 1.049 214 K CA 1.632 57.906 56.287 -0.022 0.000 0.933 214 K CB -0.291 32.127 32.500 -0.138 0.000 0.717 214 K HN 0.468 nan 8.250 nan 0.000 0.442 215 Y N -0.607 119.740 120.300 0.079 0.000 2.242 215 Y HA -0.234 4.316 4.550 -0.001 0.000 0.291 215 Y C 2.249 178.132 175.900 -0.029 0.000 1.137 215 Y CA 1.060 59.175 58.100 0.024 0.000 1.181 215 Y CB -0.636 37.851 38.460 0.044 0.000 0.989 215 Y HN 0.109 nan 8.280 nan 0.000 0.527 216 Y N 0.165 120.455 120.300 -0.018 0.000 2.145 216 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 216 Y C 2.452 178.331 175.900 -0.035 0.000 1.145 216 Y CA 1.305 59.329 58.100 -0.127 0.000 1.148 216 Y CB -0.681 37.666 38.460 -0.188 0.000 0.981 216 Y HN 0.038 nan 8.280 nan 0.000 0.507 217 A N -0.123 122.709 122.820 0.020 0.000 1.972 217 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 217 A C 2.216 179.736 177.584 -0.106 0.000 1.169 217 A CA 1.835 53.839 52.037 -0.054 0.000 0.635 217 A CB -0.818 18.193 19.000 0.018 0.000 0.810 217 A HN 0.648 nan 8.150 nan 0.000 0.446 218 E N -0.267 119.891 120.200 -0.070 0.000 2.152 218 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 218 E C 2.039 178.588 176.600 -0.085 0.000 0.983 218 E CA 0.755 57.120 56.400 -0.059 0.000 0.818 218 E CB -0.196 29.496 29.700 -0.014 0.000 0.758 218 E HN 0.553 nan 8.360 nan 0.000 0.467 219 A N 0.753 123.493 122.820 -0.132 0.000 1.930 219 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 219 A C 2.027 179.494 177.584 -0.196 0.000 1.175 219 A CA 1.305 53.246 52.037 -0.161 0.000 0.627 219 A CB -0.323 18.551 19.000 -0.211 0.000 0.815 219 A HN 0.293 nan 8.150 nan 0.000 0.443 220 Q N -1.009 118.628 119.800 -0.271 0.000 2.096 220 Q HA -0.108 4.232 4.340 -0.001 0.000 0.197 220 Q C 2.363 178.285 176.000 -0.130 0.000 0.964 220 Q CA 1.130 56.802 55.803 -0.219 0.000 0.838 220 Q CB -0.215 28.366 28.738 -0.262 0.000 0.906 220 Q HN 0.716 nan 8.270 nan 0.000 0.444 221 R N 1.215 121.647 120.500 -0.114 0.000 2.083 221 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 221 R C 1.019 177.279 176.300 -0.066 0.000 1.137 221 R CA 2.130 58.184 56.100 -0.077 0.000 0.951 221 R CB -0.094 30.165 30.300 -0.067 0.000 0.851 221 R HN 0.171 nan 8.270 nan 0.000 0.434 222 D N 0.692 121.051 120.400 -0.069 0.000 2.084 222 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 222 D C 1.854 178.121 176.300 -0.055 0.000 0.990 222 D CA 1.294 55.260 54.000 -0.056 0.000 0.826 222 D CB -0.147 40.621 40.800 -0.053 0.000 0.971 222 D HN 0.239 nan 8.370 nan 0.000 0.453 223 L N 0.414 121.598 121.223 -0.066 0.000 2.549 223 L HA -0.050 4.289 4.340 -0.001 0.000 0.229 223 L C 2.054 178.894 176.870 -0.051 0.000 1.158 223 L CA 0.627 55.433 54.840 -0.058 0.000 0.842 223 L CB -0.174 41.845 42.059 -0.067 0.000 0.952 223 L HN 0.105 nan 8.230 nan 0.000 0.452 224 E N -0.082 120.086 120.200 -0.053 0.000 2.190 224 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 224 E C 1.299 177.877 176.600 -0.036 0.000 0.978 224 E CA 0.431 56.804 56.400 -0.045 0.000 0.839 224 E CB 0.383 30.054 29.700 -0.049 0.000 0.787 224 E HN 0.417 nan 8.360 nan 0.000 0.473 225 D N 0.677 121.055 120.400 -0.037 0.000 2.234 225 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 225 D C 1.293 177.576 176.300 -0.028 0.000 0.962 225 D CA 0.705 54.687 54.000 -0.031 0.000 0.855 225 D CB 0.147 40.928 40.800 -0.032 0.000 0.951 225 D HN 0.330 nan 8.370 nan 0.000 0.500 226 E N 1.012 121.194 120.200 -0.030 0.000 2.216 226 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 226 E C 0.628 177.214 176.600 -0.024 0.000 0.988 226 E CA 0.116 56.501 56.400 -0.027 0.000 0.834 226 E CB 0.206 29.889 29.700 -0.029 0.000 0.772 226 E HN 0.400 nan 8.360 nan 0.000 0.479 227 E N 0.000 120.185 120.200 -0.025 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 227 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 227 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440