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 2a1k_1_B DATA FIRST_RESID 29 DATA SEQUENCE GEWKLKLDAS GNGQAVIRFL PAKTDDALPF AILVNHGFKK NGKWYIETCS DATA SEQUENCE STHGDYDSCP VCQYISKNDL YNTNKTEYSQ LKRKTSYWAN ILVVKDPQAP DATA SEQUENCE DNEGKVFKYR FGKKIWDKIN AMIAVDTEMG ETPVDVTCPW EGANFVLKVK DATA SEQUENCE QVSGFSNYDE SKFLNQSAIP NIDDESFQKE LFEQMVDLSE MTSKDKFKSF DATA SEQUENCE EELNTKFNQV LG 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 29 G C 0.000 175.137 174.900 0.395 0.000 0.946 29 G CA 0.000 45.262 45.100 0.269 0.000 0.502 30 E N 0.999 121.388 120.200 0.316 0.000 2.197 30 E HA 0.473 4.821 4.350 -0.003 0.000 0.281 30 E C -0.867 175.897 176.600 0.274 0.000 0.995 30 E CA -1.003 55.625 56.400 0.380 0.000 0.808 30 E CB 1.435 31.356 29.700 0.368 0.000 1.093 30 E HN 0.498 nan 8.360 nan 0.000 0.394 31 W N 4.604 125.957 121.300 0.089 0.000 2.376 31 W HA 0.396 5.054 4.660 -0.003 0.000 0.322 31 W C -0.900 175.649 176.519 0.050 0.000 1.160 31 W CA -0.401 56.804 57.345 -0.232 0.000 1.218 31 W CB 0.951 30.116 29.460 -0.493 0.000 1.205 31 W HN 0.418 nan 8.180 nan 0.000 0.559 32 K N 4.537 124.303 120.400 -1.056 0.000 2.469 32 K HA 0.371 4.689 4.320 -0.003 0.000 0.254 32 K C -1.664 174.030 176.600 -1.510 0.000 0.939 32 K CA -1.324 54.433 56.287 -0.884 0.000 0.812 32 K CB 2.053 34.329 32.500 -0.373 0.000 1.301 32 K HN 0.408 nan 8.250 nan 0.000 0.433 33 L N 4.300 124.963 121.223 -0.934 0.000 2.312 33 L HA 0.161 4.499 4.340 -0.003 0.000 0.287 33 L C -0.528 176.174 176.870 -0.279 0.000 1.091 33 L CA -0.110 54.391 54.840 -0.565 0.000 0.846 33 L CB -0.109 41.916 42.059 -0.057 0.000 1.219 33 L HN 0.333 nan 8.230 nan 0.000 0.439 34 K N 5.973 126.213 120.400 -0.267 0.000 2.412 34 K HA 0.226 4.544 4.320 -0.003 0.000 0.281 34 K C -0.544 176.000 176.600 -0.093 0.000 1.027 34 K CA -0.196 55.998 56.287 -0.155 0.000 0.989 34 K CB 0.668 33.089 32.500 -0.131 0.000 0.935 34 K HN 0.560 nan 8.250 nan 0.000 0.475 35 L N 2.347 123.526 121.223 -0.074 0.000 2.360 35 L HA 0.159 4.498 4.340 -0.003 0.000 0.271 35 L C 0.725 177.566 176.870 -0.049 0.000 1.057 35 L CA -0.920 53.884 54.840 -0.060 0.000 0.803 35 L CB 0.988 43.014 42.059 -0.055 0.000 1.207 35 L HN 0.723 nan 8.230 nan 0.000 0.445 36 D N 1.090 121.464 120.400 -0.043 0.000 2.440 36 D HA 0.194 4.832 4.640 -0.003 0.000 0.269 36 D C 0.997 177.278 176.300 -0.032 0.000 1.249 36 D CA -0.115 53.865 54.000 -0.035 0.000 1.055 36 D CB 0.574 41.355 40.800 -0.030 0.000 1.104 36 D HN 0.504 nan 8.370 nan 0.000 0.561 37 A N -0.495 122.309 122.820 -0.027 0.000 1.986 37 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 37 A C 1.968 179.538 177.584 -0.024 0.000 1.171 37 A CA 1.779 53.802 52.037 -0.024 0.000 0.640 37 A CB -0.854 18.134 19.000 -0.020 0.000 0.811 37 A HN 0.446 nan 8.150 nan 0.000 0.451 38 S N -1.528 114.157 115.700 -0.025 0.000 2.605 38 S HA 0.382 4.850 4.470 -0.003 0.000 0.217 38 S C 1.248 175.830 174.600 -0.029 0.000 0.958 38 S CA 0.609 58.794 58.200 -0.025 0.000 0.919 38 S CB 0.044 63.230 63.200 -0.023 0.000 0.780 38 S HN 1.643 nan 8.310 nan 0.000 0.507 39 G N 2.129 110.908 108.800 -0.034 0.000 2.176 39 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 39 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 39 G C -0.291 174.577 174.900 -0.054 0.000 1.024 39 G CA -0.215 44.861 45.100 -0.040 0.000 0.755 39 G HN 0.553 nan 8.290 nan 0.000 0.507 40 N N -0.341 118.326 118.700 -0.055 0.000 2.430 40 N HA 0.671 5.409 4.740 -0.003 0.000 0.298 40 N C 0.280 175.746 175.510 -0.074 0.000 1.130 40 N CA -0.021 52.988 53.050 -0.069 0.000 0.894 40 N CB 1.555 40.010 38.487 -0.054 0.000 1.209 40 N HN 0.426 nan 8.380 nan 0.000 0.503 41 G N 0.156 108.900 108.800 -0.094 0.000 2.659 41 G HA2 0.523 4.481 3.960 -0.003 0.000 0.296 41 G HA3 0.523 4.481 3.960 -0.003 0.000 0.296 41 G C -1.701 173.161 174.900 -0.063 0.000 1.369 41 G CA -0.212 44.843 45.100 -0.074 0.000 0.937 41 G HN 0.434 nan 8.290 nan 0.000 0.485 42 Q N -0.873 118.912 119.800 -0.024 0.000 2.327 42 Q HA 0.653 4.991 4.340 -0.003 0.000 0.265 42 Q C -1.066 174.944 176.000 0.016 0.000 0.993 42 Q CA -0.513 55.276 55.803 -0.025 0.000 0.885 42 Q CB 2.468 31.183 28.738 -0.038 0.000 1.379 42 Q HN 1.357 nan 8.270 nan 0.000 0.408 43 A N 1.603 124.422 122.820 -0.001 0.000 2.583 43 A HA 0.687 5.006 4.320 -0.003 0.000 0.292 43 A C -1.851 175.673 177.584 -0.099 0.000 1.045 43 A CA -0.482 51.557 52.037 0.003 0.000 0.672 43 A CB 1.404 20.496 19.000 0.154 0.000 1.283 43 A HN 0.375 nan 8.150 nan 0.000 0.419 44 V N 2.129 121.961 119.914 -0.136 0.000 2.444 44 V HA 0.654 4.772 4.120 -0.003 0.000 0.294 44 V C -0.159 175.780 176.094 -0.257 0.000 1.022 44 V CA -0.172 62.024 62.300 -0.173 0.000 0.850 44 V CB 1.030 32.783 31.823 -0.118 0.000 0.992 44 V HN 0.963 nan 8.190 nan 0.000 0.426 45 I N 2.015 122.400 120.570 -0.308 0.000 3.002 45 I HA 0.903 5.071 4.170 -0.003 0.000 0.310 45 I C -0.688 175.222 176.117 -0.344 0.000 1.087 45 I CA -1.359 59.668 61.300 -0.454 0.000 1.017 45 I CB 2.474 40.009 38.000 -0.776 0.000 1.226 45 I HN 0.502 nan 8.210 nan 0.000 0.443 46 R N 2.793 123.083 120.500 -0.350 0.000 2.435 46 R HA 0.506 4.844 4.340 -0.003 0.000 0.308 46 R C -1.975 174.209 176.300 -0.194 0.000 0.975 46 R CA -0.668 55.321 56.100 -0.185 0.000 0.867 46 R CB 0.497 30.744 30.300 -0.090 0.000 1.171 46 R HN 0.580 nan 8.270 nan 0.000 0.470 47 F N 4.875 124.861 119.950 0.061 0.000 2.538 47 F HA 0.213 4.738 4.527 -0.003 0.000 0.371 47 F C 0.584 176.370 175.800 -0.023 0.000 1.087 47 F CA 0.041 58.080 58.000 0.064 0.000 1.250 47 F CB 0.488 39.599 39.000 0.184 0.000 1.110 47 F HN 0.211 nan 8.300 nan 0.000 0.570 48 L N 5.662 126.927 121.223 0.070 0.000 2.399 48 L HA 0.434 4.772 4.340 -0.003 0.000 0.265 48 L C -1.856 174.952 176.870 -0.103 0.000 1.089 48 L CA -2.046 52.748 54.840 -0.077 0.000 0.802 48 L CB 0.891 42.833 42.059 -0.195 0.000 1.180 48 L HN 0.394 nan 8.230 nan 0.000 0.454 49 P HA 0.095 nan 4.420 nan 0.000 0.275 49 P C -0.899 176.386 177.300 -0.026 0.000 1.266 49 P CA -0.509 62.580 63.100 -0.019 0.000 0.793 49 P CB 0.596 32.362 31.700 0.110 0.000 1.074 50 A N 0.938 123.785 122.820 0.045 0.000 2.565 50 A HA -0.063 4.255 4.320 -0.003 0.000 0.237 50 A C 1.707 179.381 177.584 0.150 0.000 1.053 50 A CA 0.162 52.240 52.037 0.069 0.000 0.755 50 A CB -0.571 18.486 19.000 0.096 0.000 0.980 50 A HN 0.674 nan 8.150 nan 0.000 0.506 51 K N 0.796 121.264 120.400 0.113 0.000 2.097 51 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 51 K C 0.867 177.632 176.600 0.275 0.000 1.049 51 K CA 1.763 58.167 56.287 0.195 0.000 0.933 51 K CB -0.094 32.466 32.500 0.100 0.000 0.717 51 K HN 0.933 nan 8.250 nan 0.000 0.442 52 T N -2.775 111.877 114.554 0.163 0.000 2.906 52 T HA 0.174 4.522 4.350 -0.003 0.000 0.295 52 T C 0.175 174.935 174.700 0.100 0.000 1.075 52 T CA -0.970 61.199 62.100 0.116 0.000 1.005 52 T CB 1.634 70.546 68.868 0.074 0.000 1.136 52 T HN -0.086 nan 8.240 nan 0.000 0.498 53 D N 0.467 120.911 120.400 0.073 0.000 2.351 53 D HA -0.045 4.593 4.640 -0.003 0.000 0.216 53 D C 1.044 177.379 176.300 0.059 0.000 0.968 53 D CA 0.826 54.866 54.000 0.066 0.000 0.899 53 D CB 0.176 41.003 40.800 0.044 0.000 0.907 53 D HN 0.570 nan 8.370 nan 0.000 0.514 54 D N 0.067 120.500 120.400 0.054 0.000 2.213 54 D HA 0.029 4.667 4.640 -0.003 0.000 0.205 54 D C 1.170 177.503 176.300 0.055 0.000 0.961 54 D CA 0.265 54.294 54.000 0.047 0.000 0.853 54 D CB 0.296 41.119 40.800 0.037 0.000 0.967 54 D HN 0.084 nan 8.370 nan 0.000 0.496 55 A N 0.468 123.327 122.820 0.064 0.000 2.336 55 A HA 0.494 4.813 4.320 -0.003 0.000 0.278 55 A C -0.322 177.310 177.584 0.081 0.000 1.371 55 A CA -0.152 51.926 52.037 0.068 0.000 0.842 55 A CB 0.407 19.447 19.000 0.066 0.000 1.363 55 A HN 0.035 nan 8.150 nan 0.000 0.517 56 L N -1.090 120.184 121.223 0.085 0.000 2.333 56 L HA 0.513 4.851 4.340 -0.003 0.000 0.263 56 L C -1.629 175.278 176.870 0.063 0.000 1.014 56 L CA -1.400 53.503 54.840 0.106 0.000 0.820 56 L CB 1.529 43.677 42.059 0.149 0.000 1.352 56 L HN 0.503 nan 8.230 nan 0.000 0.421 57 P HA 0.020 nan 4.420 nan 0.000 0.229 57 P C -0.368 176.620 177.300 -0.520 0.000 1.160 57 P CA 1.033 63.970 63.100 -0.271 0.000 0.777 57 P CB 0.349 31.837 31.700 -0.353 0.000 0.814 58 F N -0.043 120.064 119.950 0.262 0.000 2.599 58 F HA 0.636 5.161 4.527 -0.003 0.000 0.311 58 F C -0.109 175.811 175.800 0.201 0.000 1.076 58 F CA -1.310 56.871 58.000 0.302 0.000 0.937 58 F CB 1.610 40.869 39.000 0.431 0.000 1.282 58 F HN -0.232 nan 8.300 nan 0.000 0.460 59 A N 2.773 125.823 122.820 0.382 0.000 2.355 59 A HA 0.870 5.188 4.320 -0.003 0.000 0.317 59 A C -1.031 176.613 177.584 0.101 0.000 1.094 59 A CA -0.598 51.572 52.037 0.221 0.000 0.764 59 A CB 0.745 19.874 19.000 0.214 0.000 1.230 59 A HN 0.696 nan 8.150 nan 0.000 0.448 60 I N 2.225 122.773 120.570 -0.037 0.000 2.377 60 I HA 0.496 4.665 4.170 -0.003 0.000 0.293 60 I C -1.002 175.004 176.117 -0.185 0.000 0.987 60 I CA -0.763 60.354 61.300 -0.305 0.000 1.185 60 I CB 1.737 39.523 38.000 -0.358 0.000 1.341 60 I HN 0.541 nan 8.210 nan 0.000 0.455 61 L N 7.555 128.609 121.223 -0.281 0.000 2.470 61 L HA 0.551 4.889 4.340 -0.003 0.000 0.268 61 L C -1.039 175.705 176.870 -0.210 0.000 0.964 61 L CA -0.391 54.376 54.840 -0.122 0.000 0.839 61 L CB 1.956 44.016 42.059 0.001 0.000 1.276 61 L HN 0.282 nan 8.230 nan 0.000 0.403 62 V N 5.074 124.907 119.914 -0.134 0.000 2.532 62 V HA 0.660 4.778 4.120 -0.003 0.000 0.295 62 V C -0.183 175.829 176.094 -0.137 0.000 1.041 62 V CA -0.657 61.535 62.300 -0.181 0.000 0.926 62 V CB 1.633 33.337 31.823 -0.197 0.000 0.992 62 V HN 0.854 nan 8.190 nan 0.000 0.457 63 N N 1.205 119.792 118.700 -0.188 0.000 2.571 63 N HA 0.549 5.287 4.740 -0.003 0.000 0.273 63 N C -1.409 173.969 175.510 -0.220 0.000 1.340 63 N CA -0.701 52.274 53.050 -0.125 0.000 0.789 63 N CB 2.265 40.713 38.487 -0.065 0.000 1.514 63 N HN 0.660 nan 8.380 nan 0.000 0.499 64 H N -0.692 118.475 119.070 0.161 0.000 2.637 64 H HA 0.602 5.156 4.556 -0.003 0.000 0.363 64 H C -0.499 175.022 175.328 0.320 0.000 1.131 64 H CA -0.633 55.591 56.048 0.294 0.000 1.183 64 H CB 2.235 32.269 29.762 0.454 0.000 1.637 64 H HN 0.750 nan 8.280 nan 0.000 0.531 65 G N 2.783 111.899 108.800 0.527 0.000 2.513 65 G HA2 0.474 4.432 3.960 -0.003 0.000 0.282 65 G HA3 0.474 4.432 3.960 -0.003 0.000 0.282 65 G C -1.584 173.677 174.900 0.600 0.000 1.397 65 G CA -0.639 44.722 45.100 0.435 0.000 1.291 65 G HN 0.439 nan 8.290 nan 0.000 0.596 66 F N -0.368 119.838 119.950 0.426 0.000 2.713 66 F HA 0.830 5.356 4.527 -0.003 0.000 0.311 66 F C -1.071 174.540 175.800 -0.315 0.000 1.141 66 F CA -1.527 56.523 58.000 0.085 0.000 0.939 66 F CB 1.966 40.994 39.000 0.046 0.000 1.325 66 F HN 0.424 nan 8.300 nan 0.000 0.453 67 K N 1.887 121.931 120.400 -0.594 0.000 2.270 67 K HA 0.705 5.023 4.320 -0.003 0.000 0.255 67 K C -1.713 174.695 176.600 -0.320 0.000 0.936 67 K CA -0.839 54.902 56.287 -0.912 0.000 0.809 67 K CB 1.745 33.259 32.500 -1.643 0.000 1.131 67 K HN 0.731 nan 8.250 nan 0.000 0.427 68 K N 2.227 122.484 120.400 -0.239 0.000 2.513 68 K HA 0.309 4.627 4.320 -0.003 0.000 0.251 68 K C -1.148 175.374 176.600 -0.130 0.000 0.939 68 K CA -0.541 55.673 56.287 -0.121 0.000 0.793 68 K CB 1.449 33.920 32.500 -0.048 0.000 1.241 68 K HN 0.744 nan 8.250 nan 0.000 0.431 69 N N 2.046 120.684 118.700 -0.103 0.000 2.714 69 N HA -0.239 4.499 4.740 -0.003 0.000 0.252 69 N C 0.399 175.863 175.510 -0.078 0.000 1.014 69 N CA 1.418 54.421 53.050 -0.079 0.000 0.735 69 N CB -1.084 37.362 38.487 -0.069 0.000 0.924 69 N HN 1.069 nan 8.380 nan 0.000 0.540 70 G N -1.182 107.559 108.800 -0.099 0.000 2.155 70 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.257 70 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.257 70 G C -0.056 174.808 174.900 -0.061 0.000 0.983 70 G CA 1.099 46.157 45.100 -0.070 0.000 0.676 70 G HN 0.591 nan 8.290 nan 0.000 0.528 71 K N -1.259 119.067 120.400 -0.124 0.000 2.375 71 K HA 0.551 4.870 4.320 -0.003 0.000 0.249 71 K C -1.020 175.482 176.600 -0.163 0.000 0.942 71 K CA -0.916 55.333 56.287 -0.063 0.000 0.806 71 K CB 1.695 34.174 32.500 -0.034 0.000 1.227 71 K HN 0.096 nan 8.250 nan 0.000 0.430 72 W N 1.463 122.720 121.300 -0.071 0.000 2.496 72 W HA 0.294 4.952 4.660 -0.003 0.000 0.327 72 W C -0.538 175.874 176.519 -0.179 0.000 1.086 72 W CA -0.410 56.863 57.345 -0.120 0.000 1.222 72 W CB 0.865 30.265 29.460 -0.099 0.000 1.304 72 W HN 0.454 nan 8.180 nan 0.000 0.547 73 Y N 4.721 124.890 120.300 -0.219 0.000 2.345 73 Y HA 0.599 5.147 4.550 -0.003 0.000 0.331 73 Y C -0.856 174.911 175.900 -0.221 0.000 0.959 73 Y CA -1.095 56.785 58.100 -0.366 0.000 1.204 73 Y CB 0.353 38.297 38.460 -0.861 0.000 1.135 73 Y HN 0.279 nan 8.280 nan 0.000 0.477 74 I N 7.004 127.369 120.570 -0.341 0.000 2.493 74 I HA 0.389 4.557 4.170 -0.003 0.000 0.279 74 I C -1.076 174.864 176.117 -0.295 0.000 1.045 74 I CA -0.411 60.790 61.300 -0.166 0.000 1.106 74 I CB 1.075 39.007 38.000 -0.114 0.000 1.216 74 I HN 0.481 nan 8.210 nan 0.000 0.459 75 E N 3.105 123.186 120.200 -0.199 0.000 2.413 75 E HA 0.373 4.721 4.350 -0.003 0.000 0.277 75 E C -0.614 176.003 176.600 0.029 0.000 0.958 75 E CA -0.660 55.645 56.400 -0.159 0.000 0.779 75 E CB 2.409 31.925 29.700 -0.307 0.000 1.278 75 E HN 0.530 nan 8.360 nan 0.000 0.456 76 T N -1.965 112.575 114.554 -0.024 0.000 2.860 76 T HA 0.254 4.602 4.350 -0.003 0.000 0.299 76 T C 0.460 175.282 174.700 0.205 0.000 1.045 76 T CA -0.649 61.443 62.100 -0.013 0.000 1.071 76 T CB 0.777 69.449 68.868 -0.327 0.000 0.985 76 T HN 0.497 nan 8.240 nan 0.000 0.537 77 C N 2.871 122.310 119.300 0.231 0.000 2.322 77 C HA 0.535 4.994 4.460 -0.003 0.000 0.324 77 C C 1.918 176.981 174.990 0.120 0.000 1.284 77 C CA -0.086 59.062 59.018 0.216 0.000 1.606 77 C CB 0.009 27.776 27.740 0.045 0.000 2.251 77 C HN 1.070 nan 8.230 nan 0.000 0.502 78 S N 3.217 118.886 115.700 -0.052 0.000 2.469 78 S HA -0.174 4.294 4.470 -0.003 0.000 0.238 78 S C 1.792 175.925 174.600 -0.779 0.000 0.998 78 S CA 1.437 59.300 58.200 -0.562 0.000 0.957 78 S CB -0.528 62.488 63.200 -0.308 0.000 0.764 78 S HN 1.213 nan 8.310 nan 0.000 0.514 79 S N 1.635 116.984 115.700 -0.586 0.000 2.469 79 S HA -0.152 4.316 4.470 -0.003 0.000 0.238 79 S C 1.684 175.946 174.600 -0.563 0.000 0.998 79 S CA 1.374 59.060 58.200 -0.856 0.000 0.957 79 S CB -1.361 61.098 63.200 -1.236 0.000 0.764 79 S HN 0.511 nan 8.310 nan 0.000 0.514 80 T N 2.419 116.712 114.554 -0.435 0.000 2.665 80 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 80 T C 1.238 175.818 174.700 -0.199 0.000 1.035 80 T CA 1.801 63.766 62.100 -0.224 0.000 1.151 80 T CB -0.626 68.274 68.868 0.052 0.000 0.862 80 T HN 0.903 nan 8.240 nan 0.000 0.438 81 H N -0.867 118.062 119.070 -0.235 0.000 2.524 81 H HA 0.527 5.081 4.556 -0.003 0.000 0.297 81 H C 1.370 176.618 175.328 -0.132 0.000 1.115 81 H CA 0.151 56.093 56.048 -0.177 0.000 1.027 81 H CB -0.440 29.188 29.762 -0.225 0.000 1.591 81 H HN 0.453 nan 8.280 nan 0.000 0.543 82 G N 1.519 110.229 108.800 -0.151 0.000 2.155 82 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.257 82 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.257 82 G C -0.195 174.698 174.900 -0.012 0.000 0.983 82 G CA 0.496 45.581 45.100 -0.027 0.000 0.676 82 G HN 0.574 nan 8.290 nan 0.000 0.528 83 D N -0.564 119.719 120.400 -0.196 0.000 2.493 83 D HA 0.521 5.159 4.640 -0.003 0.000 0.235 83 D C 1.090 177.303 176.300 -0.145 0.000 1.117 83 D CA -0.968 52.969 54.000 -0.105 0.000 0.930 83 D CB -0.053 40.687 40.800 -0.100 0.000 1.010 83 D HN 0.210 nan 8.370 nan 0.000 0.514 84 Y N 1.087 121.347 120.300 -0.068 0.000 2.314 84 Y HA -0.062 4.487 4.550 -0.002 0.000 0.293 84 Y C 2.005 177.897 175.900 -0.014 0.000 1.129 84 Y CA 0.959 59.040 58.100 -0.032 0.000 1.201 84 Y CB 0.006 38.454 38.460 -0.019 0.000 0.999 84 Y HN 0.368 nan 8.280 nan 0.000 0.541 85 D N -0.854 119.609 120.400 0.104 0.000 2.219 85 D HA -0.125 4.513 4.640 -0.003 0.000 0.205 85 D C 1.697 177.971 176.300 -0.043 0.000 0.970 85 D CA 1.278 55.281 54.000 0.005 0.000 0.851 85 D CB -0.029 40.735 40.800 -0.059 0.000 0.943 85 D HN 0.057 nan 8.370 nan 0.000 0.488 86 S N -0.825 114.883 115.700 0.014 0.000 2.607 86 S HA 0.027 4.495 4.470 -0.003 0.000 0.224 86 S C 0.411 175.220 174.600 0.348 0.000 0.969 86 S CA -0.111 58.169 58.200 0.132 0.000 0.927 86 S CB -0.265 62.987 63.200 0.086 0.000 0.772 86 S HN 0.443 nan 8.310 nan 0.000 0.533 87 C N 3.242 122.687 119.300 0.240 0.000 2.301 87 C HA 0.512 4.970 4.460 -0.003 0.000 0.323 87 C C -1.778 173.296 174.990 0.139 0.000 1.265 87 C CA -2.337 56.793 59.018 0.187 0.000 1.503 87 C CB 0.933 28.735 27.740 0.104 0.000 2.195 87 C HN 0.220 nan 8.230 nan 0.000 0.477 88 P HA -0.080 nan 4.420 nan 0.000 0.221 88 P C 1.476 178.363 177.300 -0.689 0.000 1.150 88 P CA 1.265 64.240 63.100 -0.208 0.000 0.800 88 P CB 0.069 31.541 31.700 -0.380 0.000 0.787 89 V N -0.548 118.856 119.914 -0.851 0.000 2.379 89 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 89 V C 2.695 178.539 176.094 -0.417 0.000 1.044 89 V CA 1.740 63.437 62.300 -1.005 0.000 1.036 89 V CB -1.609 29.456 31.823 -1.263 0.000 0.664 89 V HN 0.157 nan 8.190 nan 0.000 0.453 90 C N -0.428 118.761 119.300 -0.185 0.000 2.425 90 C HA -0.163 4.295 4.460 -0.003 0.000 0.277 90 C C 2.897 177.938 174.990 0.085 0.000 1.280 90 C CA 0.880 59.949 59.018 0.085 0.000 1.744 90 C CB -0.988 26.896 27.740 0.240 0.000 1.989 90 C HN 0.583 nan 8.230 nan 0.000 0.491 91 Q N -0.943 118.890 119.800 0.054 0.000 2.096 91 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 91 Q C 2.022 178.080 176.000 0.097 0.000 0.982 91 Q CA 2.001 57.855 55.803 0.084 0.000 0.850 91 Q CB -0.354 28.456 28.738 0.120 0.000 0.901 91 Q HN 0.862 nan 8.270 nan 0.000 0.422 92 Y N 0.817 121.082 120.300 -0.059 0.000 2.200 92 Y HA -0.174 4.375 4.550 -0.003 0.000 0.290 92 Y C 1.917 177.828 175.900 0.019 0.000 1.137 92 Y CA 1.202 59.304 58.100 0.004 0.000 1.163 92 Y CB -0.069 38.405 38.460 0.023 0.000 0.988 92 Y HN 0.012 nan 8.280 nan 0.000 0.518 93 I N -1.113 119.545 120.570 0.147 0.000 2.179 93 I HA -0.332 3.836 4.170 -0.003 0.000 0.242 93 I C 2.762 178.917 176.117 0.063 0.000 1.088 93 I CA 1.697 63.078 61.300 0.135 0.000 1.357 93 I CB -0.570 37.559 38.000 0.215 0.000 1.051 93 I HN 0.210 nan 8.210 nan 0.000 0.409 94 S N 0.658 116.390 115.700 0.053 0.000 2.338 94 S HA -0.246 4.222 4.470 -0.003 0.000 0.218 94 S C 2.155 176.738 174.600 -0.030 0.000 1.032 94 S CA 1.719 59.926 58.200 0.012 0.000 0.999 94 S CB -0.194 63.013 63.200 0.011 0.000 0.905 94 S HN 0.305 nan 8.310 nan 0.000 0.439 95 K N 0.793 121.170 120.400 -0.039 0.000 2.074 95 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 95 K C 1.303 177.836 176.600 -0.111 0.000 1.048 95 K CA 1.815 58.065 56.287 -0.062 0.000 0.926 95 K CB -0.208 32.266 32.500 -0.043 0.000 0.713 95 K HN 0.340 nan 8.250 nan 0.000 0.444 96 N N 1.095 119.679 118.700 -0.193 0.000 2.336 96 N HA -0.076 4.662 4.740 -0.003 0.000 0.189 96 N C -0.502 174.937 175.510 -0.119 0.000 1.113 96 N CA 0.695 53.615 53.050 -0.217 0.000 0.858 96 N CB 0.164 38.386 38.487 -0.442 0.000 0.970 96 N HN 0.263 nan 8.380 nan 0.000 0.471 97 D N 0.770 121.128 120.400 -0.071 0.000 2.702 97 D HA -0.195 4.443 4.640 -0.003 0.000 0.233 97 D C 1.081 177.378 176.300 -0.006 0.000 1.164 97 D CA 0.140 54.123 54.000 -0.028 0.000 0.638 97 D CB -1.147 39.633 40.800 -0.033 0.000 1.041 97 D HN 0.263 nan 8.370 nan 0.000 0.422 98 L N -0.724 120.510 121.223 0.019 0.000 2.051 98 L HA -0.276 4.062 4.340 -0.003 0.000 0.214 98 L C 2.110 179.003 176.870 0.039 0.000 1.076 98 L CA 2.005 56.885 54.840 0.066 0.000 0.758 98 L CB -0.580 41.590 42.059 0.185 0.000 0.890 98 L HN 0.432 nan 8.230 nan 0.000 0.433 99 Y N 1.163 121.336 120.300 -0.212 0.000 2.151 99 Y HA -0.297 4.251 4.550 -0.003 0.000 0.284 99 Y C 2.401 178.152 175.900 -0.248 0.000 1.166 99 Y CA 1.995 59.785 58.100 -0.517 0.000 1.163 99 Y CB -0.070 37.968 38.460 -0.704 0.000 0.974 99 Y HN 0.279 nan 8.280 nan 0.000 0.511 100 N N -1.437 117.268 118.700 0.008 0.000 2.373 100 N HA -0.025 4.713 4.740 -0.003 0.000 0.181 100 N C 1.332 176.813 175.510 -0.048 0.000 1.082 100 N CA 1.337 54.378 53.050 -0.014 0.000 0.885 100 N CB 0.113 38.626 38.487 0.043 0.000 0.977 100 N HN 0.508 nan 8.380 nan 0.000 0.462 101 T N -3.405 111.122 114.554 -0.044 0.000 3.040 101 T HA 0.191 4.539 4.350 -0.003 0.000 0.266 101 T C 0.301 174.980 174.700 -0.034 0.000 1.005 101 T CA -0.230 61.847 62.100 -0.038 0.000 0.906 101 T CB 0.304 69.151 68.868 -0.035 0.000 1.082 101 T HN -0.140 nan 8.240 nan 0.000 0.531 102 N N 0.783 119.463 118.700 -0.034 0.000 3.029 102 N HA 0.220 4.958 4.740 -0.003 0.000 0.198 102 N C 0.371 175.884 175.510 0.004 0.000 1.444 102 N CA -0.232 52.812 53.050 -0.010 0.000 0.784 102 N CB 1.000 39.496 38.487 0.014 0.000 1.539 102 N HN 0.161 nan 8.380 nan 0.000 0.582 103 K N -0.460 119.910 120.400 -0.049 0.000 2.059 103 K HA -0.145 4.174 4.320 -0.003 0.000 0.212 103 K C 1.294 177.920 176.600 0.045 0.000 1.050 103 K CA 2.140 58.397 56.287 -0.051 0.000 0.927 103 K CB 0.031 32.467 32.500 -0.106 0.000 0.714 103 K HN 0.324 nan 8.250 nan 0.000 0.447 104 T N 0.953 115.522 114.554 0.025 0.000 2.684 104 T HA -0.209 4.139 4.350 -0.003 0.000 0.267 104 T C 1.863 176.586 174.700 0.039 0.000 1.036 104 T CA 1.910 64.029 62.100 0.032 0.000 1.148 104 T CB -0.229 68.650 68.868 0.018 0.000 0.863 104 T HN 0.350 nan 8.240 nan 0.000 0.436 105 E N 0.163 120.388 120.200 0.042 0.000 2.047 105 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 105 E C 1.924 178.548 176.600 0.040 0.000 0.987 105 E CA 1.031 57.448 56.400 0.028 0.000 0.799 105 E CB -0.484 29.249 29.700 0.054 0.000 0.752 105 E HN 0.622 nan 8.360 nan 0.000 0.449 106 Y N 0.595 120.889 120.300 -0.011 0.000 2.097 106 Y HA -0.241 4.307 4.550 -0.003 0.000 0.282 106 Y C 2.570 178.490 175.900 0.033 0.000 1.152 106 Y CA 2.105 60.218 58.100 0.021 0.000 1.136 106 Y CB -0.933 37.542 38.460 0.026 0.000 0.975 106 Y HN 0.132 nan 8.280 nan 0.000 0.498 107 S N -0.517 115.203 115.700 0.032 0.000 2.440 107 S HA -0.223 4.245 4.470 -0.003 0.000 0.240 107 S C 1.854 176.419 174.600 -0.059 0.000 1.014 107 S CA 1.553 59.737 58.200 -0.026 0.000 0.980 107 S CB -0.275 62.967 63.200 0.069 0.000 0.775 107 S HN 0.624 nan 8.310 nan 0.000 0.499 108 Q N 0.237 119.999 119.800 -0.064 0.000 2.107 108 Q HA 0.168 4.506 4.340 -0.003 0.000 0.195 108 Q C 2.222 178.170 176.000 -0.086 0.000 0.964 108 Q CA 0.964 56.746 55.803 -0.034 0.000 0.833 108 Q CB -0.325 28.376 28.738 -0.062 0.000 0.910 108 Q HN 0.549 nan 8.270 nan 0.000 0.465 109 L N 1.628 122.684 121.223 -0.280 0.000 2.446 109 L HA 0.060 4.399 4.340 -0.003 0.000 0.219 109 L C 1.040 177.881 176.870 -0.048 0.000 1.116 109 L CA -0.031 54.602 54.840 -0.346 0.000 0.844 109 L CB -0.488 41.253 42.059 -0.530 0.000 0.970 109 L HN 0.126 nan 8.230 nan 0.000 0.457 110 K N 2.727 122.944 120.400 -0.305 0.000 2.591 110 K HA -0.061 4.258 4.320 -0.003 0.000 0.280 110 K C 0.022 176.577 176.600 -0.074 0.000 0.964 110 K CA -0.161 55.894 56.287 -0.387 0.000 1.014 110 K CB 0.345 32.337 32.500 -0.847 0.000 0.877 110 K HN 0.226 nan 8.250 nan 0.000 0.502 111 R N 1.901 122.354 120.500 -0.077 0.000 2.594 111 R HA 0.151 4.489 4.340 -0.003 0.000 0.272 111 R C -0.738 175.445 176.300 -0.194 0.000 1.074 111 R CA -0.372 55.519 56.100 -0.349 0.000 1.105 111 R CB 0.329 30.478 30.300 -0.251 0.000 1.008 111 R HN 0.565 nan 8.270 nan 0.000 0.472 112 K N 1.977 122.244 120.400 -0.222 0.000 2.413 112 K HA 0.230 4.548 4.320 -0.003 0.000 0.257 112 K C -0.939 175.548 176.600 -0.188 0.000 0.946 112 K CA -0.605 55.599 56.287 -0.137 0.000 0.823 112 K CB 2.457 34.908 32.500 -0.082 0.000 1.109 112 K HN 0.541 nan 8.250 nan 0.000 0.427 113 T N 1.176 115.611 114.554 -0.198 0.000 2.856 113 T HA 0.190 4.538 4.350 -0.003 0.000 0.292 113 T C -0.049 174.377 174.700 -0.456 0.000 0.980 113 T CA -0.236 61.655 62.100 -0.348 0.000 1.091 113 T CB 1.241 69.878 68.868 -0.385 0.000 0.936 113 T HN 0.483 nan 8.240 nan 0.000 0.503 114 S N 1.870 117.192 115.700 -0.629 0.000 2.600 114 S HA 0.740 5.208 4.470 -0.003 0.000 0.300 114 S C -1.808 172.168 174.600 -1.040 0.000 1.087 114 S CA -0.702 57.101 58.200 -0.663 0.000 0.965 114 S CB 0.704 63.625 63.200 -0.465 0.000 1.089 114 S HN 0.568 nan 8.310 nan 0.000 0.496 115 Y N 0.686 120.479 120.300 -0.846 0.000 2.442 115 Y HA 0.575 5.123 4.550 -0.003 0.000 0.344 115 Y C -0.880 174.456 175.900 -0.940 0.000 0.976 115 Y CA -0.680 56.829 58.100 -0.985 0.000 1.040 115 Y CB 1.381 38.855 38.460 -1.642 0.000 1.228 115 Y HN 0.703 nan 8.280 nan 0.000 0.451 116 W N 1.818 123.043 121.300 -0.125 0.000 2.666 116 W HA 0.823 5.481 4.660 -0.003 0.000 0.334 116 W C -0.591 176.156 176.519 0.381 0.000 1.051 116 W CA -0.642 56.762 57.345 0.099 0.000 1.224 116 W CB 2.104 31.598 29.460 0.057 0.000 1.405 116 W HN 0.644 nan 8.180 nan 0.000 0.513 117 A N 2.385 125.694 122.820 0.816 0.000 2.609 117 A HA 0.581 4.900 4.320 -0.003 0.000 0.291 117 A C -1.405 176.495 177.584 0.526 0.000 1.096 117 A CA -0.946 51.489 52.037 0.664 0.000 0.684 117 A CB 1.474 21.067 19.000 0.988 0.000 1.282 117 A HN 0.561 nan 8.150 nan 0.000 0.412 118 N N 0.832 119.708 118.700 0.294 0.000 2.438 118 N HA 0.641 5.379 4.740 -0.003 0.000 0.282 118 N C -0.699 174.909 175.510 0.163 0.000 1.037 118 N CA -0.001 53.165 53.050 0.193 0.000 0.942 118 N CB 1.403 39.911 38.487 0.034 0.000 1.136 118 N HN 0.741 nan 8.380 nan 0.000 0.481 119 I N -1.367 119.280 120.570 0.128 0.000 2.934 119 I HA 0.571 4.740 4.170 -0.003 0.000 0.306 119 I C -1.204 174.859 176.117 -0.090 0.000 1.110 119 I CA -1.231 60.046 61.300 -0.039 0.000 1.019 119 I CB 2.121 39.999 38.000 -0.204 0.000 1.227 119 I HN 0.142 nan 8.210 nan 0.000 0.434 120 L N 5.412 126.534 121.223 -0.169 0.000 2.294 120 L HA 0.534 4.872 4.340 -0.003 0.000 0.283 120 L C -0.770 175.972 176.870 -0.213 0.000 1.015 120 L CA -0.440 54.311 54.840 -0.149 0.000 0.831 120 L CB 1.428 43.415 42.059 -0.120 0.000 1.217 120 L HN 0.536 nan 8.230 nan 0.000 0.420 121 V N 6.814 126.607 119.914 -0.201 0.000 2.479 121 V HA 0.062 4.180 4.120 -0.003 0.000 0.281 121 V C 1.098 177.086 176.094 -0.175 0.000 1.031 121 V CA 0.187 62.290 62.300 -0.328 0.000 1.038 121 V CB 1.025 32.654 31.823 -0.322 0.000 0.981 121 V HN 0.810 nan 8.190 nan 0.000 0.478 122 V N 4.239 124.038 119.914 -0.191 0.000 2.391 122 V HA 0.190 4.309 4.120 -0.003 0.000 0.237 122 V C 0.839 176.889 176.094 -0.074 0.000 1.046 122 V CA 0.978 63.214 62.300 -0.106 0.000 1.053 122 V CB -0.074 31.688 31.823 -0.101 0.000 0.704 122 V HN 0.647 nan 8.190 nan 0.000 0.475 123 K N 1.236 121.584 120.400 -0.087 0.000 2.397 123 K HA 0.461 4.780 4.320 -0.003 0.000 0.253 123 K C -1.583 175.005 176.600 -0.020 0.000 0.932 123 K CA -0.235 56.027 56.287 -0.042 0.000 0.795 123 K CB 1.692 34.168 32.500 -0.040 0.000 1.159 123 K HN 0.189 nan 8.250 nan 0.000 0.424 124 D N 4.455 124.873 120.400 0.031 0.000 2.517 124 D HA 0.291 4.929 4.640 -0.003 0.000 0.263 124 D C -1.992 174.352 176.300 0.073 0.000 1.233 124 D CA -1.989 52.070 54.000 0.099 0.000 0.849 124 D CB 1.323 42.234 40.800 0.185 0.000 1.261 124 D HN 0.021 nan 8.370 nan 0.000 0.516 125 P HA -0.208 nan 4.420 nan 0.000 0.217 125 P C 1.348 178.664 177.300 0.026 0.000 1.158 125 P CA 1.258 64.373 63.100 0.025 0.000 0.887 125 P CB 0.340 32.046 31.700 0.011 0.000 0.792 126 Q N -1.594 118.223 119.800 0.028 0.000 2.364 126 Q HA 0.053 4.391 4.340 -0.003 0.000 0.207 126 Q C 0.822 176.833 176.000 0.018 0.000 0.970 126 Q CA 1.121 56.931 55.803 0.012 0.000 0.888 126 Q CB -0.097 28.637 28.738 -0.007 0.000 0.951 126 Q HN 0.185 nan 8.270 nan 0.000 0.469 127 A N 0.099 122.948 122.820 0.048 0.000 3.474 127 A HA 0.383 4.701 4.320 -0.003 0.000 0.251 127 A C -2.135 175.501 177.584 0.087 0.000 1.062 127 A CA -0.853 51.219 52.037 0.058 0.000 0.945 127 A CB 0.570 19.600 19.000 0.051 0.000 1.296 127 A HN -0.080 nan 8.150 nan 0.000 0.592 128 P HA -0.211 nan 4.420 nan 0.000 0.218 128 P C 0.662 178.009 177.300 0.077 0.000 1.147 128 P CA 1.670 64.807 63.100 0.062 0.000 0.827 128 P CB 0.229 31.954 31.700 0.041 0.000 0.778 129 D N -2.082 118.369 120.400 0.085 0.000 2.350 129 D HA -0.087 4.551 4.640 -0.003 0.000 0.216 129 D C 1.620 178.015 176.300 0.158 0.000 0.968 129 D CA 0.616 54.676 54.000 0.100 0.000 0.894 129 D CB -0.397 40.457 40.800 0.090 0.000 0.909 129 D HN 0.120 nan 8.370 nan 0.000 0.520 130 N N 0.586 119.403 118.700 0.195 0.000 2.376 130 N HA -0.037 4.701 4.740 -0.003 0.000 0.177 130 N C -0.102 175.562 175.510 0.257 0.000 1.024 130 N CA 0.290 53.532 53.050 0.321 0.000 0.893 130 N CB 0.102 38.778 38.487 0.316 0.000 0.980 130 N HN 0.390 nan 8.380 nan 0.000 0.439 131 E N 0.196 120.477 120.200 0.136 0.000 2.568 131 E HA 0.112 4.461 4.350 -0.003 0.000 0.262 131 E C 0.921 177.557 176.600 0.060 0.000 0.961 131 E CA 0.660 57.101 56.400 0.068 0.000 0.945 131 E CB 0.148 29.873 29.700 0.042 0.000 0.924 131 E HN 0.348 nan 8.360 nan 0.000 0.467 132 G N 2.661 111.479 108.800 0.030 0.000 2.184 132 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.264 132 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.264 132 G C 0.075 174.965 174.900 -0.016 0.000 0.975 132 G CA 0.514 45.631 45.100 0.029 0.000 0.642 132 G HN 0.432 nan 8.290 nan 0.000 0.536 133 K N -0.485 119.900 120.400 -0.025 0.000 2.166 133 K HA 0.706 5.024 4.320 -0.003 0.000 0.245 133 K C -0.334 176.074 176.600 -0.320 0.000 0.967 133 K CA -0.904 55.263 56.287 -0.199 0.000 0.863 133 K CB 2.708 35.059 32.500 -0.249 0.000 1.107 133 K HN 0.005 nan 8.250 nan 0.000 0.436 134 V N 2.950 122.543 119.914 -0.535 0.000 2.483 134 V HA 0.501 4.619 4.120 -0.003 0.000 0.295 134 V C -0.931 174.807 176.094 -0.593 0.000 1.035 134 V CA -0.436 61.620 62.300 -0.406 0.000 0.896 134 V CB 0.469 32.122 31.823 -0.284 0.000 0.986 134 V HN 0.557 nan 8.190 nan 0.000 0.447 135 F N 2.187 122.149 119.950 0.020 0.000 2.692 135 F HA 0.610 5.135 4.527 -0.003 0.000 0.320 135 F C 0.015 175.930 175.800 0.192 0.000 1.123 135 F CA -1.303 56.773 58.000 0.127 0.000 0.961 135 F CB 1.552 40.699 39.000 0.245 0.000 1.383 135 F HN 0.400 nan 8.300 nan 0.000 0.483 136 K N 0.110 120.808 120.400 0.496 0.000 2.098 136 K HA 0.667 4.985 4.320 -0.003 0.000 0.258 136 K C -1.954 175.110 176.600 0.772 0.000 0.973 136 K CA -0.637 55.954 56.287 0.507 0.000 0.898 136 K CB 2.151 34.834 32.500 0.304 0.000 1.057 136 K HN 0.673 nan 8.250 nan 0.000 0.447 137 Y N 0.910 121.637 120.300 0.713 0.000 2.504 137 Y HA 0.337 4.885 4.550 -0.003 0.000 0.344 137 Y C -1.548 174.627 175.900 0.459 0.000 1.023 137 Y CA -1.075 57.396 58.100 0.618 0.000 1.020 137 Y CB 1.775 40.562 38.460 0.546 0.000 1.282 137 Y HN 0.861 nan 8.280 nan 0.000 0.454 138 R N 4.982 125.075 120.500 -0.678 0.000 2.732 138 R HA 0.876 5.214 4.340 -0.003 0.000 0.278 138 R C -1.789 174.022 176.300 -0.815 0.000 0.976 138 R CA -0.527 54.922 56.100 -1.086 0.000 0.963 138 R CB 2.084 31.407 30.300 -1.629 0.000 1.150 138 R HN 0.667 nan 8.270 nan 0.000 0.478 139 F N -1.769 117.819 119.950 -0.603 0.000 2.817 139 F HA 0.745 5.271 4.527 -0.003 0.000 0.317 139 F C -0.782 174.957 175.800 -0.103 0.000 1.168 139 F CA -0.959 56.831 58.000 -0.349 0.000 0.911 139 F CB 0.732 39.612 39.000 -0.199 0.000 1.337 139 F HN 0.755 nan 8.300 nan 0.000 0.464 140 G N 0.067 108.960 108.800 0.155 0.000 2.938 140 G HA2 0.344 4.302 3.960 -0.003 0.000 0.258 140 G HA3 0.344 4.302 3.960 -0.003 0.000 0.258 140 G C 0.003 175.079 174.900 0.292 0.000 1.356 140 G CA -0.511 44.691 45.100 0.170 0.000 1.052 140 G HN 1.043 nan 8.290 nan 0.000 0.550 141 K N -0.474 120.082 120.400 0.260 0.000 2.113 141 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 141 K C 2.271 178.974 176.600 0.171 0.000 1.047 141 K CA 1.729 58.160 56.287 0.240 0.000 0.928 141 K CB -0.133 32.483 32.500 0.192 0.000 0.716 141 K HN 0.210 nan 8.250 nan 0.000 0.446 142 K N 0.648 121.124 120.400 0.127 0.000 2.103 142 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 142 K C 1.882 178.536 176.600 0.089 0.000 1.048 142 K CA 1.191 57.538 56.287 0.100 0.000 0.930 142 K CB -0.072 32.482 32.500 0.089 0.000 0.716 142 K HN 0.211 nan 8.250 nan 0.000 0.444 143 I N -0.912 119.713 120.570 0.093 0.000 2.339 143 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 143 I C 2.206 178.242 176.117 -0.136 0.000 1.096 143 I CA 0.770 62.061 61.300 -0.015 0.000 1.408 143 I CB -1.188 36.767 38.000 -0.075 0.000 1.092 143 I HN 0.382 nan 8.210 nan 0.000 0.423 144 W N 2.906 124.092 121.300 -0.191 0.000 2.325 144 W HA -0.268 4.390 4.660 -0.003 0.000 0.299 144 W C 1.673 177.999 176.519 -0.322 0.000 1.215 144 W CA 1.649 58.750 57.345 -0.407 0.000 1.244 144 W CB -0.140 28.778 29.460 -0.903 0.000 1.140 144 W HN 0.198 nan 8.180 nan 0.000 0.523 145 D N 0.230 120.534 120.400 -0.160 0.000 2.219 145 D HA -0.147 4.491 4.640 -0.003 0.000 0.205 145 D C 2.002 178.176 176.300 -0.209 0.000 0.970 145 D CA 1.387 55.271 54.000 -0.193 0.000 0.851 145 D CB -0.271 40.519 40.800 -0.017 0.000 0.943 145 D HN 0.287 nan 8.370 nan 0.000 0.488 146 K N 0.132 120.449 120.400 -0.137 0.000 2.103 146 K HA 0.016 4.335 4.320 -0.003 0.000 0.204 146 K C 2.256 178.845 176.600 -0.018 0.000 1.052 146 K CA 0.452 56.741 56.287 0.002 0.000 0.945 146 K CB 0.086 32.656 32.500 0.116 0.000 0.722 146 K HN 0.144 nan 8.250 nan 0.000 0.443 147 I N 1.200 121.599 120.570 -0.285 0.000 2.226 147 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 147 I C 2.019 177.751 176.117 -0.642 0.000 1.100 147 I CA 1.225 62.214 61.300 -0.519 0.000 1.374 147 I CB -0.270 37.167 38.000 -0.938 0.000 1.057 147 I HN 0.189 nan 8.210 nan 0.000 0.413 148 N N 0.565 118.792 118.700 -0.789 0.000 2.244 148 N HA -0.089 4.649 4.740 -0.003 0.000 0.183 148 N C 1.797 177.105 175.510 -0.336 0.000 1.016 148 N CA 1.094 53.763 53.050 -0.636 0.000 0.866 148 N CB -0.030 38.041 38.487 -0.694 0.000 0.980 148 N HN 0.312 nan 8.380 nan 0.000 0.430 149 A N 0.094 122.765 122.820 -0.249 0.000 2.019 149 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 149 A C 1.931 179.438 177.584 -0.128 0.000 1.164 149 A CA 0.940 52.896 52.037 -0.134 0.000 0.644 149 A CB -0.332 18.630 19.000 -0.063 0.000 0.805 149 A HN 0.248 nan 8.150 nan 0.000 0.449 150 M N -0.751 118.734 119.600 -0.191 0.000 2.296 150 M HA 0.000 4.478 4.480 -0.003 0.000 0.265 150 M C 1.719 177.916 176.300 -0.172 0.000 1.064 150 M CA 1.032 56.210 55.300 -0.204 0.000 1.109 150 M CB -0.782 31.586 32.600 -0.387 0.000 1.396 150 M HN 0.321 nan 8.290 nan 0.000 0.430 151 I N -0.438 120.023 120.570 -0.182 0.000 2.685 151 I HA 0.047 4.215 4.170 -0.003 0.000 0.251 151 I C 1.186 177.248 176.117 -0.091 0.000 1.102 151 I CA 0.478 61.700 61.300 -0.130 0.000 1.442 151 I CB -0.962 36.955 38.000 -0.138 0.000 1.194 151 I HN 0.015 nan 8.210 nan 0.000 0.448 152 A N 2.735 125.497 122.820 -0.098 0.000 3.048 152 A HA 0.362 4.680 4.320 -0.003 0.000 0.264 152 A C 0.511 178.066 177.584 -0.048 0.000 1.796 152 A CA -0.118 51.882 52.037 -0.063 0.000 1.445 152 A CB -1.321 17.642 19.000 -0.063 0.000 1.074 152 A HN 0.178 nan 8.150 nan 0.000 0.621 153 V N -1.704 118.186 119.914 -0.041 0.000 3.234 153 V HA 0.470 4.589 4.120 -0.003 0.000 0.317 153 V C 0.200 176.283 176.094 -0.018 0.000 1.081 153 V CA -1.070 61.212 62.300 -0.029 0.000 1.037 153 V CB 1.262 33.068 31.823 -0.028 0.000 1.148 153 V HN 0.407 nan 8.190 nan 0.000 0.453 154 D N 1.459 121.852 120.400 -0.012 0.000 2.453 154 D HA 0.170 4.808 4.640 -0.003 0.000 0.223 154 D C 1.470 177.766 176.300 -0.006 0.000 1.183 154 D CA 0.508 54.504 54.000 -0.007 0.000 0.933 154 D CB 0.801 41.599 40.800 -0.004 0.000 1.038 154 D HN 0.930 nan 8.370 nan 0.000 0.513 155 T N 0.169 114.719 114.554 -0.007 0.000 3.098 155 T HA -0.074 4.275 4.350 -0.003 0.000 0.266 155 T C 1.065 175.763 174.700 -0.003 0.000 1.145 155 T CA 0.565 62.662 62.100 -0.005 0.000 1.092 155 T CB 0.174 69.039 68.868 -0.006 0.000 0.908 155 T HN 0.159 nan 8.240 nan 0.000 0.526 156 E N 0.314 120.512 120.200 -0.002 0.000 2.479 156 E HA 0.219 4.567 4.350 -0.003 0.000 0.193 156 E C 0.946 177.546 176.600 -0.000 0.000 1.049 156 E CA 0.255 56.655 56.400 -0.001 0.000 0.870 156 E CB 0.217 29.917 29.700 -0.000 0.000 0.944 156 E HN 0.487 nan 8.360 nan 0.000 0.492 157 M N -0.686 118.913 119.600 -0.001 0.000 2.692 157 M HA 0.245 4.723 4.480 -0.003 0.000 0.372 157 M C 0.637 176.937 176.300 0.000 0.000 1.192 157 M CA 0.003 55.303 55.300 0.000 0.000 0.928 157 M CB 0.859 33.459 32.600 0.001 0.000 1.366 157 M HN 0.153 nan 8.290 nan 0.000 0.517 158 G N 0.968 109.768 108.800 -0.000 0.000 2.176 158 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.253 158 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.253 158 G C 0.030 174.929 174.900 -0.001 0.000 0.979 158 G CA 0.030 45.130 45.100 -0.000 0.000 0.641 158 G HN 0.500 nan 8.290 nan 0.000 0.530 159 E N 1.247 121.445 120.200 -0.003 0.000 2.354 159 E HA 0.479 4.827 4.350 -0.003 0.000 0.269 159 E C 0.554 177.150 176.600 -0.008 0.000 1.036 159 E CA 0.544 56.941 56.400 -0.005 0.000 0.876 159 E CB 0.755 30.450 29.700 -0.007 0.000 1.009 159 E HN 0.413 nan 8.360 nan 0.000 0.416 160 T N 0.601 115.150 114.554 -0.010 0.000 2.807 160 T HA 0.476 4.824 4.350 -0.003 0.000 0.279 160 T C -2.536 172.152 174.700 -0.021 0.000 0.993 160 T CA -2.357 59.736 62.100 -0.012 0.000 0.970 160 T CB 1.435 70.299 68.868 -0.006 0.000 0.950 160 T HN 0.067 nan 8.240 nan 0.000 0.441 161 P HA 0.407 nan 4.420 nan 0.000 0.269 161 P C -1.080 176.193 177.300 -0.046 0.000 1.215 161 P CA -0.587 62.488 63.100 -0.042 0.000 0.780 161 P CB 0.527 32.206 31.700 -0.035 0.000 0.898 162 V N 1.976 121.844 119.914 -0.078 0.000 2.524 162 V HA 0.179 4.297 4.120 -0.003 0.000 0.297 162 V C -0.619 175.398 176.094 -0.128 0.000 1.035 162 V CA -0.489 61.758 62.300 -0.089 0.000 0.867 162 V CB 1.753 33.511 31.823 -0.110 0.000 1.004 162 V HN 0.511 nan 8.190 nan 0.000 0.426 163 D N 4.035 124.391 120.400 -0.074 0.000 2.441 163 D HA 0.157 4.796 4.640 -0.003 0.000 0.221 163 D C 1.198 177.453 176.300 -0.074 0.000 1.156 163 D CA -0.219 53.743 54.000 -0.063 0.000 0.896 163 D CB 1.686 42.492 40.800 0.009 0.000 1.028 163 D HN 0.400 nan 8.370 nan 0.000 0.509 164 V N 2.139 121.938 119.914 -0.190 0.000 2.828 164 V HA -0.173 3.946 4.120 -0.003 0.000 0.260 164 V C 1.735 177.848 176.094 0.032 0.000 1.101 164 V CA 2.103 64.287 62.300 -0.193 0.000 1.123 164 V CB -1.544 29.922 31.823 -0.595 0.000 0.704 164 V HN 0.646 nan 8.190 nan 0.000 0.493 165 T N -3.369 111.223 114.554 0.064 0.000 3.107 165 T HA 0.099 4.447 4.350 -0.003 0.000 0.249 165 T C 0.876 175.624 174.700 0.081 0.000 1.096 165 T CA 0.399 62.559 62.100 0.100 0.000 1.012 165 T CB -1.042 67.866 68.868 0.067 0.000 0.977 165 T HN 0.611 nan 8.240 nan 0.000 0.527 166 C N 3.305 122.662 119.300 0.095 0.000 2.629 166 C HA 0.388 4.846 4.460 -0.003 0.000 0.410 166 C C -1.031 174.021 174.990 0.104 0.000 1.339 166 C CA -1.665 57.448 59.018 0.159 0.000 1.810 166 C CB 0.765 28.621 27.740 0.194 0.000 2.549 166 C HN 0.314 nan 8.230 nan 0.000 0.589 167 P HA -0.014 nan 4.420 nan 0.000 0.223 167 P C 1.180 178.241 177.300 -0.398 0.000 1.151 167 P CA 1.486 64.400 63.100 -0.310 0.000 0.787 167 P CB 0.053 31.345 31.700 -0.679 0.000 0.788 168 W N -0.676 120.665 121.300 0.068 0.000 2.699 168 W HA 0.210 4.868 4.660 -0.003 0.000 0.265 168 W C 1.137 177.677 176.519 0.035 0.000 1.210 168 W CA 0.478 57.852 57.345 0.048 0.000 1.414 168 W CB 0.017 29.502 29.460 0.043 0.000 1.043 168 W HN 0.021 nan 8.180 nan 0.000 0.599 169 E N -0.250 120.110 120.200 0.268 0.000 2.693 169 E HA 0.186 4.535 4.350 -0.003 0.000 0.214 169 E C 1.028 177.683 176.600 0.092 0.000 0.990 169 E CA -0.270 56.222 56.400 0.153 0.000 1.047 169 E CB 0.919 30.701 29.700 0.136 0.000 1.039 169 E HN -0.039 nan 8.360 nan 0.000 0.475 170 G N 1.329 110.180 108.800 0.085 0.000 2.504 170 G HA2 0.624 4.582 3.960 -0.003 0.000 0.257 170 G HA3 0.624 4.582 3.960 -0.003 0.000 0.257 170 G C -0.475 174.457 174.900 0.054 0.000 1.451 170 G CA 0.082 45.212 45.100 0.049 0.000 1.059 170 G HN 0.182 nan 8.290 nan 0.000 0.550 171 A N -0.943 121.928 122.820 0.085 0.000 2.566 171 A HA 0.608 4.926 4.320 -0.003 0.000 0.297 171 A C -0.661 177.100 177.584 0.295 0.000 1.059 171 A CA -0.793 51.339 52.037 0.157 0.000 0.691 171 A CB 1.194 20.285 19.000 0.152 0.000 1.282 171 A HN 0.487 nan 8.150 nan 0.000 0.401 172 N N 0.207 119.043 118.700 0.228 0.000 2.444 172 N HA 0.458 5.196 4.740 -0.003 0.000 0.255 172 N C -1.190 174.521 175.510 0.335 0.000 1.255 172 N CA 0.420 53.592 53.050 0.203 0.000 0.933 172 N CB 0.476 39.004 38.487 0.069 0.000 1.143 172 N HN 0.537 nan 8.380 nan 0.000 0.453 173 F N 0.853 120.792 119.950 -0.018 0.000 2.493 173 F HA 0.353 4.878 4.527 -0.003 0.000 0.329 173 F C -0.450 175.219 175.800 -0.218 0.000 1.126 173 F CA -1.049 56.817 58.000 -0.224 0.000 0.937 173 F CB 1.146 39.925 39.000 -0.368 0.000 1.146 173 F HN 0.090 nan 8.300 nan 0.000 0.442 174 V N 8.541 128.044 119.914 -0.684 0.000 2.368 174 V HA 0.383 4.501 4.120 -0.003 0.000 0.266 174 V C -1.114 174.524 176.094 -0.760 0.000 1.045 174 V CA -0.480 61.503 62.300 -0.529 0.000 0.899 174 V CB 0.708 32.328 31.823 -0.338 0.000 1.006 174 V HN 0.668 nan 8.190 nan 0.000 0.470 175 L N 9.186 130.153 121.223 -0.427 0.000 2.261 175 L HA 0.559 4.898 4.340 -0.003 0.000 0.289 175 L C -0.020 176.806 176.870 -0.073 0.000 1.059 175 L CA 0.231 54.962 54.840 -0.180 0.000 0.816 175 L CB 0.606 42.730 42.059 0.109 0.000 1.191 175 L HN 0.750 nan 8.230 nan 0.000 0.431 176 K N 4.496 124.842 120.400 -0.089 0.000 2.464 176 K HA 0.831 5.149 4.320 -0.003 0.000 0.253 176 K C -1.659 174.798 176.600 -0.240 0.000 0.933 176 K CA -0.945 55.266 56.287 -0.127 0.000 0.801 176 K CB 2.278 34.703 32.500 -0.126 0.000 1.271 176 K HN 0.242 nan 8.250 nan 0.000 0.430 177 V N 1.357 121.093 119.914 -0.296 0.000 2.876 177 V HA 0.598 4.717 4.120 -0.003 0.000 0.312 177 V C -1.048 174.919 176.094 -0.212 0.000 1.085 177 V CA -0.878 61.171 62.300 -0.418 0.000 0.945 177 V CB 1.819 33.273 31.823 -0.614 0.000 1.017 177 V HN 0.951 nan 8.190 nan 0.000 0.428 178 K N 2.143 122.447 120.400 -0.161 0.000 2.543 178 K HA 0.465 4.784 4.320 -0.003 0.000 0.255 178 K C -1.339 175.236 176.600 -0.041 0.000 0.934 178 K CA -0.827 55.411 56.287 -0.080 0.000 0.810 178 K CB 2.028 34.495 32.500 -0.054 0.000 1.315 178 K HN 0.470 nan 8.250 nan 0.000 0.433 179 Q N 1.694 121.482 119.800 -0.020 0.000 2.289 179 Q HA 0.266 4.604 4.340 -0.003 0.000 0.273 179 Q C -0.307 175.718 176.000 0.042 0.000 1.029 179 Q CA -0.190 55.624 55.803 0.017 0.000 0.896 179 Q CB 0.918 29.658 28.738 0.003 0.000 1.182 179 Q HN 0.447 nan 8.270 nan 0.000 0.385 180 V N 1.730 121.699 119.914 0.093 0.000 2.482 180 V HA 0.156 4.274 4.120 -0.003 0.000 0.295 180 V C 0.249 176.452 176.094 0.181 0.000 1.026 180 V CA -0.722 61.642 62.300 0.107 0.000 0.856 180 V CB 1.698 33.577 31.823 0.094 0.000 1.001 180 V HN 0.939 nan 8.190 nan 0.000 0.424 181 S N 3.415 119.200 115.700 0.141 0.000 3.581 181 S HA -0.206 4.262 4.470 -0.003 0.000 0.354 181 S C 1.334 176.066 174.600 0.220 0.000 1.059 181 S CA 1.487 59.795 58.200 0.179 0.000 1.060 181 S CB -1.309 62.018 63.200 0.212 0.000 0.908 181 S HN 2.363 nan 8.310 nan 0.000 0.475 182 G N -1.294 107.549 108.800 0.073 0.000 2.141 182 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.242 182 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.242 182 G C -0.191 174.474 174.900 -0.393 0.000 0.982 182 G CA 0.189 45.189 45.100 -0.167 0.000 0.662 182 G HN 0.734 nan 8.290 nan 0.000 0.527 183 F N 0.202 120.174 119.950 0.037 0.000 2.599 183 F HA 0.686 5.211 4.527 -0.003 0.000 0.311 183 F C 0.550 176.379 175.800 0.048 0.000 1.076 183 F CA -0.922 57.109 58.000 0.052 0.000 0.937 183 F CB 1.859 40.901 39.000 0.069 0.000 1.282 183 F HN -0.037 nan 8.300 nan 0.000 0.460 184 S N 1.390 117.250 115.700 0.266 0.000 2.488 184 S HA 0.145 4.613 4.470 -0.003 0.000 0.278 184 S C -0.406 174.314 174.600 0.200 0.000 1.259 184 S CA -0.371 57.920 58.200 0.152 0.000 1.061 184 S CB -0.051 63.252 63.200 0.171 0.000 0.910 184 S HN 0.587 nan 8.310 nan 0.000 0.491 185 N N 1.584 120.330 118.700 0.076 0.000 2.392 185 N HA 0.350 5.088 4.740 -0.003 0.000 0.283 185 N C -0.780 174.744 175.510 0.023 0.000 1.003 185 N CA -0.473 52.649 53.050 0.119 0.000 0.892 185 N CB 0.540 39.077 38.487 0.083 0.000 1.193 185 N HN 0.514 nan 8.380 nan 0.000 0.487 186 Y N 1.115 121.461 120.300 0.078 0.000 2.507 186 Y HA 0.206 4.754 4.550 -0.003 0.000 0.254 186 Y C 0.914 176.846 175.900 0.053 0.000 1.171 186 Y CA -0.400 57.745 58.100 0.075 0.000 1.238 186 Y CB 0.372 38.908 38.460 0.126 0.000 1.148 186 Y HN 0.617 nan 8.280 nan 0.000 0.525 187 D N 0.903 121.401 120.400 0.164 0.000 2.191 187 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 187 D C 1.427 177.764 176.300 0.062 0.000 1.003 187 D CA 1.615 55.677 54.000 0.104 0.000 0.867 187 D CB 0.044 40.886 40.800 0.069 0.000 0.926 187 D HN 0.495 nan 8.370 nan 0.000 0.450 188 E N 0.110 120.325 120.200 0.024 0.000 2.478 188 E HA 0.019 4.367 4.350 -0.003 0.000 0.198 188 E C 0.278 176.830 176.600 -0.080 0.000 1.046 188 E CA 0.002 56.387 56.400 -0.025 0.000 0.870 188 E CB 0.213 29.886 29.700 -0.045 0.000 0.818 188 E HN 0.061 nan 8.360 nan 0.000 0.527 189 S N 1.375 117.032 115.700 -0.072 0.000 2.572 189 S HA 0.135 4.603 4.470 -0.003 0.000 0.279 189 S C 0.047 174.452 174.600 -0.325 0.000 1.341 189 S CA 0.111 58.134 58.200 -0.295 0.000 1.043 189 S CB 0.543 63.662 63.200 -0.135 0.000 0.887 189 S HN 0.212 nan 8.310 nan 0.000 0.516 190 K N 0.483 120.477 120.400 -0.676 0.000 2.625 190 K HA 0.459 4.777 4.320 -0.003 0.000 0.284 190 K C -1.764 174.656 176.600 -0.302 0.000 0.984 190 K CA -0.853 55.275 56.287 -0.265 0.000 0.865 190 K CB 0.429 32.884 32.500 -0.076 0.000 1.468 190 K HN 0.286 nan 8.250 nan 0.000 0.407 191 F N 1.741 121.857 119.950 0.278 0.000 2.384 191 F HA 0.373 4.898 4.527 -0.003 0.000 0.338 191 F C 0.607 176.473 175.800 0.110 0.000 1.103 191 F CA -0.492 57.683 58.000 0.291 0.000 1.157 191 F CB 0.757 39.911 39.000 0.258 0.000 1.167 191 F HN 0.263 nan 8.300 nan 0.000 0.529 192 L N 1.537 122.919 121.223 0.266 0.000 2.642 192 L HA 0.340 4.679 4.340 -0.003 0.000 0.229 192 L C 0.309 177.267 176.870 0.147 0.000 1.179 192 L CA -1.008 53.916 54.840 0.140 0.000 0.834 192 L CB 0.342 42.451 42.059 0.083 0.000 1.515 192 L HN 0.541 nan 8.230 nan 0.000 0.512 193 N N -0.358 118.396 118.700 0.090 0.000 2.381 193 N HA 0.018 4.756 4.740 -0.003 0.000 0.241 193 N C -0.692 174.863 175.510 0.076 0.000 1.279 193 N CA -0.178 52.915 53.050 0.071 0.000 0.896 193 N CB 0.255 38.770 38.487 0.047 0.000 1.118 193 N HN 0.438 nan 8.380 nan 0.000 0.438 194 Q N 0.595 120.432 119.800 0.061 0.000 2.392 194 Q HA 0.230 4.568 4.340 -0.003 0.000 0.262 194 Q C -0.469 175.563 176.000 0.052 0.000 1.003 194 Q CA 0.109 55.946 55.803 0.057 0.000 0.888 194 Q CB 0.841 29.606 28.738 0.045 0.000 1.260 194 Q HN 0.669 nan 8.270 nan 0.000 0.435 195 S N -0.378 115.353 115.700 0.052 0.000 2.565 195 S HA 0.756 5.224 4.470 -0.003 0.000 0.269 195 S C -1.348 173.268 174.600 0.027 0.000 1.153 195 S CA -0.991 57.231 58.200 0.037 0.000 0.835 195 S CB 1.349 64.564 63.200 0.025 0.000 1.122 195 S HN 0.684 nan 8.310 nan 0.000 0.462 196 A N 1.397 124.223 122.820 0.011 0.000 2.304 196 A HA 0.726 5.044 4.320 -0.003 0.000 0.301 196 A C 0.098 177.625 177.584 -0.095 0.000 1.132 196 A CA -0.930 51.084 52.037 -0.038 0.000 0.819 196 A CB -0.064 18.937 19.000 0.003 0.000 1.094 196 A HN 0.852 nan 8.150 nan 0.000 0.492 197 I N 2.805 123.273 120.570 -0.169 0.000 2.587 197 I HA 0.083 4.251 4.170 -0.003 0.000 0.284 197 I C -1.960 174.038 176.117 -0.198 0.000 1.134 197 I CA -1.254 59.960 61.300 -0.143 0.000 1.410 197 I CB 0.622 38.550 38.000 -0.120 0.000 1.392 197 I HN 0.407 nan 8.210 nan 0.000 0.545 198 P HA -0.032 nan 4.420 nan 0.000 0.261 198 P C -0.074 176.921 177.300 -0.509 0.000 1.183 198 P CA 0.485 63.435 63.100 -0.250 0.000 0.761 198 P CB 0.219 31.811 31.700 -0.182 0.000 0.785 199 N N 0.839 119.276 118.700 -0.438 0.000 2.909 199 N HA -0.217 4.522 4.740 -0.003 0.000 0.242 199 N C 0.847 176.013 175.510 -0.572 0.000 0.975 199 N CA 0.573 53.286 53.050 -0.563 0.000 0.921 199 N CB -1.709 36.274 38.487 -0.839 0.000 1.112 199 N HN 0.349 nan 8.380 nan 0.000 0.581 200 I N 2.151 122.483 120.570 -0.397 0.000 2.315 200 I HA -0.211 3.957 4.170 -0.003 0.000 0.251 200 I C 1.573 177.726 176.117 0.060 0.000 1.125 200 I CA 1.862 63.089 61.300 -0.122 0.000 1.392 200 I CB -0.061 37.719 38.000 -0.367 0.000 1.065 200 I HN 0.105 nan 8.210 nan 0.000 0.424 201 D N -0.013 120.429 120.400 0.069 0.000 2.312 201 D HA -0.136 4.502 4.640 -0.003 0.000 0.211 201 D C 0.611 176.988 176.300 0.128 0.000 0.964 201 D CA 0.596 54.704 54.000 0.180 0.000 0.877 201 D CB -0.454 40.446 40.800 0.167 0.000 0.924 201 D HN 0.477 nan 8.370 nan 0.000 0.515 202 D N 1.418 121.865 120.400 0.078 0.000 2.348 202 D HA -0.055 4.584 4.640 -0.003 0.000 0.259 202 D C 1.134 177.534 176.300 0.167 0.000 1.296 202 D CA 0.093 54.149 54.000 0.094 0.000 0.931 202 D CB 0.480 41.314 40.800 0.057 0.000 1.067 202 D HN -0.048 nan 8.370 nan 0.000 0.503 203 E N 1.971 122.248 120.200 0.128 0.000 2.393 203 E HA -0.189 4.159 4.350 -0.003 0.000 0.201 203 E C 0.990 177.657 176.600 0.111 0.000 1.025 203 E CA 0.679 57.150 56.400 0.117 0.000 0.856 203 E CB 0.339 30.083 29.700 0.074 0.000 0.771 203 E HN 0.472 nan 8.360 nan 0.000 0.526 204 S N -0.011 115.763 115.700 0.123 0.000 2.336 204 S HA -0.096 4.372 4.470 -0.003 0.000 0.216 204 S C 1.475 176.157 174.600 0.137 0.000 1.032 204 S CA 0.785 59.048 58.200 0.105 0.000 0.973 204 S CB -0.405 62.852 63.200 0.095 0.000 0.888 204 S HN 0.475 nan 8.310 nan 0.000 0.455 205 F N 2.197 122.160 119.950 0.022 0.000 2.216 205 F HA -0.094 4.431 4.527 -0.003 0.000 0.300 205 F C 2.482 178.307 175.800 0.042 0.000 1.085 205 F CA 1.300 59.310 58.000 0.017 0.000 1.326 205 F CB -0.167 38.835 39.000 0.002 0.000 1.027 205 F HN 0.174 nan 8.300 nan 0.000 0.497 206 Q N 0.489 120.472 119.800 0.304 0.000 2.049 206 Q HA -0.168 4.170 4.340 -0.003 0.000 0.198 206 Q C 2.177 178.272 176.000 0.158 0.000 0.971 206 Q CA 1.168 57.121 55.803 0.249 0.000 0.833 206 Q CB -0.041 28.853 28.738 0.260 0.000 0.896 206 Q HN 0.284 nan 8.270 nan 0.000 0.434 207 K N 0.493 120.942 120.400 0.081 0.000 2.147 207 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 207 K C 1.891 178.509 176.600 0.029 0.000 1.049 207 K CA 0.752 57.066 56.287 0.045 0.000 0.936 207 K CB -0.004 32.508 32.500 0.018 0.000 0.722 207 K HN 0.190 nan 8.250 nan 0.000 0.446 208 E N 1.153 121.329 120.200 -0.040 0.000 2.047 208 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 208 E C 2.036 178.528 176.600 -0.180 0.000 0.987 208 E CA 0.565 56.897 56.400 -0.113 0.000 0.799 208 E CB -0.219 29.384 29.700 -0.161 0.000 0.752 208 E HN 0.098 nan 8.360 nan 0.000 0.449 209 L N 0.085 121.129 121.223 -0.298 0.000 1.990 209 L HA -0.177 4.161 4.340 -0.003 0.000 0.213 209 L C 2.238 178.988 176.870 -0.200 0.000 1.072 209 L CA 1.739 56.360 54.840 -0.364 0.000 0.755 209 L CB -0.740 41.044 42.059 -0.458 0.000 0.889 209 L HN 0.045 nan 8.230 nan 0.000 0.432 210 F N -0.092 119.767 119.950 -0.151 0.000 2.451 210 F HA -0.101 4.424 4.527 -0.003 0.000 0.299 210 F C 2.459 178.211 175.800 -0.079 0.000 1.101 210 F CA 1.022 58.971 58.000 -0.086 0.000 1.436 210 F CB -0.433 38.541 39.000 -0.043 0.000 1.074 210 F HN 0.246 nan 8.300 nan 0.000 0.553 211 E N -0.275 119.959 120.200 0.056 0.000 2.046 211 E HA -0.214 4.134 4.350 -0.003 0.000 0.190 211 E C 2.037 178.610 176.600 -0.046 0.000 0.982 211 E CA 0.948 57.351 56.400 0.004 0.000 0.800 211 E CB -0.128 29.560 29.700 -0.020 0.000 0.756 211 E HN 0.342 nan 8.360 nan 0.000 0.449 212 Q N 0.097 119.836 119.800 -0.101 0.000 2.226 212 Q HA -0.036 4.302 4.340 -0.003 0.000 0.204 212 Q C 0.604 176.539 176.000 -0.108 0.000 0.975 212 Q CA 0.756 56.479 55.803 -0.133 0.000 0.866 212 Q CB -0.061 28.552 28.738 -0.209 0.000 0.915 212 Q HN 0.240 nan 8.270 nan 0.000 0.440 213 M N 0.660 120.197 119.600 -0.104 0.000 2.248 213 M HA 0.042 4.520 4.480 -0.003 0.000 0.345 213 M C -0.028 176.251 176.300 -0.035 0.000 1.243 213 M CA -0.246 55.007 55.300 -0.079 0.000 1.090 213 M CB 0.456 32.989 32.600 -0.113 0.000 1.683 213 M HN 0.005 nan 8.290 nan 0.000 0.450 214 V N -0.336 119.565 119.914 -0.020 0.000 2.966 214 V HA 0.449 4.567 4.120 -0.003 0.000 0.317 214 V C -0.398 175.686 176.094 -0.017 0.000 1.070 214 V CA -1.016 61.270 62.300 -0.023 0.000 1.008 214 V CB 1.723 33.525 31.823 -0.036 0.000 1.070 214 V HN 0.782 nan 8.190 nan 0.000 0.457 215 D N 1.852 122.238 120.400 -0.024 0.000 2.374 215 D HA 0.252 4.890 4.640 -0.003 0.000 0.240 215 D C 1.042 177.321 176.300 -0.035 0.000 1.229 215 D CA 0.055 54.046 54.000 -0.015 0.000 0.895 215 D CB 0.517 41.309 40.800 -0.013 0.000 1.046 215 D HN 0.606 nan 8.370 nan 0.000 0.498 216 L N 2.642 123.858 121.223 -0.011 0.000 2.127 216 L HA -0.197 4.141 4.340 -0.003 0.000 0.211 216 L C 2.391 179.250 176.870 -0.019 0.000 1.089 216 L CA 1.255 56.087 54.840 -0.013 0.000 0.757 216 L CB -0.666 41.434 42.059 0.070 0.000 0.899 216 L HN 0.431 nan 8.230 nan 0.000 0.434 217 S N -0.754 114.950 115.700 0.006 0.000 2.469 217 S HA -0.244 4.224 4.470 -0.003 0.000 0.238 217 S C 1.749 176.343 174.600 -0.010 0.000 0.998 217 S CA 1.268 59.477 58.200 0.015 0.000 0.957 217 S CB -0.360 62.855 63.200 0.025 0.000 0.764 217 S HN 0.562 nan 8.310 nan 0.000 0.514 218 E N 1.175 121.347 120.200 -0.046 0.000 2.153 218 E HA -0.087 4.261 4.350 -0.003 0.000 0.194 218 E C 1.763 178.306 176.600 -0.096 0.000 0.988 218 E CA 1.053 57.413 56.400 -0.066 0.000 0.811 218 E CB -0.247 29.401 29.700 -0.087 0.000 0.746 218 E HN 0.638 nan 8.360 nan 0.000 0.466 219 M N 0.196 119.709 119.600 -0.145 0.000 2.659 219 M HA -0.015 4.463 4.480 -0.003 0.000 0.243 219 M C 0.992 177.246 176.300 -0.077 0.000 1.111 219 M CA 1.129 56.315 55.300 -0.189 0.000 1.070 219 M CB 0.374 32.737 32.600 -0.395 0.000 1.525 219 M HN 0.130 nan 8.290 nan 0.000 0.517 220 T N -3.707 110.858 114.554 0.018 0.000 3.275 220 T HA 0.205 4.553 4.350 -0.003 0.000 0.298 220 T C 0.507 175.360 174.700 0.255 0.000 0.988 220 T CA -0.387 61.818 62.100 0.176 0.000 0.936 220 T CB -0.161 68.816 68.868 0.183 0.000 1.159 220 T HN 0.225 nan 8.240 nan 0.000 0.519 221 S N 1.186 116.960 115.700 0.125 0.000 2.600 221 S HA 0.363 4.832 4.470 -0.003 0.000 0.265 221 S C 1.285 176.005 174.600 0.199 0.000 1.325 221 S CA -0.843 57.419 58.200 0.104 0.000 1.002 221 S CB 1.365 64.583 63.200 0.030 0.000 0.921 221 S HN 0.321 nan 8.310 nan 0.000 0.554 222 K N 1.265 121.731 120.400 0.111 0.000 2.089 222 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 222 K C 1.733 178.457 176.600 0.208 0.000 1.048 222 K CA 2.025 58.393 56.287 0.134 0.000 0.926 222 K CB -0.576 31.935 32.500 0.019 0.000 0.714 222 K HN 0.868 nan 8.250 nan 0.000 0.448 223 D N 0.749 121.210 120.400 0.100 0.000 2.309 223 D HA -0.169 4.469 4.640 -0.003 0.000 0.212 223 D C 1.134 177.441 176.300 0.013 0.000 0.968 223 D CA 0.945 54.977 54.000 0.053 0.000 0.882 223 D CB -0.024 40.781 40.800 0.010 0.000 0.918 223 D HN 0.035 nan 8.370 nan 0.000 0.503 224 K N -0.518 119.863 120.400 -0.032 0.000 2.487 224 K HA 0.179 4.497 4.320 -0.003 0.000 0.192 224 K C -0.461 175.852 176.600 -0.478 0.000 1.027 224 K CA 0.035 56.148 56.287 -0.290 0.000 1.054 224 K CB -0.050 32.174 32.500 -0.459 0.000 0.824 224 K HN 0.127 nan 8.250 nan 0.000 0.510 225 F N 0.872 120.845 119.950 0.039 0.000 2.477 225 F HA 0.363 4.888 4.527 -0.002 0.000 0.335 225 F C 0.240 176.070 175.800 0.050 0.000 1.130 225 F CA -1.257 56.781 58.000 0.063 0.000 0.948 225 F CB 1.299 40.380 39.000 0.136 0.000 1.154 225 F HN -0.393 nan 8.300 nan 0.000 0.439 226 K N 1.401 121.900 120.400 0.165 0.000 2.258 226 K HA 0.318 4.636 4.320 -0.003 0.000 0.264 226 K C 0.460 177.152 176.600 0.153 0.000 1.007 226 K CA -0.426 55.927 56.287 0.110 0.000 0.941 226 K CB 0.684 33.211 32.500 0.044 0.000 0.966 226 K HN 0.745 nan 8.250 nan 0.000 0.480 227 S N 0.962 116.736 115.700 0.124 0.000 2.576 227 S HA -0.040 4.428 4.470 -0.003 0.000 0.272 227 S C 0.971 175.672 174.600 0.169 0.000 1.352 227 S CA -0.507 57.784 58.200 0.151 0.000 1.021 227 S CB 0.232 63.505 63.200 0.122 0.000 0.887 227 S HN 0.645 nan 8.310 nan 0.000 0.542 228 F N 1.049 121.045 119.950 0.077 0.000 2.161 228 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 228 F C 2.491 178.339 175.800 0.080 0.000 1.089 228 F CA 2.103 60.148 58.000 0.075 0.000 1.282 228 F CB -0.251 38.783 39.000 0.057 0.000 1.010 228 F HN 0.889 nan 8.300 nan 0.000 0.485 229 E N 0.364 120.626 120.200 0.102 0.000 2.077 229 E HA -0.290 4.059 4.350 -0.003 0.000 0.193 229 E C 2.193 178.754 176.600 -0.065 0.000 0.989 229 E CA 1.580 57.984 56.400 0.007 0.000 0.800 229 E CB -0.307 29.456 29.700 0.105 0.000 0.746 229 E HN 0.668 nan 8.360 nan 0.000 0.452 230 E N -0.215 119.975 120.200 -0.018 0.000 2.072 230 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 230 E C 2.203 178.785 176.600 -0.031 0.000 0.985 230 E CA 0.538 56.929 56.400 -0.014 0.000 0.801 230 E CB 0.099 29.802 29.700 0.006 0.000 0.750 230 E HN 0.134 nan 8.360 nan 0.000 0.452 231 L N 1.683 122.877 121.223 -0.050 0.000 2.046 231 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 231 L C 2.111 178.963 176.870 -0.029 0.000 1.077 231 L CA 1.587 56.429 54.840 0.004 0.000 0.747 231 L CB -1.055 41.019 42.059 0.024 0.000 0.896 231 L HN 0.255 nan 8.230 nan 0.000 0.432 232 N N -1.121 117.382 118.700 -0.328 0.000 2.166 232 N HA -0.195 4.543 4.740 -0.003 0.000 0.186 232 N C 1.714 177.196 175.510 -0.046 0.000 1.019 232 N CA 1.774 54.636 53.050 -0.315 0.000 0.856 232 N CB 0.265 38.351 38.487 -0.668 0.000 0.993 232 N HN 0.553 nan 8.380 nan 0.000 0.426 233 T N -1.086 113.443 114.554 -0.040 0.000 2.770 233 T HA -0.103 4.245 4.350 -0.003 0.000 0.263 233 T C 1.943 176.665 174.700 0.037 0.000 1.039 233 T CA 0.959 63.060 62.100 0.002 0.000 1.142 233 T CB -0.308 68.558 68.868 -0.004 0.000 0.868 233 T HN 0.133 nan 8.240 nan 0.000 0.435 234 K N -0.235 120.209 120.400 0.074 0.000 2.057 234 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 234 K C 2.104 178.838 176.600 0.223 0.000 1.049 234 K CA 1.317 57.674 56.287 0.117 0.000 0.931 234 K CB -0.415 32.139 32.500 0.091 0.000 0.714 234 K HN 0.351 nan 8.250 nan 0.000 0.440 235 F N 2.411 122.447 119.950 0.143 0.000 2.171 235 F HA -0.156 4.370 4.527 -0.003 0.000 0.300 235 F C 1.758 177.522 175.800 -0.059 0.000 1.090 235 F CA 1.439 59.435 58.000 -0.006 0.000 1.293 235 F CB -0.277 38.609 39.000 -0.190 0.000 1.013 235 F HN 0.134 nan 8.300 nan 0.000 0.486 236 N N 0.510 119.152 118.700 -0.096 0.000 2.331 236 N HA -0.157 4.581 4.740 -0.003 0.000 0.180 236 N C 1.774 177.185 175.510 -0.164 0.000 1.019 236 N CA 1.454 54.395 53.050 -0.183 0.000 0.881 236 N CB -0.368 38.090 38.487 -0.048 0.000 0.972 236 N HN 0.621 nan 8.380 nan 0.000 0.435 237 Q N -0.050 119.692 119.800 -0.096 0.000 2.269 237 Q HA 0.078 4.416 4.340 -0.003 0.000 0.201 237 Q C 1.854 177.795 176.000 -0.100 0.000 0.946 237 Q CA 0.760 56.517 55.803 -0.076 0.000 0.877 237 Q CB -0.172 28.545 28.738 -0.035 0.000 0.963 237 Q HN 0.037 nan 8.270 nan 0.000 0.472 238 V N 1.646 121.488 119.914 -0.120 0.000 2.379 238 V HA -0.186 3.933 4.120 -0.003 0.000 0.245 238 V C 2.211 178.186 176.094 -0.198 0.000 1.044 238 V CA 1.220 63.446 62.300 -0.123 0.000 1.036 238 V CB -0.386 31.394 31.823 -0.071 0.000 0.664 238 V HN 0.338 nan 8.190 nan 0.000 0.453 239 L N -0.193 120.812 121.223 -0.362 0.000 2.275 239 L HA 0.130 4.468 4.340 -0.003 0.000 0.215 239 L C 1.426 178.164 176.870 -0.220 0.000 1.119 239 L CA 0.941 55.546 54.840 -0.391 0.000 0.790 239 L CB -0.914 40.757 42.059 -0.647 0.000 0.919 239 L HN 0.615 nan 8.230 nan 0.000 0.443 240 G N 0.000 108.696 108.800 -0.173 0.000 5.446 240 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 240 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 240 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 240 G HN 0.000 nan 8.290 nan 0.000 0.925