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 2bzs_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 G N 0.456 109.167 108.800 -0.149 0.000 2.702 2 G HA2 0.702 4.660 3.960 -0.004 0.000 0.254 2 G HA3 0.702 4.660 3.960 -0.004 0.000 0.254 2 G C -0.894 173.832 174.900 -0.289 0.000 1.380 2 G CA -0.579 44.395 45.100 -0.211 0.000 1.042 2 G HN 0.618 nan 8.290 nan 0.000 0.557 3 K N 0.069 120.263 120.400 -0.344 0.000 2.464 3 K HA 0.376 4.694 4.320 -0.004 0.000 0.253 3 K C -1.016 175.513 176.600 -0.119 0.000 0.933 3 K CA -0.604 55.449 56.287 -0.392 0.000 0.801 3 K CB 2.759 34.590 32.500 -1.115 0.000 1.271 3 K HN 0.399 nan 8.250 nan 0.000 0.430 4 K N 1.483 121.882 120.400 -0.003 0.000 2.206 4 K HA 0.491 4.809 4.320 -0.004 0.000 0.264 4 K C -0.593 176.108 176.600 0.168 0.000 0.967 4 K CA -0.746 55.585 56.287 0.073 0.000 0.844 4 K CB 1.704 34.239 32.500 0.059 0.000 1.099 4 K HN 0.192 nan 8.250 nan 0.000 0.441 5 V N 4.061 124.067 119.914 0.153 0.000 2.540 5 V HA 0.381 4.498 4.120 -0.004 0.000 0.302 5 V C -0.949 175.185 176.094 0.066 0.000 1.035 5 V CA -1.068 61.316 62.300 0.140 0.000 0.873 5 V CB 1.560 33.466 31.823 0.139 0.000 0.992 5 V HN 0.555 nan 8.190 nan 0.000 0.428 6 L N 6.233 127.474 121.223 0.031 0.000 2.313 6 L HA 0.675 5.013 4.340 -0.004 0.000 0.283 6 L C -0.669 176.126 176.870 -0.125 0.000 1.013 6 L CA 0.094 54.922 54.840 -0.020 0.000 0.816 6 L CB 1.209 43.279 42.059 0.019 0.000 1.236 6 L HN 0.571 nan 8.230 nan 0.000 0.419 7 I N 6.039 126.539 120.570 -0.117 0.000 2.312 7 I HA 0.316 4.484 4.170 -0.004 0.000 0.290 7 I C -0.590 175.405 176.117 -0.204 0.000 1.008 7 I CA -0.803 60.403 61.300 -0.156 0.000 1.226 7 I CB 1.567 39.527 38.000 -0.068 0.000 1.371 7 I HN 0.289 nan 8.210 nan 0.000 0.468 8 V N 7.486 127.170 119.914 -0.383 0.000 2.334 8 V HA 0.178 4.295 4.120 -0.004 0.000 0.267 8 V C -0.617 175.380 176.094 -0.162 0.000 1.040 8 V CA -0.588 61.443 62.300 -0.448 0.000 0.866 8 V CB 0.500 31.754 31.823 -0.949 0.000 1.019 8 V HN 0.488 nan 8.190 nan 0.000 0.468 9 Y N 4.442 124.628 120.300 -0.190 0.000 2.352 9 Y HA 0.732 5.279 4.550 -0.004 0.000 0.339 9 Y C 0.012 175.906 175.900 -0.009 0.000 0.992 9 Y CA -1.135 56.932 58.100 -0.055 0.000 1.100 9 Y CB 1.772 40.218 38.460 -0.024 0.000 1.192 9 Y HN 0.580 nan 8.280 nan 0.000 0.458 10 A N 6.642 129.210 122.820 -0.420 0.000 2.842 10 A HA 0.467 4.784 4.320 -0.004 0.000 0.339 10 A C -1.613 175.875 177.584 -0.159 0.000 1.177 10 A CA -0.315 51.543 52.037 -0.298 0.000 0.797 10 A CB -0.155 18.723 19.000 -0.203 0.000 1.094 10 A HN 0.849 nan 8.150 nan 0.000 0.474 11 H N 0.708 119.550 119.070 -0.381 0.000 3.038 11 H HA 0.273 4.827 4.556 -0.004 0.000 0.362 11 H C -0.103 175.085 175.328 -0.235 0.000 1.167 11 H CA -0.243 55.656 56.048 -0.248 0.000 1.197 11 H CB 1.939 31.562 29.762 -0.233 0.000 1.840 11 H HN 0.481 nan 8.280 nan 0.000 0.540 12 Q N 1.218 120.793 119.800 -0.374 0.000 2.331 12 Q HA 0.009 4.346 4.340 -0.004 0.000 0.203 12 Q C -0.093 175.947 176.000 0.066 0.000 0.944 12 Q CA 0.733 56.324 55.803 -0.355 0.000 0.892 12 Q CB 0.556 28.966 28.738 -0.547 0.000 0.983 12 Q HN 0.333 nan 8.270 nan 0.000 0.482 13 E N 0.077 120.475 120.200 0.330 0.000 2.145 13 E HA 0.209 4.556 4.350 -0.004 0.000 0.262 13 E C -2.214 174.472 176.600 0.144 0.000 0.883 13 E CA -2.718 53.801 56.400 0.198 0.000 0.748 13 E CB 1.253 31.066 29.700 0.189 0.000 1.140 13 E HN -0.201 nan 8.360 nan 0.000 0.417 14 P HA -0.153 nan 4.420 nan 0.000 0.217 14 P C 0.091 177.404 177.300 0.022 0.000 1.148 14 P CA 1.376 64.528 63.100 0.087 0.000 0.828 14 P CB 0.263 32.002 31.700 0.065 0.000 0.783 15 K N -0.368 120.042 120.400 0.018 0.000 2.444 15 K HA 0.095 4.412 4.320 -0.004 0.000 0.193 15 K C 0.848 177.439 176.600 -0.015 0.000 1.024 15 K CA 0.037 56.324 56.287 0.001 0.000 1.077 15 K CB -0.125 32.385 32.500 0.017 0.000 0.833 15 K HN 0.260 nan 8.250 nan 0.000 0.517 16 S N -0.225 115.432 115.700 -0.073 0.000 2.600 16 S HA 0.061 4.528 4.470 -0.004 0.000 0.265 16 S C 0.921 175.480 174.600 -0.069 0.000 1.325 16 S CA -0.731 57.389 58.200 -0.134 0.000 1.002 16 S CB 0.413 63.260 63.200 -0.588 0.000 0.921 16 S HN 0.163 nan 8.310 nan 0.000 0.554 17 F N 1.799 121.663 119.950 -0.144 0.000 2.120 17 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 17 F C 2.305 178.035 175.800 -0.117 0.000 1.095 17 F CA 2.091 60.029 58.000 -0.103 0.000 1.249 17 F CB -0.581 38.373 39.000 -0.077 0.000 0.995 17 F HN 0.657 nan 8.300 nan 0.000 0.480 18 N N 0.118 118.798 118.700 -0.033 0.000 2.104 18 N HA -0.167 4.571 4.740 -0.004 0.000 0.190 18 N C 2.108 177.629 175.510 0.019 0.000 1.024 18 N CA 1.392 54.430 53.050 -0.021 0.000 0.853 18 N CB -0.855 37.668 38.487 0.059 0.000 1.008 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 G N 0.407 109.186 108.800 -0.036 0.000 2.418 19 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 19 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 19 G C 1.786 176.593 174.900 -0.154 0.000 1.158 19 G CA 0.794 45.861 45.100 -0.055 0.000 0.771 19 G HN 0.236 nan 8.290 nan 0.000 0.545 20 S N 0.388 115.977 115.700 -0.186 0.000 2.370 20 S HA -0.031 4.436 4.470 -0.004 0.000 0.226 20 S C 2.307 176.778 174.600 -0.216 0.000 1.033 20 S CA 0.943 59.008 58.200 -0.224 0.000 1.011 20 S CB -0.248 62.756 63.200 -0.327 0.000 0.852 20 S HN 0.323 nan 8.310 nan 0.000 0.457 21 L N 1.216 122.277 121.223 -0.271 0.000 2.093 21 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 21 L C 2.679 179.587 176.870 0.063 0.000 1.085 21 L CA 1.025 55.792 54.840 -0.121 0.000 0.755 21 L CB -0.468 41.393 42.059 -0.331 0.000 0.904 21 L HN 0.229 nan 8.230 nan 0.000 0.435 22 K N 0.612 120.973 120.400 -0.064 0.000 2.057 22 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 22 K C 1.751 178.278 176.600 -0.122 0.000 1.050 22 K CA 1.387 57.605 56.287 -0.116 0.000 0.935 22 K CB -0.071 32.153 32.500 -0.459 0.000 0.715 22 K HN 0.286 nan 8.250 nan 0.000 0.439 23 N N 0.892 119.503 118.700 -0.148 0.000 2.142 23 N HA -0.125 4.613 4.740 -0.004 0.000 0.186 23 N C 1.905 177.363 175.510 -0.086 0.000 1.023 23 N CA 0.847 53.823 53.050 -0.123 0.000 0.852 23 N CB -0.463 37.953 38.487 -0.119 0.000 0.998 23 N HN -0.039 nan 8.380 nan 0.000 0.424 24 V N 1.491 121.367 119.914 -0.064 0.000 2.392 24 V HA -0.216 3.901 4.120 -0.004 0.000 0.249 24 V C 2.265 178.284 176.094 -0.124 0.000 1.059 24 V CA 1.856 64.114 62.300 -0.070 0.000 1.051 24 V CB -0.766 31.040 31.823 -0.028 0.000 0.658 24 V HN 0.313 nan 8.190 nan 0.000 0.455 25 A N -0.698 122.076 122.820 -0.077 0.000 1.873 25 A HA -0.135 4.182 4.320 -0.004 0.000 0.215 25 A C 2.363 179.879 177.584 -0.113 0.000 1.186 25 A CA 1.897 53.848 52.037 -0.144 0.000 0.616 25 A CB -0.635 18.388 19.000 0.038 0.000 0.823 25 A HN 0.322 nan 8.150 nan 0.000 0.442 26 V N 0.954 120.820 119.914 -0.080 0.000 2.233 26 V HA -0.301 3.816 4.120 -0.004 0.000 0.247 26 V C 2.274 178.327 176.094 -0.068 0.000 1.050 26 V CA 2.466 64.724 62.300 -0.069 0.000 1.010 26 V CB -0.944 30.835 31.823 -0.073 0.000 0.637 26 V HN 0.526 nan 8.190 nan 0.000 0.444 27 D N -0.362 119.993 120.400 -0.075 0.000 2.106 27 D HA -0.220 4.417 4.640 -0.004 0.000 0.191 27 D C 2.185 178.441 176.300 -0.072 0.000 0.997 27 D CA 1.872 55.832 54.000 -0.067 0.000 0.834 27 D CB -0.269 40.489 40.800 -0.068 0.000 0.956 27 D HN 0.552 nan 8.370 nan 0.000 0.448 28 E N 0.540 120.678 120.200 -0.104 0.000 2.046 28 E HA -0.060 4.288 4.350 -0.004 0.000 0.190 28 E C 2.224 178.778 176.600 -0.076 0.000 0.982 28 E CA 0.670 57.002 56.400 -0.112 0.000 0.800 28 E CB -0.434 29.154 29.700 -0.187 0.000 0.756 28 E HN 0.251 nan 8.360 nan 0.000 0.449 29 L N 0.124 121.302 121.223 -0.075 0.000 2.141 29 L HA -0.095 4.242 4.340 -0.004 0.000 0.209 29 L C 2.644 179.523 176.870 0.016 0.000 1.094 29 L CA 1.247 56.087 54.840 -0.001 0.000 0.763 29 L CB -0.548 41.515 42.059 0.008 0.000 0.908 29 L HN 0.160 nan 8.230 nan 0.000 0.437 30 S N -0.026 115.666 115.700 -0.012 0.000 2.368 30 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 30 S C 2.233 176.826 174.600 -0.012 0.000 1.029 30 S CA 1.179 59.373 58.200 -0.010 0.000 0.988 30 S CB -0.181 63.006 63.200 -0.021 0.000 0.838 30 S HN 0.325 nan 8.310 nan 0.000 0.462 31 R N 0.476 120.965 120.500 -0.020 0.000 2.127 31 R HA -0.075 4.263 4.340 -0.004 0.000 0.238 31 R C 2.165 178.459 176.300 -0.011 0.000 1.134 31 R CA 1.723 57.811 56.100 -0.020 0.000 0.975 31 R CB -0.322 29.960 30.300 -0.029 0.000 0.865 31 R HN 0.552 nan 8.270 nan 0.000 0.447 32 Q N -1.184 118.617 119.800 0.003 0.000 2.436 32 Q HA 0.008 4.345 4.340 -0.004 0.000 0.209 32 Q C 0.905 176.902 176.000 -0.004 0.000 0.965 32 Q CA 0.767 56.580 55.803 0.017 0.000 0.910 32 Q CB 0.407 29.191 28.738 0.077 0.000 0.980 32 Q HN 0.707 nan 8.270 nan 0.000 0.491 33 G N -0.082 108.712 108.800 -0.009 0.000 2.175 33 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.244 33 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.244 33 G C 0.185 175.067 174.900 -0.029 0.000 0.982 33 G CA -0.169 44.917 45.100 -0.025 0.000 0.641 33 G HN 0.363 nan 8.290 nan 0.000 0.527 34 C N 1.651 120.949 119.300 -0.002 0.000 2.676 34 C HA 0.523 4.981 4.460 -0.004 0.000 0.416 34 C C 1.393 176.390 174.990 0.012 0.000 1.299 34 C CA 0.438 59.462 59.018 0.011 0.000 2.048 34 C CB 0.373 28.180 27.740 0.113 0.000 2.713 34 C HN 0.524 nan 8.230 nan 0.000 0.624 35 T N 3.016 117.575 114.554 0.008 0.000 2.779 35 T HA 0.386 4.733 4.350 -0.004 0.000 0.296 35 T C -0.111 174.612 174.700 0.039 0.000 0.938 35 T CA 0.014 62.124 62.100 0.017 0.000 1.119 35 T CB 0.211 69.086 68.868 0.011 0.000 0.891 35 T HN 0.489 nan 8.240 nan 0.000 0.526 36 V N 4.279 124.209 119.914 0.028 0.000 2.588 36 V HA 0.584 4.702 4.120 -0.004 0.000 0.304 36 V C 0.096 176.202 176.094 0.019 0.000 1.042 36 V CA -0.815 61.501 62.300 0.027 0.000 0.877 36 V CB 2.280 34.110 31.823 0.011 0.000 0.996 36 V HN 0.928 nan 8.190 nan 0.000 0.425 37 T N 3.388 117.954 114.554 0.021 0.000 2.876 37 T HA 0.693 5.041 4.350 -0.004 0.000 0.289 37 T C -0.764 173.937 174.700 0.002 0.000 1.014 37 T CA -0.559 61.553 62.100 0.020 0.000 0.986 37 T CB 2.055 70.948 68.868 0.041 0.000 1.021 37 T HN 0.358 nan 8.240 nan 0.000 0.458 38 V N 2.131 122.046 119.914 0.001 0.000 2.487 38 V HA 0.455 4.572 4.120 -0.004 0.000 0.298 38 V C -0.082 176.023 176.094 0.019 0.000 1.028 38 V CA -0.816 61.477 62.300 -0.012 0.000 0.860 38 V CB 1.952 33.754 31.823 -0.035 0.000 0.991 38 V HN 0.970 nan 8.190 nan 0.000 0.427 39 S N 3.142 118.842 115.700 0.000 0.000 2.415 39 S HA 0.195 4.663 4.470 -0.004 0.000 0.313 39 S C -0.117 174.508 174.600 0.041 0.000 1.067 39 S CA -0.301 57.907 58.200 0.013 0.000 1.099 39 S CB 0.162 63.342 63.200 -0.033 0.000 0.991 39 S HN 0.807 nan 8.310 nan 0.000 0.491 40 D N 4.227 124.704 120.400 0.128 0.000 2.494 40 D HA 0.176 4.813 4.640 -0.004 0.000 0.217 40 D C 1.237 177.619 176.300 0.137 0.000 1.153 40 D CA -0.320 53.831 54.000 0.252 0.000 0.954 40 D CB 0.096 41.067 40.800 0.284 0.000 1.034 40 D HN 0.407 nan 8.370 nan 0.000 0.518 41 L N 2.568 123.791 121.223 -0.000 0.000 2.013 41 L HA -0.275 4.063 4.340 -0.004 0.000 0.212 41 L C 1.698 178.556 176.870 -0.021 0.000 1.073 41 L CA 1.284 56.080 54.840 -0.073 0.000 0.753 41 L CB -0.628 41.256 42.059 -0.292 0.000 0.890 41 L HN 0.429 nan 8.230 nan 0.000 0.432 42 Y N -0.057 120.273 120.300 0.049 0.000 2.181 42 Y HA -0.180 4.367 4.550 -0.004 0.000 0.288 42 Y C 2.656 178.616 175.900 0.099 0.000 1.146 42 Y CA 1.175 59.315 58.100 0.068 0.000 1.164 42 Y CB -0.673 37.801 38.460 0.024 0.000 0.982 42 Y HN 0.125 nan 8.280 nan 0.000 0.515 43 A N -0.567 122.410 122.820 0.261 0.000 2.066 43 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 43 A C 2.034 179.717 177.584 0.165 0.000 1.157 43 A CA 1.318 53.473 52.037 0.196 0.000 0.670 43 A CB -0.714 18.394 19.000 0.180 0.000 0.804 43 A HN 0.471 nan 8.150 nan 0.000 0.453 44 M N -1.311 118.394 119.600 0.176 0.000 2.595 44 M HA 0.044 4.522 4.480 -0.004 0.000 0.248 44 M C 0.734 177.138 176.300 0.173 0.000 1.119 44 M CA 0.313 55.721 55.300 0.180 0.000 1.079 44 M CB -0.104 32.638 32.600 0.236 0.000 1.472 44 M HN 0.447 nan 8.290 nan 0.000 0.501 45 N N 1.087 119.888 118.700 0.168 0.000 2.714 45 N HA -0.245 4.492 4.740 -0.004 0.000 0.252 45 N C -0.707 174.883 175.510 0.134 0.000 1.014 45 N CA 0.176 53.310 53.050 0.140 0.000 0.735 45 N CB -1.311 37.236 38.487 0.101 0.000 0.924 45 N HN 0.323 nan 8.380 nan 0.000 0.540 46 F N 0.989 120.953 119.950 0.023 0.000 2.608 46 F HA 0.080 4.605 4.527 -0.004 0.000 0.380 46 F C 1.045 176.856 175.800 0.019 0.000 1.083 46 F CA -0.153 57.867 58.000 0.032 0.000 1.266 46 F CB 0.462 39.491 39.000 0.048 0.000 1.076 46 F HN 0.224 nan 8.300 nan 0.000 0.574 47 E N 8.332 128.190 120.200 -0.569 0.000 2.292 47 E HA 0.148 4.495 4.350 -0.004 0.000 0.265 47 E C -2.192 174.232 176.600 -0.293 0.000 1.093 47 E CA -1.696 54.476 56.400 -0.381 0.000 0.922 47 E CB 0.876 30.365 29.700 -0.352 0.000 1.001 47 E HN 0.301 nan 8.360 nan 0.000 0.444 48 P HA 0.079 nan 4.420 nan 0.000 0.239 48 P C -0.571 176.731 177.300 0.003 0.000 1.188 48 P CA 0.234 63.372 63.100 0.064 0.000 0.794 48 P CB 0.438 32.187 31.700 0.083 0.000 0.937 49 R N 0.788 121.264 120.500 -0.041 0.000 2.389 49 R HA 0.519 4.857 4.340 -0.004 0.000 0.295 49 R C 0.201 176.442 176.300 -0.098 0.000 1.075 49 R CA -0.444 55.620 56.100 -0.060 0.000 1.005 49 R CB 0.477 30.750 30.300 -0.046 0.000 0.987 49 R HN -0.024 nan 8.270 nan 0.000 0.452 50 A N 2.812 125.511 122.820 -0.201 0.000 2.376 50 A HA 0.303 4.621 4.320 -0.004 0.000 0.298 50 A C 0.265 177.722 177.584 -0.213 0.000 1.271 50 A CA -0.173 51.589 52.037 -0.459 0.000 0.926 50 A CB 0.002 18.388 19.000 -1.023 0.000 1.141 50 A HN 0.795 nan 8.150 nan 0.000 0.539 51 T N -1.137 113.488 114.554 0.119 0.000 2.812 51 T HA 0.454 4.801 4.350 -0.004 0.000 0.294 51 T C 0.482 175.303 174.700 0.201 0.000 1.159 51 T CA 0.054 62.247 62.100 0.155 0.000 1.008 51 T CB 1.340 70.205 68.868 -0.005 0.000 1.289 51 T HN 0.449 nan 8.240 nan 0.000 0.514 52 D N 0.269 120.544 120.400 -0.209 0.000 2.309 52 D HA -0.104 4.533 4.640 -0.004 0.000 0.212 52 D C 1.230 177.461 176.300 -0.114 0.000 0.968 52 D CA 0.836 54.595 54.000 -0.401 0.000 0.882 52 D CB -0.261 40.075 40.800 -0.773 0.000 0.918 52 D HN 0.719 nan 8.370 nan 0.000 0.503 53 K N 0.016 120.379 120.400 -0.061 0.000 2.439 53 K HA -0.045 4.272 4.320 -0.004 0.000 0.197 53 K C 0.830 177.434 176.600 0.006 0.000 1.041 53 K CA 0.742 57.010 56.287 -0.032 0.000 0.970 53 K CB 0.159 32.635 32.500 -0.039 0.000 0.773 53 K HN 0.048 nan 8.250 nan 0.000 0.479 54 D N 0.512 120.953 120.400 0.068 0.000 2.371 54 D HA -0.008 4.630 4.640 -0.004 0.000 0.221 54 D C -0.235 176.084 176.300 0.032 0.000 0.986 54 D CA 0.826 54.873 54.000 0.079 0.000 0.899 54 D CB 0.128 41.054 40.800 0.210 0.000 0.902 54 D HN 0.132 nan 8.370 nan 0.000 0.530 55 I N 0.006 120.592 120.570 0.026 0.000 2.466 55 I HA 0.040 4.207 4.170 -0.004 0.000 0.279 55 I C 0.380 176.497 176.117 -0.000 0.000 1.033 55 I CA -0.188 61.119 61.300 0.012 0.000 1.123 55 I CB 1.996 40.017 38.000 0.035 0.000 1.237 55 I HN -0.394 nan 8.210 nan 0.000 0.460 56 T N 4.948 119.496 114.554 -0.009 0.000 4.313 56 T HA 0.610 4.958 4.350 -0.004 0.000 0.272 56 T C 0.259 174.950 174.700 -0.015 0.000 1.298 56 T CA 0.020 62.111 62.100 -0.014 0.000 1.124 56 T CB -0.824 68.034 68.868 -0.017 0.000 1.352 56 T HN 0.854 nan 8.240 nan 0.000 1.013 57 G N 0.790 109.584 108.800 -0.010 0.000 2.600 57 G HA2 0.436 4.393 3.960 -0.004 0.000 0.293 57 G HA3 0.436 4.393 3.960 -0.004 0.000 0.293 57 G C -0.651 174.247 174.900 -0.004 0.000 1.408 57 G CA -0.756 44.337 45.100 -0.011 0.000 0.782 57 G HN 0.212 nan 8.290 nan 0.000 0.482 58 T N 1.017 115.568 114.554 -0.005 0.000 2.656 58 T HA 0.026 4.374 4.350 -0.004 0.000 0.258 58 T C 0.494 175.201 174.700 0.012 0.000 1.020 58 T CA 0.259 62.360 62.100 0.001 0.000 1.191 58 T CB 0.233 69.099 68.868 -0.003 0.000 1.004 58 T HN 0.474 nan 8.240 nan 0.000 0.498 59 L N 4.662 125.901 121.223 0.027 0.000 2.530 59 L HA 0.139 4.476 4.340 -0.004 0.000 0.273 59 L C 1.651 178.552 176.870 0.053 0.000 1.141 59 L CA 0.593 55.470 54.840 0.062 0.000 0.905 59 L CB 0.280 42.385 42.059 0.076 0.000 1.202 59 L HN 0.807 nan 8.230 nan 0.000 0.473 60 S N 4.152 119.878 115.700 0.043 0.000 2.414 60 S HA -0.217 4.250 4.470 -0.004 0.000 0.225 60 S C 1.057 175.677 174.600 0.033 0.000 1.041 60 S CA 1.688 59.902 58.200 0.023 0.000 1.114 60 S CB -0.182 63.021 63.200 0.005 0.000 1.064 60 S HN 0.791 nan 8.310 nan 0.000 0.420 61 N N 1.456 120.184 118.700 0.047 0.000 2.678 61 N HA 0.350 5.088 4.740 -0.004 0.000 0.231 61 N C -2.362 173.206 175.510 0.096 0.000 1.038 61 N CA -2.295 50.788 53.050 0.054 0.000 0.932 61 N CB 1.622 40.131 38.487 0.037 0.000 1.176 61 N HN 0.253 nan 8.380 nan 0.000 0.511 62 P HA 0.059 nan 4.420 nan 0.000 0.249 62 P C 0.719 178.068 177.300 0.081 0.000 1.229 62 P CA 0.484 63.639 63.100 0.091 0.000 0.788 62 P CB 0.831 32.560 31.700 0.048 0.000 1.072 63 E N -0.057 120.186 120.200 0.071 0.000 2.042 63 E HA 0.038 4.385 4.350 -0.004 0.000 0.189 63 E C -0.056 176.591 176.600 0.078 0.000 0.974 63 E CA 0.833 57.269 56.400 0.059 0.000 0.806 63 E CB 0.368 30.092 29.700 0.041 0.000 0.769 63 E HN -0.040 nan 8.360 nan 0.000 0.451 64 V N 2.568 122.532 119.914 0.084 0.000 2.293 64 V HA 0.143 4.261 4.120 -0.004 0.000 0.275 64 V C -0.550 175.622 176.094 0.130 0.000 1.021 64 V CA -0.509 61.846 62.300 0.092 0.000 0.815 64 V CB 0.539 32.392 31.823 0.050 0.000 1.025 64 V HN 0.140 nan 8.190 nan 0.000 0.448 65 F N 5.520 125.487 119.950 0.029 0.000 2.471 65 F HA 0.396 4.920 4.527 -0.004 0.000 0.365 65 F C 0.446 176.280 175.800 0.057 0.000 1.095 65 F CA -0.057 57.967 58.000 0.041 0.000 1.174 65 F CB 0.389 39.418 39.000 0.048 0.000 1.105 65 F HN 0.504 nan 8.300 nan 0.000 0.535 66 N N 6.157 124.492 118.700 -0.609 0.000 2.518 66 N HA 0.025 4.762 4.740 -0.004 0.000 0.254 66 N C 0.322 175.376 175.510 -0.759 0.000 0.979 66 N CA -0.362 52.383 53.050 -0.507 0.000 0.930 66 N CB 0.459 38.813 38.487 -0.221 0.000 1.152 66 N HN 0.778 nan 8.380 nan 0.000 0.505 67 Y N 3.782 123.610 120.300 -0.787 0.000 2.145 67 Y HA -0.016 4.531 4.550 -0.004 0.000 0.286 67 Y C 2.010 177.778 175.900 -0.220 0.000 1.145 67 Y CA 2.437 60.213 58.100 -0.539 0.000 1.148 67 Y CB -0.325 38.049 38.460 -0.144 0.000 0.981 67 Y HN 0.614 nan 8.280 nan 0.000 0.507 68 G N -0.379 108.409 108.800 -0.021 0.000 2.491 68 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.218 68 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.218 68 G C 1.690 176.548 174.900 -0.069 0.000 1.180 68 G CA 1.794 46.890 45.100 -0.006 0.000 0.774 68 G HN 0.368 nan 8.290 nan 0.000 0.562 69 V N 0.730 120.587 119.914 -0.094 0.000 2.307 69 V HA -0.102 4.015 4.120 -0.004 0.000 0.245 69 V C 2.820 178.869 176.094 -0.075 0.000 1.045 69 V CA 1.967 64.242 62.300 -0.042 0.000 1.024 69 V CB -0.339 31.454 31.823 -0.049 0.000 0.651 69 V HN 0.316 nan 8.190 nan 0.000 0.449 70 E N 0.815 120.906 120.200 -0.182 0.000 2.077 70 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 70 E C 2.415 178.943 176.600 -0.121 0.000 0.989 70 E CA 2.032 58.357 56.400 -0.124 0.000 0.800 70 E CB -0.694 28.967 29.700 -0.064 0.000 0.746 70 E HN 0.816 nan 8.360 nan 0.000 0.452 71 T N -1.949 112.460 114.554 -0.241 0.000 2.942 71 T HA -0.128 4.219 4.350 -0.004 0.000 0.265 71 T C 1.923 176.625 174.700 0.002 0.000 1.062 71 T CA 1.312 63.292 62.100 -0.199 0.000 1.139 71 T CB -0.485 68.130 68.868 -0.423 0.000 0.883 71 T HN 0.328 nan 8.240 nan 0.000 0.468 72 H N 1.441 120.448 119.070 -0.105 0.000 2.265 72 H HA -0.114 4.440 4.556 -0.004 0.000 0.295 72 H C 2.313 177.650 175.328 0.014 0.000 1.084 72 H CA 1.830 57.848 56.048 -0.049 0.000 1.261 72 H CB -0.027 29.695 29.762 -0.066 0.000 1.360 72 H HN 0.505 nan 8.280 nan 0.000 0.487 73 E N 0.131 120.306 120.200 -0.042 0.000 2.110 73 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 73 E C 2.375 178.947 176.600 -0.046 0.000 0.988 73 E CA 0.660 56.989 56.400 -0.118 0.000 0.804 73 E CB -0.068 29.571 29.700 -0.102 0.000 0.745 73 E HN 0.549 nan 8.360 nan 0.000 0.458 74 A N 0.737 123.551 122.820 -0.009 0.000 1.933 74 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 74 A C 1.994 179.584 177.584 0.011 0.000 1.175 74 A CA 1.194 53.226 52.037 -0.008 0.000 0.628 74 A CB -0.699 18.295 19.000 -0.009 0.000 0.814 74 A HN 0.378 nan 8.150 nan 0.000 0.444 75 Y N 0.967 121.245 120.300 -0.036 0.000 2.128 75 Y HA -0.242 4.306 4.550 -0.004 0.000 0.284 75 Y C 2.212 178.104 175.900 -0.013 0.000 1.154 75 Y CA 2.368 60.461 58.100 -0.011 0.000 1.149 75 Y CB -0.227 38.255 38.460 0.037 0.000 0.976 75 Y HN 0.290 nan 8.280 nan 0.000 0.505 76 K N -0.573 119.789 120.400 -0.062 0.000 2.097 76 K HA -0.149 4.168 4.320 -0.004 0.000 0.205 76 K C 1.653 178.154 176.600 -0.166 0.000 1.050 76 K CA 1.284 57.487 56.287 -0.141 0.000 0.938 76 K CB -0.111 32.336 32.500 -0.087 0.000 0.718 76 K HN 0.363 nan 8.250 nan 0.000 0.442 77 Q N 0.785 120.508 119.800 -0.128 0.000 2.415 77 Q HA 0.037 4.374 4.340 -0.004 0.000 0.206 77 Q C -0.414 175.515 176.000 -0.118 0.000 0.946 77 Q CA 0.157 55.897 55.803 -0.105 0.000 0.951 77 Q CB 0.230 28.924 28.738 -0.072 0.000 1.026 77 Q HN 0.194 nan 8.270 nan 0.000 0.510 78 R N 0.969 121.361 120.500 -0.180 0.000 3.109 78 R HA -0.141 4.197 4.340 -0.004 0.000 0.241 78 R C 0.019 176.261 176.300 -0.097 0.000 0.882 78 R CA 1.020 57.018 56.100 -0.169 0.000 0.604 78 R CB -2.752 27.455 30.300 -0.154 0.000 1.040 78 R HN 0.363 nan 8.270 nan 0.000 0.480 79 S N -1.414 114.241 115.700 -0.074 0.000 2.835 79 S HA 0.338 4.805 4.470 -0.004 0.000 0.248 79 S C 0.430 175.013 174.600 -0.028 0.000 1.070 79 S CA -0.794 57.380 58.200 -0.044 0.000 1.090 79 S CB 0.478 63.655 63.200 -0.038 0.000 0.978 79 S HN 0.270 nan 8.310 nan 0.000 0.510 80 L N 1.971 123.179 121.223 -0.024 0.000 2.439 80 L HA 0.689 5.026 4.340 -0.004 0.000 0.261 80 L C 1.039 177.900 176.870 -0.014 0.000 1.153 80 L CA -0.656 54.179 54.840 -0.009 0.000 0.808 80 L CB 0.696 42.761 42.059 0.011 0.000 1.126 80 L HN 0.439 nan 8.230 nan 0.000 0.460 81 A N 0.773 123.586 122.820 -0.011 0.000 2.466 81 A HA 0.171 4.488 4.320 -0.004 0.000 0.238 81 A C 1.162 178.736 177.584 -0.016 0.000 1.074 81 A CA 0.317 52.344 52.037 -0.017 0.000 0.774 81 A CB 0.289 19.275 19.000 -0.023 0.000 1.015 81 A HN 0.892 nan 8.150 nan 0.000 0.498 82 S N 0.375 116.068 115.700 -0.012 0.000 2.436 82 S HA -0.143 4.325 4.470 -0.004 0.000 0.228 82 S C 1.261 175.870 174.600 0.016 0.000 1.014 82 S CA 1.101 59.300 58.200 -0.001 0.000 0.950 82 S CB -0.391 62.811 63.200 0.003 0.000 0.784 82 S HN 0.857 nan 8.310 nan 0.000 0.504 83 D N 2.483 122.890 120.400 0.011 0.000 2.117 83 D HA -0.140 4.497 4.640 -0.004 0.000 0.197 83 D C 1.889 178.247 176.300 0.096 0.000 0.987 83 D CA 1.015 55.049 54.000 0.055 0.000 0.829 83 D CB -0.664 40.118 40.800 -0.030 0.000 0.961 83 D HN 0.522 nan 8.370 nan 0.000 0.460 84 I N 1.259 121.841 120.570 0.020 0.000 2.113 84 I HA -0.250 3.917 4.170 -0.004 0.000 0.238 84 I C 2.670 178.745 176.117 -0.069 0.000 1.070 84 I CA 2.028 63.318 61.300 -0.016 0.000 1.332 84 I CB -0.624 37.352 38.000 -0.039 0.000 1.044 84 I HN 0.167 nan 8.210 nan 0.000 0.402 85 T N -2.217 112.307 114.554 -0.051 0.000 2.867 85 T HA -0.138 4.209 4.350 -0.004 0.000 0.268 85 T C 1.496 176.172 174.700 -0.040 0.000 1.057 85 T CA 1.164 63.222 62.100 -0.070 0.000 1.136 85 T CB -0.449 68.396 68.868 -0.038 0.000 0.874 85 T HN 0.189 nan 8.240 nan 0.000 0.466 86 D N 1.506 121.911 120.400 0.009 0.000 2.104 86 D HA -0.099 4.538 4.640 -0.004 0.000 0.194 86 D C 2.353 178.690 176.300 0.061 0.000 0.994 86 D CA 1.115 55.143 54.000 0.047 0.000 0.830 86 D CB -0.207 40.643 40.800 0.083 0.000 0.959 86 D HN 0.393 nan 8.370 nan 0.000 0.452 87 E N 0.616 120.852 120.200 0.060 0.000 2.106 87 E HA -0.143 4.205 4.350 -0.004 0.000 0.192 87 E C 2.158 178.749 176.600 -0.016 0.000 0.984 87 E CA 0.614 57.063 56.400 0.081 0.000 0.806 87 E CB -0.293 29.407 29.700 -0.002 0.000 0.750 87 E HN 0.500 nan 8.360 nan 0.000 0.458 88 Q N 0.542 120.206 119.800 -0.225 0.000 2.170 88 Q HA -0.107 4.231 4.340 -0.004 0.000 0.203 88 Q C 2.109 178.079 176.000 -0.050 0.000 0.976 88 Q CA 1.064 56.569 55.803 -0.496 0.000 0.858 88 Q CB -0.034 28.111 28.738 -0.988 0.000 0.907 88 Q HN 0.201 nan 8.270 nan 0.000 0.433 89 K N 0.796 121.206 120.400 0.016 0.000 2.026 89 K HA -0.157 4.161 4.320 -0.004 0.000 0.208 89 K C 1.991 178.678 176.600 0.145 0.000 1.048 89 K CA 1.235 57.581 56.287 0.100 0.000 0.929 89 K CB -0.032 32.509 32.500 0.068 0.000 0.713 89 K HN 0.102 nan 8.250 nan 0.000 0.439 90 K N 0.547 121.034 120.400 0.145 0.000 2.057 90 K HA -0.116 4.202 4.320 -0.004 0.000 0.207 90 K C 2.127 178.864 176.600 0.227 0.000 1.049 90 K CA 1.310 57.699 56.287 0.170 0.000 0.931 90 K CB -0.153 32.455 32.500 0.179 0.000 0.714 90 K HN -0.055 nan 8.250 nan 0.000 0.440 91 V N 1.252 121.352 119.914 0.311 0.000 2.379 91 V HA -0.202 3.915 4.120 -0.004 0.000 0.245 91 V C 2.388 178.701 176.094 0.365 0.000 1.044 91 V CA 1.591 64.142 62.300 0.417 0.000 1.036 91 V CB -0.455 31.732 31.823 0.606 0.000 0.664 91 V HN 0.290 nan 8.190 nan 0.000 0.453 92 R N 0.342 121.083 120.500 0.402 0.000 2.105 92 R HA -0.202 4.135 4.340 -0.004 0.000 0.239 92 R C 2.048 178.450 176.300 0.169 0.000 1.135 92 R CA 1.975 58.247 56.100 0.287 0.000 0.967 92 R CB -0.123 30.380 30.300 0.338 0.000 0.861 92 R HN 0.632 nan 8.270 nan 0.000 0.442 93 E N -0.385 119.913 120.200 0.163 0.000 2.385 93 E HA 0.104 4.451 4.350 -0.004 0.000 0.194 93 E C -0.060 176.608 176.600 0.113 0.000 1.013 93 E CA 0.142 56.611 56.400 0.115 0.000 0.866 93 E CB 0.464 30.224 29.700 0.100 0.000 0.832 93 E HN 0.345 nan 8.360 nan 0.000 0.500 94 A N 1.567 124.477 122.820 0.151 0.000 2.388 94 A HA 0.043 4.361 4.320 -0.004 0.000 0.257 94 A C 0.404 178.089 177.584 0.169 0.000 1.095 94 A CA -0.284 51.850 52.037 0.161 0.000 0.791 94 A CB 0.386 19.501 19.000 0.191 0.000 1.029 94 A HN 0.005 nan 8.150 nan 0.000 0.489 95 D N 0.328 120.838 120.400 0.182 0.000 2.327 95 D HA 0.090 4.727 4.640 -0.004 0.000 0.205 95 D C -0.232 176.253 176.300 0.308 0.000 0.989 95 D CA 0.780 54.911 54.000 0.219 0.000 0.873 95 D CB 0.347 41.257 40.800 0.185 0.000 0.955 95 D HN 0.331 nan 8.370 nan 0.000 0.515 96 L N 1.078 122.482 121.223 0.300 0.000 2.438 96 L HA 0.324 4.662 4.340 -0.004 0.000 0.270 96 L C -1.363 175.567 176.870 0.100 0.000 0.972 96 L CA -0.779 54.179 54.840 0.197 0.000 0.831 96 L CB 2.317 44.434 42.059 0.096 0.000 1.273 96 L HN -0.363 nan 8.230 nan 0.000 0.405 97 V N 6.490 126.425 119.914 0.034 0.000 2.370 97 V HA 0.497 4.615 4.120 -0.004 0.000 0.283 97 V C 0.163 176.067 176.094 -0.317 0.000 1.023 97 V CA -0.357 61.834 62.300 -0.181 0.000 0.857 97 V CB 1.363 33.060 31.823 -0.211 0.000 0.985 97 V HN 0.614 nan 8.190 nan 0.000 0.443 98 I N 4.964 125.326 120.570 -0.345 0.000 2.377 98 I HA 0.472 4.639 4.170 -0.004 0.000 0.293 98 I C -0.917 174.929 176.117 -0.453 0.000 0.987 98 I CA -0.268 60.896 61.300 -0.226 0.000 1.185 98 I CB 1.572 39.555 38.000 -0.029 0.000 1.341 98 I HN 0.423 nan 8.210 nan 0.000 0.455 99 F N 4.378 124.309 119.950 -0.032 0.000 2.402 99 F HA 0.402 4.926 4.527 -0.004 0.000 0.355 99 F C 0.160 176.023 175.800 0.106 0.000 1.123 99 F CA -0.655 57.352 58.000 0.013 0.000 1.021 99 F CB 1.435 40.467 39.000 0.054 0.000 1.160 99 F HN 0.335 nan 8.300 nan 0.000 0.451 100 Q N 5.591 125.531 119.800 0.234 0.000 2.341 100 Q HA 0.623 4.961 4.340 -0.004 0.000 0.268 100 Q C -1.596 174.526 176.000 0.203 0.000 1.013 100 Q CA -0.570 55.303 55.803 0.115 0.000 0.798 100 Q CB 0.882 29.720 28.738 0.167 0.000 1.253 100 Q HN 0.494 nan 8.270 nan 0.000 0.457 101 F N 2.000 121.924 119.950 -0.043 0.000 2.665 101 F HA 0.810 5.334 4.527 -0.005 0.000 0.308 101 F C -2.960 172.791 175.800 -0.081 0.000 1.112 101 F CA -2.412 55.532 58.000 -0.093 0.000 0.972 101 F CB 1.154 40.067 39.000 -0.145 0.000 1.295 101 F HN 0.291 nan 8.300 nan 0.000 0.440 102 P HA 0.231 nan 4.420 nan 0.000 0.279 102 P C -0.835 176.530 177.300 0.108 0.000 1.239 102 P CA -0.214 62.895 63.100 0.014 0.000 0.789 102 P CB 2.013 33.790 31.700 0.128 0.000 0.933 103 L N 4.381 125.640 121.223 0.060 0.000 2.462 103 L HA 0.155 4.493 4.340 -0.004 0.000 0.272 103 L C -0.764 176.283 176.870 0.295 0.000 1.166 103 L CA 0.340 55.251 54.840 0.118 0.000 0.880 103 L CB -0.923 41.046 42.059 -0.150 0.000 1.142 103 L HN 0.233 nan 8.230 nan 0.000 0.473 104 Y N 4.919 125.234 120.300 0.026 0.000 2.338 104 Y HA 0.254 4.801 4.550 -0.004 0.000 0.328 104 Y C -0.637 175.320 175.900 0.096 0.000 0.965 104 Y CA -1.532 56.538 58.100 -0.050 0.000 1.208 104 Y CB 0.526 39.007 38.460 0.035 0.000 1.132 104 Y HN 0.685 nan 8.280 nan 0.000 0.469 105 W N 4.802 126.242 121.300 0.234 0.000 5.563 105 W HA -0.268 4.388 4.660 -0.006 0.000 0.396 105 W C 0.008 176.711 176.519 0.306 0.000 1.519 105 W CA -0.031 57.430 57.345 0.194 0.000 0.953 105 W CB -1.796 27.725 29.460 0.102 0.000 2.691 105 W HN 0.581 nan 8.180 nan 0.000 1.444 106 F N -1.184 118.840 119.950 0.123 0.000 3.084 106 F HA -0.340 4.183 4.527 -0.005 0.000 0.286 106 F C 1.026 176.840 175.800 0.024 0.000 0.855 106 F CA 1.494 59.472 58.000 -0.036 0.000 1.091 106 F CB -1.916 37.213 39.000 0.215 0.000 1.177 106 F HN 0.156 nan 8.300 nan 0.000 0.542 107 S N -1.805 114.023 115.700 0.213 0.000 2.873 107 S HA 0.810 5.278 4.470 -0.004 0.000 0.303 107 S C -0.536 174.107 174.600 0.073 0.000 1.222 107 S CA -0.170 58.133 58.200 0.172 0.000 0.923 107 S CB 1.003 64.320 63.200 0.196 0.000 1.286 107 S HN 0.638 nan 8.310 nan 0.000 0.571 108 V N 0.829 120.654 119.914 -0.149 0.000 2.785 108 V HA 0.662 4.780 4.120 -0.004 0.000 0.300 108 V C -2.693 173.291 176.094 -0.184 0.000 1.062 108 V CA -2.004 60.034 62.300 -0.438 0.000 1.029 108 V CB -0.044 31.352 31.823 -0.712 0.000 1.024 108 V HN 0.683 nan 8.190 nan 0.000 0.477 109 P HA 0.156 nan 4.420 nan 0.000 0.267 109 P C 0.792 178.048 177.300 -0.074 0.000 1.200 109 P CA 0.649 63.595 63.100 -0.257 0.000 0.772 109 P CB 0.692 32.047 31.700 -0.575 0.000 0.855 110 A N 3.628 126.497 122.820 0.082 0.000 1.948 110 A HA -0.235 4.083 4.320 -0.004 0.000 0.220 110 A C 2.043 179.640 177.584 0.023 0.000 1.177 110 A CA 1.701 53.778 52.037 0.067 0.000 0.636 110 A CB -1.565 17.506 19.000 0.118 0.000 0.815 110 A HN 0.675 nan 8.150 nan 0.000 0.449 111 I N -1.260 119.289 120.570 -0.035 0.000 2.264 111 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 111 I C 2.219 178.323 176.117 -0.022 0.000 1.111 111 I CA 1.474 62.735 61.300 -0.064 0.000 1.382 111 I CB -0.004 37.767 38.000 -0.382 0.000 1.060 111 I HN 0.381 nan 8.210 nan 0.000 0.418 112 L N 0.916 122.060 121.223 -0.131 0.000 2.095 112 L HA -0.149 4.188 4.340 -0.004 0.000 0.204 112 L C 2.315 179.167 176.870 -0.031 0.000 1.080 112 L CA 1.790 56.548 54.840 -0.137 0.000 0.759 112 L CB -0.960 40.922 42.059 -0.295 0.000 0.914 112 L HN 0.070 nan 8.230 nan 0.000 0.439 113 K N 0.093 120.461 120.400 -0.053 0.000 2.074 113 K HA -0.114 4.204 4.320 -0.004 0.000 0.209 113 K C 1.993 178.649 176.600 0.093 0.000 1.048 113 K CA 1.735 58.022 56.287 -0.000 0.000 0.926 113 K CB -1.134 31.364 32.500 -0.004 0.000 0.713 113 K HN 0.420 nan 8.250 nan 0.000 0.444 114 G N -0.826 108.056 108.800 0.138 0.000 2.422 114 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.218 114 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.218 114 G C 1.514 176.638 174.900 0.374 0.000 1.140 114 G CA 0.696 45.921 45.100 0.209 0.000 0.775 114 G HN 0.546 nan 8.290 nan 0.000 0.545 115 W N 1.049 122.459 121.300 0.184 0.000 2.355 115 W HA -0.081 4.577 4.660 -0.004 0.000 0.309 115 W C 2.705 179.289 176.519 0.109 0.000 1.206 115 W CA 1.679 59.075 57.345 0.086 0.000 1.284 115 W CB -0.032 29.261 29.460 -0.279 0.000 1.145 115 W HN 0.175 nan 8.180 nan 0.000 0.502 116 M N 0.339 120.210 119.600 0.453 0.000 2.080 116 M HA -0.257 4.221 4.480 -0.004 0.000 0.260 116 M C 1.637 178.011 176.300 0.124 0.000 1.068 116 M CA 2.125 57.595 55.300 0.283 0.000 1.109 116 M CB -0.772 31.925 32.600 0.161 0.000 1.342 116 M HN -0.110 nan 8.290 nan 0.000 0.405 117 D N -0.074 120.389 120.400 0.105 0.000 2.117 117 D HA -0.105 4.533 4.640 -0.004 0.000 0.197 117 D C 2.122 178.496 176.300 0.123 0.000 0.987 117 D CA 1.259 55.304 54.000 0.074 0.000 0.829 117 D CB -0.269 40.537 40.800 0.009 0.000 0.961 117 D HN 0.395 nan 8.370 nan 0.000 0.460 118 R N 0.040 120.609 120.500 0.115 0.000 2.156 118 R HA 0.110 4.447 4.340 -0.004 0.000 0.207 118 R C 2.235 178.545 176.300 0.016 0.000 1.040 118 R CA 0.206 56.395 56.100 0.149 0.000 1.013 118 R CB 0.207 30.592 30.300 0.140 0.000 0.931 118 R HN 0.071 nan 8.270 nan 0.000 0.465 119 V N 1.416 121.231 119.914 -0.164 0.000 2.500 119 V HA -0.024 4.093 4.120 -0.004 0.000 0.243 119 V C 1.393 177.378 176.094 -0.181 0.000 1.039 119 V CA 0.973 63.041 62.300 -0.387 0.000 1.053 119 V CB -0.054 31.128 31.823 -1.068 0.000 0.695 119 V HN 0.191 nan 8.190 nan 0.000 0.463 120 L N 2.414 123.628 121.223 -0.015 0.000 2.583 120 L HA 0.180 4.518 4.340 -0.004 0.000 0.239 120 L C 0.562 177.586 176.870 0.257 0.000 1.347 120 L CA -0.515 54.458 54.840 0.222 0.000 1.246 120 L CB -0.624 41.597 42.059 0.271 0.000 1.496 120 L HN 0.502 nan 8.230 nan 0.000 0.413 121 C N -0.831 118.547 119.300 0.129 0.000 2.422 121 C HA 0.353 4.810 4.460 -0.004 0.000 0.364 121 C C 0.638 175.434 174.990 -0.324 0.000 1.251 121 C CA -0.936 58.086 59.018 0.007 0.000 2.441 121 C CB 0.959 28.670 27.740 -0.047 0.000 2.393 121 C HN 0.720 nan 8.230 nan 0.000 0.606 122 Q N 0.996 120.434 119.800 -0.603 0.000 2.337 122 Q HA 0.430 4.767 4.340 -0.004 0.000 0.270 122 Q C 1.314 176.903 176.000 -0.686 0.000 1.002 122 Q CA 1.361 56.423 55.803 -1.235 0.000 0.888 122 Q CB 0.383 28.446 28.738 -1.124 0.000 1.222 122 Q HN 1.625 nan 8.270 nan 0.000 0.400 123 G N 3.331 111.762 108.800 -0.615 0.000 2.420 123 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.221 123 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.221 123 G C 0.305 174.924 174.900 -0.468 0.000 1.117 123 G CA 0.356 45.323 45.100 -0.222 0.000 0.657 123 G HN 0.688 nan 8.290 nan 0.000 0.512 124 F N 2.200 121.556 119.950 -0.989 0.000 2.123 124 F HA 0.562 5.086 4.527 -0.004 0.000 0.289 124 F C 2.584 178.178 175.800 -0.342 0.000 1.099 124 F CA 2.541 60.056 58.000 -0.808 0.000 1.234 124 F CB -0.242 38.229 39.000 -0.882 0.000 1.034 124 F HN 0.399 nan 8.300 nan 0.000 0.479 125 A N -1.076 121.530 122.820 -0.357 0.000 2.115 125 A HA 0.317 4.634 4.320 -0.004 0.000 0.211 125 A C -0.257 177.332 177.584 0.008 0.000 1.169 125 A CA 0.578 52.490 52.037 -0.207 0.000 0.787 125 A CB -0.591 18.525 19.000 0.193 0.000 0.858 125 A HN 0.499 nan 8.150 nan 0.000 0.474 126 F N -3.621 116.247 119.950 -0.137 0.000 2.773 126 F HA 0.777 5.302 4.527 -0.003 0.000 0.314 126 F C -1.712 174.042 175.800 -0.075 0.000 1.160 126 F CA -1.493 56.451 58.000 -0.094 0.000 0.920 126 F CB 0.619 39.619 39.000 -0.001 0.000 1.323 126 F HN -0.152 nan 8.300 nan 0.000 0.457 127 D N 0.532 120.972 120.400 0.066 0.000 2.579 127 D HA 0.501 5.139 4.640 -0.004 0.000 0.257 127 D C -1.448 175.037 176.300 0.308 0.000 1.176 127 D CA -0.273 53.727 54.000 -0.001 0.000 0.914 127 D CB 3.037 43.811 40.800 -0.044 0.000 1.431 127 D HN 0.520 nan 8.370 nan 0.000 0.454 128 I N 3.270 123.979 120.570 0.231 0.000 2.388 128 I HA 0.281 4.448 4.170 -0.004 0.000 0.281 128 I C -1.789 174.438 176.117 0.183 0.000 1.046 128 I CA -1.553 59.942 61.300 0.325 0.000 1.187 128 I CB -0.096 38.069 38.000 0.273 0.000 1.351 128 I HN 0.119 nan 8.210 nan 0.000 0.472 129 P HA 0.706 nan 4.420 nan 0.000 0.281 129 P C 0.122 177.401 177.300 -0.036 0.000 1.281 129 P CA -0.455 62.670 63.100 0.042 0.000 0.811 129 P CB 1.764 33.409 31.700 -0.092 0.000 1.154 130 G N -0.030 108.618 108.800 -0.253 0.000 2.587 130 G HA2 0.245 4.203 3.960 -0.004 0.000 0.216 130 G HA3 0.245 4.203 3.960 -0.004 0.000 0.216 130 G C -0.671 174.152 174.900 -0.128 0.000 1.124 130 G CA -0.441 44.557 45.100 -0.171 0.000 0.858 130 G HN 0.598 nan 8.290 nan 0.000 0.523 131 F N -2.217 117.552 119.950 -0.301 0.000 2.754 131 F HA 0.831 5.356 4.527 -0.004 0.000 0.320 131 F C 1.066 176.574 175.800 -0.487 0.000 1.156 131 F CA -1.746 55.838 58.000 -0.693 0.000 0.950 131 F CB 0.334 38.416 39.000 -1.530 0.000 1.388 131 F HN 0.225 nan 8.300 nan 0.000 0.485 132 Y N -0.471 119.651 120.300 -0.296 0.000 2.782 132 Y HA -0.383 4.165 4.550 -0.004 0.000 0.470 132 Y C 1.825 177.737 175.900 0.021 0.000 1.120 132 Y CA 1.765 59.803 58.100 -0.103 0.000 2.770 132 Y CB -1.820 36.539 38.460 -0.168 0.000 1.147 132 Y HN 0.704 nan 8.280 nan 0.000 0.619 133 D N -0.410 120.123 120.400 0.222 0.000 2.348 133 D HA 0.014 4.651 4.640 -0.004 0.000 0.216 133 D C 1.268 177.558 176.300 -0.016 0.000 0.970 133 D CA 1.396 55.462 54.000 0.110 0.000 0.889 133 D CB -0.264 40.601 40.800 0.109 0.000 0.912 133 D HN 0.335 nan 8.370 nan 0.000 0.524 134 S N -0.258 115.387 115.700 -0.092 0.000 2.575 134 S HA 0.262 4.729 4.470 -0.004 0.000 0.237 134 S C 1.005 175.517 174.600 -0.146 0.000 0.975 134 S CA -0.458 57.662 58.200 -0.134 0.000 0.960 134 S CB 0.867 63.956 63.200 -0.186 0.000 0.822 134 S HN 0.221 nan 8.310 nan 0.000 0.472 135 G N 0.960 109.679 108.800 -0.134 0.000 2.559 135 G HA2 0.244 4.201 3.960 -0.004 0.000 0.235 135 G HA3 0.244 4.201 3.960 -0.004 0.000 0.235 135 G C 0.600 175.412 174.900 -0.147 0.000 1.266 135 G CA -0.436 44.583 45.100 -0.136 0.000 0.847 135 G HN 0.449 nan 8.290 nan 0.000 0.583 136 L N 0.963 122.092 121.223 -0.158 0.000 2.622 136 L HA 0.107 4.445 4.340 -0.004 0.000 0.233 136 L C 1.359 178.048 176.870 -0.302 0.000 1.156 136 L CA 0.412 55.122 54.840 -0.216 0.000 0.866 136 L CB -0.265 41.645 42.059 -0.248 0.000 0.980 136 L HN 0.418 nan 8.230 nan 0.000 0.448 137 L N -0.103 120.909 121.223 -0.352 0.000 3.066 137 L HA 0.157 4.495 4.340 -0.004 0.000 0.265 137 L C 0.699 177.329 176.870 -0.401 0.000 1.232 137 L CA -0.330 54.222 54.840 -0.480 0.000 1.031 137 L CB 0.002 41.569 42.059 -0.820 0.000 1.379 137 L HN 0.313 nan 8.230 nan 0.000 0.563 138 Q N 0.219 119.874 119.800 -0.241 0.000 2.428 138 Q HA 0.264 4.602 4.340 -0.004 0.000 0.276 138 Q C 1.011 176.943 176.000 -0.114 0.000 1.059 138 Q CA 0.652 56.365 55.803 -0.151 0.000 0.923 138 Q CB 0.563 29.241 28.738 -0.098 0.000 1.283 138 Q HN 0.288 nan 8.270 nan 0.000 0.447 139 G N 1.250 110.014 108.800 -0.060 0.000 2.241 139 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.244 139 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.244 139 G C -0.134 174.778 174.900 0.019 0.000 0.998 139 G CA 0.260 45.348 45.100 -0.020 0.000 0.621 139 G HN 0.543 nan 8.290 nan 0.000 0.519 140 K N -0.022 120.378 120.400 0.001 0.000 2.095 140 K HA 0.780 5.098 4.320 -0.004 0.000 0.252 140 K C 0.067 176.839 176.600 0.287 0.000 0.977 140 K CA -0.664 55.705 56.287 0.136 0.000 0.900 140 K CB 1.486 34.050 32.500 0.107 0.000 1.060 140 K HN 0.175 nan 8.250 nan 0.000 0.449 141 L N 0.972 122.391 121.223 0.327 0.000 2.330 141 L HA 0.714 5.052 4.340 -0.004 0.000 0.271 141 L C -0.517 176.491 176.870 0.230 0.000 1.013 141 L CA -0.844 54.146 54.840 0.251 0.000 0.816 141 L CB 1.907 44.043 42.059 0.129 0.000 1.287 141 L HN 0.709 nan 8.230 nan 0.000 0.435 142 A N 2.593 125.455 122.820 0.069 0.000 2.475 142 A HA 0.858 5.175 4.320 -0.004 0.000 0.301 142 A C -1.581 175.991 177.584 -0.019 0.000 1.059 142 A CA -0.449 51.534 52.037 -0.090 0.000 0.710 142 A CB 1.895 20.647 19.000 -0.414 0.000 1.288 142 A HN 0.658 nan 8.150 nan 0.000 0.408 143 L N 2.271 123.516 121.223 0.037 0.000 2.505 143 L HA 0.542 4.880 4.340 -0.004 0.000 0.266 143 L C -1.676 175.282 176.870 0.147 0.000 0.954 143 L CA -0.650 54.226 54.840 0.060 0.000 0.852 143 L CB 1.546 43.638 42.059 0.055 0.000 1.282 143 L HN 0.736 nan 8.230 nan 0.000 0.403 144 L N 3.655 124.947 121.223 0.115 0.000 2.290 144 L HA 0.393 4.731 4.340 -0.004 0.000 0.284 144 L C 0.263 177.077 176.870 -0.093 0.000 1.078 144 L CA -0.041 54.886 54.840 0.144 0.000 0.815 144 L CB 1.517 43.688 42.059 0.185 0.000 1.162 144 L HN 0.553 nan 8.230 nan 0.000 0.435 145 S N 3.684 119.247 115.700 -0.227 0.000 2.566 145 S HA 0.642 5.110 4.470 -0.004 0.000 0.324 145 S C -0.667 173.535 174.600 -0.663 0.000 1.081 145 S CA -0.576 57.308 58.200 -0.526 0.000 1.105 145 S CB 0.738 63.484 63.200 -0.757 0.000 0.981 145 S HN 0.299 nan 8.310 nan 0.000 0.464 146 V N 4.515 124.020 119.914 -0.682 0.000 2.604 146 V HA 0.665 4.782 4.120 -0.004 0.000 0.305 146 V C 0.359 176.125 176.094 -0.547 0.000 1.043 146 V CA -0.857 60.939 62.300 -0.840 0.000 0.888 146 V CB 1.864 33.296 31.823 -0.652 0.000 0.995 146 V HN 0.921 nan 8.190 nan 0.000 0.429 147 T N 0.137 114.441 114.554 -0.416 0.000 2.888 147 T HA 0.785 5.132 4.350 -0.004 0.000 0.284 147 T C -0.119 174.464 174.700 -0.195 0.000 1.017 147 T CA -0.426 61.528 62.100 -0.243 0.000 1.022 147 T CB 1.769 70.598 68.868 -0.065 0.000 1.013 147 T HN 0.914 nan 8.240 nan 0.000 0.465 148 T N -1.142 113.322 114.554 -0.150 0.000 2.930 148 T HA 0.675 5.022 4.350 -0.004 0.000 0.290 148 T C 1.312 176.035 174.700 0.039 0.000 1.052 148 T CA -0.355 61.724 62.100 -0.035 0.000 1.017 148 T CB 1.461 70.359 68.868 0.051 0.000 1.137 148 T HN 0.745 nan 8.240 nan 0.000 0.511 149 G N -0.113 108.734 108.800 0.077 0.000 2.492 149 G HA2 0.404 4.361 3.960 -0.004 0.000 0.214 149 G HA3 0.404 4.361 3.960 -0.004 0.000 0.214 149 G C 0.762 175.729 174.900 0.111 0.000 1.147 149 G CA 0.040 45.174 45.100 0.056 0.000 0.809 149 G HN 1.088 nan 8.290 nan 0.000 0.533 150 G N 0.307 109.254 108.800 0.244 0.000 2.503 150 G HA2 0.432 4.390 3.960 -0.004 0.000 0.257 150 G HA3 0.432 4.390 3.960 -0.004 0.000 0.257 150 G C 0.405 175.498 174.900 0.322 0.000 1.214 150 G CA 0.442 45.696 45.100 0.257 0.000 0.839 150 G HN 0.401 nan 8.290 nan 0.000 0.559 151 T N -1.388 113.237 114.554 0.119 0.000 2.816 151 T HA 0.481 4.828 4.350 -0.004 0.000 0.282 151 T C 1.809 176.371 174.700 -0.229 0.000 0.993 151 T CA 0.295 62.397 62.100 0.004 0.000 0.994 151 T CB 1.429 70.264 68.868 -0.055 0.000 1.025 151 T HN 0.875 nan 8.240 nan 0.000 0.529 152 A N 0.422 122.858 122.820 -0.641 0.000 1.917 152 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 152 A C 2.258 179.551 177.584 -0.485 0.000 1.182 152 A CA 2.218 53.598 52.037 -1.094 0.000 0.633 152 A CB -1.248 17.295 19.000 -0.762 0.000 0.819 152 A HN 0.985 nan 8.150 nan 0.000 0.448 153 E N -0.532 119.503 120.200 -0.274 0.000 2.152 153 E HA -0.070 4.278 4.350 -0.004 0.000 0.192 153 E C 1.987 178.499 176.600 -0.148 0.000 0.983 153 E CA 1.197 57.493 56.400 -0.174 0.000 0.818 153 E CB -0.320 29.307 29.700 -0.122 0.000 0.758 153 E HN 0.649 nan 8.360 nan 0.000 0.467 154 M N -0.755 118.748 119.600 -0.162 0.000 2.202 154 M HA -0.167 4.310 4.480 -0.004 0.000 0.262 154 M C 0.425 176.562 176.300 -0.271 0.000 1.063 154 M CA 1.176 56.352 55.300 -0.207 0.000 1.097 154 M CB -0.092 32.353 32.600 -0.258 0.000 1.382 154 M HN 0.079 nan 8.290 nan 0.000 0.413 155 Y N 1.125 121.339 120.300 -0.144 0.000 2.928 155 Y HA 0.177 4.726 4.550 -0.002 0.000 0.390 155 Y C 0.791 176.578 175.900 -0.188 0.000 1.101 155 Y CA -0.498 57.533 58.100 -0.115 0.000 1.777 155 Y CB -0.539 37.886 38.460 -0.059 0.000 1.720 155 Y HN 0.088 nan 8.280 nan 0.000 0.484 156 T N -4.709 109.806 114.554 -0.065 0.000 2.926 156 T HA 0.363 4.711 4.350 -0.004 0.000 0.289 156 T C 1.055 175.708 174.700 -0.079 0.000 1.054 156 T CA -1.060 60.977 62.100 -0.105 0.000 1.015 156 T CB 1.967 70.774 68.868 -0.101 0.000 1.167 156 T HN 0.122 nan 8.240 nan 0.000 0.526 157 K N 0.279 120.628 120.400 -0.085 0.000 2.103 157 K HA -0.085 4.233 4.320 -0.004 0.000 0.207 157 K C 2.137 178.764 176.600 0.045 0.000 1.048 157 K CA 1.916 58.208 56.287 0.008 0.000 0.930 157 K CB -0.487 32.029 32.500 0.026 0.000 0.716 157 K HN 0.863 nan 8.250 nan 0.000 0.444 158 T N -1.884 112.673 114.554 0.005 0.000 3.169 158 T HA 0.125 4.472 4.350 -0.004 0.000 0.250 158 T C 0.737 175.434 174.700 -0.004 0.000 1.111 158 T CA -0.238 61.866 62.100 0.006 0.000 1.010 158 T CB 0.303 69.166 68.868 -0.008 0.000 0.984 158 T HN 0.104 nan 8.240 nan 0.000 0.537 159 G N 0.096 108.889 108.800 -0.012 0.000 2.462 159 G HA2 0.469 4.427 3.960 -0.004 0.000 0.319 159 G HA3 0.469 4.427 3.960 -0.004 0.000 0.319 159 G C 0.903 175.799 174.900 -0.007 0.000 1.171 159 G CA -0.529 44.553 45.100 -0.030 0.000 0.920 159 G HN 0.033 nan 8.290 nan 0.000 0.499 160 V N 0.703 120.603 119.914 -0.024 0.000 2.370 160 V HA -0.208 3.910 4.120 -0.004 0.000 0.252 160 V C 2.143 178.259 176.094 0.036 0.000 1.068 160 V CA 2.285 64.583 62.300 -0.003 0.000 1.061 160 V CB -0.208 31.599 31.823 -0.026 0.000 0.656 160 V HN 0.655 nan 8.190 nan 0.000 0.455 161 N N -0.573 118.119 118.700 -0.014 0.000 2.299 161 N HA 0.226 4.964 4.740 -0.004 0.000 0.187 161 N C 0.782 176.473 175.510 0.301 0.000 1.099 161 N CA 0.933 54.049 53.050 0.111 0.000 0.867 161 N CB 0.634 38.890 38.487 -0.384 0.000 0.974 161 N HN 0.623 nan 8.380 nan 0.000 0.477 162 G N 1.048 109.972 108.800 0.207 0.000 2.860 162 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.553 162 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.553 162 G C -0.727 174.176 174.900 0.005 0.000 1.439 162 G CA -0.467 44.802 45.100 0.282 0.000 0.879 162 G HN 0.270 nan 8.290 nan 0.000 0.545 163 D N -0.066 119.954 120.400 -0.633 0.000 2.488 163 D HA 0.332 4.969 4.640 -0.004 0.000 0.238 163 D C 2.106 178.151 176.300 -0.425 0.000 1.138 163 D CA 0.859 54.431 54.000 -0.715 0.000 0.873 163 D CB 0.944 41.011 40.800 -1.222 0.000 1.183 163 D HN 0.927 nan 8.370 nan 0.000 0.458 164 S N 4.372 119.950 115.700 -0.202 0.000 2.400 164 S HA -0.225 4.243 4.470 -0.004 0.000 0.232 164 S C 1.742 175.843 174.600 -0.832 0.000 1.025 164 S CA 0.738 58.706 58.200 -0.387 0.000 0.993 164 S CB -0.176 62.908 63.200 -0.194 0.000 0.808 164 S HN 0.573 nan 8.310 nan 0.000 0.478 165 R N -0.067 120.109 120.500 -0.540 0.000 2.139 165 R HA -0.112 4.225 4.340 -0.004 0.000 0.243 165 R C 2.031 178.306 176.300 -0.042 0.000 1.145 165 R CA 1.653 57.526 56.100 -0.377 0.000 0.976 165 R CB -0.701 29.274 30.300 -0.542 0.000 0.866 165 R HN 0.492 nan 8.270 nan 0.000 0.449 166 Y N 0.747 121.036 120.300 -0.020 0.000 2.114 166 Y HA -0.253 4.293 4.550 -0.006 0.000 0.282 166 Y C 2.160 178.279 175.900 0.364 0.000 1.165 166 Y CA 1.017 59.283 58.100 0.276 0.000 1.148 166 Y CB -1.152 37.509 38.460 0.335 0.000 0.972 166 Y HN 0.154 nan 8.280 nan 0.000 0.504 167 F N -1.699 118.538 119.950 0.478 0.000 2.661 167 F HA 0.123 4.646 4.527 -0.005 0.000 0.298 167 F C 1.563 177.594 175.800 0.385 0.000 1.137 167 F CA 0.308 58.561 58.000 0.421 0.000 1.454 167 F CB -1.446 37.706 39.000 0.254 0.000 1.103 167 F HN -0.076 nan 8.300 nan 0.000 0.577 168 L N -0.254 121.080 121.223 0.186 0.000 2.275 168 L HA -0.148 4.190 4.340 -0.004 0.000 0.215 168 L C 2.568 179.700 176.870 0.437 0.000 1.119 168 L CA 0.745 55.792 54.840 0.345 0.000 0.790 168 L CB -0.744 41.476 42.059 0.268 0.000 0.919 168 L HN 0.538 nan 8.230 nan 0.000 0.443 169 W N 2.921 124.357 121.300 0.227 0.000 2.335 169 W HA -0.159 4.500 4.660 -0.002 0.000 0.311 169 W C -0.850 175.726 176.519 0.095 0.000 1.213 169 W CA 1.570 58.874 57.345 -0.068 0.000 1.274 169 W CB -1.333 28.144 29.460 0.029 0.000 1.148 169 W HN 0.120 nan 8.180 nan 0.000 0.498 170 P HA -0.145 nan 4.420 nan 0.000 0.220 170 P C 1.829 179.112 177.300 -0.027 0.000 1.148 170 P CA 1.798 64.931 63.100 0.055 0.000 0.803 170 P CB -0.327 31.480 31.700 0.178 0.000 0.782 171 L N -1.249 119.996 121.223 0.037 0.000 2.121 171 L HA -0.041 4.297 4.340 -0.004 0.000 0.200 171 L C 2.704 179.550 176.870 -0.041 0.000 1.077 171 L CA 1.218 56.043 54.840 -0.026 0.000 0.766 171 L CB -1.036 41.035 42.059 0.019 0.000 0.931 171 L HN -0.115 nan 8.230 nan 0.000 0.452 172 Q N -0.934 118.887 119.800 0.036 0.000 2.046 172 Q HA -0.226 4.111 4.340 -0.004 0.000 0.200 172 Q C 2.076 178.093 176.000 0.028 0.000 0.975 172 Q CA 1.903 57.742 55.803 0.060 0.000 0.836 172 Q CB -0.050 28.811 28.738 0.206 0.000 0.896 172 Q HN 0.483 nan 8.270 nan 0.000 0.428 173 H N -0.842 118.051 119.070 -0.295 0.000 2.361 173 H HA 0.097 4.650 4.556 -0.004 0.000 0.308 173 H C 1.983 177.168 175.328 -0.238 0.000 1.053 173 H CA 1.322 57.117 56.048 -0.421 0.000 1.377 173 H CB -0.225 28.704 29.762 -1.388 0.000 1.434 173 H HN 0.238 nan 8.280 nan 0.000 0.548 174 G N -1.299 107.315 108.800 -0.309 0.000 2.448 174 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.219 174 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.219 174 G C 1.246 176.011 174.900 -0.226 0.000 1.127 174 G CA 1.510 46.477 45.100 -0.222 0.000 0.766 174 G HN 0.475 nan 8.290 nan 0.000 0.552 175 T N -0.135 114.345 114.554 -0.123 0.000 3.151 175 T HA 0.224 4.571 4.350 -0.004 0.000 0.239 175 T C 2.348 177.110 174.700 0.102 0.000 0.979 175 T CA -0.051 62.011 62.100 -0.064 0.000 1.194 175 T CB -0.126 68.692 68.868 -0.083 0.000 0.982 175 T HN 0.050 nan 8.240 nan 0.000 0.428 176 L N 0.538 121.818 121.223 0.095 0.000 2.007 176 L HA -0.021 4.317 4.340 -0.004 0.000 0.205 176 L C 2.602 179.703 176.870 0.385 0.000 1.073 176 L CA 1.754 56.733 54.840 0.230 0.000 0.744 176 L CB -0.689 41.375 42.059 0.010 0.000 0.898 176 L HN 0.438 nan 8.230 nan 0.000 0.435 177 H N -0.743 118.403 119.070 0.126 0.000 2.387 177 H HA -0.284 4.270 4.556 -0.004 0.000 0.299 177 H C 2.204 177.586 175.328 0.090 0.000 1.099 177 H CA 1.753 57.866 56.048 0.108 0.000 1.315 177 H CB 0.060 29.821 29.762 -0.002 0.000 1.380 177 H HN 0.228 nan 8.280 nan 0.000 0.513 178 F N 0.595 120.510 119.950 -0.058 0.000 2.126 178 F HA -0.242 4.283 4.527 -0.004 0.000 0.299 178 F C 2.153 177.841 175.800 -0.186 0.000 1.096 178 F CA 1.487 59.185 58.000 -0.503 0.000 1.255 178 F CB -0.479 38.115 39.000 -0.677 0.000 0.997 178 F HN 0.248 nan 8.300 nan 0.000 0.479 179 C N 0.534 119.922 119.300 0.147 0.000 2.539 179 C HA 0.366 4.824 4.460 -0.004 0.000 0.271 179 C C 1.963 176.907 174.990 -0.077 0.000 1.412 179 C CA 0.776 59.850 59.018 0.093 0.000 1.729 179 C CB -1.182 26.707 27.740 0.249 0.000 1.739 179 C HN 0.893 nan 8.230 nan 0.000 0.570 180 G N -0.445 108.356 108.800 0.003 0.000 2.179 180 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.220 180 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.220 180 G C -0.003 174.853 174.900 -0.074 0.000 0.990 180 G CA -0.538 44.525 45.100 -0.061 0.000 0.646 180 G HN 0.381 nan 8.290 nan 0.000 0.517 181 F N 2.369 122.333 119.950 0.022 0.000 2.563 181 F HA 0.359 4.884 4.527 -0.004 0.000 0.363 181 F C 1.425 177.188 175.800 -0.062 0.000 1.123 181 F CA 0.307 58.315 58.000 0.014 0.000 1.307 181 F CB 0.637 39.677 39.000 0.067 0.000 1.115 181 F HN -0.091 nan 8.300 nan 0.000 0.592 182 K N 2.685 123.177 120.400 0.154 0.000 2.205 182 K HA 0.456 4.773 4.320 -0.004 0.000 0.279 182 K C -0.918 175.711 176.600 0.047 0.000 1.027 182 K CA -0.607 55.699 56.287 0.032 0.000 0.932 182 K CB 1.628 34.135 32.500 0.011 0.000 1.032 182 K HN 0.278 nan 8.250 nan 0.000 0.466 183 V N 4.984 124.872 119.914 -0.044 0.000 2.370 183 V HA 0.253 4.371 4.120 -0.004 0.000 0.283 183 V C 0.299 176.323 176.094 -0.116 0.000 1.023 183 V CA -0.841 61.416 62.300 -0.072 0.000 0.857 183 V CB 0.981 32.740 31.823 -0.107 0.000 0.985 183 V HN 0.594 nan 8.190 nan 0.000 0.443 184 L N 3.580 124.755 121.223 -0.080 0.000 2.453 184 L HA 0.566 4.904 4.340 -0.004 0.000 0.261 184 L C 1.035 177.846 176.870 -0.099 0.000 1.179 184 L CA -0.287 54.505 54.840 -0.080 0.000 0.813 184 L CB 0.753 42.780 42.059 -0.055 0.000 1.110 184 L HN 0.752 nan 8.230 nan 0.000 0.466 185 A N 3.492 126.270 122.820 -0.070 0.000 2.498 185 A HA 0.341 4.658 4.320 -0.004 0.000 0.239 185 A C -2.147 175.441 177.584 0.006 0.000 1.068 185 A CA -0.935 51.085 52.037 -0.028 0.000 0.766 185 A CB -0.635 18.411 19.000 0.076 0.000 1.003 185 A HN 0.443 nan 8.150 nan 0.000 0.497 186 P HA 0.157 nan 4.420 nan 0.000 0.271 186 P C -0.783 176.481 177.300 -0.061 0.000 1.218 186 P CA -0.157 62.932 63.100 -0.018 0.000 0.780 186 P CB 0.592 32.291 31.700 -0.001 0.000 0.901 187 Q N 2.225 121.929 119.800 -0.160 0.000 2.349 187 Q HA 0.398 4.736 4.340 -0.004 0.000 0.254 187 Q C -0.885 174.891 176.000 -0.374 0.000 0.980 187 Q CA 0.030 55.679 55.803 -0.256 0.000 0.924 187 Q CB -0.294 28.147 28.738 -0.495 0.000 1.209 187 Q HN 0.347 nan 8.270 nan 0.000 0.445 188 I N 2.856 123.199 120.570 -0.378 0.000 2.382 188 I HA 0.325 4.493 4.170 -0.004 0.000 0.286 188 I C -0.488 175.241 176.117 -0.647 0.000 1.002 188 I CA -0.735 60.197 61.300 -0.614 0.000 1.135 188 I CB 1.901 39.376 38.000 -0.875 0.000 1.288 188 I HN 0.457 nan 8.210 nan 0.000 0.448 189 S N 6.389 121.785 115.700 -0.507 0.000 2.423 189 S HA 0.473 4.941 4.470 -0.004 0.000 0.317 189 S C -0.394 174.020 174.600 -0.310 0.000 1.065 189 S CA -0.482 57.553 58.200 -0.276 0.000 1.111 189 S CB 0.004 63.197 63.200 -0.013 0.000 0.968 189 S HN 0.241 nan 8.310 nan 0.000 0.474 190 F N 2.037 121.930 119.950 -0.096 0.000 2.427 190 F HA 0.443 4.968 4.527 -0.002 0.000 0.352 190 F C 1.175 176.904 175.800 -0.117 0.000 1.100 190 F CA -0.489 57.458 58.000 -0.087 0.000 1.191 190 F CB 0.431 39.408 39.000 -0.037 0.000 1.128 190 F HN 0.781 nan 8.300 nan 0.000 0.533 191 A N 3.900 126.774 122.820 0.091 0.000 2.610 191 A HA -0.190 4.128 4.320 -0.004 0.000 0.299 191 A C -1.616 175.886 177.584 -0.136 0.000 1.487 191 A CA 0.411 52.450 52.037 0.003 0.000 0.743 191 A CB -1.774 17.258 19.000 0.053 0.000 1.070 191 A HN 0.571 nan 8.150 nan 0.000 0.439 192 P HA -0.139 nan 4.420 nan 0.000 0.218 192 P C 1.119 178.228 177.300 -0.318 0.000 1.149 192 P CA 1.471 64.237 63.100 -0.557 0.000 0.817 192 P CB 0.050 31.021 31.700 -1.215 0.000 0.785 193 E N -0.953 119.132 120.200 -0.192 0.000 2.268 193 E HA -0.105 4.243 4.350 -0.004 0.000 0.195 193 E C 1.571 178.128 176.600 -0.072 0.000 0.995 193 E CA 0.559 56.899 56.400 -0.100 0.000 0.836 193 E CB -0.287 29.381 29.700 -0.054 0.000 0.763 193 E HN 0.174 nan 8.360 nan 0.000 0.491 194 I N 0.365 120.891 120.570 -0.073 0.000 3.228 194 I HA 0.059 4.227 4.170 -0.004 0.000 0.279 194 I C 0.937 177.026 176.117 -0.048 0.000 1.221 194 I CA -0.088 61.184 61.300 -0.047 0.000 1.458 194 I CB -0.554 37.427 38.000 -0.032 0.000 1.105 194 I HN -0.136 nan 8.210 nan 0.000 0.445 195 A N 0.424 123.200 122.820 -0.073 0.000 2.332 195 A HA 0.490 4.808 4.320 -0.004 0.000 0.258 195 A C 0.844 178.405 177.584 -0.037 0.000 1.087 195 A CA -0.103 51.900 52.037 -0.057 0.000 0.802 195 A CB 0.015 18.964 19.000 -0.085 0.000 1.042 195 A HN 0.367 nan 8.150 nan 0.000 0.489 196 S N 0.404 116.094 115.700 -0.016 0.000 2.589 196 S HA 0.126 4.594 4.470 -0.004 0.000 0.265 196 S C 0.762 175.369 174.600 0.010 0.000 1.342 196 S CA -0.131 58.068 58.200 -0.002 0.000 1.005 196 S CB 0.485 63.688 63.200 0.004 0.000 0.909 196 S HN 0.673 nan 8.310 nan 0.000 0.555 197 E N 1.045 121.257 120.200 0.020 0.000 2.114 197 E HA -0.262 4.086 4.350 -0.004 0.000 0.199 197 E C 1.899 178.529 176.600 0.049 0.000 1.008 197 E CA 1.976 58.399 56.400 0.038 0.000 0.810 197 E CB -0.362 29.357 29.700 0.032 0.000 0.739 197 E HN 0.951 nan 8.360 nan 0.000 0.456 198 E N 0.866 121.089 120.200 0.037 0.000 2.072 198 E HA -0.163 4.185 4.350 -0.004 0.000 0.190 198 E C 1.843 178.473 176.600 0.050 0.000 0.982 198 E CA 0.992 57.416 56.400 0.040 0.000 0.803 198 E CB 0.074 29.791 29.700 0.028 0.000 0.755 198 E HN 0.260 nan 8.360 nan 0.000 0.453 199 E N 0.239 120.464 120.200 0.041 0.000 2.077 199 E HA -0.178 4.169 4.350 -0.004 0.000 0.193 199 E C 2.300 178.948 176.600 0.080 0.000 0.989 199 E CA 0.925 57.352 56.400 0.044 0.000 0.800 199 E CB -0.022 29.688 29.700 0.017 0.000 0.746 199 E HN 0.228 nan 8.360 nan 0.000 0.452 200 R N 0.966 121.522 120.500 0.093 0.000 2.073 200 R HA -0.109 4.228 4.340 -0.004 0.000 0.234 200 R C 2.301 178.785 176.300 0.306 0.000 1.134 200 R CA 1.229 57.471 56.100 0.236 0.000 0.952 200 R CB -0.157 30.282 30.300 0.233 0.000 0.850 200 R HN 0.050 nan 8.270 nan 0.000 0.433 201 K N -0.169 120.332 120.400 0.167 0.000 2.032 201 K HA -0.127 4.191 4.320 -0.004 0.000 0.209 201 K C 2.215 178.874 176.600 0.099 0.000 1.048 201 K CA 1.510 57.861 56.287 0.108 0.000 0.927 201 K CB -0.409 32.130 32.500 0.066 0.000 0.712 201 K HN 0.305 nan 8.250 nan 0.000 0.441 202 G N 1.103 109.960 108.800 0.096 0.000 2.440 202 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.218 202 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.218 202 G C 1.478 176.446 174.900 0.113 0.000 1.154 202 G CA 0.900 46.051 45.100 0.086 0.000 0.767 202 G HN 0.153 nan 8.290 nan 0.000 0.552 203 M N -0.118 119.584 119.600 0.169 0.000 2.117 203 M HA -0.048 4.430 4.480 -0.004 0.000 0.262 203 M C 2.671 179.077 176.300 0.178 0.000 1.065 203 M CA 0.890 56.317 55.300 0.211 0.000 1.114 203 M CB -0.169 32.638 32.600 0.346 0.000 1.361 203 M HN 0.124 nan 8.290 nan 0.000 0.408 204 V N 0.094 120.080 119.914 0.121 0.000 2.427 204 V HA -0.216 3.902 4.120 -0.004 0.000 0.248 204 V C 2.532 178.672 176.094 0.077 0.000 1.051 204 V CA 1.890 64.196 62.300 0.010 0.000 1.048 204 V CB -1.102 30.655 31.823 -0.110 0.000 0.666 204 V HN 0.503 nan 8.190 nan 0.000 0.456 205 A N -0.001 122.858 122.820 0.065 0.000 1.929 205 A HA -0.011 4.307 4.320 -0.004 0.000 0.216 205 A C 2.408 180.027 177.584 0.059 0.000 1.176 205 A CA 1.705 53.768 52.037 0.043 0.000 0.628 205 A CB -0.669 18.352 19.000 0.034 0.000 0.816 205 A HN 0.539 nan 8.150 nan 0.000 0.444 206 A N -1.304 121.573 122.820 0.095 0.000 1.972 206 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 206 A C 2.081 179.763 177.584 0.164 0.000 1.169 206 A CA 1.270 53.371 52.037 0.106 0.000 0.635 206 A CB -0.802 18.264 19.000 0.110 0.000 0.810 206 A HN 0.881 nan 8.150 nan 0.000 0.446 207 W N 1.544 122.816 121.300 -0.048 0.000 2.441 207 W HA -0.194 4.464 4.660 -0.003 0.000 0.302 207 W C 2.347 178.820 176.519 -0.078 0.000 1.191 207 W CA 1.689 58.991 57.345 -0.072 0.000 1.327 207 W CB -0.173 29.230 29.460 -0.095 0.000 1.128 207 W HN 0.501 nan 8.180 nan 0.000 0.522 208 S N 1.039 116.646 115.700 -0.156 0.000 2.359 208 S HA -0.315 4.152 4.470 -0.004 0.000 0.224 208 S C 1.614 176.078 174.600 -0.227 0.000 1.035 208 S CA 1.670 59.696 58.200 -0.290 0.000 1.018 208 S CB -1.076 62.026 63.200 -0.164 0.000 0.876 208 S HN 0.470 nan 8.310 nan 0.000 0.448 209 Q N 0.923 120.655 119.800 -0.113 0.000 2.112 209 Q HA -0.128 4.210 4.340 -0.004 0.000 0.206 209 Q C 2.499 178.436 176.000 -0.105 0.000 0.987 209 Q CA 1.571 57.324 55.803 -0.082 0.000 0.858 209 Q CB -0.272 28.449 28.738 -0.029 0.000 0.905 209 Q HN 0.611 nan 8.270 nan 0.000 0.420 210 R N 0.720 121.155 120.500 -0.109 0.000 2.092 210 R HA -0.099 4.239 4.340 -0.004 0.000 0.231 210 R C 2.135 178.286 176.300 -0.248 0.000 1.119 210 R CA 0.844 56.875 56.100 -0.114 0.000 0.970 210 R CB -0.101 30.196 30.300 -0.004 0.000 0.864 210 R HN 0.252 nan 8.270 nan 0.000 0.440 211 L N 0.668 121.631 121.223 -0.432 0.000 2.141 211 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 211 L C 2.485 179.176 176.870 -0.298 0.000 1.094 211 L CA 1.262 55.799 54.840 -0.506 0.000 0.763 211 L CB -0.353 41.276 42.059 -0.717 0.000 0.908 211 L HN 0.322 nan 8.230 nan 0.000 0.437 212 Q N -0.479 119.200 119.800 -0.203 0.000 2.096 212 Q HA -0.229 4.109 4.340 -0.004 0.000 0.208 212 Q C 1.536 177.502 176.000 -0.057 0.000 0.993 212 Q CA 2.160 57.902 55.803 -0.101 0.000 0.862 212 Q CB -0.345 28.348 28.738 -0.074 0.000 0.915 212 Q HN 0.567 nan 8.270 nan 0.000 0.416 213 T N -2.270 112.236 114.554 -0.079 0.000 3.243 213 T HA 0.204 4.552 4.350 -0.004 0.000 0.264 213 T C 1.109 175.754 174.700 -0.092 0.000 1.000 213 T CA -0.338 61.739 62.100 -0.040 0.000 0.901 213 T CB 0.052 68.907 68.868 -0.021 0.000 1.083 213 T HN 0.090 nan 8.240 nan 0.000 0.559 214 I N 0.201 120.630 120.570 -0.235 0.000 2.454 214 I HA 0.122 4.290 4.170 -0.004 0.000 0.254 214 I C 1.300 177.175 176.117 -0.403 0.000 1.156 214 I CA 0.787 61.843 61.300 -0.407 0.000 1.433 214 I CB -0.250 37.355 38.000 -0.658 0.000 1.082 214 I HN 0.452 nan 8.210 nan 0.000 0.432 215 W N 0.378 121.656 121.300 -0.036 0.000 2.800 215 W HA 0.042 4.700 4.660 -0.003 0.000 0.249 215 W C 2.151 178.661 176.519 -0.014 0.000 1.294 215 W CA 0.105 57.437 57.345 -0.023 0.000 1.402 215 W CB -0.136 29.309 29.460 -0.026 0.000 1.126 215 W HN -0.068 nan 8.180 nan 0.000 0.652 216 K N 0.310 120.787 120.400 0.128 0.000 2.361 216 K HA 0.048 4.366 4.320 -0.004 0.000 0.194 216 K C 0.260 176.884 176.600 0.040 0.000 1.032 216 K CA 0.240 56.577 56.287 0.082 0.000 1.048 216 K CB 0.201 32.736 32.500 0.059 0.000 0.842 216 K HN 0.147 nan 8.250 nan 0.000 0.526 217 E N 1.687 121.891 120.200 0.006 0.000 2.383 217 E HA 0.018 4.366 4.350 -0.004 0.000 0.264 217 E C -0.298 176.306 176.600 0.007 0.000 1.050 217 E CA 0.037 56.433 56.400 -0.005 0.000 0.896 217 E CB 0.735 30.412 29.700 -0.038 0.000 0.982 217 E HN -0.017 nan 8.360 nan 0.000 0.424 218 E N 3.060 123.266 120.200 0.010 0.000 2.301 218 E HA 0.221 4.569 4.350 -0.004 0.000 0.275 218 E C -2.090 174.503 176.600 -0.011 0.000 1.030 218 E CA -2.363 54.042 56.400 0.009 0.000 0.852 218 E CB 0.402 30.112 29.700 0.017 0.000 1.060 218 E HN 0.290 nan 8.360 nan 0.000 0.401 219 P HA 0.039 nan 4.420 nan 0.000 0.268 219 P C 0.349 177.596 177.300 -0.088 0.000 1.208 219 P CA -0.007 63.057 63.100 -0.061 0.000 0.777 219 P CB 0.296 31.963 31.700 -0.055 0.000 0.875 220 I N -0.205 120.254 120.570 -0.186 0.000 2.882 220 I HA 0.296 4.463 4.170 -0.004 0.000 0.286 220 I C -2.086 173.892 176.117 -0.231 0.000 1.139 220 I CA -2.452 58.674 61.300 -0.291 0.000 1.379 220 I CB -0.384 37.141 38.000 -0.791 0.000 1.410 220 I HN 0.123 nan 8.210 nan 0.000 0.594 221 P HA 0.095 nan 4.420 nan 0.000 0.279 221 P C -0.405 176.888 177.300 -0.012 0.000 1.318 221 P CA -0.354 62.745 63.100 -0.001 0.000 0.819 221 P CB 0.552 32.330 31.700 0.131 0.000 0.927 222 C N 5.248 124.563 119.300 0.025 0.000 3.183 222 C HA 0.270 4.728 4.460 -0.004 0.000 0.545 222 C C 0.868 176.151 174.990 0.488 0.000 1.044 222 C CA 0.167 59.297 59.018 0.187 0.000 1.117 222 C CB -2.427 25.416 27.740 0.172 0.000 1.393 222 C HN 0.688 nan 8.230 nan 0.000 0.611 223 T N -0.396 114.450 114.554 0.487 0.000 2.942 223 T HA 0.612 4.959 4.350 -0.004 0.000 0.289 223 T C 1.218 176.292 174.700 0.623 0.000 1.044 223 T CA -0.010 62.384 62.100 0.489 0.000 1.023 223 T CB 1.603 70.695 68.868 0.374 0.000 1.123 223 T HN 0.488 nan 8.240 nan 0.000 0.512 224 A N 0.327 123.412 122.820 0.442 0.000 1.958 224 A HA -0.224 4.093 4.320 -0.004 0.000 0.221 224 A C 2.215 179.937 177.584 0.229 0.000 1.178 224 A CA 2.213 54.345 52.037 0.157 0.000 0.642 224 A CB -1.570 17.496 19.000 0.110 0.000 0.816 224 A HN 1.069 nan 8.150 nan 0.000 0.453 225 H N -2.900 116.298 119.070 0.214 0.000 2.363 225 H HA -0.183 4.371 4.556 -0.004 0.000 0.301 225 H C 2.042 177.469 175.328 0.165 0.000 1.074 225 H CA 1.840 57.993 56.048 0.174 0.000 1.354 225 H CB -0.302 29.551 29.762 0.152 0.000 1.397 225 H HN 0.723 nan 8.280 nan 0.000 0.516 226 W N 1.591 122.905 121.300 0.024 0.000 2.355 226 W HA -0.213 4.445 4.660 -0.002 0.000 0.309 226 W C 2.308 178.671 176.519 -0.261 0.000 1.206 226 W CA 2.307 59.579 57.345 -0.121 0.000 1.284 226 W CB -0.421 29.007 29.460 -0.053 0.000 1.145 226 W HN 0.333 nan 8.180 nan 0.000 0.502 227 H N -1.965 117.137 119.070 0.053 0.000 2.363 227 H HA -0.047 4.506 4.556 -0.005 0.000 0.301 227 H C 1.432 176.480 175.328 -0.466 0.000 1.074 227 H CA 2.363 58.212 56.048 -0.332 0.000 1.354 227 H CB -0.589 28.788 29.762 -0.642 0.000 1.397 227 H HN 0.127 nan 8.280 nan 0.000 0.516 228 F N -1.311 118.715 119.950 0.128 0.000 2.724 228 F HA 0.364 4.889 4.527 -0.004 0.000 0.306 228 F C 1.736 177.544 175.800 0.013 0.000 1.100 228 F CA 0.490 58.540 58.000 0.084 0.000 1.255 228 F CB 0.320 39.271 39.000 -0.081 0.000 1.072 228 F HN 0.334 nan 8.300 nan 0.000 0.589 229 G N 0.290 109.070 108.800 -0.032 0.000 2.596 229 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.258 229 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.258 229 G C -0.248 174.685 174.900 0.056 0.000 1.207 229 G CA -0.139 44.890 45.100 -0.119 0.000 0.954 229 G HN 0.348 nan 8.290 nan 0.000 0.551 230 Q N 0.000 119.870 119.800 0.117 0.000 2.315 230 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 230 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 230 Q CB 0.000 28.828 28.738 0.150 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481