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 2qx8_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 0.000 177.415 177.584 -0.282 0.000 1.274 1 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 1 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 2 G N 0.079 108.756 108.800 -0.206 0.000 2.160 2 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.251 2 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.251 2 G C -0.078 174.658 174.900 -0.274 0.000 1.008 2 G CA 0.967 45.947 45.100 -0.200 0.000 0.724 2 G HN 0.846 nan 8.290 nan 0.000 0.514 3 K N -0.335 119.876 120.400 -0.315 0.000 2.502 3 K HA 0.493 4.812 4.320 -0.001 0.000 0.257 3 K C -0.317 176.210 176.600 -0.122 0.000 0.938 3 K CA -0.727 55.348 56.287 -0.353 0.000 0.819 3 K CB 1.992 33.930 32.500 -0.938 0.000 1.333 3 K HN 0.213 nan 8.250 nan 0.000 0.434 4 K N 1.285 121.679 120.400 -0.011 0.000 2.221 4 K HA 0.567 4.886 4.320 -0.001 0.000 0.258 4 K C -0.668 176.027 176.600 0.158 0.000 0.944 4 K CA -0.867 55.460 56.287 0.066 0.000 0.823 4 K CB 1.959 34.494 32.500 0.059 0.000 1.113 4 K HN 0.188 nan 8.250 nan 0.000 0.431 5 V N 3.841 123.843 119.914 0.146 0.000 2.540 5 V HA 0.360 4.479 4.120 -0.001 0.000 0.302 5 V C -1.013 175.121 176.094 0.066 0.000 1.035 5 V CA -1.038 61.346 62.300 0.140 0.000 0.873 5 V CB 1.673 33.581 31.823 0.142 0.000 0.992 5 V HN 0.557 nan 8.190 nan 0.000 0.428 6 L N 6.309 127.552 121.223 0.034 0.000 2.313 6 L HA 0.684 5.023 4.340 -0.001 0.000 0.283 6 L C -0.708 176.089 176.870 -0.122 0.000 1.013 6 L CA 0.120 54.949 54.840 -0.018 0.000 0.816 6 L CB 1.243 43.311 42.059 0.016 0.000 1.236 6 L HN 0.565 nan 8.230 nan 0.000 0.419 7 I N 5.968 126.466 120.570 -0.121 0.000 2.330 7 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 7 I C -0.690 175.297 176.117 -0.216 0.000 1.001 7 I CA -0.843 60.360 61.300 -0.162 0.000 1.193 7 I CB 1.729 39.687 38.000 -0.070 0.000 1.345 7 I HN 0.279 nan 8.210 nan 0.000 0.461 8 V N 7.340 127.007 119.914 -0.412 0.000 2.348 8 V HA 0.192 4.311 4.120 -0.001 0.000 0.270 8 V C -0.678 175.318 176.094 -0.163 0.000 1.037 8 V CA -0.568 61.446 62.300 -0.476 0.000 0.872 8 V CB 0.764 31.982 31.823 -1.009 0.000 1.002 8 V HN 0.475 nan 8.190 nan 0.000 0.464 9 Y N 4.503 124.689 120.300 -0.190 0.000 2.352 9 Y HA 0.718 5.268 4.550 -0.001 0.000 0.339 9 Y C 0.050 175.946 175.900 -0.007 0.000 0.992 9 Y CA -1.142 56.929 58.100 -0.047 0.000 1.100 9 Y CB 1.782 40.234 38.460 -0.014 0.000 1.192 9 Y HN 0.587 nan 8.280 nan 0.000 0.458 10 A N 6.606 129.188 122.820 -0.396 0.000 2.978 10 A HA 0.419 4.738 4.320 -0.001 0.000 0.341 10 A C -1.551 175.941 177.584 -0.154 0.000 1.105 10 A CA -0.319 51.539 52.037 -0.299 0.000 0.819 10 A CB -0.232 18.635 19.000 -0.222 0.000 1.080 10 A HN 0.837 nan 8.150 nan 0.000 0.476 11 H N 0.465 119.266 119.070 -0.448 0.000 2.974 11 H HA 0.290 4.845 4.556 -0.001 0.000 0.366 11 H C -0.112 175.069 175.328 -0.245 0.000 1.155 11 H CA -0.253 55.630 56.048 -0.274 0.000 1.186 11 H CB 1.983 31.590 29.762 -0.258 0.000 1.799 11 H HN 0.456 nan 8.280 nan 0.000 0.541 12 Q N 1.241 120.748 119.800 -0.488 0.000 2.389 12 Q HA 0.014 4.354 4.340 -0.001 0.000 0.204 12 Q C -0.140 175.889 176.000 0.049 0.000 0.944 12 Q CA 0.630 56.201 55.803 -0.388 0.000 0.908 12 Q CB 0.552 28.939 28.738 -0.584 0.000 1.002 12 Q HN 0.332 nan 8.270 nan 0.000 0.493 13 E N -0.016 120.400 120.200 0.359 0.000 2.182 13 E HA 0.222 4.571 4.350 -0.001 0.000 0.258 13 E C -2.240 174.476 176.600 0.194 0.000 0.879 13 E CA -2.652 53.891 56.400 0.239 0.000 0.754 13 E CB 1.272 31.109 29.700 0.227 0.000 1.162 13 E HN -0.208 nan 8.360 nan 0.000 0.419 14 P HA -0.142 nan 4.420 nan 0.000 0.218 14 P C 0.117 177.447 177.300 0.050 0.000 1.148 14 P CA 1.314 64.483 63.100 0.116 0.000 0.822 14 P CB 0.266 32.017 31.700 0.084 0.000 0.784 15 K N -0.327 120.098 120.400 0.043 0.000 2.487 15 K HA 0.077 4.396 4.320 -0.001 0.000 0.192 15 K C 1.036 177.638 176.600 0.004 0.000 1.027 15 K CA 0.051 56.350 56.287 0.021 0.000 1.054 15 K CB -0.147 32.372 32.500 0.031 0.000 0.824 15 K HN 0.258 nan 8.250 nan 0.000 0.510 16 S N -0.260 115.413 115.700 -0.045 0.000 2.617 16 S HA 0.033 4.502 4.470 -0.001 0.000 0.259 16 S C 0.939 175.509 174.600 -0.051 0.000 1.301 16 S CA -0.713 57.418 58.200 -0.115 0.000 0.984 16 S CB 0.385 63.259 63.200 -0.543 0.000 0.954 16 S HN 0.206 nan 8.310 nan 0.000 0.572 17 F N 1.577 121.434 119.950 -0.155 0.000 2.134 17 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 17 F C 2.239 177.973 175.800 -0.109 0.000 1.097 17 F CA 1.863 59.803 58.000 -0.100 0.000 1.264 17 F CB -0.655 38.299 39.000 -0.076 0.000 1.001 17 F HN 0.633 nan 8.300 nan 0.000 0.479 18 N N 0.412 119.047 118.700 -0.108 0.000 2.120 18 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 18 N C 2.106 177.618 175.510 0.005 0.000 1.024 18 N CA 1.374 54.373 53.050 -0.085 0.000 0.852 18 N CB -0.812 37.686 38.487 0.018 0.000 1.003 18 N HN 0.473 nan 8.380 nan 0.000 0.424 19 G N 0.346 109.136 108.800 -0.015 0.000 2.440 19 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 19 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 19 G C 1.757 176.576 174.900 -0.134 0.000 1.154 19 G CA 0.827 45.914 45.100 -0.020 0.000 0.767 19 G HN 0.251 nan 8.290 nan 0.000 0.552 20 S N 0.410 116.015 115.700 -0.158 0.000 2.383 20 S HA 0.016 4.485 4.470 -0.001 0.000 0.227 20 S C 2.290 176.779 174.600 -0.186 0.000 1.026 20 S CA 0.729 58.826 58.200 -0.171 0.000 0.981 20 S CB -0.206 62.882 63.200 -0.186 0.000 0.818 20 S HN 0.317 nan 8.310 nan 0.000 0.472 21 L N 1.401 122.457 121.223 -0.278 0.000 2.093 21 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 21 L C 2.701 179.611 176.870 0.067 0.000 1.085 21 L CA 1.067 55.826 54.840 -0.136 0.000 0.755 21 L CB -0.461 41.353 42.059 -0.407 0.000 0.904 21 L HN 0.220 nan 8.230 nan 0.000 0.435 22 K N 0.562 120.925 120.400 -0.062 0.000 2.057 22 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 22 K C 1.732 178.258 176.600 -0.124 0.000 1.050 22 K CA 1.447 57.664 56.287 -0.116 0.000 0.935 22 K CB -0.114 32.097 32.500 -0.481 0.000 0.715 22 K HN 0.319 nan 8.250 nan 0.000 0.439 23 N N 0.920 119.533 118.700 -0.145 0.000 2.188 23 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 23 N C 1.799 177.259 175.510 -0.083 0.000 1.018 23 N CA 0.715 53.695 53.050 -0.118 0.000 0.858 23 N CB -0.362 38.060 38.487 -0.108 0.000 0.989 23 N HN -0.005 nan 8.380 nan 0.000 0.426 24 V N 1.307 121.186 119.914 -0.058 0.000 2.515 24 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 24 V C 2.150 178.160 176.094 -0.140 0.000 1.058 24 V CA 1.634 63.890 62.300 -0.073 0.000 1.064 24 V CB -0.571 31.232 31.823 -0.033 0.000 0.675 24 V HN 0.275 nan 8.190 nan 0.000 0.461 25 A N -0.747 122.006 122.820 -0.110 0.000 1.898 25 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 25 A C 2.321 179.823 177.584 -0.137 0.000 1.181 25 A CA 1.927 53.846 52.037 -0.197 0.000 0.620 25 A CB -0.620 18.360 19.000 -0.034 0.000 0.819 25 A HN 0.359 nan 8.150 nan 0.000 0.442 26 V N 0.794 120.653 119.914 -0.093 0.000 2.295 26 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 26 V C 2.203 178.254 176.094 -0.071 0.000 1.049 26 V CA 2.352 64.607 62.300 -0.075 0.000 1.024 26 V CB -0.831 30.946 31.823 -0.076 0.000 0.648 26 V HN 0.504 nan 8.190 nan 0.000 0.447 27 D N -0.325 120.028 120.400 -0.079 0.000 2.097 27 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 27 D C 2.196 178.452 176.300 -0.073 0.000 0.989 27 D CA 1.653 55.612 54.000 -0.068 0.000 0.827 27 D CB -0.177 40.583 40.800 -0.066 0.000 0.966 27 D HN 0.510 nan 8.370 nan 0.000 0.456 28 E N 0.655 120.791 120.200 -0.108 0.000 2.046 28 E HA -0.061 4.288 4.350 -0.001 0.000 0.190 28 E C 2.215 178.768 176.600 -0.077 0.000 0.982 28 E CA 0.687 57.019 56.400 -0.113 0.000 0.800 28 E CB -0.428 29.157 29.700 -0.191 0.000 0.756 28 E HN 0.226 nan 8.360 nan 0.000 0.449 29 L N 0.134 121.310 121.223 -0.079 0.000 2.141 29 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 29 L C 2.645 179.523 176.870 0.013 0.000 1.094 29 L CA 1.260 56.098 54.840 -0.003 0.000 0.763 29 L CB -0.555 41.509 42.059 0.008 0.000 0.908 29 L HN 0.162 nan 8.230 nan 0.000 0.437 30 S N -0.024 115.667 115.700 -0.015 0.000 2.368 30 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 30 S C 2.222 176.815 174.600 -0.013 0.000 1.030 30 S CA 1.260 59.453 58.200 -0.013 0.000 0.999 30 S CB -0.165 63.022 63.200 -0.022 0.000 0.844 30 S HN 0.332 nan 8.310 nan 0.000 0.459 31 R N 0.429 120.917 120.500 -0.020 0.000 2.105 31 R HA -0.067 4.272 4.340 -0.001 0.000 0.239 31 R C 2.242 178.536 176.300 -0.010 0.000 1.135 31 R CA 1.740 57.829 56.100 -0.019 0.000 0.967 31 R CB -0.291 29.992 30.300 -0.027 0.000 0.861 31 R HN 0.539 nan 8.270 nan 0.000 0.442 32 Q N -1.183 118.618 119.800 0.002 0.000 2.436 32 Q HA 0.015 4.355 4.340 -0.001 0.000 0.209 32 Q C 0.836 176.834 176.000 -0.004 0.000 0.965 32 Q CA 0.757 56.570 55.803 0.016 0.000 0.910 32 Q CB 0.476 29.257 28.738 0.072 0.000 0.980 32 Q HN 0.709 nan 8.270 nan 0.000 0.491 33 G N -0.102 108.693 108.800 -0.009 0.000 2.157 33 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.239 33 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.239 33 G C 0.199 175.080 174.900 -0.032 0.000 0.982 33 G CA -0.152 44.933 45.100 -0.025 0.000 0.650 33 G HN 0.358 nan 8.290 nan 0.000 0.527 34 C N 1.010 120.306 119.300 -0.007 0.000 2.656 34 C HA 0.623 5.083 4.460 -0.001 0.000 0.391 34 C C 1.240 176.234 174.990 0.007 0.000 1.300 34 C CA 0.206 59.224 59.018 -0.000 0.000 2.302 34 C CB 0.758 28.559 27.740 0.102 0.000 2.655 34 C HN 0.508 nan 8.230 nan 0.000 0.656 35 T N 1.979 116.538 114.554 0.007 0.000 2.771 35 T HA 0.502 4.851 4.350 -0.001 0.000 0.291 35 T C -0.327 174.393 174.700 0.034 0.000 0.954 35 T CA -0.136 61.971 62.100 0.013 0.000 1.045 35 T CB 0.617 69.489 68.868 0.008 0.000 0.917 35 T HN 0.482 nan 8.240 nan 0.000 0.484 36 V N 3.690 123.619 119.914 0.025 0.000 2.588 36 V HA 0.608 4.727 4.120 -0.001 0.000 0.304 36 V C -0.049 176.054 176.094 0.016 0.000 1.042 36 V CA -0.813 61.501 62.300 0.023 0.000 0.877 36 V CB 2.333 34.161 31.823 0.008 0.000 0.996 36 V HN 0.942 nan 8.190 nan 0.000 0.425 37 T N 3.379 117.944 114.554 0.017 0.000 2.861 37 T HA 0.668 5.017 4.350 -0.001 0.000 0.287 37 T C -0.762 173.937 174.700 -0.001 0.000 1.003 37 T CA -0.507 61.604 62.100 0.018 0.000 0.977 37 T CB 1.976 70.867 68.868 0.038 0.000 0.996 37 T HN 0.362 nan 8.240 nan 0.000 0.448 38 V N 2.416 122.329 119.914 -0.002 0.000 2.487 38 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 38 V C -0.058 176.045 176.094 0.015 0.000 1.028 38 V CA -0.757 61.534 62.300 -0.015 0.000 0.860 38 V CB 1.978 33.778 31.823 -0.039 0.000 0.991 38 V HN 0.959 nan 8.190 nan 0.000 0.427 39 S N 3.213 118.910 115.700 -0.005 0.000 2.415 39 S HA 0.204 4.673 4.470 -0.001 0.000 0.313 39 S C -0.210 174.415 174.600 0.041 0.000 1.067 39 S CA -0.350 57.857 58.200 0.012 0.000 1.099 39 S CB 0.213 63.386 63.200 -0.043 0.000 0.991 39 S HN 0.813 nan 8.310 nan 0.000 0.491 40 D N 4.110 124.588 120.400 0.130 0.000 2.453 40 D HA 0.166 4.806 4.640 -0.001 0.000 0.223 40 D C 1.164 177.553 176.300 0.149 0.000 1.183 40 D CA -0.308 53.848 54.000 0.260 0.000 0.933 40 D CB 0.247 41.220 40.800 0.288 0.000 1.038 40 D HN 0.403 nan 8.370 nan 0.000 0.513 41 L N 3.030 124.261 121.223 0.013 0.000 2.042 41 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 41 L C 1.673 178.541 176.870 -0.003 0.000 1.076 41 L CA 1.101 55.907 54.840 -0.057 0.000 0.749 41 L CB -0.523 41.370 42.059 -0.276 0.000 0.893 41 L HN 0.450 nan 8.230 nan 0.000 0.432 42 Y N -0.072 120.260 120.300 0.053 0.000 2.242 42 Y HA -0.161 4.389 4.550 -0.001 0.000 0.291 42 Y C 2.658 178.617 175.900 0.099 0.000 1.137 42 Y CA 1.068 59.209 58.100 0.068 0.000 1.181 42 Y CB -0.639 37.834 38.460 0.021 0.000 0.989 42 Y HN 0.114 nan 8.280 nan 0.000 0.527 43 A N -0.306 122.673 122.820 0.264 0.000 2.015 43 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 43 A C 2.042 179.726 177.584 0.167 0.000 1.163 43 A CA 1.552 53.708 52.037 0.199 0.000 0.646 43 A CB -0.728 18.384 19.000 0.187 0.000 0.806 43 A HN 0.472 nan 8.150 nan 0.000 0.448 44 M N -1.255 118.452 119.600 0.177 0.000 2.595 44 M HA 0.047 4.526 4.480 -0.001 0.000 0.248 44 M C 0.733 177.135 176.300 0.170 0.000 1.119 44 M CA 0.383 55.790 55.300 0.179 0.000 1.079 44 M CB -0.130 32.611 32.600 0.234 0.000 1.472 44 M HN 0.446 nan 8.290 nan 0.000 0.501 45 N N 1.001 119.800 118.700 0.165 0.000 2.727 45 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 45 N C -0.698 174.883 175.510 0.119 0.000 1.048 45 N CA 0.183 53.312 53.050 0.132 0.000 0.714 45 N CB -1.361 37.181 38.487 0.091 0.000 0.959 45 N HN 0.337 nan 8.380 nan 0.000 0.544 46 F N 1.051 121.015 119.950 0.024 0.000 2.623 46 F HA 0.082 4.608 4.527 -0.001 0.000 0.383 46 F C 1.040 176.854 175.800 0.022 0.000 1.077 46 F CA -0.070 57.951 58.000 0.035 0.000 1.268 46 F CB 0.473 39.503 39.000 0.050 0.000 1.053 46 F HN 0.235 nan 8.300 nan 0.000 0.571 47 E N 8.241 128.024 120.200 -0.694 0.000 2.217 47 E HA 0.217 4.566 4.350 -0.001 0.000 0.279 47 E C -2.299 174.103 176.600 -0.330 0.000 1.068 47 E CA -1.886 54.267 56.400 -0.413 0.000 0.882 47 E CB 1.087 30.554 29.700 -0.389 0.000 1.039 47 E HN 0.309 nan 8.360 nan 0.000 0.418 48 P HA 0.109 nan 4.420 nan 0.000 0.245 48 P C -0.571 176.729 177.300 0.001 0.000 1.199 48 P CA 0.180 63.315 63.100 0.058 0.000 0.807 48 P CB 0.446 32.194 31.700 0.080 0.000 1.002 49 R N 0.791 121.263 120.500 -0.047 0.000 2.389 49 R HA 0.524 4.863 4.340 -0.001 0.000 0.295 49 R C 0.162 176.395 176.300 -0.111 0.000 1.075 49 R CA -0.435 55.623 56.100 -0.070 0.000 1.005 49 R CB 0.542 30.807 30.300 -0.058 0.000 0.987 49 R HN -0.024 nan 8.270 nan 0.000 0.452 50 A N 2.826 125.511 122.820 -0.225 0.000 2.415 50 A HA 0.295 4.614 4.320 -0.001 0.000 0.309 50 A C 0.267 177.673 177.584 -0.297 0.000 1.356 50 A CA -0.257 51.465 52.037 -0.525 0.000 0.998 50 A CB 0.029 18.338 19.000 -1.150 0.000 1.145 50 A HN 0.794 nan 8.150 nan 0.000 0.545 51 T N -1.272 113.314 114.554 0.055 0.000 2.864 51 T HA 0.477 4.826 4.350 -0.001 0.000 0.289 51 T C 0.456 175.281 174.700 0.208 0.000 1.082 51 T CA 0.054 62.218 62.100 0.107 0.000 1.009 51 T CB 1.332 70.187 68.868 -0.022 0.000 1.234 51 T HN 0.426 nan 8.240 nan 0.000 0.526 52 D N -0.134 120.151 120.400 -0.191 0.000 2.351 52 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 52 D C 1.310 177.570 176.300 -0.067 0.000 0.968 52 D CA 0.571 54.376 54.000 -0.326 0.000 0.899 52 D CB -0.142 40.160 40.800 -0.830 0.000 0.907 52 D HN 0.414 nan 8.370 nan 0.000 0.514 53 K N 0.293 120.674 120.400 -0.032 0.000 2.439 53 K HA -0.044 4.275 4.320 -0.001 0.000 0.197 53 K C 0.589 177.206 176.600 0.028 0.000 1.041 53 K CA 0.484 56.763 56.287 -0.013 0.000 0.970 53 K CB 0.029 32.513 32.500 -0.027 0.000 0.773 53 K HN 0.251 nan 8.250 nan 0.000 0.479 54 D N 0.414 120.873 120.400 0.098 0.000 2.363 54 D HA 0.015 4.654 4.640 -0.001 0.000 0.220 54 D C 0.061 176.394 176.300 0.056 0.000 0.994 54 D CA 0.478 54.538 54.000 0.101 0.000 0.890 54 D CB 0.132 41.064 40.800 0.220 0.000 0.906 54 D HN 0.124 nan 8.370 nan 0.000 0.530 55 I N -0.431 120.175 120.570 0.059 0.000 2.436 55 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 55 I C 1.039 177.169 176.117 0.022 0.000 1.010 55 I CA -0.178 61.145 61.300 0.038 0.000 1.098 55 I CB 2.428 40.471 38.000 0.070 0.000 1.266 55 I HN -0.383 nan 8.210 nan 0.000 0.434 56 T N 3.005 117.562 114.554 0.006 0.000 3.001 56 T HA 0.222 4.571 4.350 -0.001 0.000 0.251 56 T C 0.902 175.601 174.700 -0.003 0.000 1.040 56 T CA 0.168 62.267 62.100 -0.002 0.000 0.985 56 T CB 0.318 69.181 68.868 -0.008 0.000 1.011 56 T HN 0.750 nan 8.240 nan 0.000 0.509 57 G N 1.067 109.865 108.800 -0.003 0.000 2.525 57 G HA2 0.404 4.364 3.960 -0.001 0.000 0.287 57 G HA3 0.404 4.364 3.960 -0.001 0.000 0.287 57 G C -0.351 174.551 174.900 0.003 0.000 1.350 57 G CA -0.444 44.652 45.100 -0.006 0.000 1.039 57 G HN 0.162 nan 8.290 nan 0.000 0.513 58 T N 1.012 115.565 114.554 -0.001 0.000 2.853 58 T HA 0.209 4.558 4.350 -0.001 0.000 0.298 58 T C 0.656 175.365 174.700 0.014 0.000 0.978 58 T CA 0.137 62.240 62.100 0.005 0.000 1.152 58 T CB 0.240 69.107 68.868 -0.002 0.000 0.914 58 T HN 0.204 nan 8.240 nan 0.000 0.539 59 L N 2.599 123.842 121.223 0.033 0.000 2.439 59 L HA 0.157 4.496 4.340 -0.001 0.000 0.269 59 L C 1.980 178.867 176.870 0.028 0.000 1.179 59 L CA -0.289 54.583 54.840 0.053 0.000 0.828 59 L CB 0.653 42.777 42.059 0.107 0.000 1.106 59 L HN 0.709 nan 8.230 nan 0.000 0.467 60 S N 1.540 117.248 115.700 0.013 0.000 2.383 60 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 60 S C 0.882 175.486 174.600 0.006 0.000 1.026 60 S CA 1.176 59.372 58.200 -0.006 0.000 0.981 60 S CB -0.033 63.148 63.200 -0.031 0.000 0.818 60 S HN 0.756 nan 8.310 nan 0.000 0.472 61 N N 0.363 119.077 118.700 0.022 0.000 2.675 61 N HA 0.345 5.085 4.740 -0.001 0.000 0.254 61 N C -2.376 173.177 175.510 0.072 0.000 1.224 61 N CA -1.833 51.237 53.050 0.033 0.000 0.777 61 N CB 1.803 40.300 38.487 0.016 0.000 1.256 61 N HN 0.115 nan 8.380 nan 0.000 0.531 62 P HA -0.056 nan 4.420 nan 0.000 0.225 62 P C 0.455 177.801 177.300 0.077 0.000 1.148 62 P CA 0.903 64.052 63.100 0.082 0.000 0.779 62 P CB 0.718 32.447 31.700 0.049 0.000 0.780 63 E N -0.126 120.111 120.200 0.062 0.000 2.112 63 E HA 0.043 4.392 4.350 -0.001 0.000 0.190 63 E C 0.620 177.263 176.600 0.071 0.000 0.979 63 E CA 0.655 57.087 56.400 0.053 0.000 0.814 63 E CB 0.061 29.783 29.700 0.037 0.000 0.762 63 E HN 0.165 nan 8.360 nan 0.000 0.460 64 V N 2.214 122.180 119.914 0.085 0.000 2.462 64 V HA 0.172 4.291 4.120 -0.001 0.000 0.288 64 V C -0.886 175.287 176.094 0.133 0.000 1.020 64 V CA -0.842 61.516 62.300 0.097 0.000 0.857 64 V CB 1.097 32.953 31.823 0.054 0.000 1.013 64 V HN 0.025 nan 8.190 nan 0.000 0.431 65 F N 5.299 125.266 119.950 0.028 0.000 2.506 65 F HA 0.429 4.955 4.527 -0.001 0.000 0.371 65 F C 0.483 176.317 175.800 0.056 0.000 1.078 65 F CA 0.246 58.270 58.000 0.040 0.000 1.195 65 F CB 0.529 39.559 39.000 0.049 0.000 1.099 65 F HN 0.533 nan 8.300 nan 0.000 0.548 66 N N 6.125 124.449 118.700 -0.627 0.000 2.524 66 N HA 0.014 4.753 4.740 -0.001 0.000 0.261 66 N C 0.360 175.439 175.510 -0.718 0.000 0.998 66 N CA -0.376 52.404 53.050 -0.450 0.000 0.915 66 N CB 0.458 38.819 38.487 -0.210 0.000 1.187 66 N HN 0.788 nan 8.380 nan 0.000 0.507 67 Y N 3.690 123.569 120.300 -0.701 0.000 2.128 67 Y HA -0.094 4.455 4.550 -0.001 0.000 0.284 67 Y C 2.008 177.778 175.900 -0.217 0.000 1.154 67 Y CA 2.627 60.447 58.100 -0.466 0.000 1.149 67 Y CB -0.260 38.151 38.460 -0.080 0.000 0.976 67 Y HN 0.632 nan 8.280 nan 0.000 0.505 68 G N -0.940 107.827 108.800 -0.055 0.000 2.421 68 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 68 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 68 G C 1.749 176.597 174.900 -0.086 0.000 1.171 68 G CA 1.313 46.389 45.100 -0.040 0.000 0.775 68 G HN 0.358 nan 8.290 nan 0.000 0.543 69 V N 0.750 120.601 119.914 -0.105 0.000 2.295 69 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 69 V C 2.839 178.868 176.094 -0.107 0.000 1.049 69 V CA 1.993 64.255 62.300 -0.064 0.000 1.024 69 V CB -0.264 31.511 31.823 -0.080 0.000 0.648 69 V HN 0.313 nan 8.190 nan 0.000 0.447 70 E N 0.490 120.554 120.200 -0.227 0.000 2.106 70 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 70 E C 2.410 178.911 176.600 -0.165 0.000 0.984 70 E CA 1.871 58.159 56.400 -0.187 0.000 0.806 70 E CB -0.623 28.951 29.700 -0.210 0.000 0.750 70 E HN 0.821 nan 8.360 nan 0.000 0.458 71 T N -1.881 112.502 114.554 -0.286 0.000 2.904 71 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 71 T C 1.920 176.608 174.700 -0.020 0.000 1.059 71 T CA 1.359 63.323 62.100 -0.227 0.000 1.137 71 T CB -0.458 68.149 68.868 -0.434 0.000 0.879 71 T HN 0.338 nan 8.240 nan 0.000 0.467 72 H N 0.819 119.813 119.070 -0.127 0.000 2.321 72 H HA -0.086 4.470 4.556 -0.001 0.000 0.300 72 H C 2.493 177.821 175.328 -0.002 0.000 1.087 72 H CA 1.616 57.623 56.048 -0.068 0.000 1.319 72 H CB 0.026 29.731 29.762 -0.094 0.000 1.379 72 H HN 0.415 nan 8.280 nan 0.000 0.501 73 E N 0.824 120.971 120.200 -0.087 0.000 2.072 73 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 73 E C 2.238 178.799 176.600 -0.065 0.000 0.985 73 E CA 1.298 57.609 56.400 -0.148 0.000 0.801 73 E CB -0.383 29.242 29.700 -0.125 0.000 0.750 73 E HN 0.525 nan 8.360 nan 0.000 0.452 74 A N -0.368 122.436 122.820 -0.028 0.000 1.933 74 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 74 A C 2.199 179.783 177.584 -0.001 0.000 1.175 74 A CA 1.572 53.597 52.037 -0.019 0.000 0.628 74 A CB -0.997 17.993 19.000 -0.017 0.000 0.814 74 A HN 0.538 nan 8.150 nan 0.000 0.444 75 Y N 0.731 121.006 120.300 -0.041 0.000 2.145 75 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 75 Y C 2.193 178.086 175.900 -0.012 0.000 1.145 75 Y CA 2.227 60.318 58.100 -0.015 0.000 1.148 75 Y CB -0.212 38.268 38.460 0.032 0.000 0.981 75 Y HN 0.254 nan 8.280 nan 0.000 0.507 76 K N -0.555 119.824 120.400 -0.035 0.000 2.148 76 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 76 K C 1.796 178.299 176.600 -0.162 0.000 1.050 76 K CA 1.308 57.523 56.287 -0.119 0.000 0.942 76 K CB -0.052 32.408 32.500 -0.067 0.000 0.724 76 K HN 0.360 nan 8.250 nan 0.000 0.446 77 Q N 0.240 119.962 119.800 -0.130 0.000 2.392 77 Q HA 0.085 4.424 4.340 -0.001 0.000 0.203 77 Q C -0.321 175.608 176.000 -0.119 0.000 0.917 77 Q CA 0.193 55.931 55.803 -0.108 0.000 0.939 77 Q CB 0.555 29.247 28.738 -0.077 0.000 1.063 77 Q HN 0.222 nan 8.270 nan 0.000 0.516 78 R N 0.314 120.715 120.500 -0.164 0.000 3.322 78 R HA -0.107 4.232 4.340 -0.001 0.000 0.266 78 R C 0.022 176.268 176.300 -0.088 0.000 1.072 78 R CA 0.734 56.744 56.100 -0.151 0.000 0.715 78 R CB -2.713 27.505 30.300 -0.137 0.000 1.199 78 R HN 0.303 nan 8.270 nan 0.000 0.421 79 S N -1.485 114.174 115.700 -0.068 0.000 2.754 79 S HA 0.314 4.783 4.470 -0.001 0.000 0.247 79 S C 0.507 175.091 174.600 -0.026 0.000 1.031 79 S CA -0.721 57.455 58.200 -0.041 0.000 1.014 79 S CB 0.527 63.707 63.200 -0.033 0.000 0.918 79 S HN 0.247 nan 8.310 nan 0.000 0.519 80 L N 2.171 123.379 121.223 -0.026 0.000 2.439 80 L HA 0.623 4.962 4.340 -0.001 0.000 0.261 80 L C 0.991 177.855 176.870 -0.010 0.000 1.153 80 L CA -0.641 54.195 54.840 -0.008 0.000 0.808 80 L CB 0.624 42.688 42.059 0.010 0.000 1.126 80 L HN 0.384 nan 8.230 nan 0.000 0.460 81 A N 1.076 123.894 122.820 -0.003 0.000 2.520 81 A HA 0.106 4.425 4.320 -0.001 0.000 0.235 81 A C 1.275 178.852 177.584 -0.011 0.000 1.065 81 A CA 0.375 52.407 52.037 -0.009 0.000 0.764 81 A CB 0.253 19.247 19.000 -0.011 0.000 1.002 81 A HN 0.922 nan 8.150 nan 0.000 0.502 82 S N 0.902 116.596 115.700 -0.009 0.000 2.419 82 S HA -0.193 4.276 4.470 -0.001 0.000 0.233 82 S C 1.234 175.841 174.600 0.013 0.000 1.016 82 S CA 1.397 59.596 58.200 -0.002 0.000 0.974 82 S CB -0.456 62.745 63.200 0.002 0.000 0.786 82 S HN 0.861 nan 8.310 nan 0.000 0.492 83 D N 2.029 122.435 120.400 0.010 0.000 2.178 83 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 83 D C 1.862 178.216 176.300 0.090 0.000 0.974 83 D CA 0.864 54.895 54.000 0.051 0.000 0.841 83 D CB -0.605 40.185 40.800 -0.016 0.000 0.953 83 D HN 0.548 nan 8.370 nan 0.000 0.478 84 I N 1.240 121.825 120.570 0.026 0.000 2.233 84 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 84 I C 2.605 178.682 176.117 -0.068 0.000 1.093 84 I CA 1.719 63.015 61.300 -0.006 0.000 1.380 84 I CB -0.569 37.418 38.000 -0.022 0.000 1.067 84 I HN 0.142 nan 8.210 nan 0.000 0.413 85 T N -2.123 112.401 114.554 -0.050 0.000 2.833 85 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 85 T C 1.490 176.164 174.700 -0.044 0.000 1.054 85 T CA 1.327 63.384 62.100 -0.072 0.000 1.135 85 T CB -0.449 68.392 68.868 -0.045 0.000 0.869 85 T HN 0.190 nan 8.240 nan 0.000 0.466 86 D N 1.347 121.752 120.400 0.009 0.000 2.117 86 D HA -0.077 4.563 4.640 -0.001 0.000 0.197 86 D C 2.359 178.696 176.300 0.062 0.000 0.987 86 D CA 1.016 55.044 54.000 0.046 0.000 0.829 86 D CB -0.182 40.667 40.800 0.083 0.000 0.961 86 D HN 0.426 nan 8.370 nan 0.000 0.460 87 E N 0.716 120.954 120.200 0.062 0.000 2.107 87 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 87 E C 2.150 178.748 176.600 -0.004 0.000 0.982 87 E CA 0.517 56.973 56.400 0.093 0.000 0.809 87 E CB -0.290 29.432 29.700 0.036 0.000 0.756 87 E HN 0.493 nan 8.360 nan 0.000 0.459 88 Q N 0.586 120.250 119.800 -0.226 0.000 2.170 88 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 88 Q C 2.188 178.144 176.000 -0.073 0.000 0.976 88 Q CA 1.289 56.794 55.803 -0.497 0.000 0.858 88 Q CB -0.128 28.006 28.738 -1.007 0.000 0.907 88 Q HN 0.130 nan 8.270 nan 0.000 0.433 89 K N 1.316 121.714 120.400 -0.003 0.000 2.057 89 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 89 K C 1.790 178.468 176.600 0.129 0.000 1.049 89 K CA 1.271 57.606 56.287 0.081 0.000 0.931 89 K CB 0.150 32.685 32.500 0.058 0.000 0.714 89 K HN 0.008 nan 8.250 nan 0.000 0.440 90 K N 0.110 120.591 120.400 0.135 0.000 2.057 90 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 90 K C 2.002 178.732 176.600 0.217 0.000 1.049 90 K CA 1.421 57.804 56.287 0.161 0.000 0.931 90 K CB -0.042 32.559 32.500 0.169 0.000 0.714 90 K HN -0.022 nan 8.250 nan 0.000 0.440 91 V N 1.360 121.454 119.914 0.300 0.000 2.358 91 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 91 V C 2.401 178.701 176.094 0.344 0.000 1.047 91 V CA 1.625 64.164 62.300 0.399 0.000 1.035 91 V CB -0.473 31.698 31.823 0.580 0.000 0.658 91 V HN 0.307 nan 8.190 nan 0.000 0.452 92 R N 0.161 120.882 120.500 0.369 0.000 2.105 92 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 92 R C 2.136 178.536 176.300 0.167 0.000 1.135 92 R CA 1.995 58.260 56.100 0.273 0.000 0.967 92 R CB -0.123 30.365 30.300 0.313 0.000 0.861 92 R HN 0.628 nan 8.270 nan 0.000 0.442 93 E N -0.187 120.107 120.200 0.157 0.000 2.299 93 E HA 0.060 4.409 4.350 -0.001 0.000 0.193 93 E C 0.145 176.813 176.600 0.112 0.000 0.998 93 E CA 0.216 56.683 56.400 0.113 0.000 0.851 93 E CB 0.288 30.045 29.700 0.095 0.000 0.795 93 E HN 0.338 nan 8.360 nan 0.000 0.492 94 A N 1.510 124.419 122.820 0.148 0.000 2.425 94 A HA 0.015 4.334 4.320 -0.001 0.000 0.249 94 A C 0.448 178.135 177.584 0.172 0.000 1.084 94 A CA -0.176 51.956 52.037 0.158 0.000 0.781 94 A CB 0.400 19.511 19.000 0.184 0.000 1.019 94 A HN 0.003 nan 8.150 nan 0.000 0.490 95 D N -0.072 120.439 120.400 0.185 0.000 2.301 95 D HA 0.112 4.751 4.640 -0.001 0.000 0.206 95 D C -0.188 176.293 176.300 0.302 0.000 0.979 95 D CA 0.847 54.977 54.000 0.218 0.000 0.874 95 D CB 0.363 41.279 40.800 0.193 0.000 0.968 95 D HN 0.353 nan 8.370 nan 0.000 0.510 96 L N 0.768 122.168 121.223 0.295 0.000 2.436 96 L HA 0.378 4.717 4.340 -0.001 0.000 0.268 96 L C -1.553 175.384 176.870 0.111 0.000 0.974 96 L CA -0.727 54.236 54.840 0.205 0.000 0.826 96 L CB 2.432 44.565 42.059 0.124 0.000 1.291 96 L HN -0.361 nan 8.230 nan 0.000 0.406 97 V N 6.353 126.287 119.914 0.034 0.000 2.378 97 V HA 0.518 4.637 4.120 -0.001 0.000 0.288 97 V C -0.033 175.872 176.094 -0.315 0.000 1.016 97 V CA -0.357 61.840 62.300 -0.171 0.000 0.840 97 V CB 1.473 33.178 31.823 -0.197 0.000 0.994 97 V HN 0.632 nan 8.190 nan 0.000 0.431 98 I N 4.928 125.300 120.570 -0.330 0.000 2.377 98 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 98 I C -0.908 174.973 176.117 -0.394 0.000 0.987 98 I CA -0.294 60.889 61.300 -0.195 0.000 1.185 98 I CB 1.568 39.570 38.000 0.003 0.000 1.341 98 I HN 0.413 nan 8.210 nan 0.000 0.455 99 F N 4.255 124.197 119.950 -0.013 0.000 2.411 99 F HA 0.407 4.934 4.527 -0.001 0.000 0.352 99 F C 0.199 176.083 175.800 0.141 0.000 1.123 99 F CA -0.641 57.381 58.000 0.036 0.000 1.044 99 F CB 1.455 40.503 39.000 0.080 0.000 1.135 99 F HN 0.347 nan 8.300 nan 0.000 0.461 100 Q N 5.695 125.666 119.800 0.285 0.000 2.341 100 Q HA 0.642 4.981 4.340 -0.001 0.000 0.268 100 Q C -1.545 174.611 176.000 0.261 0.000 1.013 100 Q CA -0.555 55.342 55.803 0.157 0.000 0.798 100 Q CB 0.931 29.782 28.738 0.189 0.000 1.253 100 Q HN 0.521 nan 8.270 nan 0.000 0.457 101 F N 1.555 121.480 119.950 -0.040 0.000 2.719 101 F HA 0.800 5.326 4.527 -0.001 0.000 0.309 101 F C -2.960 172.798 175.800 -0.071 0.000 1.138 101 F CA -2.242 55.711 58.000 -0.079 0.000 0.943 101 F CB 1.153 40.071 39.000 -0.137 0.000 1.304 101 F HN 0.278 nan 8.300 nan 0.000 0.445 102 P HA 0.264 nan 4.420 nan 0.000 0.284 102 P C -0.948 176.436 177.300 0.140 0.000 1.253 102 P CA -0.230 62.907 63.100 0.062 0.000 0.800 102 P CB 2.166 33.975 31.700 0.182 0.000 0.961 103 L N 4.470 125.742 121.223 0.082 0.000 2.410 103 L HA 0.171 4.511 4.340 -0.001 0.000 0.273 103 L C -0.828 176.218 176.870 0.292 0.000 1.144 103 L CA 0.350 55.269 54.840 0.131 0.000 0.863 103 L CB -0.816 41.163 42.059 -0.134 0.000 1.140 103 L HN 0.229 nan 8.230 nan 0.000 0.463 104 Y N 4.774 125.100 120.300 0.043 0.000 2.326 104 Y HA 0.252 4.801 4.550 -0.001 0.000 0.331 104 Y C -0.666 175.287 175.900 0.087 0.000 0.962 104 Y CA -1.592 56.480 58.100 -0.046 0.000 1.167 104 Y CB 0.660 39.143 38.460 0.039 0.000 1.148 104 Y HN 0.684 nan 8.280 nan 0.000 0.463 105 W N 4.926 126.355 121.300 0.214 0.000 6.486 105 W HA -0.274 4.385 4.660 -0.002 0.000 0.411 105 W C 0.067 176.740 176.519 0.256 0.000 1.595 105 W CA 0.148 57.582 57.345 0.148 0.000 1.075 105 W CB -1.687 27.818 29.460 0.075 0.000 2.798 105 W HN 0.590 nan 8.180 nan 0.000 1.534 106 F N -1.346 118.665 119.950 0.101 0.000 3.034 106 F HA -0.345 4.182 4.527 -0.002 0.000 0.286 106 F C 1.058 176.859 175.800 0.002 0.000 0.804 106 F CA 1.364 59.315 58.000 -0.083 0.000 1.161 106 F CB -1.907 37.191 39.000 0.163 0.000 1.317 106 F HN 0.161 nan 8.300 nan 0.000 0.453 107 S N -1.779 114.062 115.700 0.236 0.000 2.929 107 S HA 0.818 5.287 4.470 -0.001 0.000 0.311 107 S C -0.542 174.130 174.600 0.121 0.000 1.213 107 S CA -0.138 58.183 58.200 0.201 0.000 0.908 107 S CB 1.133 64.460 63.200 0.211 0.000 1.287 107 S HN 0.614 nan 8.310 nan 0.000 0.594 108 V N 0.859 120.714 119.914 -0.098 0.000 2.785 108 V HA 0.660 4.779 4.120 -0.001 0.000 0.300 108 V C -2.706 173.275 176.094 -0.188 0.000 1.062 108 V CA -1.994 60.065 62.300 -0.401 0.000 1.029 108 V CB 0.000 31.398 31.823 -0.708 0.000 1.024 108 V HN 0.676 nan 8.190 nan 0.000 0.477 109 P HA 0.175 nan 4.420 nan 0.000 0.267 109 P C 0.791 178.047 177.300 -0.073 0.000 1.200 109 P CA 0.591 63.536 63.100 -0.258 0.000 0.772 109 P CB 0.703 32.072 31.700 -0.552 0.000 0.855 110 A N 3.342 126.212 122.820 0.084 0.000 1.948 110 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 110 A C 2.034 179.630 177.584 0.020 0.000 1.177 110 A CA 1.633 53.710 52.037 0.067 0.000 0.636 110 A CB -1.539 17.531 19.000 0.117 0.000 0.815 110 A HN 0.671 nan 8.150 nan 0.000 0.449 111 I N -1.177 119.366 120.570 -0.045 0.000 2.286 111 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 111 I C 2.211 178.305 176.117 -0.037 0.000 1.115 111 I CA 1.477 62.730 61.300 -0.079 0.000 1.392 111 I CB 0.007 37.769 38.000 -0.396 0.000 1.065 111 I HN 0.393 nan 8.210 nan 0.000 0.418 112 L N 0.925 122.056 121.223 -0.154 0.000 2.179 112 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 112 L C 2.250 179.102 176.870 -0.030 0.000 1.096 112 L CA 1.736 56.484 54.840 -0.154 0.000 0.779 112 L CB -0.821 41.037 42.059 -0.335 0.000 0.922 112 L HN 0.057 nan 8.230 nan 0.000 0.443 113 K N 0.096 120.467 120.400 -0.049 0.000 2.097 113 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 113 K C 1.999 178.656 176.600 0.096 0.000 1.049 113 K CA 1.583 57.870 56.287 0.000 0.000 0.933 113 K CB -1.029 31.470 32.500 -0.002 0.000 0.717 113 K HN 0.380 nan 8.250 nan 0.000 0.442 114 G N -0.537 108.349 108.800 0.143 0.000 2.422 114 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 114 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 114 G C 1.504 176.636 174.900 0.387 0.000 1.146 114 G CA 0.705 45.938 45.100 0.222 0.000 0.769 114 G HN 0.548 nan 8.290 nan 0.000 0.547 115 W N 0.971 122.379 121.300 0.181 0.000 2.355 115 W HA -0.096 4.563 4.660 -0.001 0.000 0.309 115 W C 2.589 179.168 176.519 0.100 0.000 1.206 115 W CA 1.663 59.038 57.345 0.051 0.000 1.284 115 W CB 0.037 29.290 29.460 -0.346 0.000 1.145 115 W HN 0.045 nan 8.180 nan 0.000 0.502 116 M N 0.372 120.237 119.600 0.441 0.000 2.117 116 M HA -0.199 4.280 4.480 -0.001 0.000 0.262 116 M C 1.456 177.830 176.300 0.125 0.000 1.065 116 M CA 1.823 57.295 55.300 0.287 0.000 1.114 116 M CB -1.650 31.051 32.600 0.168 0.000 1.361 116 M HN -0.006 nan 8.290 nan 0.000 0.408 117 D N -0.049 120.419 120.400 0.113 0.000 2.144 117 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 117 D C 2.207 178.591 176.300 0.139 0.000 0.978 117 D CA 1.152 55.206 54.000 0.091 0.000 0.833 117 D CB -0.149 40.672 40.800 0.036 0.000 0.961 117 D HN 0.398 nan 8.370 nan 0.000 0.470 118 R N -0.146 120.431 120.500 0.127 0.000 2.156 118 R HA 0.122 4.462 4.340 -0.001 0.000 0.207 118 R C 2.230 178.542 176.300 0.020 0.000 1.040 118 R CA 0.180 56.374 56.100 0.156 0.000 1.013 118 R CB 0.198 30.597 30.300 0.164 0.000 0.931 118 R HN 0.027 nan 8.270 nan 0.000 0.465 119 V N 1.447 121.254 119.914 -0.178 0.000 2.535 119 V HA -0.029 4.090 4.120 -0.001 0.000 0.246 119 V C 1.286 177.270 176.094 -0.184 0.000 1.045 119 V CA 1.028 63.093 62.300 -0.391 0.000 1.058 119 V CB -0.113 31.056 31.823 -1.090 0.000 0.689 119 V HN 0.215 nan 8.190 nan 0.000 0.461 120 L N 2.356 123.563 121.223 -0.028 0.000 2.583 120 L HA 0.199 4.538 4.340 -0.001 0.000 0.239 120 L C 0.548 177.557 176.870 0.232 0.000 1.347 120 L CA -0.526 54.435 54.840 0.202 0.000 1.246 120 L CB -0.600 41.605 42.059 0.244 0.000 1.496 120 L HN 0.486 nan 8.230 nan 0.000 0.413 121 C N -1.026 118.337 119.300 0.106 0.000 2.422 121 C HA 0.377 4.836 4.460 -0.001 0.000 0.364 121 C C 0.654 175.438 174.990 -0.343 0.000 1.251 121 C CA -0.965 58.046 59.018 -0.012 0.000 2.441 121 C CB 0.931 28.635 27.740 -0.059 0.000 2.393 121 C HN 0.711 nan 8.230 nan 0.000 0.606 122 Q N 0.714 120.152 119.800 -0.603 0.000 2.361 122 Q HA 0.418 4.758 4.340 -0.001 0.000 0.276 122 Q C 1.341 176.871 176.000 -0.784 0.000 1.022 122 Q CA 1.489 56.531 55.803 -1.269 0.000 0.898 122 Q CB 0.321 28.380 28.738 -1.132 0.000 1.246 122 Q HN 1.643 nan 8.270 nan 0.000 0.410 123 G N 2.946 111.300 108.800 -0.743 0.000 2.317 123 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.227 123 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.227 123 G C 0.240 174.789 174.900 -0.584 0.000 1.042 123 G CA 0.358 45.258 45.100 -0.335 0.000 0.623 123 G HN 0.677 nan 8.290 nan 0.000 0.509 124 F N 1.756 121.103 119.950 -1.006 0.000 2.399 124 F HA 0.667 5.193 4.527 -0.001 0.000 0.282 124 F C 2.420 177.994 175.800 -0.377 0.000 1.027 124 F CA 1.969 59.461 58.000 -0.846 0.000 1.333 124 F CB -0.230 38.228 39.000 -0.904 0.000 1.132 124 F HN 0.344 nan 8.300 nan 0.000 0.590 125 A N -0.587 121.947 122.820 -0.477 0.000 2.063 125 A HA 0.330 4.650 4.320 -0.001 0.000 0.211 125 A C -0.150 177.378 177.584 -0.093 0.000 1.177 125 A CA 0.740 52.587 52.037 -0.316 0.000 0.759 125 A CB -0.608 18.455 19.000 0.105 0.000 0.857 125 A HN 0.486 nan 8.150 nan 0.000 0.468 126 F N -3.521 116.301 119.950 -0.212 0.000 2.741 126 F HA 0.803 5.329 4.527 -0.001 0.000 0.313 126 F C -1.637 174.067 175.800 -0.160 0.000 1.153 126 F CA -1.560 56.330 58.000 -0.184 0.000 0.931 126 F CB 0.669 39.588 39.000 -0.135 0.000 1.335 126 F HN -0.143 nan 8.300 nan 0.000 0.460 127 D N 0.297 120.676 120.400 -0.035 0.000 2.626 127 D HA 0.516 5.155 4.640 -0.001 0.000 0.278 127 D C -1.564 174.865 176.300 0.215 0.000 1.211 127 D CA -0.264 53.670 54.000 -0.111 0.000 0.903 127 D CB 2.997 43.733 40.800 -0.107 0.000 1.408 127 D HN 0.531 nan 8.370 nan 0.000 0.454 128 I N 3.327 123.990 120.570 0.154 0.000 2.464 128 I HA 0.262 4.431 4.170 -0.001 0.000 0.277 128 I C -1.722 174.494 176.117 0.166 0.000 1.040 128 I CA -1.457 59.998 61.300 0.259 0.000 1.153 128 I CB 0.270 38.386 38.000 0.193 0.000 1.274 128 I HN 0.164 nan 8.210 nan 0.000 0.469 129 P HA 0.586 nan 4.420 nan 0.000 0.277 129 P C 0.142 177.469 177.300 0.046 0.000 1.271 129 P CA -0.262 62.916 63.100 0.128 0.000 0.795 129 P CB 1.649 33.343 31.700 -0.010 0.000 1.101 130 G N 0.166 108.900 108.800 -0.111 0.000 2.678 130 G HA2 0.233 4.192 3.960 -0.001 0.000 0.175 130 G HA3 0.233 4.192 3.960 -0.001 0.000 0.175 130 G C -0.704 174.133 174.900 -0.105 0.000 1.078 130 G CA -0.423 44.601 45.100 -0.127 0.000 0.864 130 G HN 0.640 nan 8.290 nan 0.000 0.521 131 F N -1.677 118.070 119.950 -0.338 0.000 2.715 131 F HA 0.854 5.380 4.527 -0.001 0.000 0.318 131 F C 0.723 176.184 175.800 -0.565 0.000 1.141 131 F CA -1.792 55.767 58.000 -0.735 0.000 0.950 131 F CB 0.465 38.594 39.000 -1.451 0.000 1.374 131 F HN 0.365 nan 8.300 nan 0.000 0.477 132 Y N -0.475 119.565 120.300 -0.434 0.000 2.864 132 Y HA -0.359 4.191 4.550 -0.001 0.000 0.468 132 Y C 1.813 177.604 175.900 -0.183 0.000 1.175 132 Y CA 1.468 59.326 58.100 -0.403 0.000 2.601 132 Y CB -1.797 36.432 38.460 -0.384 0.000 1.207 132 Y HN 0.747 nan 8.280 nan 0.000 0.627 133 D N -0.312 120.156 120.400 0.113 0.000 2.311 133 D HA -0.042 4.597 4.640 -0.001 0.000 0.212 133 D C 1.353 177.638 176.300 -0.025 0.000 0.972 133 D CA 1.615 55.674 54.000 0.099 0.000 0.887 133 D CB -0.317 40.538 40.800 0.092 0.000 0.915 133 D HN 0.318 nan 8.370 nan 0.000 0.497 134 S N -0.215 115.410 115.700 -0.125 0.000 2.575 134 S HA 0.275 4.744 4.470 -0.001 0.000 0.237 134 S C 0.938 175.434 174.600 -0.174 0.000 0.975 134 S CA -0.401 57.704 58.200 -0.159 0.000 0.960 134 S CB 0.799 63.868 63.200 -0.218 0.000 0.822 134 S HN 0.240 nan 8.310 nan 0.000 0.472 135 G N 0.752 109.452 108.800 -0.167 0.000 2.614 135 G HA2 0.284 4.243 3.960 -0.001 0.000 0.239 135 G HA3 0.284 4.243 3.960 -0.001 0.000 0.239 135 G C 0.707 175.502 174.900 -0.175 0.000 1.240 135 G CA -0.468 44.526 45.100 -0.177 0.000 0.842 135 G HN 0.411 nan 8.290 nan 0.000 0.584 136 L N 0.351 121.453 121.223 -0.202 0.000 2.395 136 L HA 0.094 4.433 4.340 -0.001 0.000 0.218 136 L C 1.824 178.499 176.870 -0.325 0.000 1.130 136 L CA 0.450 55.138 54.840 -0.254 0.000 0.826 136 L CB -0.236 41.640 42.059 -0.305 0.000 0.941 136 L HN 0.397 nan 8.230 nan 0.000 0.451 137 L N 0.579 121.565 121.223 -0.395 0.000 2.728 137 L HA 0.101 4.440 4.340 -0.001 0.000 0.235 137 L C 0.866 177.495 176.870 -0.402 0.000 1.197 137 L CA -0.326 54.202 54.840 -0.520 0.000 0.992 137 L CB -0.450 41.053 42.059 -0.926 0.000 1.263 137 L HN 0.375 nan 8.230 nan 0.000 0.484 138 Q N 0.061 119.719 119.800 -0.236 0.000 2.386 138 Q HA 0.229 4.568 4.340 -0.001 0.000 0.282 138 Q C 1.023 176.970 176.000 -0.089 0.000 1.050 138 Q CA 0.592 56.319 55.803 -0.126 0.000 0.918 138 Q CB 0.413 29.101 28.738 -0.083 0.000 1.266 138 Q HN 0.278 nan 8.270 nan 0.000 0.423 139 G N 1.294 110.077 108.800 -0.028 0.000 2.217 139 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.246 139 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.246 139 G C -0.188 174.742 174.900 0.050 0.000 0.990 139 G CA 0.245 45.350 45.100 0.007 0.000 0.627 139 G HN 0.549 nan 8.290 nan 0.000 0.522 140 K N 0.022 120.451 120.400 0.048 0.000 2.118 140 K HA 0.755 5.074 4.320 -0.001 0.000 0.254 140 K C 0.045 176.849 176.600 0.339 0.000 0.961 140 K CA -0.721 55.670 56.287 0.173 0.000 0.876 140 K CB 1.664 34.239 32.500 0.124 0.000 1.077 140 K HN 0.159 nan 8.250 nan 0.000 0.440 141 L N 1.382 122.816 121.223 0.351 0.000 2.334 141 L HA 0.673 5.012 4.340 -0.001 0.000 0.275 141 L C -0.344 176.668 176.870 0.236 0.000 1.036 141 L CA -0.764 54.240 54.840 0.274 0.000 0.807 141 L CB 1.771 43.920 42.059 0.150 0.000 1.231 141 L HN 0.702 nan 8.230 nan 0.000 0.438 142 A N 3.219 126.076 122.820 0.062 0.000 2.475 142 A HA 0.867 5.187 4.320 -0.001 0.000 0.301 142 A C -1.515 176.055 177.584 -0.024 0.000 1.059 142 A CA -0.470 51.491 52.037 -0.127 0.000 0.710 142 A CB 1.925 20.577 19.000 -0.579 0.000 1.288 142 A HN 0.672 nan 8.150 nan 0.000 0.408 143 L N 2.058 123.308 121.223 0.045 0.000 2.464 143 L HA 0.604 4.944 4.340 -0.001 0.000 0.266 143 L C -1.778 175.187 176.870 0.159 0.000 0.965 143 L CA -0.695 54.188 54.840 0.070 0.000 0.833 143 L CB 1.638 43.737 42.059 0.066 0.000 1.296 143 L HN 0.713 nan 8.230 nan 0.000 0.405 144 L N 3.782 125.069 121.223 0.106 0.000 2.264 144 L HA 0.422 4.761 4.340 -0.001 0.000 0.289 144 L C 0.130 176.924 176.870 -0.126 0.000 1.044 144 L CA -0.161 54.751 54.840 0.121 0.000 0.807 144 L CB 1.571 43.713 42.059 0.138 0.000 1.192 144 L HN 0.561 nan 8.230 nan 0.000 0.425 145 S N 3.664 119.210 115.700 -0.257 0.000 2.520 145 S HA 0.616 5.085 4.470 -0.001 0.000 0.324 145 S C -0.537 173.644 174.600 -0.698 0.000 1.069 145 S CA -0.555 57.306 58.200 -0.564 0.000 1.121 145 S CB 0.555 63.288 63.200 -0.778 0.000 0.971 145 S HN 0.301 nan 8.310 nan 0.000 0.463 146 V N 4.303 123.792 119.914 -0.708 0.000 2.715 146 V HA 0.721 4.840 4.120 -0.001 0.000 0.310 146 V C 0.443 176.221 176.094 -0.526 0.000 1.054 146 V CA -0.847 60.959 62.300 -0.824 0.000 0.928 146 V CB 1.963 33.371 31.823 -0.691 0.000 1.007 146 V HN 0.900 nan 8.190 nan 0.000 0.437 147 T N -0.325 113.994 114.554 -0.392 0.000 2.912 147 T HA 0.839 5.188 4.350 -0.001 0.000 0.288 147 T C -0.267 174.326 174.700 -0.177 0.000 1.030 147 T CA -0.390 61.588 62.100 -0.203 0.000 1.020 147 T CB 1.952 70.829 68.868 0.015 0.000 1.056 147 T HN 0.971 nan 8.240 nan 0.000 0.480 148 T N -1.737 112.739 114.554 -0.131 0.000 2.887 148 T HA 0.701 5.050 4.350 -0.001 0.000 0.292 148 T C 1.151 175.883 174.700 0.054 0.000 1.087 148 T CA -0.320 61.760 62.100 -0.034 0.000 1.009 148 T CB 1.461 70.333 68.868 0.008 0.000 1.203 148 T HN 0.804 nan 8.240 nan 0.000 0.518 149 G N -0.113 108.747 108.800 0.099 0.000 2.490 149 G HA2 0.440 4.399 3.960 -0.001 0.000 0.211 149 G HA3 0.440 4.399 3.960 -0.001 0.000 0.211 149 G C 0.788 175.766 174.900 0.131 0.000 1.159 149 G CA 0.063 45.207 45.100 0.074 0.000 0.819 149 G HN 1.095 nan 8.290 nan 0.000 0.539 150 G N 0.508 109.460 108.800 0.252 0.000 2.527 150 G HA2 0.416 4.375 3.960 -0.001 0.000 0.248 150 G HA3 0.416 4.375 3.960 -0.001 0.000 0.248 150 G C 0.477 175.580 174.900 0.338 0.000 1.231 150 G CA 0.469 45.721 45.100 0.253 0.000 0.838 150 G HN 0.443 nan 8.290 nan 0.000 0.570 151 T N -1.325 113.320 114.554 0.151 0.000 2.828 151 T HA 0.448 4.797 4.350 -0.001 0.000 0.290 151 T C 1.751 176.397 174.700 -0.089 0.000 1.019 151 T CA 0.222 62.362 62.100 0.067 0.000 1.031 151 T CB 1.477 70.327 68.868 -0.029 0.000 1.001 151 T HN 0.860 nan 8.240 nan 0.000 0.531 152 A N 0.474 122.986 122.820 -0.513 0.000 1.940 152 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 152 A C 2.244 179.550 177.584 -0.463 0.000 1.176 152 A CA 1.982 53.340 52.037 -1.131 0.000 0.631 152 A CB -1.146 17.204 19.000 -1.083 0.000 0.814 152 A HN 0.969 nan 8.150 nan 0.000 0.446 153 E N -0.453 119.588 120.200 -0.266 0.000 2.150 153 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 153 E C 1.933 178.451 176.600 -0.136 0.000 0.985 153 E CA 1.324 57.623 56.400 -0.169 0.000 0.814 153 E CB -0.299 29.330 29.700 -0.119 0.000 0.752 153 E HN 0.674 nan 8.360 nan 0.000 0.466 154 M N -0.986 118.528 119.600 -0.143 0.000 2.319 154 M HA -0.082 4.397 4.480 -0.001 0.000 0.265 154 M C 0.314 176.466 176.300 -0.246 0.000 1.068 154 M CA 0.792 55.981 55.300 -0.186 0.000 1.118 154 M CB 0.143 32.603 32.600 -0.233 0.000 1.395 154 M HN 0.046 nan 8.290 nan 0.000 0.435 155 Y N 1.341 121.598 120.300 -0.072 0.000 2.960 155 Y HA 0.156 4.705 4.550 -0.001 0.000 0.393 155 Y C 0.767 176.577 175.900 -0.150 0.000 1.118 155 Y CA -0.424 57.648 58.100 -0.047 0.000 1.850 155 Y CB -0.696 37.821 38.460 0.096 0.000 1.827 155 Y HN 0.070 nan 8.280 nan 0.000 0.463 156 T N -4.742 109.779 114.554 -0.056 0.000 2.916 156 T HA 0.350 4.699 4.350 -0.001 0.000 0.292 156 T C 1.002 175.641 174.700 -0.100 0.000 1.064 156 T CA -1.120 60.914 62.100 -0.109 0.000 1.011 156 T CB 1.885 70.692 68.868 -0.101 0.000 1.152 156 T HN 0.166 nan 8.240 nan 0.000 0.510 157 K N 0.413 120.745 120.400 -0.114 0.000 2.127 157 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 157 K C 1.972 178.594 176.600 0.037 0.000 1.047 157 K CA 2.038 58.313 56.287 -0.021 0.000 0.927 157 K CB -0.516 31.988 32.500 0.007 0.000 0.716 157 K HN 0.852 nan 8.250 nan 0.000 0.450 158 T N -2.147 112.407 114.554 0.000 0.000 3.122 158 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 158 T C 0.766 175.465 174.700 -0.001 0.000 1.067 158 T CA -0.338 61.767 62.100 0.008 0.000 0.966 158 T CB 0.449 69.314 68.868 -0.005 0.000 1.002 158 T HN 0.154 nan 8.240 nan 0.000 0.542 159 G N 0.996 109.788 108.800 -0.012 0.000 2.528 159 G HA2 0.447 4.406 3.960 -0.001 0.000 0.289 159 G HA3 0.447 4.406 3.960 -0.001 0.000 0.289 159 G C 1.145 176.045 174.900 -0.001 0.000 1.192 159 G CA -0.228 44.854 45.100 -0.030 0.000 0.921 159 G HN 0.330 nan 8.290 nan 0.000 0.512 160 V N -1.173 118.730 119.914 -0.018 0.000 2.490 160 V HA -0.141 3.978 4.120 -0.001 0.000 0.250 160 V C 1.876 178.012 176.094 0.069 0.000 1.061 160 V CA 1.771 64.081 62.300 0.017 0.000 1.064 160 V CB -0.545 31.276 31.823 -0.002 0.000 0.670 160 V HN 0.499 nan 8.190 nan 0.000 0.461 161 N N 1.168 119.878 118.700 0.017 0.000 2.422 161 N HA 0.293 5.032 4.740 -0.001 0.000 0.181 161 N C 1.104 176.794 175.510 0.300 0.000 1.080 161 N CA 1.063 54.212 53.050 0.164 0.000 0.893 161 N CB 0.440 38.726 38.487 -0.335 0.000 0.973 161 N HN 0.867 nan 8.380 nan 0.000 0.456 162 G N 1.054 109.964 108.800 0.183 0.000 2.781 162 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.683 162 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.683 162 G C -0.867 173.994 174.900 -0.064 0.000 1.390 162 G CA -0.490 44.739 45.100 0.215 0.000 0.850 162 G HN 0.310 nan 8.290 nan 0.000 0.557 163 D N -0.390 119.620 120.400 -0.651 0.000 2.443 163 D HA 0.407 5.047 4.640 -0.001 0.000 0.239 163 D C 2.080 178.095 176.300 -0.476 0.000 1.136 163 D CA 1.069 54.671 54.000 -0.663 0.000 0.879 163 D CB 0.791 40.995 40.800 -0.994 0.000 1.195 163 D HN 0.950 nan 8.370 nan 0.000 0.443 164 S N 3.470 119.010 115.700 -0.267 0.000 2.400 164 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 164 S C 1.733 175.804 174.600 -0.881 0.000 1.025 164 S CA 0.762 58.652 58.200 -0.518 0.000 0.993 164 S CB -0.225 62.800 63.200 -0.293 0.000 0.808 164 S HN 0.556 nan 8.310 nan 0.000 0.478 165 R N -0.284 119.880 120.500 -0.561 0.000 2.193 165 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 165 R C 1.882 178.146 176.300 -0.060 0.000 1.110 165 R CA 1.298 57.170 56.100 -0.379 0.000 0.988 165 R CB -0.483 29.484 30.300 -0.555 0.000 0.871 165 R HN 0.465 nan 8.270 nan 0.000 0.458 166 Y N 0.508 120.751 120.300 -0.096 0.000 2.128 166 Y HA -0.226 4.323 4.550 -0.001 0.000 0.284 166 Y C 2.059 178.157 175.900 0.330 0.000 1.154 166 Y CA 0.697 58.933 58.100 0.226 0.000 1.149 166 Y CB -1.036 37.626 38.460 0.336 0.000 0.976 166 Y HN 0.121 nan 8.280 nan 0.000 0.505 167 F N -1.356 118.830 119.950 0.393 0.000 2.661 167 F HA 0.111 4.637 4.527 -0.001 0.000 0.298 167 F C 1.399 177.391 175.800 0.321 0.000 1.137 167 F CA 0.390 58.586 58.000 0.327 0.000 1.454 167 F CB -1.437 37.598 39.000 0.058 0.000 1.103 167 F HN -0.075 nan 8.300 nan 0.000 0.577 168 L N -0.451 120.877 121.223 0.174 0.000 2.395 168 L HA -0.093 4.246 4.340 -0.001 0.000 0.218 168 L C 2.488 179.614 176.870 0.427 0.000 1.130 168 L CA 0.346 55.377 54.840 0.319 0.000 0.826 168 L CB -0.746 41.449 42.059 0.227 0.000 0.941 168 L HN 0.511 nan 8.230 nan 0.000 0.451 169 W N 3.109 124.526 121.300 0.194 0.000 2.317 169 W HA -0.186 4.473 4.660 -0.001 0.000 0.318 169 W C -0.831 175.755 176.519 0.110 0.000 1.227 169 W CA 1.770 59.091 57.345 -0.040 0.000 1.269 169 W CB -1.296 28.222 29.460 0.097 0.000 1.155 169 W HN 0.114 nan 8.180 nan 0.000 0.484 170 P HA -0.173 nan 4.420 nan 0.000 0.218 170 P C 1.845 179.132 177.300 -0.022 0.000 1.149 170 P CA 2.006 65.136 63.100 0.050 0.000 0.817 170 P CB -0.352 31.452 31.700 0.174 0.000 0.785 171 L N -1.286 119.972 121.223 0.057 0.000 2.084 171 L HA -0.086 4.254 4.340 -0.001 0.000 0.202 171 L C 2.672 179.536 176.870 -0.011 0.000 1.074 171 L CA 1.339 56.178 54.840 -0.002 0.000 0.757 171 L CB -1.028 41.059 42.059 0.046 0.000 0.918 171 L HN -0.077 nan 8.230 nan 0.000 0.444 172 Q N -0.955 118.888 119.800 0.072 0.000 2.049 172 Q HA -0.217 4.122 4.340 -0.001 0.000 0.198 172 Q C 2.119 178.171 176.000 0.086 0.000 0.971 172 Q CA 1.777 57.639 55.803 0.097 0.000 0.833 172 Q CB -0.096 28.781 28.738 0.231 0.000 0.896 172 Q HN 0.491 nan 8.270 nan 0.000 0.434 173 H N -0.479 118.483 119.070 -0.181 0.000 2.329 173 H HA 0.059 4.614 4.556 -0.001 0.000 0.306 173 H C 1.990 177.210 175.328 -0.180 0.000 1.062 173 H CA 1.576 57.450 56.048 -0.291 0.000 1.364 173 H CB -0.278 28.784 29.762 -1.165 0.000 1.409 173 H HN 0.243 nan 8.280 nan 0.000 0.519 174 G N -1.508 107.095 108.800 -0.327 0.000 2.443 174 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 174 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 174 G C 1.187 175.935 174.900 -0.253 0.000 1.131 174 G CA 1.358 46.289 45.100 -0.282 0.000 0.775 174 G HN 0.479 nan 8.290 nan 0.000 0.547 175 T N 0.052 114.531 114.554 -0.125 0.000 3.286 175 T HA 0.191 4.540 4.350 -0.001 0.000 0.237 175 T C 2.348 177.119 174.700 0.117 0.000 0.969 175 T CA -0.026 62.045 62.100 -0.048 0.000 1.298 175 T CB -0.206 68.621 68.868 -0.069 0.000 1.053 175 T HN 0.049 nan 8.240 nan 0.000 0.402 176 L N 0.723 122.015 121.223 0.115 0.000 2.005 176 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 176 L C 2.649 179.772 176.870 0.421 0.000 1.072 176 L CA 1.765 56.770 54.840 0.275 0.000 0.744 176 L CB -0.715 41.366 42.059 0.037 0.000 0.895 176 L HN 0.470 nan 8.230 nan 0.000 0.433 177 H N -0.654 118.509 119.070 0.155 0.000 2.389 177 H HA -0.233 4.322 4.556 -0.001 0.000 0.299 177 H C 2.274 177.679 175.328 0.129 0.000 1.081 177 H CA 1.345 57.485 56.048 0.153 0.000 1.345 177 H CB 0.126 29.946 29.762 0.097 0.000 1.393 177 H HN 0.247 nan 8.280 nan 0.000 0.520 178 F N 1.013 120.861 119.950 -0.170 0.000 2.161 178 F HA -0.229 4.297 4.527 -0.001 0.000 0.300 178 F C 2.096 177.742 175.800 -0.257 0.000 1.089 178 F CA 1.372 59.017 58.000 -0.592 0.000 1.282 178 F CB -0.417 38.157 39.000 -0.710 0.000 1.010 178 F HN 0.224 nan 8.300 nan 0.000 0.485 179 C N 0.578 119.927 119.300 0.081 0.000 2.576 179 C HA 0.404 4.863 4.460 -0.001 0.000 0.267 179 C C 1.964 176.894 174.990 -0.101 0.000 1.364 179 C CA 0.680 59.722 59.018 0.040 0.000 1.723 179 C CB -1.165 26.688 27.740 0.189 0.000 1.778 179 C HN 0.885 nan 8.230 nan 0.000 0.572 180 G N -0.104 108.691 108.800 -0.009 0.000 2.194 180 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 180 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 180 G C 0.025 174.949 174.900 0.040 0.000 0.987 180 G CA -0.426 44.666 45.100 -0.014 0.000 0.635 180 G HN 0.405 nan 8.290 nan 0.000 0.520 181 F N 1.488 121.498 119.950 0.100 0.000 2.545 181 F HA 0.482 5.008 4.527 -0.001 0.000 0.348 181 F C 1.155 176.987 175.800 0.052 0.000 1.163 181 F CA 0.076 58.130 58.000 0.090 0.000 1.331 181 F CB 0.643 39.716 39.000 0.122 0.000 1.138 181 F HN -0.221 nan 8.300 nan 0.000 0.602 182 K N 2.094 122.649 120.400 0.258 0.000 2.201 182 K HA 0.400 4.720 4.320 -0.001 0.000 0.278 182 K C -0.897 175.757 176.600 0.090 0.000 1.027 182 K CA -0.450 55.895 56.287 0.096 0.000 0.909 182 K CB 1.529 34.072 32.500 0.071 0.000 1.062 182 K HN 0.283 nan 8.250 nan 0.000 0.465 183 V N 5.381 125.284 119.914 -0.019 0.000 2.370 183 V HA 0.300 4.420 4.120 -0.001 0.000 0.279 183 V C 0.572 176.601 176.094 -0.108 0.000 1.029 183 V CA -0.801 61.465 62.300 -0.058 0.000 0.870 183 V CB 0.937 32.700 31.823 -0.101 0.000 0.984 183 V HN 0.539 nan 8.190 nan 0.000 0.451 184 L N 3.556 124.737 121.223 -0.070 0.000 2.439 184 L HA 0.570 4.909 4.340 -0.001 0.000 0.261 184 L C 1.054 177.873 176.870 -0.086 0.000 1.153 184 L CA -0.413 54.384 54.840 -0.072 0.000 0.808 184 L CB 0.732 42.763 42.059 -0.047 0.000 1.126 184 L HN 0.743 nan 8.230 nan 0.000 0.460 185 A N 3.285 126.069 122.820 -0.061 0.000 2.540 185 A HA 0.241 4.561 4.320 -0.001 0.000 0.239 185 A C -2.072 175.514 177.584 0.004 0.000 1.061 185 A CA -0.782 51.245 52.037 -0.017 0.000 0.758 185 A CB -0.763 18.272 19.000 0.057 0.000 0.991 185 A HN 0.465 nan 8.150 nan 0.000 0.502 186 P HA 0.121 nan 4.420 nan 0.000 0.272 186 P C -0.800 176.454 177.300 -0.076 0.000 1.223 186 P CA -0.083 62.998 63.100 -0.032 0.000 0.784 186 P CB 0.676 32.366 31.700 -0.016 0.000 0.923 187 Q N 2.146 121.833 119.800 -0.187 0.000 2.368 187 Q HA 0.460 4.799 4.340 -0.001 0.000 0.256 187 Q C -1.007 174.768 176.000 -0.376 0.000 0.980 187 Q CA -0.179 55.458 55.803 -0.276 0.000 0.887 187 Q CB -0.019 28.386 28.738 -0.554 0.000 1.221 187 Q HN 0.352 nan 8.270 nan 0.000 0.458 188 I N 2.808 123.169 120.570 -0.348 0.000 2.382 188 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 188 I C -0.537 175.248 176.117 -0.553 0.000 1.002 188 I CA -0.754 60.214 61.300 -0.554 0.000 1.135 188 I CB 2.015 39.559 38.000 -0.760 0.000 1.288 188 I HN 0.467 nan 8.210 nan 0.000 0.448 189 S N 6.390 121.824 115.700 -0.443 0.000 2.434 189 S HA 0.474 4.943 4.470 -0.001 0.000 0.318 189 S C -0.360 174.101 174.600 -0.231 0.000 1.062 189 S CA -0.488 57.604 58.200 -0.180 0.000 1.116 189 S CB 0.001 63.264 63.200 0.105 0.000 0.977 189 S HN 0.244 nan 8.310 nan 0.000 0.480 190 F N 2.010 121.929 119.950 -0.051 0.000 2.456 190 F HA 0.398 4.925 4.527 -0.001 0.000 0.358 190 F C 1.237 176.988 175.800 -0.082 0.000 1.095 190 F CA -0.439 57.532 58.000 -0.049 0.000 1.216 190 F CB 0.340 39.334 39.000 -0.010 0.000 1.125 190 F HN 0.758 nan 8.300 nan 0.000 0.549 191 A N 4.085 126.983 122.820 0.130 0.000 2.364 191 A HA -0.202 4.118 4.320 -0.001 0.000 0.288 191 A C -1.552 175.962 177.584 -0.116 0.000 1.433 191 A CA 0.421 52.473 52.037 0.025 0.000 0.757 191 A CB -1.568 17.475 19.000 0.071 0.000 1.098 191 A HN 0.596 nan 8.150 nan 0.000 0.380 192 P HA -0.161 nan 4.420 nan 0.000 0.218 192 P C 1.155 178.260 177.300 -0.325 0.000 1.149 192 P CA 1.476 64.251 63.100 -0.542 0.000 0.817 192 P CB 0.075 30.970 31.700 -1.342 0.000 0.785 193 E N 0.408 120.491 120.200 -0.196 0.000 2.118 193 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 193 E C 2.020 178.573 176.600 -0.078 0.000 0.992 193 E CA 1.185 57.522 56.400 -0.106 0.000 0.804 193 E CB -0.472 29.196 29.700 -0.053 0.000 0.741 193 E HN 0.437 nan 8.360 nan 0.000 0.458 194 I N -2.577 117.951 120.570 -0.071 0.000 3.883 194 I HA 0.330 4.499 4.170 -0.001 0.000 0.326 194 I C 0.812 176.899 176.117 -0.050 0.000 1.283 194 I CA -0.557 60.715 61.300 -0.047 0.000 1.161 194 I CB 0.217 38.200 38.000 -0.029 0.000 1.012 194 I HN -0.189 nan 8.210 nan 0.000 0.421 195 A N 1.695 124.469 122.820 -0.078 0.000 2.287 195 A HA 0.573 4.892 4.320 -0.001 0.000 0.273 195 A C 0.724 178.277 177.584 -0.052 0.000 1.091 195 A CA 0.152 52.149 52.037 -0.068 0.000 0.817 195 A CB 0.358 19.296 19.000 -0.103 0.000 1.069 195 A HN 0.557 nan 8.150 nan 0.000 0.492 196 S N -0.387 115.294 115.700 -0.031 0.000 2.624 196 S HA 0.198 4.667 4.470 -0.001 0.000 0.263 196 S C 0.734 175.327 174.600 -0.012 0.000 1.287 196 S CA -0.056 58.133 58.200 -0.017 0.000 0.990 196 S CB 0.747 63.943 63.200 -0.007 0.000 0.950 196 S HN 0.665 nan 8.310 nan 0.000 0.561 197 E N 0.648 120.849 120.200 0.001 0.000 2.110 197 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 197 E C 1.877 178.494 176.600 0.028 0.000 0.988 197 E CA 1.389 57.798 56.400 0.016 0.000 0.804 197 E CB -0.336 29.375 29.700 0.018 0.000 0.745 197 E HN 0.912 nan 8.360 nan 0.000 0.458 198 E N 0.599 120.811 120.200 0.021 0.000 2.106 198 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 198 E C 1.730 178.351 176.600 0.034 0.000 0.984 198 E CA 0.963 57.380 56.400 0.027 0.000 0.806 198 E CB 0.131 29.843 29.700 0.019 0.000 0.750 198 E HN 0.257 nan 8.360 nan 0.000 0.458 199 E N -0.026 120.188 120.200 0.023 0.000 2.106 199 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 199 E C 2.261 178.890 176.600 0.048 0.000 0.984 199 E CA 0.606 57.022 56.400 0.026 0.000 0.806 199 E CB 0.061 29.763 29.700 0.003 0.000 0.750 199 E HN 0.189 nan 8.360 nan 0.000 0.458 200 R N 0.908 121.433 120.500 0.042 0.000 2.075 200 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 200 R C 2.236 178.673 176.300 0.229 0.000 1.126 200 R CA 0.976 57.149 56.100 0.121 0.000 0.963 200 R CB -0.131 30.215 30.300 0.076 0.000 0.858 200 R HN 0.039 nan 8.270 nan 0.000 0.435 201 K N -0.143 120.338 120.400 0.135 0.000 2.097 201 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 201 K C 2.135 178.797 176.600 0.104 0.000 1.049 201 K CA 1.317 57.670 56.287 0.110 0.000 0.933 201 K CB -0.231 32.310 32.500 0.068 0.000 0.717 201 K HN 0.284 nan 8.250 nan 0.000 0.442 202 G N 1.062 109.919 108.800 0.095 0.000 2.402 202 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 202 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 202 G C 1.459 176.427 174.900 0.114 0.000 1.162 202 G CA 0.571 45.723 45.100 0.085 0.000 0.777 202 G HN 0.135 nan 8.290 nan 0.000 0.539 203 M N 0.061 119.758 119.600 0.163 0.000 2.229 203 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 203 M C 2.624 179.036 176.300 0.186 0.000 1.063 203 M CA 0.767 56.190 55.300 0.205 0.000 1.114 203 M CB -0.111 32.683 32.600 0.323 0.000 1.387 203 M HN 0.125 nan 8.290 nan 0.000 0.420 204 V N 0.092 120.103 119.914 0.161 0.000 2.379 204 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 204 V C 2.585 178.743 176.094 0.107 0.000 1.044 204 V CA 1.879 64.223 62.300 0.073 0.000 1.036 204 V CB -1.144 30.687 31.823 0.013 0.000 0.664 204 V HN 0.492 nan 8.190 nan 0.000 0.453 205 A N 0.113 122.984 122.820 0.086 0.000 1.933 205 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 205 A C 2.405 180.031 177.584 0.070 0.000 1.175 205 A CA 1.977 54.049 52.037 0.058 0.000 0.628 205 A CB -0.693 18.334 19.000 0.045 0.000 0.814 205 A HN 0.557 nan 8.150 nan 0.000 0.444 206 A N -1.313 121.570 122.820 0.104 0.000 1.933 206 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 206 A C 2.115 179.803 177.584 0.173 0.000 1.175 206 A CA 1.252 53.356 52.037 0.112 0.000 0.628 206 A CB -0.867 18.201 19.000 0.114 0.000 0.814 206 A HN 0.874 nan 8.150 nan 0.000 0.444 207 W N 0.294 121.567 121.300 -0.045 0.000 2.379 207 W HA -0.148 4.512 4.660 -0.001 0.000 0.307 207 W C 2.446 178.920 176.519 -0.077 0.000 1.200 207 W CA 1.414 58.715 57.345 -0.074 0.000 1.297 207 W CB -0.171 29.225 29.460 -0.106 0.000 1.140 207 W HN 0.387 nan 8.180 nan 0.000 0.507 208 S N 0.530 116.185 115.700 -0.076 0.000 2.359 208 S HA -0.261 4.208 4.470 -0.001 0.000 0.224 208 S C 1.855 176.344 174.600 -0.185 0.000 1.035 208 S CA 1.837 59.903 58.200 -0.224 0.000 1.018 208 S CB -0.441 62.695 63.200 -0.107 0.000 0.876 208 S HN 0.374 nan 8.310 nan 0.000 0.448 209 Q N 0.533 120.283 119.800 -0.082 0.000 2.084 209 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 209 Q C 2.403 178.353 176.000 -0.083 0.000 0.978 209 Q CA 1.204 56.969 55.803 -0.062 0.000 0.844 209 Q CB -0.481 28.248 28.738 -0.015 0.000 0.898 209 Q HN 0.593 nan 8.270 nan 0.000 0.426 210 R N 0.937 121.394 120.500 -0.073 0.000 2.081 210 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 210 R C 2.345 178.519 176.300 -0.210 0.000 1.131 210 R CA 0.838 56.890 56.100 -0.080 0.000 0.960 210 R CB -0.193 30.125 30.300 0.031 0.000 0.856 210 R HN 0.200 nan 8.270 nan 0.000 0.436 211 L N 0.686 121.680 121.223 -0.382 0.000 2.191 211 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 211 L C 2.491 179.191 176.870 -0.284 0.000 1.103 211 L CA 1.220 55.775 54.840 -0.475 0.000 0.769 211 L CB -0.346 41.304 42.059 -0.683 0.000 0.908 211 L HN 0.339 nan 8.230 nan 0.000 0.438 212 Q N -0.480 119.208 119.800 -0.187 0.000 2.181 212 Q HA -0.183 4.156 4.340 -0.001 0.000 0.205 212 Q C 1.355 177.324 176.000 -0.051 0.000 0.980 212 Q CA 1.940 57.688 55.803 -0.093 0.000 0.862 212 Q CB -0.133 28.566 28.738 -0.066 0.000 0.905 212 Q HN 0.589 nan 8.270 nan 0.000 0.429 213 T N -2.846 111.659 114.554 -0.081 0.000 3.266 213 T HA 0.215 4.564 4.350 -0.001 0.000 0.278 213 T C 1.051 175.692 174.700 -0.099 0.000 1.010 213 T CA -0.371 61.704 62.100 -0.041 0.000 0.909 213 T CB 0.096 68.952 68.868 -0.021 0.000 1.122 213 T HN 0.026 nan 8.240 nan 0.000 0.536 214 I N 0.497 120.914 120.570 -0.256 0.000 2.361 214 I HA 0.075 4.245 4.170 -0.001 0.000 0.251 214 I C 1.291 177.167 176.117 -0.402 0.000 1.133 214 I CA 1.053 62.104 61.300 -0.416 0.000 1.413 214 I CB -0.214 37.373 38.000 -0.689 0.000 1.073 214 I HN 0.458 nan 8.210 nan 0.000 0.424 215 W N 0.324 121.605 121.300 -0.032 0.000 2.937 215 W HA 0.015 4.674 4.660 -0.001 0.000 0.245 215 W C 2.018 178.531 176.519 -0.011 0.000 1.306 215 W CA 0.087 57.421 57.345 -0.019 0.000 1.470 215 W CB -0.222 29.225 29.460 -0.022 0.000 1.132 215 W HN -0.048 nan 8.180 nan 0.000 0.675 216 K N 0.286 120.761 120.400 0.125 0.000 2.367 216 K HA 0.051 4.370 4.320 -0.001 0.000 0.194 216 K C 0.375 177.000 176.600 0.042 0.000 1.027 216 K CA 0.210 56.547 56.287 0.082 0.000 1.075 216 K CB 0.179 32.714 32.500 0.058 0.000 0.845 216 K HN 0.127 nan 8.250 nan 0.000 0.529 217 E N 1.462 121.668 120.200 0.010 0.000 2.390 217 E HA 0.042 4.391 4.350 -0.001 0.000 0.261 217 E C -0.197 176.409 176.600 0.010 0.000 1.076 217 E CA 0.041 56.438 56.400 -0.004 0.000 0.905 217 E CB 0.740 30.416 29.700 -0.039 0.000 0.984 217 E HN 0.023 nan 8.360 nan 0.000 0.427 218 E N 2.243 122.446 120.200 0.006 0.000 2.222 218 E HA 0.321 4.670 4.350 -0.001 0.000 0.272 218 E C -2.087 174.502 176.600 -0.018 0.000 0.982 218 E CA -1.961 54.442 56.400 0.005 0.000 0.842 218 E CB 0.977 30.682 29.700 0.009 0.000 1.144 218 E HN 0.342 nan 8.360 nan 0.000 0.397 219 P HA 0.266 nan 4.420 nan 0.000 0.276 219 P C 0.177 177.404 177.300 -0.121 0.000 1.261 219 P CA -0.424 62.631 63.100 -0.074 0.000 0.800 219 P CB 0.625 32.286 31.700 -0.066 0.000 1.066 220 I N -2.177 118.253 120.570 -0.233 0.000 2.764 220 I HA 0.421 4.590 4.170 -0.001 0.000 0.294 220 I C -2.300 173.603 176.117 -0.356 0.000 1.045 220 I CA -2.828 58.244 61.300 -0.379 0.000 1.340 220 I CB 0.652 38.126 38.000 -0.877 0.000 1.436 220 I HN 0.083 nan 8.210 nan 0.000 0.567 221 P HA 0.088 nan 4.420 nan 0.000 0.284 221 P C -0.547 176.647 177.300 -0.176 0.000 1.343 221 P CA -0.275 62.751 63.100 -0.123 0.000 0.826 221 P CB 0.721 32.447 31.700 0.044 0.000 0.956 222 C N 5.632 124.837 119.300 -0.158 0.000 2.518 222 C HA 0.311 4.770 4.460 -0.001 0.000 0.456 222 C C 0.891 176.101 174.990 0.367 0.000 1.016 222 C CA 0.311 59.346 59.018 0.028 0.000 1.210 222 C CB -2.310 25.390 27.740 -0.067 0.000 1.542 222 C HN 0.691 nan 8.230 nan 0.000 0.545 223 T N 0.390 115.212 114.554 0.446 0.000 2.887 223 T HA 0.638 4.987 4.350 -0.001 0.000 0.292 223 T C 0.996 176.069 174.700 0.622 0.000 1.087 223 T CA -0.029 62.361 62.100 0.484 0.000 1.009 223 T CB 1.530 70.612 68.868 0.357 0.000 1.203 223 T HN 0.412 nan 8.240 nan 0.000 0.518 224 A N 0.157 123.238 122.820 0.435 0.000 1.902 224 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 224 A C 2.199 179.935 177.584 0.252 0.000 1.181 224 A CA 1.965 54.135 52.037 0.223 0.000 0.623 224 A CB -1.543 17.530 19.000 0.122 0.000 0.818 224 A HN 1.060 nan 8.150 nan 0.000 0.443 225 H N -2.452 116.746 119.070 0.214 0.000 2.353 225 H HA -0.222 4.333 4.556 -0.001 0.000 0.300 225 H C 2.046 177.466 175.328 0.153 0.000 1.090 225 H CA 2.150 58.297 56.048 0.165 0.000 1.327 225 H CB -0.381 29.464 29.762 0.139 0.000 1.383 225 H HN 0.706 nan 8.280 nan 0.000 0.508 226 W N 1.461 122.755 121.300 -0.010 0.000 2.338 226 W HA -0.204 4.455 4.660 -0.001 0.000 0.304 226 W C 2.244 178.584 176.519 -0.299 0.000 1.212 226 W CA 2.223 59.481 57.345 -0.145 0.000 1.264 226 W CB -0.376 29.034 29.460 -0.082 0.000 1.142 226 W HN 0.353 nan 8.180 nan 0.000 0.512 227 H N -2.373 116.688 119.070 -0.015 0.000 2.403 227 H HA 0.018 4.573 4.556 -0.001 0.000 0.298 227 H C 1.250 176.153 175.328 -0.708 0.000 1.059 227 H CA 2.160 57.933 56.048 -0.458 0.000 1.363 227 H CB -0.394 28.898 29.762 -0.783 0.000 1.410 227 H HN 0.121 nan 8.280 nan 0.000 0.528 228 F N -1.190 118.795 119.950 0.059 0.000 2.746 228 F HA 0.383 4.909 4.527 -0.001 0.000 0.313 228 F C 1.468 177.228 175.800 -0.067 0.000 1.095 228 F CA 0.521 58.525 58.000 0.007 0.000 1.224 228 F CB 0.429 39.327 39.000 -0.169 0.000 1.060 228 F HN 0.273 nan 8.300 nan 0.000 0.584 229 G N 0.609 109.339 108.800 -0.116 0.000 2.725 229 G HA2 0.042 4.001 3.960 -0.001 0.000 0.220 229 G HA3 0.042 4.001 3.960 -0.001 0.000 0.220 229 G C -0.405 174.498 174.900 0.005 0.000 1.357 229 G CA -0.316 44.645 45.100 -0.230 0.000 0.866 229 G HN 0.532 nan 8.290 nan 0.000 0.548 230 Q N 0.000 119.858 119.800 0.097 0.000 2.315 230 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 230 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 230 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481