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 1qr2_1_A 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 0.000 177.519 177.584 -0.109 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 2 G N -0.323 108.387 108.800 -0.151 0.000 2.755 2 G HA2 -0.107 nan 3.960 nan 0.000 0.686 2 G HA3 -0.107 nan 3.960 nan 0.000 0.686 2 G C -1.045 173.704 174.900 -0.251 0.000 1.427 2 G CA -0.596 44.396 45.100 -0.180 0.000 0.873 2 G HN -0.001 8.193 8.290 -0.160 0.000 0.580 3 K N 1.200 121.405 120.400 -0.325 0.000 2.413 3 K HA 0.237 nan 4.320 nan 0.000 0.257 3 K C -1.316 175.199 176.600 -0.141 0.000 0.946 3 K CA -1.535 54.503 56.287 -0.415 0.000 0.823 3 K CB 1.855 33.668 32.500 -1.144 0.000 1.109 3 K HN 0.179 8.258 8.250 -0.285 0.000 0.427 4 K N 3.343 123.726 120.400 -0.028 0.000 2.183 4 K HA 0.628 nan 4.320 nan 0.000 0.274 4 K C -1.039 175.652 176.600 0.152 0.000 1.009 4 K CA -0.562 55.759 56.287 0.058 0.000 0.888 4 K CB 1.540 34.071 32.500 0.050 0.000 1.078 4 K HN 0.412 8.991 8.250 -0.044 -0.355 0.459 5 V N 4.309 124.308 119.914 0.141 0.000 2.531 5 V HA 0.704 nan 4.120 nan 0.000 0.301 5 V C -2.044 174.089 176.094 0.064 0.000 1.034 5 V CA -1.052 61.331 62.300 0.139 0.000 0.865 5 V CB 2.867 34.778 31.823 0.147 0.000 0.995 5 V HN 0.929 9.076 8.190 0.101 0.103 0.424 6 L N 7.628 128.871 121.223 0.033 0.000 2.305 6 L HA 0.848 nan 4.340 nan 0.000 0.284 6 L C -2.257 174.536 176.870 -0.129 0.000 1.013 6 L CA -1.395 53.434 54.840 -0.020 0.000 0.819 6 L CB 3.094 45.165 42.059 0.019 0.000 1.227 6 L HN 0.615 8.872 8.230 0.044 0.000 0.417 7 I N 8.083 128.578 120.570 -0.124 0.000 2.328 7 I HA 0.335 nan 4.170 nan 0.000 0.287 7 I C -1.324 174.667 176.117 -0.210 0.000 1.012 7 I CA -0.942 60.260 61.300 -0.163 0.000 1.195 7 I CB 0.984 38.941 38.000 -0.071 0.000 1.350 7 I HN 0.812 8.976 8.210 -0.076 0.000 0.464 8 V N 8.314 127.991 119.914 -0.395 0.000 2.353 8 V HA 0.294 nan 4.120 nan 0.000 0.264 8 V C -1.430 174.583 176.094 -0.135 0.000 1.049 8 V CA -1.158 60.875 62.300 -0.446 0.000 0.896 8 V CB -1.205 30.071 31.823 -0.912 0.000 1.025 8 V HN 0.917 8.775 8.190 -0.553 0.000 0.475 9 Y N 9.412 129.609 120.300 -0.172 0.000 2.341 9 Y HA 0.580 nan 4.550 nan 0.000 0.337 9 Y C -2.831 173.074 175.900 0.008 0.000 1.014 9 Y CA -2.418 55.657 58.100 -0.041 0.000 1.111 9 Y CB 3.172 41.624 38.460 -0.013 0.000 1.194 9 Y HN 0.793 9.087 8.280 0.023 0.000 0.462 10 A N 8.882 131.515 122.820 -0.311 0.000 2.893 10 A HA 0.377 nan 4.320 nan 0.000 0.333 10 A C -2.445 175.075 177.584 -0.108 0.000 1.152 10 A CA -0.644 51.249 52.037 -0.241 0.000 0.782 10 A CB 0.687 19.587 19.000 -0.167 0.000 1.108 10 A HN 0.369 8.446 8.150 -0.123 0.000 0.469 11 H N 3.394 122.230 119.070 -0.391 0.000 3.038 11 H HA 0.250 nan 4.556 nan 0.000 0.362 11 H C -1.180 173.908 175.328 -0.399 0.000 1.167 11 H CA 0.088 55.927 56.048 -0.349 0.000 1.197 11 H CB 3.326 32.907 29.762 -0.301 0.000 1.840 11 H HN 0.087 8.072 8.280 -0.492 0.000 0.540 12 Q N 1.790 121.222 119.800 -0.613 0.000 2.269 12 Q HA 0.006 nan 4.340 nan 0.000 0.201 12 Q C -0.026 175.979 176.000 0.009 0.000 0.946 12 Q CA 1.731 57.272 55.803 -0.437 0.000 0.877 12 Q CB 0.652 29.024 28.738 -0.610 0.000 0.963 12 Q HN 0.289 7.940 8.270 -1.032 0.000 0.472 13 E N 0.110 120.485 120.200 0.291 0.000 2.113 13 E HA 0.404 nan 4.350 nan 0.000 0.273 13 E C -1.818 174.892 176.600 0.183 0.000 0.924 13 E CA -3.611 52.916 56.400 0.212 0.000 0.764 13 E CB 0.565 30.383 29.700 0.198 0.000 1.104 13 E HN -0.668 8.101 8.360 0.682 0.000 0.406 14 P HA -0.223 nan 4.420 nan 0.000 0.216 14 P C -0.223 177.103 177.300 0.043 0.000 1.150 14 P CA 1.771 64.937 63.100 0.110 0.000 0.837 14 P CB 0.315 32.063 31.700 0.079 0.000 0.786 15 K N -4.821 115.601 120.400 0.036 0.000 2.551 15 K HA -0.071 nan 4.320 nan 0.000 0.192 15 K C -0.019 176.585 176.600 0.006 0.000 1.027 15 K CA 0.109 56.407 56.287 0.017 0.000 1.059 15 K CB -0.251 32.265 32.500 0.027 0.000 0.831 15 K HN -0.362 8.205 8.250 0.052 -0.286 0.508 16 S N -0.083 115.597 115.700 -0.033 0.000 2.632 16 S HA 0.041 nan 4.470 nan 0.000 0.267 16 S C 0.703 175.273 174.600 -0.051 0.000 1.276 16 S CA -0.624 57.523 58.200 -0.090 0.000 0.998 16 S CB 2.049 65.008 63.200 -0.403 0.000 0.953 16 S HN -0.501 7.597 8.310 -0.028 0.195 0.547 17 F N 3.065 122.927 119.950 -0.147 0.000 2.202 17 F HA -0.357 nan 4.527 nan 0.000 0.301 17 F C 0.768 176.493 175.800 -0.125 0.000 1.082 17 F CA 3.818 61.754 58.000 -0.106 0.000 1.313 17 F CB 0.243 39.192 39.000 -0.084 0.000 1.024 17 F HN 0.497 8.889 8.300 0.153 0.000 0.495 18 N N -1.325 117.339 118.700 -0.059 0.000 2.171 18 N HA -0.281 nan 4.740 nan 0.000 0.184 18 N C 2.377 177.891 175.510 0.008 0.000 1.021 18 N CA 3.676 56.694 53.050 -0.055 0.000 0.854 18 N CB -0.426 38.016 38.487 -0.076 0.000 0.994 18 N HN 0.063 8.333 8.380 -0.132 0.030 0.426 19 G N 0.202 108.984 108.800 -0.029 0.000 2.402 19 G HA2 -0.257 nan 3.960 nan 0.000 0.216 19 G HA3 -0.257 nan 3.960 nan 0.000 0.216 19 G C 1.434 176.232 174.900 -0.171 0.000 1.162 19 G CA 1.883 46.940 45.100 -0.072 0.000 0.777 19 G HN -0.414 7.690 8.290 -0.136 0.105 0.539 20 S N 3.294 118.893 115.700 -0.168 0.000 2.368 20 S HA -0.304 nan 4.470 nan 0.000 0.225 20 S C 2.162 176.643 174.600 -0.198 0.000 1.030 20 S CA 4.566 62.652 58.200 -0.190 0.000 0.999 20 S CB -0.229 62.833 63.200 -0.231 0.000 0.844 20 S HN 0.215 8.432 8.310 -0.155 0.000 0.459 21 L N 0.399 121.463 121.223 -0.264 0.000 2.141 21 L HA -0.298 nan 4.340 nan 0.000 0.209 21 L C 1.840 178.755 176.870 0.075 0.000 1.094 21 L CA 2.991 57.758 54.840 -0.122 0.000 0.763 21 L CB -0.543 41.306 42.059 -0.350 0.000 0.908 21 L HN -0.094 7.926 8.230 -0.351 0.000 0.437 22 K N -0.324 120.028 120.400 -0.080 0.000 2.076 22 K HA -0.296 nan 4.320 nan 0.000 0.204 22 K C 2.352 178.868 176.600 -0.139 0.000 1.051 22 K CA 2.979 59.188 56.287 -0.130 0.000 0.949 22 K CB -0.440 31.782 32.500 -0.463 0.000 0.726 22 K HN -0.229 7.827 8.250 -0.150 0.103 0.443 23 N N 0.443 119.044 118.700 -0.166 0.000 2.120 23 N HA -0.232 nan 4.740 nan 0.000 0.188 23 N C 2.560 178.010 175.510 -0.100 0.000 1.024 23 N CA 2.886 55.855 53.050 -0.134 0.000 0.852 23 N CB -0.209 38.203 38.487 -0.124 0.000 1.003 23 N HN 0.081 8.240 8.380 -0.191 0.106 0.424 24 V N 0.055 119.919 119.914 -0.084 0.000 2.427 24 V HA -0.325 nan 4.120 nan 0.000 0.248 24 V C 1.325 177.320 176.094 -0.165 0.000 1.051 24 V CA 4.415 66.654 62.300 -0.102 0.000 1.048 24 V CB -0.947 30.834 31.823 -0.070 0.000 0.666 24 V HN 0.339 8.484 8.190 -0.074 0.000 0.456 25 A N -1.003 121.741 122.820 -0.126 0.000 1.930 25 A HA -0.254 nan 4.320 nan 0.000 0.217 25 A C 2.075 179.572 177.584 -0.146 0.000 1.175 25 A CA 3.492 55.404 52.037 -0.209 0.000 0.627 25 A CB -0.856 18.141 19.000 -0.006 0.000 0.815 25 A HN -0.446 7.621 8.150 -0.003 0.082 0.443 26 V N -0.672 119.183 119.914 -0.099 0.000 2.295 26 V HA -0.546 nan 4.120 nan 0.000 0.246 26 V C 1.988 178.034 176.094 -0.079 0.000 1.049 26 V CA 4.554 66.806 62.300 -0.080 0.000 1.024 26 V CB -1.028 30.747 31.823 -0.080 0.000 0.648 26 V HN 0.044 8.110 8.190 -0.090 0.070 0.447 27 D N -0.827 119.520 120.400 -0.089 0.000 2.120 27 D HA -0.372 nan 4.640 nan 0.000 0.191 27 D C 2.294 178.543 176.300 -0.085 0.000 0.994 27 D CA 3.504 57.456 54.000 -0.080 0.000 0.838 27 D CB -0.789 39.961 40.800 -0.084 0.000 0.976 27 D HN 0.125 8.330 8.370 -0.097 0.107 0.447 28 E N 0.110 120.236 120.200 -0.123 0.000 2.049 28 E HA -0.289 nan 4.350 nan 0.000 0.198 28 E C 2.604 179.151 176.600 -0.088 0.000 1.007 28 E CA 2.631 58.953 56.400 -0.130 0.000 0.809 28 E CB -0.314 29.255 29.700 -0.219 0.000 0.749 28 E HN -0.336 7.934 8.360 -0.150 0.000 0.450 29 L N -2.432 118.736 121.223 -0.090 0.000 2.141 29 L HA -0.327 nan 4.340 nan 0.000 0.209 29 L C 2.146 179.023 176.870 0.012 0.000 1.094 29 L CA 2.636 57.471 54.840 -0.009 0.000 0.763 29 L CB -0.432 41.625 42.059 -0.002 0.000 0.908 29 L HN -0.225 7.925 8.230 -0.133 0.000 0.437 30 S N -1.326 114.363 115.700 -0.018 0.000 2.387 30 S HA -0.225 nan 4.470 nan 0.000 0.226 30 S C 2.634 177.225 174.600 -0.015 0.000 1.026 30 S CA 3.138 61.329 58.200 -0.014 0.000 0.972 30 S CB -0.168 63.017 63.200 -0.025 0.000 0.814 30 S HN 0.178 8.365 8.310 -0.039 0.100 0.477 31 R N 1.947 122.433 120.500 -0.024 0.000 2.096 31 R HA -0.224 nan 4.340 nan 0.000 0.235 31 R C 1.944 178.237 176.300 -0.012 0.000 1.127 31 R CA 2.626 58.713 56.100 -0.023 0.000 0.968 31 R CB -0.106 30.174 30.300 -0.034 0.000 0.861 31 R HN 0.078 8.251 8.270 -0.034 0.077 0.440 32 Q N -3.917 115.885 119.800 0.002 0.000 2.436 32 Q HA -0.098 nan 4.340 nan 0.000 0.209 32 Q C 0.278 176.278 176.000 0.000 0.000 0.965 32 Q CA 0.613 56.428 55.803 0.020 0.000 0.910 32 Q CB 0.474 29.261 28.738 0.083 0.000 0.980 32 Q HN -0.350 7.819 8.270 0.002 0.103 0.491 33 G N -2.282 106.514 108.800 -0.006 0.000 2.157 33 G HA2 -0.368 nan 3.960 nan 0.000 0.239 33 G HA3 -0.368 nan 3.960 nan 0.000 0.239 33 G C 0.102 174.985 174.900 -0.029 0.000 0.982 33 G CA -0.174 44.912 45.100 -0.022 0.000 0.650 33 G HN -0.370 7.715 8.290 -0.003 0.203 0.527 34 C N 0.299 119.597 119.300 -0.005 0.000 2.580 34 C HA 0.218 nan 4.460 nan 0.000 0.371 34 C C 0.692 175.686 174.990 0.006 0.000 1.308 34 C CA -0.109 58.908 59.018 -0.001 0.000 2.428 34 C CB 0.346 28.146 27.740 0.100 0.000 2.529 34 C HN -0.319 7.883 8.230 0.021 0.040 0.657 35 T N 5.563 120.120 114.554 0.005 0.000 2.780 35 T HA 0.160 nan 4.350 nan 0.000 0.294 35 T C -1.519 173.201 174.700 0.034 0.000 0.949 35 T CA 0.931 63.038 62.100 0.012 0.000 1.074 35 T CB 0.487 69.359 68.868 0.007 0.000 0.910 35 T HN 0.438 8.674 8.240 -0.008 0.000 0.501 36 V N 6.368 126.297 119.914 0.024 0.000 2.531 36 V HA 0.600 nan 4.120 nan 0.000 0.301 36 V C -0.646 175.458 176.094 0.016 0.000 1.034 36 V CA -0.670 61.644 62.300 0.023 0.000 0.865 36 V CB 2.082 33.910 31.823 0.009 0.000 0.995 36 V HN 0.407 8.606 8.190 0.015 0.000 0.424 37 T N 8.659 123.225 114.554 0.019 0.000 2.863 37 T HA 0.453 nan 4.350 nan 0.000 0.285 37 T C -2.081 172.619 174.700 0.000 0.000 1.009 37 T CA -0.976 61.136 62.100 0.019 0.000 0.989 37 T CB 2.262 71.154 68.868 0.039 0.000 1.004 37 T HN 0.529 8.783 8.240 0.023 0.000 0.455 38 V N 3.373 123.286 119.914 -0.000 0.000 2.588 38 V HA 0.510 nan 4.120 nan 0.000 0.304 38 V C -0.764 175.336 176.094 0.009 0.000 1.042 38 V CA -1.300 60.992 62.300 -0.014 0.000 0.877 38 V CB 2.517 34.322 31.823 -0.030 0.000 0.996 38 V HN 0.165 8.361 8.190 0.011 0.000 0.425 39 S N 8.009 123.700 115.700 -0.016 0.000 2.474 39 S HA 0.263 nan 4.470 nan 0.000 0.320 39 S C -1.838 172.778 174.600 0.026 0.000 1.067 39 S CA -1.134 57.057 58.200 -0.015 0.000 1.127 39 S CB 0.780 63.919 63.200 -0.103 0.000 0.971 39 S HN 0.747 9.024 8.310 -0.057 0.000 0.472 40 D N 7.693 128.163 120.400 0.116 0.000 2.517 40 D HA 0.168 nan 4.640 nan 0.000 0.220 40 D C 0.804 177.177 176.300 0.121 0.000 1.158 40 D CA -1.931 52.209 54.000 0.235 0.000 0.992 40 D CB -0.399 40.564 40.800 0.272 0.000 1.058 40 D HN 0.473 8.904 8.370 0.102 0.000 0.516 41 L N 2.958 124.174 121.223 -0.012 0.000 2.010 41 L HA -0.571 nan 4.340 nan 0.000 0.219 41 L C 1.585 178.444 176.870 -0.018 0.000 1.077 41 L CA 3.857 58.646 54.840 -0.085 0.000 0.773 41 L CB -0.568 41.317 42.059 -0.289 0.000 0.892 41 L HN -0.284 7.887 8.230 -0.055 0.026 0.436 42 Y N -3.278 117.038 120.300 0.027 0.000 2.145 42 Y HA -0.413 nan 4.550 nan 0.000 0.286 42 Y C 2.393 178.340 175.900 0.078 0.000 1.145 42 Y CA 3.361 61.486 58.100 0.043 0.000 1.148 42 Y CB -1.035 37.418 38.460 -0.012 0.000 0.981 42 Y HN -0.015 8.276 8.280 0.019 0.000 0.507 43 A N -0.998 121.969 122.820 0.246 0.000 1.972 43 A HA -0.255 nan 4.320 nan 0.000 0.219 43 A C 1.322 178.999 177.584 0.156 0.000 1.169 43 A CA 2.545 54.692 52.037 0.183 0.000 0.635 43 A CB -0.676 18.428 19.000 0.172 0.000 0.810 43 A HN -0.630 7.857 8.150 0.260 -0.181 0.446 44 M N -4.959 114.739 119.600 0.163 0.000 2.562 44 M HA -0.105 nan 4.480 nan 0.000 0.257 44 M C -0.712 175.692 176.300 0.172 0.000 1.099 44 M CA 0.777 56.180 55.300 0.171 0.000 1.099 44 M CB 0.534 33.263 32.600 0.214 0.000 1.427 44 M HN -0.411 7.868 8.290 0.166 0.111 0.489 45 N N -3.835 114.963 118.700 0.163 0.000 2.725 45 N HA -0.303 nan 4.740 nan 0.000 0.251 45 N C -0.419 175.170 175.510 0.132 0.000 1.031 45 N CA 1.229 54.360 53.050 0.135 0.000 0.720 45 N CB -1.654 36.894 38.487 0.101 0.000 0.930 45 N HN -0.425 7.835 8.380 0.171 0.222 0.543 46 F N 0.011 119.967 119.950 0.010 0.000 2.608 46 F HA -0.230 nan 4.527 nan 0.000 0.380 46 F C 0.009 175.817 175.800 0.013 0.000 1.083 46 F CA 0.964 58.979 58.000 0.025 0.000 1.266 46 F CB 0.949 39.976 39.000 0.044 0.000 1.076 46 F HN -0.284 8.183 8.300 0.267 -0.007 0.574 47 E N 8.469 128.276 120.200 -0.654 0.000 2.220 47 E HA 0.159 nan 4.350 nan 0.000 0.272 47 E C -1.971 174.400 176.600 -0.381 0.000 1.099 47 E CA -2.848 53.285 56.400 -0.445 0.000 0.907 47 E CB 0.217 29.668 29.700 -0.415 0.000 1.022 47 E HN 0.310 8.081 8.360 -0.981 0.000 0.428 48 P HA 0.045 nan 4.420 nan 0.000 0.234 48 P C -0.675 176.611 177.300 -0.025 0.000 1.175 48 P CA 0.088 63.206 63.100 0.031 0.000 0.801 48 P CB 0.444 32.178 31.700 0.058 0.000 0.891 49 R N 0.046 120.505 120.500 -0.068 0.000 2.347 49 R HA -0.059 nan 4.340 nan 0.000 0.304 49 R C -0.813 175.415 176.300 -0.121 0.000 1.072 49 R CA -0.421 55.627 56.100 -0.085 0.000 0.980 49 R CB 0.167 30.424 30.300 -0.072 0.000 0.986 49 R HN -0.176 8.374 8.270 -0.080 -0.328 0.448 50 A N 5.569 128.259 122.820 -0.218 0.000 2.437 50 A HA 0.117 nan 4.320 nan 0.000 0.303 50 A C -0.881 176.541 177.584 -0.270 0.000 1.324 50 A CA 0.094 51.854 52.037 -0.461 0.000 0.983 50 A CB -0.473 17.897 19.000 -1.050 0.000 1.142 50 A HN 0.399 8.424 8.150 -0.209 0.000 0.541 51 T N 0.120 114.691 114.554 0.029 0.000 2.831 51 T HA 0.335 nan 4.350 nan 0.000 0.287 51 T C -0.418 174.388 174.700 0.176 0.000 1.070 51 T CA -1.892 60.248 62.100 0.068 0.000 1.010 51 T CB 2.495 71.330 68.868 -0.056 0.000 1.264 51 T HN -0.410 8.049 8.240 0.100 -0.159 0.532 52 D N -2.268 117.975 120.400 -0.263 0.000 2.378 52 D HA -0.178 nan 4.640 nan 0.000 0.222 52 D C 1.307 177.565 176.300 -0.070 0.000 0.980 52 D CA 2.245 56.023 54.000 -0.370 0.000 0.907 52 D CB -1.037 39.175 40.800 -0.980 0.000 0.899 52 D HN 0.413 8.519 8.370 -0.439 0.000 0.527 53 K N -1.094 119.279 120.400 -0.044 0.000 2.432 53 K HA -0.133 nan 4.320 nan 0.000 0.196 53 K C 0.808 177.422 176.600 0.023 0.000 1.038 53 K CA 1.907 58.182 56.287 -0.021 0.000 0.986 53 K CB -0.146 32.331 32.500 -0.039 0.000 0.782 53 K HN -0.695 7.454 8.250 -0.060 0.065 0.485 54 D N -2.430 118.024 120.400 0.090 0.000 2.378 54 D HA -0.041 nan 4.640 nan 0.000 0.227 54 D C -0.688 175.650 176.300 0.063 0.000 1.012 54 D CA 1.264 55.323 54.000 0.098 0.000 0.905 54 D CB 0.302 41.230 40.800 0.214 0.000 0.895 54 D HN -0.482 7.806 8.370 0.140 0.166 0.532 55 I N -1.678 118.931 120.570 0.066 0.000 2.465 55 I HA 0.285 nan 4.170 nan 0.000 0.291 55 I C -0.823 175.309 176.117 0.025 0.000 1.014 55 I CA -0.921 60.406 61.300 0.045 0.000 1.093 55 I CB 2.981 41.030 38.000 0.081 0.000 1.267 55 I HN -0.778 7.399 8.210 0.074 0.077 0.431 56 T N 8.322 122.881 114.554 0.007 0.000 2.895 56 T HA 0.351 nan 4.350 nan 0.000 0.283 56 T C -0.928 173.771 174.700 -0.002 0.000 1.014 56 T CA -1.008 61.092 62.100 -0.001 0.000 1.037 56 T CB 1.484 70.347 68.868 -0.009 0.000 1.006 56 T HN 0.861 8.994 8.240 0.001 0.108 0.468 57 G N 3.647 112.446 108.800 -0.003 0.000 2.587 57 G HA2 -0.199 nan 3.960 nan 0.000 0.212 57 G HA3 -0.199 nan 3.960 nan 0.000 0.212 57 G C -1.150 173.753 174.900 0.005 0.000 1.327 57 G CA -0.460 44.638 45.100 -0.003 0.000 0.898 57 G HN 0.026 8.314 8.290 -0.003 0.000 0.551 58 T N -0.982 113.575 114.554 0.005 0.000 2.780 58 T HA 0.128 nan 4.350 nan 0.000 0.294 58 T C 0.833 175.546 174.700 0.023 0.000 0.949 58 T CA -0.446 61.661 62.100 0.013 0.000 1.074 58 T CB 0.368 69.240 68.868 0.007 0.000 0.910 58 T HN -0.061 8.179 8.240 -0.001 0.000 0.501 59 L N 5.271 126.521 121.223 0.045 0.000 2.461 59 L HA 0.143 nan 4.340 nan 0.000 0.272 59 L C 1.358 178.254 176.870 0.042 0.000 1.197 59 L CA -0.057 54.824 54.840 0.068 0.000 0.836 59 L CB 0.770 42.911 42.059 0.136 0.000 1.105 59 L HN 0.326 8.584 8.230 0.046 0.000 0.477 60 S N 3.951 119.666 115.700 0.025 0.000 2.400 60 S HA -0.318 nan 4.470 nan 0.000 0.232 60 S C 0.665 175.276 174.600 0.017 0.000 1.025 60 S CA 1.861 60.066 58.200 0.007 0.000 0.993 60 S CB 0.511 63.704 63.200 -0.011 0.000 0.808 60 S HN 0.497 9.132 8.310 0.021 -0.313 0.478 61 N N -0.193 118.527 118.700 0.034 0.000 2.732 61 N HA 0.339 nan 4.740 nan 0.000 0.247 61 N C -2.020 173.539 175.510 0.082 0.000 1.305 61 N CA -2.120 50.955 53.050 0.042 0.000 0.762 61 N CB 1.016 39.518 38.487 0.024 0.000 1.361 61 N HN -0.465 8.217 8.380 0.045 -0.274 0.545 62 P HA -0.012 nan 4.420 nan 0.000 0.237 62 P C -0.106 177.247 177.300 0.088 0.000 1.178 62 P CA 0.996 64.157 63.100 0.102 0.000 0.766 62 P CB 0.373 32.111 31.700 0.063 0.000 0.876 63 E N -1.395 118.846 120.200 0.068 0.000 2.107 63 E HA -0.060 nan 4.350 nan 0.000 0.191 63 E C 0.211 176.854 176.600 0.071 0.000 0.982 63 E CA 1.225 57.659 56.400 0.055 0.000 0.809 63 E CB 0.599 30.322 29.700 0.038 0.000 0.756 63 E HN -0.370 8.173 8.360 0.060 -0.147 0.459 64 V N -0.139 119.825 119.914 0.084 0.000 2.488 64 V HA 0.126 nan 4.120 nan 0.000 0.293 64 V C -1.542 174.629 176.094 0.128 0.000 1.027 64 V CA -0.822 61.535 62.300 0.093 0.000 0.862 64 V CB 0.848 32.701 31.823 0.051 0.000 1.008 64 V HN -0.796 7.580 8.190 0.078 -0.139 0.428 65 F N 8.563 128.530 119.950 0.028 0.000 2.444 65 F HA 0.025 nan 4.527 nan 0.000 0.360 65 F C -1.191 174.643 175.800 0.057 0.000 1.106 65 F CA 0.115 58.140 58.000 0.041 0.000 1.170 65 F CB 0.331 39.359 39.000 0.047 0.000 1.113 65 F HN 0.183 8.653 8.300 0.284 0.000 0.521 66 N N 9.512 127.829 118.700 -0.639 0.000 2.569 66 N HA 0.155 nan 4.740 nan 0.000 0.254 66 N C -0.508 174.599 175.510 -0.672 0.000 1.004 66 N CA -2.019 50.759 53.050 -0.454 0.000 0.904 66 N CB 0.875 39.235 38.487 -0.213 0.000 1.165 66 N HN 0.179 8.165 8.380 -0.657 0.000 0.513 67 Y N 7.777 127.666 120.300 -0.684 0.000 2.040 67 Y HA -0.499 nan 4.550 nan 0.000 0.275 67 Y C 0.941 176.722 175.900 -0.198 0.000 1.171 67 Y CA 4.175 62.029 58.100 -0.411 0.000 1.123 67 Y CB 0.272 38.689 38.460 -0.071 0.000 0.963 67 Y HN 0.675 8.810 8.280 -0.242 0.000 0.493 68 G N -3.394 105.374 108.800 -0.053 0.000 2.469 68 G HA2 -0.497 nan 3.960 nan 0.000 0.219 68 G HA3 -0.497 nan 3.960 nan 0.000 0.219 68 G C 1.332 176.165 174.900 -0.112 0.000 1.150 68 G CA 2.258 47.322 45.100 -0.061 0.000 0.763 68 G HN 0.217 8.610 8.290 0.080 -0.055 0.561 69 V N 2.263 122.102 119.914 -0.125 0.000 2.323 69 V HA -0.322 nan 4.120 nan 0.000 0.244 69 V C 2.333 178.368 176.094 -0.099 0.000 1.041 69 V CA 3.723 65.982 62.300 -0.067 0.000 1.025 69 V CB -0.363 31.416 31.823 -0.073 0.000 0.656 69 V HN -0.797 7.471 8.190 -0.154 -0.170 0.451 70 E N -1.630 118.437 120.200 -0.223 0.000 2.085 70 E HA -0.364 nan 4.350 nan 0.000 0.194 70 E C 2.666 179.166 176.600 -0.167 0.000 0.994 70 E CA 3.204 59.493 56.400 -0.186 0.000 0.801 70 E CB -0.524 29.035 29.700 -0.234 0.000 0.743 70 E HN 0.410 8.576 8.360 -0.323 0.000 0.453 71 T N -2.508 111.870 114.554 -0.293 0.000 2.737 71 T HA -0.279 nan 4.350 nan 0.000 0.265 71 T C 1.479 176.128 174.700 -0.085 0.000 1.038 71 T CA 4.454 66.400 62.100 -0.257 0.000 1.144 71 T CB -0.776 67.792 68.868 -0.500 0.000 0.866 71 T HN 0.439 8.422 8.240 -0.430 0.000 0.434 72 H N 3.245 122.216 119.070 -0.166 0.000 2.353 72 H HA -0.434 nan 4.556 nan 0.000 0.298 72 H C 1.640 176.958 175.328 -0.017 0.000 1.103 72 H CA 4.065 60.049 56.048 -0.107 0.000 1.293 72 H CB 0.199 29.874 29.762 -0.145 0.000 1.372 72 H HN -0.512 7.743 8.280 -0.042 0.000 0.501 73 E N -0.630 119.441 120.200 -0.216 0.000 2.072 73 E HA -0.305 nan 4.350 nan 0.000 0.191 73 E C 1.940 178.456 176.600 -0.140 0.000 0.985 73 E CA 2.340 58.600 56.400 -0.234 0.000 0.801 73 E CB -0.355 29.274 29.700 -0.118 0.000 0.750 73 E HN -0.081 8.226 8.360 -0.081 0.005 0.452 74 A N -0.854 121.917 122.820 -0.082 0.000 2.019 74 A HA -0.238 nan 4.320 nan 0.000 0.219 74 A C 1.864 179.421 177.584 -0.045 0.000 1.164 74 A CA 2.699 54.703 52.037 -0.054 0.000 0.644 74 A CB -0.962 18.017 19.000 -0.036 0.000 0.805 74 A HN -0.060 7.971 8.150 -0.081 0.070 0.449 75 Y N -0.180 120.043 120.300 -0.129 0.000 2.089 75 Y HA -0.449 nan 4.550 nan 0.000 0.282 75 Y C 2.438 178.282 175.900 -0.093 0.000 1.139 75 Y CA 3.872 61.915 58.100 -0.095 0.000 1.123 75 Y CB 0.142 38.560 38.460 -0.069 0.000 0.980 75 Y HN 0.243 8.440 8.280 0.067 0.123 0.493 76 K N -2.757 117.598 120.400 -0.076 0.000 2.209 76 K HA -0.392 nan 4.320 nan 0.000 0.204 76 K C 1.471 177.974 176.600 -0.162 0.000 1.048 76 K CA 2.753 58.958 56.287 -0.136 0.000 0.940 76 K CB -0.269 32.157 32.500 -0.122 0.000 0.729 76 K HN -0.665 7.586 8.250 0.001 0.000 0.451 77 Q N -4.276 115.437 119.800 -0.145 0.000 2.319 77 Q HA -0.017 nan 4.340 nan 0.000 0.202 77 Q C -0.526 175.401 176.000 -0.121 0.000 0.896 77 Q CA -0.920 54.815 55.803 -0.113 0.000 0.942 77 Q CB 0.350 29.037 28.738 -0.085 0.000 1.083 77 Q HN -0.660 7.387 8.270 -0.135 0.142 0.510 78 R N -2.584 117.812 120.500 -0.173 0.000 3.336 78 R HA -0.319 nan 4.340 nan 0.000 0.260 78 R C 0.043 176.283 176.300 -0.100 0.000 1.032 78 R CA 1.052 57.053 56.100 -0.165 0.000 0.693 78 R CB -2.189 28.026 30.300 -0.142 0.000 1.134 78 R HN -0.117 7.821 8.270 -0.228 0.195 0.433 79 S N -3.669 111.982 115.700 -0.082 0.000 2.749 79 S HA 0.151 nan 4.470 nan 0.000 0.246 79 S C -1.026 173.554 174.600 -0.033 0.000 1.023 79 S CA -0.172 57.998 58.200 -0.049 0.000 1.012 79 S CB 0.926 64.103 63.200 -0.039 0.000 0.942 79 S HN 0.426 8.564 8.310 -0.093 0.117 0.531 80 L N 1.122 122.324 121.223 -0.036 0.000 2.453 80 L HA 0.124 nan 4.340 nan 0.000 0.261 80 L C -0.321 176.542 176.870 -0.013 0.000 1.179 80 L CA -0.611 54.219 54.840 -0.016 0.000 0.813 80 L CB 0.753 42.810 42.059 -0.003 0.000 1.110 80 L HN -0.399 7.796 8.230 -0.057 0.000 0.466 81 A N 1.252 124.071 122.820 -0.003 0.000 2.511 81 A HA 0.050 nan 4.320 nan 0.000 0.242 81 A C 0.904 178.486 177.584 -0.003 0.000 1.069 81 A CA -0.078 51.957 52.037 -0.005 0.000 0.763 81 A CB 0.701 19.696 19.000 -0.007 0.000 1.001 81 A HN 0.079 8.232 8.150 0.006 0.000 0.498 82 S N 3.052 118.753 115.700 0.000 0.000 2.387 82 S HA -0.509 nan 4.470 nan 0.000 0.230 82 S C 1.074 175.696 174.600 0.035 0.000 1.035 82 S CA 3.311 61.518 58.200 0.012 0.000 1.014 82 S CB -0.262 62.946 63.200 0.014 0.000 0.836 82 S HN 0.705 9.013 8.310 -0.002 0.000 0.466 83 D N 0.551 120.975 120.400 0.040 0.000 2.178 83 D HA -0.225 nan 4.640 nan 0.000 0.201 83 D C 1.879 178.272 176.300 0.155 0.000 0.980 83 D CA 2.524 56.584 54.000 0.100 0.000 0.842 83 D CB -1.143 39.682 40.800 0.042 0.000 0.948 83 D HN 0.531 8.900 8.370 0.016 0.010 0.472 84 I N -0.496 120.115 120.570 0.069 0.000 2.277 84 I HA -0.276 nan 4.170 nan 0.000 0.243 84 I C 1.687 177.781 176.117 -0.038 0.000 1.094 84 I CA 3.106 64.425 61.300 0.032 0.000 1.393 84 I CB 0.304 38.299 38.000 -0.008 0.000 1.078 84 I HN -0.433 7.662 8.210 0.029 0.133 0.417 85 T N -0.633 113.904 114.554 -0.029 0.000 2.881 85 T HA -0.361 nan 4.350 nan 0.000 0.270 85 T C 2.107 176.798 174.700 -0.014 0.000 1.068 85 T CA 4.277 66.347 62.100 -0.049 0.000 1.131 85 T CB -1.009 67.839 68.868 -0.033 0.000 0.871 85 T HN -0.125 8.110 8.240 -0.008 0.000 0.479 86 D N 1.958 122.379 120.400 0.035 0.000 2.097 86 D HA -0.185 nan 4.640 nan 0.000 0.197 86 D C 2.170 178.525 176.300 0.091 0.000 0.984 86 D CA 3.548 57.590 54.000 0.070 0.000 0.826 86 D CB -0.551 40.310 40.800 0.101 0.000 0.973 86 D HN 0.278 8.656 8.370 0.046 0.020 0.460 87 E N -1.018 119.247 120.200 0.109 0.000 2.110 87 E HA -0.295 nan 4.350 nan 0.000 0.193 87 E C 2.681 179.334 176.600 0.088 0.000 0.988 87 E CA 2.761 59.259 56.400 0.164 0.000 0.804 87 E CB -0.511 29.295 29.700 0.176 0.000 0.745 87 E HN -0.716 7.712 8.360 0.113 0.000 0.458 88 Q N -0.964 118.767 119.800 -0.114 0.000 2.167 88 Q HA -0.271 nan 4.340 nan 0.000 0.202 88 Q C 2.282 178.332 176.000 0.085 0.000 0.970 88 Q CA 2.985 58.600 55.803 -0.313 0.000 0.855 88 Q CB -0.132 28.083 28.738 -0.871 0.000 0.911 88 Q HN -0.141 7.955 8.270 -0.136 0.093 0.438 89 K N 0.342 120.794 120.400 0.086 0.000 2.026 89 K HA -0.346 nan 4.320 nan 0.000 0.208 89 K C 2.127 178.827 176.600 0.168 0.000 1.048 89 K CA 3.314 59.684 56.287 0.137 0.000 0.929 89 K CB -0.152 32.402 32.500 0.090 0.000 0.713 89 K HN -0.142 8.026 8.250 0.033 0.102 0.439 90 K N -1.172 119.327 120.400 0.165 0.000 2.057 90 K HA -0.326 nan 4.320 nan 0.000 0.207 90 K C 2.685 179.421 176.600 0.226 0.000 1.049 90 K CA 3.113 59.504 56.287 0.173 0.000 0.931 90 K CB -0.082 32.520 32.500 0.170 0.000 0.714 90 K HN -0.582 7.758 8.250 0.149 0.000 0.440 91 V N -0.511 119.592 119.914 0.316 0.000 2.307 91 V HA -0.396 nan 4.120 nan 0.000 0.245 91 V C 1.875 178.177 176.094 0.348 0.000 1.045 91 V CA 4.002 66.549 62.300 0.411 0.000 1.024 91 V CB -0.779 31.398 31.823 0.589 0.000 0.651 91 V HN 0.033 8.337 8.190 0.307 0.070 0.449 92 R N -0.797 119.934 120.500 0.385 0.000 2.091 92 R HA -0.425 nan 4.340 nan 0.000 0.238 92 R C 2.464 178.857 176.300 0.154 0.000 1.136 92 R CA 3.539 59.790 56.100 0.251 0.000 0.959 92 R CB -0.174 30.320 30.300 0.322 0.000 0.856 92 R HN 0.381 8.819 8.270 0.467 0.112 0.437 93 E N -2.265 118.030 120.200 0.158 0.000 2.285 93 E HA -0.222 nan 4.350 nan 0.000 0.194 93 E C -0.401 176.265 176.600 0.110 0.000 0.997 93 E CA 0.921 57.388 56.400 0.111 0.000 0.845 93 E CB 0.021 29.780 29.700 0.098 0.000 0.782 93 E HN -0.430 8.032 8.360 0.187 0.010 0.491 94 A N -1.323 121.585 122.820 0.147 0.000 2.407 94 A HA -0.019 nan 4.320 nan 0.000 0.248 94 A C -0.515 177.168 177.584 0.164 0.000 1.082 94 A CA -0.007 52.122 52.037 0.154 0.000 0.785 94 A CB 1.197 20.303 19.000 0.177 0.000 1.020 94 A HN -0.658 7.481 8.150 0.179 0.119 0.489 95 D N 0.282 120.789 120.400 0.177 0.000 2.324 95 D HA 0.218 nan 4.640 nan 0.000 0.212 95 D C -0.644 175.827 176.300 0.286 0.000 0.984 95 D CA 2.802 56.922 54.000 0.200 0.000 0.885 95 D CB 2.576 43.473 40.800 0.162 0.000 0.996 95 D HN 0.389 8.744 8.370 0.177 0.121 0.505 96 L N -1.306 120.094 121.223 0.296 0.000 2.410 96 L HA 0.587 nan 4.340 nan 0.000 0.270 96 L C -2.829 174.114 176.870 0.122 0.000 0.983 96 L CA -0.465 54.508 54.840 0.223 0.000 0.822 96 L CB 3.314 45.480 42.059 0.178 0.000 1.285 96 L HN -0.490 7.908 8.230 0.280 0.000 0.409 97 V N 7.409 127.346 119.914 0.040 0.000 2.407 97 V HA 0.594 nan 4.120 nan 0.000 0.291 97 V C -1.363 174.523 176.094 -0.347 0.000 1.018 97 V CA -1.312 60.882 62.300 -0.177 0.000 0.842 97 V CB 1.196 32.906 31.823 -0.188 0.000 0.996 97 V HN 0.688 8.920 8.190 0.069 0.000 0.426 98 I N 6.002 126.365 120.570 -0.345 0.000 2.359 98 I HA 0.563 nan 4.170 nan 0.000 0.294 98 I C -1.308 174.568 176.117 -0.402 0.000 0.987 98 I CA -1.213 59.952 61.300 -0.224 0.000 1.225 98 I CB 2.000 39.992 38.000 -0.012 0.000 1.366 98 I HN 0.799 8.831 8.210 -0.296 0.000 0.466 99 F N 6.893 126.828 119.950 -0.026 0.000 2.388 99 F HA 0.437 nan 4.527 nan 0.000 0.358 99 F C -1.769 174.076 175.800 0.074 0.000 1.122 99 F CA -1.493 56.531 58.000 0.039 0.000 1.056 99 F CB 1.227 40.312 39.000 0.142 0.000 1.155 99 F HN 0.730 9.137 8.300 0.178 0.000 0.461 100 Q N 5.602 125.530 119.800 0.213 0.000 2.347 100 Q HA 0.824 nan 4.340 nan 0.000 0.262 100 Q C -1.933 174.174 176.000 0.178 0.000 0.980 100 Q CA -1.829 54.007 55.803 0.056 0.000 0.867 100 Q CB 1.913 30.721 28.738 0.115 0.000 1.242 100 Q HN 0.578 8.967 8.270 0.198 0.000 0.453 101 F N 1.445 121.381 119.950 -0.024 0.000 2.703 101 F HA 0.644 nan 4.527 nan 0.000 0.308 101 F C -3.318 172.440 175.800 -0.070 0.000 1.126 101 F CA -2.601 55.360 58.000 -0.064 0.000 0.959 101 F CB 1.758 40.691 39.000 -0.111 0.000 1.297 101 F HN 0.571 8.477 8.300 -0.656 0.000 0.441 102 P HA 0.349 nan 4.420 nan 0.000 0.281 102 P C -1.839 175.559 177.300 0.164 0.000 1.249 102 P CA -0.674 62.469 63.100 0.071 0.000 0.810 102 P CB 1.116 32.898 31.700 0.138 0.000 1.008 103 L N 1.943 123.237 121.223 0.119 0.000 2.361 103 L HA 0.030 nan 4.340 nan 0.000 0.278 103 L C -0.991 176.050 176.870 0.286 0.000 1.113 103 L CA 0.006 54.925 54.840 0.132 0.000 0.849 103 L CB 0.170 42.154 42.059 -0.125 0.000 1.155 103 L HN 0.142 8.395 8.230 0.039 0.000 0.452 104 Y N 6.918 127.220 120.300 0.003 0.000 2.388 104 Y HA 0.192 nan 4.550 nan 0.000 0.328 104 Y C -0.539 175.397 175.900 0.060 0.000 0.963 104 Y CA -2.173 55.876 58.100 -0.084 0.000 1.240 104 Y CB 0.425 38.878 38.460 -0.013 0.000 1.118 104 Y HN 0.482 8.935 8.280 0.288 0.000 0.484 105 W N 5.438 126.850 121.300 0.188 0.000 6.199 105 W HA -0.367 nan 4.660 nan 0.000 0.416 105 W C -0.990 175.683 176.519 0.257 0.000 1.636 105 W CA 0.132 57.560 57.345 0.138 0.000 1.040 105 W CB -2.018 27.472 29.460 0.050 0.000 2.854 105 W HN 0.474 8.405 8.180 -0.415 0.000 1.467 106 F N -4.123 115.913 119.950 0.144 0.000 3.100 106 F HA -0.436 nan 4.527 nan 0.000 0.284 106 F C -1.303 174.514 175.800 0.029 0.000 0.875 106 F CA 0.897 58.889 58.000 -0.014 0.000 1.039 106 F CB -2.488 36.646 39.000 0.224 0.000 1.111 106 F HN 0.321 9.031 8.300 0.684 0.000 0.575 107 S N -3.107 112.722 115.700 0.215 0.000 2.929 107 S HA 0.199 nan 4.470 nan 0.000 0.311 107 S C -1.922 172.700 174.600 0.036 0.000 1.213 107 S CA -1.253 57.036 58.200 0.149 0.000 0.908 107 S CB 2.566 65.873 63.200 0.179 0.000 1.287 107 S HN -0.682 7.627 8.310 0.233 0.141 0.594 108 V N -2.890 116.928 119.914 -0.159 0.000 2.743 108 V HA 0.583 nan 4.120 nan 0.000 0.301 108 V C -2.144 173.852 176.094 -0.163 0.000 1.057 108 V CA -3.775 58.270 62.300 -0.424 0.000 1.006 108 V CB -0.619 30.749 31.823 -0.758 0.000 1.024 108 V HN 0.204 8.322 8.190 -0.120 0.000 0.473 109 P HA 0.015 nan 4.420 nan 0.000 0.267 109 P C -0.090 177.194 177.300 -0.026 0.000 1.200 109 P CA 0.234 63.248 63.100 -0.143 0.000 0.772 109 P CB 0.627 32.068 31.700 -0.431 0.000 0.855 110 A N 5.423 128.305 122.820 0.103 0.000 1.948 110 A HA -0.304 nan 4.320 nan 0.000 0.220 110 A C 2.042 179.647 177.584 0.034 0.000 1.177 110 A CA 3.139 55.222 52.037 0.076 0.000 0.636 110 A CB -0.331 18.738 19.000 0.114 0.000 0.815 110 A HN 0.633 8.917 8.150 0.223 0.000 0.449 111 I N -2.269 118.287 120.570 -0.022 0.000 2.208 111 I HA -0.367 nan 4.170 nan 0.000 0.245 111 I C 1.105 177.225 176.117 0.005 0.000 1.097 111 I CA 2.730 63.998 61.300 -0.053 0.000 1.363 111 I CB 0.116 37.898 38.000 -0.362 0.000 1.051 111 I HN -0.231 7.954 8.210 -0.025 0.010 0.413 112 L N -0.691 120.474 121.223 -0.097 0.000 2.109 112 L HA -0.263 nan 4.340 nan 0.000 0.207 112 L C 1.564 178.456 176.870 0.037 0.000 1.086 112 L CA 2.697 57.489 54.840 -0.080 0.000 0.760 112 L CB -0.810 41.107 42.059 -0.237 0.000 0.910 112 L HN -0.481 7.565 8.230 -0.157 0.090 0.437 113 K N -0.231 120.166 120.400 -0.005 0.000 2.097 113 K HA -0.273 nan 4.320 nan 0.000 0.206 113 K C 2.496 179.161 176.600 0.108 0.000 1.049 113 K CA 2.607 58.908 56.287 0.022 0.000 0.933 113 K CB -0.768 31.735 32.500 0.005 0.000 0.717 113 K HN 0.112 8.262 8.250 -0.043 0.074 0.442 114 G N -2.402 106.488 108.800 0.151 0.000 2.422 114 G HA2 -0.301 nan 3.960 nan 0.000 0.218 114 G HA3 -0.301 nan 3.960 nan 0.000 0.218 114 G C 0.362 175.488 174.900 0.376 0.000 1.146 114 G CA 1.829 47.056 45.100 0.212 0.000 0.769 114 G HN 0.270 8.445 8.290 0.123 0.189 0.547 115 W N 3.028 124.468 121.300 0.234 0.000 2.354 115 W HA -0.385 nan 4.660 nan 0.000 0.315 115 W C 1.584 178.188 176.519 0.142 0.000 1.206 115 W CA 4.149 61.576 57.345 0.137 0.000 1.290 115 W CB 0.183 29.507 29.460 -0.226 0.000 1.152 115 W HN -0.513 7.822 8.180 0.436 0.107 0.489 116 M N -2.495 117.327 119.600 0.371 0.000 2.117 116 M HA -0.570 nan 4.480 nan 0.000 0.262 116 M C 2.378 178.723 176.300 0.075 0.000 1.065 116 M CA 4.395 59.816 55.300 0.201 0.000 1.114 116 M CB -0.331 32.375 32.600 0.177 0.000 1.361 116 M HN -0.170 8.382 8.290 0.437 0.000 0.408 117 D N -0.973 119.481 120.400 0.090 0.000 2.097 117 D HA -0.248 nan 4.640 nan 0.000 0.195 117 D C 1.784 178.173 176.300 0.148 0.000 0.989 117 D CA 2.899 56.950 54.000 0.086 0.000 0.827 117 D CB -0.425 40.395 40.800 0.032 0.000 0.966 117 D HN 0.234 8.493 8.370 0.117 0.181 0.456 118 R N -1.815 118.763 120.500 0.130 0.000 2.112 118 R HA -0.003 nan 4.340 nan 0.000 0.216 118 R C 2.594 178.904 176.300 0.017 0.000 1.080 118 R CA 1.662 57.862 56.100 0.167 0.000 0.996 118 R CB 0.645 31.041 30.300 0.161 0.000 0.902 118 R HN -0.313 8.031 8.270 0.124 0.000 0.449 119 V N -0.982 118.820 119.914 -0.186 0.000 2.323 119 V HA -0.177 nan 4.120 nan 0.000 0.244 119 V C 1.487 177.421 176.094 -0.267 0.000 1.041 119 V CA 3.706 65.753 62.300 -0.422 0.000 1.025 119 V CB 0.142 31.292 31.823 -1.123 0.000 0.656 119 V HN 0.199 8.161 8.190 -0.207 0.103 0.451 120 L N -0.446 120.711 121.223 -0.109 0.000 2.821 120 L HA -0.007 nan 4.340 nan 0.000 0.239 120 L C 0.089 177.114 176.870 0.258 0.000 1.391 120 L CA -0.692 54.251 54.840 0.172 0.000 1.231 120 L CB -2.379 39.819 42.059 0.231 0.000 1.598 120 L HN -0.331 7.804 8.230 -0.158 0.000 0.428 121 C N -0.588 118.779 119.300 0.111 0.000 2.649 121 C HA 0.114 nan 4.460 nan 0.000 0.377 121 C C -0.560 174.309 174.990 -0.202 0.000 1.321 121 C CA -2.541 56.497 59.018 0.033 0.000 2.368 121 C CB 1.951 29.653 27.740 -0.062 0.000 2.597 121 C HN 0.128 8.276 8.230 0.010 0.088 0.678 122 Q N 3.119 122.649 119.800 -0.451 0.000 2.332 122 Q HA -0.232 nan 4.340 nan 0.000 0.263 122 Q C 0.723 176.465 176.000 -0.429 0.000 0.979 122 Q CA 1.113 56.335 55.803 -0.968 0.000 0.885 122 Q CB 0.498 28.722 28.738 -0.856 0.000 1.218 122 Q HN 0.450 8.585 8.270 -0.225 0.000 0.405 123 G N 4.940 113.476 108.800 -0.440 0.000 2.279 123 G HA2 -0.317 nan 3.960 nan 0.000 0.223 123 G HA3 -0.317 nan 3.960 nan 0.000 0.223 123 G C -1.575 172.948 174.900 -0.627 0.000 1.015 123 G CA 0.444 45.387 45.100 -0.262 0.000 0.621 123 G HN 0.858 8.668 8.290 -0.617 0.110 0.506 124 F N 1.506 120.902 119.950 -0.923 0.000 2.482 124 F HA 0.275 nan 4.527 nan 0.000 0.278 124 F C -0.691 174.936 175.800 -0.289 0.000 0.969 124 F CA 0.670 58.239 58.000 -0.719 0.000 1.223 124 F CB 1.467 40.030 39.000 -0.727 0.000 1.140 124 F HN -0.676 7.179 8.300 -0.570 0.103 0.672 125 A N -2.654 120.096 122.820 -0.116 0.000 2.030 125 A HA 0.088 nan 4.320 nan 0.000 0.215 125 A C -1.452 176.190 177.584 0.097 0.000 1.164 125 A CA 1.349 53.381 52.037 -0.007 0.000 0.697 125 A CB 1.778 20.990 19.000 0.353 0.000 0.827 125 A HN 0.198 8.378 8.150 0.050 0.000 0.457 126 F N -8.913 110.990 119.950 -0.078 0.000 2.817 126 F HA 0.711 nan 4.527 nan 0.000 0.317 126 F C -3.222 172.553 175.800 -0.040 0.000 1.168 126 F CA -1.765 56.198 58.000 -0.062 0.000 0.911 126 F CB 2.064 41.091 39.000 0.046 0.000 1.337 126 F HN -0.893 7.212 8.300 -0.324 0.000 0.464 127 D N -1.380 119.025 120.400 0.009 0.000 2.694 127 D HA 0.119 nan 4.640 nan 0.000 0.260 127 D C -0.378 176.030 176.300 0.180 0.000 1.250 127 D CA -0.565 53.380 54.000 -0.093 0.000 0.763 127 D CB 4.244 44.968 40.800 -0.128 0.000 1.311 127 D HN 0.004 8.521 8.370 0.245 0.000 0.420 128 I N 1.613 122.258 120.570 0.124 0.000 2.113 128 I HA -0.297 nan 4.170 nan 0.000 0.242 128 I C -1.395 174.878 176.117 0.260 0.000 1.057 128 I CA 3.054 64.491 61.300 0.229 0.000 1.314 128 I CB -1.061 37.007 38.000 0.114 0.000 1.022 128 I HN 0.238 8.439 8.210 -0.015 0.000 0.408 129 P HA -0.018 nan 4.420 nan 0.000 0.216 129 P C -0.730 176.501 177.300 -0.115 0.000 1.153 129 P CA 0.731 63.832 63.100 0.001 0.000 0.844 129 P CB 0.139 31.830 31.700 -0.015 0.000 0.787 130 G N -2.241 106.524 108.800 -0.059 0.000 2.468 130 G HA2 0.384 nan 3.960 nan 0.000 0.315 130 G HA3 0.384 nan 3.960 nan 0.000 0.315 130 G C -2.490 172.352 174.900 -0.098 0.000 1.203 130 G CA -0.710 44.294 45.100 -0.161 0.000 0.962 130 G HN -0.747 7.477 8.290 0.018 0.077 0.476 131 F N 0.726 120.500 119.950 -0.293 0.000 2.741 131 F HA 0.697 nan 4.527 nan 0.000 0.313 131 F C -1.356 174.137 175.800 -0.512 0.000 1.153 131 F CA -1.949 55.629 58.000 -0.702 0.000 0.931 131 F CB 1.778 40.002 39.000 -1.294 0.000 1.335 131 F HN -0.321 7.527 8.300 -0.752 0.000 0.460 132 Y N -1.036 119.017 120.300 -0.412 0.000 2.864 132 Y HA -0.622 nan 4.550 nan 0.000 0.468 132 Y C 1.726 177.579 175.900 -0.078 0.000 1.175 132 Y CA 2.464 60.390 58.100 -0.289 0.000 2.601 132 Y CB -1.786 36.514 38.460 -0.266 0.000 1.207 132 Y HN 0.517 8.006 8.280 -1.129 0.114 0.627 133 D N 0.146 120.669 120.400 0.205 0.000 2.265 133 D HA -0.179 nan 4.640 nan 0.000 0.208 133 D C 0.454 176.750 176.300 -0.006 0.000 0.977 133 D CA 2.536 56.621 54.000 0.141 0.000 0.871 133 D CB -0.502 40.367 40.800 0.116 0.000 0.925 133 D HN 0.379 8.879 8.370 0.217 0.000 0.485 134 S N -2.518 113.116 115.700 -0.110 0.000 2.597 134 S HA 0.115 nan 4.470 nan 0.000 0.224 134 S C 0.539 175.037 174.600 -0.170 0.000 0.955 134 S CA -0.316 57.786 58.200 -0.163 0.000 0.933 134 S CB 0.663 63.710 63.200 -0.255 0.000 0.788 134 S HN -0.413 7.698 8.310 -0.151 0.109 0.488 135 G N 1.277 109.984 108.800 -0.155 0.000 2.474 135 G HA2 -0.138 nan 3.960 nan 0.000 0.233 135 G HA3 -0.138 nan 3.960 nan 0.000 0.233 135 G C -0.178 174.627 174.900 -0.157 0.000 1.278 135 G CA -0.098 44.905 45.100 -0.161 0.000 0.861 135 G HN -0.164 7.873 8.290 -0.111 0.186 0.567 136 L N 3.072 124.197 121.223 -0.163 0.000 2.362 136 L HA -0.278 nan 4.340 nan 0.000 0.219 136 L C 1.019 177.712 176.870 -0.294 0.000 1.134 136 L CA 2.360 57.070 54.840 -0.217 0.000 0.807 136 L CB -0.122 41.785 42.059 -0.254 0.000 0.927 136 L HN -0.074 8.085 8.230 -0.118 0.000 0.447 137 L N -4.181 116.835 121.223 -0.345 0.000 2.791 137 L HA 0.236 nan 4.340 nan 0.000 0.239 137 L C -0.635 175.998 176.870 -0.396 0.000 1.203 137 L CA -1.364 53.193 54.840 -0.471 0.000 1.002 137 L CB -0.995 40.593 42.059 -0.784 0.000 1.295 137 L HN 0.084 8.087 8.230 -0.299 0.048 0.504 138 Q N -0.686 118.974 119.800 -0.234 0.000 2.274 138 Q HA -0.258 nan 4.340 nan 0.000 0.280 138 Q C 0.663 176.606 176.000 -0.095 0.000 1.047 138 Q CA 1.113 56.836 55.803 -0.133 0.000 0.907 138 Q CB -0.386 28.300 28.738 -0.087 0.000 1.171 138 Q HN -0.424 7.629 8.270 -0.213 0.089 0.381 139 G N 5.536 114.310 108.800 -0.043 0.000 2.481 139 G HA2 -0.350 nan 3.960 nan 0.000 0.200 139 G HA3 -0.350 nan 3.960 nan 0.000 0.200 139 G C -0.927 174.001 174.900 0.047 0.000 1.012 139 G CA -0.327 44.772 45.100 -0.003 0.000 0.676 139 G HN 0.287 8.562 8.290 -0.024 0.000 0.488 140 K N 0.417 120.841 120.400 0.040 0.000 2.138 140 K HA 0.427 nan 4.320 nan 0.000 0.251 140 K C -1.012 175.785 176.600 0.329 0.000 1.015 140 K CA -0.395 56.001 56.287 0.181 0.000 0.917 140 K CB 1.243 33.853 32.500 0.183 0.000 1.021 140 K HN -0.636 7.508 8.250 -0.065 0.066 0.485 141 L N -1.469 119.966 121.223 0.353 0.000 2.334 141 L HA 0.894 nan 4.340 nan 0.000 0.273 141 L C -1.597 175.415 176.870 0.238 0.000 1.013 141 L CA -1.385 53.615 54.840 0.267 0.000 0.816 141 L CB 2.403 44.553 42.059 0.152 0.000 1.278 141 L HN 0.389 8.818 8.230 0.333 0.000 0.431 142 A N 1.055 123.926 122.820 0.086 0.000 2.414 142 A HA 1.052 nan 4.320 nan 0.000 0.306 142 A C -3.042 174.540 177.584 -0.003 0.000 1.054 142 A CA -1.504 50.470 52.037 -0.104 0.000 0.724 142 A CB 3.500 22.252 19.000 -0.413 0.000 1.267 142 A HN 0.847 9.057 8.150 0.100 0.000 0.418 143 L N 0.808 122.063 121.223 0.053 0.000 2.482 143 L HA 0.651 nan 4.340 nan 0.000 0.263 143 L C -2.607 174.355 176.870 0.153 0.000 0.957 143 L CA -0.881 54.000 54.840 0.068 0.000 0.836 143 L CB 3.841 45.931 42.059 0.052 0.000 1.324 143 L HN 0.259 8.531 8.230 0.070 0.000 0.406 144 L N 5.060 126.341 121.223 0.098 0.000 2.276 144 L HA 0.482 nan 4.340 nan 0.000 0.286 144 L C -1.270 175.493 176.870 -0.179 0.000 1.024 144 L CA -1.029 53.876 54.840 0.109 0.000 0.826 144 L CB 0.694 42.865 42.059 0.186 0.000 1.211 144 L HN 0.593 8.851 8.230 0.048 0.000 0.422 145 S N 4.945 120.437 115.700 -0.347 0.000 2.434 145 S HA 0.529 nan 4.470 nan 0.000 0.318 145 S C -2.266 171.856 174.600 -0.797 0.000 1.062 145 S CA -0.687 57.144 58.200 -0.616 0.000 1.116 145 S CB 0.544 63.262 63.200 -0.803 0.000 0.977 145 S HN 0.758 8.842 8.310 -0.203 0.104 0.480 146 V N 7.026 126.476 119.914 -0.773 0.000 2.715 146 V HA 0.761 nan 4.120 nan 0.000 0.310 146 V C -2.284 173.507 176.094 -0.505 0.000 1.054 146 V CA -2.684 59.102 62.300 -0.857 0.000 0.928 146 V CB 4.490 35.863 31.823 -0.750 0.000 1.007 146 V HN 0.453 8.288 8.190 -0.593 0.000 0.437 147 T N 5.352 119.693 114.554 -0.356 0.000 2.855 147 T HA 0.695 nan 4.350 nan 0.000 0.281 147 T C -1.298 173.288 174.700 -0.191 0.000 1.007 147 T CA -2.660 59.307 62.100 -0.221 0.000 1.009 147 T CB 1.928 70.761 68.868 -0.058 0.000 0.983 147 T HN -0.002 8.026 8.240 -0.353 0.000 0.455 148 T N -1.019 113.423 114.554 -0.186 0.000 2.912 148 T HA 0.522 nan 4.350 nan 0.000 0.288 148 T C 0.520 175.241 174.700 0.035 0.000 1.030 148 T CA -1.634 60.418 62.100 -0.080 0.000 1.020 148 T CB 2.543 71.352 68.868 -0.100 0.000 1.056 148 T HN -0.273 7.838 8.240 -0.214 0.000 0.480 149 G N -0.342 108.515 108.800 0.094 0.000 2.426 149 G HA2 0.044 nan 3.960 nan 0.000 0.214 149 G HA3 0.044 nan 3.960 nan 0.000 0.214 149 G C -0.165 174.824 174.900 0.149 0.000 1.156 149 G CA 0.231 45.380 45.100 0.080 0.000 0.802 149 G HN 0.453 8.806 8.290 0.105 0.000 0.534 150 G N 1.309 110.290 108.800 0.303 0.000 2.527 150 G HA2 0.066 nan 3.960 nan 0.000 0.248 150 G HA3 0.066 nan 3.960 nan 0.000 0.248 150 G C -1.413 173.711 174.900 0.373 0.000 1.231 150 G CA -0.917 44.377 45.100 0.322 0.000 0.838 150 G HN -0.336 8.189 8.290 0.391 0.000 0.570 151 T N -2.913 111.757 114.554 0.193 0.000 2.849 151 T HA 0.089 nan 4.350 nan 0.000 0.284 151 T C 1.145 175.860 174.700 0.024 0.000 1.004 151 T CA -1.685 60.486 62.100 0.119 0.000 1.021 151 T CB 2.159 71.038 68.868 0.017 0.000 1.013 151 T HN -0.460 7.841 8.240 0.103 0.000 0.527 152 A N 0.184 122.828 122.820 -0.294 0.000 1.917 152 A HA -0.203 nan 4.320 nan 0.000 0.219 152 A C 2.319 179.667 177.584 -0.394 0.000 1.182 152 A CA 3.053 54.584 52.037 -0.843 0.000 0.633 152 A CB -0.571 17.964 19.000 -0.774 0.000 0.819 152 A HN 0.482 8.526 8.150 -0.176 0.000 0.448 153 E N -1.675 118.404 120.200 -0.201 0.000 2.153 153 E HA -0.181 nan 4.350 nan 0.000 0.194 153 E C 1.578 178.112 176.600 -0.110 0.000 0.988 153 E CA 2.251 58.570 56.400 -0.134 0.000 0.811 153 E CB -0.546 29.099 29.700 -0.092 0.000 0.746 153 E HN 0.186 8.444 8.360 -0.169 0.000 0.466 154 M N -1.902 117.632 119.600 -0.111 0.000 2.213 154 M HA -0.309 nan 4.480 nan 0.000 0.263 154 M C 1.352 177.495 176.300 -0.261 0.000 1.062 154 M CA 3.787 58.985 55.300 -0.171 0.000 1.105 154 M CB 0.477 32.952 32.600 -0.209 0.000 1.385 154 M HN -0.755 7.393 8.290 -0.090 0.088 0.417 155 Y N -3.359 116.907 120.300 -0.057 0.000 2.775 155 Y HA 0.039 nan 4.550 nan 0.000 0.349 155 Y C -1.398 174.425 175.900 -0.129 0.000 1.094 155 Y CA -0.944 57.134 58.100 -0.036 0.000 1.467 155 Y CB -1.978 36.535 38.460 0.088 0.000 1.272 155 Y HN -0.763 7.373 8.280 -0.014 0.136 0.515 156 T N -7.350 107.177 114.554 -0.044 0.000 2.952 156 T HA 0.297 nan 4.350 nan 0.000 0.286 156 T C 1.151 175.813 174.700 -0.062 0.000 1.024 156 T CA -2.836 59.215 62.100 -0.081 0.000 1.029 156 T CB 2.767 71.585 68.868 -0.082 0.000 1.094 156 T HN -0.979 7.130 8.240 -0.062 0.095 0.515 157 K N 1.024 121.379 120.400 -0.075 0.000 2.160 157 K HA -0.270 nan 4.320 nan 0.000 0.206 157 K C 0.790 177.432 176.600 0.070 0.000 1.047 157 K CA 3.160 59.450 56.287 0.006 0.000 0.930 157 K CB -0.247 32.263 32.500 0.016 0.000 0.720 157 K HN 0.492 8.683 8.250 -0.099 0.000 0.450 158 T N -6.748 107.821 114.554 0.025 0.000 3.214 158 T HA 0.286 nan 4.350 nan 0.000 0.264 158 T C 0.258 174.967 174.700 0.014 0.000 1.012 158 T CA -1.305 60.812 62.100 0.028 0.000 0.901 158 T CB -0.900 67.975 68.868 0.012 0.000 1.070 158 T HN -0.490 7.730 8.240 -0.004 0.018 0.561 159 G N 1.585 110.390 108.800 0.008 0.000 2.502 159 G HA2 0.159 nan 3.960 nan 0.000 0.305 159 G HA3 0.159 nan 3.960 nan 0.000 0.305 159 G C 0.360 175.264 174.900 0.006 0.000 1.190 159 G CA -1.749 43.340 45.100 -0.018 0.000 0.933 159 G HN -0.443 7.661 8.290 0.017 0.197 0.503 160 V N -5.684 114.222 119.914 -0.015 0.000 2.332 160 V HA -0.289 nan 4.120 nan 0.000 0.248 160 V C 0.803 176.937 176.094 0.067 0.000 1.055 160 V CA 2.600 64.910 62.300 0.016 0.000 1.038 160 V CB -0.405 31.418 31.823 -0.000 0.000 0.651 160 V HN 0.121 8.288 8.190 -0.038 0.000 0.450 161 N N -1.028 117.675 118.700 0.005 0.000 2.463 161 N HA 0.071 nan 4.740 nan 0.000 0.181 161 N C 0.451 176.116 175.510 0.258 0.000 1.078 161 N CA -0.105 53.031 53.050 0.144 0.000 0.902 161 N CB 0.442 38.686 38.487 -0.405 0.000 0.970 161 N HN -0.326 7.972 8.380 -0.116 0.012 0.451 162 G N -0.529 108.365 108.800 0.157 0.000 2.795 162 G HA2 -0.348 nan 3.960 nan 0.000 0.664 162 G HA3 -0.348 nan 3.960 nan 0.000 0.664 162 G C -1.847 173.091 174.900 0.064 0.000 1.381 162 G CA -0.675 44.569 45.100 0.240 0.000 0.853 162 G HN -0.865 7.296 8.290 0.065 0.167 0.545 163 D N -0.073 120.134 120.400 -0.321 0.000 2.455 163 D HA -0.076 nan 4.640 nan 0.000 0.241 163 D C 1.901 177.958 176.300 -0.406 0.000 1.138 163 D CA 0.150 53.825 54.000 -0.543 0.000 0.877 163 D CB 0.953 41.139 40.800 -1.024 0.000 1.187 163 D HN 0.008 8.153 8.370 -0.375 0.000 0.451 164 S N 5.477 121.045 115.700 -0.220 0.000 2.419 164 S HA -0.407 nan 4.470 nan 0.000 0.235 164 S C 1.786 175.876 174.600 -0.851 0.000 1.019 164 S CA 3.313 61.206 58.200 -0.512 0.000 0.982 164 S CB -0.055 62.991 63.200 -0.256 0.000 0.789 164 S HN 0.102 8.344 8.310 -0.113 0.000 0.490 165 R N 1.049 121.247 120.500 -0.504 0.000 2.237 165 R HA -0.207 nan 4.340 nan 0.000 0.219 165 R C 2.080 178.444 176.300 0.108 0.000 1.080 165 R CA 2.550 58.498 56.100 -0.255 0.000 0.995 165 R CB -0.642 29.402 30.300 -0.426 0.000 0.875 165 R HN -0.156 8.118 8.270 -0.502 -0.306 0.462 166 Y N -1.786 118.557 120.300 0.072 0.000 2.163 166 Y HA -0.296 nan 4.550 nan 0.000 0.288 166 Y C 2.618 178.776 175.900 0.429 0.000 1.136 166 Y CA 1.008 59.339 58.100 0.385 0.000 1.147 166 Y CB -0.667 38.008 38.460 0.357 0.000 0.987 166 Y HN -0.160 7.807 8.280 -0.252 0.163 0.509 167 F N -2.282 117.949 119.950 0.468 0.000 2.407 167 F HA -0.039 nan 4.527 nan 0.000 0.299 167 F C 0.814 176.832 175.800 0.363 0.000 1.097 167 F CA 0.693 58.926 58.000 0.388 0.000 1.422 167 F CB -1.251 37.866 39.000 0.196 0.000 1.067 167 F HN -0.895 7.455 8.300 0.083 0.000 0.539 168 L N -2.018 119.355 121.223 0.251 0.000 2.201 168 L HA -0.332 nan 4.340 nan 0.000 0.212 168 L C 1.545 178.654 176.870 0.397 0.000 1.105 168 L CA 1.962 57.013 54.840 0.352 0.000 0.775 168 L CB -0.637 41.588 42.059 0.277 0.000 0.913 168 L HN -0.662 7.354 8.230 -0.158 0.119 0.440 169 W N 0.258 121.652 121.300 0.157 0.000 2.301 169 W HA -0.326 nan 4.660 nan 0.000 0.325 169 W C -1.896 174.690 176.519 0.111 0.000 1.250 169 W CA 4.804 62.104 57.345 -0.075 0.000 1.261 169 W CB -2.563 26.978 29.460 0.134 0.000 1.157 169 W HN -0.784 7.711 8.180 0.587 0.037 0.473 170 P HA -0.222 nan 4.420 nan 0.000 0.220 170 P C 1.158 178.444 177.300 -0.023 0.000 1.148 170 P CA 3.186 66.306 63.100 0.034 0.000 0.803 170 P CB -0.356 31.446 31.700 0.170 0.000 0.782 171 L N -2.688 118.571 121.223 0.059 0.000 2.013 171 L HA -0.344 nan 4.340 nan 0.000 0.204 171 L C 2.137 179.001 176.870 -0.011 0.000 1.081 171 L CA 3.415 58.259 54.840 0.007 0.000 0.751 171 L CB -0.554 41.552 42.059 0.078 0.000 0.901 171 L HN -0.877 7.427 8.230 0.163 0.024 0.440 172 Q N -2.754 117.089 119.800 0.071 0.000 2.020 172 Q HA -0.414 nan 4.340 nan 0.000 0.202 172 Q C 2.575 178.631 176.000 0.093 0.000 0.982 172 Q CA 3.649 59.512 55.803 0.100 0.000 0.838 172 Q CB 0.047 28.919 28.738 0.222 0.000 0.899 172 Q HN 0.324 8.679 8.270 0.141 0.000 0.423 173 H N -0.036 118.940 119.070 -0.157 0.000 2.329 173 H HA -0.116 nan 4.556 nan 0.000 0.306 173 H C 2.352 177.564 175.328 -0.193 0.000 1.062 173 H CA 2.929 58.824 56.048 -0.256 0.000 1.364 173 H CB 0.436 29.590 29.762 -1.014 0.000 1.409 173 H HN -0.370 7.850 8.280 -0.100 0.000 0.519 174 G N -2.855 105.739 108.800 -0.343 0.000 2.432 174 G HA2 -0.336 nan 3.960 nan 0.000 0.219 174 G HA3 -0.336 nan 3.960 nan 0.000 0.219 174 G C 0.639 175.369 174.900 -0.282 0.000 1.135 174 G CA 2.044 46.967 45.100 -0.297 0.000 0.767 174 G HN 0.060 8.090 8.290 -0.435 0.000 0.550 175 T N 3.193 117.653 114.554 -0.156 0.000 3.146 175 T HA 0.156 nan 4.350 nan 0.000 0.235 175 T C 2.051 176.804 174.700 0.089 0.000 0.985 175 T CA 1.786 63.838 62.100 -0.079 0.000 1.265 175 T CB 0.256 69.074 68.868 -0.082 0.000 0.946 175 T HN -0.739 7.407 8.240 -0.131 0.015 0.418 176 L N 1.571 122.856 121.223 0.104 0.000 1.955 176 L HA -0.503 nan 4.340 nan 0.000 0.213 176 L C 1.653 178.761 176.870 0.396 0.000 1.072 176 L CA 4.038 59.037 54.840 0.265 0.000 0.755 176 L CB -0.337 41.773 42.059 0.085 0.000 0.888 176 L HN -0.012 8.228 8.230 0.018 0.000 0.432 177 H N -0.886 118.271 119.070 0.145 0.000 2.422 177 H HA -0.369 nan 4.556 nan 0.000 0.298 177 H C 2.799 178.174 175.328 0.078 0.000 1.098 177 H CA 2.676 58.807 56.048 0.139 0.000 1.315 177 H CB 0.331 30.154 29.762 0.102 0.000 1.382 177 H HN 0.293 8.625 8.280 0.267 0.109 0.523 178 F N 0.360 120.200 119.950 -0.183 0.000 2.216 178 F HA -0.239 nan 4.527 nan 0.000 0.300 178 F C 0.909 176.574 175.800 -0.226 0.000 1.085 178 F CA 3.422 61.054 58.000 -0.614 0.000 1.326 178 F CB 0.171 38.690 39.000 -0.802 0.000 1.027 178 F HN -0.480 7.857 8.300 0.097 0.021 0.497 179 C N -2.534 116.821 119.300 0.092 0.000 2.576 179 C HA 0.049 nan 4.460 nan 0.000 0.267 179 C C -0.074 174.868 174.990 -0.081 0.000 1.364 179 C CA 0.543 59.607 59.018 0.075 0.000 1.723 179 C CB -1.795 26.098 27.740 0.256 0.000 1.778 179 C HN -0.222 8.029 8.230 0.239 0.122 0.572 180 G N -2.519 106.273 108.800 -0.013 0.000 2.195 180 G HA2 -0.369 nan 3.960 nan 0.000 0.224 180 G HA3 -0.369 nan 3.960 nan 0.000 0.224 180 G C -0.817 174.082 174.900 -0.001 0.000 0.990 180 G CA -0.022 45.054 45.100 -0.038 0.000 0.639 180 G HN -0.326 7.817 8.290 0.075 0.192 0.514 181 F N 0.980 120.988 119.950 0.095 0.000 2.553 181 F HA -0.208 nan 4.527 nan 0.000 0.356 181 F C -0.179 175.641 175.800 0.032 0.000 1.142 181 F CA 1.617 59.669 58.000 0.087 0.000 1.322 181 F CB 0.438 39.519 39.000 0.134 0.000 1.126 181 F HN -0.739 7.646 8.300 0.243 0.061 0.599 182 K N 3.417 123.976 120.400 0.266 0.000 2.211 182 K HA 0.256 nan 4.320 nan 0.000 0.275 182 K C -1.626 175.026 176.600 0.088 0.000 1.024 182 K CA -1.128 55.214 56.287 0.092 0.000 0.887 182 K CB 0.697 33.241 32.500 0.075 0.000 1.084 182 K HN 0.504 8.969 8.250 0.358 0.000 0.463 183 V N 4.757 124.658 119.914 -0.020 0.000 2.407 183 V HA 0.526 nan 4.120 nan 0.000 0.278 183 V C -0.921 175.113 176.094 -0.101 0.000 1.037 183 V CA -0.902 61.367 62.300 -0.051 0.000 0.900 183 V CB 0.337 32.103 31.823 -0.093 0.000 0.983 183 V HN 0.423 8.557 8.190 -0.093 0.000 0.459 184 L N 4.938 126.123 121.223 -0.064 0.000 2.399 184 L HA 0.401 nan 4.340 nan 0.000 0.265 184 L C -0.528 176.292 176.870 -0.083 0.000 1.089 184 L CA -1.214 53.585 54.840 -0.069 0.000 0.802 184 L CB 1.184 43.219 42.059 -0.040 0.000 1.180 184 L HN 0.601 8.811 8.230 -0.033 0.000 0.454 185 A N 0.723 123.503 122.820 -0.066 0.000 2.584 185 A HA -0.067 nan 4.320 nan 0.000 0.239 185 A C -1.508 176.075 177.584 -0.003 0.000 1.043 185 A CA -1.240 50.783 52.037 -0.023 0.000 0.756 185 A CB -1.012 18.013 19.000 0.042 0.000 0.963 185 A HN 0.520 8.637 8.150 -0.055 0.000 0.511 186 P HA 0.105 nan 4.420 nan 0.000 0.274 186 P C -1.827 175.431 177.300 -0.069 0.000 1.231 186 P CA -0.602 62.483 63.100 -0.025 0.000 0.790 186 P CB 0.624 32.328 31.700 0.007 0.000 0.951 187 Q N 1.654 121.345 119.800 -0.182 0.000 2.347 187 Q HA 0.312 nan 4.340 nan 0.000 0.262 187 Q C -1.609 174.176 176.000 -0.357 0.000 0.980 187 Q CA -1.007 54.639 55.803 -0.262 0.000 0.867 187 Q CB 1.489 29.921 28.738 -0.511 0.000 1.242 187 Q HN 0.289 8.425 8.270 -0.223 0.000 0.453 188 I N 6.681 127.048 120.570 -0.337 0.000 2.411 188 I HA 0.250 nan 4.170 nan 0.000 0.284 188 I C -0.602 175.174 176.117 -0.569 0.000 1.012 188 I CA -1.295 59.675 61.300 -0.550 0.000 1.119 188 I CB 1.519 39.063 38.000 -0.759 0.000 1.261 188 I HN 0.401 8.471 8.210 -0.233 0.000 0.448 189 S N 8.041 123.489 115.700 -0.421 0.000 2.955 189 S HA 0.215 nan 4.470 nan 0.000 0.294 189 S C -0.740 173.702 174.600 -0.262 0.000 1.198 189 S CA -0.987 57.097 58.200 -0.194 0.000 1.008 189 S CB -0.920 62.349 63.200 0.115 0.000 1.279 189 S HN 0.264 8.329 8.310 -0.409 0.000 0.508 190 F N 3.790 123.694 119.950 -0.077 0.000 2.572 190 F HA -0.343 nan 4.527 nan 0.000 0.370 190 F C 0.554 176.296 175.800 -0.098 0.000 1.103 190 F CA 1.305 59.265 58.000 -0.068 0.000 1.286 190 F CB 0.096 39.086 39.000 -0.016 0.000 1.105 190 F HN -0.441 7.811 8.300 -0.080 0.000 0.583 191 A N 3.371 126.259 122.820 0.112 0.000 2.311 191 A HA -0.331 nan 4.320 nan 0.000 0.284 191 A C -1.258 176.248 177.584 -0.129 0.000 1.409 191 A CA 0.073 52.115 52.037 0.009 0.000 0.764 191 A CB -1.880 17.156 19.000 0.060 0.000 1.095 191 A HN 0.273 8.526 8.150 0.172 0.000 0.369 192 P HA -0.257 nan 4.420 nan 0.000 0.216 192 P C 1.195 178.300 177.300 -0.325 0.000 1.153 192 P CA 2.208 64.965 63.100 -0.572 0.000 0.848 192 P CB 0.131 31.075 31.700 -1.260 0.000 0.787 193 E N -2.961 117.115 120.200 -0.206 0.000 2.265 193 E HA -0.212 nan 4.350 nan 0.000 0.196 193 E C 1.860 178.419 176.600 -0.068 0.000 0.996 193 E CA 2.292 58.630 56.400 -0.103 0.000 0.832 193 E CB -0.683 28.984 29.700 -0.055 0.000 0.756 193 E HN 0.444 8.685 8.360 -0.198 0.000 0.491 194 I N -2.752 117.777 120.570 -0.068 0.000 3.462 194 I HA -0.067 nan 4.170 nan 0.000 0.290 194 I C 0.001 176.094 176.117 -0.039 0.000 1.236 194 I CA -0.124 61.153 61.300 -0.038 0.000 1.418 194 I CB 0.616 38.604 38.000 -0.020 0.000 1.102 194 I HN -0.686 7.314 8.210 -0.087 0.158 0.441 195 A N 0.292 123.074 122.820 -0.063 0.000 2.346 195 A HA 0.144 nan 4.320 nan 0.000 0.252 195 A C -1.540 176.026 177.584 -0.029 0.000 1.089 195 A CA -0.559 51.450 52.037 -0.048 0.000 0.797 195 A CB 1.096 20.053 19.000 -0.073 0.000 1.047 195 A HN -0.496 7.468 8.150 -0.100 0.125 0.494 196 S N -1.375 114.319 115.700 -0.009 0.000 2.652 196 S HA 0.219 nan 4.470 nan 0.000 0.270 196 S C 1.220 175.829 174.600 0.016 0.000 1.243 196 S CA -1.358 56.844 58.200 0.003 0.000 0.999 196 S CB 1.427 64.631 63.200 0.008 0.000 0.973 196 S HN -0.030 8.564 8.310 -0.006 -0.288 0.544 197 E N 3.065 123.279 120.200 0.023 0.000 2.118 197 E HA -0.306 nan 4.350 nan 0.000 0.195 197 E C 2.286 178.914 176.600 0.048 0.000 0.992 197 E CA 3.168 59.592 56.400 0.039 0.000 0.804 197 E CB -0.778 28.942 29.700 0.033 0.000 0.741 197 E HN 0.855 9.226 8.360 0.018 0.000 0.458 198 E N -1.116 119.106 120.200 0.036 0.000 2.051 198 E HA -0.260 nan 4.350 nan 0.000 0.192 198 E C 2.559 179.188 176.600 0.048 0.000 0.991 198 E CA 3.275 59.697 56.400 0.037 0.000 0.799 198 E CB -0.716 28.999 29.700 0.026 0.000 0.748 198 E HN 0.473 8.831 8.360 0.027 0.019 0.449 199 E N -0.494 119.731 120.200 0.042 0.000 2.077 199 E HA -0.356 nan 4.350 nan 0.000 0.193 199 E C 2.737 179.387 176.600 0.083 0.000 0.989 199 E CA 2.785 59.214 56.400 0.048 0.000 0.800 199 E CB -0.206 29.509 29.700 0.024 0.000 0.746 199 E HN -0.592 7.714 8.360 0.031 0.072 0.452 200 R N -1.076 119.481 120.500 0.096 0.000 2.073 200 R HA -0.338 nan 4.340 nan 0.000 0.234 200 R C 2.472 178.938 176.300 0.277 0.000 1.134 200 R CA 3.374 59.611 56.100 0.228 0.000 0.952 200 R CB -0.167 30.265 30.300 0.221 0.000 0.850 200 R HN 0.157 8.465 8.270 0.064 0.000 0.433 201 K N -1.274 119.219 120.400 0.155 0.000 2.063 201 K HA -0.265 nan 4.320 nan 0.000 0.208 201 K C 2.519 179.176 176.600 0.096 0.000 1.048 201 K CA 2.315 58.664 56.287 0.103 0.000 0.928 201 K CB -0.896 31.642 32.500 0.064 0.000 0.713 201 K HN -0.130 8.193 8.250 0.121 0.000 0.442 202 G N -2.424 106.433 108.800 0.095 0.000 2.462 202 G HA2 -0.270 nan 3.960 nan 0.000 0.220 202 G HA3 -0.270 nan 3.960 nan 0.000 0.220 202 G C 1.167 176.135 174.900 0.112 0.000 1.121 202 G CA 2.262 47.413 45.100 0.084 0.000 0.758 202 G HN 0.078 8.354 8.290 0.091 0.068 0.559 203 M N 1.120 120.821 119.600 0.169 0.000 2.134 203 M HA -0.215 nan 4.480 nan 0.000 0.262 203 M C 2.232 178.636 176.300 0.173 0.000 1.076 203 M CA 3.568 59.002 55.300 0.223 0.000 1.143 203 M CB 0.079 32.937 32.600 0.430 0.000 1.346 203 M HN -0.751 7.497 8.290 0.189 0.156 0.421 204 V N -4.303 115.674 119.914 0.104 0.000 2.490 204 V HA -0.311 nan 4.120 nan 0.000 0.250 204 V C 1.506 177.644 176.094 0.072 0.000 1.061 204 V CA 3.077 65.376 62.300 -0.000 0.000 1.064 204 V CB -1.749 29.997 31.823 -0.128 0.000 0.670 204 V HN 0.116 8.400 8.190 0.156 0.000 0.461 205 A N 0.058 122.914 122.820 0.061 0.000 1.873 205 A HA -0.303 nan 4.320 nan 0.000 0.215 205 A C 1.547 179.160 177.584 0.047 0.000 1.186 205 A CA 3.296 55.354 52.037 0.035 0.000 0.616 205 A CB -0.688 18.331 19.000 0.031 0.000 0.823 205 A HN 0.278 8.447 8.150 0.071 0.023 0.442 206 A N -1.411 121.461 122.820 0.086 0.000 1.940 206 A HA -0.280 nan 4.320 nan 0.000 0.219 206 A C 1.645 179.313 177.584 0.141 0.000 1.176 206 A CA 2.890 54.983 52.037 0.093 0.000 0.631 206 A CB -0.902 18.161 19.000 0.104 0.000 0.814 206 A HN -0.277 7.930 8.150 0.095 0.000 0.446 207 W N -0.989 120.277 121.300 -0.057 0.000 2.355 207 W HA -0.461 nan 4.660 nan 0.000 0.309 207 W C 1.465 177.928 176.519 -0.093 0.000 1.206 207 W CA 2.418 59.712 57.345 -0.085 0.000 1.284 207 W CB 0.491 29.881 29.460 -0.116 0.000 1.145 207 W HN -0.488 7.842 8.180 0.275 0.015 0.502 208 S N -0.627 114.926 115.700 -0.245 0.000 2.355 208 S HA -0.469 nan 4.470 nan 0.000 0.222 208 S C 2.208 176.648 174.600 -0.267 0.000 1.031 208 S CA 2.963 60.934 58.200 -0.382 0.000 0.993 208 S CB -0.242 62.825 63.200 -0.221 0.000 0.859 208 S HN -0.448 7.836 8.310 -0.043 0.000 0.453 209 Q N 1.337 121.055 119.800 -0.136 0.000 2.135 209 Q HA -0.373 nan 4.340 nan 0.000 0.204 209 Q C 2.409 178.345 176.000 -0.107 0.000 0.981 209 Q CA 2.878 58.626 55.803 -0.093 0.000 0.856 209 Q CB -0.222 28.494 28.738 -0.038 0.000 0.902 209 Q HN 0.194 8.410 8.270 -0.090 0.000 0.425 210 R N -0.640 119.795 120.500 -0.109 0.000 2.075 210 R HA -0.232 nan 4.340 nan 0.000 0.232 210 R C 2.636 178.802 176.300 -0.223 0.000 1.126 210 R CA 2.819 58.858 56.100 -0.100 0.000 0.963 210 R CB -0.088 30.220 30.300 0.013 0.000 0.858 210 R HN -0.134 7.881 8.270 -0.085 0.204 0.435 211 L N -1.910 119.070 121.223 -0.405 0.000 2.187 211 L HA -0.339 nan 4.340 nan 0.000 0.213 211 L C 2.691 179.375 176.870 -0.311 0.000 1.100 211 L CA 2.575 57.117 54.840 -0.497 0.000 0.765 211 L CB -0.608 41.032 42.059 -0.698 0.000 0.904 211 L HN -0.159 7.705 8.230 -0.473 0.082 0.437 212 Q N -2.214 117.462 119.800 -0.206 0.000 2.181 212 Q HA -0.321 nan 4.340 nan 0.000 0.205 212 Q C 1.089 177.050 176.000 -0.065 0.000 0.980 212 Q CA 2.932 58.671 55.803 -0.106 0.000 0.862 212 Q CB 0.190 28.881 28.738 -0.077 0.000 0.905 212 Q HN -0.382 7.615 8.270 -0.213 0.146 0.429 213 T N -8.184 106.310 114.554 -0.098 0.000 3.182 213 T HA 0.459 nan 4.350 nan 0.000 0.277 213 T C 1.410 176.038 174.700 -0.120 0.000 1.013 213 T CA -1.437 60.629 62.100 -0.058 0.000 0.900 213 T CB -0.169 68.680 68.868 -0.031 0.000 1.098 213 T HN -0.464 7.576 8.240 -0.131 0.121 0.543 214 I N -0.656 119.735 120.570 -0.298 0.000 2.248 214 I HA -0.394 nan 4.170 nan 0.000 0.248 214 I C 1.020 176.895 176.117 -0.403 0.000 1.107 214 I CA 3.511 64.545 61.300 -0.444 0.000 1.373 214 I CB -0.708 36.843 38.000 -0.748 0.000 1.055 214 I HN -0.835 7.065 8.210 -0.328 0.112 0.418 215 W N -2.532 118.751 121.300 -0.028 0.000 2.699 215 W HA -0.193 nan 4.660 nan 0.000 0.249 215 W C 0.577 177.090 176.519 -0.010 0.000 1.280 215 W CA 0.700 58.035 57.345 -0.017 0.000 1.345 215 W CB -0.219 29.228 29.460 -0.021 0.000 1.128 215 W HN -0.213 7.732 8.180 -0.355 0.022 0.642 216 K N -3.699 116.777 120.400 0.126 0.000 2.374 216 K HA 0.120 nan 4.320 nan 0.000 0.196 216 K C -0.075 176.549 176.600 0.041 0.000 1.023 216 K CA -0.617 55.719 56.287 0.083 0.000 1.103 216 K CB 0.125 32.661 32.500 0.060 0.000 0.848 216 K HN -0.383 7.732 8.250 0.061 0.171 0.528 217 E N 0.681 120.887 120.200 0.011 0.000 2.398 217 E HA -0.102 nan 4.350 nan 0.000 0.263 217 E C -0.801 175.804 176.600 0.008 0.000 1.046 217 E CA 0.800 57.196 56.400 -0.006 0.000 0.908 217 E CB 0.623 30.297 29.700 -0.043 0.000 0.963 217 E HN -0.702 7.467 8.360 -0.008 0.186 0.431 218 E N 3.249 123.452 120.200 0.004 0.000 2.216 218 E HA 0.211 nan 4.350 nan 0.000 0.279 218 E C -2.269 174.319 176.600 -0.020 0.000 0.997 218 E CA -2.366 54.035 56.400 0.002 0.000 0.817 218 E CB 0.481 30.185 29.700 0.008 0.000 1.096 218 E HN -0.028 8.334 8.360 0.003 0.000 0.393 219 P HA 0.068 nan 4.420 nan 0.000 0.275 219 P C -1.036 176.192 177.300 -0.120 0.000 1.228 219 P CA -0.459 62.597 63.100 -0.072 0.000 0.786 219 P CB 0.589 32.253 31.700 -0.060 0.000 0.927 220 I N -1.696 118.743 120.570 -0.218 0.000 2.938 220 I HA 0.287 nan 4.170 nan 0.000 0.285 220 I C -0.956 174.937 176.117 -0.375 0.000 1.182 220 I CA -2.693 58.389 61.300 -0.362 0.000 1.388 220 I CB -0.338 37.194 38.000 -0.779 0.000 1.390 220 I HN 0.101 8.176 8.210 -0.224 0.000 0.600 221 P HA 0.086 nan 4.420 nan 0.000 0.266 221 P C -1.302 175.889 177.300 -0.182 0.000 1.586 221 P CA -1.125 61.889 63.100 -0.144 0.000 1.088 221 P CB -1.272 30.451 31.700 0.039 0.000 1.584 222 C N 6.236 125.431 119.300 -0.175 0.000 2.894 222 C HA -0.057 nan 4.460 nan 0.000 0.430 222 C C -0.382 174.866 174.990 0.430 0.000 1.048 222 C CA 0.275 59.334 59.018 0.068 0.000 1.158 222 C CB -2.465 25.318 27.740 0.073 0.000 1.634 222 C HN 0.150 8.241 8.230 -0.231 0.000 0.565 223 T N 2.955 117.771 114.554 0.437 0.000 2.930 223 T HA 0.283 nan 4.350 nan 0.000 0.290 223 T C 0.081 175.128 174.700 0.578 0.000 1.052 223 T CA -1.854 60.521 62.100 0.459 0.000 1.017 223 T CB 3.097 72.179 68.868 0.357 0.000 1.137 223 T HN -0.038 8.399 8.240 0.377 0.029 0.511 224 A N 0.304 123.376 122.820 0.420 0.000 1.902 224 A HA -0.198 nan 4.320 nan 0.000 0.217 224 A C 1.533 179.205 177.584 0.147 0.000 1.181 224 A CA 3.166 55.291 52.037 0.147 0.000 0.623 224 A CB -0.772 18.281 19.000 0.089 0.000 0.818 224 A HN 0.663 9.022 8.150 0.349 0.000 0.443 225 H N -1.983 117.182 119.070 0.158 0.000 2.352 225 H HA -0.275 nan 4.556 nan 0.000 0.299 225 H C 2.443 177.828 175.328 0.095 0.000 1.097 225 H CA 3.264 59.384 56.048 0.121 0.000 1.311 225 H CB -0.021 29.812 29.762 0.119 0.000 1.377 225 H HN 0.016 8.504 8.280 0.356 0.005 0.504 226 W N -0.361 120.833 121.300 -0.176 0.000 2.335 226 W HA -0.424 nan 4.660 nan 0.000 0.311 226 W C 2.139 178.425 176.519 -0.389 0.000 1.213 226 W CA 4.808 61.967 57.345 -0.311 0.000 1.274 226 W CB -0.018 29.314 29.460 -0.214 0.000 1.148 226 W HN -0.308 8.008 8.180 0.356 0.078 0.498 227 H N -2.520 116.467 119.070 -0.138 0.000 2.343 227 H HA -0.259 nan 4.556 nan 0.000 0.303 227 H C 1.371 176.336 175.328 -0.606 0.000 1.068 227 H CA 4.257 59.998 56.048 -0.513 0.000 1.359 227 H CB 0.448 29.729 29.762 -0.800 0.000 1.402 227 H HN -0.690 7.707 8.280 0.195 0.000 0.515 228 F N -7.205 112.816 119.950 0.118 0.000 2.602 228 F HA 0.178 nan 4.527 nan 0.000 0.284 228 F C 0.607 176.427 175.800 0.033 0.000 1.111 228 F CA -0.014 58.056 58.000 0.116 0.000 1.405 228 F CB 0.849 39.811 39.000 -0.062 0.000 1.121 228 F HN -0.079 7.942 8.300 -0.466 0.000 0.603 229 G N -1.145 107.715 108.800 0.101 0.000 2.479 229 G HA2 -0.058 nan 3.960 nan 0.000 0.275 229 G HA3 -0.058 nan 3.960 nan 0.000 0.275 229 G C -0.935 173.938 174.900 -0.044 0.000 1.421 229 G CA -0.066 45.099 45.100 0.108 0.000 1.059 229 G HN -0.541 7.677 8.290 0.037 0.094 0.535 230 Q N 0.000 119.836 119.800 0.059 0.000 2.315 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 230 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 230 Q HN 0.000 8.436 8.270 0.276 0.000 0.481