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 1mqt_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPTLATPGS NQFLTSDDFQ SPSAMPQFDV TPEMDIPGQV NNLMEIAEVD DATA SEQUENCE SVVPVNNTEG KEMSIEAYQI PVQSNPTNGS QVFGFPLTPG ASSVLNRTLL DATA SEQUENCE GEILNYYAHW SGSIKLTFMF CGSAMATGKF LLAYSPPGAG APTTRKEAML DATA SEQUENCE GTHVIWDVGL QSSCVLCIPW ISQTHYRYVV MDEYTAGGYI TCWYQTNIVV DATA SEQUENCE PADAQSDCKI LCFVSACNDF SVRMLKDTPF IKQDNFFQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 4.984 126.203 121.223 -0.008 0.000 2.433 2 L HA 0.522 4.862 4.340 0.000 0.000 0.275 2 L C -1.295 175.570 176.870 -0.008 0.000 1.128 2 L CA -1.906 52.930 54.840 -0.007 0.000 0.875 2 L CB -0.140 41.915 42.059 -0.008 0.000 1.171 2 L HN 0.392 nan 8.230 nan 0.000 0.463 3 P HA 0.023 nan 4.420 nan 0.000 0.258 3 P C -0.775 176.520 177.300 -0.008 0.000 1.172 3 P CA 0.294 63.389 63.100 -0.007 0.000 0.762 3 P CB 0.140 31.837 31.700 -0.006 0.000 0.764 4 T N 3.974 118.522 114.554 -0.010 0.000 2.861 4 T HA 0.470 4.820 4.350 0.000 0.000 0.287 4 T C -0.467 174.226 174.700 -0.011 0.000 1.003 4 T CA -0.534 61.559 62.100 -0.012 0.000 0.977 4 T CB 1.194 70.053 68.868 -0.015 0.000 0.996 4 T HN 0.343 nan 8.240 nan 0.000 0.448 5 L N 3.191 124.408 121.223 -0.011 0.000 2.345 5 L HA 0.724 5.064 4.340 0.000 0.000 0.274 5 L C 0.065 176.928 176.870 -0.011 0.000 0.999 5 L CA -0.809 54.026 54.840 -0.009 0.000 0.849 5 L CB 0.661 42.716 42.059 -0.007 0.000 1.220 5 L HN 0.795 nan 8.230 nan 0.000 0.422 6 A N 2.977 125.790 122.820 -0.013 0.000 2.440 6 A HA 0.506 4.826 4.320 0.000 0.000 0.251 6 A C 0.396 177.975 177.584 -0.009 0.000 1.089 6 A CA 0.089 52.117 52.037 -0.015 0.000 0.779 6 A CB 0.362 19.352 19.000 -0.017 0.000 1.022 6 A HN 0.715 nan 8.150 nan 0.000 0.492 7 T N 0.813 115.362 114.554 -0.009 0.000 2.945 7 T HA 0.716 5.066 4.350 0.000 0.000 0.286 7 T C -2.580 172.122 174.700 0.003 0.000 1.025 7 T CA -1.922 60.177 62.100 -0.002 0.000 1.039 7 T CB 1.214 70.083 68.868 0.001 0.000 1.068 7 T HN 0.536 nan 8.240 nan 0.000 0.497 8 P HA 0.266 nan 4.420 nan 0.000 0.265 8 P C 0.937 178.249 177.300 0.020 0.000 1.187 8 P CA 0.843 63.950 63.100 0.012 0.000 0.766 8 P CB 0.235 31.942 31.700 0.011 0.000 0.820 9 G N 1.027 109.842 108.800 0.026 0.000 2.184 9 G HA2 -0.183 3.777 3.960 0.000 0.000 0.206 9 G HA3 -0.183 3.777 3.960 0.000 0.000 0.206 9 G C 0.217 175.143 174.900 0.043 0.000 0.995 9 G CA -0.084 45.042 45.100 0.043 0.000 0.651 9 G HN 0.629 nan 8.290 nan 0.000 0.511 10 S N 1.289 117.000 115.700 0.019 0.000 2.576 10 S HA 0.447 4.917 4.470 0.000 0.000 0.276 10 S C 1.104 175.714 174.600 0.017 0.000 1.339 10 S CA 0.310 58.512 58.200 0.003 0.000 1.039 10 S CB 0.735 63.928 63.200 -0.012 0.000 0.902 10 S HN 0.610 nan 8.310 nan 0.000 0.516 11 N N 0.285 118.991 118.700 0.010 0.000 2.708 11 N HA -0.195 4.545 4.740 0.000 0.000 0.251 11 N C -0.020 175.529 175.510 0.065 0.000 1.123 11 N CA 0.922 53.986 53.050 0.023 0.000 0.739 11 N CB -0.844 37.649 38.487 0.011 0.000 1.113 11 N HN 0.845 nan 8.380 nan 0.000 0.561 12 Q N 0.018 119.875 119.800 0.095 0.000 2.221 12 Q HA 0.412 4.752 4.340 0.000 0.000 0.242 12 Q C -1.128 175.023 176.000 0.252 0.000 0.940 12 Q CA -0.498 55.389 55.803 0.140 0.000 0.896 12 Q CB 0.810 29.613 28.738 0.109 0.000 1.226 12 Q HN 0.116 nan 8.270 nan 0.000 0.463 13 F N 4.792 124.772 119.950 0.051 0.000 2.434 13 F HA 0.372 4.899 4.527 0.000 0.000 0.355 13 F C -1.937 173.886 175.800 0.040 0.000 1.115 13 F CA -1.488 56.544 58.000 0.055 0.000 1.010 13 F CB 0.934 39.956 39.000 0.036 0.000 1.234 13 F HN 0.476 nan 8.300 nan 0.000 0.439 14 L N 6.813 128.010 121.223 -0.044 0.000 2.276 14 L HA 0.375 4.715 4.340 0.000 0.000 0.286 14 L C 1.121 177.757 176.870 -0.390 0.000 1.024 14 L CA 0.271 54.975 54.840 -0.227 0.000 0.826 14 L CB 1.002 43.020 42.059 -0.069 0.000 1.211 14 L HN 0.757 nan 8.230 nan 0.000 0.422 15 T N 1.368 115.586 114.554 -0.559 0.000 2.653 15 T HA -0.223 4.127 4.350 0.000 0.000 0.267 15 T C 1.266 175.836 174.700 -0.216 0.000 1.037 15 T CA 2.293 64.132 62.100 -0.435 0.000 1.159 15 T CB -0.258 68.428 68.868 -0.303 0.000 0.859 15 T HN 0.796 nan 8.240 nan 0.000 0.449 16 S N 1.826 117.415 115.700 -0.185 0.000 2.602 16 S HA 0.198 4.668 4.470 0.000 0.000 0.246 16 S C 0.179 174.676 174.600 -0.172 0.000 1.009 16 S CA -0.574 57.538 58.200 -0.147 0.000 1.052 16 S CB -0.437 62.685 63.200 -0.130 0.000 0.778 16 S HN 0.617 nan 8.310 nan 0.000 0.455 17 D N 0.997 121.278 120.400 -0.198 0.000 2.289 17 D HA 0.369 5.009 4.640 0.000 0.000 0.266 17 D C -0.146 175.900 176.300 -0.423 0.000 1.243 17 D CA -0.170 53.607 54.000 -0.372 0.000 1.019 17 D CB -0.030 40.528 40.800 -0.405 0.000 1.126 17 D HN 0.155 nan 8.370 nan 0.000 0.541 18 D N -2.230 117.717 120.400 -0.755 0.000 2.950 18 D HA 0.146 4.786 4.640 0.000 0.000 0.212 18 D C -1.949 174.084 176.300 -0.444 0.000 1.398 18 D CA -0.371 53.367 54.000 -0.436 0.000 1.198 18 D CB -0.659 39.985 40.800 -0.260 0.000 1.369 18 D HN 0.196 nan 8.370 nan 0.000 0.624 19 F N 0.238 120.204 119.950 0.027 0.000 2.618 19 F HA 0.564 5.092 4.527 0.000 0.000 0.332 19 F C 1.112 176.922 175.800 0.017 0.000 1.061 19 F CA -0.839 57.173 58.000 0.021 0.000 0.974 19 F CB 0.888 39.902 39.000 0.024 0.000 1.310 19 F HN -0.057 nan 8.300 nan 0.000 0.491 20 Q N 0.362 120.302 119.800 0.232 0.000 2.382 20 Q HA 0.629 4.969 4.340 0.000 0.000 0.229 20 Q C -0.803 175.263 176.000 0.110 0.000 1.006 20 Q CA -0.466 55.410 55.803 0.122 0.000 0.916 20 Q CB 1.482 30.268 28.738 0.081 0.000 1.235 20 Q HN 0.743 nan 8.270 nan 0.000 0.512 21 S N -0.419 115.321 115.700 0.066 0.000 2.537 21 S HA 0.529 4.999 4.470 0.000 0.000 0.271 21 S C -2.692 171.922 174.600 0.023 0.000 1.148 21 S CA -1.362 56.865 58.200 0.044 0.000 0.868 21 S CB 0.811 64.040 63.200 0.048 0.000 1.115 21 S HN 0.545 nan 8.310 nan 0.000 0.461 22 P HA 0.231 nan 4.420 nan 0.000 0.266 22 P C -0.364 176.936 177.300 -0.001 0.000 1.195 22 P CA -0.063 63.039 63.100 0.003 0.000 0.768 22 P CB 0.709 32.407 31.700 -0.004 0.000 0.838 23 S N 1.194 116.895 115.700 0.001 0.000 2.499 23 S HA 0.390 4.860 4.470 0.000 0.000 0.275 23 S C 1.305 175.897 174.600 -0.013 0.000 1.257 23 S CA -0.106 58.091 58.200 -0.005 0.000 1.050 23 S CB 0.400 63.605 63.200 0.008 0.000 0.937 23 S HN 0.539 nan 8.310 nan 0.000 0.490 24 A N 5.521 128.323 122.820 -0.030 0.000 2.119 24 A HA 0.292 4.612 4.320 0.000 0.000 0.216 24 A C 0.843 178.407 177.584 -0.035 0.000 1.152 24 A CA 0.659 52.675 52.037 -0.035 0.000 0.708 24 A CB -0.201 18.770 19.000 -0.049 0.000 0.805 24 A HN 0.819 nan 8.150 nan 0.000 0.460 25 M N 0.876 120.452 119.600 -0.041 0.000 1.987 25 M HA 0.291 4.771 4.480 0.000 0.000 0.298 25 M C -2.958 173.370 176.300 0.047 0.000 0.892 25 M CA -1.651 53.636 55.300 -0.021 0.000 0.885 25 M CB 1.720 34.239 32.600 -0.136 0.000 1.469 25 M HN -0.125 nan 8.290 nan 0.000 0.389 26 P HA 0.114 nan 4.420 nan 0.000 0.271 26 P C -0.148 177.212 177.300 0.101 0.000 1.216 26 P CA 0.108 63.248 63.100 0.067 0.000 0.776 26 P CB 0.542 32.268 31.700 0.042 0.000 0.881 27 Q N -0.365 119.488 119.800 0.087 0.000 2.426 27 Q HA -0.247 4.093 4.340 0.000 0.000 0.254 27 Q C -0.109 175.952 176.000 0.103 0.000 1.017 27 Q CA 0.757 56.605 55.803 0.074 0.000 1.083 27 Q CB -2.256 26.506 28.738 0.040 0.000 1.552 27 Q HN 0.519 nan 8.270 nan 0.000 0.532 28 F N 1.867 121.817 119.950 -0.000 0.000 2.608 28 F HA 0.074 4.601 4.527 0.000 0.000 0.380 28 F C 0.687 176.487 175.800 -0.000 0.000 1.083 28 F CA -0.065 57.934 58.000 -0.000 0.000 1.266 28 F CB 0.540 39.540 39.000 -0.000 0.000 1.076 28 F HN -0.074 nan 8.300 nan 0.000 0.574 29 D N 6.017 126.016 120.400 -0.669 0.000 2.428 29 D HA 0.190 4.830 4.640 0.000 0.000 0.221 29 D C -0.661 175.276 176.300 -0.605 0.000 1.123 29 D CA -0.202 53.523 54.000 -0.458 0.000 0.869 29 D CB 0.809 41.409 40.800 -0.333 0.000 1.032 29 D HN 0.389 nan 8.370 nan 0.000 0.506 30 V N 3.644 123.436 119.914 -0.204 0.000 2.963 30 V HA 0.162 4.282 4.120 0.000 0.000 0.306 30 V C 0.717 176.779 176.094 -0.053 0.000 1.077 30 V CA -0.044 62.251 62.300 -0.009 0.000 1.124 30 V CB 1.413 33.310 31.823 0.124 0.000 0.987 30 V HN 0.755 nan 8.190 nan 0.000 0.487 31 T N 7.635 122.192 114.554 0.005 0.000 2.870 31 T HA 0.285 4.635 4.350 0.000 0.000 0.300 31 T C -1.816 172.885 174.700 0.001 0.000 0.989 31 T CA -1.163 60.932 62.100 -0.009 0.000 1.139 31 T CB 0.765 69.644 68.868 0.018 0.000 0.920 31 T HN 0.786 nan 8.240 nan 0.000 0.537 32 P HA 0.059 nan 4.420 nan 0.000 0.266 32 P C -0.151 177.150 177.300 0.002 0.000 1.186 32 P CA -0.032 63.064 63.100 -0.006 0.000 0.767 32 P CB 0.502 32.195 31.700 -0.012 0.000 0.820 33 E N 1.380 121.583 120.200 0.004 0.000 2.338 33 E HA 0.206 4.556 4.350 0.000 0.000 0.272 33 E C 0.004 176.606 176.600 0.002 0.000 1.029 33 E CA -0.295 56.108 56.400 0.006 0.000 0.872 33 E CB 0.661 30.365 29.700 0.007 0.000 1.015 33 E HN 0.418 nan 8.360 nan 0.000 0.417 34 M N 1.824 121.426 119.600 0.003 0.000 2.823 34 M HA 0.174 4.654 4.480 0.000 0.000 0.282 34 M C -0.498 175.802 176.300 -0.000 0.000 1.177 34 M CA -0.417 54.883 55.300 0.000 0.000 0.871 34 M CB 1.293 33.893 32.600 0.000 0.000 1.595 34 M HN 0.315 nan 8.290 nan 0.000 0.524 35 D N 2.078 122.477 120.400 -0.002 0.000 2.683 35 D HA 0.272 4.912 4.640 0.000 0.000 0.309 35 D C -0.933 175.364 176.300 -0.004 0.000 1.238 35 D CA -0.391 53.608 54.000 -0.003 0.000 0.936 35 D CB -0.132 40.666 40.800 -0.003 0.000 1.001 35 D HN 0.262 nan 8.370 nan 0.000 0.505 36 I N 2.240 122.807 120.570 -0.004 0.000 2.815 36 I HA 0.070 4.240 4.170 0.000 0.000 0.291 36 I C -1.604 174.508 176.117 -0.008 0.000 1.209 36 I CA -1.000 60.297 61.300 -0.006 0.000 1.431 36 I CB -0.178 37.819 38.000 -0.006 0.000 1.351 36 I HN 0.149 nan 8.210 nan 0.000 0.585 37 P HA 0.297 nan 4.420 nan 0.000 0.274 37 P C 0.115 177.406 177.300 -0.014 0.000 1.246 37 P CA -0.279 62.814 63.100 -0.012 0.000 0.795 37 P CB 0.547 32.239 31.700 -0.013 0.000 1.006 38 G N 0.060 108.850 108.800 -0.016 0.000 2.359 38 G HA2 -0.269 3.691 3.960 0.000 0.000 0.298 38 G HA3 -0.269 3.691 3.960 0.000 0.000 0.298 38 G C -0.027 174.863 174.900 -0.017 0.000 1.030 38 G CA 0.039 45.128 45.100 -0.019 0.000 1.149 38 G HN 0.766 nan 8.290 nan 0.000 0.512 39 Q N -0.526 119.266 119.800 -0.014 0.000 2.293 39 Q HA 0.553 4.893 4.340 0.000 0.000 0.251 39 Q C 0.007 175.999 176.000 -0.013 0.000 0.930 39 Q CA -0.680 55.116 55.803 -0.012 0.000 0.893 39 Q CB 1.210 29.943 28.738 -0.008 0.000 1.215 39 Q HN 0.275 nan 8.270 nan 0.000 0.425 40 V N 4.244 124.150 119.914 -0.013 0.000 2.547 40 V HA 0.252 4.372 4.120 0.000 0.000 0.299 40 V C 0.283 176.372 176.094 -0.009 0.000 1.040 40 V CA -0.564 61.728 62.300 -0.014 0.000 0.913 40 V CB 1.653 33.466 31.823 -0.017 0.000 0.992 40 V HN 0.957 nan 8.190 nan 0.000 0.449 41 N N 2.729 121.425 118.700 -0.006 0.000 2.382 41 N HA 0.117 4.857 4.740 0.000 0.000 0.200 41 N C 0.109 175.621 175.510 0.003 0.000 1.122 41 N CA 0.166 53.215 53.050 -0.001 0.000 0.870 41 N CB 0.963 39.450 38.487 0.000 0.000 1.176 41 N HN 0.733 nan 8.380 nan 0.000 0.474 42 N N 0.069 118.770 118.700 0.002 0.000 2.324 42 N HA 0.257 4.997 4.740 0.000 0.000 0.285 42 N C 0.307 175.819 175.510 0.003 0.000 1.076 42 N CA -0.420 52.636 53.050 0.010 0.000 0.864 42 N CB 1.895 40.390 38.487 0.014 0.000 1.632 42 N HN -0.208 nan 8.380 nan 0.000 0.478 43 L N 1.889 123.119 121.223 0.011 0.000 2.447 43 L HA -0.141 4.199 4.340 0.000 0.000 0.225 43 L C 1.607 178.465 176.870 -0.021 0.000 1.148 43 L CA 0.743 55.583 54.840 0.000 0.000 0.808 43 L CB -0.396 41.680 42.059 0.028 0.000 0.928 43 L HN 0.736 nan 8.230 nan 0.000 0.448 44 M N -0.734 118.857 119.600 -0.015 0.000 2.236 44 M HA -0.119 4.361 4.480 0.000 0.000 0.266 44 M C 1.976 178.253 176.300 -0.039 0.000 1.070 44 M CA 1.328 56.616 55.300 -0.021 0.000 1.137 44 M CB -0.811 31.800 32.600 0.018 0.000 1.378 44 M HN 0.216 nan 8.290 nan 0.000 0.426 45 E N 0.165 120.348 120.200 -0.028 0.000 2.273 45 E HA -0.179 4.171 4.350 0.000 0.000 0.198 45 E C 1.897 178.466 176.600 -0.052 0.000 1.002 45 E CA 0.713 57.092 56.400 -0.035 0.000 0.828 45 E CB 0.021 29.705 29.700 -0.026 0.000 0.747 45 E HN 0.380 nan 8.360 nan 0.000 0.491 46 I N 0.586 121.124 120.570 -0.054 0.000 2.206 46 I HA -0.129 4.041 4.170 0.000 0.000 0.239 46 I C 2.388 178.448 176.117 -0.095 0.000 1.078 46 I CA 0.900 62.161 61.300 -0.065 0.000 1.367 46 I CB -1.195 36.776 38.000 -0.049 0.000 1.078 46 I HN 0.020 nan 8.210 nan 0.000 0.413 47 A N 0.470 123.220 122.820 -0.116 0.000 2.225 47 A HA -0.161 4.159 4.320 0.000 0.000 0.215 47 A C 1.837 179.291 177.584 -0.216 0.000 1.164 47 A CA 1.093 53.016 52.037 -0.190 0.000 0.710 47 A CB -0.730 18.113 19.000 -0.261 0.000 0.780 47 A HN 0.556 nan 8.150 nan 0.000 0.473 48 E N -0.550 119.560 120.200 -0.150 0.000 2.479 48 E HA 0.132 4.482 4.350 0.000 0.000 0.193 48 E C -0.444 176.086 176.600 -0.117 0.000 1.049 48 E CA -0.228 56.094 56.400 -0.130 0.000 0.870 48 E CB 0.264 29.915 29.700 -0.082 0.000 0.944 48 E HN 0.363 nan 8.360 nan 0.000 0.492 49 V N 2.330 122.169 119.914 -0.125 0.000 2.567 49 V HA 0.065 4.185 4.120 0.000 0.000 0.289 49 V C 0.249 176.253 176.094 -0.149 0.000 1.049 49 V CA -0.576 61.647 62.300 -0.128 0.000 0.969 49 V CB 1.603 33.354 31.823 -0.120 0.000 0.995 49 V HN 0.059 nan 8.190 nan 0.000 0.471 50 D N 2.388 122.683 120.400 -0.175 0.000 2.304 50 D HA 0.503 5.143 4.640 0.000 0.000 0.247 50 D C -0.251 175.893 176.300 -0.260 0.000 1.089 50 D CA 0.182 54.061 54.000 -0.201 0.000 0.910 50 D CB 1.704 42.355 40.800 -0.248 0.000 1.199 50 D HN 0.676 nan 8.370 nan 0.000 0.426 51 S N -0.511 115.075 115.700 -0.190 0.000 2.564 51 S HA 0.449 4.919 4.470 0.000 0.000 0.274 51 S C -0.430 174.150 174.600 -0.033 0.000 1.124 51 S CA -1.010 57.084 58.200 -0.177 0.000 0.869 51 S CB 1.360 64.486 63.200 -0.123 0.000 1.105 51 S HN 0.170 nan 8.310 nan 0.000 0.472 52 V N 1.640 121.530 119.914 -0.040 0.000 2.637 52 V HA 0.298 4.418 4.120 0.000 0.000 0.296 52 V C 0.036 176.199 176.094 0.115 0.000 1.046 52 V CA -0.588 61.781 62.300 0.116 0.000 1.066 52 V CB 0.743 32.434 31.823 -0.221 0.000 0.968 52 V HN 0.727 nan 8.190 nan 0.000 0.483 53 V N 6.976 126.956 119.914 0.110 0.000 2.407 53 V HA 0.290 4.410 4.120 0.000 0.000 0.278 53 V C -1.690 174.455 176.094 0.085 0.000 1.037 53 V CA -1.517 60.798 62.300 0.025 0.000 0.900 53 V CB 1.712 33.417 31.823 -0.196 0.000 0.983 53 V HN 0.820 nan 8.190 nan 0.000 0.459 54 P HA 0.106 nan 4.420 nan 0.000 0.226 54 P C 0.973 178.107 177.300 -0.277 0.000 1.783 54 P CA 0.064 62.971 63.100 -0.322 0.000 0.980 54 P CB 0.566 31.959 31.700 -0.512 0.000 1.967 55 V N 0.811 120.572 119.914 -0.255 0.000 2.469 55 V HA -0.196 3.924 4.120 0.000 0.000 0.251 55 V C 1.755 177.741 176.094 -0.180 0.000 1.064 55 V CA 1.904 64.024 62.300 -0.301 0.000 1.066 55 V CB -1.246 30.353 31.823 -0.374 0.000 0.667 55 V HN 0.386 nan 8.190 nan 0.000 0.461 56 N N 2.106 120.719 118.700 -0.145 0.000 2.758 56 N HA -0.004 4.736 4.740 0.000 0.000 0.293 56 N C 0.476 175.916 175.510 -0.116 0.000 1.273 56 N CA -0.204 52.791 53.050 -0.091 0.000 1.022 56 N CB -0.723 37.732 38.487 -0.054 0.000 1.334 56 N HN 0.593 nan 8.380 nan 0.000 0.519 57 N N -0.435 118.181 118.700 -0.140 0.000 3.210 57 N HA -0.028 4.712 4.740 0.000 0.000 0.314 57 N C -0.609 174.850 175.510 -0.086 0.000 1.291 57 N CA 0.027 52.991 53.050 -0.143 0.000 1.202 57 N CB -0.033 38.359 38.487 -0.158 0.000 1.475 57 N HN 0.019 nan 8.380 nan 0.000 0.554 58 T N 0.861 115.376 114.554 -0.066 0.000 2.912 58 T HA 0.122 4.472 4.350 0.000 0.000 0.288 58 T C -0.517 174.163 174.700 -0.033 0.000 1.030 58 T CA -0.670 61.407 62.100 -0.037 0.000 1.020 58 T CB 0.830 69.687 68.868 -0.018 0.000 1.056 58 T HN 0.521 nan 8.240 nan 0.000 0.480 59 E N 1.931 122.118 120.200 -0.022 0.000 2.012 59 E HA -0.275 4.075 4.350 0.000 0.000 0.171 59 E C 0.857 177.443 176.600 -0.024 0.000 1.512 59 E CA 0.609 56.998 56.400 -0.018 0.000 0.577 59 E CB -1.971 27.724 29.700 -0.010 0.000 1.034 59 E HN 1.196 nan 8.360 nan 0.000 0.293 60 G N 2.689 111.471 108.800 -0.030 0.000 2.245 60 G HA2 -0.432 3.528 3.960 0.000 0.000 0.264 60 G HA3 -0.432 3.528 3.960 0.000 0.000 0.264 60 G C 0.842 175.715 174.900 -0.046 0.000 0.985 60 G CA 0.687 45.767 45.100 -0.034 0.000 0.625 60 G HN 0.509 nan 8.290 nan 0.000 0.536 61 K N 0.492 120.860 120.400 -0.054 0.000 2.442 61 K HA 0.037 4.357 4.320 0.000 0.000 0.198 61 K C 1.901 178.436 176.600 -0.107 0.000 1.042 61 K CA 1.318 57.562 56.287 -0.070 0.000 0.958 61 K CB -0.075 32.383 32.500 -0.069 0.000 0.766 61 K HN 0.556 nan 8.250 nan 0.000 0.474 62 E N 0.495 120.629 120.200 -0.111 0.000 2.338 62 E HA -0.110 4.240 4.350 0.000 0.000 0.197 62 E C 1.376 177.905 176.600 -0.118 0.000 1.007 62 E CA 0.929 57.243 56.400 -0.144 0.000 0.849 62 E CB -0.200 29.427 29.700 -0.122 0.000 0.774 62 E HN 0.344 nan 8.360 nan 0.000 0.506 63 M N -0.264 119.288 119.600 -0.081 0.000 2.541 63 M HA 0.142 4.622 4.480 0.000 0.000 0.252 63 M C 0.924 177.194 176.300 -0.049 0.000 1.125 63 M CA 0.058 55.323 55.300 -0.059 0.000 1.091 63 M CB 0.506 33.081 32.600 -0.042 0.000 1.420 63 M HN -0.034 nan 8.290 nan 0.000 0.486 64 S N 0.097 115.762 115.700 -0.058 0.000 2.689 64 S HA 0.431 4.901 4.470 0.000 0.000 0.306 64 S C 0.505 175.085 174.600 -0.034 0.000 1.104 64 S CA -0.864 57.316 58.200 -0.034 0.000 0.973 64 S CB 1.617 64.802 63.200 -0.026 0.000 1.121 64 S HN 0.341 nan 8.310 nan 0.000 0.523 65 I N 1.437 122.019 120.570 0.020 0.000 3.176 65 I HA 0.030 4.201 4.170 0.000 0.000 0.275 65 I C 1.479 177.649 176.117 0.088 0.000 1.298 65 I CA 0.942 62.302 61.300 0.100 0.000 1.445 65 I CB -0.184 37.883 38.000 0.113 0.000 1.075 65 I HN 0.781 nan 8.210 nan 0.000 0.482 66 E N 0.795 121.001 120.200 0.009 0.000 2.338 66 E HA -0.133 4.218 4.350 0.000 0.000 0.197 66 E C 2.202 178.767 176.600 -0.059 0.000 1.007 66 E CA 0.756 57.155 56.400 -0.002 0.000 0.849 66 E CB -0.030 29.662 29.700 -0.013 0.000 0.774 66 E HN 0.607 nan 8.360 nan 0.000 0.506 67 A N 0.320 123.035 122.820 -0.175 0.000 2.032 67 A HA -0.198 4.122 4.320 0.000 0.000 0.221 67 A C 1.374 178.754 177.584 -0.340 0.000 1.165 67 A CA 1.214 53.059 52.037 -0.320 0.000 0.645 67 A CB -0.571 18.122 19.000 -0.512 0.000 0.807 67 A HN 0.357 nan 8.150 nan 0.000 0.453 68 Y N -0.544 119.722 120.300 -0.057 0.000 2.482 68 Y HA 0.134 4.684 4.550 0.000 0.000 0.270 68 Y C 0.831 176.697 175.900 -0.057 0.000 1.152 68 Y CA -0.054 58.008 58.100 -0.064 0.000 1.292 68 Y CB 0.163 38.599 38.460 -0.038 0.000 1.070 68 Y HN 0.326 nan 8.280 nan 0.000 0.528 69 Q N 1.731 121.583 119.800 0.087 0.000 2.361 69 Q HA 0.199 4.539 4.340 0.000 0.000 0.250 69 Q C -0.595 175.421 176.000 0.027 0.000 1.023 69 Q CA -0.250 55.583 55.803 0.050 0.000 0.915 69 Q CB 0.856 29.619 28.738 0.041 0.000 1.238 69 Q HN 0.198 nan 8.270 nan 0.000 0.451 70 I N 5.167 125.755 120.570 0.031 0.000 2.396 70 I HA 0.195 4.366 4.170 0.000 0.000 0.289 70 I C -2.182 173.975 176.117 0.066 0.000 1.056 70 I CA -2.321 59.007 61.300 0.047 0.000 1.365 70 I CB 0.393 38.436 38.000 0.071 0.000 1.407 70 I HN 0.249 nan 8.210 nan 0.000 0.509 71 P HA 0.350 nan 4.420 nan 0.000 0.280 71 P C -0.654 176.733 177.300 0.145 0.000 1.244 71 P CA -0.203 62.954 63.100 0.095 0.000 0.784 71 P CB 1.342 33.091 31.700 0.083 0.000 0.913 72 V N 3.822 123.849 119.914 0.188 0.000 2.932 72 V HA 0.544 4.664 4.120 0.000 0.000 0.307 72 V C -0.598 175.680 176.094 0.307 0.000 1.147 72 V CA -0.388 62.107 62.300 0.325 0.000 0.951 72 V CB 2.335 34.377 31.823 0.366 0.000 1.031 72 V HN 0.667 nan 8.190 nan 0.000 0.426 73 Q N 1.841 121.845 119.800 0.340 0.000 2.782 73 Q HA 0.437 4.777 4.340 0.000 0.000 0.308 73 Q C -0.935 175.108 176.000 0.072 0.000 0.883 73 Q CA -0.647 55.264 55.803 0.180 0.000 0.755 73 Q CB 1.671 30.470 28.738 0.100 0.000 1.454 73 Q HN 0.578 nan 8.270 nan 0.000 0.452 74 S N 1.080 116.790 115.700 0.017 0.000 2.505 74 S HA 0.393 4.864 4.470 0.000 0.000 0.276 74 S C -0.655 173.876 174.600 -0.116 0.000 1.274 74 S CA -0.251 57.917 58.200 -0.054 0.000 1.053 74 S CB -0.318 62.869 63.200 -0.022 0.000 0.919 74 S HN 0.465 nan 8.310 nan 0.000 0.490 75 N N 5.068 123.644 118.700 -0.206 0.000 2.362 75 N HA 0.446 5.186 4.740 0.000 0.000 0.299 75 N C -2.412 173.012 175.510 -0.143 0.000 1.170 75 N CA -1.497 51.429 53.050 -0.205 0.000 0.825 75 N CB 1.661 39.936 38.487 -0.353 0.000 1.299 75 N HN 0.446 nan 8.380 nan 0.000 0.502 76 P HA 0.178 nan 4.420 nan 0.000 0.259 76 P C -0.880 176.381 177.300 -0.065 0.000 1.530 76 P CA 0.162 63.219 63.100 -0.071 0.000 1.022 76 P CB 0.142 31.812 31.700 -0.050 0.000 1.514 77 T N -1.222 113.280 114.554 -0.085 0.000 2.885 77 T HA 0.330 4.680 4.350 0.000 0.000 0.322 77 T C -0.701 173.960 174.700 -0.066 0.000 1.387 77 T CA -0.718 61.346 62.100 -0.060 0.000 1.041 77 T CB 1.177 70.024 68.868 -0.036 0.000 1.287 77 T HN -0.123 nan 8.240 nan 0.000 0.491 78 N N 0.000 118.683 118.700 -0.029 0.000 2.489 78 N HA 0.611 5.351 4.740 0.000 0.000 0.284 78 N C 1.324 176.870 175.510 0.059 0.000 1.158 78 N CA 0.260 53.310 53.050 0.000 0.000 0.965 78 N CB 0.750 39.232 38.487 -0.009 0.000 1.195 78 N HN 1.156 nan 8.380 nan 0.000 0.506 79 G N -0.576 108.304 108.800 0.133 0.000 2.205 79 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 79 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 79 G C -0.009 175.121 174.900 0.384 0.000 0.980 79 G CA 0.495 45.715 45.100 0.201 0.000 0.632 79 G HN 0.846 nan 8.290 nan 0.000 0.533 80 S N -0.011 115.887 115.700 0.330 0.000 2.561 80 S HA 0.341 4.811 4.470 0.000 0.000 0.294 80 S C 0.325 175.183 174.600 0.429 0.000 1.294 80 S CA 0.496 58.902 58.200 0.342 0.000 1.055 80 S CB 1.437 64.762 63.200 0.210 0.000 0.819 80 S HN 0.723 nan 8.310 nan 0.000 0.503 81 Q N 0.831 120.711 119.800 0.133 0.000 2.299 81 Q HA 0.334 4.674 4.340 0.000 0.000 0.246 81 Q C 0.362 176.179 176.000 -0.305 0.000 0.935 81 Q CA -0.593 54.932 55.803 -0.462 0.000 0.887 81 Q CB 0.961 29.159 28.738 -0.900 0.000 1.223 81 Q HN 0.672 nan 8.270 nan 0.000 0.439 82 V N 3.571 123.141 119.914 -0.572 0.000 2.922 82 V HA 0.199 4.319 4.120 0.000 0.000 0.242 82 V C -0.113 175.860 176.094 -0.201 0.000 1.094 82 V CA 0.682 62.750 62.300 -0.387 0.000 1.106 82 V CB -0.254 31.200 31.823 -0.614 0.000 0.799 82 V HN 0.754 nan 8.190 nan 0.000 0.474 83 F N -2.053 117.700 119.950 -0.328 0.000 3.032 83 F HA 0.720 5.248 4.527 0.000 0.000 0.331 83 F C -0.740 174.931 175.800 -0.216 0.000 1.125 83 F CA -0.769 57.124 58.000 -0.179 0.000 0.873 83 F CB 0.770 39.747 39.000 -0.039 0.000 1.374 83 F HN 0.042 nan 8.300 nan 0.000 0.452 84 G N 0.847 109.900 108.800 0.421 0.000 2.716 84 G HA2 0.693 4.653 3.960 0.000 0.000 0.299 84 G HA3 0.693 4.653 3.960 0.000 0.000 0.299 84 G C -2.202 172.886 174.900 0.313 0.000 1.450 84 G CA -0.433 44.797 45.100 0.217 0.000 0.968 84 G HN 1.564 nan 8.290 nan 0.000 0.566 85 F N 0.311 120.405 119.950 0.241 0.000 2.654 85 F HA 0.883 5.410 4.527 0.000 0.000 0.308 85 F C -2.801 173.139 175.800 0.234 0.000 1.108 85 F CA -2.789 55.318 58.000 0.179 0.000 0.957 85 F CB 1.753 40.819 39.000 0.110 0.000 1.309 85 F HN 0.407 nan 8.300 nan 0.000 0.446 86 P HA 0.175 nan 4.420 nan 0.000 0.278 86 P C -0.664 176.839 177.300 0.339 0.000 1.238 86 P CA -0.286 63.035 63.100 0.367 0.000 0.794 86 P CB 2.123 34.039 31.700 0.360 0.000 0.955 87 L N 3.315 124.684 121.223 0.244 0.000 2.382 87 L HA 0.207 4.547 4.340 0.000 0.000 0.259 87 L C -0.228 176.809 176.870 0.278 0.000 1.291 87 L CA 0.952 55.929 54.840 0.228 0.000 1.176 87 L CB -1.306 40.830 42.059 0.129 0.000 1.373 87 L HN 0.282 nan 8.230 nan 0.000 0.426 88 T N 4.133 118.846 114.554 0.265 0.000 3.658 88 T HA 0.248 4.598 4.350 0.000 0.000 0.245 88 T C -1.738 173.057 174.700 0.157 0.000 1.292 88 T CA -0.430 61.823 62.100 0.255 0.000 1.598 88 T CB 0.675 69.684 68.868 0.235 0.000 0.861 88 T HN 0.332 nan 8.240 nan 0.000 0.663 89 P HA -0.148 nan 4.420 nan 0.000 0.218 89 P C 1.646 178.907 177.300 -0.066 0.000 1.146 89 P CA 1.140 64.189 63.100 -0.086 0.000 0.813 89 P CB 0.054 31.559 31.700 -0.325 0.000 0.778 90 G N 0.223 109.009 108.800 -0.024 0.000 2.395 90 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 90 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 90 G C 1.366 176.323 174.900 0.095 0.000 1.177 90 G CA 0.747 45.871 45.100 0.041 0.000 0.794 90 G HN 0.434 nan 8.290 nan 0.000 0.532 91 A N -0.255 122.638 122.820 0.122 0.000 2.637 91 A HA 0.639 4.960 4.320 0.000 0.000 0.293 91 A C 0.534 178.190 177.584 0.120 0.000 1.216 91 A CA 0.020 52.130 52.037 0.121 0.000 0.956 91 A CB 0.139 19.209 19.000 0.117 0.000 1.174 91 A HN 0.219 nan 8.150 nan 0.000 0.525 92 S N 0.353 116.117 115.700 0.108 0.000 2.429 92 S HA 0.343 4.813 4.470 0.000 0.000 0.302 92 S C 1.587 176.214 174.600 0.045 0.000 1.115 92 S CA 0.149 58.403 58.200 0.091 0.000 1.095 92 S CB 0.728 63.994 63.200 0.110 0.000 0.987 92 S HN 0.796 nan 8.310 nan 0.000 0.474 93 S N 4.395 120.117 115.700 0.037 0.000 2.428 93 S HA -0.154 4.316 4.470 0.000 0.000 0.240 93 S C 1.616 176.174 174.600 -0.070 0.000 1.036 93 S CA 1.792 59.988 58.200 -0.007 0.000 1.009 93 S CB -0.704 62.492 63.200 -0.006 0.000 0.803 93 S HN 0.556 nan 8.310 nan 0.000 0.486 94 V N 1.805 121.660 119.914 -0.098 0.000 2.256 94 V HA -0.013 4.107 4.120 0.000 0.000 0.240 94 V C 2.549 178.511 176.094 -0.220 0.000 1.036 94 V CA 1.683 63.853 62.300 -0.217 0.000 1.008 94 V CB -0.765 30.832 31.823 -0.377 0.000 0.648 94 V HN 0.429 nan 8.190 nan 0.000 0.453 95 L N 1.149 122.260 121.223 -0.186 0.000 2.034 95 L HA -0.092 4.248 4.340 0.000 0.000 0.203 95 L C 2.590 179.421 176.870 -0.065 0.000 1.074 95 L CA 1.600 56.355 54.840 -0.141 0.000 0.748 95 L CB -1.227 40.770 42.059 -0.103 0.000 0.905 95 L HN 0.535 nan 8.230 nan 0.000 0.439 96 N N 0.804 119.504 118.700 0.000 0.000 2.269 96 N HA -0.299 4.441 4.740 0.000 0.000 0.199 96 N C 1.483 177.045 175.510 0.087 0.000 0.984 96 N CA 1.759 54.866 53.050 0.096 0.000 0.910 96 N CB -0.518 38.092 38.487 0.205 0.000 1.002 96 N HN 0.226 nan 8.380 nan 0.000 0.465 97 R N 0.108 120.576 120.500 -0.053 0.000 2.388 97 R HA 0.217 4.557 4.340 0.000 0.000 0.247 97 R C 0.165 176.413 176.300 -0.087 0.000 0.931 97 R CA 0.112 56.120 56.100 -0.154 0.000 1.082 97 R CB -0.383 29.765 30.300 -0.252 0.000 1.135 97 R HN 0.420 nan 8.270 nan 0.000 0.525 98 T N 0.148 114.671 114.554 -0.052 0.000 2.793 98 T HA 0.086 4.437 4.350 0.000 0.000 0.299 98 T C 1.568 176.246 174.700 -0.037 0.000 1.038 98 T CA -0.704 61.367 62.100 -0.047 0.000 0.948 98 T CB 0.727 69.553 68.868 -0.069 0.000 1.231 98 T HN -0.148 nan 8.240 nan 0.000 0.538 99 L N -0.020 121.169 121.223 -0.057 0.000 2.027 99 L HA 0.069 4.409 4.340 0.000 0.000 0.206 99 L C 2.313 179.149 176.870 -0.057 0.000 1.074 99 L CA 1.304 56.112 54.840 -0.053 0.000 0.745 99 L CB -1.163 40.846 42.059 -0.083 0.000 0.898 99 L HN 0.549 nan 8.230 nan 0.000 0.433 100 L N -0.705 120.452 121.223 -0.109 0.000 2.046 100 L HA -0.047 4.293 4.340 0.000 0.000 0.208 100 L C 2.288 179.101 176.870 -0.095 0.000 1.077 100 L CA 2.077 56.818 54.840 -0.165 0.000 0.747 100 L CB -1.276 40.634 42.059 -0.249 0.000 0.896 100 L HN 0.261 nan 8.230 nan 0.000 0.432 101 G N -1.239 107.529 108.800 -0.052 0.000 2.421 101 G HA2 -0.228 3.733 3.960 0.000 0.000 0.216 101 G HA3 -0.228 3.733 3.960 0.000 0.000 0.216 101 G C 1.421 176.402 174.900 0.134 0.000 1.171 101 G CA 0.593 45.706 45.100 0.022 0.000 0.775 101 G HN 0.388 nan 8.290 nan 0.000 0.543 102 E N 0.332 120.621 120.200 0.150 0.000 2.049 102 E HA -0.141 4.209 4.350 0.000 0.000 0.198 102 E C 2.513 179.291 176.600 0.296 0.000 1.007 102 E CA 0.743 57.296 56.400 0.255 0.000 0.809 102 E CB -0.393 29.416 29.700 0.182 0.000 0.749 102 E HN 0.388 nan 8.360 nan 0.000 0.450 103 I N 0.626 121.322 120.570 0.211 0.000 2.142 103 I HA -0.260 3.910 4.170 0.000 0.000 0.240 103 I C 2.340 178.623 176.117 0.278 0.000 1.078 103 I CA 0.736 62.180 61.300 0.241 0.000 1.343 103 I CB -0.362 37.680 38.000 0.070 0.000 1.046 103 I HN 0.052 nan 8.210 nan 0.000 0.405 104 L N 0.463 121.777 121.223 0.150 0.000 2.043 104 L HA -0.271 4.069 4.340 0.000 0.000 0.212 104 L C 1.955 178.949 176.870 0.207 0.000 1.075 104 L CA 1.760 56.691 54.840 0.153 0.000 0.752 104 L CB -1.069 41.009 42.059 0.032 0.000 0.891 104 L HN 0.332 nan 8.230 nan 0.000 0.432 105 N N -1.664 117.110 118.700 0.123 0.000 2.626 105 N HA -0.146 4.595 4.740 0.000 0.000 0.193 105 N C 0.579 176.010 175.510 -0.132 0.000 1.213 105 N CA 0.524 53.527 53.050 -0.078 0.000 0.914 105 N CB 0.082 38.360 38.487 -0.348 0.000 0.994 105 N HN 0.413 nan 8.380 nan 0.000 0.447 106 Y N -1.307 119.098 120.300 0.174 0.000 2.467 106 Y HA 0.202 4.752 4.550 0.000 0.000 0.250 106 Y C -0.130 175.764 175.900 -0.011 0.000 1.155 106 Y CA -0.166 57.993 58.100 0.099 0.000 1.249 106 Y CB 0.337 38.895 38.460 0.163 0.000 1.146 106 Y HN -0.079 nan 8.280 nan 0.000 0.524 107 Y N -2.122 118.259 120.300 0.136 0.000 2.833 107 Y HA 0.671 5.221 4.550 0.000 0.000 0.319 107 Y C 0.835 176.791 175.900 0.093 0.000 1.254 107 Y CA -0.961 57.202 58.100 0.105 0.000 1.138 107 Y CB 0.855 39.401 38.460 0.143 0.000 1.352 107 Y HN -0.281 nan 8.280 nan 0.000 0.546 108 A N -1.272 121.716 122.820 0.280 0.000 2.377 108 A HA 0.302 4.622 4.320 0.000 0.000 0.209 108 A C -0.681 177.247 177.584 0.573 0.000 1.359 108 A CA 0.243 52.447 52.037 0.279 0.000 1.026 108 A CB 0.047 19.104 19.000 0.095 0.000 1.224 108 A HN 0.631 nan 8.150 nan 0.000 0.528 109 H N -0.617 118.638 119.070 0.309 0.000 2.622 109 H HA 0.630 5.186 4.556 0.000 0.000 0.363 109 H C -0.867 174.681 175.328 0.366 0.000 1.151 109 H CA -1.361 54.851 56.048 0.273 0.000 1.184 109 H CB 0.999 30.774 29.762 0.023 0.000 1.643 109 H HN 0.562 nan 8.280 nan 0.000 0.531 110 W N 1.231 122.695 121.300 0.275 0.000 3.167 110 W HA 0.631 5.292 4.660 0.000 0.000 0.324 110 W C -1.693 174.658 176.519 -0.281 0.000 1.230 110 W CA -0.957 56.395 57.345 0.012 0.000 1.184 110 W CB 1.645 31.108 29.460 0.006 0.000 1.414 110 W HN 0.613 nan 8.180 nan 0.000 0.551 111 S N 1.550 116.809 115.700 -0.735 0.000 2.543 111 S HA 0.797 5.267 4.470 0.000 0.000 0.273 111 S C -0.595 173.135 174.600 -1.449 0.000 1.152 111 S CA 0.522 57.709 58.200 -1.689 0.000 0.910 111 S CB 1.067 63.258 63.200 -1.682 0.000 1.105 111 S HN 1.968 nan 8.310 nan 0.000 0.465 112 G N 2.056 110.038 108.800 -1.363 0.000 2.361 112 G HA2 0.333 4.293 3.960 0.000 0.000 0.305 112 G HA3 0.333 4.293 3.960 0.000 0.000 0.305 112 G C -1.151 173.948 174.900 0.332 0.000 1.367 112 G CA -0.396 44.483 45.100 -0.368 0.000 0.951 112 G HN 0.996 nan 8.290 nan 0.000 0.615 113 S N -0.815 115.105 115.700 0.367 0.000 2.646 113 S HA 0.805 5.275 4.470 0.000 0.000 0.276 113 S C 0.188 174.988 174.600 0.333 0.000 1.222 113 S CA -0.408 58.010 58.200 0.363 0.000 1.014 113 S CB 1.174 64.514 63.200 0.234 0.000 0.991 113 S HN 0.589 nan 8.310 nan 0.000 0.533 114 I N 1.361 122.068 120.570 0.228 0.000 2.646 114 I HA 0.429 4.599 4.170 0.000 0.000 0.299 114 I C -0.392 175.758 176.117 0.054 0.000 1.036 114 I CA -0.727 60.639 61.300 0.109 0.000 1.074 114 I CB 2.007 40.064 38.000 0.094 0.000 1.258 114 I HN 0.334 nan 8.210 nan 0.000 0.430 115 K N 5.656 126.056 120.400 0.000 0.000 2.307 115 K HA 0.613 4.933 4.320 0.000 0.000 0.263 115 K C -1.316 175.251 176.600 -0.055 0.000 0.973 115 K CA -0.478 55.801 56.287 -0.014 0.000 0.846 115 K CB 1.690 34.173 32.500 -0.029 0.000 1.100 115 K HN 0.426 nan 8.250 nan 0.000 0.438 116 L N 3.310 124.493 121.223 -0.067 0.000 2.298 116 L HA 0.367 4.707 4.340 0.000 0.000 0.284 116 L C -0.429 176.188 176.870 -0.421 0.000 1.013 116 L CA -0.580 54.126 54.840 -0.223 0.000 0.824 116 L CB 1.827 43.838 42.059 -0.080 0.000 1.221 116 L HN 0.625 nan 8.230 nan 0.000 0.418 117 T N 2.512 116.741 114.554 -0.542 0.000 2.824 117 T HA 0.612 4.962 4.350 0.000 0.000 0.280 117 T C -0.634 173.487 174.700 -0.965 0.000 0.995 117 T CA -0.321 61.473 62.100 -0.511 0.000 1.009 117 T CB 1.137 69.915 68.868 -0.149 0.000 0.955 117 T HN 0.071 nan 8.240 nan 0.000 0.452 118 F N 1.946 121.648 119.950 -0.413 0.000 2.507 118 F HA 0.607 5.134 4.527 0.000 0.000 0.325 118 F C 0.108 175.667 175.800 -0.403 0.000 1.116 118 F CA -1.107 56.623 58.000 -0.451 0.000 0.930 118 F CB 1.936 40.667 39.000 -0.449 0.000 1.146 118 F HN 0.294 nan 8.300 nan 0.000 0.447 119 M N 4.624 124.206 119.600 -0.031 0.000 2.134 119 M HA 0.402 4.882 4.480 0.000 0.000 0.310 119 M C -1.592 174.921 176.300 0.355 0.000 0.966 119 M CA -0.808 54.575 55.300 0.139 0.000 0.922 119 M CB 1.020 33.619 32.600 -0.001 0.000 1.537 119 M HN 0.566 nan 8.290 nan 0.000 0.424 120 F N 5.290 125.499 119.950 0.431 0.000 2.445 120 F HA 0.310 4.837 4.527 0.000 0.000 0.359 120 F C -0.434 175.483 175.800 0.196 0.000 1.101 120 F CA -0.195 58.003 58.000 0.330 0.000 1.177 120 F CB 0.563 39.754 39.000 0.319 0.000 1.110 120 F HN 0.595 nan 8.300 nan 0.000 0.522 121 C N 5.990 124.981 119.300 -0.515 0.000 2.534 121 C HA 0.560 5.020 4.460 0.000 0.000 0.285 121 C C 0.922 175.591 174.990 -0.536 0.000 1.505 121 C CA -0.619 58.177 59.018 -0.371 0.000 1.715 121 C CB -1.484 26.160 27.740 -0.160 0.000 2.935 121 C HN 0.996 nan 8.230 nan 0.000 0.540 122 G N 0.709 108.942 108.800 -0.945 0.000 2.552 122 G HA2 0.568 4.528 3.960 0.000 0.000 0.324 122 G HA3 0.568 4.528 3.960 0.000 0.000 0.324 122 G C -0.078 174.774 174.900 -0.079 0.000 1.217 122 G CA -0.180 44.627 45.100 -0.489 0.000 0.989 122 G HN 0.536 nan 8.290 nan 0.000 0.490 123 S N -0.696 115.024 115.700 0.033 0.000 2.558 123 S HA 0.267 4.737 4.470 0.000 0.000 0.287 123 S C 1.550 176.233 174.600 0.137 0.000 1.321 123 S CA 0.204 58.448 58.200 0.073 0.000 1.048 123 S CB 1.299 64.539 63.200 0.066 0.000 0.844 123 S HN 1.381 nan 8.310 nan 0.000 0.512 124 A N 2.293 125.178 122.820 0.107 0.000 2.216 124 A HA 0.016 4.336 4.320 0.000 0.000 0.214 124 A C 1.765 179.410 177.584 0.102 0.000 1.160 124 A CA 0.740 52.848 52.037 0.118 0.000 0.725 124 A CB -0.590 18.462 19.000 0.086 0.000 0.784 124 A HN 0.780 nan 8.150 nan 0.000 0.472 125 M N -0.671 118.983 119.600 0.091 0.000 2.502 125 M HA 0.236 4.716 4.480 0.000 0.000 0.243 125 M C 1.015 177.358 176.300 0.072 0.000 1.130 125 M CA 0.113 55.453 55.300 0.067 0.000 1.055 125 M CB -1.081 31.550 32.600 0.051 0.000 1.457 125 M HN 0.375 nan 8.290 nan 0.000 0.488 126 A N 1.313 124.207 122.820 0.124 0.000 2.340 126 A HA 0.538 4.859 4.320 0.000 0.000 0.268 126 A C 0.579 178.184 177.584 0.034 0.000 1.100 126 A CA -0.170 51.944 52.037 0.129 0.000 0.803 126 A CB 0.201 19.374 19.000 0.288 0.000 1.043 126 A HN 0.441 nan 8.150 nan 0.000 0.488 127 T N -1.364 113.150 114.554 -0.066 0.000 2.864 127 T HA 0.912 5.263 4.350 0.000 0.000 0.289 127 T C -0.120 174.395 174.700 -0.308 0.000 1.082 127 T CA -0.332 61.651 62.100 -0.193 0.000 1.009 127 T CB 1.807 70.594 68.868 -0.135 0.000 1.234 127 T HN 2.318 nan 8.240 nan 0.000 0.526 128 G N 0.276 108.829 108.800 -0.411 0.000 2.368 128 G HA2 0.434 4.394 3.960 0.000 0.000 0.303 128 G HA3 0.434 4.394 3.960 0.000 0.000 0.303 128 G C -2.097 172.395 174.900 -0.680 0.000 1.590 128 G CA -1.106 43.669 45.100 -0.542 0.000 0.938 128 G HN 0.743 nan 8.290 nan 0.000 0.675 129 K N 0.335 120.339 120.400 -0.660 0.000 2.292 129 K HA 0.716 5.036 4.320 0.000 0.000 0.257 129 K C -1.256 174.957 176.600 -0.647 0.000 0.940 129 K CA -0.591 55.379 56.287 -0.528 0.000 0.811 129 K CB 1.933 34.275 32.500 -0.262 0.000 1.120 129 K HN 0.276 nan 8.250 nan 0.000 0.428 130 F N 1.526 121.344 119.950 -0.219 0.000 2.579 130 F HA 0.499 5.027 4.527 0.000 0.000 0.324 130 F C -0.332 175.476 175.800 0.013 0.000 1.058 130 F CA -1.044 56.874 58.000 -0.136 0.000 0.944 130 F CB 1.308 40.185 39.000 -0.205 0.000 1.245 130 F HN 0.230 nan 8.300 nan 0.000 0.477 131 L N 3.526 124.905 121.223 0.261 0.000 2.353 131 L HA 0.537 4.877 4.340 0.000 0.000 0.270 131 L C -1.549 175.435 176.870 0.189 0.000 1.003 131 L CA -0.340 54.628 54.840 0.213 0.000 0.862 131 L CB 0.520 42.659 42.059 0.134 0.000 1.221 131 L HN 0.478 nan 8.230 nan 0.000 0.430 132 L N 5.314 126.645 121.223 0.181 0.000 2.276 132 L HA 0.786 5.126 4.340 0.000 0.000 0.286 132 L C 0.076 177.068 176.870 0.205 0.000 1.061 132 L CA -0.143 54.758 54.840 0.103 0.000 0.807 132 L CB 1.330 43.448 42.059 0.099 0.000 1.177 132 L HN 0.693 nan 8.230 nan 0.000 0.429 133 A N 3.191 126.128 122.820 0.195 0.000 2.486 133 A HA 0.625 4.945 4.320 0.000 0.000 0.300 133 A C -1.952 175.801 177.584 0.281 0.000 1.048 133 A CA -0.459 51.727 52.037 0.247 0.000 0.696 133 A CB 1.473 20.578 19.000 0.176 0.000 1.278 133 A HN 0.520 nan 8.150 nan 0.000 0.405 134 Y N 1.663 122.044 120.300 0.134 0.000 2.328 134 Y HA 0.680 5.230 4.550 0.000 0.000 0.336 134 Y C -0.648 175.307 175.900 0.092 0.000 0.960 134 Y CA -1.405 56.760 58.100 0.107 0.000 1.134 134 Y CB 1.847 40.368 38.460 0.102 0.000 1.166 134 Y HN 0.466 nan 8.280 nan 0.000 0.464 135 S N 9.263 124.925 115.700 -0.063 0.000 2.530 135 S HA 0.451 4.921 4.470 0.000 0.000 0.322 135 S C -2.714 171.617 174.600 -0.447 0.000 1.085 135 S CA -1.331 56.721 58.200 -0.247 0.000 1.096 135 S CB 1.277 64.500 63.200 0.039 0.000 0.988 135 S HN 0.537 nan 8.310 nan 0.000 0.466 136 P HA 0.137 nan 4.420 nan 0.000 0.269 136 P C -2.365 174.752 177.300 -0.305 0.000 1.217 136 P CA -0.919 61.886 63.100 -0.492 0.000 0.783 136 P CB -0.280 31.177 31.700 -0.406 0.000 0.898 137 P HA 0.166 nan 4.420 nan 0.000 0.274 137 P C 0.400 177.605 177.300 -0.158 0.000 1.231 137 P CA 0.334 63.255 63.100 -0.298 0.000 0.790 137 P CB 0.930 32.458 31.700 -0.286 0.000 0.951 138 G N 0.341 109.099 108.800 -0.070 0.000 4.386 138 G HA2 0.145 4.105 3.960 0.000 0.000 0.185 138 G HA3 0.145 4.105 3.960 0.000 0.000 0.185 138 G C 0.067 174.973 174.900 0.009 0.000 1.725 138 G CA 0.397 45.469 45.100 -0.047 0.000 0.941 138 G HN 0.803 nan 8.290 nan 0.000 0.315 139 A N 0.584 123.425 122.820 0.036 0.000 2.378 139 A HA 0.863 5.183 4.320 0.000 0.000 0.293 139 A C 1.352 179.017 177.584 0.136 0.000 1.250 139 A CA 0.917 52.988 52.037 0.057 0.000 0.915 139 A CB -0.077 18.942 19.000 0.031 0.000 1.402 139 A HN 1.688 nan 8.150 nan 0.000 0.502 140 G N -1.355 107.504 108.800 0.097 0.000 2.441 140 G HA2 0.504 4.464 3.960 0.000 0.000 0.258 140 G HA3 0.504 4.464 3.960 0.000 0.000 0.258 140 G C 0.272 175.231 174.900 0.100 0.000 1.487 140 G CA 0.307 45.460 45.100 0.088 0.000 1.058 140 G HN 1.537 nan 8.290 nan 0.000 0.552 141 A N 0.285 122.987 122.820 -0.197 0.000 2.324 141 A HA 0.723 5.043 4.320 0.000 0.000 0.330 141 A C -2.077 175.458 177.584 -0.083 0.000 1.165 141 A CA -1.305 50.485 52.037 -0.413 0.000 0.813 141 A CB 0.997 19.461 19.000 -0.893 0.000 1.197 141 A HN 0.523 nan 8.150 nan 0.000 0.484 142 P HA 0.092 nan 4.420 nan 0.000 0.265 142 P C 0.266 177.676 177.300 0.184 0.000 1.193 142 P CA 0.422 63.569 63.100 0.078 0.000 0.765 142 P CB 0.706 32.471 31.700 0.109 0.000 0.823 143 T N -1.817 112.800 114.554 0.105 0.000 3.275 143 T HA 0.256 4.606 4.350 0.000 0.000 0.298 143 T C 0.194 174.963 174.700 0.115 0.000 0.988 143 T CA -0.220 62.012 62.100 0.220 0.000 0.936 143 T CB -0.193 68.733 68.868 0.096 0.000 1.159 143 T HN 0.386 nan 8.240 nan 0.000 0.519 144 T N 0.687 115.063 114.554 -0.296 0.000 2.868 144 T HA 0.466 4.816 4.350 0.000 0.000 0.306 144 T C 0.653 174.615 174.700 -1.230 0.000 1.224 144 T CA -0.963 60.826 62.100 -0.517 0.000 1.012 144 T CB 3.003 71.696 68.868 -0.292 0.000 1.221 144 T HN 0.040 nan 8.240 nan 0.000 0.499 145 R N 0.820 120.698 120.500 -1.037 0.000 2.096 145 R HA 0.044 4.384 4.340 0.000 0.000 0.235 145 R C 0.985 176.840 176.300 -0.740 0.000 1.127 145 R CA 1.176 56.600 56.100 -1.126 0.000 0.968 145 R CB 0.034 30.045 30.300 -0.483 0.000 0.861 145 R HN 0.466 nan 8.270 nan 0.000 0.440 146 K N 0.349 120.462 120.400 -0.477 0.000 2.187 146 K HA -0.071 4.249 4.320 0.000 0.000 0.247 146 K C -0.118 176.277 176.600 -0.343 0.000 1.019 146 K CA 0.680 56.772 56.287 -0.325 0.000 0.893 146 K CB 0.502 32.872 32.500 -0.216 0.000 1.025 146 K HN 0.281 nan 8.250 nan 0.000 0.500 147 E N -0.912 119.145 120.200 -0.238 0.000 4.231 147 E HA -0.358 3.992 4.350 0.000 0.000 0.174 147 E C 1.301 177.781 176.600 -0.199 0.000 1.158 147 E CA 1.415 57.703 56.400 -0.186 0.000 2.501 147 E CB -1.710 27.885 29.700 -0.176 0.000 1.722 147 E HN 0.703 nan 8.360 nan 0.000 0.491 148 A N 1.146 123.778 122.820 -0.314 0.000 1.902 148 A HA -0.187 4.133 4.320 0.000 0.000 0.217 148 A C 2.266 179.691 177.584 -0.266 0.000 1.181 148 A CA 3.179 55.068 52.037 -0.246 0.000 0.623 148 A CB -0.735 18.006 19.000 -0.431 0.000 0.818 148 A HN 0.470 nan 8.150 nan 0.000 0.443 149 M N -0.722 118.638 119.600 -0.401 0.000 2.460 149 M HA 0.124 4.604 4.480 0.000 0.000 0.263 149 M C 1.228 177.352 176.300 -0.294 0.000 1.071 149 M CA 1.519 56.501 55.300 -0.530 0.000 1.096 149 M CB -0.784 31.520 32.600 -0.492 0.000 1.408 149 M HN 0.175 nan 8.290 nan 0.000 0.463 150 L N 0.432 121.556 121.223 -0.165 0.000 2.610 150 L HA 0.234 4.574 4.340 0.000 0.000 0.232 150 L C 1.511 178.366 176.870 -0.027 0.000 1.149 150 L CA -0.075 54.722 54.840 -0.070 0.000 0.872 150 L CB -1.190 40.824 42.059 -0.076 0.000 0.992 150 L HN 0.537 nan 8.230 nan 0.000 0.447 151 G N -0.682 108.103 108.800 -0.025 0.000 2.583 151 G HA2 0.288 4.248 3.960 0.000 0.000 0.280 151 G HA3 0.288 4.248 3.960 0.000 0.000 0.280 151 G C -0.475 174.501 174.900 0.127 0.000 1.376 151 G CA -0.309 44.790 45.100 -0.002 0.000 1.043 151 G HN -0.084 nan 8.290 nan 0.000 0.538 152 T N 1.180 115.777 114.554 0.073 0.000 2.814 152 T HA 0.457 4.807 4.350 0.000 0.000 0.297 152 T C -0.123 174.733 174.700 0.261 0.000 0.956 152 T CA 0.146 62.329 62.100 0.137 0.000 1.123 152 T CB 0.079 69.017 68.868 0.116 0.000 0.902 152 T HN 0.710 nan 8.240 nan 0.000 0.528 153 H N 0.015 119.134 119.070 0.081 0.000 2.960 153 H HA 0.741 5.297 4.556 0.000 0.000 0.323 153 H C -1.955 173.432 175.328 0.098 0.000 1.326 153 H CA -1.062 55.046 56.048 0.101 0.000 1.124 153 H CB 0.845 30.654 29.762 0.078 0.000 1.853 153 H HN 0.352 nan 8.280 nan 0.000 0.536 154 V N 1.639 121.665 119.914 0.186 0.000 2.808 154 V HA 0.307 4.427 4.120 0.000 0.000 0.308 154 V C -0.088 176.150 176.094 0.240 0.000 1.099 154 V CA -0.681 61.694 62.300 0.124 0.000 0.920 154 V CB 2.152 34.056 31.823 0.135 0.000 1.014 154 V HN 0.626 nan 8.190 nan 0.000 0.425 155 I N 3.864 124.562 120.570 0.213 0.000 2.312 155 I HA 0.272 4.442 4.170 0.000 0.000 0.290 155 I C -1.004 175.278 176.117 0.275 0.000 1.008 155 I CA -0.223 61.218 61.300 0.235 0.000 1.226 155 I CB 0.989 39.092 38.000 0.172 0.000 1.371 155 I HN 0.755 nan 8.210 nan 0.000 0.468 156 W N 8.848 130.209 121.300 0.103 0.000 2.291 156 W HA 0.342 5.002 4.660 0.000 0.000 0.312 156 W C -0.482 176.080 176.519 0.072 0.000 1.061 156 W CA -1.144 56.262 57.345 0.101 0.000 1.296 156 W CB 0.711 30.253 29.460 0.137 0.000 1.223 156 W HN 0.412 nan 8.180 nan 0.000 0.421 157 D N 3.948 124.401 120.400 0.087 0.000 2.210 157 D HA 0.283 4.923 4.640 0.000 0.000 0.249 157 D C -0.918 175.225 176.300 -0.262 0.000 1.078 157 D CA -0.387 53.516 54.000 -0.162 0.000 0.875 157 D CB 1.552 42.328 40.800 -0.041 0.000 1.175 157 D HN 0.110 nan 8.370 nan 0.000 0.440 158 V N 4.657 124.285 119.914 -0.478 0.000 2.267 158 V HA 0.515 4.635 4.120 0.000 0.000 0.254 158 V C 1.180 177.202 176.094 -0.120 0.000 1.144 158 V CA -0.018 62.060 62.300 -0.369 0.000 0.992 158 V CB 0.062 31.447 31.823 -0.731 0.000 1.199 158 V HN 0.669 nan 8.190 nan 0.000 0.493 159 G N 2.065 110.887 108.800 0.036 0.000 2.940 159 G HA2 0.389 4.349 3.960 0.000 0.000 0.164 159 G HA3 0.389 4.349 3.960 0.000 0.000 0.164 159 G C 0.669 175.634 174.900 0.108 0.000 1.326 159 G CA -0.519 44.612 45.100 0.052 0.000 1.020 159 G HN 0.490 nan 8.290 nan 0.000 0.586 160 L N -0.438 120.846 121.223 0.101 0.000 2.079 160 L HA 0.058 4.398 4.340 0.000 0.000 0.210 160 L C 1.206 178.165 176.870 0.149 0.000 1.081 160 L CA 1.342 56.250 54.840 0.113 0.000 0.752 160 L CB -0.502 41.608 42.059 0.086 0.000 0.896 160 L HN 0.234 nan 8.230 nan 0.000 0.433 161 Q N 0.323 120.221 119.800 0.163 0.000 2.348 161 Q HA 0.087 4.427 4.340 0.000 0.000 0.251 161 Q C 1.297 177.482 176.000 0.308 0.000 1.113 161 Q CA 0.680 56.598 55.803 0.191 0.000 0.902 161 Q CB 0.559 29.396 28.738 0.166 0.000 1.333 161 Q HN 0.546 nan 8.270 nan 0.000 0.457 162 S N 0.064 115.948 115.700 0.306 0.000 2.558 162 S HA 0.102 4.572 4.470 0.000 0.000 0.217 162 S C 0.561 175.431 174.600 0.450 0.000 0.975 162 S CA -0.387 58.086 58.200 0.455 0.000 0.912 162 S CB 0.485 63.911 63.200 0.377 0.000 0.776 162 S HN 0.223 nan 8.310 nan 0.000 0.526 163 S N 1.249 117.072 115.700 0.205 0.000 2.530 163 S HA 0.540 5.010 4.470 0.000 0.000 0.322 163 S C -0.687 173.770 174.600 -0.239 0.000 1.085 163 S CA -0.714 57.472 58.200 -0.023 0.000 1.096 163 S CB 1.147 64.363 63.200 0.028 0.000 0.988 163 S HN 0.525 nan 8.310 nan 0.000 0.466 164 C N 4.247 123.131 119.300 -0.693 0.000 2.355 164 C HA 0.709 5.169 4.460 0.000 0.000 0.332 164 C C -0.148 174.647 174.990 -0.324 0.000 1.255 164 C CA -0.291 58.322 59.018 -0.675 0.000 1.792 164 C CB -0.010 26.884 27.740 -1.409 0.000 2.300 164 C HN 0.677 nan 8.230 nan 0.000 0.515 165 V N 7.684 127.509 119.914 -0.148 0.000 2.294 165 V HA 0.281 4.401 4.120 0.000 0.000 0.272 165 V C 0.119 176.226 176.094 0.021 0.000 1.027 165 V CA -0.340 61.924 62.300 -0.060 0.000 0.823 165 V CB 0.681 32.481 31.823 -0.039 0.000 1.030 165 V HN 0.784 nan 8.190 nan 0.000 0.457 166 L N 5.480 126.759 121.223 0.093 0.000 2.439 166 L HA 0.593 4.933 4.340 0.000 0.000 0.261 166 L C -0.185 176.748 176.870 0.106 0.000 1.153 166 L CA 0.239 55.171 54.840 0.152 0.000 0.808 166 L CB 1.331 43.559 42.059 0.282 0.000 1.126 166 L HN 0.692 nan 8.230 nan 0.000 0.460 167 C N 6.140 125.508 119.300 0.114 0.000 2.949 167 C HA 0.441 4.901 4.460 0.000 0.000 0.306 167 C C -0.463 174.597 174.990 0.116 0.000 1.045 167 C CA -1.018 58.058 59.018 0.095 0.000 1.414 167 C CB -0.770 27.018 27.740 0.081 0.000 1.854 167 C HN 0.599 nan 8.230 nan 0.000 0.487 168 I N 7.371 127.990 120.570 0.082 0.000 2.576 168 I HA 0.189 4.359 4.170 0.000 0.000 0.288 168 I C -1.499 174.694 176.117 0.126 0.000 1.126 168 I CA -1.792 59.521 61.300 0.021 0.000 1.362 168 I CB -0.422 37.466 38.000 -0.187 0.000 1.419 168 I HN 0.451 nan 8.210 nan 0.000 0.533 169 P HA 0.017 nan 4.420 nan 0.000 0.276 169 P C -0.417 177.052 177.300 0.282 0.000 1.244 169 P CA -0.655 62.581 63.100 0.225 0.000 0.801 169 P CB 1.113 32.924 31.700 0.185 0.000 1.006 170 W N 4.603 125.946 121.300 0.071 0.000 2.356 170 W HA 0.393 5.053 4.660 0.000 0.000 0.311 170 W C -1.391 175.122 176.519 -0.010 0.000 1.328 170 W CA -0.238 57.115 57.345 0.014 0.000 1.251 170 W CB 0.187 29.611 29.460 -0.060 0.000 1.280 170 W HN 0.212 nan 8.180 nan 0.000 0.524 171 I N 6.718 126.937 120.570 -0.586 0.000 2.563 171 I HA 0.082 4.252 4.170 0.000 0.000 0.281 171 I C -0.388 175.258 176.117 -0.785 0.000 1.110 171 I CA -0.169 60.815 61.300 -0.526 0.000 1.073 171 I CB 1.592 39.464 38.000 -0.213 0.000 1.215 171 I HN 0.241 nan 8.210 nan 0.000 0.460 172 S N 4.209 119.364 115.700 -0.908 0.000 2.579 172 S HA 0.287 4.757 4.470 0.000 0.000 0.272 172 S C 0.553 174.881 174.600 -0.454 0.000 1.141 172 S CA -0.585 57.158 58.200 -0.761 0.000 0.843 172 S CB 2.019 64.559 63.200 -1.100 0.000 1.122 172 S HN 0.639 nan 8.310 nan 0.000 0.468 173 Q N 1.667 121.260 119.800 -0.345 0.000 2.230 173 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 173 Q C 0.747 176.653 176.000 -0.157 0.000 0.963 173 Q CA 1.409 57.075 55.803 -0.228 0.000 0.866 173 Q CB -0.877 27.730 28.738 -0.217 0.000 0.931 173 Q HN 0.773 nan 8.270 nan 0.000 0.452 174 T N -2.873 111.590 114.554 -0.150 0.000 2.950 174 T HA 0.332 4.682 4.350 0.000 0.000 0.288 174 T C 0.818 175.529 174.700 0.019 0.000 1.035 174 T CA -0.705 61.383 62.100 -0.019 0.000 1.028 174 T CB 1.291 70.184 68.868 0.041 0.000 1.109 174 T HN 0.116 nan 8.240 nan 0.000 0.514 175 H N 0.048 119.147 119.070 0.049 0.000 2.326 175 H HA 0.048 4.604 4.556 0.000 0.000 0.301 175 H C -0.043 175.156 175.328 -0.214 0.000 1.081 175 H CA 1.643 57.669 56.048 -0.036 0.000 1.334 175 H CB 0.056 29.748 29.762 -0.116 0.000 1.385 175 H HN 0.542 nan 8.280 nan 0.000 0.504 176 Y N -0.321 120.014 120.300 0.060 0.000 2.602 176 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 176 Y C 0.482 176.252 175.900 -0.216 0.000 1.114 176 Y CA -0.834 57.161 58.100 -0.175 0.000 1.182 176 Y CB 1.385 39.705 38.460 -0.232 0.000 1.305 176 Y HN -0.198 nan 8.280 nan 0.000 0.502 177 R N 0.277 120.635 120.500 -0.236 0.000 2.750 177 R HA 0.370 4.710 4.340 0.000 0.000 0.281 177 R C -1.480 174.778 176.300 -0.069 0.000 0.972 177 R CA -1.117 54.824 56.100 -0.266 0.000 0.912 177 R CB 1.766 31.851 30.300 -0.358 0.000 1.187 177 R HN 0.693 nan 8.270 nan 0.000 0.464 178 Y N 0.228 120.605 120.300 0.128 0.000 2.550 178 Y HA -0.101 4.449 4.550 0.000 0.000 0.343 178 Y C 1.619 177.770 175.900 0.418 0.000 1.245 178 Y CA -0.195 58.052 58.100 0.244 0.000 1.462 178 Y CB 0.897 39.475 38.460 0.197 0.000 1.340 178 Y HN 0.358 nan 8.280 nan 0.000 0.604 179 V N 3.516 123.798 119.914 0.613 0.000 2.871 179 V HA -0.051 4.069 4.120 0.000 0.000 0.256 179 V C 0.486 176.781 176.094 0.334 0.000 1.082 179 V CA 0.595 63.195 62.300 0.501 0.000 1.105 179 V CB -0.139 31.904 31.823 0.367 0.000 0.713 179 V HN 0.492 nan 8.190 nan 0.000 0.473 180 V N 0.421 120.510 119.914 0.291 0.000 3.170 180 V HA 0.243 4.363 4.120 0.000 0.000 0.309 180 V C 0.565 176.799 176.094 0.233 0.000 1.071 180 V CA -0.549 61.863 62.300 0.186 0.000 1.063 180 V CB 1.395 33.271 31.823 0.088 0.000 1.123 180 V HN 0.372 nan 8.190 nan 0.000 0.464 181 M N 3.506 123.212 119.600 0.176 0.000 2.264 181 M HA 0.207 4.687 4.480 0.000 0.000 0.340 181 M C -0.867 175.542 176.300 0.181 0.000 1.420 181 M CA 0.129 55.541 55.300 0.187 0.000 1.254 181 M CB -0.432 32.257 32.600 0.150 0.000 1.575 181 M HN 0.767 nan 8.290 nan 0.000 0.452 182 D N 3.414 123.957 120.400 0.239 0.000 2.492 182 D HA 0.099 4.739 4.640 0.000 0.000 0.248 182 D C 0.290 176.728 176.300 0.230 0.000 1.101 182 D CA -0.149 54.003 54.000 0.253 0.000 0.840 182 D CB 1.651 42.701 40.800 0.417 0.000 1.209 182 D HN 0.627 nan 8.370 nan 0.000 0.524 183 E N 2.806 123.115 120.200 0.182 0.000 2.267 183 E HA -0.224 4.126 4.350 0.000 0.000 0.197 183 E C 1.277 177.947 176.600 0.115 0.000 0.998 183 E CA 1.067 57.547 56.400 0.134 0.000 0.830 183 E CB -0.264 29.506 29.700 0.115 0.000 0.751 183 E HN 0.615 nan 8.360 nan 0.000 0.491 184 Y N -0.137 120.216 120.300 0.088 0.000 2.200 184 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 184 Y C 1.826 177.732 175.900 0.011 0.000 1.137 184 Y CA 1.835 59.966 58.100 0.053 0.000 1.163 184 Y CB -0.240 38.270 38.460 0.083 0.000 0.988 184 Y HN -0.001 nan 8.280 nan 0.000 0.518 185 T N 1.746 116.360 114.554 0.100 0.000 3.284 185 T HA 0.517 4.868 4.350 0.000 0.000 0.249 185 T C 0.162 174.861 174.700 -0.001 0.000 0.944 185 T CA 0.012 62.104 62.100 -0.013 0.000 0.919 185 T CB -1.514 67.399 68.868 0.075 0.000 1.089 185 T HN 0.482 nan 8.240 nan 0.000 0.576 186 A N -0.351 122.445 122.820 -0.040 0.000 2.547 186 A HA 0.517 4.837 4.320 0.000 0.000 0.233 186 A C 1.535 179.087 177.584 -0.053 0.000 1.067 186 A CA 0.263 52.290 52.037 -0.018 0.000 0.763 186 A CB 0.019 18.984 19.000 -0.059 0.000 1.007 186 A HN 0.612 nan 8.150 nan 0.000 0.506 187 G N -0.095 108.708 108.800 0.006 0.000 3.062 187 G HA2 0.555 4.515 3.960 0.000 0.000 0.228 187 G HA3 0.555 4.515 3.960 0.000 0.000 0.228 187 G C 0.859 175.773 174.900 0.024 0.000 1.094 187 G CA 0.813 45.938 45.100 0.042 0.000 0.782 187 G HN 2.274 nan 8.290 nan 0.000 0.541 188 G N -0.751 107.933 108.800 -0.193 0.000 2.549 188 G HA2 -0.011 3.949 3.960 0.000 0.000 0.404 188 G HA3 -0.011 3.949 3.960 0.000 0.000 0.404 188 G C -1.017 173.678 174.900 -0.341 0.000 1.292 188 G CA -0.805 44.085 45.100 -0.350 0.000 0.935 188 G HN 0.483 nan 8.290 nan 0.000 0.512 189 Y N -1.084 119.383 120.300 0.279 0.000 2.425 189 Y HA 0.721 5.271 4.550 0.000 0.000 0.344 189 Y C 0.605 176.632 175.900 0.213 0.000 0.969 189 Y CA -1.117 57.098 58.100 0.192 0.000 1.052 189 Y CB 2.085 40.618 38.460 0.122 0.000 1.215 189 Y HN 0.512 nan 8.280 nan 0.000 0.451 190 I N 3.677 124.340 120.570 0.155 0.000 2.355 190 I HA 0.426 4.596 4.170 0.000 0.000 0.288 190 I C -0.647 175.408 176.117 -0.104 0.000 0.999 190 I CA -0.367 60.914 61.300 -0.032 0.000 1.163 190 I CB 1.600 39.360 38.000 -0.400 0.000 1.316 190 I HN 0.712 nan 8.210 nan 0.000 0.454 191 T N 1.859 116.410 114.554 -0.004 0.000 2.906 191 T HA 0.536 4.886 4.350 0.000 0.000 0.295 191 T C -0.919 173.549 174.700 -0.387 0.000 1.075 191 T CA -0.803 61.180 62.100 -0.195 0.000 1.005 191 T CB 2.106 71.028 68.868 0.091 0.000 1.136 191 T HN 0.609 nan 8.240 nan 0.000 0.498 192 C N 2.249 120.922 119.300 -1.044 0.000 2.535 192 C HA 0.895 5.356 4.460 0.000 0.000 0.319 192 C C -1.988 172.427 174.990 -0.957 0.000 1.171 192 C CA -0.598 57.854 59.018 -0.943 0.000 1.394 192 C CB -0.320 26.463 27.740 -1.595 0.000 1.990 192 C HN 0.916 nan 8.230 nan 0.000 0.466 193 W N 2.883 124.005 121.300 -0.296 0.000 3.031 193 W HA 0.515 5.175 4.660 0.000 0.000 0.337 193 W C -1.097 175.396 176.519 -0.043 0.000 1.187 193 W CA -0.837 56.413 57.345 -0.159 0.000 1.166 193 W CB 0.339 29.748 29.460 -0.084 0.000 1.437 193 W HN 0.587 nan 8.180 nan 0.000 0.551 194 Y N 1.986 122.477 120.300 0.317 0.000 2.537 194 Y HA 0.044 4.595 4.550 0.000 0.000 0.339 194 Y C 1.677 177.603 175.900 0.042 0.000 1.066 194 Y CA 0.389 58.579 58.100 0.151 0.000 1.357 194 Y CB 0.807 39.310 38.460 0.071 0.000 1.175 194 Y HN 0.490 nan 8.280 nan 0.000 0.525 195 Q N 1.561 121.383 119.800 0.037 0.000 2.250 195 Q HA 0.077 4.417 4.340 0.000 0.000 0.200 195 Q C -0.380 175.591 176.000 -0.048 0.000 0.941 195 Q CA 0.973 56.772 55.803 -0.006 0.000 0.872 195 Q CB 0.685 29.400 28.738 -0.038 0.000 0.965 195 Q HN 0.672 nan 8.270 nan 0.000 0.480 196 T N 1.081 115.567 114.554 -0.114 0.000 3.755 196 T HA 0.161 4.511 4.350 0.000 0.000 0.327 196 T C -1.136 173.468 174.700 -0.161 0.000 0.801 196 T CA -0.750 61.275 62.100 -0.125 0.000 1.026 196 T CB 0.229 69.006 68.868 -0.152 0.000 1.040 196 T HN 0.427 nan 8.240 nan 0.000 0.470 197 N N 1.960 120.596 118.700 -0.106 0.000 1.914 197 N HA -0.162 4.578 4.740 0.000 0.000 0.307 197 N C -0.261 175.161 175.510 -0.147 0.000 1.207 197 N CA 0.253 53.215 53.050 -0.147 0.000 0.818 197 N CB 0.204 38.587 38.487 -0.173 0.000 1.034 197 N HN 0.483 nan 8.380 nan 0.000 0.488 198 I N 2.948 123.463 120.570 -0.092 0.000 2.505 198 I HA 0.037 4.207 4.170 0.000 0.000 0.287 198 I C -0.205 175.881 176.117 -0.050 0.000 1.104 198 I CA 0.192 61.458 61.300 -0.057 0.000 1.387 198 I CB 0.139 38.197 38.000 0.097 0.000 1.404 198 I HN 0.266 nan 8.210 nan 0.000 0.528 199 V N 7.894 127.766 119.914 -0.069 0.000 2.427 199 V HA 0.536 4.656 4.120 0.000 0.000 0.286 199 V C -0.009 176.077 176.094 -0.015 0.000 1.034 199 V CA -0.499 61.773 62.300 -0.046 0.000 0.893 199 V CB 1.779 33.564 31.823 -0.062 0.000 0.982 199 V HN 0.396 nan 8.190 nan 0.000 0.452 200 V N 6.242 126.157 119.914 0.000 0.000 2.925 200 V HA 0.573 4.693 4.120 0.000 0.000 0.311 200 V C -1.949 174.152 176.094 0.011 0.000 1.104 200 V CA -1.083 61.229 62.300 0.019 0.000 0.954 200 V CB 2.501 34.347 31.823 0.038 0.000 1.022 200 V HN 0.861 nan 8.190 nan 0.000 0.427 201 P HA 0.524 nan 4.420 nan 0.000 0.293 201 P C -0.692 176.615 177.300 0.012 0.000 1.304 201 P CA -0.400 62.706 63.100 0.010 0.000 0.767 201 P CB 0.888 32.595 31.700 0.012 0.000 1.247 202 A N -0.230 122.595 122.820 0.009 0.000 2.407 202 A HA 0.230 4.550 4.320 0.000 0.000 0.248 202 A C 0.524 178.115 177.584 0.012 0.000 1.082 202 A CA 0.150 52.192 52.037 0.009 0.000 0.785 202 A CB -0.764 18.240 19.000 0.006 0.000 1.020 202 A HN 0.714 nan 8.150 nan 0.000 0.489 203 D N -1.659 118.749 120.400 0.012 0.000 3.041 203 D HA -0.166 4.474 4.640 0.000 0.000 0.220 203 D C 0.088 176.400 176.300 0.018 0.000 1.157 203 D CA 1.627 55.636 54.000 0.014 0.000 0.876 203 D CB -1.568 39.239 40.800 0.012 0.000 1.107 203 D HN 1.150 nan 8.370 nan 0.000 0.422 204 A N 0.250 123.083 122.820 0.022 0.000 2.371 204 A HA 0.566 4.886 4.320 0.000 0.000 0.311 204 A C 0.071 177.676 177.584 0.034 0.000 1.068 204 A CA -0.536 51.519 52.037 0.030 0.000 0.744 204 A CB 1.752 20.773 19.000 0.037 0.000 1.239 204 A HN -0.055 nan 8.150 nan 0.000 0.435 205 Q N 1.050 120.871 119.800 0.036 0.000 2.286 205 Q HA 0.161 4.501 4.340 0.000 0.000 0.290 205 Q C 1.093 177.126 176.000 0.055 0.000 1.049 205 Q CA 1.152 56.978 55.803 0.038 0.000 0.923 205 Q CB 0.581 29.338 28.738 0.031 0.000 1.183 205 Q HN 0.795 nan 8.270 nan 0.000 0.383 206 S N 1.999 117.729 115.700 0.050 0.000 2.362 206 S HA -0.052 4.418 4.470 0.000 0.000 0.221 206 S C -0.216 174.438 174.600 0.090 0.000 1.032 206 S CA 0.941 59.178 58.200 0.062 0.000 0.973 206 S CB -0.181 63.043 63.200 0.039 0.000 0.849 206 S HN 0.779 nan 8.310 nan 0.000 0.465 207 D N 0.978 121.423 120.400 0.074 0.000 2.256 207 D HA 0.569 5.209 4.640 0.000 0.000 0.250 207 D C -0.332 176.011 176.300 0.072 0.000 1.093 207 D CA -0.569 53.484 54.000 0.089 0.000 0.882 207 D CB 0.662 41.502 40.800 0.066 0.000 1.185 207 D HN 0.196 nan 8.370 nan 0.000 0.437 208 C N 1.168 120.521 119.300 0.088 0.000 3.307 208 C HA 0.702 5.162 4.460 0.000 0.000 0.350 208 C C -0.794 174.190 174.990 -0.009 0.000 1.549 208 C CA -1.029 57.981 59.018 -0.013 0.000 1.396 208 C CB 1.819 29.492 27.740 -0.112 0.000 1.970 208 C HN 0.511 nan 8.230 nan 0.000 0.441 209 K N 0.906 121.243 120.400 -0.105 0.000 2.422 209 K HA 0.706 5.026 4.320 0.000 0.000 0.251 209 K C -1.446 175.121 176.600 -0.054 0.000 0.933 209 K CA -0.196 56.067 56.287 -0.040 0.000 0.798 209 K CB 1.898 34.382 32.500 -0.027 0.000 1.238 209 K HN 0.617 nan 8.250 nan 0.000 0.428 210 I N 3.281 123.877 120.570 0.043 0.000 2.474 210 I HA 0.393 4.563 4.170 0.000 0.000 0.294 210 I C -0.217 175.936 176.117 0.060 0.000 1.005 210 I CA -1.000 60.370 61.300 0.116 0.000 1.113 210 I CB 1.378 39.504 38.000 0.209 0.000 1.289 210 I HN 0.231 nan 8.210 nan 0.000 0.436 211 L N 5.203 126.417 121.223 -0.014 0.000 2.331 211 L HA 0.567 4.907 4.340 0.000 0.000 0.275 211 L C -0.595 176.023 176.870 -0.420 0.000 1.022 211 L CA -0.631 54.101 54.840 -0.181 0.000 0.812 211 L CB 2.036 43.964 42.059 -0.218 0.000 1.257 211 L HN 0.631 nan 8.230 nan 0.000 0.435 212 C N 2.848 121.855 119.300 -0.488 0.000 2.441 212 C HA 0.734 5.194 4.460 0.000 0.000 0.318 212 C C -0.826 173.812 174.990 -0.586 0.000 1.222 212 C CA -0.600 58.014 59.018 -0.673 0.000 1.474 212 C CB 0.430 27.957 27.740 -0.355 0.000 2.125 212 C HN 0.542 nan 8.230 nan 0.000 0.479 213 F N 4.875 124.607 119.950 -0.364 0.000 2.508 213 F HA 0.741 5.268 4.527 0.000 0.000 0.325 213 F C 0.589 176.226 175.800 -0.271 0.000 1.090 213 F CA -0.918 56.921 58.000 -0.269 0.000 0.945 213 F CB 1.091 39.956 39.000 -0.226 0.000 1.156 213 F HN 0.699 nan 8.300 nan 0.000 0.463 214 V N 1.145 121.046 119.914 -0.022 0.000 2.667 214 V HA 0.907 5.027 4.120 0.000 0.000 0.308 214 V C -0.339 175.693 176.094 -0.104 0.000 1.048 214 V CA -0.633 61.617 62.300 -0.084 0.000 0.928 214 V CB 1.976 33.739 31.823 -0.100 0.000 1.004 214 V HN 0.870 nan 8.190 nan 0.000 0.444 215 S N 2.247 117.869 115.700 -0.131 0.000 2.597 215 S HA 0.866 5.336 4.470 0.000 0.000 0.274 215 S C -0.565 173.906 174.600 -0.214 0.000 1.132 215 S CA -0.101 57.994 58.200 -0.176 0.000 0.835 215 S CB 0.864 63.984 63.200 -0.133 0.000 1.092 215 S HN 2.552 nan 8.310 nan 0.000 0.457 216 A N 0.459 123.089 122.820 -0.317 0.000 2.293 216 A HA 0.751 5.071 4.320 0.000 0.000 0.302 216 A C 0.368 177.882 177.584 -0.118 0.000 1.119 216 A CA -0.616 51.206 52.037 -0.358 0.000 0.823 216 A CB 0.138 18.608 19.000 -0.883 0.000 1.097 216 A HN 1.074 nan 8.150 nan 0.000 0.491 217 C N 0.730 120.045 119.300 0.025 0.000 2.411 217 C HA 0.236 4.696 4.460 0.000 0.000 0.358 217 C C 2.026 177.066 174.990 0.083 0.000 1.349 217 C CA -0.096 58.959 59.018 0.061 0.000 2.326 217 C CB 0.470 28.270 27.740 0.099 0.000 2.166 217 C HN 0.996 nan 8.230 nan 0.000 0.609 218 N N 0.695 119.431 118.700 0.060 0.000 2.575 218 N HA -0.095 4.646 4.740 0.000 0.000 0.192 218 N C 0.136 175.683 175.510 0.062 0.000 1.200 218 N CA 1.019 54.101 53.050 0.053 0.000 0.897 218 N CB -0.603 37.904 38.487 0.032 0.000 0.990 218 N HN 0.874 nan 8.380 nan 0.000 0.449 219 D N -2.231 118.218 120.400 0.082 0.000 2.479 219 D HA 0.114 4.754 4.640 0.000 0.000 0.218 219 D C -0.431 175.880 176.300 0.020 0.000 1.177 219 D CA -0.744 53.277 54.000 0.035 0.000 0.830 219 D CB -0.461 40.349 40.800 0.016 0.000 1.014 219 D HN 0.088 nan 8.370 nan 0.000 0.503 220 F N 2.089 122.008 119.950 -0.050 0.000 2.375 220 F HA 0.539 5.066 4.527 0.000 0.000 0.333 220 F C 0.287 176.061 175.800 -0.042 0.000 1.104 220 F CA -0.184 57.786 58.000 -0.049 0.000 1.149 220 F CB 1.220 40.216 39.000 -0.007 0.000 1.190 220 F HN 0.078 nan 8.300 nan 0.000 0.533 221 S N 4.157 119.691 115.700 -0.277 0.000 2.615 221 S HA 0.843 5.313 4.470 0.000 0.000 0.269 221 S C -1.267 173.279 174.600 -0.090 0.000 1.161 221 S CA -0.352 57.817 58.200 -0.051 0.000 0.817 221 S CB 1.363 64.555 63.200 -0.014 0.000 1.131 221 S HN 1.190 nan 8.310 nan 0.000 0.467 222 V N -1.608 118.317 119.914 0.017 0.000 3.114 222 V HA 0.895 5.015 4.120 0.000 0.000 0.308 222 V C -0.994 175.157 176.094 0.095 0.000 1.168 222 V CA -1.072 61.240 62.300 0.019 0.000 1.015 222 V CB 1.606 33.246 31.823 -0.305 0.000 1.050 222 V HN 1.221 nan 8.190 nan 0.000 0.433 223 R N 1.754 122.384 120.500 0.218 0.000 2.817 223 R HA 0.810 5.150 4.340 0.000 0.000 0.268 223 R C -1.093 175.302 176.300 0.158 0.000 1.027 223 R CA -1.139 55.063 56.100 0.169 0.000 0.928 223 R CB 1.649 31.883 30.300 -0.109 0.000 1.228 223 R HN 1.084 nan 8.270 nan 0.000 0.469 224 M N 1.638 121.211 119.600 -0.044 0.000 4.027 224 M HA -0.172 4.308 4.480 0.000 0.000 0.157 224 M C -1.765 174.419 176.300 -0.192 0.000 1.529 224 M CA 0.147 55.337 55.300 -0.183 0.000 1.091 224 M CB -0.207 32.149 32.600 -0.407 0.000 1.345 224 M HN 0.486 nan 8.290 nan 0.000 0.214 225 L N 6.343 127.391 121.223 -0.292 0.000 2.397 225 L HA 0.672 5.013 4.340 0.000 0.000 0.271 225 L C 0.392 177.120 176.870 -0.238 0.000 1.148 225 L CA 0.848 55.430 54.840 -0.431 0.000 0.825 225 L CB 1.014 42.855 42.059 -0.364 0.000 1.117 225 L HN 0.687 nan 8.230 nan 0.000 0.456 226 K N 1.148 121.435 120.400 -0.190 0.000 2.597 226 K HA 0.398 4.719 4.320 0.000 0.000 0.282 226 K C -1.581 174.987 176.600 -0.053 0.000 0.975 226 K CA -0.946 55.279 56.287 -0.103 0.000 0.867 226 K CB 1.182 33.625 32.500 -0.095 0.000 1.465 226 K HN 0.263 nan 8.250 nan 0.000 0.417 227 D N 2.202 122.565 120.400 -0.062 0.000 2.382 227 D HA 0.081 4.721 4.640 0.000 0.000 0.240 227 D C -0.144 176.006 176.300 -0.250 0.000 1.146 227 D CA 0.374 54.331 54.000 -0.071 0.000 0.897 227 D CB 1.199 41.967 40.800 -0.053 0.000 1.197 227 D HN 0.577 nan 8.370 nan 0.000 0.432 228 T N -0.121 114.154 114.554 -0.465 0.000 2.913 228 T HA 0.269 4.619 4.350 0.000 0.000 0.297 228 T C -1.800 172.666 174.700 -0.390 0.000 1.029 228 T CA -1.278 60.443 62.100 -0.631 0.000 1.104 228 T CB 1.079 69.466 68.868 -0.802 0.000 0.964 228 T HN 0.135 nan 8.240 nan 0.000 0.532 229 P HA 0.210 nan 4.420 nan 0.000 0.251 229 P C 0.633 177.850 177.300 -0.139 0.000 1.223 229 P CA 0.074 62.993 63.100 -0.301 0.000 0.796 229 P CB -0.006 31.484 31.700 -0.351 0.000 1.068 230 F N -0.701 119.189 119.950 -0.101 0.000 2.558 230 F HA 0.101 4.628 4.527 0.000 0.000 0.298 230 F C 1.217 176.995 175.800 -0.037 0.000 1.119 230 F CA 0.046 58.005 58.000 -0.068 0.000 1.451 230 F CB -0.164 38.789 39.000 -0.077 0.000 1.091 230 F HN -0.060 nan 8.300 nan 0.000 0.563 231 I N 0.769 121.421 120.570 0.136 0.000 2.439 231 I HA 0.422 4.592 4.170 0.000 0.000 0.285 231 I C 0.076 176.243 176.117 0.083 0.000 1.021 231 I CA -0.360 61.008 61.300 0.113 0.000 1.091 231 I CB 0.574 38.649 38.000 0.125 0.000 1.242 231 I HN 0.004 nan 8.210 nan 0.000 0.439 232 K N 5.556 126.009 120.400 0.088 0.000 2.450 232 K HA 0.895 5.215 4.320 0.000 0.000 0.248 232 K C -0.713 175.946 176.600 0.098 0.000 1.056 232 K CA -0.599 55.726 56.287 0.063 0.000 0.974 232 K CB 1.236 33.763 32.500 0.045 0.000 1.334 232 K HN 0.675 nan 8.250 nan 0.000 0.516 233 Q N -0.639 119.186 119.800 0.042 0.000 2.646 233 Q HA 0.167 4.507 4.340 0.000 0.000 0.260 233 Q C -1.205 174.743 176.000 -0.086 0.000 0.975 233 Q CA -0.416 55.393 55.803 0.010 0.000 0.936 233 Q CB 1.888 30.568 28.738 -0.098 0.000 1.591 233 Q HN 0.722 nan 8.270 nan 0.000 0.412 234 D N 1.010 121.354 120.400 -0.094 0.000 2.463 234 D HA 0.213 4.853 4.640 0.000 0.000 0.237 234 D C -0.444 175.745 176.300 -0.185 0.000 1.013 234 D CA 0.655 54.591 54.000 -0.108 0.000 0.910 234 D CB 0.873 41.652 40.800 -0.036 0.000 1.080 234 D HN 0.494 nan 8.370 nan 0.000 0.498 235 N N -0.673 117.884 118.700 -0.239 0.000 2.902 235 N HA 0.179 4.919 4.740 0.000 0.000 0.268 235 N C -0.986 174.277 175.510 -0.412 0.000 1.450 235 N CA -0.525 52.364 53.050 -0.269 0.000 0.819 235 N CB 0.551 38.987 38.487 -0.085 0.000 1.540 235 N HN -0.186 nan 8.380 nan 0.000 0.545 236 F N 0.808 120.616 119.950 -0.237 0.000 2.471 236 F HA 0.273 4.800 4.527 0.000 0.000 0.353 236 F C 0.906 176.574 175.800 -0.220 0.000 1.113 236 F CA 0.043 57.860 58.000 -0.306 0.000 1.262 236 F CB 0.147 39.062 39.000 -0.142 0.000 1.146 236 F HN 0.250 nan 8.300 nan 0.000 0.578 237 F N 1.100 121.179 119.950 0.216 0.000 2.399 237 F HA 0.454 4.981 4.527 0.000 0.000 0.313 237 F C 0.297 176.155 175.800 0.096 0.000 1.202 237 F CA -0.556 57.514 58.000 0.117 0.000 1.192 237 F CB 0.322 39.374 39.000 0.088 0.000 1.256 237 F HN 0.416 nan 8.300 nan 0.000 0.558 238 Q N 0.000 119.970 119.800 0.284 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.895 55.803 0.154 0.000 1.022 238 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481