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 1mre_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMQWVKQR PGQGLEWIGE DATA SEQUENCE IPSDSYTNYN QKFKGKATLT VDXXXSTAYM QLTSEDSAVY YcANLRGYFX DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGXXX XXXTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 V N 2.715 122.520 119.914 -0.182 0.000 2.530 2 V HA 0.603 4.720 4.120 -0.004 0.000 0.282 2 V C -0.633 175.359 176.094 -0.170 0.000 1.048 2 V CA 0.466 62.659 62.300 -0.178 0.000 0.997 2 V CB 1.194 32.662 31.823 -0.592 0.000 0.987 2 V HN 0.885 nan 8.190 nan 0.000 0.477 3 Q N 5.772 125.579 119.800 0.010 0.000 2.271 3 Q HA 0.499 4.836 4.340 -0.004 0.000 0.268 3 Q C -2.088 173.957 176.000 0.075 0.000 1.021 3 Q CA -0.727 55.089 55.803 0.021 0.000 0.802 3 Q CB 1.988 30.732 28.738 0.010 0.000 1.282 3 Q HN 0.882 nan 8.270 nan 0.000 0.431 4 L N 3.828 125.095 121.223 0.073 0.000 2.295 4 L HA 0.411 4.748 4.340 -0.004 0.000 0.281 4 L C -0.419 176.477 176.870 0.044 0.000 1.018 4 L CA -0.742 54.141 54.840 0.073 0.000 0.841 4 L CB 1.580 43.681 42.059 0.070 0.000 1.218 4 L HN 0.531 nan 8.230 nan 0.000 0.424 5 Q N 3.864 123.676 119.800 0.020 0.000 2.322 5 Q HA 0.374 4.712 4.340 -0.004 0.000 0.256 5 Q C -0.614 175.394 176.000 0.012 0.000 0.960 5 Q CA -0.014 55.798 55.803 0.014 0.000 0.934 5 Q CB 2.345 31.082 28.738 -0.002 0.000 1.200 5 Q HN 0.598 nan 8.270 nan 0.000 0.435 6 Q N 0.238 120.057 119.800 0.032 0.000 2.286 6 Q HA 0.437 4.775 4.340 -0.004 0.000 0.250 6 Q C 0.624 176.649 176.000 0.042 0.000 1.021 6 Q CA -0.652 55.179 55.803 0.047 0.000 0.930 6 Q CB 1.359 30.139 28.738 0.069 0.000 1.266 6 Q HN 0.532 nan 8.270 nan 0.000 0.491 7 S N -0.906 114.828 115.700 0.055 0.000 2.363 7 S HA 0.139 4.606 4.470 -0.004 0.000 0.184 7 S C 0.876 175.492 174.600 0.025 0.000 1.256 7 S CA 0.794 59.018 58.200 0.040 0.000 1.818 7 S CB -0.331 62.900 63.200 0.052 0.000 0.781 7 S HN 0.894 nan 8.310 nan 0.000 0.371 8 G N -0.227 108.587 108.800 0.023 0.000 4.338 8 G HA2 0.446 4.403 3.960 -0.004 0.000 0.195 8 G HA3 0.446 4.403 3.960 -0.004 0.000 0.195 8 G C -0.468 174.429 174.900 -0.005 0.000 1.164 8 G CA 0.324 45.426 45.100 0.003 0.000 0.872 8 G HN 1.007 nan 8.290 nan 0.000 0.301 9 A N -0.329 122.487 122.820 -0.007 0.000 2.587 9 A HA 0.836 5.154 4.320 -0.004 0.000 0.293 9 A C -1.841 175.744 177.584 0.001 0.000 1.087 9 A CA -0.367 51.663 52.037 -0.012 0.000 0.692 9 A CB 1.957 20.930 19.000 -0.045 0.000 1.291 9 A HN 0.174 nan 8.150 nan 0.000 0.407 10 E N 0.712 120.918 120.200 0.010 0.000 2.343 10 E HA 0.303 4.651 4.350 -0.004 0.000 0.286 10 E C -1.957 174.662 176.600 0.032 0.000 0.915 10 E CA -0.323 56.090 56.400 0.021 0.000 0.784 10 E CB 2.058 31.776 29.700 0.029 0.000 1.251 10 E HN 0.592 nan 8.360 nan 0.000 0.407 11 L N 3.154 124.403 121.223 0.043 0.000 2.322 11 L HA 0.659 4.996 4.340 -0.004 0.000 0.281 11 L C -0.594 176.324 176.870 0.080 0.000 1.014 11 L CA -0.905 53.985 54.840 0.083 0.000 0.815 11 L CB 1.472 43.606 42.059 0.124 0.000 1.247 11 L HN 0.410 nan 8.230 nan 0.000 0.421 12 V N 0.175 120.142 119.914 0.089 0.000 3.049 12 V HA 0.692 4.810 4.120 -0.004 0.000 0.309 12 V C -0.294 175.843 176.094 0.072 0.000 1.148 12 V CA -0.979 61.359 62.300 0.064 0.000 0.990 12 V CB 1.241 33.087 31.823 0.038 0.000 1.039 12 V HN 0.771 nan 8.190 nan 0.000 0.430 13 K N 2.175 122.606 120.400 0.052 0.000 2.237 13 K HA 0.769 5.086 4.320 -0.004 0.000 0.270 13 K C -2.645 173.977 176.600 0.037 0.000 1.015 13 K CA -1.534 54.780 56.287 0.045 0.000 0.949 13 K CB -0.303 32.215 32.500 0.030 0.000 0.976 13 K HN 0.800 nan 8.250 nan 0.000 0.472 14 P HA 0.131 nan 4.420 nan 0.000 0.269 14 P C 1.078 178.389 177.300 0.019 0.000 1.217 14 P CA 1.645 64.764 63.100 0.032 0.000 0.783 14 P CB 0.717 32.434 31.700 0.029 0.000 0.898 15 G N 0.030 108.840 108.800 0.016 0.000 2.228 15 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.270 15 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.270 15 G C 0.586 175.486 174.900 0.000 0.000 0.976 15 G CA 0.389 45.493 45.100 0.006 0.000 0.636 15 G HN 0.858 nan 8.290 nan 0.000 0.542 16 A N -0.278 122.544 122.820 0.003 0.000 2.250 16 A HA 0.885 5.203 4.320 -0.004 0.000 0.283 16 A C 0.942 178.517 177.584 -0.015 0.000 1.206 16 A CA 1.000 53.035 52.037 -0.004 0.000 0.840 16 A CB 0.599 19.601 19.000 0.003 0.000 1.220 16 A HN 1.888 nan 8.150 nan 0.000 0.505 17 S N -2.204 113.481 115.700 -0.025 0.000 2.798 17 S HA 0.830 5.297 4.470 -0.004 0.000 0.312 17 S C -0.583 173.987 174.600 -0.049 0.000 1.122 17 S CA -0.164 58.010 58.200 -0.043 0.000 0.949 17 S CB 1.225 64.396 63.200 -0.049 0.000 1.235 17 S HN 2.048 nan 8.310 nan 0.000 0.552 18 V N -0.365 119.505 119.914 -0.074 0.000 3.234 18 V HA 0.660 4.777 4.120 -0.004 0.000 0.280 18 V C -2.162 173.871 176.094 -0.102 0.000 1.580 18 V CA -0.654 61.601 62.300 -0.075 0.000 1.032 18 V CB 2.231 34.008 31.823 -0.076 0.000 1.203 18 V HN 1.146 nan 8.190 nan 0.000 0.459 19 K N 5.023 125.381 120.400 -0.070 0.000 2.613 19 K HA 0.592 4.909 4.320 -0.004 0.000 0.248 19 K C -1.740 174.865 176.600 0.008 0.000 0.959 19 K CA -0.673 55.580 56.287 -0.058 0.000 0.855 19 K CB 1.346 33.826 32.500 -0.032 0.000 1.143 19 K HN 0.530 nan 8.250 nan 0.000 0.437 20 L N 2.500 123.697 121.223 -0.044 0.000 2.379 20 L HA 0.466 4.804 4.340 -0.004 0.000 0.269 20 L C 0.539 177.496 176.870 0.145 0.000 1.084 20 L CA -0.234 54.638 54.840 0.053 0.000 0.802 20 L CB 1.222 43.321 42.059 0.066 0.000 1.175 20 L HN 0.783 nan 8.230 nan 0.000 0.448 21 S N -0.119 115.667 115.700 0.143 0.000 2.648 21 S HA 0.681 5.148 4.470 -0.004 0.000 0.305 21 S C -0.596 174.031 174.600 0.046 0.000 1.094 21 S CA -0.788 57.371 58.200 -0.069 0.000 0.983 21 S CB 2.112 65.218 63.200 -0.156 0.000 1.101 21 S HN 0.687 nan 8.310 nan 0.000 0.514 22 c N 2.329 120.877 118.600 -0.087 0.000 2.892 22 c HA 0.544 5.111 4.570 -0.004 0.000 0.360 22 c C -0.592 173.438 174.090 -0.099 0.000 1.054 22 c CA -0.594 55.718 56.329 -0.027 0.000 1.326 22 c CB -0.136 42.386 42.510 0.020 0.000 1.806 22 c HN 1.066 nan 8.230 nan 0.000 0.490 23 K N 4.482 124.821 120.400 -0.102 0.000 2.258 23 K HA 0.655 4.973 4.320 -0.004 0.000 0.284 23 K C -0.118 176.427 176.600 -0.092 0.000 1.051 23 K CA 0.031 56.232 56.287 -0.143 0.000 0.923 23 K CB 1.086 33.519 32.500 -0.112 0.000 1.046 23 K HN 0.834 nan 8.250 nan 0.000 0.474 24 A N 3.393 126.111 122.820 -0.170 0.000 2.249 24 A HA 0.359 4.677 4.320 -0.004 0.000 0.314 24 A C -0.444 177.033 177.584 -0.178 0.000 1.290 24 A CA -0.516 51.487 52.037 -0.057 0.000 0.893 24 A CB 1.130 20.191 19.000 0.102 0.000 1.165 24 A HN 0.737 nan 8.150 nan 0.000 0.530 25 S N 1.550 117.214 115.700 -0.060 0.000 2.751 25 S HA 0.698 5.165 4.470 -0.004 0.000 0.310 25 S C 1.054 175.670 174.600 0.026 0.000 1.128 25 S CA 0.584 58.740 58.200 -0.073 0.000 0.931 25 S CB 1.039 64.219 63.200 -0.034 0.000 1.177 25 S HN 2.472 nan 8.310 nan 0.000 0.530 26 G N 0.321 109.139 108.800 0.029 0.000 2.186 26 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.266 26 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.266 26 G C -0.167 174.888 174.900 0.259 0.000 0.982 26 G CA 1.607 46.773 45.100 0.110 0.000 0.670 26 G HN 1.829 nan 8.290 nan 0.000 0.533 27 Y N -4.036 116.322 120.300 0.097 0.000 2.779 27 Y HA 0.616 5.163 4.550 -0.004 0.000 0.340 27 Y C -0.132 175.856 175.900 0.147 0.000 1.252 27 Y CA -0.874 57.314 58.100 0.147 0.000 1.072 27 Y CB 0.155 38.769 38.460 0.257 0.000 1.343 27 Y HN 0.144 nan 8.280 nan 0.000 0.450 28 T N 3.859 118.509 114.554 0.159 0.000 2.978 28 T HA 0.066 4.414 4.350 -0.004 0.000 0.278 28 T C 0.687 175.425 174.700 0.063 0.000 0.945 28 T CA 0.035 62.164 62.100 0.049 0.000 1.070 28 T CB -0.588 68.312 68.868 0.055 0.000 0.948 28 T HN 0.601 nan 8.240 nan 0.000 0.617 29 F N 4.008 123.756 119.950 -0.337 0.000 2.106 29 F HA -0.308 4.217 4.527 -0.004 0.000 0.299 29 F C 2.448 178.273 175.800 0.043 0.000 1.082 29 F CA 2.446 60.313 58.000 -0.222 0.000 1.244 29 F CB -0.789 38.090 39.000 -0.201 0.000 0.997 29 F HN 0.631 nan 8.300 nan 0.000 0.486 30 T N -2.118 112.397 114.554 -0.065 0.000 2.962 30 T HA -0.073 4.274 4.350 -0.004 0.000 0.270 30 T C 2.036 176.620 174.700 -0.192 0.000 1.088 30 T CA 1.553 63.541 62.100 -0.186 0.000 1.127 30 T CB -0.708 68.106 68.868 -0.090 0.000 0.883 30 T HN 0.323 nan 8.240 nan 0.000 0.493 31 S N -0.285 115.317 115.700 -0.163 0.000 2.406 31 S HA 0.163 4.630 4.470 -0.004 0.000 0.228 31 S C -0.109 174.149 174.600 -0.570 0.000 1.020 31 S CA 0.439 58.393 58.200 -0.409 0.000 0.965 31 S CB -0.142 62.695 63.200 -0.604 0.000 0.798 31 S HN 0.719 nan 8.310 nan 0.000 0.488 32 Y N -1.412 118.873 120.300 -0.026 0.000 2.524 32 Y HA 0.491 5.038 4.550 -0.005 0.000 0.344 32 Y C -0.494 175.468 175.900 0.104 0.000 1.012 32 Y CA -1.869 56.258 58.100 0.045 0.000 1.068 32 Y CB 0.556 38.988 38.460 -0.047 0.000 1.249 32 Y HN 0.043 nan 8.280 nan 0.000 0.468 33 W N 2.428 123.785 121.300 0.095 0.000 2.184 33 W HA 0.424 5.082 4.660 -0.004 0.000 0.338 33 W C -0.040 176.520 176.519 0.068 0.000 1.257 33 W CA -0.674 56.702 57.345 0.051 0.000 1.243 33 W CB 0.481 29.982 29.460 0.069 0.000 1.122 33 W HN 0.273 nan 8.180 nan 0.000 0.585 34 M N 3.364 123.123 119.600 0.265 0.000 2.180 34 M HA 0.254 4.732 4.480 -0.004 0.000 0.350 34 M C -0.491 175.931 176.300 0.203 0.000 1.125 34 M CA -0.127 55.282 55.300 0.183 0.000 1.031 34 M CB 0.645 33.358 32.600 0.188 0.000 1.623 34 M HN 0.329 nan 8.290 nan 0.000 0.451 35 Q N 3.377 123.196 119.800 0.032 0.000 2.241 35 Q HA 0.486 4.823 4.340 -0.004 0.000 0.262 35 Q C -1.578 174.259 176.000 -0.271 0.000 1.014 35 Q CA -0.152 55.688 55.803 0.060 0.000 0.885 35 Q CB 1.685 30.463 28.738 0.068 0.000 1.311 35 Q HN 0.856 nan 8.270 nan 0.000 0.461 36 W N 0.352 121.614 121.300 -0.065 0.000 2.900 36 W HA 0.532 5.190 4.660 -0.004 0.000 0.336 36 W C -1.009 175.451 176.519 -0.098 0.000 1.064 36 W CA -0.424 56.877 57.345 -0.074 0.000 1.237 36 W CB 1.558 30.961 29.460 -0.095 0.000 1.391 36 W HN 0.189 nan 8.180 nan 0.000 0.468 37 V N 2.833 122.864 119.914 0.196 0.000 2.914 37 V HA 0.572 4.689 4.120 -0.004 0.000 0.314 37 V C -0.455 175.795 176.094 0.261 0.000 1.084 37 V CA -1.527 60.910 62.300 0.229 0.000 0.963 37 V CB 1.938 33.934 31.823 0.289 0.000 1.025 37 V HN 0.405 nan 8.190 nan 0.000 0.432 38 K N 2.654 123.131 120.400 0.128 0.000 2.259 38 K HA 0.713 5.030 4.320 -0.004 0.000 0.252 38 K C -1.135 175.474 176.600 0.016 0.000 0.936 38 K CA -0.602 55.629 56.287 -0.094 0.000 0.810 38 K CB 2.126 34.527 32.500 -0.165 0.000 1.143 38 K HN 0.792 nan 8.250 nan 0.000 0.427 39 Q N 1.676 121.420 119.800 -0.094 0.000 2.263 39 Q HA 0.402 4.740 4.340 -0.004 0.000 0.262 39 Q C -1.734 174.234 176.000 -0.054 0.000 0.984 39 Q CA -0.606 55.209 55.803 0.021 0.000 0.813 39 Q CB 1.792 30.633 28.738 0.172 0.000 1.299 39 Q HN 0.766 nan 8.270 nan 0.000 0.428 40 R N 3.093 123.588 120.500 -0.008 0.000 2.664 40 R HA 0.522 4.859 4.340 -0.004 0.000 0.286 40 R C -2.303 174.008 176.300 0.017 0.000 0.967 40 R CA -1.274 54.822 56.100 -0.007 0.000 0.933 40 R CB -0.343 29.966 30.300 0.016 0.000 1.146 40 R HN 0.561 nan 8.270 nan 0.000 0.468 41 P HA -0.274 nan 4.420 nan 0.000 0.233 41 P C 0.903 178.220 177.300 0.028 0.000 1.141 41 P CA 2.327 65.441 63.100 0.023 0.000 0.951 41 P CB 0.054 31.772 31.700 0.030 0.000 0.778 42 G N 0.132 108.952 108.800 0.032 0.000 3.102 42 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.264 42 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.264 42 G C 0.819 175.741 174.900 0.036 0.000 0.788 42 G CA -0.227 44.893 45.100 0.033 0.000 2.029 42 G HN 0.151 nan 8.290 nan 0.000 0.608 43 Q N 0.603 120.422 119.800 0.031 0.000 2.306 43 Q HA -0.274 4.064 4.340 -0.004 0.000 0.219 43 Q C 1.711 177.739 176.000 0.047 0.000 1.113 43 Q CA 1.815 57.637 55.803 0.031 0.000 1.015 43 Q CB -1.320 27.427 28.738 0.015 0.000 1.062 43 Q HN 0.724 nan 8.270 nan 0.000 0.475 44 G N 0.949 109.780 108.800 0.052 0.000 2.187 44 G HA2 0.171 4.128 3.960 -0.004 0.000 0.239 44 G HA3 0.171 4.128 3.960 -0.004 0.000 0.239 44 G C -0.305 174.655 174.900 0.101 0.000 1.200 44 G CA -0.014 45.129 45.100 0.071 0.000 0.888 44 G HN 0.145 nan 8.290 nan 0.000 0.482 45 L N 1.362 122.660 121.223 0.125 0.000 2.334 45 L HA 0.744 5.081 4.340 -0.004 0.000 0.275 45 L C 0.531 177.530 176.870 0.214 0.000 1.036 45 L CA -0.460 54.488 54.840 0.180 0.000 0.807 45 L CB 1.857 44.041 42.059 0.209 0.000 1.231 45 L HN 0.708 nan 8.230 nan 0.000 0.438 46 E N 1.442 121.792 120.200 0.250 0.000 2.246 46 E HA 0.271 4.619 4.350 -0.004 0.000 0.266 46 E C -1.776 175.030 176.600 0.344 0.000 0.880 46 E CA -0.744 55.849 56.400 0.321 0.000 0.762 46 E CB 1.424 31.348 29.700 0.373 0.000 1.180 46 E HN 0.568 nan 8.360 nan 0.000 0.416 47 W N 4.183 125.615 121.300 0.220 0.000 2.266 47 W HA 0.463 5.121 4.660 -0.003 0.000 0.317 47 W C 0.402 177.054 176.519 0.221 0.000 1.310 47 W CA -0.212 57.240 57.345 0.179 0.000 1.207 47 W CB 0.517 30.068 29.460 0.151 0.000 1.199 47 W HN 0.686 nan 8.180 nan 0.000 0.544 48 I N 4.180 124.380 120.570 -0.616 0.000 2.681 48 I HA 0.380 4.548 4.170 -0.004 0.000 0.247 48 I C 1.404 177.004 176.117 -0.863 0.000 1.091 48 I CA 0.835 61.733 61.300 -0.669 0.000 1.442 48 I CB -0.324 37.313 38.000 -0.606 0.000 1.219 48 I HN 0.573 nan 8.210 nan 0.000 0.451 49 G N 0.518 108.646 108.800 -1.121 0.000 2.341 49 G HA2 0.464 4.421 3.960 -0.004 0.000 0.299 49 G HA3 0.464 4.421 3.960 -0.004 0.000 0.299 49 G C -1.924 172.860 174.900 -0.193 0.000 1.274 49 G CA -0.514 44.065 45.100 -0.869 0.000 0.853 49 G HN 0.261 nan 8.290 nan 0.000 0.493 50 E N -1.315 118.937 120.200 0.087 0.000 2.392 50 E HA 0.746 5.094 4.350 -0.004 0.000 0.279 50 E C -0.696 176.094 176.600 0.316 0.000 0.964 50 E CA -0.957 55.664 56.400 0.368 0.000 0.777 50 E CB 2.636 32.709 29.700 0.622 0.000 1.249 50 E HN 0.751 nan 8.360 nan 0.000 0.449 51 I N 0.048 120.800 120.570 0.304 0.000 4.222 51 I HA 0.501 4.668 4.170 -0.004 0.000 0.237 51 I C -2.334 173.617 176.117 -0.277 0.000 0.983 51 I CA -2.092 59.225 61.300 0.029 0.000 1.516 51 I CB 2.419 40.426 38.000 0.011 0.000 1.243 51 I HN 0.421 nan 8.210 nan 0.000 0.394 52 P HA 0.157 nan 4.420 nan 0.000 0.440 52 P C 1.016 178.158 177.300 -0.263 0.000 1.045 52 P CA 0.908 63.753 63.100 -0.425 0.000 1.822 52 P CB 0.570 31.759 31.700 -0.852 0.000 1.238 53 S N 0.930 116.462 115.700 -0.281 0.000 2.368 53 S HA -0.176 4.291 4.470 -0.004 0.000 0.225 53 S C 1.154 175.679 174.600 -0.125 0.000 1.030 53 S CA 2.140 60.235 58.200 -0.176 0.000 0.999 53 S CB -1.320 61.775 63.200 -0.176 0.000 0.844 53 S HN 0.148 nan 8.310 nan 0.000 0.459 54 D N -1.254 119.057 120.400 -0.148 0.000 2.500 54 D HA 0.357 4.994 4.640 -0.004 0.000 0.217 54 D C 0.564 176.834 176.300 -0.051 0.000 1.159 54 D CA 0.409 54.365 54.000 -0.073 0.000 0.828 54 D CB 0.011 40.784 40.800 -0.045 0.000 1.039 54 D HN 0.223 nan 8.370 nan 0.000 0.512 55 S N -0.893 114.744 115.700 -0.104 0.000 3.445 55 S HA -0.294 4.174 4.470 -0.004 0.000 0.319 55 S C -0.040 174.519 174.600 -0.069 0.000 1.209 55 S CA 0.046 58.198 58.200 -0.081 0.000 0.934 55 S CB -1.956 61.228 63.200 -0.025 0.000 0.999 55 S HN 0.635 nan 8.310 nan 0.000 0.582 56 Y N 1.675 121.841 120.300 -0.224 0.000 2.480 56 Y HA 0.518 5.066 4.550 -0.004 0.000 0.338 56 Y C 0.674 176.464 175.900 -0.184 0.000 1.220 56 Y CA 0.848 58.849 58.100 -0.165 0.000 1.430 56 Y CB 0.859 39.224 38.460 -0.159 0.000 1.311 56 Y HN 0.205 nan 8.280 nan 0.000 0.575 57 T N 5.817 120.053 114.554 -0.531 0.000 2.924 57 T HA 0.390 4.737 4.350 -0.004 0.000 0.291 57 T C -1.492 173.072 174.700 -0.227 0.000 1.045 57 T CA -0.961 60.955 62.100 -0.306 0.000 1.015 57 T CB 0.752 69.405 68.868 -0.358 0.000 1.103 57 T HN 0.721 nan 8.240 nan 0.000 0.496 58 N N 1.485 120.134 118.700 -0.086 0.000 2.425 58 N HA 0.373 5.110 4.740 -0.004 0.000 0.289 58 N C -1.976 173.480 175.510 -0.090 0.000 1.074 58 N CA -0.241 52.871 53.050 0.103 0.000 0.905 58 N CB 1.792 40.530 38.487 0.419 0.000 1.586 58 N HN 0.480 nan 8.380 nan 0.000 0.490 59 Y N 0.458 120.847 120.300 0.147 0.000 2.536 59 Y HA 0.322 4.869 4.550 -0.005 0.000 0.347 59 Y C 0.499 176.456 175.900 0.094 0.000 1.000 59 Y CA -0.949 57.160 58.100 0.016 0.000 1.051 59 Y CB 1.161 39.628 38.460 0.012 0.000 1.259 59 Y HN 0.472 nan 8.280 nan 0.000 0.468 60 N N 1.160 119.969 118.700 0.182 0.000 2.520 60 N HA 0.159 4.897 4.740 -0.004 0.000 0.273 60 N C 0.879 176.535 175.510 0.244 0.000 1.155 60 N CA 0.732 53.979 53.050 0.329 0.000 0.967 60 N CB 1.559 40.275 38.487 0.383 0.000 1.092 60 N HN 0.880 nan 8.380 nan 0.000 0.457 61 Q N 3.030 122.938 119.800 0.180 0.000 2.077 61 Q HA -0.243 4.094 4.340 -0.004 0.000 0.206 61 Q C 2.196 178.171 176.000 -0.043 0.000 0.989 61 Q CA 3.080 58.926 55.803 0.073 0.000 0.853 61 Q CB -1.719 27.055 28.738 0.059 0.000 0.907 61 Q HN 0.902 nan 8.270 nan 0.000 0.418 62 K N -0.544 119.761 120.400 -0.158 0.000 2.360 62 K HA 0.052 4.369 4.320 -0.004 0.000 0.201 62 K C 1.456 177.668 176.600 -0.646 0.000 1.046 62 K CA 1.505 57.523 56.287 -0.449 0.000 0.940 62 K CB -0.520 31.589 32.500 -0.652 0.000 0.748 62 K HN 0.752 nan 8.250 nan 0.000 0.465 63 F N -0.564 119.379 119.950 -0.012 0.000 2.688 63 F HA 0.241 4.765 4.527 -0.004 0.000 0.310 63 F C 2.456 178.152 175.800 -0.173 0.000 1.098 63 F CA 0.058 58.020 58.000 -0.065 0.000 1.228 63 F CB 0.280 39.253 39.000 -0.045 0.000 1.042 63 F HN 0.203 nan 8.300 nan 0.000 0.557 64 K N 0.834 121.201 120.400 -0.055 0.000 2.063 64 K HA 0.022 4.339 4.320 -0.004 0.000 0.208 64 K C 1.964 178.447 176.600 -0.194 0.000 1.048 64 K CA 1.471 57.650 56.287 -0.179 0.000 0.928 64 K CB -1.476 30.977 32.500 -0.078 0.000 0.713 64 K HN 0.366 nan 8.250 nan 0.000 0.442 65 G N -0.192 108.540 108.800 -0.113 0.000 3.678 65 G HA2 0.308 4.265 3.960 -0.004 0.000 0.287 65 G HA3 0.308 4.265 3.960 -0.004 0.000 0.287 65 G C 0.815 175.674 174.900 -0.068 0.000 1.280 65 G CA 0.071 45.115 45.100 -0.094 0.000 1.118 65 G HN 0.429 nan 8.290 nan 0.000 0.563 66 K N -1.052 119.307 120.400 -0.069 0.000 2.782 66 K HA 0.264 4.582 4.320 -0.004 0.000 0.193 66 K C 0.388 176.937 176.600 -0.085 0.000 1.592 66 K CA 0.178 56.451 56.287 -0.023 0.000 1.247 66 K CB 1.214 33.782 32.500 0.112 0.000 1.691 66 K HN 0.206 nan 8.250 nan 0.000 0.605 67 A N 1.828 124.560 122.820 -0.146 0.000 2.401 67 A HA 0.670 4.988 4.320 -0.004 0.000 0.310 67 A C -0.607 176.799 177.584 -0.297 0.000 1.075 67 A CA -0.417 51.496 52.037 -0.206 0.000 0.746 67 A CB 1.374 20.265 19.000 -0.182 0.000 1.277 67 A HN 0.109 nan 8.150 nan 0.000 0.425 68 T N 0.068 114.531 114.554 -0.152 0.000 2.921 68 T HA 0.686 5.033 4.350 -0.004 0.000 0.297 68 T C -0.692 174.035 174.700 0.046 0.000 1.013 68 T CA -0.526 61.571 62.100 -0.005 0.000 0.990 68 T CB 0.659 69.496 68.868 -0.052 0.000 1.023 68 T HN 0.532 nan 8.240 nan 0.000 0.447 69 L N 2.086 123.413 121.223 0.173 0.000 2.334 69 L HA 0.908 5.246 4.340 -0.004 0.000 0.273 69 L C 0.661 177.572 176.870 0.069 0.000 1.013 69 L CA -0.807 54.059 54.840 0.043 0.000 0.816 69 L CB 1.514 43.574 42.059 0.002 0.000 1.278 69 L HN 1.138 nan 8.230 nan 0.000 0.431 70 T N 0.160 114.783 114.554 0.114 0.000 2.812 70 T HA 0.782 5.130 4.350 -0.004 0.000 0.294 70 T C -0.878 173.973 174.700 0.252 0.000 1.159 70 T CA -0.608 61.574 62.100 0.136 0.000 1.008 70 T CB 1.993 70.911 68.868 0.083 0.000 1.289 70 T HN 0.330 nan 8.240 nan 0.000 0.514 71 V N 0.312 120.372 119.914 0.244 0.000 3.232 71 V HA 0.758 4.875 4.120 -0.004 0.000 0.303 71 V C -1.350 174.929 176.094 0.310 0.000 1.311 71 V CA 0.184 62.688 62.300 0.339 0.000 1.061 71 V CB 1.966 33.962 31.823 0.287 0.000 1.085 71 V HN 1.368 nan 8.190 nan 0.000 0.447 77 T N 2.000 116.129 114.554 -0.707 0.000 2.893 77 T HA 0.873 5.221 4.350 -0.004 0.000 0.291 77 T C -0.387 174.250 174.700 -0.105 0.000 1.028 77 T CA -0.610 61.250 62.100 -0.400 0.000 0.995 77 T CB 1.946 70.635 68.868 -0.298 0.000 1.051 77 T HN 0.594 nan 8.240 nan 0.000 0.470 78 A N 2.039 124.832 122.820 -0.045 0.000 2.374 78 A HA 0.878 5.195 4.320 -0.004 0.000 0.317 78 A C -1.826 175.770 177.584 0.020 0.000 1.094 78 A CA -0.703 51.478 52.037 0.240 0.000 0.765 78 A CB 0.987 20.262 19.000 0.458 0.000 1.268 78 A HN 0.781 nan 8.150 nan 0.000 0.438 79 Y N 0.058 120.500 120.300 0.238 0.000 2.545 79 Y HA 0.728 5.276 4.550 -0.003 0.000 0.348 79 Y C -0.050 175.719 175.900 -0.219 0.000 1.002 79 Y CA -0.709 57.429 58.100 0.064 0.000 1.039 79 Y CB 2.484 40.945 38.460 0.001 0.000 1.271 79 Y HN 0.739 nan 8.280 nan 0.000 0.467 80 M N 2.687 122.052 119.600 -0.392 0.000 2.326 80 M HA 0.434 4.912 4.480 -0.004 0.000 0.292 80 M C -1.876 174.165 176.300 -0.432 0.000 1.081 80 M CA -0.402 54.472 55.300 -0.710 0.000 0.919 80 M CB 2.298 33.887 32.600 -1.684 0.000 1.634 80 M HN 0.887 nan 8.290 nan 0.000 0.451 81 Q N 3.811 123.433 119.800 -0.297 0.000 2.351 81 Q HA 0.905 5.243 4.340 -0.004 0.000 0.273 81 Q C -2.044 173.818 176.000 -0.229 0.000 1.077 81 Q CA -0.748 54.924 55.803 -0.220 0.000 0.843 81 Q CB 2.333 30.985 28.738 -0.143 0.000 1.367 81 Q HN 0.854 nan 8.270 nan 0.000 0.449 82 L N 1.026 122.254 121.223 0.008 0.000 2.643 82 L HA 0.678 5.015 4.340 -0.004 0.000 0.256 82 L C -0.760 176.133 176.870 0.040 0.000 0.931 82 L CA -0.328 54.529 54.840 0.028 0.000 0.895 82 L CB 2.119 44.193 42.059 0.025 0.000 1.430 82 L HN 0.902 nan 8.230 nan 0.000 0.419 83 T N -1.692 112.896 114.554 0.057 0.000 2.865 83 T HA 0.510 4.857 4.350 -0.004 0.000 0.294 83 T C 0.804 175.549 174.700 0.074 0.000 1.119 83 T CA 0.014 62.148 62.100 0.057 0.000 1.007 83 T CB 1.278 70.176 68.868 0.049 0.000 1.225 83 T HN 0.647 nan 8.240 nan 0.000 0.515 84 S N -0.588 115.153 115.700 0.069 0.000 2.440 84 S HA -0.004 4.464 4.470 -0.004 0.000 0.240 84 S C 1.931 176.583 174.600 0.086 0.000 1.014 84 S CA 2.038 60.285 58.200 0.078 0.000 0.980 84 S CB -0.814 62.426 63.200 0.066 0.000 0.775 84 S HN 1.083 nan 8.310 nan 0.000 0.499 85 E N 1.693 121.943 120.200 0.083 0.000 2.216 85 E HA -0.059 4.288 4.350 -0.004 0.000 0.192 85 E C 1.459 178.133 176.600 0.123 0.000 0.988 85 E CA 1.108 57.563 56.400 0.091 0.000 0.834 85 E CB -1.111 28.638 29.700 0.082 0.000 0.772 85 E HN 0.669 nan 8.360 nan 0.000 0.479 86 D N 0.478 120.962 120.400 0.140 0.000 2.378 86 D HA 0.018 4.655 4.640 -0.004 0.000 0.222 86 D C 0.169 176.605 176.300 0.227 0.000 0.980 86 D CA 0.409 54.531 54.000 0.204 0.000 0.907 86 D CB -0.114 40.787 40.800 0.168 0.000 0.899 86 D HN 0.235 nan 8.370 nan 0.000 0.527 87 S N 0.475 116.267 115.700 0.154 0.000 2.481 87 S HA 0.497 4.964 4.470 -0.004 0.000 0.282 87 S C 0.192 174.844 174.600 0.087 0.000 1.243 87 S CA -0.196 58.086 58.200 0.136 0.000 1.078 87 S CB 0.697 63.963 63.200 0.111 0.000 0.916 87 S HN 0.311 nan 8.310 nan 0.000 0.495 88 A N 3.350 126.204 122.820 0.057 0.000 2.483 88 A HA 0.628 4.945 4.320 -0.004 0.000 0.294 88 A C -1.322 176.121 177.584 -0.236 0.000 1.077 88 A CA -0.727 51.230 52.037 -0.133 0.000 0.633 88 A CB 0.591 19.421 19.000 -0.284 0.000 1.318 88 A HN 0.489 nan 8.150 nan 0.000 0.455 89 V N 0.779 120.488 119.914 -0.343 0.000 2.439 89 V HA 0.510 4.627 4.120 -0.004 0.000 0.282 89 V C -1.122 174.613 176.094 -0.598 0.000 1.039 89 V CA -0.048 62.034 62.300 -0.364 0.000 0.913 89 V CB 0.753 32.351 31.823 -0.375 0.000 0.983 89 V HN 0.658 nan 8.190 nan 0.000 0.460 90 Y N 3.753 123.939 120.300 -0.189 0.000 2.377 90 Y HA 0.663 5.211 4.550 -0.003 0.000 0.339 90 Y C -0.540 175.310 175.900 -0.084 0.000 1.011 90 Y CA -0.616 57.470 58.100 -0.024 0.000 1.093 90 Y CB 1.716 40.262 38.460 0.144 0.000 1.201 90 Y HN 0.522 nan 8.280 nan 0.000 0.455 91 Y N 1.438 121.888 120.300 0.250 0.000 2.446 91 Y HA 0.546 5.094 4.550 -0.004 0.000 0.345 91 Y C -0.053 175.613 175.900 -0.390 0.000 0.984 91 Y CA -1.505 56.618 58.100 0.038 0.000 1.058 91 Y CB 1.471 40.041 38.460 0.184 0.000 1.220 91 Y HN 0.747 nan 8.280 nan 0.000 0.455 92 c N 0.978 119.256 118.600 -0.537 0.000 2.366 92 c HA 1.036 5.604 4.570 -0.004 0.000 0.345 92 c C -0.116 173.629 174.090 -0.575 0.000 1.209 92 c CA -0.677 54.985 56.329 -1.112 0.000 2.050 92 c CB 0.254 42.003 42.510 -1.268 0.000 2.359 92 c HN 1.105 nan 8.230 nan 0.000 0.527 93 A N 2.776 125.246 122.820 -0.583 0.000 2.594 93 A HA 0.654 4.972 4.320 -0.004 0.000 0.296 93 A C -1.314 176.046 177.584 -0.374 0.000 1.056 93 A CA -0.611 51.087 52.037 -0.565 0.000 0.693 93 A CB 0.563 18.819 19.000 -1.240 0.000 1.278 93 A HN 0.916 nan 8.150 nan 0.000 0.408 94 N N 0.641 119.184 118.700 -0.260 0.000 2.462 94 N HA 0.477 5.214 4.740 -0.004 0.000 0.242 94 N C -1.059 174.332 175.510 -0.199 0.000 1.010 94 N CA -0.249 52.734 53.050 -0.111 0.000 0.939 94 N CB 0.982 39.466 38.487 -0.005 0.000 1.127 94 N HN 0.366 nan 8.380 nan 0.000 0.509 95 L N 2.826 123.955 121.223 -0.157 0.000 2.589 95 L HA 0.285 4.622 4.340 -0.004 0.000 0.244 95 L C 0.062 176.880 176.870 -0.087 0.000 1.159 95 L CA 0.044 54.789 54.840 -0.157 0.000 1.074 95 L CB -0.375 41.579 42.059 -0.176 0.000 1.391 95 L HN 0.445 nan 8.230 nan 0.000 0.423 96 R N 0.791 121.251 120.500 -0.067 0.000 2.415 96 R HA 0.524 4.862 4.340 -0.004 0.000 0.292 96 R C 0.876 177.126 176.300 -0.083 0.000 1.295 96 R CA 0.436 56.510 56.100 -0.044 0.000 1.137 96 R CB 0.508 30.838 30.300 0.050 0.000 1.135 96 R HN 0.603 nan 8.270 nan 0.000 0.560 97 G N 3.487 112.253 108.800 -0.058 0.000 2.620 97 G HA2 -0.469 3.488 3.960 -0.004 0.000 0.315 97 G HA3 -0.469 3.488 3.960 -0.004 0.000 0.315 97 G C 0.294 175.190 174.900 -0.007 0.000 1.179 97 G CA 0.963 46.060 45.100 -0.005 0.000 0.971 97 G HN 0.792 nan 8.290 nan 0.000 0.544 98 Y N -0.081 120.227 120.300 0.014 0.000 2.490 98 Y HA 0.735 5.283 4.550 -0.004 0.000 0.281 98 Y C 1.134 177.018 175.900 -0.026 0.000 1.174 98 Y CA -0.141 57.950 58.100 -0.015 0.000 1.295 98 Y CB -0.293 38.178 38.460 0.019 0.000 1.062 98 Y HN 0.488 nan 8.280 nan 0.000 0.522 102 Y N 1.602 121.686 120.300 -0.361 0.000 2.361 102 Y HA 0.481 5.028 4.550 -0.004 0.000 0.328 102 Y C -0.605 175.207 175.900 -0.147 0.000 1.044 102 Y CA -0.758 57.194 58.100 -0.247 0.000 1.085 102 Y CB 1.247 39.420 38.460 -0.478 0.000 1.194 102 Y HN 0.182 nan 8.280 nan 0.000 0.438 103 W N 1.512 122.750 121.300 -0.102 0.000 2.578 103 W HA 0.724 5.381 4.660 -0.004 0.000 0.346 103 W C 0.536 177.033 176.519 -0.036 0.000 1.075 103 W CA -0.957 56.318 57.345 -0.116 0.000 1.233 103 W CB 1.403 30.729 29.460 -0.224 0.000 1.358 103 W HN 0.673 nan 8.180 nan 0.000 0.574 104 G N 0.596 109.517 108.800 0.201 0.000 2.547 104 G HA2 0.156 4.113 3.960 -0.004 0.000 0.291 104 G HA3 0.156 4.113 3.960 -0.004 0.000 0.291 104 G C 0.302 175.379 174.900 0.295 0.000 1.211 104 G CA -0.420 44.781 45.100 0.169 0.000 0.950 104 G HN 0.437 nan 8.290 nan 0.000 0.504 105 Q N -0.338 119.588 119.800 0.210 0.000 2.488 105 Q HA 0.119 4.456 4.340 -0.004 0.000 0.211 105 Q C 1.311 177.449 176.000 0.231 0.000 0.967 105 Q CA 0.878 56.809 55.803 0.214 0.000 0.926 105 Q CB -0.096 28.708 28.738 0.110 0.000 0.992 105 Q HN 1.151 nan 8.270 nan 0.000 0.506 106 G N 0.873 109.790 108.800 0.194 0.000 2.862 106 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.686 106 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.686 106 G C -0.590 174.269 174.900 -0.068 0.000 1.134 106 G CA -0.200 44.812 45.100 -0.147 0.000 0.791 106 G HN 0.087 nan 8.290 nan 0.000 0.592 107 T N 2.807 117.353 114.554 -0.013 0.000 2.771 107 T HA 0.625 4.972 4.350 -0.004 0.000 0.281 107 T C 0.705 175.435 174.700 0.049 0.000 0.982 107 T CA 0.025 62.157 62.100 0.053 0.000 0.978 107 T CB 1.273 70.220 68.868 0.131 0.000 0.930 107 T HN 0.753 nan 8.240 nan 0.000 0.447 108 T N 4.892 119.456 114.554 0.016 0.000 2.832 108 T HA 0.318 4.665 4.350 -0.004 0.000 0.296 108 T C -0.369 174.376 174.700 0.074 0.000 0.968 108 T CA -0.510 61.598 62.100 0.013 0.000 1.107 108 T CB 0.312 69.165 68.868 -0.025 0.000 0.916 108 T HN 0.210 nan 8.240 nan 0.000 0.517 109 L N 4.437 125.739 121.223 0.132 0.000 2.318 109 L HA 0.391 4.728 4.340 -0.004 0.000 0.277 109 L C -0.292 176.650 176.870 0.121 0.000 1.008 109 L CA -0.278 54.659 54.840 0.162 0.000 0.846 109 L CB 1.132 43.387 42.059 0.327 0.000 1.220 109 L HN 0.656 nan 8.230 nan 0.000 0.423 110 T N 4.138 118.741 114.554 0.082 0.000 2.770 110 T HA 0.322 4.669 4.350 -0.004 0.000 0.297 110 T C 0.054 174.827 174.700 0.120 0.000 0.997 110 T CA -0.351 61.802 62.100 0.088 0.000 0.949 110 T CB 1.370 70.255 68.868 0.029 0.000 0.941 110 T HN 0.423 nan 8.240 nan 0.000 0.457 111 V N 1.953 121.945 119.914 0.131 0.000 2.334 111 V HA 0.857 4.974 4.120 -0.004 0.000 0.267 111 V C -0.040 176.144 176.094 0.151 0.000 1.040 111 V CA -0.305 62.068 62.300 0.122 0.000 0.866 111 V CB 0.779 32.660 31.823 0.097 0.000 1.019 111 V HN 0.731 nan 8.190 nan 0.000 0.468 112 S N 2.930 118.733 115.700 0.172 0.000 2.537 112 S HA 0.522 4.989 4.470 -0.004 0.000 0.271 112 S C 0.774 175.443 174.600 0.115 0.000 1.148 112 S CA 0.066 58.372 58.200 0.177 0.000 0.868 112 S CB 2.278 65.697 63.200 0.364 0.000 1.115 112 S HN 1.272 nan 8.310 nan 0.000 0.461 113 S N 2.009 117.733 115.700 0.041 0.000 2.527 113 S HA 0.344 4.811 4.470 -0.004 0.000 0.222 113 S C 0.969 175.543 174.600 -0.044 0.000 0.985 113 S CA 0.270 58.474 58.200 0.005 0.000 0.921 113 S CB -0.323 62.870 63.200 -0.012 0.000 0.772 113 S HN 1.064 nan 8.310 nan 0.000 0.529 114 A N 2.399 125.139 122.820 -0.134 0.000 2.507 114 A HA 0.287 4.604 4.320 -0.004 0.000 0.235 114 A C 0.551 178.020 177.584 -0.193 0.000 1.070 114 A CA -0.141 51.689 52.037 -0.344 0.000 0.768 114 A CB 0.129 18.545 19.000 -0.973 0.000 1.011 114 A HN 0.282 nan 8.150 nan 0.000 0.502 115 K N 1.342 121.634 120.400 -0.180 0.000 2.276 115 K HA 0.162 4.479 4.320 -0.004 0.000 0.283 115 K C -0.352 176.311 176.600 0.105 0.000 1.044 115 K CA 0.069 56.344 56.287 -0.020 0.000 0.944 115 K CB 0.390 32.873 32.500 -0.029 0.000 1.012 115 K HN 0.697 nan 8.250 nan 0.000 0.472 116 T N 3.696 118.383 114.554 0.221 0.000 2.793 116 T HA 0.062 4.409 4.350 -0.004 0.000 0.289 116 T C -0.345 174.524 174.700 0.281 0.000 0.956 116 T CA 0.459 62.763 62.100 0.341 0.000 1.177 116 T CB 0.188 69.192 68.868 0.226 0.000 0.897 116 T HN 0.439 nan 8.240 nan 0.000 0.533 117 T N 7.066 121.839 114.554 0.365 0.000 2.824 117 T HA 0.454 4.801 4.350 -0.004 0.000 0.282 117 T C -2.595 172.261 174.700 0.260 0.000 0.993 117 T CA -1.552 60.697 62.100 0.249 0.000 0.967 117 T CB 1.804 70.776 68.868 0.173 0.000 0.960 117 T HN 0.199 nan 8.240 nan 0.000 0.441 118 P HA 0.290 nan 4.420 nan 0.000 0.275 118 P C -2.470 174.847 177.300 0.028 0.000 1.228 118 P CA -1.500 61.678 63.100 0.129 0.000 0.786 118 P CB -0.069 31.698 31.700 0.112 0.000 0.927 119 P HA 0.149 nan 4.420 nan 0.000 0.282 119 P C -0.784 176.466 177.300 -0.083 0.000 1.249 119 P CA -0.152 62.923 63.100 -0.041 0.000 0.806 119 P CB 0.830 32.414 31.700 -0.192 0.000 0.984 120 S N 0.720 116.354 115.700 -0.111 0.000 2.480 120 S HA 0.389 4.857 4.470 -0.004 0.000 0.286 120 S C -0.078 174.222 174.600 -0.500 0.000 1.180 120 S CA -0.554 57.470 58.200 -0.294 0.000 1.075 120 S CB 0.651 63.683 63.200 -0.279 0.000 0.996 120 S HN 0.206 nan 8.310 nan 0.000 0.487 121 V N 4.559 124.146 119.914 -0.546 0.000 2.409 121 V HA 0.459 4.577 4.120 -0.004 0.000 0.291 121 V C -1.398 174.391 176.094 -0.508 0.000 1.020 121 V CA -0.697 61.339 62.300 -0.439 0.000 0.848 121 V CB 0.585 32.270 31.823 -0.230 0.000 0.990 121 V HN 0.779 nan 8.190 nan 0.000 0.430 122 Y N 5.825 126.138 120.300 0.022 0.000 2.393 122 Y HA 0.601 5.149 4.550 -0.004 0.000 0.341 122 Y C -2.268 173.658 175.900 0.043 0.000 0.988 122 Y CA -3.177 54.942 58.100 0.032 0.000 1.078 122 Y CB 2.033 40.515 38.460 0.037 0.000 1.203 122 Y HN 0.411 nan 8.280 nan 0.000 0.453 123 P HA 0.329 nan 4.420 nan 0.000 0.284 123 P C -1.137 176.258 177.300 0.158 0.000 1.253 123 P CA -0.293 62.905 63.100 0.163 0.000 0.800 123 P CB 1.652 33.443 31.700 0.152 0.000 0.961 124 L N 2.322 123.629 121.223 0.140 0.000 2.316 124 L HA 0.707 5.044 4.340 -0.004 0.000 0.280 124 L C 0.223 177.116 176.870 0.040 0.000 1.006 124 L CA -0.660 54.235 54.840 0.093 0.000 0.836 124 L CB 1.599 43.709 42.059 0.086 0.000 1.221 124 L HN 0.382 nan 8.230 nan 0.000 0.418 125 A N 4.580 127.429 122.820 0.048 0.000 2.374 125 A HA 0.939 5.257 4.320 -0.004 0.000 0.317 125 A C -2.410 175.206 177.584 0.053 0.000 1.094 125 A CA -1.308 50.739 52.037 0.016 0.000 0.765 125 A CB 0.984 20.104 19.000 0.200 0.000 1.268 125 A HN 0.519 nan 8.150 nan 0.000 0.438 126 P HA 0.262 nan 4.420 nan 0.000 0.268 126 P C 0.490 177.850 177.300 0.099 0.000 1.208 126 P CA 0.246 63.384 63.100 0.063 0.000 0.777 126 P CB 0.550 32.292 31.700 0.070 0.000 0.875 135 G N -0.236 108.582 108.800 0.029 0.000 2.347 135 G HA2 0.533 4.491 3.960 -0.004 0.000 0.477 135 G HA3 0.533 4.491 3.960 -0.004 0.000 0.477 135 G C 0.859 175.773 174.900 0.023 0.000 1.349 135 G CA 0.666 45.779 45.100 0.022 0.000 1.000 135 G HN 1.982 nan 8.290 nan 0.000 0.605 136 S N -1.288 114.421 115.700 0.016 0.000 2.461 136 S HA 0.399 4.867 4.470 -0.004 0.000 0.228 136 S C 1.065 175.673 174.600 0.013 0.000 1.005 136 S CA 1.531 59.740 58.200 0.015 0.000 0.942 136 S CB 0.130 63.336 63.200 0.009 0.000 0.776 136 S HN 1.179 nan 8.310 nan 0.000 0.514 137 S N 0.103 115.808 115.700 0.008 0.000 2.542 137 S HA 0.704 5.172 4.470 -0.004 0.000 0.293 137 S C -1.337 173.259 174.600 -0.007 0.000 1.089 137 S CA -0.655 57.543 58.200 -0.004 0.000 0.961 137 S CB 2.157 65.346 63.200 -0.018 0.000 1.062 137 S HN 0.274 nan 8.310 nan 0.000 0.483 138 V N 2.905 122.803 119.914 -0.026 0.000 2.483 138 V HA 0.591 4.708 4.120 -0.004 0.000 0.297 138 V C -0.757 175.251 176.094 -0.144 0.000 1.027 138 V CA -0.161 62.107 62.300 -0.053 0.000 0.855 138 V CB 1.742 33.568 31.823 0.004 0.000 0.995 138 V HN 0.923 nan 8.190 nan 0.000 0.424 139 T N 8.623 123.092 114.554 -0.143 0.000 2.744 139 T HA 0.602 4.950 4.350 -0.004 0.000 0.291 139 T C -0.196 174.355 174.700 -0.249 0.000 0.957 139 T CA -0.068 61.925 62.100 -0.178 0.000 1.002 139 T CB 0.713 69.530 68.868 -0.085 0.000 0.919 139 T HN 0.527 nan 8.240 nan 0.000 0.468 140 L N 1.897 122.906 121.223 -0.357 0.000 2.298 140 L HA 0.953 5.290 4.340 -0.004 0.000 0.268 140 L C 0.726 177.474 176.870 -0.202 0.000 1.010 140 L CA -0.953 53.671 54.840 -0.360 0.000 0.812 140 L CB 1.939 43.671 42.059 -0.544 0.000 1.331 140 L HN 0.787 nan 8.230 nan 0.000 0.450 141 G N -0.896 107.924 108.800 0.033 0.000 2.649 141 G HA2 0.566 4.523 3.960 -0.004 0.000 0.290 141 G HA3 0.566 4.523 3.960 -0.004 0.000 0.290 141 G C -2.256 172.883 174.900 0.399 0.000 1.426 141 G CA -0.296 44.959 45.100 0.260 0.000 0.794 141 G HN 0.572 nan 8.290 nan 0.000 0.483 142 c N -0.123 118.703 118.600 0.376 0.000 2.551 142 c HA 0.613 5.181 4.570 -0.004 0.000 0.332 142 c C -0.587 173.598 174.090 0.158 0.000 1.139 142 c CA -0.595 55.851 56.329 0.194 0.000 1.328 142 c CB 0.654 43.166 42.510 0.003 0.000 1.903 142 c HN 0.788 nan 8.230 nan 0.000 0.459 143 L N 5.171 126.480 121.223 0.144 0.000 2.265 143 L HA 0.688 5.026 4.340 -0.004 0.000 0.289 143 L C -0.552 176.373 176.870 0.091 0.000 1.033 143 L CA 0.234 55.166 54.840 0.154 0.000 0.814 143 L CB 1.083 43.275 42.059 0.221 0.000 1.203 143 L HN 0.513 nan 8.230 nan 0.000 0.423 144 V N 5.847 125.812 119.914 0.085 0.000 2.294 144 V HA 0.413 4.530 4.120 -0.004 0.000 0.272 144 V C 0.085 176.281 176.094 0.169 0.000 1.027 144 V CA -0.655 61.667 62.300 0.036 0.000 0.823 144 V CB 0.674 32.476 31.823 -0.035 0.000 1.030 144 V HN 0.725 nan 8.190 nan 0.000 0.457 145 K N 3.135 123.609 120.400 0.122 0.000 2.207 145 K HA 0.640 4.957 4.320 -0.004 0.000 0.255 145 K C 0.701 177.392 176.600 0.152 0.000 0.941 145 K CA 0.139 56.530 56.287 0.173 0.000 0.825 145 K CB 1.621 34.253 32.500 0.221 0.000 1.119 145 K HN 0.911 nan 8.250 nan 0.000 0.430 146 G N 3.426 112.291 108.800 0.107 0.000 2.324 146 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.292 146 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.292 146 G C -0.862 174.081 174.900 0.073 0.000 1.079 146 G CA 0.857 45.987 45.100 0.050 0.000 1.026 146 G HN 0.646 nan 8.290 nan 0.000 0.506 147 Y N -2.036 118.288 120.300 0.041 0.000 2.630 147 Y HA 0.902 5.449 4.550 -0.005 0.000 0.337 147 Y C -0.569 175.476 175.900 0.241 0.000 1.051 147 Y CA -3.270 54.821 58.100 -0.016 0.000 1.121 147 Y CB 1.550 39.784 38.460 -0.377 0.000 1.299 147 Y HN 0.604 nan 8.280 nan 0.000 0.498 148 F N 2.777 122.853 119.950 0.211 0.000 2.669 148 F HA 0.610 5.134 4.527 -0.005 0.000 0.315 148 F C -3.121 172.950 175.800 0.451 0.000 1.109 148 F CA -1.882 56.301 58.000 0.304 0.000 1.028 148 F CB 2.194 41.272 39.000 0.131 0.000 1.287 148 F HN 0.459 nan 8.300 nan 0.000 0.452 149 P HA 0.257 nan 4.420 nan 0.000 0.332 149 P C -0.978 176.351 177.300 0.049 0.000 1.298 149 P CA -0.225 62.490 63.100 -0.641 0.000 0.755 149 P CB 1.230 32.457 31.700 -0.789 0.000 1.465 150 E N -0.478 119.614 120.200 -0.179 0.000 2.373 150 E HA 0.262 4.610 4.350 -0.004 0.000 0.263 150 E C 0.237 176.812 176.600 -0.042 0.000 1.073 150 E CA 0.168 56.504 56.400 -0.106 0.000 0.894 150 E CB 0.782 30.258 29.700 -0.374 0.000 1.008 150 E HN 0.368 nan 8.360 nan 0.000 0.420 151 S N 0.183 115.872 115.700 -0.018 0.000 2.721 151 S HA 0.704 5.172 4.470 -0.004 0.000 0.296 151 S C -0.116 174.469 174.600 -0.025 0.000 1.093 151 S CA -0.822 57.372 58.200 -0.010 0.000 0.959 151 S CB 1.160 64.328 63.200 -0.053 0.000 1.301 151 S HN 0.274 nan 8.310 nan 0.000 0.550 152 V N 0.313 120.145 119.914 -0.137 0.000 3.049 152 V HA 0.634 4.751 4.120 -0.004 0.000 0.309 152 V C -0.992 175.021 176.094 -0.134 0.000 1.148 152 V CA -0.541 61.630 62.300 -0.216 0.000 0.990 152 V CB 2.374 33.876 31.823 -0.535 0.000 1.039 152 V HN 0.959 nan 8.190 nan 0.000 0.430 153 T N 2.443 116.924 114.554 -0.122 0.000 2.864 153 T HA 0.600 4.948 4.350 -0.004 0.000 0.299 153 T C -0.376 174.254 174.700 -0.116 0.000 1.011 153 T CA -0.189 61.855 62.100 -0.093 0.000 0.975 153 T CB 1.287 70.112 68.868 -0.071 0.000 0.962 153 T HN 0.370 nan 8.240 nan 0.000 0.448 163 S N -0.295 115.424 115.700 0.032 0.000 3.476 163 S HA -0.137 4.330 4.470 -0.004 0.000 0.309 163 S C 1.141 175.752 174.600 0.019 0.000 1.222 163 S CA 1.646 59.850 58.200 0.007 0.000 0.922 163 S CB -1.416 61.788 63.200 0.006 0.000 1.023 163 S HN 1.219 nan 8.310 nan 0.000 0.591 164 G N -0.277 108.552 108.800 0.047 0.000 2.136 164 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.242 164 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.242 164 G C 0.656 175.585 174.900 0.049 0.000 0.989 164 G CA 0.874 46.005 45.100 0.052 0.000 0.682 164 G HN 1.633 nan 8.290 nan 0.000 0.522 165 S N -1.198 114.536 115.700 0.056 0.000 2.503 165 S HA 0.424 4.892 4.470 -0.004 0.000 0.217 165 S C 0.955 175.582 174.600 0.044 0.000 0.999 165 S CA -0.027 58.198 58.200 0.042 0.000 0.914 165 S CB 0.348 63.571 63.200 0.038 0.000 0.782 165 S HN 0.447 nan 8.310 nan 0.000 0.520 166 L N 3.350 124.616 121.223 0.073 0.000 2.353 166 L HA 0.406 4.744 4.340 -0.004 0.000 0.269 166 L C 0.487 177.383 176.870 0.043 0.000 1.085 166 L CA -0.283 54.588 54.840 0.052 0.000 0.938 166 L CB 1.000 43.108 42.059 0.082 0.000 1.312 166 L HN 0.466 nan 8.230 nan 0.000 0.429 167 S N -2.481 113.221 115.700 0.004 0.000 2.780 167 S HA -0.027 4.440 4.470 -0.004 0.000 0.248 167 S C 1.458 176.023 174.600 -0.058 0.000 1.036 167 S CA 0.163 58.357 58.200 -0.011 0.000 1.061 167 S CB 0.515 63.718 63.200 0.004 0.000 1.037 167 S HN 0.564 nan 8.310 nan 0.000 0.584 168 S N 1.912 117.568 115.700 -0.074 0.000 2.414 168 S HA 0.132 4.600 4.470 -0.004 0.000 0.227 168 S C 1.027 175.543 174.600 -0.140 0.000 1.022 168 S CA 0.519 58.666 58.200 -0.089 0.000 0.958 168 S CB -0.457 62.702 63.200 -0.067 0.000 0.797 168 S HN 0.755 nan 8.310 nan 0.000 0.493 172 H N 0.864 119.849 119.070 -0.141 0.000 2.658 172 H HA 0.626 5.179 4.556 -0.004 0.000 0.337 172 H C -0.633 174.480 175.328 -0.358 0.000 1.009 172 H CA -0.422 55.437 56.048 -0.315 0.000 1.231 172 H CB 2.036 31.554 29.762 -0.407 0.000 1.508 172 H HN 0.585 nan 8.280 nan 0.000 0.517 173 T N 4.676 119.087 114.554 -0.239 0.000 2.756 173 T HA 0.256 4.603 4.350 -0.004 0.000 0.290 173 T C -0.505 174.035 174.700 -0.266 0.000 0.985 173 T CA -0.564 61.459 62.100 -0.129 0.000 0.955 173 T CB -0.043 68.805 68.868 -0.034 0.000 0.930 173 T HN 0.240 nan 8.240 nan 0.000 0.451 174 F N 5.452 125.459 119.950 0.095 0.000 2.394 174 F HA 0.380 4.904 4.527 -0.004 0.000 0.340 174 F C -1.435 174.404 175.800 0.066 0.000 1.105 174 F CA -2.508 55.534 58.000 0.070 0.000 1.124 174 F CB 0.499 39.538 39.000 0.065 0.000 1.145 174 F HN 0.332 nan 8.300 nan 0.000 0.505 175 P HA 0.105 nan 4.420 nan 0.000 0.267 175 P C -0.792 176.605 177.300 0.161 0.000 1.200 175 P CA -0.283 62.897 63.100 0.134 0.000 0.772 175 P CB 0.694 32.451 31.700 0.096 0.000 0.855 176 A N 3.093 125.994 122.820 0.135 0.000 2.425 176 A HA 0.396 4.713 4.320 -0.004 0.000 0.249 176 A C -0.243 177.461 177.584 0.200 0.000 1.084 176 A CA -0.034 52.108 52.037 0.175 0.000 0.781 176 A CB -0.334 18.742 19.000 0.127 0.000 1.019 176 A HN 0.479 nan 8.150 nan 0.000 0.490 177 L N 1.440 122.799 121.223 0.227 0.000 2.341 177 L HA 0.497 4.834 4.340 -0.004 0.000 0.267 177 L C -0.458 176.522 176.870 0.184 0.000 1.009 177 L CA -0.731 54.224 54.840 0.191 0.000 0.819 177 L CB 1.667 43.792 42.059 0.110 0.000 1.323 177 L HN 0.643 nan 8.230 nan 0.000 0.425 178 L N 2.724 123.991 121.223 0.075 0.000 2.281 178 L HA 0.405 4.743 4.340 -0.004 0.000 0.285 178 L C -0.311 176.506 176.870 -0.088 0.000 1.074 178 L CA 0.492 55.248 54.840 -0.141 0.000 0.817 178 L CB 0.451 42.410 42.059 -0.167 0.000 1.168 178 L HN 0.659 nan 8.230 nan 0.000 0.434 179 Q N 3.805 123.536 119.800 -0.114 0.000 2.303 179 Q HA 0.514 4.852 4.340 -0.004 0.000 0.267 179 Q C -0.685 175.263 176.000 -0.086 0.000 1.011 179 Q CA -0.286 55.477 55.803 -0.066 0.000 0.740 179 Q CB 1.074 29.797 28.738 -0.025 0.000 1.250 179 Q HN 0.932 nan 8.270 nan 0.000 0.458 184 L N 0.559 121.631 121.223 -0.251 0.000 2.472 184 L HA 0.659 4.996 4.340 -0.004 0.000 0.260 184 L C -0.986 175.677 176.870 -0.346 0.000 0.963 184 L CA -1.747 52.952 54.840 -0.235 0.000 0.829 184 L CB 1.605 43.594 42.059 -0.118 0.000 1.348 184 L HN 0.108 nan 8.230 nan 0.000 0.408 185 Y N 0.821 120.911 120.300 -0.350 0.000 2.301 185 Y HA 0.632 5.179 4.550 -0.005 0.000 0.328 185 Y C 0.556 176.204 175.900 -0.420 0.000 1.242 185 Y CA -0.092 57.705 58.100 -0.505 0.000 1.323 185 Y CB 1.300 39.219 38.460 -0.901 0.000 1.266 185 Y HN 0.471 nan 8.280 nan 0.000 0.527 186 T N 3.987 118.586 114.554 0.075 0.000 2.952 186 T HA 0.636 4.984 4.350 -0.004 0.000 0.305 186 T C -0.947 173.897 174.700 0.240 0.000 1.064 186 T CA -0.862 61.342 62.100 0.173 0.000 1.008 186 T CB 1.165 70.100 68.868 0.110 0.000 1.078 186 T HN 0.538 nan 8.240 nan 0.000 0.459 187 M N 0.436 120.203 119.600 0.279 0.000 2.683 187 M HA 0.904 5.382 4.480 -0.004 0.000 0.274 187 M C -1.063 175.360 176.300 0.205 0.000 1.272 187 M CA -0.736 54.708 55.300 0.240 0.000 0.833 187 M CB 1.741 34.493 32.600 0.253 0.000 1.708 187 M HN 0.451 nan 8.290 nan 0.000 0.463 188 S N -0.382 115.464 115.700 0.243 0.000 2.595 188 S HA 0.929 5.396 4.470 -0.004 0.000 0.281 188 S C -1.024 173.822 174.600 0.410 0.000 1.117 188 S CA -0.678 57.677 58.200 0.258 0.000 0.873 188 S CB 1.689 64.987 63.200 0.164 0.000 1.108 188 S HN 1.086 nan 8.310 nan 0.000 0.477 189 S N 0.564 116.500 115.700 0.394 0.000 2.541 189 S HA 0.839 5.307 4.470 -0.004 0.000 0.280 189 S C -0.918 173.994 174.600 0.520 0.000 1.112 189 S CA -0.345 58.129 58.200 0.457 0.000 0.925 189 S CB 1.395 64.837 63.200 0.403 0.000 1.067 189 S HN 1.434 nan 8.310 nan 0.000 0.479 190 S N 2.259 118.188 115.700 0.381 0.000 2.599 190 S HA 0.887 5.354 4.470 -0.004 0.000 0.287 190 S C -1.230 173.194 174.600 -0.292 0.000 1.105 190 S CA -0.683 57.586 58.200 0.115 0.000 0.899 190 S CB 1.609 64.948 63.200 0.232 0.000 1.100 190 S HN 0.968 nan 8.310 nan 0.000 0.482 191 V N 1.233 120.763 119.914 -0.639 0.000 2.888 191 V HA 0.745 4.863 4.120 -0.004 0.000 0.309 191 V C -1.158 174.640 176.094 -0.493 0.000 1.114 191 V CA -0.182 61.663 62.300 -0.759 0.000 0.940 191 V CB 2.488 33.484 31.823 -1.379 0.000 1.021 191 V HN 1.166 nan 8.190 nan 0.000 0.426 192 T N 5.240 119.588 114.554 -0.344 0.000 2.807 192 T HA 0.723 5.071 4.350 -0.004 0.000 0.279 192 T C -0.610 173.975 174.700 -0.192 0.000 0.993 192 T CA -0.354 61.610 62.100 -0.227 0.000 0.970 192 T CB 1.391 70.175 68.868 -0.140 0.000 0.950 192 T HN 1.017 nan 8.240 nan 0.000 0.441 193 V N 1.216 121.038 119.914 -0.153 0.000 3.102 193 V HA 0.788 4.905 4.120 -0.004 0.000 0.312 193 V C -3.087 172.986 176.094 -0.034 0.000 1.135 193 V CA -3.438 58.808 62.300 -0.090 0.000 1.022 193 V CB 1.523 33.300 31.823 -0.076 0.000 1.056 193 V HN 0.472 nan 8.190 nan 0.000 0.436 194 P HA 0.299 nan 4.420 nan 0.000 0.265 194 P C 0.960 178.289 177.300 0.048 0.000 1.193 194 P CA 1.040 64.149 63.100 0.015 0.000 0.765 194 P CB 0.804 32.516 31.700 0.019 0.000 0.823 195 S N 1.917 117.647 115.700 0.050 0.000 2.419 195 S HA -0.114 4.354 4.470 -0.004 0.000 0.235 195 S C 1.136 175.795 174.600 0.097 0.000 1.019 195 S CA 1.466 59.716 58.200 0.084 0.000 0.982 195 S CB -0.836 62.402 63.200 0.064 0.000 0.789 195 S HN 0.610 nan 8.310 nan 0.000 0.490 199 W N 3.545 124.846 121.300 0.002 0.000 2.883 199 W HA 0.728 5.385 4.660 -0.004 0.000 0.335 199 W C -2.888 173.636 176.519 0.010 0.000 1.083 199 W CA -1.718 55.633 57.345 0.009 0.000 1.233 199 W CB 2.055 31.519 29.460 0.007 0.000 1.412 199 W HN -0.051 nan 8.180 nan 0.000 0.490 203 Q N 2.132 121.945 119.800 0.020 0.000 2.266 203 Q HA 0.657 4.994 4.340 -0.004 0.000 0.261 203 Q C -0.961 175.126 176.000 0.146 0.000 0.985 203 Q CA -0.327 55.520 55.803 0.073 0.000 0.873 203 Q CB 1.999 30.796 28.738 0.098 0.000 1.306 203 Q HN 0.594 nan 8.270 nan 0.000 0.447 204 T N -1.721 112.925 114.554 0.154 0.000 2.902 204 T HA 0.638 4.985 4.350 -0.004 0.000 0.283 204 T C -0.114 174.744 174.700 0.264 0.000 1.009 204 T CA -0.873 61.378 62.100 0.252 0.000 1.051 204 T CB 1.249 70.223 68.868 0.176 0.000 0.999 204 T HN 0.432 nan 8.240 nan 0.000 0.474 205 V N -0.092 120.024 119.914 0.337 0.000 2.715 205 V HA 0.936 5.054 4.120 -0.004 0.000 0.310 205 V C -0.542 175.739 176.094 0.311 0.000 1.054 205 V CA -0.370 62.102 62.300 0.288 0.000 0.928 205 V CB 1.698 33.655 31.823 0.224 0.000 1.007 205 V HN 1.145 nan 8.190 nan 0.000 0.437 209 S N 1.809 117.250 115.700 -0.431 0.000 2.433 209 S HA 0.735 5.202 4.470 -0.004 0.000 0.310 209 S C -0.243 174.206 174.600 -0.252 0.000 1.097 209 S CA -0.463 57.585 58.200 -0.254 0.000 1.103 209 S CB 1.424 64.524 63.200 -0.168 0.000 0.992 209 S HN 0.867 nan 8.310 nan 0.000 0.469 210 V N 3.096 122.888 119.914 -0.203 0.000 2.384 210 V HA 0.731 4.848 4.120 -0.004 0.000 0.287 210 V C 0.040 176.056 176.094 -0.130 0.000 1.020 210 V CA -0.682 61.508 62.300 -0.184 0.000 0.850 210 V CB 1.238 32.944 31.823 -0.195 0.000 0.987 210 V HN 0.932 nan 8.190 nan 0.000 0.436 211 A N 3.541 126.293 122.820 -0.114 0.000 2.287 211 A HA 0.636 4.953 4.320 -0.004 0.000 0.317 211 A C -0.424 177.135 177.584 -0.040 0.000 1.220 211 A CA -0.437 51.557 52.037 -0.072 0.000 0.835 211 A CB 0.445 19.403 19.000 -0.070 0.000 1.180 211 A HN 0.976 nan 8.150 nan 0.000 0.500 212 H N 6.068 125.058 119.070 -0.133 0.000 2.541 212 H HA 0.244 4.797 4.556 -0.004 0.000 0.246 212 H C -2.031 173.257 175.328 -0.067 0.000 1.341 212 H CA -1.830 54.139 56.048 -0.132 0.000 1.469 212 H CB 1.510 31.187 29.762 -0.141 0.000 1.472 212 H HN 0.516 nan 8.280 nan 0.000 0.503 213 P HA -0.186 nan 4.420 nan 0.000 0.217 213 P C 1.385 178.538 177.300 -0.246 0.000 1.148 213 P CA 1.432 64.424 63.100 -0.180 0.000 0.828 213 P CB 0.250 31.872 31.700 -0.130 0.000 0.783 214 A N 0.815 123.367 122.820 -0.447 0.000 1.978 214 A HA -0.145 4.172 4.320 -0.004 0.000 0.220 214 A C 2.125 179.567 177.584 -0.237 0.000 1.170 214 A CA 2.306 54.125 52.037 -0.363 0.000 0.636 214 A CB -1.233 17.490 19.000 -0.462 0.000 0.810 214 A HN 0.452 nan 8.150 nan 0.000 0.448 215 S N -2.325 113.211 115.700 -0.273 0.000 2.663 215 S HA 0.356 4.824 4.470 -0.004 0.000 0.243 215 S C 0.358 174.958 174.600 0.001 0.000 1.009 215 S CA 0.592 58.790 58.200 -0.004 0.000 0.988 215 S CB -0.333 63.001 63.200 0.223 0.000 0.896 215 S HN 0.597 nan 8.310 nan 0.000 0.502 216 S N 1.480 117.148 115.700 -0.054 0.000 3.447 216 S HA -0.125 4.342 4.470 -0.004 0.000 0.371 216 S C 0.042 174.639 174.600 -0.004 0.000 0.951 216 S CA 1.000 59.181 58.200 -0.031 0.000 1.269 216 S CB -1.819 61.370 63.200 -0.017 0.000 0.919 216 S HN 0.809 nan 8.310 nan 0.000 0.516 217 T N 1.811 116.369 114.554 0.006 0.000 2.885 217 T HA 0.664 5.011 4.350 -0.004 0.000 0.285 217 T C -0.027 174.670 174.700 -0.006 0.000 1.019 217 T CA -0.527 61.586 62.100 0.021 0.000 1.010 217 T CB 2.036 70.947 68.868 0.072 0.000 1.022 217 T HN 0.169 nan 8.240 nan 0.000 0.466 218 T N 2.175 116.717 114.554 -0.021 0.000 3.335 218 T HA 0.486 4.834 4.350 -0.004 0.000 0.321 218 T C -0.817 173.855 174.700 -0.047 0.000 0.960 218 T CA -0.506 61.569 62.100 -0.041 0.000 1.034 218 T CB 0.799 69.644 68.868 -0.038 0.000 1.040 218 T HN 0.413 nan 8.240 nan 0.000 0.454 219 V N 2.272 122.145 119.914 -0.069 0.000 2.769 219 V HA 0.716 4.834 4.120 -0.004 0.000 0.312 219 V C -0.761 175.278 176.094 -0.093 0.000 1.061 219 V CA -0.964 61.293 62.300 -0.072 0.000 0.931 219 V CB 2.386 34.157 31.823 -0.087 0.000 1.010 219 V HN 0.692 nan 8.190 nan 0.000 0.433 220 D N 1.657 122.011 120.400 -0.077 0.000 2.481 220 D HA 0.660 5.298 4.640 -0.004 0.000 0.244 220 D C -0.738 175.520 176.300 -0.071 0.000 1.057 220 D CA -0.540 53.408 54.000 -0.086 0.000 0.848 220 D CB 2.275 43.042 40.800 -0.055 0.000 1.388 220 D HN 0.455 nan 8.370 nan 0.000 0.475 221 K N 1.088 121.435 120.400 -0.089 0.000 2.502 221 K HA 0.288 4.606 4.320 -0.004 0.000 0.254 221 K C -0.878 175.725 176.600 0.004 0.000 0.947 221 K CA -0.735 55.527 56.287 -0.043 0.000 0.834 221 K CB 1.310 33.772 32.500 -0.064 0.000 1.112 221 K HN 0.151 nan 8.250 nan 0.000 0.427 222 K N 4.801 125.236 120.400 0.058 0.000 2.201 222 K HA 0.288 4.605 4.320 -0.004 0.000 0.278 222 K C -0.695 176.015 176.600 0.182 0.000 1.027 222 K CA -0.500 55.857 56.287 0.117 0.000 0.909 222 K CB 0.608 33.169 32.500 0.102 0.000 1.062 222 K HN 0.423 nan 8.250 nan 0.000 0.465 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.173 63.100 0.122 0.000 0.800 227 P CB 0.000 31.620 31.700 -0.134 0.000 0.726