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 3h1h_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 H N 2.327 121.401 119.070 0.007 0.000 2.489 2 H HA -0.105 4.451 4.556 0.000 0.000 0.295 2 H C 1.185 176.518 175.328 0.009 0.000 1.082 2 H CA 2.242 58.295 56.048 0.009 0.000 1.295 2 H CB -0.185 29.582 29.762 0.008 0.000 1.380 2 H HN 0.802 nan 8.280 nan 0.000 0.548 3 N N 1.081 119.347 118.700 -0.723 0.000 2.309 3 N HA -0.103 4.637 4.740 0.000 0.000 0.182 3 N C 0.406 175.797 175.510 -0.198 0.000 1.018 3 N CA 1.058 53.801 53.050 -0.510 0.000 0.876 3 N CB -0.088 38.166 38.487 -0.388 0.000 0.972 3 N HN 0.433 nan 8.380 nan 0.000 0.434 4 D N 0.771 121.092 120.400 -0.131 0.000 2.324 4 D HA 0.077 4.717 4.640 0.000 0.000 0.235 4 D C -0.124 176.160 176.300 -0.028 0.000 1.095 4 D CA 0.197 54.161 54.000 -0.060 0.000 0.871 4 D CB 0.342 41.118 40.800 -0.039 0.000 0.906 4 D HN -0.049 nan 8.370 nan 0.000 0.522 5 V N 0.755 120.656 119.914 -0.021 0.000 2.459 5 V HA 0.480 4.600 4.120 0.000 0.000 0.295 5 V C 0.313 176.422 176.094 0.024 0.000 1.029 5 V CA -0.539 61.770 62.300 0.016 0.000 0.874 5 V CB 1.954 33.806 31.823 0.048 0.000 0.985 5 V HN 0.129 nan 8.190 nan 0.000 0.438 6 T N 1.184 115.756 114.554 0.030 0.000 2.903 6 T HA 0.677 5.027 4.350 0.000 0.000 0.299 6 T C -0.717 174.017 174.700 0.057 0.000 1.093 6 T CA -0.756 61.367 62.100 0.038 0.000 1.002 6 T CB 1.649 70.532 68.868 0.025 0.000 1.127 6 T HN 0.236 nan 8.240 nan 0.000 0.488 7 V N 3.615 123.575 119.914 0.077 0.000 2.508 7 V HA 0.274 4.394 4.120 0.000 0.000 0.281 7 V C -1.491 174.675 176.094 0.120 0.000 1.041 7 V CA -0.989 61.386 62.300 0.124 0.000 1.016 7 V CB -0.097 31.816 31.823 0.151 0.000 0.984 7 V HN 0.844 nan 8.190 nan 0.000 0.478 8 P HA 0.067 nan 4.420 nan 0.000 0.273 8 P C -0.670 176.617 177.300 -0.021 0.000 1.258 8 P CA -0.323 62.768 63.100 -0.014 0.000 0.802 8 P CB 0.311 31.939 31.700 -0.121 0.000 1.040 9 D N -0.670 119.657 120.400 -0.121 0.000 2.313 9 D HA 0.178 4.818 4.640 0.000 0.000 0.239 9 D C -0.539 175.641 176.300 -0.200 0.000 1.142 9 D CA -0.093 53.863 54.000 -0.073 0.000 0.847 9 D CB -0.152 40.611 40.800 -0.061 0.000 1.082 9 D HN 0.134 nan 8.370 nan 0.000 0.480 10 F N 1.972 121.964 119.950 0.071 0.000 2.660 10 F HA 0.136 4.663 4.527 0.000 0.000 0.297 10 F C 2.140 177.981 175.800 0.068 0.000 1.132 10 F CA -0.191 57.892 58.000 0.138 0.000 1.372 10 F CB 0.238 39.328 39.000 0.150 0.000 1.003 10 F HN 0.324 nan 8.300 nan 0.000 0.524 11 S N 0.404 116.146 115.700 0.071 0.000 2.399 11 S HA -0.228 4.242 4.470 0.000 0.000 0.231 11 S C 2.484 177.039 174.600 -0.074 0.000 1.022 11 S CA 1.165 59.373 58.200 0.013 0.000 0.983 11 S CB -0.311 62.875 63.200 -0.023 0.000 0.803 11 S HN 0.467 nan 8.310 nan 0.000 0.480 12 A N 0.130 122.807 122.820 -0.238 0.000 2.024 12 A HA -0.111 4.209 4.320 0.000 0.000 0.220 12 A C 1.651 178.927 177.584 -0.513 0.000 1.164 12 A CA 1.488 53.233 52.037 -0.487 0.000 0.643 12 A CB -0.552 17.943 19.000 -0.842 0.000 0.806 12 A HN 0.640 nan 8.150 nan 0.000 0.451 13 Y N -1.556 118.791 120.300 0.079 0.000 2.581 13 Y HA 0.290 4.840 4.550 0.000 0.000 0.271 13 Y C 1.170 177.120 175.900 0.083 0.000 1.100 13 Y CA -0.661 57.498 58.100 0.100 0.000 1.281 13 Y CB -0.159 38.407 38.460 0.178 0.000 1.237 13 Y HN 0.054 nan 8.280 nan 0.000 0.514 14 R N 1.729 122.370 120.500 0.234 0.000 2.802 14 R HA 0.008 4.348 4.340 0.000 0.000 0.264 14 R C 0.265 176.608 176.300 0.072 0.000 0.996 14 R CA 0.227 56.407 56.100 0.134 0.000 1.123 14 R CB 0.313 30.677 30.300 0.107 0.000 0.996 14 R HN 0.185 nan 8.270 nan 0.000 0.444 15 R N 1.300 121.823 120.500 0.037 0.000 2.577 15 R HA -0.039 4.301 4.340 0.000 0.000 0.269 15 R C 1.281 177.577 176.300 -0.007 0.000 1.084 15 R CA -0.368 55.734 56.100 0.003 0.000 1.163 15 R CB 0.445 30.733 30.300 -0.020 0.000 1.100 15 R HN 0.728 nan 8.270 nan 0.000 0.547 16 E N 1.237 121.422 120.200 -0.026 0.000 2.049 16 E HA -0.272 4.078 4.350 0.000 0.000 0.198 16 E C 0.680 177.266 176.600 -0.023 0.000 1.007 16 E CA 1.844 58.227 56.400 -0.028 0.000 0.809 16 E CB 0.112 29.787 29.700 -0.043 0.000 0.749 16 E HN 0.488 nan 8.360 nan 0.000 0.450 17 D N -0.026 120.357 120.400 -0.029 0.000 2.218 17 D HA -0.126 4.514 4.640 0.000 0.000 0.204 17 D C 1.438 177.730 176.300 -0.013 0.000 0.976 17 D CA 1.304 55.290 54.000 -0.023 0.000 0.853 17 D CB 0.155 40.938 40.800 -0.028 0.000 0.939 17 D HN 0.246 nan 8.370 nan 0.000 0.481 18 V N -1.032 118.877 119.914 -0.008 0.000 2.955 18 V HA 0.293 4.413 4.120 0.000 0.000 0.379 18 V C 1.135 177.236 176.094 0.012 0.000 1.288 18 V CA -0.234 62.066 62.300 0.001 0.000 1.358 18 V CB 0.536 32.358 31.823 -0.001 0.000 1.406 18 V HN -0.173 nan 8.190 nan 0.000 0.569 19 M N 1.125 120.729 119.600 0.008 0.000 2.466 19 M HA 0.391 4.871 4.480 0.000 0.000 0.265 19 M C 0.625 176.932 176.300 0.011 0.000 1.122 19 M CA 0.988 56.295 55.300 0.012 0.000 1.157 19 M CB 0.085 32.687 32.600 0.002 0.000 1.352 19 M HN 0.559 nan 8.290 nan 0.000 0.464 20 D N 0.344 120.748 120.400 0.006 0.000 2.347 20 D HA 0.431 5.071 4.640 0.000 0.000 0.235 20 D C 0.676 176.981 176.300 0.008 0.000 1.149 20 D CA 0.172 54.175 54.000 0.005 0.000 0.850 20 D CB 1.214 42.014 40.800 0.000 0.000 1.061 20 D HN 0.295 nan 8.370 nan 0.000 0.487 21 A N 3.096 125.923 122.820 0.012 0.000 2.259 21 A HA -0.025 4.295 4.320 0.000 0.000 0.212 21 A C 1.465 179.055 177.584 0.010 0.000 1.178 21 A CA 1.358 53.404 52.037 0.014 0.000 0.734 21 A CB -0.541 18.470 19.000 0.018 0.000 0.774 21 A HN 0.595 nan 8.150 nan 0.000 0.481 22 T N -4.162 110.395 114.554 0.006 0.000 3.200 22 T HA 0.308 4.658 4.350 0.000 0.000 0.284 22 T C 0.008 174.710 174.700 0.002 0.000 1.009 22 T CA 0.219 62.321 62.100 0.004 0.000 0.907 22 T CB -0.091 68.779 68.868 0.003 0.000 1.120 22 T HN 0.081 nan 8.240 nan 0.000 0.534 23 T N 1.664 116.219 114.554 0.002 0.000 2.812 23 T HA 0.550 4.900 4.350 0.000 0.000 0.282 23 T C -0.200 174.500 174.700 -0.000 0.000 0.990 23 T CA -0.606 61.494 62.100 0.000 0.000 0.960 23 T CB 1.677 70.544 68.868 -0.002 0.000 0.948 23 T HN 0.221 nan 8.240 nan 0.000 0.438 24 S N 2.012 117.711 115.700 -0.001 0.000 2.575 24 S HA 0.022 4.492 4.470 0.000 0.000 0.295 24 S C 1.619 176.217 174.600 -0.003 0.000 1.267 24 S CA -0.007 58.192 58.200 -0.001 0.000 1.074 24 S CB 0.073 63.273 63.200 -0.001 0.000 0.829 24 S HN 0.844 nan 8.310 nan 0.000 0.497 25 S N 4.488 120.186 115.700 -0.004 0.000 2.489 25 S HA -0.041 4.429 4.470 0.000 0.000 0.228 25 S C 1.556 176.151 174.600 -0.009 0.000 0.995 25 S CA 0.025 58.221 58.200 -0.007 0.000 0.934 25 S CB -0.174 63.021 63.200 -0.009 0.000 0.771 25 S HN 0.787 nan 8.310 nan 0.000 0.522 26 Q N 2.050 121.846 119.800 -0.006 0.000 2.170 26 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 26 Q C 2.471 178.469 176.000 -0.004 0.000 0.976 26 Q CA 2.079 57.879 55.803 -0.005 0.000 0.858 26 Q CB -1.598 27.139 28.738 -0.002 0.000 0.907 26 Q HN 0.924 nan 8.270 nan 0.000 0.433 27 T N -1.138 113.413 114.554 -0.004 0.000 2.833 27 T HA -0.096 4.254 4.350 0.000 0.000 0.269 27 T C 1.902 176.599 174.700 -0.005 0.000 1.054 27 T CA 1.487 63.585 62.100 -0.003 0.000 1.135 27 T CB -0.292 68.575 68.868 -0.003 0.000 0.869 27 T HN 0.326 nan 8.240 nan 0.000 0.466 28 S N 1.191 116.886 115.700 -0.009 0.000 2.556 28 S HA 0.145 4.615 4.470 0.000 0.000 0.216 28 S C 2.063 176.654 174.600 -0.016 0.000 0.970 28 S CA 0.342 58.534 58.200 -0.013 0.000 0.912 28 S CB -0.326 62.864 63.200 -0.018 0.000 0.790 28 S HN 0.690 nan 8.310 nan 0.000 0.504 29 S N 3.066 118.757 115.700 -0.015 0.000 2.343 29 S HA -0.202 4.268 4.470 0.000 0.000 0.219 29 S C 1.707 176.293 174.600 -0.022 0.000 1.033 29 S CA 1.196 59.383 58.200 -0.022 0.000 1.014 29 S CB -0.966 62.224 63.200 -0.017 0.000 0.915 29 S HN 0.660 nan 8.310 nan 0.000 0.435 30 E N 1.386 121.583 120.200 -0.006 0.000 2.171 30 E HA -0.202 4.148 4.350 0.000 0.000 0.197 30 E C 1.635 178.241 176.600 0.009 0.000 0.997 30 E CA 1.449 57.852 56.400 0.006 0.000 0.810 30 E CB -0.385 29.325 29.700 0.017 0.000 0.738 30 E HN 0.588 nan 8.360 nan 0.000 0.467 31 D N 0.365 120.769 120.400 0.006 0.000 2.091 31 D HA -0.055 4.585 4.640 0.000 0.000 0.199 31 D C 1.966 178.281 176.300 0.025 0.000 0.980 31 D CA 0.826 54.838 54.000 0.020 0.000 0.831 31 D CB -0.079 40.722 40.800 0.001 0.000 0.987 31 D HN 0.028 nan 8.370 nan 0.000 0.460 32 R N 0.503 120.996 120.500 -0.011 0.000 2.105 32 R HA -0.091 4.249 4.340 0.000 0.000 0.239 32 R C 2.118 178.393 176.300 -0.042 0.000 1.135 32 R CA 1.128 57.217 56.100 -0.019 0.000 0.967 32 R CB -0.019 30.255 30.300 -0.043 0.000 0.861 32 R HN 0.201 nan 8.270 nan 0.000 0.442 33 K N -0.608 119.720 120.400 -0.120 0.000 2.044 33 K HA 0.006 4.326 4.320 0.000 0.000 0.204 33 K C 2.248 178.694 176.600 -0.258 0.000 1.049 33 K CA 1.084 57.166 56.287 -0.341 0.000 0.945 33 K CB -0.194 32.100 32.500 -0.343 0.000 0.724 33 K HN 0.250 nan 8.250 nan 0.000 0.440 34 G N 1.321 110.099 108.800 -0.037 0.000 2.475 34 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 34 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 34 G C 1.320 176.282 174.900 0.102 0.000 1.125 34 G CA 0.622 45.764 45.100 0.069 0.000 0.755 34 G HN 0.200 nan 8.290 nan 0.000 0.565 35 F N 1.928 121.854 119.950 -0.040 0.000 2.053 35 F HA -0.006 4.521 4.527 0.000 0.000 0.292 35 F C 2.967 178.762 175.800 -0.008 0.000 1.125 35 F CA 1.804 59.793 58.000 -0.019 0.000 1.193 35 F CB -0.550 38.432 39.000 -0.029 0.000 0.996 35 F HN 0.142 nan 8.300 nan 0.000 0.470 36 S N -0.245 115.490 115.700 0.060 0.000 2.372 36 S HA -0.276 4.194 4.470 0.000 0.000 0.227 36 S C 2.016 176.615 174.600 -0.002 0.000 1.044 36 S CA 1.877 60.055 58.200 -0.037 0.000 1.050 36 S CB -1.040 62.134 63.200 -0.045 0.000 0.901 36 S HN 0.539 nan 8.310 nan 0.000 0.447 37 Y N 0.562 120.832 120.300 -0.050 0.000 2.181 37 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 37 Y C 2.475 178.314 175.900 -0.102 0.000 1.146 37 Y CA 0.521 58.587 58.100 -0.057 0.000 1.164 37 Y CB -0.263 38.183 38.460 -0.024 0.000 0.982 37 Y HN 0.212 nan 8.280 nan 0.000 0.515 38 L N -0.184 121.051 121.223 0.021 0.000 2.079 38 L HA -0.198 4.142 4.340 0.000 0.000 0.210 38 L C 2.073 178.845 176.870 -0.163 0.000 1.081 38 L CA 1.382 56.170 54.840 -0.086 0.000 0.752 38 L CB -0.761 41.207 42.059 -0.152 0.000 0.896 38 L HN -0.024 nan 8.230 nan 0.000 0.433 39 V N -0.820 118.932 119.914 -0.271 0.000 2.261 39 V HA -0.304 3.816 4.120 0.000 0.000 0.246 39 V C 2.478 178.510 176.094 -0.104 0.000 1.047 39 V CA 2.288 64.444 62.300 -0.241 0.000 1.015 39 V CB -1.138 30.519 31.823 -0.277 0.000 0.642 39 V HN 0.546 nan 8.190 nan 0.000 0.446 40 T N 0.500 115.027 114.554 -0.045 0.000 2.652 40 T HA -0.209 4.141 4.350 0.000 0.000 0.267 40 T C 2.080 176.761 174.700 -0.031 0.000 1.039 40 T CA 1.833 63.925 62.100 -0.013 0.000 1.153 40 T CB -0.566 68.323 68.868 0.036 0.000 0.863 40 T HN 0.573 nan 8.240 nan 0.000 0.428 41 A N 1.004 123.804 122.820 -0.034 0.000 1.948 41 A HA -0.193 4.127 4.320 0.000 0.000 0.220 41 A C 2.526 180.086 177.584 -0.039 0.000 1.177 41 A CA 2.330 54.342 52.037 -0.041 0.000 0.636 41 A CB -1.274 17.704 19.000 -0.036 0.000 0.815 41 A HN 0.503 nan 8.150 nan 0.000 0.449 42 T N -0.101 114.424 114.554 -0.049 0.000 2.737 42 T HA 0.052 4.402 4.350 0.000 0.000 0.265 42 T C 2.269 176.948 174.700 -0.036 0.000 1.038 42 T CA 1.459 63.530 62.100 -0.048 0.000 1.144 42 T CB -0.457 68.372 68.868 -0.066 0.000 0.866 42 T HN 0.629 nan 8.240 nan 0.000 0.434 43 A N 0.638 123.437 122.820 -0.035 0.000 1.948 43 A HA -0.169 4.151 4.320 0.000 0.000 0.220 43 A C 2.690 180.266 177.584 -0.013 0.000 1.177 43 A CA 1.712 53.736 52.037 -0.022 0.000 0.636 43 A CB -1.384 17.604 19.000 -0.019 0.000 0.815 43 A HN 0.644 nan 8.150 nan 0.000 0.449 44 C N -1.454 117.836 119.300 -0.018 0.000 2.436 44 C HA -0.075 4.385 4.460 0.000 0.000 0.277 44 C C 2.709 177.698 174.990 -0.001 0.000 1.241 44 C CA 1.005 60.015 59.018 -0.013 0.000 1.721 44 C CB -1.368 26.358 27.740 -0.024 0.000 2.043 44 C HN 0.474 nan 8.230 nan 0.000 0.472 45 V N 1.628 121.539 119.914 -0.005 0.000 2.282 45 V HA -0.292 3.828 4.120 0.000 0.000 0.249 45 V C 2.711 178.825 176.094 0.033 0.000 1.057 45 V CA 2.422 64.727 62.300 0.007 0.000 1.032 45 V CB -1.394 30.422 31.823 -0.012 0.000 0.645 45 V HN 0.636 nan 8.190 nan 0.000 0.447 46 A N -0.224 122.606 122.820 0.017 0.000 1.865 46 A HA -0.254 4.066 4.320 0.000 0.000 0.217 46 A C 2.413 180.052 177.584 0.091 0.000 1.191 46 A CA 2.727 54.788 52.037 0.040 0.000 0.623 46 A CB -1.208 17.798 19.000 0.010 0.000 0.826 46 A HN 0.514 nan 8.150 nan 0.000 0.444 47 T N 0.589 115.171 114.554 0.046 0.000 2.635 47 T HA -0.123 4.227 4.350 0.000 0.000 0.267 47 T C 2.227 176.947 174.700 0.033 0.000 1.040 47 T CA 2.064 64.183 62.100 0.031 0.000 1.156 47 T CB -0.720 68.152 68.868 0.007 0.000 0.863 47 T HN 0.662 nan 8.240 nan 0.000 0.430 48 A N 0.998 123.839 122.820 0.035 0.000 1.884 48 A HA -0.202 4.118 4.320 0.000 0.000 0.219 48 A C 2.054 179.664 177.584 0.043 0.000 1.197 48 A CA 2.261 54.314 52.037 0.026 0.000 0.637 48 A CB -1.350 17.667 19.000 0.028 0.000 0.827 48 A HN 0.614 nan 8.150 nan 0.000 0.450 49 Y N 0.603 120.881 120.300 -0.036 0.000 2.014 49 Y HA -0.237 4.313 4.550 0.000 0.000 0.272 49 Y C 2.726 178.597 175.900 -0.047 0.000 1.164 49 Y CA 2.085 60.163 58.100 -0.037 0.000 1.114 49 Y CB -0.956 37.485 38.460 -0.032 0.000 0.961 49 Y HN 0.345 nan 8.280 nan 0.000 0.489 50 A N 0.856 123.653 122.820 -0.038 0.000 1.884 50 A HA -0.281 4.039 4.320 0.000 0.000 0.219 50 A C 2.486 179.942 177.584 -0.213 0.000 1.197 50 A CA 2.977 54.917 52.037 -0.163 0.000 0.637 50 A CB -1.816 17.181 19.000 -0.005 0.000 0.827 50 A HN 0.801 nan 8.150 nan 0.000 0.450 51 A N -0.391 122.349 122.820 -0.134 0.000 1.865 51 A HA -0.227 4.093 4.320 0.000 0.000 0.217 51 A C 2.190 179.672 177.584 -0.171 0.000 1.191 51 A CA 2.322 54.277 52.037 -0.136 0.000 0.623 51 A CB -0.552 18.399 19.000 -0.081 0.000 0.826 51 A HN 0.457 nan 8.150 nan 0.000 0.444 52 K N 0.215 120.518 120.400 -0.161 0.000 2.044 52 K HA -0.223 4.097 4.320 0.000 0.000 0.210 52 K C 1.698 178.170 176.600 -0.213 0.000 1.049 52 K CA 2.085 58.278 56.287 -0.158 0.000 0.927 52 K CB -0.621 31.799 32.500 -0.132 0.000 0.713 52 K HN 0.550 nan 8.250 nan 0.000 0.443 53 N N 0.532 119.041 118.700 -0.317 0.000 2.039 53 N HA -0.140 4.600 4.740 0.000 0.000 0.193 53 N C 2.033 177.371 175.510 -0.287 0.000 1.044 53 N CA 1.544 54.405 53.050 -0.315 0.000 0.847 53 N CB -0.495 37.732 38.487 -0.433 0.000 1.030 53 N HN -0.000 nan 8.380 nan 0.000 0.422 54 V N 1.451 121.159 119.914 -0.344 0.000 2.392 54 V HA -0.174 3.946 4.120 0.000 0.000 0.249 54 V C 2.508 178.272 176.094 -0.551 0.000 1.059 54 V CA 1.183 63.168 62.300 -0.525 0.000 1.051 54 V CB -0.439 31.050 31.823 -0.556 0.000 0.658 54 V HN 0.065 nan 8.190 nan 0.000 0.455 55 V N -0.451 119.277 119.914 -0.311 0.000 2.270 55 V HA -0.254 3.866 4.120 0.000 0.000 0.245 55 V C 2.565 178.604 176.094 -0.092 0.000 1.043 55 V CA 2.605 64.805 62.300 -0.167 0.000 1.014 55 V CB -0.875 30.888 31.823 -0.099 0.000 0.645 55 V HN 0.604 nan 8.190 nan 0.000 0.447 56 T N -0.353 114.137 114.554 -0.107 0.000 2.635 56 T HA -0.325 4.025 4.350 0.000 0.000 0.267 56 T C 1.909 176.593 174.700 -0.026 0.000 1.040 56 T CA 2.110 64.173 62.100 -0.061 0.000 1.156 56 T CB -0.312 68.508 68.868 -0.080 0.000 0.863 56 T HN 0.549 nan 8.240 nan 0.000 0.430 57 Q N -0.048 119.717 119.800 -0.060 0.000 2.002 57 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 57 Q C 2.207 178.327 176.000 0.200 0.000 0.988 57 Q CA 1.743 57.562 55.803 0.027 0.000 0.843 57 Q CB -0.421 28.304 28.738 -0.022 0.000 0.908 57 Q HN 0.572 nan 8.270 nan 0.000 0.420 58 F N 0.298 120.227 119.950 -0.035 0.000 2.095 58 F HA -0.264 4.263 4.527 0.000 0.000 0.298 58 F C 2.303 178.086 175.800 -0.027 0.000 1.104 58 F CA 0.052 58.035 58.000 -0.029 0.000 1.232 58 F CB -0.161 38.822 39.000 -0.028 0.000 0.987 58 F HN 0.132 nan 8.300 nan 0.000 0.475 59 I N 0.695 121.368 120.570 0.171 0.000 2.151 59 I HA -0.320 3.850 4.170 0.000 0.000 0.243 59 I C 2.671 178.819 176.117 0.051 0.000 1.080 59 I CA 2.079 63.427 61.300 0.080 0.000 1.339 59 I CB -1.618 36.406 38.000 0.041 0.000 1.039 59 I HN 0.147 nan 8.210 nan 0.000 0.409 60 S N 0.263 115.993 115.700 0.049 0.000 2.515 60 S HA -0.086 4.384 4.470 0.000 0.000 0.231 60 S C 1.929 176.545 174.600 0.028 0.000 0.987 60 S CA 0.846 59.063 58.200 0.029 0.000 0.936 60 S CB -0.678 62.535 63.200 0.021 0.000 0.766 60 S HN 0.548 nan 8.310 nan 0.000 0.528 61 S N 0.815 116.542 115.700 0.045 0.000 2.603 61 S HA 0.186 4.656 4.470 0.000 0.000 0.229 61 S C 1.410 176.005 174.600 -0.008 0.000 0.972 61 S CA 0.255 58.465 58.200 0.017 0.000 0.935 61 S CB -0.565 62.638 63.200 0.004 0.000 0.769 61 S HN 0.606 nan 8.310 nan 0.000 0.536 62 L N 1.476 122.697 121.223 -0.003 0.000 2.556 62 L HA 0.237 4.577 4.340 0.000 0.000 0.226 62 L C 1.355 178.215 176.870 -0.016 0.000 1.089 62 L CA 0.138 54.968 54.840 -0.015 0.000 0.864 62 L CB 0.009 42.060 42.059 -0.014 0.000 1.067 62 L HN 0.408 nan 8.230 nan 0.000 0.477 63 S N 0.508 116.202 115.700 -0.010 0.000 2.634 63 S HA 0.489 4.959 4.470 0.000 0.000 0.261 63 S C 0.562 175.152 174.600 -0.018 0.000 1.271 63 S CA -0.446 57.746 58.200 -0.014 0.000 0.985 63 S CB 1.134 64.329 63.200 -0.009 0.000 0.968 63 S HN 0.142 nan 8.310 nan 0.000 0.568 64 A N 2.028 124.835 122.820 -0.022 0.000 2.591 64 A HA 0.370 4.690 4.320 0.000 0.000 0.244 64 A C 0.952 178.523 177.584 -0.021 0.000 1.031 64 A CA 0.120 52.141 52.037 -0.026 0.000 0.767 64 A CB -1.159 17.823 19.000 -0.029 0.000 0.942 64 A HN 1.295 nan 8.150 nan 0.000 0.514 65 S N 2.403 118.089 115.700 -0.023 0.000 2.614 65 S HA 0.515 4.985 4.470 0.000 0.000 0.265 65 S C 1.533 176.123 174.600 -0.017 0.000 1.303 65 S CA -0.280 57.909 58.200 -0.019 0.000 1.000 65 S CB 1.115 64.302 63.200 -0.021 0.000 0.935 65 S HN 1.659 nan 8.310 nan 0.000 0.551 66 A N 1.755 124.567 122.820 -0.013 0.000 1.903 66 A HA -0.251 4.069 4.320 0.000 0.000 0.219 66 A C 1.958 179.535 177.584 -0.012 0.000 1.191 66 A CA 2.066 54.097 52.037 -0.010 0.000 0.638 66 A CB -1.391 17.605 19.000 -0.007 0.000 0.823 66 A HN 1.013 nan 8.150 nan 0.000 0.451 67 D N -0.288 120.103 120.400 -0.015 0.000 2.218 67 D HA -0.109 4.531 4.640 0.000 0.000 0.204 67 D C 1.784 178.070 176.300 -0.023 0.000 0.976 67 D CA 1.630 55.620 54.000 -0.017 0.000 0.853 67 D CB -0.665 40.124 40.800 -0.019 0.000 0.939 67 D HN 0.292 nan 8.370 nan 0.000 0.481 68 V N 0.909 120.806 119.914 -0.029 0.000 2.446 68 V HA -0.106 4.014 4.120 0.000 0.000 0.244 68 V C 2.764 178.837 176.094 -0.035 0.000 1.039 68 V CA 0.673 62.949 62.300 -0.040 0.000 1.045 68 V CB -0.370 31.426 31.823 -0.046 0.000 0.681 68 V HN 0.162 nan 8.190 nan 0.000 0.459 69 L N 0.420 121.629 121.223 -0.023 0.000 2.191 69 L HA -0.124 4.216 4.340 0.000 0.000 0.212 69 L C 2.612 179.479 176.870 -0.005 0.000 1.103 69 L CA 1.286 56.117 54.840 -0.014 0.000 0.769 69 L CB -0.741 41.313 42.059 -0.008 0.000 0.908 69 L HN 0.368 nan 8.230 nan 0.000 0.438 70 A N -0.180 122.636 122.820 -0.007 0.000 2.125 70 A HA -0.072 4.248 4.320 0.000 0.000 0.219 70 A C 1.968 179.557 177.584 0.008 0.000 1.156 70 A CA 1.186 53.224 52.037 0.001 0.000 0.671 70 A CB -0.339 18.660 19.000 -0.003 0.000 0.794 70 A HN 0.460 nan 8.150 nan 0.000 0.459 71 L N -1.263 119.958 121.223 -0.005 0.000 2.808 71 L HA 0.122 4.462 4.340 0.000 0.000 0.246 71 L C 2.203 179.070 176.870 -0.005 0.000 1.153 71 L CA 0.474 55.312 54.840 -0.003 0.000 0.956 71 L CB 0.161 42.195 42.059 -0.041 0.000 1.270 71 L HN 0.395 nan 8.230 nan 0.000 0.528 72 S N 1.474 117.181 115.700 0.011 0.000 2.353 72 S HA -0.134 4.336 4.470 0.000 0.000 0.222 72 S C 0.859 175.578 174.600 0.199 0.000 1.035 72 S CA 1.271 59.491 58.200 0.033 0.000 1.025 72 S CB 0.092 63.312 63.200 0.032 0.000 0.902 72 S HN 0.533 nan 8.310 nan 0.000 0.440 73 K N -0.172 120.356 120.400 0.213 0.000 2.426 73 K HA 0.651 4.971 4.320 0.000 0.000 0.251 73 K C -1.179 175.512 176.600 0.152 0.000 0.941 73 K CA -0.893 55.557 56.287 0.273 0.000 0.808 73 K CB 1.777 34.347 32.500 0.117 0.000 1.265 73 K HN 0.313 nan 8.250 nan 0.000 0.432 74 I N 1.433 122.027 120.570 0.040 0.000 2.569 74 I HA 0.231 4.401 4.170 0.000 0.000 0.296 74 I C -1.115 174.882 176.117 -0.200 0.000 1.028 74 I CA -0.733 60.533 61.300 -0.056 0.000 1.082 74 I CB 1.993 39.982 38.000 -0.020 0.000 1.264 74 I HN 0.895 nan 8.210 nan 0.000 0.429 75 E N 8.002 128.093 120.200 -0.182 0.000 2.129 75 E HA 0.473 4.823 4.350 0.000 0.000 0.268 75 E C -1.374 175.049 176.600 -0.295 0.000 0.900 75 E CA -0.681 55.581 56.400 -0.229 0.000 0.755 75 E CB 1.685 31.294 29.700 -0.152 0.000 1.117 75 E HN 0.511 nan 8.360 nan 0.000 0.410 76 I N 3.030 123.350 120.570 -0.417 0.000 2.359 76 I HA 0.210 4.380 4.170 0.000 0.000 0.294 76 I C 0.193 176.089 176.117 -0.367 0.000 0.987 76 I CA -0.967 60.017 61.300 -0.527 0.000 1.225 76 I CB 1.523 39.012 38.000 -0.852 0.000 1.366 76 I HN 0.497 nan 8.210 nan 0.000 0.466 77 K N 6.391 126.645 120.400 -0.243 0.000 2.273 77 K HA 0.277 4.597 4.320 0.000 0.000 0.287 77 K C 0.838 177.363 176.600 -0.125 0.000 1.089 77 K CA -0.336 55.867 56.287 -0.140 0.000 0.909 77 K CB 0.582 33.051 32.500 -0.052 0.000 1.123 77 K HN 0.662 nan 8.250 nan 0.000 0.473 78 L N 2.389 123.491 121.223 -0.202 0.000 2.189 78 L HA -0.219 4.121 4.340 0.000 0.000 0.214 78 L C 1.848 178.760 176.870 0.069 0.000 1.097 78 L CA 0.975 55.673 54.840 -0.237 0.000 0.764 78 L CB -0.374 41.484 42.059 -0.335 0.000 0.900 78 L HN 0.635 nan 8.230 nan 0.000 0.436 79 S N -0.563 115.180 115.700 0.073 0.000 2.419 79 S HA -0.216 4.254 4.470 0.000 0.000 0.235 79 S C 1.686 176.363 174.600 0.128 0.000 1.019 79 S CA 1.445 59.713 58.200 0.113 0.000 0.982 79 S CB -0.323 62.922 63.200 0.076 0.000 0.789 79 S HN 0.558 nan 8.310 nan 0.000 0.490 80 D N 0.863 121.335 120.400 0.120 0.000 2.317 80 D HA -0.014 4.626 4.640 0.000 0.000 0.211 80 D C 0.179 176.593 176.300 0.190 0.000 0.966 80 D CA 0.410 54.497 54.000 0.144 0.000 0.876 80 D CB 0.118 41.013 40.800 0.158 0.000 0.927 80 D HN 0.320 nan 8.370 nan 0.000 0.519 81 I N 3.370 124.086 120.570 0.243 0.000 2.330 81 I HA 0.247 4.417 4.170 0.000 0.000 0.286 81 I C -2.173 174.185 176.117 0.403 0.000 1.025 81 I CA -1.946 59.553 61.300 0.331 0.000 1.197 81 I CB 1.965 40.223 38.000 0.430 0.000 1.358 81 I HN -0.141 nan 8.210 nan 0.000 0.467 82 P HA 0.217 nan 4.420 nan 0.000 0.278 82 P C -0.498 177.018 177.300 0.360 0.000 1.258 82 P CA -0.509 62.800 63.100 0.348 0.000 0.811 82 P CB 1.004 32.808 31.700 0.173 0.000 1.063 83 E N -0.354 119.890 120.200 0.072 0.000 2.398 83 E HA 0.265 4.616 4.350 0.000 0.000 0.263 83 E C 1.077 177.608 176.600 -0.114 0.000 1.046 83 E CA 0.745 56.922 56.400 -0.371 0.000 0.908 83 E CB -0.197 29.104 29.700 -0.665 0.000 0.963 83 E HN 0.808 nan 8.360 nan 0.000 0.431 84 G N 2.259 110.999 108.800 -0.100 0.000 2.184 84 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 84 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 84 G C -0.093 174.801 174.900 -0.011 0.000 0.975 84 G CA 0.192 45.260 45.100 -0.054 0.000 0.642 84 G HN 0.300 nan 8.290 nan 0.000 0.536 85 K N 0.100 120.525 120.400 0.041 0.000 2.471 85 K HA 0.415 4.735 4.320 0.000 0.000 0.252 85 K C -0.766 175.894 176.600 0.100 0.000 0.938 85 K CA -0.983 55.336 56.287 0.053 0.000 0.796 85 K CB 1.629 34.167 32.500 0.064 0.000 1.161 85 K HN 0.201 nan 8.250 nan 0.000 0.425 86 N N 1.203 119.931 118.700 0.047 0.000 2.479 86 N HA 0.357 5.097 4.740 0.000 0.000 0.285 86 N C -1.125 174.426 175.510 0.069 0.000 1.075 86 N CA -0.331 52.760 53.050 0.069 0.000 0.967 86 N CB 0.940 39.397 38.487 -0.052 0.000 1.137 86 N HN 0.179 nan 8.380 nan 0.000 0.472 87 V N 1.377 121.374 119.914 0.139 0.000 2.680 87 V HA 0.835 4.955 4.120 0.000 0.000 0.309 87 V C -0.331 175.806 176.094 0.073 0.000 1.052 87 V CA -1.053 61.267 62.300 0.033 0.000 0.908 87 V CB 1.374 33.196 31.823 -0.002 0.000 1.001 87 V HN 0.849 nan 8.190 nan 0.000 0.431 88 A N 3.810 126.576 122.820 -0.090 0.000 2.331 88 A HA 0.961 5.281 4.320 0.000 0.000 0.320 88 A C -1.263 176.127 177.584 -0.323 0.000 1.138 88 A CA -0.310 51.771 52.037 0.073 0.000 0.790 88 A CB 0.797 20.007 19.000 0.350 0.000 1.206 88 A HN 0.590 nan 8.150 nan 0.000 0.470 89 F N 0.471 120.473 119.950 0.088 0.000 2.579 89 F HA 0.535 5.062 4.527 0.000 0.000 0.324 89 F C 0.477 176.305 175.800 0.047 0.000 1.058 89 F CA -0.852 57.179 58.000 0.053 0.000 0.944 89 F CB 2.031 41.048 39.000 0.029 0.000 1.245 89 F HN 0.524 nan 8.300 nan 0.000 0.477 90 K N 1.683 122.231 120.400 0.247 0.000 2.284 90 K HA 0.205 4.525 4.320 0.000 0.000 0.287 90 K C -1.808 174.929 176.600 0.229 0.000 1.081 90 K CA -0.232 56.153 56.287 0.163 0.000 0.910 90 K CB 0.457 33.014 32.500 0.096 0.000 1.088 90 K HN 0.705 nan 8.250 nan 0.000 0.478 91 W N 5.973 127.261 121.300 -0.019 0.000 2.647 91 W HA 0.307 4.967 4.660 0.000 0.000 0.328 91 W C -0.638 175.843 176.519 -0.062 0.000 1.018 91 W CA -0.654 56.664 57.345 -0.044 0.000 1.245 91 W CB 0.766 30.189 29.460 -0.063 0.000 1.356 91 W HN 0.760 nan 8.180 nan 0.000 0.443 92 R N 4.671 124.874 120.500 -0.494 0.000 3.336 92 R HA -0.189 4.151 4.340 0.000 0.000 0.260 92 R C 1.154 177.268 176.300 -0.310 0.000 1.032 92 R CA 1.189 56.952 56.100 -0.561 0.000 0.693 92 R CB -1.678 28.011 30.300 -1.019 0.000 1.134 92 R HN 1.435 nan 8.270 nan 0.000 0.433 93 G N -0.484 108.211 108.800 -0.174 0.000 2.196 93 G HA2 -0.393 3.567 3.960 0.000 0.000 0.268 93 G HA3 -0.393 3.567 3.960 0.000 0.000 0.268 93 G C 0.064 174.905 174.900 -0.098 0.000 0.975 93 G CA 1.317 46.347 45.100 -0.116 0.000 0.648 93 G HN 0.440 nan 8.290 nan 0.000 0.538 94 K N 0.292 120.630 120.400 -0.103 0.000 2.375 94 K HA 0.509 4.829 4.320 0.000 0.000 0.249 94 K C -2.920 173.647 176.600 -0.055 0.000 0.942 94 K CA -2.367 53.867 56.287 -0.089 0.000 0.806 94 K CB 2.424 34.857 32.500 -0.113 0.000 1.227 94 K HN -0.119 nan 8.250 nan 0.000 0.430 95 P HA -0.055 nan 4.420 nan 0.000 0.264 95 P C -1.207 175.926 177.300 -0.278 0.000 1.183 95 P CA -0.177 62.800 63.100 -0.206 0.000 0.763 95 P CB 0.364 31.855 31.700 -0.349 0.000 0.807 96 L N 5.593 126.742 121.223 -0.124 0.000 2.316 96 L HA 0.493 4.833 4.340 0.000 0.000 0.280 96 L C -1.352 175.570 176.870 0.086 0.000 1.006 96 L CA -0.491 54.316 54.840 -0.054 0.000 0.836 96 L CB 0.043 42.145 42.059 0.072 0.000 1.221 96 L HN 0.092 nan 8.230 nan 0.000 0.418 97 F N 5.166 125.155 119.950 0.065 0.000 2.424 97 F HA 0.486 5.013 4.527 0.000 0.000 0.356 97 F C 0.217 176.104 175.800 0.145 0.000 1.110 97 F CA -0.783 57.283 58.000 0.110 0.000 1.161 97 F CB 1.383 40.406 39.000 0.038 0.000 1.115 97 F HN 0.089 nan 8.300 nan 0.000 0.507 98 V N 5.245 125.431 119.914 0.454 0.000 2.357 98 V HA 0.421 4.541 4.120 0.000 0.000 0.281 98 V C -0.086 176.263 176.094 0.425 0.000 1.015 98 V CA -0.863 61.651 62.300 0.356 0.000 0.827 98 V CB 1.339 33.318 31.823 0.260 0.000 1.018 98 V HN 0.669 nan 8.190 nan 0.000 0.432 99 R N 2.097 122.869 120.500 0.453 0.000 2.532 99 R HA 0.473 4.813 4.340 0.000 0.000 0.295 99 R C -0.576 176.064 176.300 0.567 0.000 0.968 99 R CA -0.703 55.655 56.100 0.430 0.000 0.916 99 R CB 1.238 31.720 30.300 0.303 0.000 1.124 99 R HN 0.847 nan 8.270 nan 0.000 0.463 100 H N 4.470 123.713 119.070 0.290 0.000 2.787 100 H HA 0.228 4.784 4.556 0.000 0.000 0.275 100 H C -0.428 174.822 175.328 -0.129 0.000 1.183 100 H CA -0.595 55.385 56.048 -0.115 0.000 1.290 100 H CB 0.400 30.057 29.762 -0.176 0.000 1.438 100 H HN 0.302 nan 8.280 nan 0.000 0.487 101 R N 2.533 123.023 120.500 -0.017 0.000 2.390 101 R HA 0.092 4.432 4.340 0.000 0.000 0.291 101 R C 0.377 176.548 176.300 -0.215 0.000 1.070 101 R CA -0.308 55.748 56.100 -0.072 0.000 1.014 101 R CB 1.069 31.376 30.300 0.011 0.000 1.007 101 R HN 0.607 nan 8.270 nan 0.000 0.466 102 T N -0.439 114.001 114.554 -0.191 0.000 2.849 102 T HA 0.035 4.385 4.350 0.000 0.000 0.284 102 T C 1.160 175.781 174.700 -0.133 0.000 1.004 102 T CA -0.923 61.052 62.100 -0.208 0.000 1.021 102 T CB 1.087 69.858 68.868 -0.162 0.000 1.013 102 T HN 0.402 nan 8.240 nan 0.000 0.527 103 Q N 0.294 120.020 119.800 -0.123 0.000 2.443 103 Q HA -0.041 4.299 4.340 0.000 0.000 0.213 103 Q C 2.256 178.223 176.000 -0.055 0.000 0.982 103 Q CA 1.333 57.088 55.803 -0.081 0.000 0.894 103 Q CB -1.000 27.694 28.738 -0.073 0.000 0.947 103 Q HN 0.887 nan 8.270 nan 0.000 0.480 104 A N 1.181 123.966 122.820 -0.059 0.000 1.874 104 A HA -0.119 4.201 4.320 0.000 0.000 0.214 104 A C 1.904 179.474 177.584 -0.022 0.000 1.189 104 A CA 0.881 52.895 52.037 -0.040 0.000 0.615 104 A CB -0.162 18.810 19.000 -0.046 0.000 0.830 104 A HN 0.333 nan 8.150 nan 0.000 0.443 105 E N -0.150 120.036 120.200 -0.024 0.000 2.285 105 E HA -0.006 4.344 4.350 0.000 0.000 0.194 105 E C 1.562 178.176 176.600 0.022 0.000 0.997 105 E CA 0.627 57.028 56.400 0.002 0.000 0.845 105 E CB -0.189 29.511 29.700 -0.001 0.000 0.782 105 E HN 0.691 nan 8.360 nan 0.000 0.491 106 I N 1.638 122.212 120.570 0.006 0.000 2.676 106 I HA -0.173 3.997 4.170 0.000 0.000 0.259 106 I C 1.583 177.717 176.117 0.029 0.000 1.194 106 I CA 0.463 61.772 61.300 0.016 0.000 1.473 106 I CB -0.206 37.788 38.000 -0.010 0.000 1.096 106 I HN 0.074 nan 8.210 nan 0.000 0.443 107 N N 0.620 119.333 118.700 0.022 0.000 2.305 107 N HA -0.145 4.595 4.740 0.000 0.000 0.179 107 N C 1.873 177.411 175.510 0.047 0.000 1.019 107 N CA 0.700 53.768 53.050 0.030 0.000 0.869 107 N CB -0.339 38.155 38.487 0.011 0.000 1.000 107 N HN 0.239 nan 8.380 nan 0.000 0.431 108 Q N 1.472 121.297 119.800 0.042 0.000 2.291 108 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 108 Q C 1.600 177.652 176.000 0.087 0.000 0.976 108 Q CA 1.268 57.102 55.803 0.052 0.000 0.875 108 Q CB -0.065 28.699 28.738 0.044 0.000 0.927 108 Q HN 0.272 nan 8.270 nan 0.000 0.450 109 E N -0.836 119.424 120.200 0.100 0.000 2.152 109 E HA -0.001 4.349 4.350 0.000 0.000 0.192 109 E C 1.505 178.240 176.600 0.226 0.000 0.983 109 E CA 1.168 57.657 56.400 0.148 0.000 0.818 109 E CB -0.330 29.442 29.700 0.121 0.000 0.758 109 E HN 0.401 nan 8.360 nan 0.000 0.467 110 A N 0.165 123.099 122.820 0.190 0.000 2.067 110 A HA 0.060 4.380 4.320 0.000 0.000 0.217 110 A C 2.004 179.654 177.584 0.111 0.000 1.156 110 A CA 1.378 53.558 52.037 0.238 0.000 0.683 110 A CB -0.694 18.396 19.000 0.150 0.000 0.808 110 A HN 0.346 nan 8.150 nan 0.000 0.455 111 E N -0.267 119.979 120.200 0.076 0.000 2.416 111 E HA 0.419 4.769 4.350 0.000 0.000 0.189 111 E C 0.107 176.724 176.600 0.028 0.000 1.091 111 E CA 0.310 56.732 56.400 0.037 0.000 0.889 111 E CB -0.739 28.982 29.700 0.034 0.000 1.015 111 E HN 0.299 nan 8.360 nan 0.000 0.479 112 V N 2.846 122.774 119.914 0.023 0.000 2.408 112 V HA 0.116 4.236 4.120 0.000 0.000 0.267 112 V C -0.198 175.850 176.094 -0.076 0.000 1.047 112 V CA -0.909 61.397 62.300 0.010 0.000 0.937 112 V CB 1.338 33.199 31.823 0.063 0.000 0.999 112 V HN 0.431 nan 8.190 nan 0.000 0.472 113 D N 5.150 125.528 120.400 -0.036 0.000 2.441 113 D HA 0.048 4.688 4.640 0.000 0.000 0.243 113 D C 1.356 177.619 176.300 -0.061 0.000 1.257 113 D CA -0.045 53.924 54.000 -0.052 0.000 1.027 113 D CB 1.555 42.345 40.800 -0.018 0.000 1.084 113 D HN 0.330 nan 8.370 nan 0.000 0.514 114 V N 2.309 122.158 119.914 -0.109 0.000 2.511 114 V HA -0.305 3.815 4.120 0.000 0.000 0.257 114 V C 2.329 178.397 176.094 -0.043 0.000 1.088 114 V CA 2.288 64.539 62.300 -0.081 0.000 1.098 114 V CB -0.643 31.117 31.823 -0.104 0.000 0.674 114 V HN 0.537 nan 8.190 nan 0.000 0.470 115 S N -1.639 114.037 115.700 -0.039 0.000 2.575 115 S HA 0.131 4.601 4.470 0.000 0.000 0.215 115 S C 1.120 175.706 174.600 -0.024 0.000 0.966 115 S CA -0.161 58.022 58.200 -0.028 0.000 0.911 115 S CB 0.031 63.217 63.200 -0.023 0.000 0.780 115 S HN 0.448 nan 8.310 nan 0.000 0.514 116 K N 1.442 121.829 120.400 -0.022 0.000 2.681 116 K HA 0.521 4.841 4.320 0.000 0.000 0.211 116 K C -0.651 175.936 176.600 -0.021 0.000 1.075 116 K CA 0.010 56.288 56.287 -0.014 0.000 1.141 116 K CB 0.130 32.629 32.500 -0.001 0.000 0.896 116 K HN 0.416 nan 8.250 nan 0.000 0.470 117 L N -0.962 120.241 121.223 -0.033 0.000 2.333 117 L HA 0.487 4.827 4.340 0.000 0.000 0.263 117 L C 1.329 178.164 176.870 -0.059 0.000 1.014 117 L CA -0.983 53.827 54.840 -0.049 0.000 0.820 117 L CB 1.979 44.012 42.059 -0.044 0.000 1.352 117 L HN -0.036 nan 8.230 nan 0.000 0.421 118 R N 0.111 120.566 120.500 -0.074 0.000 2.090 118 R HA -0.075 4.265 4.340 0.000 0.000 0.228 118 R C -0.171 176.058 176.300 -0.119 0.000 1.110 118 R CA 1.196 57.246 56.100 -0.084 0.000 0.973 118 R CB 0.260 30.511 30.300 -0.081 0.000 0.869 118 R HN 0.620 nan 8.270 nan 0.000 0.440 119 D N 0.933 121.262 120.400 -0.118 0.000 2.462 119 D HA 0.170 4.810 4.640 0.000 0.000 0.249 119 D C -2.476 173.778 176.300 -0.077 0.000 1.117 119 D CA -2.502 51.405 54.000 -0.156 0.000 0.900 119 D CB 1.262 41.957 40.800 -0.175 0.000 1.039 119 D HN 0.027 nan 8.370 nan 0.000 0.516 120 P HA 0.008 nan 4.420 nan 0.000 0.258 120 P C -0.927 176.375 177.300 0.004 0.000 1.214 120 P CA 0.221 63.305 63.100 -0.028 0.000 0.872 120 P CB 0.268 31.948 31.700 -0.032 0.000 0.890 121 Q N 1.594 121.416 119.800 0.036 0.000 2.364 121 Q HA 0.223 4.563 4.340 0.000 0.000 0.257 121 Q C -0.882 175.207 176.000 0.148 0.000 0.956 121 Q CA -0.513 55.339 55.803 0.081 0.000 0.924 121 Q CB 2.205 30.988 28.738 0.074 0.000 1.413 121 Q HN 0.601 nan 8.270 nan 0.000 0.418 122 H N 0.838 119.933 119.070 0.041 0.000 2.495 122 H HA 0.079 4.635 4.556 0.000 0.000 0.350 122 H C 0.362 175.728 175.328 0.064 0.000 1.202 122 H CA -0.363 55.715 56.048 0.049 0.000 1.322 122 H CB 1.546 31.333 29.762 0.041 0.000 1.544 122 H HN 0.807 nan 8.280 nan 0.000 0.565 123 D N 1.582 121.970 120.400 -0.021 0.000 2.271 123 D HA -0.174 4.466 4.640 0.000 0.000 0.207 123 D C 2.009 178.240 176.300 -0.116 0.000 0.983 123 D CA 1.175 55.124 54.000 -0.086 0.000 0.878 123 D CB 0.091 40.800 40.800 -0.152 0.000 0.920 123 D HN 0.483 nan 8.370 nan 0.000 0.479 124 L N 0.210 121.297 121.223 -0.227 0.000 1.989 124 L HA -0.155 4.185 4.340 0.000 0.000 0.211 124 L C 1.580 178.458 176.870 0.013 0.000 1.071 124 L CA 1.290 56.074 54.840 -0.093 0.000 0.749 124 L CB -0.437 41.592 42.059 -0.051 0.000 0.890 124 L HN 0.082 nan 8.230 nan 0.000 0.431 125 D N -0.432 119.999 120.400 0.052 0.000 2.371 125 D HA -0.030 4.610 4.640 0.000 0.000 0.234 125 D C 1.522 177.875 176.300 0.088 0.000 1.049 125 D CA 0.519 54.564 54.000 0.074 0.000 0.907 125 D CB 0.330 41.180 40.800 0.082 0.000 0.891 125 D HN 0.450 nan 8.370 nan 0.000 0.531 126 R N -0.213 120.343 120.500 0.093 0.000 2.076 126 R HA 0.171 4.511 4.340 0.000 0.000 0.125 126 R C 0.699 177.103 176.300 0.173 0.000 1.907 126 R CA -0.343 55.833 56.100 0.126 0.000 1.623 126 R CB -0.377 29.998 30.300 0.125 0.000 1.357 126 R HN -0.011 nan 8.270 nan 0.000 0.476 127 V N 1.358 121.380 119.914 0.180 0.000 3.367 127 V HA -0.026 4.094 4.120 0.000 0.000 0.304 127 V C 0.501 176.703 176.094 0.180 0.000 1.131 127 V CA 0.331 62.772 62.300 0.234 0.000 1.233 127 V CB 0.545 32.498 31.823 0.216 0.000 1.021 127 V HN 0.467 nan 8.190 nan 0.000 0.497 128 K N 0.603 121.120 120.400 0.196 0.000 2.365 128 K HA 0.299 4.619 4.320 0.000 0.000 0.195 128 K C 0.250 176.896 176.600 0.078 0.000 1.079 128 K CA 0.254 56.610 56.287 0.116 0.000 0.979 128 K CB 0.405 32.958 32.500 0.089 0.000 0.929 128 K HN 0.644 nan 8.250 nan 0.000 0.523 129 K N 0.946 121.428 120.400 0.138 0.000 2.545 129 K HA 0.202 4.522 4.320 0.000 0.000 0.252 129 K C -2.450 174.210 176.600 0.099 0.000 0.948 129 K CA -1.965 54.357 56.287 0.058 0.000 0.827 129 K CB 2.184 34.676 32.500 -0.012 0.000 1.128 129 K HN -0.293 nan 8.250 nan 0.000 0.429 130 P HA -0.313 nan 4.420 nan 0.000 0.220 130 P C 0.942 178.236 177.300 -0.009 0.000 1.155 130 P CA 1.488 64.594 63.100 0.010 0.000 0.880 130 P CB 0.286 31.971 31.700 -0.027 0.000 0.790 131 E N -1.612 118.531 120.200 -0.095 0.000 2.482 131 E HA -0.131 4.219 4.350 0.000 0.000 0.196 131 E C -0.076 176.346 176.600 -0.298 0.000 1.047 131 E CA 0.511 56.764 56.400 -0.246 0.000 0.869 131 E CB -0.497 28.972 29.700 -0.386 0.000 0.836 131 E HN 0.402 nan 8.360 nan 0.000 0.520 132 W N 0.553 121.974 121.300 0.202 0.000 2.538 132 W HA 0.482 5.142 4.660 0.000 0.000 0.322 132 W C -1.049 175.617 176.519 0.246 0.000 1.028 132 W CA -1.122 56.370 57.345 0.245 0.000 1.228 132 W CB 2.019 31.676 29.460 0.328 0.000 1.356 132 W HN -0.254 nan 8.180 nan 0.000 0.452 133 V N 6.628 126.877 119.914 0.557 0.000 2.483 133 V HA 0.590 4.710 4.120 0.000 0.000 0.297 133 V C -0.823 175.486 176.094 0.359 0.000 1.027 133 V CA -0.789 61.749 62.300 0.398 0.000 0.855 133 V CB 1.103 33.118 31.823 0.320 0.000 0.995 133 V HN 0.474 nan 8.190 nan 0.000 0.424 134 I N 7.905 128.637 120.570 0.269 0.000 2.410 134 I HA 0.507 4.677 4.170 0.000 0.000 0.286 134 I C -0.680 175.412 176.117 -0.042 0.000 1.009 134 I CA -0.363 60.998 61.300 0.102 0.000 1.111 134 I CB 1.634 39.640 38.000 0.009 0.000 1.262 134 I HN 0.406 nan 8.210 nan 0.000 0.443 135 L N 5.855 127.088 121.223 0.016 0.000 2.327 135 L HA 0.589 4.929 4.340 0.000 0.000 0.258 135 L C -0.589 176.221 176.870 -0.100 0.000 1.024 135 L CA -1.211 53.602 54.840 -0.044 0.000 0.825 135 L CB 2.581 44.638 42.059 -0.004 0.000 1.386 135 L HN 0.144 nan 8.230 nan 0.000 0.417 136 V N 1.071 120.906 119.914 -0.132 0.000 2.353 136 V HA 0.151 4.271 4.120 0.000 0.000 0.264 136 V C 1.133 177.052 176.094 -0.292 0.000 1.049 136 V CA -0.286 61.925 62.300 -0.148 0.000 0.896 136 V CB 0.828 32.624 31.823 -0.046 0.000 1.025 136 V HN 0.954 nan 8.190 nan 0.000 0.475 137 G N 4.757 113.195 108.800 -0.602 0.000 3.250 137 G HA2 0.138 4.098 3.960 0.000 0.000 0.216 137 G HA3 0.138 4.098 3.960 0.000 0.000 0.216 137 G C 0.145 174.800 174.900 -0.408 0.000 1.091 137 G CA 0.216 44.769 45.100 -0.912 0.000 1.654 137 G HN 0.524 nan 8.290 nan 0.000 0.551 138 V N -0.107 119.652 119.914 -0.259 0.000 2.487 138 V HA 0.247 4.367 4.120 0.000 0.000 0.298 138 V C 0.513 176.528 176.094 -0.132 0.000 1.028 138 V CA -1.568 60.637 62.300 -0.159 0.000 0.860 138 V CB 1.289 33.039 31.823 -0.121 0.000 0.991 138 V HN 0.287 nan 8.190 nan 0.000 0.427 139 C N 4.372 123.629 119.300 -0.072 0.000 2.657 139 C HA 0.195 4.655 4.460 0.000 0.000 0.420 139 C C 2.263 177.308 174.990 0.092 0.000 1.323 139 C CA 0.788 59.821 59.018 0.026 0.000 1.894 139 C CB 0.615 28.435 27.740 0.133 0.000 2.681 139 C HN 1.127 nan 8.230 nan 0.000 0.613 140 T N 1.152 115.830 114.554 0.205 0.000 3.085 140 T HA -0.094 4.256 4.350 0.000 0.000 0.263 140 T C 1.517 176.314 174.700 0.162 0.000 1.127 140 T CA 1.636 63.829 62.100 0.155 0.000 1.103 140 T CB -0.522 68.488 68.868 0.236 0.000 0.921 140 T HN 0.930 nan 8.240 nan 0.000 0.510 141 H N 1.221 120.343 119.070 0.086 0.000 2.290 141 H HA 0.275 4.831 4.556 0.000 0.000 0.306 141 H C 0.195 175.522 175.328 -0.002 0.000 1.049 141 H CA 0.772 56.841 56.048 0.035 0.000 1.288 141 H CB 0.051 29.844 29.762 0.051 0.000 1.406 141 H HN 0.269 nan 8.280 nan 0.000 0.515 142 L N 0.841 121.990 121.223 -0.123 0.000 2.475 142 L HA 0.219 4.559 4.340 0.000 0.000 0.253 142 L C 0.555 177.391 176.870 -0.056 0.000 1.483 142 L CA 0.058 54.784 54.840 -0.190 0.000 0.869 142 L CB 1.702 43.536 42.059 -0.376 0.000 1.086 142 L HN 0.706 nan 8.230 nan 0.000 0.514 143 G N 0.308 109.083 108.800 -0.041 0.000 2.352 143 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 143 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 143 G C 0.399 175.282 174.900 -0.028 0.000 0.991 143 G CA 0.526 45.602 45.100 -0.039 0.000 0.796 143 G HN 0.537 nan 8.290 nan 0.000 0.511 144 c N -0.904 117.695 118.600 -0.002 0.000 2.382 144 c HA 0.617 5.187 4.570 0.000 0.000 0.363 144 c C 0.954 175.032 174.090 -0.019 0.000 1.213 144 c CA -0.724 55.600 56.329 -0.008 0.000 2.363 144 c CB 1.503 44.015 42.510 0.004 0.000 2.397 144 c HN 0.429 nan 8.230 nan 0.000 0.573 145 V N 3.895 123.800 119.914 -0.014 0.000 2.364 145 V HA 0.265 4.385 4.120 0.000 0.000 0.272 145 V C -1.942 174.199 176.094 0.079 0.000 1.036 145 V CA -1.123 61.179 62.300 0.003 0.000 0.880 145 V CB 0.528 32.352 31.823 0.001 0.000 0.991 145 V HN 0.791 nan 8.190 nan 0.000 0.460 146 P HA 0.264 nan 4.420 nan 0.000 0.272 146 P C -0.558 176.898 177.300 0.261 0.000 1.248 146 P CA -0.075 63.134 63.100 0.182 0.000 0.799 146 P CB 0.546 32.338 31.700 0.154 0.000 0.997 147 I N -0.081 120.640 120.570 0.252 0.000 2.439 147 I HA 0.430 4.600 4.170 0.000 0.000 0.285 147 I C 0.154 176.383 176.117 0.187 0.000 1.021 147 I CA -0.895 60.531 61.300 0.210 0.000 1.091 147 I CB 1.577 39.705 38.000 0.213 0.000 1.242 147 I HN 0.295 nan 8.210 nan 0.000 0.439 148 A N 4.909 127.753 122.820 0.039 0.000 2.313 148 A HA 0.440 4.760 4.320 0.000 0.000 0.261 148 A C 0.793 178.276 177.584 -0.169 0.000 1.090 148 A CA -0.183 51.715 52.037 -0.232 0.000 0.807 148 A CB 0.153 18.910 19.000 -0.404 0.000 1.055 148 A HN 0.903 nan 8.150 nan 0.000 0.492 149 N N -1.121 117.426 118.700 -0.255 0.000 2.776 149 N HA -0.168 4.572 4.740 0.000 0.000 0.250 149 N C -0.044 175.433 175.510 -0.055 0.000 1.112 149 N CA 1.377 54.345 53.050 -0.136 0.000 0.733 149 N CB -1.930 36.501 38.487 -0.094 0.000 1.097 149 N HN 1.342 nan 8.380 nan 0.000 0.558 150 S N -2.805 112.888 115.700 -0.010 0.000 2.752 150 S HA 0.881 5.351 4.470 0.000 0.000 0.284 150 S C 0.327 174.996 174.600 0.115 0.000 1.189 150 S CA 0.374 58.600 58.200 0.042 0.000 0.835 150 S CB 2.357 65.600 63.200 0.071 0.000 1.192 150 S HN 1.391 nan 8.310 nan 0.000 0.506 151 G N 0.683 109.518 108.800 0.058 0.000 2.685 151 G HA2 -0.030 3.930 3.960 0.000 0.000 0.387 151 G HA3 -0.030 3.930 3.960 0.000 0.000 0.387 151 G C -0.659 174.221 174.900 -0.033 0.000 1.324 151 G CA 0.188 45.359 45.100 0.118 0.000 0.878 151 G HN 0.782 nan 8.290 nan 0.000 0.527 152 D N -0.306 119.979 120.400 -0.191 0.000 2.349 152 D HA 0.292 4.932 4.640 0.000 0.000 0.224 152 D C 1.011 177.096 176.300 -0.359 0.000 1.029 152 D CA 0.918 54.735 54.000 -0.305 0.000 0.879 152 D CB -0.031 40.490 40.800 -0.465 0.000 0.906 152 D HN 0.260 nan 8.370 nan 0.000 0.528 153 F N -0.995 118.918 119.950 -0.061 0.000 2.810 153 F HA 0.323 4.850 4.527 0.000 0.000 0.353 153 F C 1.691 177.501 175.800 0.018 0.000 1.227 153 F CA -0.596 57.403 58.000 -0.001 0.000 1.210 153 F CB 0.643 39.673 39.000 0.049 0.000 1.039 153 F HN -0.056 nan 8.300 nan 0.000 0.509 154 G N 0.468 109.325 108.800 0.095 0.000 2.230 154 G HA2 -0.370 3.590 3.960 0.000 0.000 0.270 154 G HA3 -0.370 3.590 3.960 0.000 0.000 0.270 154 G C 1.268 176.171 174.900 0.006 0.000 0.987 154 G CA 0.727 45.846 45.100 0.031 0.000 0.664 154 G HN 0.703 nan 8.290 nan 0.000 0.539 155 G N -0.730 108.129 108.800 0.097 0.000 2.908 155 G HA2 0.483 4.443 3.960 0.000 0.000 0.188 155 G HA3 0.483 4.443 3.960 0.000 0.000 0.188 155 G C 0.078 174.855 174.900 -0.206 0.000 1.903 155 G CA 0.312 45.400 45.100 -0.021 0.000 0.883 155 G HN 0.435 nan 8.290 nan 0.000 0.515 156 Y N -2.134 118.321 120.300 0.258 0.000 2.570 156 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 156 Y C -1.298 174.861 175.900 0.432 0.000 1.014 156 Y CA -1.162 57.083 58.100 0.242 0.000 1.063 156 Y CB 2.073 40.598 38.460 0.109 0.000 1.272 156 Y HN 0.396 nan 8.280 nan 0.000 0.477 157 Y N 1.435 121.953 120.300 0.364 0.000 2.346 157 Y HA 0.487 5.037 4.550 0.000 0.000 0.332 157 Y C -1.151 174.871 175.900 0.203 0.000 0.985 157 Y CA -1.789 56.475 58.100 0.274 0.000 1.112 157 Y CB 1.210 39.805 38.460 0.225 0.000 1.170 157 Y HN 0.861 nan 8.280 nan 0.000 0.447 158 C N 10.404 129.503 119.300 -0.335 0.000 2.256 158 C HA 0.390 4.850 4.460 0.000 0.000 0.333 158 C C -1.150 173.414 174.990 -0.711 0.000 1.183 158 C CA -1.954 56.876 59.018 -0.313 0.000 1.692 158 C CB -0.200 27.528 27.740 -0.021 0.000 2.274 158 C HN 0.787 nan 8.230 nan 0.000 0.509 159 P HA 0.000 nan 4.420 nan 0.000 0.239 159 P C 1.158 178.303 177.300 -0.259 0.000 1.184 159 P CA 0.853 63.723 63.100 -0.384 0.000 0.760 159 P CB -0.175 31.463 31.700 -0.103 0.000 0.884 160 c N -1.382 117.044 118.600 -0.291 0.000 2.505 160 c HA 0.052 4.622 4.570 0.000 0.000 0.279 160 c C 1.792 175.415 174.090 -0.779 0.000 1.316 160 c CA 0.926 56.986 56.329 -0.448 0.000 1.720 160 c CB -1.604 40.708 42.510 -0.331 0.000 2.050 160 c HN 0.400 nan 8.230 nan 0.000 0.493 161 H N -1.897 117.166 119.070 -0.011 0.000 3.480 161 H HA 0.373 4.929 4.556 0.000 0.000 0.257 161 H C 1.256 176.560 175.328 -0.041 0.000 1.196 161 H CA 0.729 56.790 56.048 0.021 0.000 1.100 161 H CB 0.365 30.198 29.762 0.120 0.000 1.683 161 H HN 0.418 nan 8.280 nan 0.000 0.702 162 G N 0.320 109.073 108.800 -0.078 0.000 2.953 162 G HA2 -0.306 3.655 3.960 0.000 0.000 0.201 162 G HA3 -0.306 3.655 3.960 0.000 0.000 0.201 162 G C 0.191 174.909 174.900 -0.303 0.000 1.501 162 G CA -0.339 44.710 45.100 -0.085 0.000 1.094 162 G HN 0.254 nan 8.290 nan 0.000 0.555 163 S N 2.885 118.473 115.700 -0.187 0.000 4.667 163 S HA -0.061 4.409 4.470 0.000 0.000 0.551 163 S C 0.031 174.513 174.600 -0.198 0.000 0.855 163 S CA 0.972 59.052 58.200 -0.201 0.000 1.181 163 S CB -0.558 62.640 63.200 -0.003 0.000 1.890 163 S HN 0.630 nan 8.310 nan 0.000 0.374 164 H N 2.405 121.441 119.070 -0.057 0.000 2.467 164 H HA 0.403 4.959 4.556 0.000 0.000 0.326 164 H C -0.526 174.683 175.328 -0.199 0.000 1.094 164 H CA -0.122 55.987 56.048 0.101 0.000 1.253 164 H CB 0.755 30.626 29.762 0.181 0.000 1.439 164 H HN 0.514 nan 8.280 nan 0.000 0.479 165 Y N 1.277 121.738 120.300 0.268 0.000 2.446 165 Y HA 0.099 4.649 4.550 0.000 0.000 0.345 165 Y C 0.651 176.700 175.900 0.249 0.000 0.984 165 Y CA -1.086 57.132 58.100 0.197 0.000 1.058 165 Y CB 1.122 39.735 38.460 0.255 0.000 1.220 165 Y HN 0.635 nan 8.280 nan 0.000 0.455 166 D N 0.713 121.284 120.400 0.286 0.000 2.356 166 D HA 0.260 4.900 4.640 0.000 0.000 0.258 166 D C 1.181 177.669 176.300 0.315 0.000 1.279 166 D CA 0.025 54.195 54.000 0.284 0.000 1.016 166 D CB 0.368 41.290 40.800 0.203 0.000 1.107 166 D HN 0.528 nan 8.370 nan 0.000 0.544 167 A N -0.897 122.059 122.820 0.226 0.000 2.015 167 A HA -0.082 4.238 4.320 0.000 0.000 0.219 167 A C 2.069 179.802 177.584 0.248 0.000 1.163 167 A CA 1.612 53.755 52.037 0.175 0.000 0.646 167 A CB -0.828 18.239 19.000 0.112 0.000 0.806 167 A HN 0.420 nan 8.150 nan 0.000 0.448 168 S N -1.321 114.526 115.700 0.245 0.000 2.575 168 S HA 0.366 4.836 4.470 0.000 0.000 0.215 168 S C 1.017 175.770 174.600 0.255 0.000 0.966 168 S CA 1.015 59.354 58.200 0.232 0.000 0.911 168 S CB -0.499 62.812 63.200 0.186 0.000 0.780 168 S HN 1.816 nan 8.310 nan 0.000 0.514 169 G N 1.978 110.978 108.800 0.333 0.000 2.341 169 G HA2 -0.192 3.768 3.960 0.000 0.000 0.278 169 G HA3 -0.192 3.768 3.960 0.000 0.000 0.278 169 G C -0.363 174.724 174.900 0.312 0.000 1.111 169 G CA -0.306 44.970 45.100 0.293 0.000 0.982 169 G HN 0.530 nan 8.290 nan 0.000 0.502 170 R N -0.727 119.967 120.500 0.324 0.000 2.621 170 R HA 0.575 4.915 4.340 0.000 0.000 0.292 170 R C 0.087 176.428 176.300 0.067 0.000 0.969 170 R CA -1.225 55.004 56.100 0.214 0.000 0.887 170 R CB 1.784 32.149 30.300 0.109 0.000 1.180 170 R HN 0.287 nan 8.270 nan 0.000 0.450 171 I N 3.020 123.543 120.570 -0.079 0.000 2.668 171 I HA -0.040 4.130 4.170 0.000 0.000 0.285 171 I C 0.574 176.478 176.117 -0.354 0.000 1.168 171 I CA 0.649 61.673 61.300 -0.460 0.000 1.424 171 I CB 0.283 38.076 38.000 -0.345 0.000 1.377 171 I HN 0.612 nan 8.210 nan 0.000 0.560 172 R N 5.558 125.773 120.500 -0.475 0.000 2.081 172 R HA 0.270 4.610 4.340 0.000 0.000 0.158 172 R C -0.001 176.115 176.300 -0.306 0.000 1.886 172 R CA -0.065 55.696 56.100 -0.565 0.000 1.479 172 R CB -0.599 28.812 30.300 -1.481 0.000 1.254 172 R HN 0.528 nan 8.270 nan 0.000 0.475 173 K N 0.744 121.042 120.400 -0.170 0.000 2.240 173 K HA 0.456 4.776 4.320 0.000 0.000 0.271 173 K C -0.630 176.023 176.600 0.088 0.000 1.018 173 K CA 0.156 56.497 56.287 0.089 0.000 0.874 173 K CB 1.191 33.886 32.500 0.325 0.000 1.098 173 K HN 0.492 nan 8.250 nan 0.000 0.458 174 G N 3.498 112.297 108.800 -0.002 0.000 2.369 174 G HA2 -0.048 3.912 3.960 0.000 0.000 0.307 174 G HA3 -0.048 3.912 3.960 0.000 0.000 0.307 174 G C -2.498 172.320 174.900 -0.138 0.000 1.327 174 G CA -0.752 44.308 45.100 -0.067 0.000 0.963 174 G HN 0.434 nan 8.290 nan 0.000 0.590 175 P HA 0.269 nan 4.420 nan 0.000 0.231 175 P C 1.052 178.163 177.300 -0.314 0.000 1.168 175 P CA 1.170 64.066 63.100 -0.340 0.000 0.779 175 P CB 0.082 31.411 31.700 -0.619 0.000 0.844 176 A N 3.082 125.752 122.820 -0.249 0.000 2.566 176 A HA 0.106 4.426 4.320 0.000 0.000 0.245 176 A C -0.766 176.831 177.584 0.022 0.000 1.056 176 A CA -0.607 51.404 52.037 -0.042 0.000 0.757 176 A CB -0.350 18.646 19.000 -0.005 0.000 0.979 176 A HN 0.160 nan 8.150 nan 0.000 0.508 177 P HA -0.036 nan 4.420 nan 0.000 0.221 177 P C -0.090 177.403 177.300 0.321 0.000 1.155 177 P CA 1.264 64.504 63.100 0.233 0.000 0.812 177 P CB 0.175 32.075 31.700 0.333 0.000 0.801 178 Y N -0.565 119.766 120.300 0.052 0.000 2.805 178 Y HA 0.417 4.967 4.550 0.000 0.000 0.321 178 Y C 1.009 176.983 175.900 0.123 0.000 1.203 178 Y CA -1.482 56.658 58.100 0.068 0.000 1.165 178 Y CB 0.163 38.664 38.460 0.068 0.000 1.371 178 Y HN -0.249 nan 8.280 nan 0.000 0.564 179 N N 0.626 119.515 118.700 0.315 0.000 2.417 179 N HA 0.354 5.094 4.740 0.000 0.000 0.300 179 N C -1.040 174.632 175.510 0.270 0.000 1.102 179 N CA -0.643 52.597 53.050 0.317 0.000 0.886 179 N CB 1.501 40.110 38.487 0.204 0.000 1.203 179 N HN 0.480 nan 8.380 nan 0.000 0.496 180 L N 0.744 122.089 121.223 0.203 0.000 2.693 180 L HA -0.135 4.205 4.340 0.000 0.000 0.292 180 L C 1.408 178.289 176.870 0.019 0.000 1.243 180 L CA 0.775 55.595 54.840 -0.033 0.000 0.903 180 L CB -0.008 41.908 42.059 -0.238 0.000 1.160 180 L HN 0.472 nan 8.230 nan 0.000 0.496 181 E N 2.750 122.948 120.200 -0.004 0.000 2.413 181 E HA 0.139 4.489 4.350 0.000 0.000 0.263 181 E C -1.080 175.499 176.600 -0.036 0.000 1.015 181 E CA -0.501 55.901 56.400 0.004 0.000 0.916 181 E CB 1.029 30.726 29.700 -0.005 0.000 0.947 181 E HN 0.336 nan 8.360 nan 0.000 0.440 182 V N 7.629 127.521 119.914 -0.038 0.000 2.313 182 V HA 0.271 4.391 4.120 0.000 0.000 0.278 182 V C -1.750 174.231 176.094 -0.187 0.000 1.017 182 V CA -1.390 60.836 62.300 -0.124 0.000 0.823 182 V CB 0.808 32.597 31.823 -0.056 0.000 1.010 182 V HN 0.711 nan 8.190 nan 0.000 0.443 183 P HA 0.203 nan 4.420 nan 0.000 0.274 183 P C 0.032 177.096 177.300 -0.392 0.000 1.246 183 P CA -0.194 62.736 63.100 -0.284 0.000 0.795 183 P CB 0.593 32.066 31.700 -0.380 0.000 1.006 184 T N 1.740 116.203 114.554 -0.152 0.000 2.926 184 T HA 0.348 4.698 4.350 0.000 0.000 0.307 184 T C 0.158 174.865 174.700 0.011 0.000 1.059 184 T CA 0.563 62.656 62.100 -0.011 0.000 1.122 184 T CB -0.321 68.576 68.868 0.048 0.000 0.972 184 T HN 0.615 nan 8.240 nan 0.000 0.545 185 Y N -0.536 119.675 120.300 -0.149 0.000 2.949 185 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 185 Y C -1.093 174.693 175.900 -0.189 0.000 1.463 185 Y CA -1.597 56.366 58.100 -0.229 0.000 1.106 185 Y CB 0.918 39.169 38.460 -0.348 0.000 2.479 185 Y HN 0.695 nan 8.280 nan 0.000 0.389 186 Q N 0.284 119.833 119.800 -0.419 0.000 3.089 186 Q HA 0.449 4.789 4.340 0.000 0.000 0.334 186 Q C -2.460 173.166 176.000 -0.624 0.000 0.833 186 Q CA -0.976 54.555 55.803 -0.453 0.000 0.914 186 Q CB 1.202 29.845 28.738 -0.157 0.000 1.448 186 Q HN 0.603 nan 8.270 nan 0.000 0.495 187 F N -0.157 119.664 119.950 -0.215 0.000 2.579 187 F HA 0.657 5.184 4.527 0.000 0.000 0.324 187 F C 0.775 176.503 175.800 -0.120 0.000 1.058 187 F CA -0.044 57.850 58.000 -0.177 0.000 0.944 187 F CB 2.384 41.289 39.000 -0.158 0.000 1.245 187 F HN 0.531 nan 8.300 nan 0.000 0.477 188 V N -2.032 117.929 119.914 0.078 0.000 3.480 188 V HA 0.690 4.810 4.120 0.000 0.000 0.263 188 V C 0.383 176.496 176.094 0.032 0.000 1.442 188 V CA 0.446 62.762 62.300 0.026 0.000 1.053 188 V CB 0.271 32.081 31.823 -0.021 0.000 0.846 188 V HN 0.850 nan 8.190 nan 0.000 0.440 189 G N 0.878 109.708 108.800 0.050 0.000 2.788 189 G HA2 0.453 4.413 3.960 0.000 0.000 0.293 189 G HA3 0.453 4.413 3.960 0.000 0.000 0.293 189 G C -0.885 174.045 174.900 0.050 0.000 1.392 189 G CA 0.303 45.424 45.100 0.034 0.000 0.810 189 G HN 0.190 nan 8.290 nan 0.000 0.508 190 D N -0.555 119.865 120.400 0.034 0.000 2.504 190 D HA 0.067 4.707 4.640 0.000 0.000 0.243 190 D C -0.008 176.334 176.300 0.069 0.000 1.203 190 D CA 0.549 54.574 54.000 0.042 0.000 0.847 190 D CB 0.188 41.005 40.800 0.029 0.000 0.973 190 D HN 0.497 nan 8.370 nan 0.000 0.490 191 D N -0.911 119.525 120.400 0.061 0.000 2.599 191 D HA 0.007 4.647 4.640 0.000 0.000 0.472 191 D C -0.085 176.199 176.300 -0.027 0.000 1.161 191 D CA -0.244 53.779 54.000 0.038 0.000 1.048 191 D CB -0.579 40.243 40.800 0.037 0.000 1.602 191 D HN 0.170 nan 8.370 nan 0.000 0.380 192 L N 1.507 122.718 121.223 -0.020 0.000 2.381 192 L HA 0.645 4.985 4.340 0.000 0.000 0.274 192 L C -0.980 175.798 176.870 -0.153 0.000 0.988 192 L CA -1.194 53.587 54.840 -0.098 0.000 0.824 192 L CB 2.799 44.813 42.059 -0.075 0.000 1.263 192 L HN -0.080 nan 8.230 nan 0.000 0.410 193 V N 4.606 124.323 119.914 -0.329 0.000 2.604 193 V HA 0.562 4.682 4.120 0.000 0.000 0.305 193 V C -0.786 175.061 176.094 -0.412 0.000 1.043 193 V CA -0.334 61.641 62.300 -0.542 0.000 0.888 193 V CB 2.380 33.705 31.823 -0.831 0.000 0.995 193 V HN 0.420 nan 8.190 nan 0.000 0.429 194 V N 7.491 127.188 119.914 -0.362 0.000 2.289 194 V HA 0.337 4.457 4.120 0.000 0.000 0.272 194 V C -0.006 175.938 176.094 -0.249 0.000 1.026 194 V CA -0.508 61.634 62.300 -0.263 0.000 0.807 194 V CB 1.362 33.083 31.823 -0.169 0.000 1.044 194 V HN 0.700 nan 8.190 nan 0.000 0.443 195 V N 4.034 123.739 119.914 -0.349 0.000 2.715 195 V HA 0.786 4.906 4.120 0.000 0.000 0.299 195 V C 1.029 176.893 176.094 -0.384 0.000 1.054 195 V CA 1.066 63.096 62.300 -0.451 0.000 1.077 195 V CB 0.558 31.870 31.823 -0.851 0.000 0.972 195 V HN 1.176 nan 8.190 nan 0.000 0.484 196 G N 0.000 108.658 108.800 -0.236 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.151 45.100 0.086 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925