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 3cwb_1_E 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 0.000 176.128 176.094 0.057 0.000 1.182 1 V CA 0.000 62.336 62.300 0.060 0.000 1.235 1 V CB 0.000 31.841 31.823 0.030 0.000 1.184 2 H N 2.077 121.150 119.070 0.005 0.000 2.562 2 H HA 0.199 4.755 4.556 -0.000 0.000 0.274 2 H C 0.591 175.923 175.328 0.007 0.000 1.038 2 H CA 1.256 57.308 56.048 0.007 0.000 1.161 2 H CB -0.225 29.541 29.762 0.007 0.000 1.318 2 H HN 0.740 nan 8.280 nan 0.000 0.617 3 N N 0.839 119.293 118.700 -0.410 0.000 2.439 3 N HA -0.072 4.667 4.740 -0.000 0.000 0.176 3 N C 0.238 175.649 175.510 -0.165 0.000 1.029 3 N CA 0.304 53.129 53.050 -0.376 0.000 0.886 3 N CB 0.153 38.462 38.487 -0.296 0.000 1.057 3 N HN 0.272 nan 8.380 nan 0.000 0.437 4 D N 1.265 121.605 120.400 -0.100 0.000 2.370 4 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 4 D C -0.291 175.985 176.300 -0.040 0.000 1.197 4 D CA 0.328 54.294 54.000 -0.056 0.000 0.922 4 D CB 0.022 40.802 40.800 -0.034 0.000 0.911 4 D HN -0.034 nan 8.370 nan 0.000 0.517 5 V N 0.570 120.456 119.914 -0.047 0.000 2.448 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 5 V C 0.200 176.286 176.094 -0.014 0.000 1.025 5 V CA -0.621 61.669 62.300 -0.018 0.000 0.859 5 V CB 1.976 33.802 31.823 0.006 0.000 0.988 5 V HN 0.152 nan 8.190 nan 0.000 0.431 6 T N 0.948 115.498 114.554 -0.007 0.000 2.933 6 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 6 T C -0.679 174.023 174.700 0.004 0.000 1.092 6 T CA -0.761 61.338 62.100 -0.002 0.000 1.008 6 T CB 1.523 70.383 68.868 -0.013 0.000 1.102 6 T HN 0.234 nan 8.240 nan 0.000 0.469 7 V N 4.028 123.957 119.914 0.025 0.000 2.540 7 V HA 0.179 4.299 4.120 -0.000 0.000 0.297 7 V C -1.360 174.709 176.094 -0.042 0.000 1.024 7 V CA -0.666 61.660 62.300 0.043 0.000 1.105 7 V CB -0.497 31.394 31.823 0.113 0.000 0.938 7 V HN 0.819 nan 8.190 nan 0.000 0.482 8 P HA 0.104 nan 4.420 nan 0.000 0.285 8 P C -0.585 176.488 177.300 -0.377 0.000 1.282 8 P CA -0.438 62.503 63.100 -0.264 0.000 0.778 8 P CB 0.320 31.825 31.700 -0.324 0.000 1.222 9 D N -0.638 119.549 120.400 -0.355 0.000 2.339 9 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 9 D C -0.619 175.475 176.300 -0.344 0.000 1.183 9 D CA 0.028 53.869 54.000 -0.265 0.000 0.859 9 D CB -0.455 40.257 40.800 -0.147 0.000 1.067 9 D HN 0.162 nan 8.370 nan 0.000 0.484 10 F N 1.867 121.862 119.950 0.074 0.000 2.819 10 F HA 0.135 4.662 4.527 -0.000 0.000 0.294 10 F C 1.886 177.731 175.800 0.074 0.000 1.166 10 F CA -0.285 57.804 58.000 0.148 0.000 1.374 10 F CB 0.434 39.528 39.000 0.157 0.000 0.956 10 F HN 0.291 nan 8.300 nan 0.000 0.509 11 S N 0.278 116.027 115.700 0.081 0.000 2.395 11 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 11 S C 2.459 177.026 174.600 -0.055 0.000 1.027 11 S CA 0.930 59.145 58.200 0.025 0.000 0.965 11 S CB -0.150 63.039 63.200 -0.017 0.000 0.812 11 S HN 0.486 nan 8.310 nan 0.000 0.482 12 A N 0.775 123.470 122.820 -0.208 0.000 1.948 12 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 12 A C 1.595 178.951 177.584 -0.380 0.000 1.177 12 A CA 1.655 53.456 52.037 -0.393 0.000 0.636 12 A CB -0.769 17.821 19.000 -0.684 0.000 0.815 12 A HN 0.653 nan 8.150 nan 0.000 0.449 13 Y N -1.230 119.131 120.300 0.103 0.000 2.458 13 Y HA 0.317 4.867 4.550 -0.000 0.000 0.256 13 Y C 1.159 177.097 175.900 0.063 0.000 1.159 13 Y CA -0.523 57.629 58.100 0.086 0.000 1.261 13 Y CB -0.032 38.493 38.460 0.108 0.000 1.119 13 Y HN 0.093 nan 8.280 nan 0.000 0.524 14 R N 1.476 122.079 120.500 0.172 0.000 2.641 14 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 14 R C 0.139 176.480 176.300 0.068 0.000 1.074 14 R CA -0.368 55.801 56.100 0.117 0.000 1.133 14 R CB 0.520 30.880 30.300 0.101 0.000 1.029 14 R HN 0.146 nan 8.270 nan 0.000 0.488 15 R N 1.712 122.241 120.500 0.047 0.000 2.438 15 R HA -0.044 4.296 4.340 -0.000 0.000 0.287 15 R C 0.976 177.283 176.300 0.012 0.000 1.077 15 R CA -0.216 55.899 56.100 0.024 0.000 1.034 15 R CB 0.632 30.940 30.300 0.013 0.000 0.993 15 R HN 0.736 nan 8.270 nan 0.000 0.459 16 E N 1.718 121.918 120.200 -0.001 0.000 2.147 16 E HA -0.264 4.085 4.350 -0.000 0.000 0.199 16 E C 0.327 176.922 176.600 -0.008 0.000 1.005 16 E CA 1.778 58.173 56.400 -0.007 0.000 0.810 16 E CB 0.161 29.850 29.700 -0.018 0.000 0.736 16 E HN 0.523 nan 8.360 nan 0.000 0.460 17 D N -0.756 119.636 120.400 -0.013 0.000 2.350 17 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 17 D C 0.701 177.000 176.300 -0.003 0.000 0.968 17 D CA 0.801 54.794 54.000 -0.012 0.000 0.894 17 D CB 0.400 41.189 40.800 -0.019 0.000 0.909 17 D HN 0.158 nan 8.370 nan 0.000 0.520 18 V N -1.807 118.109 119.914 0.004 0.000 2.656 18 V HA 0.408 4.528 4.120 -0.000 0.000 0.312 18 V C 0.471 176.577 176.094 0.021 0.000 1.181 18 V CA -0.473 61.834 62.300 0.012 0.000 1.250 18 V CB 0.547 32.379 31.823 0.014 0.000 1.468 18 V HN -0.082 nan 8.190 nan 0.000 0.651 19 M N 0.603 120.213 119.600 0.016 0.000 2.491 19 M HA 0.505 4.985 4.480 -0.000 0.000 0.259 19 M C 0.408 176.717 176.300 0.014 0.000 1.163 19 M CA 0.768 56.079 55.300 0.019 0.000 1.109 19 M CB 0.568 33.174 32.600 0.010 0.000 1.353 19 M HN 0.538 nan 8.290 nan 0.000 0.500 20 D N 0.843 121.249 120.400 0.010 0.000 2.359 20 D HA 0.394 5.034 4.640 -0.000 0.000 0.230 20 D C 0.345 176.651 176.300 0.010 0.000 1.118 20 D CA 0.052 54.056 54.000 0.007 0.000 0.844 20 D CB 1.448 42.249 40.800 0.002 0.000 1.059 20 D HN 0.305 nan 8.370 nan 0.000 0.493 21 A N 3.290 126.117 122.820 0.011 0.000 2.142 21 A HA 0.084 4.404 4.320 -0.000 0.000 0.208 21 A C 1.229 178.819 177.584 0.010 0.000 1.344 21 A CA 0.980 53.025 52.037 0.014 0.000 1.045 21 A CB -0.759 18.249 19.000 0.014 0.000 0.784 21 A HN 0.598 nan 8.150 nan 0.000 0.509 22 T N -5.512 109.047 114.554 0.007 0.000 3.186 22 T HA 0.210 4.560 4.350 -0.000 0.000 0.292 22 T C 0.136 174.839 174.700 0.005 0.000 0.915 22 T CA 0.457 62.560 62.100 0.005 0.000 0.902 22 T CB -0.050 68.820 68.868 0.003 0.000 1.192 22 T HN 0.170 nan 8.240 nan 0.000 0.563 23 T N 1.795 116.352 114.554 0.005 0.000 2.792 23 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 23 T C -0.124 174.580 174.700 0.006 0.000 0.990 23 T CA -0.583 61.520 62.100 0.004 0.000 0.960 23 T CB 1.712 70.581 68.868 0.002 0.000 0.939 23 T HN 0.200 nan 8.240 nan 0.000 0.439 24 S N 1.900 117.603 115.700 0.005 0.000 2.563 24 S HA 0.017 4.487 4.470 -0.000 0.000 0.294 24 S C 1.573 176.176 174.600 0.005 0.000 1.279 24 S CA 0.031 58.234 58.200 0.006 0.000 1.069 24 S CB 0.118 63.321 63.200 0.005 0.000 0.828 24 S HN 0.888 nan 8.310 nan 0.000 0.497 25 S N 4.027 119.731 115.700 0.007 0.000 2.562 25 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 25 S C 1.313 175.915 174.600 0.003 0.000 0.975 25 S CA -0.077 58.126 58.200 0.005 0.000 0.918 25 S CB -0.040 63.164 63.200 0.007 0.000 0.772 25 S HN 0.788 nan 8.310 nan 0.000 0.531 26 Q N 1.621 121.423 119.800 0.005 0.000 2.378 26 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 26 Q C 2.183 178.185 176.000 0.004 0.000 0.954 26 Q CA 1.574 57.380 55.803 0.005 0.000 0.901 26 Q CB -0.513 28.229 28.738 0.007 0.000 0.981 26 Q HN 0.933 nan 8.270 nan 0.000 0.483 27 T N -1.766 112.790 114.554 0.003 0.000 2.894 27 T HA -0.049 4.301 4.350 -0.000 0.000 0.258 27 T C 1.839 176.539 174.700 -0.000 0.000 1.043 27 T CA 1.051 63.152 62.100 0.002 0.000 1.141 27 T CB -0.295 68.573 68.868 0.001 0.000 0.873 27 T HN 0.211 nan 8.240 nan 0.000 0.449 28 S N 1.729 117.427 115.700 -0.003 0.000 2.743 28 S HA 0.194 4.664 4.470 -0.000 0.000 0.230 28 S C 1.827 176.422 174.600 -0.008 0.000 0.950 28 S CA 0.186 58.382 58.200 -0.007 0.000 0.976 28 S CB -0.574 62.620 63.200 -0.011 0.000 0.779 28 S HN 0.696 nan 8.310 nan 0.000 0.487 29 S N 1.877 117.574 115.700 -0.004 0.000 2.371 29 S HA 0.000 4.470 4.470 -0.000 0.000 0.219 29 S C 1.674 176.271 174.600 -0.005 0.000 1.040 29 S CA 0.139 58.334 58.200 -0.008 0.000 0.958 29 S CB -0.520 62.678 63.200 -0.003 0.000 0.860 29 S HN 0.380 nan 8.310 nan 0.000 0.487 30 E N 2.144 122.349 120.200 0.008 0.000 2.197 30 E HA -0.224 4.126 4.350 -0.000 0.000 0.205 30 E C 1.468 178.082 176.600 0.023 0.000 1.029 30 E CA 1.744 58.157 56.400 0.021 0.000 0.828 30 E CB -0.521 29.193 29.700 0.023 0.000 0.737 30 E HN 0.668 nan 8.360 nan 0.000 0.464 31 D N 0.104 120.511 120.400 0.012 0.000 2.107 31 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 31 D C 2.079 178.393 176.300 0.024 0.000 0.978 31 D CA 0.433 54.443 54.000 0.016 0.000 0.852 31 D CB -0.368 40.426 40.800 -0.010 0.000 1.008 31 D HN 0.105 nan 8.370 nan 0.000 0.458 32 R N 0.935 121.434 120.500 -0.001 0.000 2.165 32 R HA -0.212 4.128 4.340 -0.000 0.000 0.254 32 R C 2.225 178.510 176.300 -0.025 0.000 1.153 32 R CA 1.548 57.648 56.100 0.000 0.000 0.971 32 R CB -0.139 30.147 30.300 -0.022 0.000 0.878 32 R HN 0.218 nan 8.270 nan 0.000 0.449 33 K N -0.915 119.424 120.400 -0.100 0.000 2.067 33 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 33 K C 2.266 178.740 176.600 -0.210 0.000 1.048 33 K CA 0.908 57.004 56.287 -0.319 0.000 0.954 33 K CB -0.243 32.060 32.500 -0.328 0.000 0.737 33 K HN 0.271 nan 8.250 nan 0.000 0.444 34 G N 1.463 110.273 108.800 0.017 0.000 2.505 34 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 34 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 34 G C 1.299 176.298 174.900 0.165 0.000 1.145 34 G CA 0.906 46.086 45.100 0.132 0.000 0.761 34 G HN 0.204 nan 8.290 nan 0.000 0.571 35 F N 2.118 122.051 119.950 -0.029 0.000 2.022 35 F HA -0.043 4.484 4.527 -0.000 0.000 0.293 35 F C 2.951 178.741 175.800 -0.016 0.000 1.142 35 F CA 1.812 59.802 58.000 -0.017 0.000 1.177 35 F CB -0.779 38.202 39.000 -0.032 0.000 0.982 35 F HN 0.158 nan 8.300 nan 0.000 0.473 36 S N -0.531 115.093 115.700 -0.128 0.000 2.407 36 S HA -0.281 4.188 4.470 -0.000 0.000 0.235 36 S C 2.001 176.524 174.600 -0.129 0.000 1.036 36 S CA 1.754 59.791 58.200 -0.272 0.000 1.013 36 S CB -0.957 62.124 63.200 -0.199 0.000 0.820 36 S HN 0.562 nan 8.310 nan 0.000 0.476 37 Y N 0.056 120.304 120.300 -0.087 0.000 2.373 37 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 37 Y C 2.327 178.172 175.900 -0.091 0.000 1.129 37 Y CA 0.022 58.081 58.100 -0.068 0.000 1.226 37 Y CB -0.068 38.379 38.460 -0.023 0.000 1.000 37 Y HN 0.217 nan 8.280 nan 0.000 0.549 38 L N -0.071 121.177 121.223 0.041 0.000 2.027 38 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 38 L C 2.184 178.992 176.870 -0.104 0.000 1.074 38 L CA 1.412 56.241 54.840 -0.018 0.000 0.745 38 L CB -1.013 41.052 42.059 0.010 0.000 0.898 38 L HN 0.004 nan 8.230 nan 0.000 0.433 39 V N -1.306 118.453 119.914 -0.259 0.000 2.231 39 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 39 V C 2.401 178.429 176.094 -0.109 0.000 1.054 39 V CA 2.413 64.571 62.300 -0.237 0.000 1.015 39 V CB -1.964 29.656 31.823 -0.338 0.000 0.638 39 V HN 0.506 nan 8.190 nan 0.000 0.444 40 T N 0.802 115.315 114.554 -0.068 0.000 2.597 40 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 40 T C 2.125 176.811 174.700 -0.023 0.000 1.053 40 T CA 2.390 64.480 62.100 -0.017 0.000 1.165 40 T CB -0.736 68.161 68.868 0.048 0.000 0.863 40 T HN 0.659 nan 8.240 nan 0.000 0.427 41 A N 1.068 123.878 122.820 -0.017 0.000 1.948 41 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 41 A C 2.556 180.127 177.584 -0.022 0.000 1.177 41 A CA 2.399 54.422 52.037 -0.023 0.000 0.636 41 A CB -1.312 17.680 19.000 -0.013 0.000 0.815 41 A HN 0.540 nan 8.150 nan 0.000 0.449 42 T N 0.199 114.736 114.554 -0.027 0.000 2.668 42 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 42 T C 2.309 176.996 174.700 -0.021 0.000 1.045 42 T CA 1.694 63.779 62.100 -0.025 0.000 1.152 42 T CB -0.673 68.174 68.868 -0.034 0.000 0.864 42 T HN 0.653 nan 8.240 nan 0.000 0.419 43 A N 0.830 123.634 122.820 -0.027 0.000 1.915 43 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 43 A C 2.721 180.300 177.584 -0.008 0.000 1.198 43 A CA 2.021 54.047 52.037 -0.018 0.000 0.647 43 A CB -1.574 17.412 19.000 -0.023 0.000 0.825 43 A HN 0.641 nan 8.150 nan 0.000 0.456 44 C N -1.472 117.820 119.300 -0.012 0.000 2.413 44 C HA -0.063 4.396 4.460 -0.000 0.000 0.277 44 C C 2.783 177.775 174.990 0.003 0.000 1.265 44 C CA 1.118 60.131 59.018 -0.008 0.000 1.752 44 C CB -1.329 26.401 27.740 -0.017 0.000 1.998 44 C HN 0.496 nan 8.230 nan 0.000 0.489 45 V N 1.268 121.183 119.914 0.003 0.000 2.237 45 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 45 V C 2.735 178.854 176.094 0.041 0.000 1.046 45 V CA 2.236 64.545 62.300 0.015 0.000 1.007 45 V CB -1.428 30.394 31.823 -0.001 0.000 0.638 45 V HN 0.579 nan 8.190 nan 0.000 0.445 46 A N -0.219 122.617 122.820 0.027 0.000 1.903 46 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 46 A C 2.380 180.014 177.584 0.084 0.000 1.191 46 A CA 2.943 55.010 52.037 0.050 0.000 0.638 46 A CB -1.189 17.823 19.000 0.020 0.000 0.823 46 A HN 0.531 nan 8.150 nan 0.000 0.451 47 T N 0.044 114.624 114.554 0.045 0.000 2.643 47 T HA -0.026 4.324 4.350 -0.000 0.000 0.264 47 T C 2.280 177.000 174.700 0.034 0.000 1.045 47 T CA 2.026 64.144 62.100 0.030 0.000 1.155 47 T CB -0.717 68.157 68.868 0.010 0.000 0.863 47 T HN 0.701 nan 8.240 nan 0.000 0.420 48 A N 1.063 123.905 122.820 0.037 0.000 1.870 48 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 48 A C 2.049 179.661 177.584 0.047 0.000 1.224 48 A CA 2.500 54.556 52.037 0.032 0.000 0.650 48 A CB -1.457 17.565 19.000 0.037 0.000 0.836 48 A HN 0.627 nan 8.150 nan 0.000 0.454 49 Y N 0.525 120.807 120.300 -0.031 0.000 2.014 49 Y HA -0.215 4.335 4.550 -0.000 0.000 0.272 49 Y C 2.758 178.631 175.900 -0.044 0.000 1.164 49 Y CA 2.037 60.116 58.100 -0.034 0.000 1.114 49 Y CB -0.996 37.446 38.460 -0.029 0.000 0.961 49 Y HN 0.367 nan 8.280 nan 0.000 0.489 50 A N 0.792 123.587 122.820 -0.041 0.000 1.884 50 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 50 A C 2.492 179.953 177.584 -0.204 0.000 1.197 50 A CA 3.012 54.957 52.037 -0.154 0.000 0.637 50 A CB -1.806 17.190 19.000 -0.006 0.000 0.827 50 A HN 0.780 nan 8.150 nan 0.000 0.450 51 A N -0.575 122.173 122.820 -0.120 0.000 1.883 51 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 51 A C 2.180 179.672 177.584 -0.153 0.000 1.186 51 A CA 2.253 54.220 52.037 -0.117 0.000 0.624 51 A CB -0.505 18.457 19.000 -0.063 0.000 0.822 51 A HN 0.437 nan 8.150 nan 0.000 0.444 52 K N 0.452 120.762 120.400 -0.149 0.000 2.103 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 52 K C 1.600 178.073 176.600 -0.211 0.000 1.048 52 K CA 2.118 58.316 56.287 -0.148 0.000 0.930 52 K CB -0.651 31.781 32.500 -0.114 0.000 0.716 52 K HN 0.699 nan 8.250 nan 0.000 0.444 53 N N -0.317 118.186 118.700 -0.327 0.000 2.250 53 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 53 N C 1.728 177.051 175.510 -0.313 0.000 1.017 53 N CA 0.661 53.506 53.050 -0.341 0.000 0.866 53 N CB 0.223 38.408 38.487 -0.503 0.000 0.985 53 N HN -0.076 nan 8.380 nan 0.000 0.429 54 V N 0.624 120.328 119.914 -0.349 0.000 2.548 54 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 54 V C 2.079 177.857 176.094 -0.527 0.000 1.055 54 V CA 1.031 63.023 62.300 -0.513 0.000 1.065 54 V CB 0.010 31.540 31.823 -0.489 0.000 0.681 54 V HN 0.129 nan 8.190 nan 0.000 0.462 55 V N -0.584 119.168 119.914 -0.270 0.000 2.323 55 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 55 V C 2.546 178.588 176.094 -0.086 0.000 1.041 55 V CA 2.500 64.725 62.300 -0.124 0.000 1.025 55 V CB -0.615 31.168 31.823 -0.067 0.000 0.656 55 V HN 0.577 nan 8.190 nan 0.000 0.451 56 T N -0.398 114.087 114.554 -0.115 0.000 2.580 56 T HA -0.308 4.042 4.350 -0.000 0.000 0.265 56 T C 1.884 176.546 174.700 -0.062 0.000 1.063 56 T CA 2.128 64.181 62.100 -0.078 0.000 1.170 56 T CB -0.303 68.506 68.868 -0.098 0.000 0.863 56 T HN 0.529 nan 8.240 nan 0.000 0.418 57 Q N -0.022 119.701 119.800 -0.127 0.000 1.978 57 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 57 Q C 2.188 178.239 176.000 0.084 0.000 1.013 57 Q CA 2.161 57.913 55.803 -0.085 0.000 0.869 57 Q CB -0.567 28.033 28.738 -0.230 0.000 0.953 57 Q HN 0.577 nan 8.270 nan 0.000 0.415 58 F N 0.071 120.000 119.950 -0.035 0.000 2.120 58 F HA -0.265 4.261 4.527 -0.000 0.000 0.300 58 F C 2.300 178.084 175.800 -0.027 0.000 1.095 58 F CA 0.003 57.986 58.000 -0.029 0.000 1.249 58 F CB -0.154 38.829 39.000 -0.029 0.000 0.995 58 F HN 0.181 nan 8.300 nan 0.000 0.480 59 I N 0.443 121.111 120.570 0.163 0.000 2.361 59 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 59 I C 2.497 178.644 176.117 0.049 0.000 1.133 59 I CA 1.609 62.957 61.300 0.079 0.000 1.413 59 I CB -1.521 36.504 38.000 0.041 0.000 1.073 59 I HN 0.085 nan 8.210 nan 0.000 0.424 60 S N -0.496 115.231 115.700 0.044 0.000 2.607 60 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 60 S C 1.972 176.589 174.600 0.029 0.000 0.969 60 S CA 0.645 58.859 58.200 0.024 0.000 0.927 60 S CB -0.517 62.691 63.200 0.012 0.000 0.772 60 S HN 0.489 nan 8.310 nan 0.000 0.533 61 S N 1.646 117.377 115.700 0.051 0.000 2.447 61 S HA 0.071 4.541 4.470 -0.000 0.000 0.233 61 S C 1.633 176.239 174.600 0.010 0.000 1.006 61 S CA 0.502 58.724 58.200 0.036 0.000 0.957 61 S CB -0.565 62.664 63.200 0.048 0.000 0.773 61 S HN 0.602 nan 8.310 nan 0.000 0.507 62 L N 1.863 123.091 121.223 0.010 0.000 2.162 62 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 62 L C 1.848 178.714 176.870 -0.006 0.000 1.086 62 L CA 0.477 55.315 54.840 -0.003 0.000 0.778 62 L CB -0.814 41.243 42.059 -0.002 0.000 0.928 62 L HN 0.393 nan 8.230 nan 0.000 0.446 63 S N 0.935 116.633 115.700 -0.003 0.000 2.592 63 S HA 0.262 4.731 4.470 -0.000 0.000 0.256 63 S C 0.616 175.209 174.600 -0.012 0.000 1.369 63 S CA -0.455 57.739 58.200 -0.009 0.000 0.984 63 S CB 0.409 63.605 63.200 -0.007 0.000 0.919 63 S HN 0.222 nan 8.310 nan 0.000 0.576 64 A N 1.628 124.438 122.820 -0.017 0.000 2.613 64 A HA 0.340 4.660 4.320 -0.000 0.000 0.230 64 A C 0.990 178.564 177.584 -0.017 0.000 1.051 64 A CA 0.097 52.122 52.037 -0.020 0.000 0.754 64 A CB -0.775 18.209 19.000 -0.025 0.000 0.979 64 A HN 0.893 nan 8.150 nan 0.000 0.510 65 S N 0.648 116.337 115.700 -0.018 0.000 2.549 65 S HA 0.465 4.935 4.470 -0.000 0.000 0.260 65 S C 1.563 176.154 174.600 -0.016 0.000 1.217 65 S CA -0.023 58.168 58.200 -0.015 0.000 1.001 65 S CB 0.626 63.816 63.200 -0.016 0.000 1.059 65 S HN 1.319 nan 8.310 nan 0.000 0.537 66 A N 0.653 123.465 122.820 -0.014 0.000 2.140 66 A HA 0.105 4.425 4.320 -0.000 0.000 0.209 66 A C 1.246 178.821 177.584 -0.016 0.000 1.181 66 A CA 0.349 52.377 52.037 -0.014 0.000 0.824 66 A CB -0.286 18.708 19.000 -0.010 0.000 0.879 66 A HN 0.789 nan 8.150 nan 0.000 0.480 67 D N 0.462 120.852 120.400 -0.017 0.000 2.344 67 D HA 0.036 4.676 4.640 -0.000 0.000 0.242 67 D C -0.293 175.993 176.300 -0.023 0.000 1.159 67 D CA 0.098 54.087 54.000 -0.018 0.000 0.859 67 D CB -0.217 40.574 40.800 -0.016 0.000 0.925 67 D HN 0.090 nan 8.370 nan 0.000 0.510 68 V N 2.618 122.516 119.914 -0.027 0.000 2.370 68 V HA 0.064 4.184 4.120 -0.000 0.000 0.257 68 V C 1.234 177.305 176.094 -0.039 0.000 1.064 68 V CA -0.610 61.668 62.300 -0.036 0.000 0.975 68 V CB 0.021 31.821 31.823 -0.039 0.000 1.067 68 V HN 0.165 nan 8.190 nan 0.000 0.485 69 L N 3.565 124.764 121.223 -0.041 0.000 2.456 69 L HA -0.177 4.163 4.340 -0.000 0.000 0.311 69 L C 1.896 178.740 176.870 -0.044 0.000 1.359 69 L CA 0.934 55.750 54.840 -0.040 0.000 0.824 69 L CB -0.232 41.800 42.059 -0.045 0.000 1.015 69 L HN 0.652 nan 8.230 nan 0.000 0.633 70 A N 0.282 123.080 122.820 -0.035 0.000 1.911 70 A HA 0.351 4.670 4.320 -0.000 0.000 0.212 70 A C 0.761 178.320 177.584 -0.041 0.000 1.189 70 A CA 0.532 52.551 52.037 -0.031 0.000 0.639 70 A CB -0.122 18.870 19.000 -0.014 0.000 0.839 70 A HN 0.643 nan 8.150 nan 0.000 0.449 71 L N -3.184 118.010 121.223 -0.048 0.000 1.347 71 L HA -0.165 4.175 4.340 -0.000 0.000 0.353 71 L C 0.197 177.073 176.870 0.010 0.000 0.988 71 L CA 0.167 54.966 54.840 -0.069 0.000 1.219 71 L CB -1.536 40.449 42.059 -0.124 0.000 0.439 71 L HN 1.469 nan 8.230 nan 0.000 0.205 72 S N -0.276 115.463 115.700 0.066 0.000 3.209 72 S HA -0.055 4.415 4.470 -0.000 0.000 0.787 72 S C -0.862 173.851 174.600 0.188 0.000 0.904 72 S CA 1.071 59.392 58.200 0.201 0.000 1.341 72 S CB -0.970 62.305 63.200 0.125 0.000 1.100 72 S HN 0.983 nan 8.310 nan 0.000 0.534 73 K N 2.287 122.855 120.400 0.280 0.000 2.712 73 K HA 0.745 5.065 4.320 -0.000 0.000 0.274 73 K C -1.044 175.668 176.600 0.187 0.000 1.025 73 K CA -0.809 55.586 56.287 0.180 0.000 0.904 73 K CB 1.244 33.839 32.500 0.157 0.000 1.392 73 K HN 0.720 nan 8.250 nan 0.000 0.392 74 I N 1.603 122.209 120.570 0.060 0.000 2.688 74 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 74 I C -1.641 174.446 176.117 -0.049 0.000 1.707 74 I CA -0.515 60.761 61.300 -0.039 0.000 1.043 74 I CB 2.346 40.200 38.000 -0.243 0.000 1.540 74 I HN 0.642 nan 8.210 nan 0.000 0.463 75 E N 6.888 127.075 120.200 -0.021 0.000 2.224 75 E HA 0.789 5.139 4.350 -0.000 0.000 0.265 75 E C -1.248 175.342 176.600 -0.017 0.000 0.878 75 E CA -0.670 55.721 56.400 -0.016 0.000 0.759 75 E CB 3.106 32.820 29.700 0.023 0.000 1.164 75 E HN 0.344 nan 8.360 nan 0.000 0.414 76 I N 2.371 122.897 120.570 -0.073 0.000 2.680 76 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 76 I C -1.146 174.904 176.117 -0.112 0.000 1.244 76 I CA -0.946 60.297 61.300 -0.095 0.000 1.042 76 I CB 2.095 39.920 38.000 -0.292 0.000 1.277 76 I HN 0.230 nan 8.210 nan 0.000 0.423 77 K N 5.856 126.219 120.400 -0.061 0.000 2.299 77 K HA 0.434 4.754 4.320 -0.000 0.000 0.268 77 K C 0.757 177.272 176.600 -0.143 0.000 1.075 77 K CA -0.342 55.895 56.287 -0.084 0.000 0.936 77 K CB 0.977 33.465 32.500 -0.021 0.000 1.228 77 K HN 0.547 nan 8.250 nan 0.000 0.454 78 L N 0.823 121.864 121.223 -0.303 0.000 2.351 78 L HA -0.276 4.064 4.340 -0.000 0.000 0.220 78 L C 1.879 178.651 176.870 -0.163 0.000 1.127 78 L CA 1.443 55.954 54.840 -0.547 0.000 0.786 78 L CB -0.544 40.972 42.059 -0.905 0.000 0.914 78 L HN 0.670 nan 8.230 nan 0.000 0.443 79 S N -1.233 114.436 115.700 -0.051 0.000 2.406 79 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 79 S C 1.402 176.061 174.600 0.099 0.000 1.020 79 S CA 0.943 59.175 58.200 0.054 0.000 0.965 79 S CB -0.288 62.927 63.200 0.026 0.000 0.798 79 S HN 0.435 nan 8.310 nan 0.000 0.488 80 D N 1.814 122.264 120.400 0.083 0.000 2.350 80 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 80 D C 0.462 176.857 176.300 0.158 0.000 0.968 80 D CA 0.556 54.619 54.000 0.105 0.000 0.894 80 D CB -0.232 40.624 40.800 0.093 0.000 0.909 80 D HN 0.516 nan 8.370 nan 0.000 0.520 81 I N 3.577 124.283 120.570 0.227 0.000 2.310 81 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 81 I C -2.086 174.266 176.117 0.392 0.000 1.073 81 I CA -1.966 59.526 61.300 0.321 0.000 1.216 81 I CB 0.974 39.246 38.000 0.453 0.000 1.415 81 I HN -0.299 nan 8.210 nan 0.000 0.480 82 P HA -0.027 nan 4.420 nan 0.000 0.271 82 P C -0.213 177.239 177.300 0.253 0.000 1.238 82 P CA -0.220 63.024 63.100 0.240 0.000 0.794 82 P CB 0.806 32.571 31.700 0.108 0.000 0.959 83 E N -0.425 119.707 120.200 -0.115 0.000 2.344 83 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 83 E C 0.949 177.318 176.600 -0.385 0.000 1.021 83 E CA 0.522 56.407 56.400 -0.858 0.000 0.887 83 E CB -0.510 28.636 29.700 -0.924 0.000 0.997 83 E HN 0.771 nan 8.360 nan 0.000 0.429 84 G N 3.611 112.208 108.800 -0.339 0.000 2.175 84 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 84 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 84 G C -0.085 174.770 174.900 -0.074 0.000 0.982 84 G CA 0.025 45.023 45.100 -0.171 0.000 0.641 84 G HN 0.433 nan 8.290 nan 0.000 0.527 85 K N -0.089 120.307 120.400 -0.007 0.000 2.295 85 K HA 0.669 4.989 4.320 -0.000 0.000 0.239 85 K C -0.464 176.194 176.600 0.096 0.000 0.991 85 K CA -1.038 55.272 56.287 0.038 0.000 0.845 85 K CB 1.637 34.175 32.500 0.063 0.000 1.197 85 K HN 0.203 nan 8.250 nan 0.000 0.441 86 N N -0.492 118.259 118.700 0.085 0.000 2.292 86 N HA 0.562 5.302 4.740 -0.000 0.000 0.303 86 N C -1.756 173.869 175.510 0.191 0.000 1.140 86 N CA -0.599 52.529 53.050 0.130 0.000 0.788 86 N CB 1.436 39.934 38.487 0.018 0.000 1.361 86 N HN 0.187 nan 8.380 nan 0.000 0.489 87 V N 0.600 120.702 119.914 0.312 0.000 2.888 87 V HA 0.803 4.922 4.120 -0.000 0.000 0.309 87 V C -0.673 175.746 176.094 0.542 0.000 1.114 87 V CA -1.082 61.439 62.300 0.368 0.000 0.940 87 V CB 1.591 33.665 31.823 0.420 0.000 1.021 87 V HN 0.881 nan 8.190 nan 0.000 0.426 88 A N 3.382 126.431 122.820 0.382 0.000 2.292 88 A HA 0.916 5.235 4.320 -0.000 0.000 0.319 88 A C -1.278 176.448 177.584 0.237 0.000 1.206 88 A CA -0.158 52.117 52.037 0.398 0.000 0.835 88 A CB 0.360 19.526 19.000 0.276 0.000 1.164 88 A HN 0.571 nan 8.150 nan 0.000 0.505 89 F N 0.997 120.997 119.950 0.084 0.000 2.507 89 F HA 0.391 4.918 4.527 -0.000 0.000 0.325 89 F C 0.614 176.468 175.800 0.090 0.000 1.116 89 F CA -0.900 57.138 58.000 0.063 0.000 0.930 89 F CB 2.271 41.281 39.000 0.017 0.000 1.146 89 F HN 0.607 nan 8.300 nan 0.000 0.447 90 K N 3.783 124.304 120.400 0.202 0.000 2.079 90 K HA 0.020 4.340 4.320 -0.000 0.000 0.255 90 K C -0.894 175.873 176.600 0.277 0.000 1.114 90 K CA -0.006 56.384 56.287 0.172 0.000 1.056 90 K CB 0.095 32.652 32.500 0.094 0.000 1.176 90 K HN 0.603 nan 8.250 nan 0.000 0.353 91 W N 3.055 124.383 121.300 0.046 0.000 2.576 91 W HA 0.283 4.943 4.660 -0.000 0.000 0.360 91 W C -0.208 176.309 176.519 -0.003 0.000 1.109 91 W CA -1.390 55.971 57.345 0.026 0.000 1.237 91 W CB 0.792 30.261 29.460 0.014 0.000 1.369 91 W HN 0.413 nan 8.180 nan 0.000 0.609 92 R N 3.658 123.770 120.500 -0.647 0.000 1.450 92 R HA -0.156 4.184 4.340 -0.000 0.000 0.161 92 R C 1.089 177.178 176.300 -0.351 0.000 0.399 92 R CA 1.347 57.064 56.100 -0.639 0.000 0.310 92 R CB -1.455 28.178 30.300 -1.113 0.000 1.701 92 R HN 0.978 nan 8.270 nan 0.000 0.578 93 G N 0.039 108.734 108.800 -0.175 0.000 4.039 93 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 93 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 93 G C 0.011 174.866 174.900 -0.075 0.000 1.391 93 G CA 0.451 45.484 45.100 -0.113 0.000 0.920 93 G HN 0.363 nan 8.290 nan 0.000 0.599 94 K N 1.813 122.158 120.400 -0.091 0.000 2.166 94 K HA 0.598 4.918 4.320 -0.000 0.000 0.245 94 K C -2.360 174.231 176.600 -0.014 0.000 0.967 94 K CA -2.123 54.129 56.287 -0.058 0.000 0.863 94 K CB 1.199 33.652 32.500 -0.078 0.000 1.107 94 K HN 0.145 nan 8.250 nan 0.000 0.436 95 P HA -0.057 nan 4.420 nan 0.000 0.270 95 P C -0.794 176.437 177.300 -0.115 0.000 1.216 95 P CA -0.100 62.944 63.100 -0.093 0.000 0.788 95 P CB 0.344 31.894 31.700 -0.249 0.000 0.883 96 L N 2.146 123.317 121.223 -0.088 0.000 2.482 96 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 96 L C -1.695 175.162 176.870 -0.022 0.000 0.967 96 L CA -0.522 54.280 54.840 -0.065 0.000 0.851 96 L CB 0.557 42.644 42.059 0.046 0.000 1.242 96 L HN 0.042 nan 8.230 nan 0.000 0.404 97 F N 4.668 124.657 119.950 0.065 0.000 2.394 97 F HA 0.663 5.190 4.527 -0.000 0.000 0.340 97 F C 0.276 176.094 175.800 0.031 0.000 1.105 97 F CA -0.833 57.223 58.000 0.093 0.000 1.124 97 F CB 1.707 40.759 39.000 0.086 0.000 1.145 97 F HN 0.154 nan 8.300 nan 0.000 0.505 98 V N 4.358 124.436 119.914 0.274 0.000 2.447 98 V HA 0.508 4.627 4.120 -0.000 0.000 0.292 98 V C -0.447 175.819 176.094 0.287 0.000 1.021 98 V CA -0.895 61.482 62.300 0.128 0.000 0.850 98 V CB 1.735 33.473 31.823 -0.142 0.000 1.005 98 V HN 0.738 nan 8.190 nan 0.000 0.426 99 R N 2.516 123.213 120.500 0.327 0.000 2.561 99 R HA 0.473 4.813 4.340 -0.000 0.000 0.297 99 R C -0.903 175.559 176.300 0.269 0.000 0.969 99 R CA -0.701 55.577 56.100 0.297 0.000 0.879 99 R CB 1.542 31.972 30.300 0.217 0.000 1.178 99 R HN 0.919 nan 8.270 nan 0.000 0.445 100 H N 4.534 123.595 119.070 -0.015 0.000 2.782 100 H HA 0.251 4.807 4.556 -0.000 0.000 0.285 100 H C -0.517 174.630 175.328 -0.301 0.000 1.093 100 H CA -0.525 55.235 56.048 -0.481 0.000 1.410 100 H CB 0.538 29.979 29.762 -0.535 0.000 1.439 100 H HN 0.316 nan 8.280 nan 0.000 0.469 101 R N 3.017 123.439 120.500 -0.131 0.000 2.407 101 R HA 0.160 4.500 4.340 -0.000 0.000 0.303 101 R C 0.224 176.399 176.300 -0.208 0.000 0.981 101 R CA -0.636 55.385 56.100 -0.131 0.000 0.905 101 R CB 1.537 31.812 30.300 -0.042 0.000 1.099 101 R HN 0.630 nan 8.270 nan 0.000 0.459 102 T N -0.937 113.493 114.554 -0.207 0.000 2.847 102 T HA 0.057 4.407 4.350 -0.000 0.000 0.279 102 T C 1.116 175.746 174.700 -0.117 0.000 0.984 102 T CA -0.753 61.226 62.100 -0.201 0.000 0.988 102 T CB 1.201 69.958 68.868 -0.185 0.000 1.040 102 T HN 0.379 nan 8.240 nan 0.000 0.528 103 Q N 0.274 120.017 119.800 -0.095 0.000 2.224 103 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 103 Q C 2.489 178.458 176.000 -0.052 0.000 0.970 103 Q CA 1.354 57.122 55.803 -0.058 0.000 0.865 103 Q CB -0.933 27.777 28.738 -0.047 0.000 0.922 103 Q HN 0.923 nan 8.270 nan 0.000 0.445 104 A N 0.584 123.364 122.820 -0.067 0.000 2.234 104 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 104 A C 1.404 178.955 177.584 -0.054 0.000 1.167 104 A CA 1.551 53.552 52.037 -0.060 0.000 0.698 104 A CB -0.058 18.900 19.000 -0.070 0.000 0.779 104 A HN 0.381 nan 8.150 nan 0.000 0.475 105 E N -1.621 118.548 120.200 -0.052 0.000 2.571 105 E HA 0.214 4.564 4.350 -0.000 0.000 0.204 105 E C 1.522 178.114 176.600 -0.014 0.000 0.851 105 E CA 0.030 56.408 56.400 -0.036 0.000 1.358 105 E CB -0.038 29.635 29.700 -0.045 0.000 1.327 105 E HN 0.452 nan 8.360 nan 0.000 0.665 106 I N 2.311 122.872 120.570 -0.016 0.000 2.185 106 I HA -0.335 3.834 4.170 -0.000 0.000 0.246 106 I C 1.770 177.900 176.117 0.021 0.000 1.088 106 I CA 1.131 62.436 61.300 0.009 0.000 1.347 106 I CB -0.366 37.635 38.000 0.002 0.000 1.041 106 I HN 0.182 nan 8.210 nan 0.000 0.415 107 N N 0.328 119.033 118.700 0.008 0.000 2.207 107 N HA -0.184 4.556 4.740 -0.000 0.000 0.182 107 N C 1.823 177.339 175.510 0.009 0.000 1.020 107 N CA 0.881 53.939 53.050 0.014 0.000 0.858 107 N CB -0.363 38.127 38.487 0.005 0.000 0.991 107 N HN 0.461 nan 8.380 nan 0.000 0.427 108 Q N 1.030 120.828 119.800 -0.003 0.000 2.173 108 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 108 Q C 0.955 176.957 176.000 0.003 0.000 0.989 108 Q CA 1.356 57.154 55.803 -0.009 0.000 0.872 108 Q CB 0.150 28.875 28.738 -0.021 0.000 0.909 108 Q HN 0.202 nan 8.270 nan 0.000 0.420 109 E N -0.987 119.225 120.200 0.018 0.000 2.502 109 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 109 E C 1.179 177.785 176.600 0.011 0.000 1.062 109 E CA 0.629 57.049 56.400 0.033 0.000 0.867 109 E CB 0.439 30.175 29.700 0.060 0.000 0.888 109 E HN 0.470 nan 8.360 nan 0.000 0.510 110 A N 0.725 123.551 122.820 0.009 0.000 1.997 110 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 110 A C 1.359 178.914 177.584 -0.048 0.000 1.178 110 A CA 0.128 52.164 52.037 -0.001 0.000 0.698 110 A CB 0.150 19.192 19.000 0.069 0.000 0.842 110 A HN 0.054 nan 8.150 nan 0.000 0.458 111 E N 0.992 121.181 120.200 -0.018 0.000 2.026 111 E HA 0.450 4.800 4.350 -0.000 0.000 0.253 111 E C -1.669 174.917 176.600 -0.025 0.000 1.056 111 E CA -0.143 56.247 56.400 -0.017 0.000 0.927 111 E CB 0.169 29.869 29.700 0.001 0.000 1.172 111 E HN 0.127 nan 8.360 nan 0.000 0.445 112 V N 3.184 123.070 119.914 -0.046 0.000 2.752 112 V HA 0.051 4.171 4.120 -0.000 0.000 0.302 112 V C -0.407 175.668 176.094 -0.030 0.000 1.133 112 V CA -1.233 61.054 62.300 -0.021 0.000 0.919 112 V CB 1.928 33.754 31.823 0.005 0.000 1.026 112 V HN 0.523 nan 8.190 nan 0.000 0.429 113 D N 2.949 123.346 120.400 -0.005 0.000 3.630 113 D HA -0.069 4.571 4.640 -0.000 0.000 0.263 113 D C 1.278 177.576 176.300 -0.004 0.000 1.483 113 D CA 0.516 54.517 54.000 0.002 0.000 1.036 113 D CB 1.036 41.845 40.800 0.015 0.000 1.204 113 D HN 0.405 nan 8.370 nan 0.000 0.644 114 V N 2.018 121.920 119.914 -0.020 0.000 3.241 114 V HA -0.171 3.949 4.120 -0.000 0.000 0.269 114 V C 2.028 178.136 176.094 0.023 0.000 1.151 114 V CA 1.667 63.956 62.300 -0.018 0.000 1.158 114 V CB -0.409 31.394 31.823 -0.032 0.000 0.764 114 V HN 0.501 nan 8.190 nan 0.000 0.508 115 S N 0.197 115.913 115.700 0.027 0.000 2.554 115 S HA 0.125 4.595 4.470 -0.000 0.000 0.226 115 S C 0.948 175.563 174.600 0.026 0.000 0.980 115 S CA -0.342 57.877 58.200 0.031 0.000 0.939 115 S CB -0.189 63.030 63.200 0.033 0.000 0.832 115 S HN 0.809 nan 8.310 nan 0.000 0.486 116 K N 0.985 121.399 120.400 0.023 0.000 3.084 116 K HA 0.485 4.805 4.320 -0.000 0.000 0.210 116 K C -0.203 176.408 176.600 0.018 0.000 1.137 116 K CA -0.485 55.814 56.287 0.021 0.000 1.010 116 K CB 0.072 32.585 32.500 0.022 0.000 0.806 116 K HN 0.211 nan 8.250 nan 0.000 0.460 117 L N -0.096 121.138 121.223 0.018 0.000 2.945 117 L HA 0.458 4.798 4.340 -0.000 0.000 0.171 117 L C 1.601 178.476 176.870 0.009 0.000 1.669 117 L CA -0.901 53.945 54.840 0.010 0.000 1.963 117 L CB 0.264 42.335 42.059 0.020 0.000 2.719 117 L HN 0.168 nan 8.230 nan 0.000 0.570 118 R N -1.190 119.318 120.500 0.014 0.000 2.507 118 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 118 R C -0.737 175.620 176.300 0.095 0.000 0.897 118 R CA 0.011 56.127 56.100 0.026 0.000 1.006 118 R CB 0.734 31.017 30.300 -0.028 0.000 1.341 118 R HN 0.465 nan 8.270 nan 0.000 0.604 119 D N 1.809 122.265 120.400 0.094 0.000 2.408 119 D HA 0.152 4.792 4.640 -0.000 0.000 0.261 119 D C -2.520 173.821 176.300 0.068 0.000 1.190 119 D CA -2.365 51.702 54.000 0.112 0.000 0.910 119 D CB 1.282 42.169 40.800 0.146 0.000 1.097 119 D HN -0.114 nan 8.370 nan 0.000 0.522 120 P HA 0.000 nan 4.420 nan 0.000 0.258 120 P C -0.706 176.629 177.300 0.058 0.000 1.214 120 P CA 0.270 63.401 63.100 0.051 0.000 0.872 120 P CB 0.425 32.152 31.700 0.046 0.000 0.890 121 Q N 1.342 121.180 119.800 0.063 0.000 2.426 121 Q HA 0.258 4.598 4.340 -0.000 0.000 0.278 121 Q C -0.973 175.086 176.000 0.098 0.000 1.007 121 Q CA -0.689 55.166 55.803 0.087 0.000 0.850 121 Q CB 2.270 31.056 28.738 0.079 0.000 1.427 121 Q HN 0.559 nan 8.270 nan 0.000 0.391 122 H N 1.151 120.248 119.070 0.046 0.000 2.481 122 H HA 0.047 4.603 4.556 -0.000 0.000 0.339 122 H C 0.015 175.380 175.328 0.061 0.000 1.131 122 H CA 0.305 56.383 56.048 0.050 0.000 1.301 122 H CB 1.678 31.466 29.762 0.042 0.000 1.476 122 H HN 0.798 nan 8.280 nan 0.000 0.529 123 D N 2.867 123.346 120.400 0.132 0.000 2.389 123 D HA -0.103 4.536 4.640 -0.000 0.000 0.221 123 D C 1.631 178.051 176.300 0.199 0.000 0.974 123 D CA 0.796 54.888 54.000 0.153 0.000 0.923 123 D CB 0.139 41.003 40.800 0.106 0.000 0.892 123 D HN 0.523 nan 8.370 nan 0.000 0.518 124 L N -0.647 120.734 121.223 0.263 0.000 2.307 124 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 124 L C 1.365 178.301 176.870 0.111 0.000 1.099 124 L CA 0.549 55.488 54.840 0.165 0.000 0.816 124 L CB 0.002 42.122 42.059 0.102 0.000 0.952 124 L HN -0.128 nan 8.230 nan 0.000 0.455 125 D N -0.093 120.372 120.400 0.109 0.000 2.349 125 D HA -0.034 4.605 4.640 -0.000 0.000 0.224 125 D C 1.931 178.262 176.300 0.053 0.000 1.029 125 D CA 0.500 54.538 54.000 0.065 0.000 0.879 125 D CB 0.263 41.099 40.800 0.059 0.000 0.906 125 D HN 0.203 nan 8.370 nan 0.000 0.528 126 R N -0.442 120.108 120.500 0.083 0.000 2.254 126 R HA 0.182 4.522 4.340 -0.000 0.000 0.193 126 R C 0.400 176.762 176.300 0.103 0.000 0.929 126 R CA 0.199 56.344 56.100 0.076 0.000 1.038 126 R CB 0.742 31.108 30.300 0.111 0.000 1.009 126 R HN 0.067 nan 8.270 nan 0.000 0.512 127 V N -1.632 118.370 119.914 0.147 0.000 2.960 127 V HA 0.440 4.560 4.120 -0.000 0.000 0.315 127 V C 0.288 176.507 176.094 0.209 0.000 1.087 127 V CA -1.097 61.338 62.300 0.224 0.000 0.982 127 V CB 2.504 34.480 31.823 0.255 0.000 1.039 127 V HN -0.170 nan 8.190 nan 0.000 0.437 128 K N 0.713 121.291 120.400 0.296 0.000 2.190 128 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 128 K C 0.401 177.234 176.600 0.387 0.000 1.045 128 K CA 0.824 57.295 56.287 0.306 0.000 0.976 128 K CB 0.259 32.940 32.500 0.302 0.000 0.849 128 K HN 0.707 nan 8.250 nan 0.000 0.468 129 K N 1.273 122.000 120.400 0.545 0.000 2.604 129 K HA 0.206 4.526 4.320 -0.000 0.000 0.247 129 K C -2.354 174.442 176.600 0.326 0.000 0.956 129 K CA -1.865 54.644 56.287 0.371 0.000 0.896 129 K CB 1.889 34.547 32.500 0.263 0.000 1.131 129 K HN -0.292 nan 8.250 nan 0.000 0.440 130 P HA -0.312 nan 4.420 nan 0.000 0.222 130 P C 0.224 177.570 177.300 0.078 0.000 1.157 130 P CA 1.698 64.883 63.100 0.142 0.000 0.905 130 P CB 0.160 31.917 31.700 0.094 0.000 0.792 131 E N -2.427 117.758 120.200 -0.025 0.000 2.510 131 E HA -0.154 4.196 4.350 -0.000 0.000 0.202 131 E C -0.209 176.110 176.600 -0.467 0.000 1.072 131 E CA 0.525 56.782 56.400 -0.238 0.000 0.883 131 E CB -0.612 28.894 29.700 -0.323 0.000 0.818 131 E HN 0.444 nan 8.360 nan 0.000 0.548 132 W N 1.257 122.647 121.300 0.150 0.000 2.517 132 W HA 0.394 5.054 4.660 -0.000 0.000 0.301 132 W C -0.884 175.724 176.519 0.147 0.000 1.002 132 W CA -0.976 56.449 57.345 0.133 0.000 1.415 132 W CB 1.422 30.973 29.460 0.151 0.000 1.275 132 W HN -0.210 nan 8.180 nan 0.000 0.413 133 V N 6.065 126.170 119.914 0.318 0.000 2.439 133 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 133 V C -0.417 175.833 176.094 0.259 0.000 1.039 133 V CA -0.508 61.959 62.300 0.279 0.000 0.913 133 V CB 0.839 32.810 31.823 0.248 0.000 0.983 133 V HN 0.453 nan 8.190 nan 0.000 0.460 134 I N 7.083 127.798 120.570 0.242 0.000 2.569 134 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 134 I C -1.203 175.066 176.117 0.253 0.000 1.088 134 I CA -0.635 60.771 61.300 0.176 0.000 1.047 134 I CB 1.932 39.856 38.000 -0.127 0.000 1.237 134 I HN 0.613 nan 8.210 nan 0.000 0.421 135 L N 5.188 126.534 121.223 0.203 0.000 2.720 135 L HA 0.587 4.927 4.340 -0.000 0.000 0.261 135 L C -0.866 176.045 176.870 0.067 0.000 1.046 135 L CA -0.966 53.970 54.840 0.160 0.000 0.886 135 L CB 1.054 43.209 42.059 0.160 0.000 1.493 135 L HN 0.122 nan 8.230 nan 0.000 0.407 136 V N 0.812 120.746 119.914 0.033 0.000 2.339 136 V HA 0.450 4.570 4.120 -0.000 0.000 0.261 136 V C 1.241 177.200 176.094 -0.225 0.000 1.058 136 V CA 0.009 62.276 62.300 -0.054 0.000 0.897 136 V CB 0.384 32.234 31.823 0.045 0.000 1.052 136 V HN 0.961 nan 8.190 nan 0.000 0.480 137 G N 4.505 112.918 108.800 -0.645 0.000 2.729 137 G HA2 0.247 4.207 3.960 -0.000 0.000 0.275 137 G HA3 0.247 4.207 3.960 -0.000 0.000 0.275 137 G C -0.017 174.702 174.900 -0.302 0.000 0.677 137 G CA 0.146 44.781 45.100 -0.776 0.000 2.102 137 G HN 0.637 nan 8.290 nan 0.000 0.567 138 V N 1.748 121.564 119.914 -0.163 0.000 2.445 138 V HA 0.135 4.255 4.120 -0.000 0.000 0.283 138 V C 0.561 176.635 176.094 -0.033 0.000 1.014 138 V CA -1.583 60.669 62.300 -0.080 0.000 0.852 138 V CB 0.976 32.769 31.823 -0.051 0.000 1.021 138 V HN 0.516 nan 8.190 nan 0.000 0.435 139 C N 4.982 124.265 119.300 -0.029 0.000 2.437 139 C HA 0.059 4.519 4.460 -0.000 0.000 0.399 139 C C 2.316 177.405 174.990 0.165 0.000 1.478 139 C CA 1.090 60.156 59.018 0.081 0.000 1.538 139 C CB -0.023 27.791 27.740 0.123 0.000 2.506 139 C HN 1.108 nan 8.230 nan 0.000 0.603 140 T N 2.241 116.946 114.554 0.253 0.000 3.007 140 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 140 T C 1.575 176.383 174.700 0.180 0.000 1.107 140 T CA 1.824 64.045 62.100 0.200 0.000 1.118 140 T CB -0.566 68.442 68.868 0.234 0.000 0.889 140 T HN 0.945 nan 8.240 nan 0.000 0.506 141 H N 1.506 120.627 119.070 0.086 0.000 2.419 141 H HA 0.069 4.625 4.556 -0.000 0.000 0.297 141 H C 0.959 176.295 175.328 0.013 0.000 1.044 141 H CA 1.606 57.668 56.048 0.023 0.000 1.178 141 H CB -0.115 29.674 29.762 0.045 0.000 1.407 141 H HN 0.337 nan 8.280 nan 0.000 0.574 142 L N -0.372 120.814 121.223 -0.063 0.000 3.366 142 L HA 0.240 4.580 4.340 -0.000 0.000 0.304 142 L C 0.993 177.860 176.870 -0.005 0.000 1.292 142 L CA 0.442 55.202 54.840 -0.133 0.000 1.012 142 L CB 1.589 43.481 42.059 -0.278 0.000 1.414 142 L HN 0.800 nan 8.230 nan 0.000 0.603 143 G N -0.529 108.293 108.800 0.035 0.000 2.195 143 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 143 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 143 G C 0.416 175.326 174.900 0.017 0.000 0.984 143 G CA -0.014 45.099 45.100 0.021 0.000 0.633 143 G HN 0.342 nan 8.290 nan 0.000 0.525 144 c N 0.360 118.980 118.600 0.032 0.000 2.656 144 c HA 0.507 5.077 4.570 -0.000 0.000 0.391 144 c C 1.533 175.625 174.090 0.004 0.000 1.300 144 c CA -0.442 55.893 56.329 0.010 0.000 2.302 144 c CB 1.199 43.706 42.510 -0.005 0.000 2.655 144 c HN 0.378 nan 8.230 nan 0.000 0.656 145 V N 5.045 124.967 119.914 0.014 0.000 2.415 145 V HA 0.152 4.272 4.120 -0.000 0.000 0.267 145 V C -1.743 174.406 176.094 0.091 0.000 1.042 145 V CA -0.708 61.622 62.300 0.051 0.000 1.000 145 V CB 0.592 32.464 31.823 0.082 0.000 1.015 145 V HN 0.794 nan 8.190 nan 0.000 0.478 146 P HA 0.135 nan 4.420 nan 0.000 0.267 146 P C -0.296 177.119 177.300 0.193 0.000 1.200 146 P CA 0.151 63.279 63.100 0.046 0.000 0.772 146 P CB 0.522 32.124 31.700 -0.163 0.000 0.855 147 I N 1.261 121.939 120.570 0.179 0.000 2.385 147 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 147 I C 0.615 176.845 176.117 0.187 0.000 0.988 147 I CA -0.742 60.669 61.300 0.184 0.000 1.265 147 I CB 1.376 39.475 38.000 0.165 0.000 1.388 147 I HN 0.323 nan 8.210 nan 0.000 0.480 148 A N 4.771 127.610 122.820 0.032 0.000 2.295 148 A HA 0.491 4.811 4.320 -0.000 0.000 0.318 148 A C 0.322 177.807 177.584 -0.166 0.000 1.134 148 A CA -0.387 51.483 52.037 -0.279 0.000 0.827 148 A CB 0.384 19.171 19.000 -0.356 0.000 1.136 148 A HN 0.890 nan 8.150 nan 0.000 0.493 149 N N -0.507 118.055 118.700 -0.229 0.000 2.816 149 N HA -0.145 4.595 4.740 -0.000 0.000 0.247 149 N C -0.340 175.142 175.510 -0.046 0.000 1.100 149 N CA 1.341 54.320 53.050 -0.118 0.000 0.687 149 N CB -1.752 36.688 38.487 -0.079 0.000 1.003 149 N HN 1.546 nan 8.380 nan 0.000 0.554 150 S N -2.652 113.035 115.700 -0.021 0.000 2.578 150 S HA 0.828 5.298 4.470 -0.000 0.000 0.272 150 S C 0.076 174.710 174.600 0.057 0.000 1.145 150 S CA 0.582 58.800 58.200 0.029 0.000 0.835 150 S CB 2.227 65.498 63.200 0.119 0.000 1.104 150 S HN 1.508 nan 8.310 nan 0.000 0.458 151 G N 1.120 109.897 108.800 -0.040 0.000 2.422 151 G HA2 0.072 4.032 3.960 -0.000 0.000 0.607 151 G HA3 0.072 4.032 3.960 -0.000 0.000 0.607 151 G C -0.775 174.050 174.900 -0.125 0.000 1.270 151 G CA 0.050 45.114 45.100 -0.060 0.000 0.992 151 G HN 0.737 nan 8.290 nan 0.000 0.499 152 D N -0.397 119.904 120.400 -0.166 0.000 2.398 152 D HA 0.254 4.894 4.640 -0.000 0.000 0.210 152 D C 0.444 176.660 176.300 -0.140 0.000 1.094 152 D CA 0.475 54.388 54.000 -0.145 0.000 0.839 152 D CB 0.264 40.938 40.800 -0.211 0.000 0.963 152 D HN 0.165 nan 8.370 nan 0.000 0.506 153 F N -0.085 119.790 119.950 -0.125 0.000 2.835 153 F HA 0.279 4.806 4.527 -0.000 0.000 0.342 153 F C 1.580 177.362 175.800 -0.030 0.000 1.202 153 F CA -0.811 57.161 58.000 -0.048 0.000 1.240 153 F CB 0.645 39.651 39.000 0.010 0.000 1.005 153 F HN -0.126 nan 8.300 nan 0.000 0.507 154 G N 0.564 109.394 108.800 0.050 0.000 2.256 154 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.279 154 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.279 154 G C 1.119 175.992 174.900 -0.045 0.000 0.998 154 G CA 0.806 45.897 45.100 -0.015 0.000 0.720 154 G HN 0.732 nan 8.290 nan 0.000 0.521 155 G N -1.241 107.560 108.800 0.002 0.000 2.463 155 G HA2 0.563 4.523 3.960 -0.000 0.000 0.211 155 G HA3 0.563 4.523 3.960 -0.000 0.000 0.211 155 G C 0.072 174.683 174.900 -0.480 0.000 1.881 155 G CA 0.110 45.110 45.100 -0.168 0.000 0.722 155 G HN 0.379 nan 8.290 nan 0.000 0.709 156 Y N -2.043 118.371 120.300 0.191 0.000 2.693 156 Y HA 0.725 5.274 4.550 -0.000 0.000 0.331 156 Y C -1.299 174.830 175.900 0.381 0.000 1.092 156 Y CA -1.084 57.123 58.100 0.178 0.000 1.131 156 Y CB 2.177 40.654 38.460 0.029 0.000 1.318 156 Y HN 0.353 nan 8.280 nan 0.000 0.510 157 Y N 0.280 120.783 120.300 0.338 0.000 2.424 157 Y HA 0.430 4.980 4.550 -0.000 0.000 0.323 157 Y C -1.697 174.320 175.900 0.194 0.000 1.174 157 Y CA -1.771 56.508 58.100 0.299 0.000 1.060 157 Y CB 1.192 39.811 38.460 0.264 0.000 1.314 157 Y HN 0.838 nan 8.280 nan 0.000 0.439 158 C N 10.318 129.406 119.300 -0.352 0.000 2.225 158 C HA 0.467 4.927 4.460 -0.000 0.000 0.323 158 C C -1.233 173.312 174.990 -0.741 0.000 1.164 158 C CA -2.001 56.793 59.018 -0.374 0.000 1.565 158 C CB 0.095 27.792 27.740 -0.071 0.000 2.124 158 C HN 0.750 nan 8.230 nan 0.000 0.461 159 P HA -0.069 nan 4.420 nan 0.000 0.226 159 P C 1.453 178.572 177.300 -0.302 0.000 1.146 159 P CA 1.264 64.060 63.100 -0.506 0.000 0.773 159 P CB -0.081 31.499 31.700 -0.201 0.000 0.772 160 c N -1.281 117.138 118.600 -0.302 0.000 2.446 160 c HA -0.068 4.501 4.570 -0.000 0.000 0.277 160 c C 1.679 175.302 174.090 -0.778 0.000 1.275 160 c CA 1.146 57.201 56.329 -0.457 0.000 1.727 160 c CB -1.916 40.389 42.510 -0.341 0.000 2.010 160 c HN 0.420 nan 8.230 nan 0.000 0.486 161 H N -2.161 116.895 119.070 -0.024 0.000 3.109 161 H HA 0.346 4.902 4.556 -0.000 0.000 0.248 161 H C 0.960 176.229 175.328 -0.099 0.000 1.177 161 H CA 0.446 56.480 56.048 -0.023 0.000 0.977 161 H CB -0.290 29.496 29.762 0.040 0.000 2.165 161 H HN 0.293 nan 8.280 nan 0.000 0.693 162 G N 1.399 110.159 108.800 -0.067 0.000 2.351 162 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.297 162 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.297 162 G C -0.285 174.531 174.900 -0.139 0.000 1.054 162 G CA 0.444 45.538 45.100 -0.009 0.000 1.123 162 G HN 0.324 nan 8.290 nan 0.000 0.512 163 S N 1.083 116.712 115.700 -0.118 0.000 2.442 163 S HA 0.535 5.005 4.470 -0.000 0.000 0.297 163 S C -0.009 174.636 174.600 0.075 0.000 1.131 163 S CA -0.729 57.414 58.200 -0.094 0.000 1.092 163 S CB 0.814 64.037 63.200 0.038 0.000 0.998 163 S HN 0.434 nan 8.310 nan 0.000 0.478 164 H N 2.523 121.638 119.070 0.075 0.000 2.517 164 H HA 0.359 4.915 4.556 -0.000 0.000 0.317 164 H C -1.033 174.233 175.328 -0.104 0.000 1.080 164 H CA -0.128 55.973 56.048 0.089 0.000 1.301 164 H CB 0.436 30.114 29.762 -0.140 0.000 1.425 164 H HN 0.509 nan 8.280 nan 0.000 0.471 165 Y N 1.436 121.853 120.300 0.195 0.000 2.468 165 Y HA 0.133 4.683 4.550 -0.000 0.000 0.342 165 Y C 0.676 176.717 175.900 0.235 0.000 1.021 165 Y CA -1.057 57.150 58.100 0.177 0.000 1.079 165 Y CB 1.147 39.771 38.460 0.273 0.000 1.226 165 Y HN 0.602 nan 8.280 nan 0.000 0.460 166 D N 0.289 120.896 120.400 0.344 0.000 2.469 166 D HA 0.428 5.068 4.640 -0.000 0.000 0.278 166 D C 0.813 177.304 176.300 0.318 0.000 1.231 166 D CA -0.349 53.841 54.000 0.317 0.000 1.075 166 D CB 0.349 41.309 40.800 0.267 0.000 1.121 166 D HN 0.484 nan 8.370 nan 0.000 0.571 167 A N -1.033 121.913 122.820 0.210 0.000 2.206 167 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 167 A C 1.849 179.576 177.584 0.239 0.000 1.158 167 A CA 0.980 53.124 52.037 0.178 0.000 0.761 167 A CB -0.768 18.285 19.000 0.087 0.000 0.801 167 A HN 0.367 nan 8.150 nan 0.000 0.473 168 S N -1.638 114.206 115.700 0.240 0.000 2.540 168 S HA 0.362 4.832 4.470 -0.000 0.000 0.218 168 S C 1.370 176.124 174.600 0.256 0.000 0.977 168 S CA 1.123 59.455 58.200 0.219 0.000 0.918 168 S CB -0.308 62.991 63.200 0.165 0.000 0.806 168 S HN 1.655 nan 8.310 nan 0.000 0.496 169 G N 1.775 110.780 108.800 0.342 0.000 2.162 169 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 169 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 169 G C 0.033 175.165 174.900 0.387 0.000 0.976 169 G CA 0.195 45.510 45.100 0.358 0.000 0.655 169 G HN 0.575 nan 8.290 nan 0.000 0.533 170 R N -0.403 120.252 120.500 0.258 0.000 2.490 170 R HA 0.493 4.833 4.340 -0.000 0.000 0.280 170 R C 0.367 176.664 176.300 -0.005 0.000 1.077 170 R CA -0.692 55.490 56.100 0.137 0.000 1.065 170 R CB 0.942 31.299 30.300 0.095 0.000 1.003 170 R HN 0.252 nan 8.270 nan 0.000 0.470 171 I N 2.621 123.087 120.570 -0.174 0.000 2.471 171 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 171 I C 0.695 176.616 176.117 -0.327 0.000 1.079 171 I CA 0.334 61.342 61.300 -0.487 0.000 1.398 171 I CB 0.548 38.271 38.000 -0.462 0.000 1.403 171 I HN 0.550 nan 8.210 nan 0.000 0.530 172 R N 5.479 125.718 120.500 -0.435 0.000 2.225 172 R HA 0.322 4.662 4.340 -0.000 0.000 0.194 172 R C 0.119 176.175 176.300 -0.406 0.000 0.949 172 R CA 0.178 56.003 56.100 -0.458 0.000 1.088 172 R CB 0.023 29.772 30.300 -0.918 0.000 1.106 172 R HN 0.548 nan 8.270 nan 0.000 0.566 173 K N -0.536 119.631 120.400 -0.388 0.000 2.532 173 K HA 0.463 4.783 4.320 -0.000 0.000 0.265 173 K C -0.863 175.629 176.600 -0.180 0.000 0.948 173 K CA 0.094 56.278 56.287 -0.172 0.000 0.842 173 K CB 2.248 34.764 32.500 0.028 0.000 1.392 173 K HN 0.216 nan 8.250 nan 0.000 0.436 174 G N 2.162 110.877 108.800 -0.141 0.000 2.422 174 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.607 174 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.607 174 G C -2.493 172.282 174.900 -0.208 0.000 1.270 174 G CA -0.658 44.333 45.100 -0.181 0.000 0.992 174 G HN 0.451 nan 8.290 nan 0.000 0.499 175 P HA 0.320 nan 4.420 nan 0.000 0.222 175 P C 1.348 178.439 177.300 -0.349 0.000 1.153 175 P CA 1.387 64.275 63.100 -0.354 0.000 0.798 175 P CB -0.031 31.320 31.700 -0.582 0.000 0.796 176 A N 1.513 124.125 122.820 -0.347 0.000 2.613 176 A HA 0.027 4.347 4.320 -0.000 0.000 0.230 176 A C -1.170 176.286 177.584 -0.214 0.000 1.051 176 A CA 0.146 52.071 52.037 -0.187 0.000 0.754 176 A CB -0.454 18.449 19.000 -0.163 0.000 0.979 176 A HN 0.180 nan 8.150 nan 0.000 0.510 177 P HA 0.188 nan 4.420 nan 0.000 0.269 177 P C -0.555 176.455 177.300 -0.484 0.000 1.169 177 P CA 0.563 63.401 63.100 -0.437 0.000 0.922 177 P CB 0.584 31.902 31.700 -0.637 0.000 1.245 178 Y N 0.145 120.446 120.300 0.001 0.000 2.562 178 Y HA 0.418 4.967 4.550 -0.000 0.000 0.343 178 Y C 0.911 176.830 175.900 0.032 0.000 1.025 178 Y CA -1.529 56.579 58.100 0.013 0.000 1.082 178 Y CB 0.404 38.883 38.460 0.031 0.000 1.264 178 Y HN -0.245 nan 8.280 nan 0.000 0.478 179 N N 1.250 120.087 118.700 0.227 0.000 2.508 179 N HA 0.174 4.914 4.740 -0.000 0.000 0.264 179 N C -0.433 175.218 175.510 0.235 0.000 1.216 179 N CA -0.325 52.836 53.050 0.185 0.000 0.943 179 N CB 0.680 39.250 38.487 0.139 0.000 1.113 179 N HN 0.572 nan 8.380 nan 0.000 0.447 180 L N 1.004 122.413 121.223 0.309 0.000 2.615 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.284 180 L C 1.399 178.353 176.870 0.140 0.000 1.237 180 L CA 0.577 55.550 54.840 0.221 0.000 0.905 180 L CB 0.070 42.224 42.059 0.159 0.000 1.149 180 L HN 0.492 nan 8.230 nan 0.000 0.499 181 E N 2.336 122.597 120.200 0.102 0.000 2.418 181 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 181 E C -1.192 175.455 176.600 0.079 0.000 1.070 181 E CA -0.457 55.987 56.400 0.073 0.000 0.931 181 E CB 0.911 30.643 29.700 0.054 0.000 0.954 181 E HN 0.311 nan 8.360 nan 0.000 0.439 182 V N 5.364 125.315 119.914 0.061 0.000 2.588 182 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 182 V C -2.051 174.062 176.094 0.032 0.000 1.042 182 V CA -1.606 60.731 62.300 0.061 0.000 0.877 182 V CB 1.299 33.138 31.823 0.026 0.000 0.996 182 V HN 0.760 nan 8.190 nan 0.000 0.425 183 P HA 0.247 nan 4.420 nan 0.000 0.278 183 P C -0.210 177.012 177.300 -0.130 0.000 1.238 183 P CA -0.147 63.012 63.100 0.098 0.000 0.794 183 P CB 0.942 32.771 31.700 0.216 0.000 0.955 184 T N 1.127 115.629 114.554 -0.086 0.000 2.738 184 T HA 0.410 4.760 4.350 -0.000 0.000 0.294 184 T C 0.033 174.643 174.700 -0.150 0.000 0.914 184 T CA -0.285 61.693 62.100 -0.202 0.000 1.052 184 T CB -0.749 68.063 68.868 -0.094 0.000 0.897 184 T HN 0.421 nan 8.240 nan 0.000 0.522 185 Y N 0.493 120.715 120.300 -0.131 0.000 2.693 185 Y HA 0.819 5.369 4.550 -0.000 0.000 0.331 185 Y C -0.542 175.204 175.900 -0.257 0.000 1.092 185 Y CA -2.035 55.940 58.100 -0.208 0.000 1.131 185 Y CB 1.307 39.590 38.460 -0.296 0.000 1.318 185 Y HN 0.718 nan 8.280 nan 0.000 0.510 186 Q N 0.201 120.031 119.800 0.050 0.000 2.435 186 Q HA 0.495 4.835 4.340 -0.000 0.000 0.282 186 Q C -2.251 173.622 176.000 -0.211 0.000 1.020 186 Q CA -0.699 55.043 55.803 -0.102 0.000 0.820 186 Q CB 2.215 30.933 28.738 -0.033 0.000 1.436 186 Q HN 0.616 nan 8.270 nan 0.000 0.395 187 F N 0.927 120.869 119.950 -0.013 0.000 2.377 187 F HA 0.407 4.934 4.527 -0.000 0.000 0.328 187 F C 0.767 176.527 175.800 -0.066 0.000 1.094 187 F CA -0.323 57.625 58.000 -0.088 0.000 1.093 187 F CB 1.519 40.475 39.000 -0.074 0.000 1.214 187 F HN 0.423 nan 8.300 nan 0.000 0.518 188 V N -0.125 119.864 119.914 0.126 0.000 3.029 188 V HA 0.423 4.543 4.120 -0.000 0.000 0.230 188 V C 0.794 176.897 176.094 0.015 0.000 1.254 188 V CA 0.806 63.133 62.300 0.045 0.000 1.276 188 V CB 0.372 32.199 31.823 0.006 0.000 1.080 188 V HN 0.853 nan 8.190 nan 0.000 0.495 189 G N -1.313 107.476 108.800 -0.019 0.000 3.243 189 G HA2 0.306 4.266 3.960 -0.000 0.000 0.248 189 G HA3 0.306 4.266 3.960 -0.000 0.000 0.248 189 G C -0.124 174.731 174.900 -0.076 0.000 1.267 189 G CA 0.294 45.371 45.100 -0.039 0.000 0.906 189 G HN 0.037 nan 8.290 nan 0.000 0.592 190 D N 0.643 121.005 120.400 -0.064 0.000 2.088 190 D HA -0.099 4.541 4.640 -0.000 0.000 0.191 190 D C 0.598 176.836 176.300 -0.103 0.000 0.992 190 D CA 1.661 55.620 54.000 -0.069 0.000 0.831 190 D CB 0.088 40.865 40.800 -0.038 0.000 0.973 190 D HN 0.532 nan 8.370 nan 0.000 0.447 191 D N -0.079 120.263 120.400 -0.098 0.000 2.957 191 D HA 0.241 4.881 4.640 -0.000 0.000 0.352 191 D C -0.069 176.133 176.300 -0.165 0.000 1.352 191 D CA -0.361 53.560 54.000 -0.133 0.000 0.831 191 D CB 0.251 41.013 40.800 -0.063 0.000 1.147 191 D HN 0.071 nan 8.370 nan 0.000 0.467 192 L N -0.203 120.912 121.223 -0.179 0.000 2.322 192 L HA 0.822 5.162 4.340 -0.000 0.000 0.252 192 L C -1.727 175.052 176.870 -0.152 0.000 1.055 192 L CA -0.939 53.809 54.840 -0.153 0.000 0.849 192 L CB 2.484 44.490 42.059 -0.088 0.000 1.446 192 L HN -0.046 nan 8.230 nan 0.000 0.416 193 V N 1.421 121.248 119.914 -0.144 0.000 3.002 193 V HA 0.690 4.810 4.120 -0.000 0.000 0.259 193 V C -2.054 173.926 176.094 -0.190 0.000 1.748 193 V CA -0.325 61.896 62.300 -0.132 0.000 0.954 193 V CB 2.184 33.904 31.823 -0.171 0.000 1.323 193 V HN 0.653 nan 8.190 nan 0.000 0.458 194 V N 5.293 125.101 119.914 -0.176 0.000 3.012 194 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 194 V C -0.677 175.322 176.094 -0.157 0.000 1.166 194 V CA -0.560 61.638 62.300 -0.171 0.000 0.974 194 V CB 2.220 33.986 31.823 -0.094 0.000 1.040 194 V HN 0.858 nan 8.190 nan 0.000 0.428 195 V N 1.205 121.011 119.914 -0.180 0.000 2.960 195 V HA 1.079 5.199 4.120 -0.000 0.000 0.315 195 V C 0.469 176.569 176.094 0.011 0.000 1.087 195 V CA 0.057 62.290 62.300 -0.113 0.000 0.982 195 V CB 1.831 33.483 31.823 -0.286 0.000 1.039 195 V HN 1.209 nan 8.190 nan 0.000 0.437 196 G N 0.000 108.860 108.800 0.101 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 45.190 45.100 0.150 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925