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 2ges_1_A DATA FIRST_RESID 5 DATA SEQUENCE SEPSPYVEFD RRQWRALRMS TPLALTEEEL VGLRGLGEQI DLLEVEEVYL DATA SEQUENCE PLARLIHLQV AARQRLFAAT AEFLGEPQQN PDRPVPFIIG VAGSVAVGKS DATA SEQUENCE TTARVLQALL ARWDHHPRVD LVTTDGFLYP NAELQRRNLM HRKGFPESYN DATA SEQUENCE RRALMRFVTS VKSGSDYAXA PVYSHLHYDI IPGAEQVVRH PDILILEGLN DATA SEQUENCE VLQTGPTLMV SDLFDFSLYV DARIEDIEQW YVSRFLAMRT TAFADPESHF DATA SEQUENCE HHYAAFSDSQ AVVAAREIWR TINRPNLVEN ILPTRPRATL VLRKDADHSI DATA SEQUENCE NRLRLRKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.007 0.000 1.055 5 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 5 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 6 E N 2.916 123.112 120.200 -0.007 0.000 2.103 6 E HA 0.591 4.941 4.350 0.000 0.000 0.254 6 E C -2.527 174.069 176.600 -0.007 0.000 0.940 6 E CA -1.418 54.978 56.400 -0.006 0.000 0.771 6 E CB 0.229 29.926 29.700 -0.004 0.000 1.153 6 E HN 0.362 nan 8.360 nan 0.000 0.428 7 P HA 0.083 nan 4.420 nan 0.000 0.266 7 P C -1.069 176.221 177.300 -0.017 0.000 1.193 7 P CA -0.092 62.999 63.100 -0.015 0.000 0.770 7 P CB 0.984 32.672 31.700 -0.019 0.000 0.836 8 S N 1.440 117.128 115.700 -0.020 0.000 2.564 8 S HA 0.547 5.017 4.470 0.000 0.000 0.274 8 S C -2.151 172.403 174.600 -0.077 0.000 1.124 8 S CA -1.291 56.894 58.200 -0.026 0.000 0.869 8 S CB 1.142 64.360 63.200 0.031 0.000 1.105 8 S HN 0.156 nan 8.310 nan 0.000 0.472 9 P HA 0.177 nan 4.420 nan 0.000 0.227 9 P C -0.779 176.342 177.300 -0.298 0.000 1.161 9 P CA 0.711 63.623 63.100 -0.313 0.000 0.788 9 P CB 0.016 31.398 31.700 -0.530 0.000 0.822 10 Y N -1.327 118.965 120.300 -0.014 0.000 2.403 10 Y HA 0.469 5.019 4.550 0.000 0.000 0.323 10 Y C 0.333 176.219 175.900 -0.024 0.000 1.226 10 Y CA -1.235 56.859 58.100 -0.011 0.000 1.235 10 Y CB 1.249 39.694 38.460 -0.026 0.000 1.248 10 Y HN -0.474 nan 8.280 nan 0.000 0.489 11 V N 1.861 121.879 119.914 0.174 0.000 2.569 11 V HA 0.258 4.378 4.120 0.000 0.000 0.301 11 V C -0.735 175.300 176.094 -0.099 0.000 1.044 11 V CA -1.135 61.150 62.300 -0.025 0.000 0.874 11 V CB 1.635 33.451 31.823 -0.011 0.000 1.002 11 V HN 0.734 nan 8.190 nan 0.000 0.424 12 E N 3.808 123.867 120.200 -0.235 0.000 2.179 12 E HA 0.652 5.002 4.350 0.000 0.000 0.275 12 E C -1.632 174.777 176.600 -0.318 0.000 0.945 12 E CA -0.395 55.905 56.400 -0.166 0.000 0.792 12 E CB 2.414 32.055 29.700 -0.098 0.000 1.125 12 E HN 0.493 nan 8.360 nan 0.000 0.397 13 F N 0.738 120.715 119.950 0.045 0.000 2.551 13 F HA 0.207 4.734 4.527 0.000 0.000 0.316 13 F C 0.238 176.063 175.800 0.042 0.000 1.089 13 F CA -1.009 57.047 58.000 0.095 0.000 0.915 13 F CB 1.751 40.893 39.000 0.237 0.000 1.186 13 F HN 0.363 nan 8.300 nan 0.000 0.456 14 D N 0.888 121.447 120.400 0.265 0.000 2.294 14 D HA 0.269 4.909 4.640 0.000 0.000 0.250 14 D C 1.321 177.744 176.300 0.205 0.000 1.058 14 D CA -0.395 53.701 54.000 0.160 0.000 0.950 14 D CB 1.273 42.142 40.800 0.116 0.000 1.158 14 D HN 0.568 nan 8.370 nan 0.000 0.453 15 R N 1.589 122.168 120.500 0.131 0.000 2.119 15 R HA -0.207 4.134 4.340 0.000 0.000 0.246 15 R C 1.841 178.256 176.300 0.192 0.000 1.146 15 R CA 1.603 57.792 56.100 0.149 0.000 0.962 15 R CB 0.007 30.362 30.300 0.092 0.000 0.863 15 R HN 0.497 nan 8.270 nan 0.000 0.442 16 R N -0.463 120.125 120.500 0.147 0.000 2.159 16 R HA -0.158 4.182 4.340 0.000 0.000 0.237 16 R C 2.224 178.613 176.300 0.149 0.000 1.131 16 R CA 1.693 57.869 56.100 0.127 0.000 0.982 16 R CB -0.064 30.294 30.300 0.096 0.000 0.868 16 R HN 0.285 nan 8.270 nan 0.000 0.453 17 Q N -1.019 118.909 119.800 0.213 0.000 2.259 17 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 17 Q C 1.447 177.592 176.000 0.243 0.000 0.938 17 Q CA 0.744 56.694 55.803 0.245 0.000 0.872 17 Q CB -0.164 28.779 28.738 0.341 0.000 0.971 17 Q HN 0.415 nan 8.270 nan 0.000 0.494 18 W N 2.648 123.973 121.300 0.042 0.000 2.363 18 W HA -0.196 4.464 4.660 0.000 0.000 0.296 18 W C 1.573 178.027 176.519 -0.110 0.000 1.212 18 W CA 1.872 59.111 57.345 -0.176 0.000 1.260 18 W CB -0.059 29.287 29.460 -0.189 0.000 1.131 18 W HN 0.188 nan 8.180 nan 0.000 0.530 19 R N 1.256 121.830 120.500 0.123 0.000 2.159 19 R HA -0.155 4.185 4.340 0.000 0.000 0.237 19 R C 1.861 178.116 176.300 -0.074 0.000 1.131 19 R CA 1.863 57.981 56.100 0.030 0.000 0.982 19 R CB -1.215 29.140 30.300 0.091 0.000 0.868 19 R HN 0.086 nan 8.270 nan 0.000 0.453 20 A N 1.560 124.341 122.820 -0.064 0.000 2.121 20 A HA 0.059 4.380 4.320 0.000 0.000 0.218 20 A C 2.116 179.616 177.584 -0.140 0.000 1.154 20 A CA 0.585 52.580 52.037 -0.069 0.000 0.679 20 A CB -0.241 18.749 19.000 -0.017 0.000 0.795 20 A HN 0.339 nan 8.150 nan 0.000 0.458 21 L N -0.750 120.305 121.223 -0.281 0.000 2.627 21 L HA 0.046 4.386 4.340 0.000 0.000 0.233 21 L C 2.332 179.026 176.870 -0.293 0.000 1.144 21 L CA 0.287 54.919 54.840 -0.346 0.000 0.892 21 L CB -0.397 41.289 42.059 -0.622 0.000 1.039 21 L HN 0.491 nan 8.230 nan 0.000 0.442 22 R N 0.351 120.722 120.500 -0.214 0.000 2.092 22 R HA -0.119 4.222 4.340 0.000 0.000 0.231 22 R C 1.102 177.352 176.300 -0.084 0.000 1.119 22 R CA 0.758 56.782 56.100 -0.128 0.000 0.970 22 R CB 0.195 30.450 30.300 -0.075 0.000 0.864 22 R HN 0.095 nan 8.270 nan 0.000 0.440 23 M N -1.466 118.086 119.600 -0.080 0.000 7.319 23 M HA -0.274 4.206 4.480 0.000 0.000 0.305 23 M C 1.201 177.469 176.300 -0.054 0.000 0.480 23 M CA 2.228 57.492 55.300 -0.060 0.000 1.311 23 M CB -2.000 30.567 32.600 -0.054 0.000 0.421 23 M HN 0.238 nan 8.290 nan 0.000 0.680 24 S N -0.389 115.276 115.700 -0.058 0.000 2.524 24 S HA 0.096 4.566 4.470 0.000 0.000 0.216 24 S C 0.314 174.855 174.600 -0.098 0.000 0.987 24 S CA 0.550 58.708 58.200 -0.070 0.000 0.909 24 S CB -0.144 63.012 63.200 -0.073 0.000 0.781 24 S HN 0.661 nan 8.310 nan 0.000 0.521 25 T N 5.254 119.749 114.554 -0.099 0.000 2.656 25 T HA 0.036 4.387 4.350 0.000 0.000 0.258 25 T C -2.434 172.181 174.700 -0.142 0.000 1.020 25 T CA -0.270 61.740 62.100 -0.150 0.000 1.191 25 T CB -0.124 68.715 68.868 -0.050 0.000 1.004 25 T HN 0.146 nan 8.240 nan 0.000 0.498 26 P HA 0.244 nan 4.420 nan 0.000 0.275 26 P C -0.568 176.668 177.300 -0.107 0.000 1.227 26 P CA -0.812 62.196 63.100 -0.153 0.000 0.781 26 P CB 0.478 32.060 31.700 -0.196 0.000 0.906 27 L N 2.939 124.127 121.223 -0.059 0.000 2.268 27 L HA 0.509 4.850 4.340 0.000 0.000 0.289 27 L C 0.354 177.206 176.870 -0.030 0.000 1.064 27 L CA -0.112 54.713 54.840 -0.024 0.000 0.824 27 L CB -0.236 41.818 42.059 -0.008 0.000 1.202 27 L HN 0.438 nan 8.230 nan 0.000 0.433 28 A N 5.738 128.546 122.820 -0.021 0.000 2.842 28 A HA 0.523 4.843 4.320 0.000 0.000 0.298 28 A C -0.535 177.048 177.584 -0.001 0.000 1.293 28 A CA -0.249 51.777 52.037 -0.018 0.000 0.959 28 A CB -0.408 18.578 19.000 -0.024 0.000 1.119 28 A HN 0.547 nan 8.150 nan 0.000 0.564 29 L N 0.598 121.819 121.223 -0.002 0.000 2.436 29 L HA 0.541 4.881 4.340 0.000 0.000 0.268 29 L C 0.277 177.140 176.870 -0.011 0.000 0.974 29 L CA 0.117 54.953 54.840 -0.005 0.000 0.826 29 L CB 2.172 44.226 42.059 -0.008 0.000 1.291 29 L HN 0.305 nan 8.230 nan 0.000 0.406 30 T N -0.464 114.082 114.554 -0.013 0.000 2.918 30 T HA 0.321 4.671 4.350 0.000 0.000 0.283 30 T C 0.954 175.642 174.700 -0.019 0.000 1.001 30 T CA -0.401 61.690 62.100 -0.015 0.000 1.041 30 T CB 1.052 69.912 68.868 -0.013 0.000 1.028 30 T HN 0.662 nan 8.240 nan 0.000 0.511 31 E N 1.095 121.284 120.200 -0.018 0.000 2.265 31 E HA -0.185 4.165 4.350 0.000 0.000 0.196 31 E C 1.297 177.881 176.600 -0.026 0.000 0.996 31 E CA 0.968 57.354 56.400 -0.022 0.000 0.832 31 E CB -0.200 29.489 29.700 -0.018 0.000 0.756 31 E HN 0.774 nan 8.360 nan 0.000 0.491 32 E N 1.627 121.814 120.200 -0.022 0.000 2.046 32 E HA -0.120 4.230 4.350 0.000 0.000 0.190 32 E C 2.017 178.602 176.600 -0.025 0.000 0.982 32 E CA 0.870 57.256 56.400 -0.022 0.000 0.800 32 E CB -0.219 29.470 29.700 -0.017 0.000 0.756 32 E HN 0.515 nan 8.360 nan 0.000 0.449 33 E N 0.907 121.093 120.200 -0.024 0.000 2.110 33 E HA -0.152 4.198 4.350 0.000 0.000 0.193 33 E C 2.141 178.719 176.600 -0.037 0.000 0.988 33 E CA 0.451 56.836 56.400 -0.026 0.000 0.804 33 E CB -0.138 29.550 29.700 -0.020 0.000 0.745 33 E HN 0.013 nan 8.360 nan 0.000 0.458 34 L N 0.871 122.067 121.223 -0.044 0.000 2.083 34 L HA -0.151 4.190 4.340 0.000 0.000 0.209 34 L C 2.182 179.015 176.870 -0.063 0.000 1.083 34 L CA 1.279 56.082 54.840 -0.062 0.000 0.752 34 L CB -0.296 41.725 42.059 -0.062 0.000 0.899 34 L HN -0.052 nan 8.230 nan 0.000 0.433 35 V N -0.032 119.851 119.914 -0.051 0.000 2.332 35 V HA -0.237 3.883 4.120 0.000 0.000 0.248 35 V C 2.502 178.565 176.094 -0.052 0.000 1.055 35 V CA 1.906 64.175 62.300 -0.052 0.000 1.038 35 V CB -1.336 30.462 31.823 -0.042 0.000 0.651 35 V HN 0.640 nan 8.190 nan 0.000 0.450 36 G N -1.108 107.666 108.800 -0.043 0.000 2.534 36 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 36 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 36 G C 1.291 176.165 174.900 -0.043 0.000 1.128 36 G CA 0.314 45.391 45.100 -0.039 0.000 0.784 36 G HN 0.395 nan 8.290 nan 0.000 0.542 37 L N -0.288 120.903 121.223 -0.053 0.000 2.416 37 L HA 0.321 4.661 4.340 0.000 0.000 0.216 37 L C 1.580 178.406 176.870 -0.073 0.000 1.098 37 L CA 0.038 54.843 54.840 -0.059 0.000 0.840 37 L CB -0.453 41.563 42.059 -0.070 0.000 0.981 37 L HN 0.114 nan 8.230 nan 0.000 0.462 38 R N 0.423 120.873 120.500 -0.083 0.000 2.449 38 R HA 0.316 4.656 4.340 0.000 0.000 0.296 38 R C 0.298 176.537 176.300 -0.100 0.000 1.047 38 R CA 0.194 56.234 56.100 -0.100 0.000 1.018 38 R CB 0.404 30.641 30.300 -0.105 0.000 0.962 38 R HN 0.219 nan 8.270 nan 0.000 0.428 39 G N 3.106 111.839 108.800 -0.113 0.000 2.537 39 G HA2 0.205 4.165 3.960 0.000 0.000 0.273 39 G HA3 0.205 4.165 3.960 0.000 0.000 0.273 39 G C -0.741 174.072 174.900 -0.144 0.000 1.189 39 G CA -0.833 44.199 45.100 -0.114 0.000 0.881 39 G HN 0.559 nan 8.290 nan 0.000 0.535 40 L N 1.261 122.403 121.223 -0.135 0.000 2.615 40 L HA 0.380 4.720 4.340 0.000 0.000 0.271 40 L C 1.472 178.230 176.870 -0.186 0.000 1.183 40 L CA 2.033 56.783 54.840 -0.150 0.000 0.933 40 L CB 0.156 42.130 42.059 -0.143 0.000 1.199 40 L HN 1.287 nan 8.230 nan 0.000 0.487 41 G N 2.426 111.091 108.800 -0.226 0.000 2.213 41 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 41 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 41 G C 0.274 174.810 174.900 -0.608 0.000 0.991 41 G CA -0.025 44.881 45.100 -0.324 0.000 0.629 41 G HN 0.560 nan 8.290 nan 0.000 0.517 42 E N 0.358 120.268 120.200 -0.483 0.000 2.366 42 E HA 0.413 4.764 4.350 0.000 0.000 0.266 42 E C 0.736 177.099 176.600 -0.395 0.000 1.051 42 E CA -0.177 55.902 56.400 -0.534 0.000 0.884 42 E CB 0.910 30.428 29.700 -0.305 0.000 1.006 42 E HN 0.337 nan 8.360 nan 0.000 0.417 43 Q N 1.119 120.711 119.800 -0.348 0.000 2.194 43 Q HA 0.238 4.578 4.340 0.000 0.000 0.214 43 Q C 0.587 176.534 176.000 -0.088 0.000 0.838 43 Q CA -0.443 55.256 55.803 -0.174 0.000 0.972 43 Q CB 0.494 29.169 28.738 -0.105 0.000 1.131 43 Q HN 0.585 nan 8.270 nan 0.000 0.498 44 I N 3.562 124.080 120.570 -0.086 0.000 2.821 44 I HA -0.163 4.007 4.170 0.000 0.000 0.294 44 I C -0.238 175.856 176.117 -0.038 0.000 1.210 44 I CA 0.311 61.591 61.300 -0.034 0.000 1.430 44 I CB 0.336 38.309 38.000 -0.044 0.000 1.356 44 I HN 0.094 nan 8.210 nan 0.000 0.563 45 D N 5.623 126.019 120.400 -0.007 0.000 2.621 45 D HA 0.138 4.778 4.640 0.000 0.000 0.255 45 D C 0.510 176.812 176.300 0.002 0.000 1.122 45 D CA -0.697 53.297 54.000 -0.010 0.000 1.096 45 D CB 0.667 41.466 40.800 -0.001 0.000 1.282 45 D HN 0.349 nan 8.370 nan 0.000 0.619 46 L N -0.508 120.716 121.223 0.001 0.000 2.201 46 L HA 0.048 4.388 4.340 0.000 0.000 0.212 46 L C 1.943 178.834 176.870 0.035 0.000 1.105 46 L CA 1.057 55.902 54.840 0.009 0.000 0.775 46 L CB -0.908 41.152 42.059 0.002 0.000 0.913 46 L HN 0.567 nan 8.230 nan 0.000 0.440 47 L N -0.453 120.794 121.223 0.040 0.000 2.056 47 L HA -0.190 4.150 4.340 0.000 0.000 0.207 47 L C 2.465 179.389 176.870 0.089 0.000 1.078 47 L CA 1.916 56.789 54.840 0.055 0.000 0.749 47 L CB -0.593 41.493 42.059 0.046 0.000 0.901 47 L HN 0.442 nan 8.230 nan 0.000 0.433 48 E N -1.125 119.135 120.200 0.100 0.000 2.110 48 E HA -0.178 4.172 4.350 0.000 0.000 0.193 48 E C 2.043 178.798 176.600 0.258 0.000 0.988 48 E CA 1.482 57.977 56.400 0.159 0.000 0.804 48 E CB -0.045 29.747 29.700 0.153 0.000 0.745 48 E HN 0.365 nan 8.360 nan 0.000 0.458 49 V N 1.032 121.064 119.914 0.196 0.000 2.343 49 V HA -0.252 3.868 4.120 0.000 0.000 0.247 49 V C 2.305 178.538 176.094 0.232 0.000 1.051 49 V CA 2.241 64.669 62.300 0.214 0.000 1.036 49 V CB -0.502 31.340 31.823 0.031 0.000 0.654 49 V HN 0.337 nan 8.190 nan 0.000 0.451 50 E N -0.275 120.013 120.200 0.147 0.000 2.047 50 E HA -0.202 4.148 4.350 0.000 0.000 0.191 50 E C 2.253 178.931 176.600 0.130 0.000 0.987 50 E CA 1.367 57.837 56.400 0.116 0.000 0.799 50 E CB 0.007 29.750 29.700 0.072 0.000 0.752 50 E HN 0.694 nan 8.360 nan 0.000 0.449 51 E N -0.534 119.754 120.200 0.146 0.000 2.230 51 E HA -0.064 4.286 4.350 0.000 0.000 0.192 51 E C 1.820 178.579 176.600 0.265 0.000 0.987 51 E CA 0.562 57.057 56.400 0.159 0.000 0.841 51 E CB 0.649 30.432 29.700 0.138 0.000 0.783 51 E HN 0.106 nan 8.360 nan 0.000 0.481 52 V N -0.419 119.657 119.914 0.270 0.000 2.743 52 V HA -0.072 4.048 4.120 0.000 0.000 0.237 52 V C 1.514 177.764 176.094 0.260 0.000 1.113 52 V CA 0.738 63.202 62.300 0.274 0.000 1.141 52 V CB -0.361 31.463 31.823 0.001 0.000 0.873 52 V HN 0.139 nan 8.190 nan 0.000 0.486 53 Y N 0.367 120.793 120.300 0.210 0.000 2.263 53 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 53 Y C 2.305 178.307 175.900 0.170 0.000 1.130 53 Y CA 1.178 59.385 58.100 0.179 0.000 1.179 53 Y CB -0.338 38.190 38.460 0.114 0.000 0.998 53 Y HN 0.091 nan 8.280 nan 0.000 0.532 54 L N -0.102 121.293 121.223 0.286 0.000 2.042 54 L HA -0.181 4.159 4.340 0.000 0.000 0.210 54 L C -0.562 176.390 176.870 0.136 0.000 1.076 54 L CA 1.421 56.382 54.840 0.202 0.000 0.749 54 L CB -1.685 40.452 42.059 0.129 0.000 0.893 54 L HN 0.203 nan 8.230 nan 0.000 0.432 55 P HA -0.145 nan 4.420 nan 0.000 0.221 55 P C 1.641 178.897 177.300 -0.073 0.000 1.150 55 P CA 0.783 63.767 63.100 -0.193 0.000 0.800 55 P CB 0.101 31.392 31.700 -0.681 0.000 0.787 56 L N 0.105 121.434 121.223 0.177 0.000 2.056 56 L HA -0.033 4.307 4.340 0.000 0.000 0.207 56 L C 2.174 179.068 176.870 0.039 0.000 1.078 56 L CA 1.974 56.949 54.840 0.226 0.000 0.749 56 L CB -1.609 40.596 42.059 0.245 0.000 0.901 56 L HN -0.118 nan 8.230 nan 0.000 0.433 57 A N -0.200 122.666 122.820 0.076 0.000 1.933 57 A HA -0.246 4.075 4.320 0.000 0.000 0.218 57 A C 2.543 180.050 177.584 -0.128 0.000 1.175 57 A CA 1.762 53.781 52.037 -0.030 0.000 0.628 57 A CB -0.654 18.462 19.000 0.193 0.000 0.814 57 A HN 0.555 nan 8.150 nan 0.000 0.444 58 R N -0.643 119.910 120.500 0.088 0.000 2.075 58 R HA -0.107 4.233 4.340 0.000 0.000 0.232 58 R C 2.041 178.314 176.300 -0.046 0.000 1.126 58 R CA 1.633 57.809 56.100 0.127 0.000 0.963 58 R CB -0.454 29.936 30.300 0.150 0.000 0.858 58 R HN 0.417 nan 8.270 nan 0.000 0.435 59 L N 1.182 122.352 121.223 -0.089 0.000 2.012 59 L HA -0.129 4.211 4.340 0.000 0.000 0.210 59 L C 2.020 178.766 176.870 -0.207 0.000 1.073 59 L CA 1.746 56.531 54.840 -0.091 0.000 0.748 59 L CB -0.454 41.605 42.059 0.000 0.000 0.891 59 L HN 0.285 nan 8.230 nan 0.000 0.431 60 I N -0.899 119.437 120.570 -0.390 0.000 2.127 60 I HA -0.339 3.832 4.170 0.000 0.000 0.241 60 I C 2.519 178.245 176.117 -0.653 0.000 1.075 60 I CA 1.439 62.354 61.300 -0.642 0.000 1.334 60 I CB -0.701 36.844 38.000 -0.758 0.000 1.040 60 I HN 0.400 nan 8.210 nan 0.000 0.405 61 H N 0.570 119.295 119.070 -0.575 0.000 2.421 61 H HA -0.086 4.470 4.556 0.000 0.000 0.298 61 H C 2.369 177.488 175.328 -0.348 0.000 1.087 61 H CA 1.281 56.984 56.048 -0.575 0.000 1.330 61 H CB -0.108 29.126 29.762 -0.880 0.000 1.388 61 H HN 0.347 nan 8.280 nan 0.000 0.526 62 L N 0.260 121.404 121.223 -0.130 0.000 2.056 62 L HA -0.188 4.152 4.340 0.000 0.000 0.207 62 L C 2.598 179.417 176.870 -0.085 0.000 1.078 62 L CA 1.118 55.918 54.840 -0.067 0.000 0.749 62 L CB -0.260 41.782 42.059 -0.028 0.000 0.901 62 L HN 0.249 nan 8.230 nan 0.000 0.433 63 Q N -0.861 118.859 119.800 -0.133 0.000 2.172 63 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 63 Q C 2.360 178.283 176.000 -0.128 0.000 0.964 63 Q CA 1.006 56.774 55.803 -0.057 0.000 0.855 63 Q CB 0.043 28.816 28.738 0.059 0.000 0.918 63 Q HN 0.341 nan 8.270 nan 0.000 0.444 64 V N 1.183 120.806 119.914 -0.485 0.000 2.252 64 V HA -0.345 3.775 4.120 0.000 0.000 0.249 64 V C 2.329 178.366 176.094 -0.096 0.000 1.056 64 V CA 2.100 64.070 62.300 -0.550 0.000 1.022 64 V CB -0.997 30.440 31.823 -0.644 0.000 0.641 64 V HN 0.415 nan 8.190 nan 0.000 0.445 65 A N -0.219 122.552 122.820 -0.081 0.000 1.883 65 A HA -0.178 4.142 4.320 0.000 0.000 0.217 65 A C 2.408 180.010 177.584 0.030 0.000 1.186 65 A CA 2.415 54.444 52.037 -0.014 0.000 0.624 65 A CB -0.898 18.079 19.000 -0.038 0.000 0.822 65 A HN 0.623 nan 8.150 nan 0.000 0.444 66 A N -0.490 122.347 122.820 0.028 0.000 1.930 66 A HA -0.119 4.202 4.320 0.000 0.000 0.217 66 A C 2.159 179.784 177.584 0.068 0.000 1.175 66 A CA 2.035 54.097 52.037 0.042 0.000 0.627 66 A CB -0.416 18.607 19.000 0.037 0.000 0.815 66 A HN 0.472 nan 8.150 nan 0.000 0.443 67 R N -0.247 120.337 120.500 0.139 0.000 2.120 67 R HA -0.125 4.215 4.340 0.000 0.000 0.234 67 R C 2.041 178.452 176.300 0.185 0.000 1.123 67 R CA 1.925 58.131 56.100 0.177 0.000 0.975 67 R CB -0.617 29.956 30.300 0.455 0.000 0.866 67 R HN 0.535 nan 8.270 nan 0.000 0.446 68 Q N -0.141 119.803 119.800 0.240 0.000 2.124 68 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 68 Q C 1.957 178.061 176.000 0.173 0.000 0.977 68 Q CA 1.835 57.802 55.803 0.273 0.000 0.850 68 Q CB 0.029 28.879 28.738 0.187 0.000 0.901 68 Q HN 0.315 nan 8.270 nan 0.000 0.429 69 R N -0.577 119.974 120.500 0.085 0.000 2.120 69 R HA -0.140 4.200 4.340 0.000 0.000 0.234 69 R C 2.008 178.309 176.300 0.002 0.000 1.123 69 R CA 0.970 57.097 56.100 0.045 0.000 0.975 69 R CB -0.363 29.951 30.300 0.023 0.000 0.866 69 R HN 0.195 nan 8.270 nan 0.000 0.446 70 L N 0.092 121.266 121.223 -0.082 0.000 2.017 70 L HA -0.091 4.249 4.340 0.000 0.000 0.208 70 L C 1.738 178.475 176.870 -0.221 0.000 1.073 70 L CA 1.700 56.412 54.840 -0.213 0.000 0.745 70 L CB -0.469 41.360 42.059 -0.384 0.000 0.894 70 L HN 0.028 nan 8.230 nan 0.000 0.432 71 F N -0.549 119.427 119.950 0.044 0.000 2.186 71 F HA -0.141 4.387 4.527 0.001 0.000 0.299 71 F C 2.469 178.296 175.800 0.045 0.000 1.090 71 F CA 0.946 58.971 58.000 0.041 0.000 1.307 71 F CB -0.801 38.226 39.000 0.044 0.000 1.019 71 F HN 0.176 nan 8.300 nan 0.000 0.489 72 A N 0.268 123.208 122.820 0.199 0.000 1.933 72 A HA -0.125 4.195 4.320 0.000 0.000 0.218 72 A C 2.388 180.033 177.584 0.103 0.000 1.175 72 A CA 1.676 53.793 52.037 0.134 0.000 0.628 72 A CB -1.184 17.877 19.000 0.102 0.000 0.814 72 A HN 0.323 nan 8.150 nan 0.000 0.444 73 A N -0.918 121.946 122.820 0.072 0.000 1.877 73 A HA -0.104 4.216 4.320 0.000 0.000 0.216 73 A C 2.309 179.956 177.584 0.106 0.000 1.186 73 A CA 2.322 54.396 52.037 0.062 0.000 0.620 73 A CB -1.309 17.698 19.000 0.012 0.000 0.822 73 A HN 0.427 nan 8.150 nan 0.000 0.443 74 T N 0.292 114.910 114.554 0.106 0.000 2.788 74 T HA -0.005 4.345 4.350 0.000 0.000 0.268 74 T C 2.189 177.013 174.700 0.207 0.000 1.044 74 T CA 1.501 63.697 62.100 0.160 0.000 1.139 74 T CB -0.424 68.533 68.868 0.148 0.000 0.867 74 T HN 0.600 nan 8.240 nan 0.000 0.454 75 A N 1.483 124.398 122.820 0.159 0.000 1.902 75 A HA -0.139 4.181 4.320 0.000 0.000 0.217 75 A C 2.206 179.850 177.584 0.101 0.000 1.181 75 A CA 1.906 54.015 52.037 0.120 0.000 0.623 75 A CB -0.634 18.427 19.000 0.102 0.000 0.818 75 A HN 0.626 nan 8.150 nan 0.000 0.443 76 E N -1.395 118.871 120.200 0.109 0.000 2.153 76 E HA -0.208 4.142 4.350 0.000 0.000 0.194 76 E C 1.708 178.371 176.600 0.106 0.000 0.988 76 E CA 1.316 57.769 56.400 0.088 0.000 0.811 76 E CB -0.262 29.489 29.700 0.086 0.000 0.746 76 E HN 0.604 nan 8.360 nan 0.000 0.466 77 F N 1.115 121.076 119.950 0.018 0.000 2.113 77 F HA -0.059 4.468 4.527 0.000 0.000 0.297 77 F C 1.739 177.547 175.800 0.013 0.000 1.103 77 F CA 1.220 59.228 58.000 0.013 0.000 1.248 77 F CB -0.154 38.853 39.000 0.012 0.000 0.999 77 F HN -0.013 nan 8.300 nan 0.000 0.475 78 L N 0.172 121.327 121.223 -0.113 0.000 2.465 78 L HA 0.104 4.444 4.340 0.000 0.000 0.224 78 L C 1.736 178.509 176.870 -0.163 0.000 1.145 78 L CA 0.778 55.495 54.840 -0.205 0.000 0.834 78 L CB -1.201 40.856 42.059 -0.004 0.000 0.944 78 L HN 0.482 nan 8.230 nan 0.000 0.451 79 G N 0.568 109.305 108.800 -0.105 0.000 2.176 79 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 79 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 79 G C 0.029 174.906 174.900 -0.038 0.000 1.024 79 G CA -0.107 44.951 45.100 -0.071 0.000 0.755 79 G HN 0.464 nan 8.290 nan 0.000 0.507 80 E N 0.698 120.888 120.200 -0.016 0.000 2.289 80 E HA 0.328 4.678 4.350 0.000 0.000 0.278 80 E C -2.139 174.464 176.600 0.004 0.000 1.032 80 E CA -1.649 54.749 56.400 -0.004 0.000 0.854 80 E CB 0.756 30.461 29.700 0.008 0.000 1.046 80 E HN 0.162 nan 8.360 nan 0.000 0.409 81 P HA -0.071 nan 4.420 nan 0.000 0.263 81 P C -0.425 176.880 177.300 0.009 0.000 1.195 81 P CA 0.270 63.371 63.100 0.003 0.000 0.762 81 P CB 0.193 31.893 31.700 -0.001 0.000 0.799 82 Q N 0.654 120.461 119.800 0.013 0.000 2.412 82 Q HA 0.290 4.630 4.340 0.000 0.000 0.298 82 Q C 0.557 176.563 176.000 0.010 0.000 0.938 82 Q CA -0.539 55.274 55.803 0.016 0.000 0.968 82 Q CB -0.345 28.407 28.738 0.023 0.000 1.187 82 Q HN 0.487 nan 8.270 nan 0.000 0.421 83 Q N 0.653 120.456 119.800 0.005 0.000 2.471 83 Q HA 0.438 4.778 4.340 0.000 0.000 0.223 83 Q C 0.729 176.728 176.000 -0.002 0.000 1.045 83 Q CA 0.654 56.458 55.803 0.002 0.000 0.956 83 Q CB -0.523 28.215 28.738 0.000 0.000 1.249 83 Q HN 0.976 nan 8.270 nan 0.000 0.549 84 N N -2.555 116.144 118.700 -0.002 0.000 1.243 84 N HA 0.106 4.846 4.740 0.000 0.000 0.121 84 N C -0.396 175.111 175.510 -0.005 0.000 0.850 84 N CA 1.378 54.425 53.050 -0.005 0.000 0.883 84 N CB -2.285 36.196 38.487 -0.011 0.000 1.027 84 N HN 1.939 nan 8.380 nan 0.000 0.616 85 P HA 0.675 nan 4.420 nan 0.000 0.287 85 P C -0.007 177.285 177.300 -0.013 0.000 1.307 85 P CA 1.397 64.492 63.100 -0.009 0.000 0.777 85 P CB -0.772 30.919 31.700 -0.015 0.000 0.883 86 D N 2.411 122.810 120.400 -0.001 0.000 2.451 86 D HA 0.220 4.860 4.640 0.000 0.000 0.254 86 D C 0.384 176.683 176.300 -0.001 0.000 1.204 86 D CA 0.365 54.367 54.000 0.004 0.000 0.896 86 D CB 0.091 40.901 40.800 0.017 0.000 1.136 86 D HN 0.588 nan 8.370 nan 0.000 0.499 87 R N 2.449 122.941 120.500 -0.014 0.000 2.265 87 R HA 0.478 4.818 4.340 0.000 0.000 0.328 87 R C -2.260 174.043 176.300 0.005 0.000 0.969 87 R CA -1.183 54.903 56.100 -0.023 0.000 0.832 87 R CB 1.339 31.593 30.300 -0.078 0.000 1.139 87 R HN 0.439 nan 8.270 nan 0.000 0.457 88 P HA 0.007 nan 4.420 nan 0.000 0.269 88 P C -0.816 176.501 177.300 0.028 0.000 1.215 88 P CA -0.475 62.657 63.100 0.053 0.000 0.780 88 P CB 0.585 32.334 31.700 0.082 0.000 0.898 89 V N 4.463 124.383 119.914 0.010 0.000 2.572 89 V HA 0.120 4.240 4.120 0.000 0.000 0.291 89 V C -1.876 174.187 176.094 -0.053 0.000 1.039 89 V CA -1.191 61.041 62.300 -0.113 0.000 1.055 89 V CB 0.267 31.869 31.823 -0.368 0.000 0.969 89 V HN 0.610 nan 8.190 nan 0.000 0.482 90 P HA 0.036 nan 4.420 nan 0.000 0.267 90 P C -0.828 176.510 177.300 0.064 0.000 1.200 90 P CA 0.049 63.163 63.100 0.023 0.000 0.772 90 P CB 0.270 31.963 31.700 -0.012 0.000 0.855 91 F N 4.222 124.172 119.950 -0.000 0.000 2.404 91 F HA 0.380 4.907 4.527 0.000 0.000 0.354 91 F C -0.487 175.334 175.800 0.035 0.000 1.122 91 F CA -0.687 57.337 58.000 0.040 0.000 1.080 91 F CB 0.410 39.424 39.000 0.022 0.000 1.131 91 F HN 0.068 nan 8.300 nan 0.000 0.471 92 I N 7.920 128.379 120.570 -0.186 0.000 2.336 92 I HA 0.340 4.510 4.170 0.000 0.000 0.292 92 I C -0.169 175.865 176.117 -0.138 0.000 0.991 92 I CA -0.802 60.471 61.300 -0.045 0.000 1.227 92 I CB 1.090 39.150 38.000 0.100 0.000 1.366 92 I HN 0.507 nan 8.210 nan 0.000 0.466 93 I N 4.763 125.274 120.570 -0.098 0.000 2.378 93 I HA 0.506 4.676 4.170 0.000 0.000 0.291 93 I C 0.607 176.418 176.117 -0.510 0.000 0.992 93 I CA -0.440 60.761 61.300 -0.165 0.000 1.154 93 I CB 2.125 40.154 38.000 0.049 0.000 1.315 93 I HN 0.660 nan 8.210 nan 0.000 0.448 94 G N 5.369 113.608 108.800 -0.935 0.000 2.343 94 G HA2 0.589 4.549 3.960 0.000 0.000 0.319 94 G HA3 0.589 4.549 3.960 0.000 0.000 0.319 94 G C -0.969 173.714 174.900 -0.361 0.000 1.126 94 G CA -0.322 44.112 45.100 -1.110 0.000 0.889 94 G HN 0.342 nan 8.290 nan 0.000 0.457 95 V N 1.660 121.465 119.914 -0.182 0.000 2.376 95 V HA 0.726 4.847 4.120 0.000 0.000 0.287 95 V C 0.305 176.368 176.094 -0.051 0.000 1.015 95 V CA -0.491 61.771 62.300 -0.063 0.000 0.834 95 V CB 0.835 32.649 31.823 -0.016 0.000 1.001 95 V HN 1.123 nan 8.190 nan 0.000 0.428 96 A N 3.600 126.381 122.820 -0.065 0.000 2.387 96 A HA 1.098 5.418 4.320 0.000 0.000 0.303 96 A C 0.095 177.488 177.584 -0.317 0.000 1.145 96 A CA -0.210 51.759 52.037 -0.114 0.000 0.801 96 A CB 2.134 21.120 19.000 -0.023 0.000 1.342 96 A HN 1.688 nan 8.150 nan 0.000 0.440 97 G N -1.106 107.482 108.800 -0.353 0.000 2.339 97 G HA2 0.541 4.501 3.960 0.000 0.000 0.302 97 G HA3 0.541 4.501 3.960 0.000 0.000 0.302 97 G C -0.295 174.491 174.900 -0.189 0.000 1.425 97 G CA 0.206 45.022 45.100 -0.472 0.000 0.899 97 G HN 1.680 nan 8.290 nan 0.000 0.619 98 S N -1.457 114.179 115.700 -0.106 0.000 2.617 98 S HA 0.526 4.996 4.470 0.000 0.000 0.259 98 S C 0.968 175.617 174.600 0.081 0.000 1.301 98 S CA -0.029 58.178 58.200 0.010 0.000 0.984 98 S CB 0.880 64.134 63.200 0.091 0.000 0.954 98 S HN 1.325 nan 8.310 nan 0.000 0.572 99 V N 2.656 122.640 119.914 0.117 0.000 2.872 99 V HA 0.399 4.519 4.120 0.000 0.000 0.307 99 V C 1.482 177.742 176.094 0.277 0.000 1.072 99 V CA 0.873 63.283 62.300 0.182 0.000 1.148 99 V CB 0.042 31.972 31.823 0.179 0.000 0.954 99 V HN 1.658 nan 8.190 nan 0.000 0.490 100 A N 3.086 126.072 122.820 0.277 0.000 3.100 100 A HA -0.187 4.133 4.320 0.000 0.000 0.268 100 A C 1.417 179.228 177.584 0.379 0.000 1.227 100 A CA 1.280 53.509 52.037 0.320 0.000 0.967 100 A CB -1.916 17.351 19.000 0.446 0.000 1.066 100 A HN 1.280 nan 8.150 nan 0.000 0.787 101 V N -1.091 119.013 119.914 0.316 0.000 3.041 101 V HA 0.374 4.495 4.120 0.000 0.000 0.260 101 V C 1.861 178.095 176.094 0.234 0.000 1.105 101 V CA 2.578 65.111 62.300 0.389 0.000 1.125 101 V CB -0.026 31.933 31.823 0.227 0.000 0.730 101 V HN 2.435 nan 8.190 nan 0.000 0.479 102 G N 0.464 109.337 108.800 0.122 0.000 2.148 102 G HA2 -0.252 3.708 3.960 0.000 0.000 0.203 102 G HA3 -0.252 3.708 3.960 0.000 0.000 0.203 102 G C 0.806 175.728 174.900 0.037 0.000 0.993 102 G CA 0.453 45.574 45.100 0.035 0.000 0.661 102 G HN 0.603 nan 8.290 nan 0.000 0.518 103 K N 0.329 120.754 120.400 0.040 0.000 2.209 103 K HA 0.048 4.368 4.320 0.000 0.000 0.204 103 K C 2.197 178.817 176.600 0.033 0.000 1.048 103 K CA 1.715 58.018 56.287 0.027 0.000 0.940 103 K CB -0.280 32.217 32.500 -0.005 0.000 0.729 103 K HN 0.243 nan 8.250 nan 0.000 0.451 104 S N 1.296 117.013 115.700 0.028 0.000 2.348 104 S HA -0.134 4.337 4.470 0.000 0.000 0.221 104 S C 2.003 176.609 174.600 0.010 0.000 1.033 104 S CA 1.916 60.130 58.200 0.023 0.000 1.010 104 S CB -0.559 62.645 63.200 0.007 0.000 0.891 104 S HN 0.451 nan 8.310 nan 0.000 0.442 105 T N 2.105 116.654 114.554 -0.008 0.000 2.652 105 T HA -0.122 4.228 4.350 0.000 0.000 0.267 105 T C 2.101 176.794 174.700 -0.012 0.000 1.039 105 T CA 1.847 63.928 62.100 -0.031 0.000 1.153 105 T CB -0.899 67.934 68.868 -0.058 0.000 0.863 105 T HN 0.423 nan 8.240 nan 0.000 0.428 106 T N 1.987 116.574 114.554 0.055 0.000 2.665 106 T HA -0.149 4.202 4.350 0.000 0.000 0.268 106 T C 2.331 177.105 174.700 0.124 0.000 1.035 106 T CA 1.413 63.611 62.100 0.163 0.000 1.151 106 T CB -0.635 68.355 68.868 0.203 0.000 0.862 106 T HN 0.460 nan 8.240 nan 0.000 0.438 107 A N 1.572 124.437 122.820 0.075 0.000 1.902 107 A HA -0.125 4.195 4.320 0.000 0.000 0.217 107 A C 2.393 179.999 177.584 0.038 0.000 1.181 107 A CA 1.466 53.539 52.037 0.060 0.000 0.623 107 A CB -0.484 18.545 19.000 0.047 0.000 0.818 107 A HN 0.424 nan 8.150 nan 0.000 0.443 108 R N -0.750 119.759 120.500 0.014 0.000 2.073 108 R HA -0.077 4.263 4.340 0.000 0.000 0.234 108 R C 2.066 178.348 176.300 -0.031 0.000 1.134 108 R CA 1.462 57.559 56.100 -0.005 0.000 0.952 108 R CB -0.641 29.648 30.300 -0.017 0.000 0.850 108 R HN 0.392 nan 8.270 nan 0.000 0.433 109 V N 1.515 121.379 119.914 -0.083 0.000 2.343 109 V HA -0.229 3.891 4.120 0.000 0.000 0.247 109 V C 2.225 178.272 176.094 -0.079 0.000 1.051 109 V CA 1.482 63.681 62.300 -0.168 0.000 1.036 109 V CB -0.427 31.121 31.823 -0.457 0.000 0.654 109 V HN 0.228 nan 8.190 nan 0.000 0.451 110 L N -0.033 121.198 121.223 0.013 0.000 2.083 110 L HA -0.191 4.149 4.340 0.000 0.000 0.209 110 L C 2.500 179.396 176.870 0.044 0.000 1.083 110 L CA 2.200 57.094 54.840 0.090 0.000 0.752 110 L CB -0.747 41.393 42.059 0.135 0.000 0.899 110 L HN 0.448 nan 8.230 nan 0.000 0.433 111 Q N -0.706 119.112 119.800 0.030 0.000 2.020 111 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 111 Q C 2.156 178.179 176.000 0.037 0.000 0.982 111 Q CA 1.968 57.788 55.803 0.028 0.000 0.838 111 Q CB -0.264 28.492 28.738 0.030 0.000 0.899 111 Q HN 0.592 nan 8.270 nan 0.000 0.423 112 A N 1.145 123.982 122.820 0.029 0.000 1.873 112 A HA -0.211 4.110 4.320 0.000 0.000 0.218 112 A C 2.133 179.761 177.584 0.074 0.000 1.193 112 A CA 1.719 53.778 52.037 0.037 0.000 0.629 112 A CB -0.958 18.048 19.000 0.009 0.000 0.826 112 A HN 0.487 nan 8.150 nan 0.000 0.447 113 L N -1.317 119.957 121.223 0.084 0.000 2.046 113 L HA -0.173 4.167 4.340 0.000 0.000 0.208 113 L C 2.408 179.424 176.870 0.244 0.000 1.077 113 L CA 0.701 55.639 54.840 0.163 0.000 0.747 113 L CB -0.527 41.635 42.059 0.171 0.000 0.896 113 L HN 0.280 nan 8.230 nan 0.000 0.432 114 L N -0.161 121.144 121.223 0.136 0.000 2.201 114 L HA -0.094 4.246 4.340 0.000 0.000 0.212 114 L C 2.621 179.610 176.870 0.199 0.000 1.105 114 L CA 1.793 56.695 54.840 0.103 0.000 0.775 114 L CB -1.194 40.810 42.059 -0.092 0.000 0.913 114 L HN 0.159 nan 8.230 nan 0.000 0.440 115 A N -0.931 121.972 122.820 0.138 0.000 2.016 115 A HA -0.055 4.266 4.320 0.000 0.000 0.217 115 A C 1.726 179.389 177.584 0.132 0.000 1.162 115 A CA 0.433 52.535 52.037 0.109 0.000 0.662 115 A CB -0.271 18.776 19.000 0.079 0.000 0.812 115 A HN 0.334 nan 8.150 nan 0.000 0.450 116 R N -0.607 119.998 120.500 0.176 0.000 4.394 116 R HA 0.124 4.464 4.340 0.000 0.000 0.257 116 R C -0.807 175.575 176.300 0.136 0.000 1.727 116 R CA -0.341 55.837 56.100 0.129 0.000 1.497 116 R CB -0.016 30.340 30.300 0.094 0.000 1.406 116 R HN 0.612 nan 8.270 nan 0.000 0.745 117 W N 0.186 121.378 121.300 -0.180 0.000 2.578 117 W HA 0.097 4.757 4.660 0.000 0.000 0.353 117 W C 0.522 176.842 176.519 -0.331 0.000 1.088 117 W CA -0.588 56.616 57.345 -0.235 0.000 1.235 117 W CB 1.593 30.841 29.460 -0.354 0.000 1.362 117 W HN 0.203 nan 8.180 nan 0.000 0.592 118 D N 0.205 120.485 120.400 -0.199 0.000 2.172 118 D HA -0.256 4.385 4.640 0.000 0.000 0.196 118 D C 1.610 177.783 176.300 -0.211 0.000 0.999 118 D CA 1.983 55.846 54.000 -0.228 0.000 0.856 118 D CB -0.117 40.596 40.800 -0.144 0.000 0.934 118 D HN 0.521 nan 8.370 nan 0.000 0.453 119 H N -2.777 116.197 119.070 -0.161 0.000 2.536 119 H HA 0.248 4.804 4.556 0.000 0.000 0.276 119 H C -0.354 174.992 175.328 0.030 0.000 1.019 119 H CA -0.197 55.827 56.048 -0.041 0.000 1.159 119 H CB -0.762 29.014 29.762 0.024 0.000 1.373 119 H HN 0.067 nan 8.280 nan 0.000 0.584 120 H N -0.183 118.819 119.070 -0.113 0.000 2.514 120 H HA -0.116 4.440 4.556 0.000 0.000 0.318 120 H C -2.398 172.827 175.328 -0.173 0.000 0.994 120 H CA 0.012 55.996 56.048 -0.107 0.000 1.056 120 H CB -1.406 28.342 29.762 -0.023 0.000 1.621 120 H HN 0.579 nan 8.280 nan 0.000 0.360 121 P HA 0.134 nan 4.420 nan 0.000 0.274 121 P C -0.065 177.231 177.300 -0.006 0.000 1.231 121 P CA -0.306 62.704 63.100 -0.150 0.000 0.790 121 P CB 0.835 32.425 31.700 -0.183 0.000 0.951 122 R N 1.270 121.789 120.500 0.031 0.000 2.196 122 R HA 0.398 4.738 4.340 0.000 0.000 0.340 122 R C -0.996 175.334 176.300 0.049 0.000 1.043 122 R CA -0.642 55.491 56.100 0.054 0.000 0.883 122 R CB 0.443 30.791 30.300 0.079 0.000 1.078 122 R HN 0.247 nan 8.270 nan 0.000 0.462 123 V N 3.869 123.810 119.914 0.045 0.000 2.350 123 V HA 0.205 4.326 4.120 0.000 0.000 0.285 123 V C -0.122 176.003 176.094 0.053 0.000 1.014 123 V CA -0.771 61.554 62.300 0.042 0.000 0.831 123 V CB 1.708 33.548 31.823 0.028 0.000 1.000 123 V HN 0.650 nan 8.190 nan 0.000 0.433 124 D N 3.279 123.718 120.400 0.066 0.000 2.268 124 D HA 0.602 5.243 4.640 0.000 0.000 0.249 124 D C -0.893 175.460 176.300 0.088 0.000 1.008 124 D CA -0.403 53.645 54.000 0.079 0.000 0.939 124 D CB 3.052 43.912 40.800 0.101 0.000 1.170 124 D HN 0.350 nan 8.370 nan 0.000 0.468 125 L N 1.542 122.818 121.223 0.089 0.000 2.381 125 L HA 0.428 4.768 4.340 0.000 0.000 0.274 125 L C -1.478 175.456 176.870 0.107 0.000 0.988 125 L CA -0.608 54.286 54.840 0.089 0.000 0.824 125 L CB 1.797 43.895 42.059 0.066 0.000 1.263 125 L HN 0.088 nan 8.230 nan 0.000 0.410 126 V N 3.269 123.260 119.914 0.129 0.000 2.525 126 V HA 0.545 4.666 4.120 0.000 0.000 0.299 126 V C -0.039 176.129 176.094 0.124 0.000 1.034 126 V CA -0.423 61.956 62.300 0.131 0.000 0.863 126 V CB 2.125 34.063 31.823 0.192 0.000 0.999 126 V HN 0.867 nan 8.190 nan 0.000 0.423 127 T N -0.209 114.413 114.554 0.112 0.000 2.882 127 T HA 0.250 4.600 4.350 0.000 0.000 0.287 127 T C 1.157 175.950 174.700 0.154 0.000 0.992 127 T CA 0.220 62.395 62.100 0.126 0.000 1.076 127 T CB 1.367 70.320 68.868 0.142 0.000 0.961 127 T HN 0.854 nan 8.240 nan 0.000 0.490 128 T N -1.442 113.211 114.554 0.165 0.000 3.160 128 T HA -0.045 4.305 4.350 0.000 0.000 0.257 128 T C 1.144 176.029 174.700 0.308 0.000 1.147 128 T CA 0.619 62.868 62.100 0.249 0.000 1.064 128 T CB -0.612 68.302 68.868 0.078 0.000 0.949 128 T HN 0.755 nan 8.240 nan 0.000 0.526 129 D N 1.647 122.134 120.400 0.145 0.000 2.309 129 D HA 0.015 4.655 4.640 0.000 0.000 0.212 129 D C 2.020 178.189 176.300 -0.218 0.000 0.968 129 D CA 0.800 54.725 54.000 -0.126 0.000 0.882 129 D CB -1.046 39.543 40.800 -0.351 0.000 0.918 129 D HN 0.511 nan 8.370 nan 0.000 0.503 130 G N -1.121 107.644 108.800 -0.057 0.000 2.679 130 G HA2 -0.094 3.866 3.960 0.000 0.000 0.212 130 G HA3 -0.094 3.866 3.960 0.000 0.000 0.212 130 G C 0.576 175.231 174.900 -0.409 0.000 1.137 130 G CA -0.082 44.896 45.100 -0.203 0.000 0.787 130 G HN 0.286 nan 8.290 nan 0.000 0.534 131 F N 0.185 120.082 119.950 -0.089 0.000 2.639 131 F HA 0.451 4.978 4.527 0.001 0.000 0.302 131 F C 0.821 176.501 175.800 -0.201 0.000 1.097 131 F CA -0.629 57.311 58.000 -0.100 0.000 1.294 131 F CB 0.379 39.360 39.000 -0.031 0.000 1.027 131 F HN -0.134 nan 8.300 nan 0.000 0.550 132 L N 0.272 121.363 121.223 -0.220 0.000 2.380 132 L HA 0.129 4.469 4.340 0.000 0.000 0.273 132 L C -0.012 176.695 176.870 -0.271 0.000 1.138 132 L CA -0.473 54.080 54.840 -0.477 0.000 0.832 132 L CB 0.360 42.032 42.059 -0.645 0.000 1.124 132 L HN 0.083 nan 8.230 nan 0.000 0.454 133 Y N 3.357 123.569 120.300 -0.146 0.000 2.550 133 Y HA 0.011 4.561 4.550 0.000 0.000 0.343 133 Y C -1.674 174.174 175.900 -0.087 0.000 1.245 133 Y CA -1.297 56.756 58.100 -0.077 0.000 1.462 133 Y CB -0.110 38.317 38.460 -0.054 0.000 1.340 133 Y HN 0.436 nan 8.280 nan 0.000 0.604 134 P HA -0.025 nan 4.420 nan 0.000 0.270 134 P C 0.080 177.399 177.300 0.031 0.000 1.223 134 P CA -0.027 63.104 63.100 0.053 0.000 0.785 134 P CB 0.657 32.386 31.700 0.048 0.000 0.923 135 N N 0.929 119.625 118.700 -0.006 0.000 2.192 135 N HA -0.196 4.544 4.740 0.000 0.000 0.188 135 N C 1.644 177.159 175.510 0.008 0.000 1.013 135 N CA 1.689 54.730 53.050 -0.015 0.000 0.863 135 N CB -0.863 37.611 38.487 -0.021 0.000 0.990 135 N HN 0.411 nan 8.380 nan 0.000 0.430 136 A N 1.841 124.668 122.820 0.012 0.000 1.849 136 A HA -0.190 4.131 4.320 0.000 0.000 0.217 136 A C 2.116 179.694 177.584 -0.011 0.000 1.202 136 A CA 1.473 53.514 52.037 0.006 0.000 0.629 136 A CB -0.665 18.340 19.000 0.008 0.000 0.834 136 A HN 0.137 nan 8.150 nan 0.000 0.447 137 E N -0.668 119.521 120.200 -0.019 0.000 2.160 137 E HA -0.173 4.177 4.350 0.000 0.000 0.195 137 E C 1.952 178.487 176.600 -0.108 0.000 0.991 137 E CA 0.920 57.270 56.400 -0.084 0.000 0.810 137 E CB -0.351 29.281 29.700 -0.113 0.000 0.742 137 E HN 0.434 nan 8.360 nan 0.000 0.466 138 L N 0.566 121.764 121.223 -0.040 0.000 1.994 138 L HA -0.172 4.168 4.340 0.000 0.000 0.208 138 L C 2.469 179.329 176.870 -0.017 0.000 1.071 138 L CA 1.724 56.549 54.840 -0.026 0.000 0.745 138 L CB -0.616 41.444 42.059 0.001 0.000 0.892 138 L HN 0.106 nan 8.230 nan 0.000 0.431 139 Q N -1.116 118.687 119.800 0.004 0.000 2.472 139 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 139 Q C 2.051 178.051 176.000 0.000 0.000 0.958 139 Q CA 0.449 56.264 55.803 0.021 0.000 0.932 139 Q CB 0.116 28.875 28.738 0.036 0.000 1.007 139 Q HN 0.297 nan 8.270 nan 0.000 0.508 140 R N -0.563 119.922 120.500 -0.026 0.000 2.280 140 R HA 0.109 4.449 4.340 0.000 0.000 0.195 140 R C 0.941 177.209 176.300 -0.053 0.000 0.935 140 R CA 0.263 56.341 56.100 -0.037 0.000 1.033 140 R CB 0.426 30.696 30.300 -0.049 0.000 0.964 140 R HN 0.074 nan 8.270 nan 0.000 0.489 141 R N -0.069 120.392 120.500 -0.064 0.000 2.476 141 R HA 0.128 4.468 4.340 0.000 0.000 0.276 141 R C -0.244 176.037 176.300 -0.032 0.000 0.941 141 R CA -0.093 55.963 56.100 -0.074 0.000 1.088 141 R CB 0.313 30.530 30.300 -0.137 0.000 1.216 141 R HN 0.217 nan 8.270 nan 0.000 0.533 142 N N 1.295 119.994 118.700 -0.002 0.000 2.708 142 N HA -0.173 4.567 4.740 0.000 0.000 0.255 142 N C -0.338 175.210 175.510 0.064 0.000 1.046 142 N CA 0.393 53.472 53.050 0.049 0.000 0.715 142 N CB -0.632 37.882 38.487 0.045 0.000 0.895 142 N HN 0.309 nan 8.380 nan 0.000 0.545 143 L N 0.390 121.623 121.223 0.018 0.000 3.410 143 L HA 0.198 4.539 4.340 0.000 0.000 0.309 143 L C 1.978 178.804 176.870 -0.074 0.000 1.254 143 L CA -0.526 54.258 54.840 -0.094 0.000 1.048 143 L CB 0.028 42.036 42.059 -0.085 0.000 1.442 143 L HN 0.201 nan 8.230 nan 0.000 0.615 144 M N 0.321 119.960 119.600 0.065 0.000 2.267 144 M HA -0.179 4.301 4.480 0.000 0.000 0.263 144 M C 2.036 178.432 176.300 0.160 0.000 1.063 144 M CA 1.901 57.271 55.300 0.117 0.000 1.090 144 M CB -0.774 31.922 32.600 0.159 0.000 1.392 144 M HN 0.534 nan 8.290 nan 0.000 0.422 145 H N -2.454 116.651 119.070 0.058 0.000 2.539 145 H HA 0.221 4.777 4.556 0.000 0.000 0.269 145 H C 0.986 176.319 175.328 0.008 0.000 0.980 145 H CA 0.118 56.201 56.048 0.058 0.000 1.152 145 H CB 0.133 29.907 29.762 0.019 0.000 1.407 145 H HN 0.034 nan 8.280 nan 0.000 0.564 146 R N 0.971 121.208 120.500 -0.438 0.000 2.577 146 R HA 0.165 4.505 4.340 0.000 0.000 0.344 146 R C -0.235 176.114 176.300 0.083 0.000 1.037 146 R CA -0.322 55.526 56.100 -0.418 0.000 1.102 146 R CB 0.216 30.073 30.300 -0.738 0.000 1.313 146 R HN 0.266 nan 8.270 nan 0.000 0.561 147 K N 0.713 121.174 120.400 0.103 0.000 2.419 147 K HA 0.113 4.433 4.320 0.000 0.000 0.282 147 K C 0.745 177.447 176.600 0.169 0.000 1.056 147 K CA 1.234 57.575 56.287 0.090 0.000 1.035 147 K CB 0.134 32.691 32.500 0.094 0.000 0.921 147 K HN 0.410 nan 8.250 nan 0.000 0.472 148 G N 3.846 112.703 108.800 0.095 0.000 2.352 148 G HA2 -0.225 3.735 3.960 0.000 0.000 0.204 148 G HA3 -0.225 3.735 3.960 0.000 0.000 0.204 148 G C -0.172 174.879 174.900 0.253 0.000 1.004 148 G CA -0.556 44.642 45.100 0.163 0.000 0.648 148 G HN 0.502 nan 8.290 nan 0.000 0.491 149 F N 1.556 121.566 119.950 0.100 0.000 2.444 149 F HA 0.463 4.990 4.527 0.000 0.000 0.331 149 F C -0.420 175.504 175.800 0.207 0.000 1.167 149 F CA -1.116 56.943 58.000 0.099 0.000 1.262 149 F CB 0.686 39.696 39.000 0.017 0.000 1.196 149 F HN -0.162 nan 8.300 nan 0.000 0.583 150 P HA -0.190 nan 4.420 nan 0.000 0.217 150 P C 0.640 178.109 177.300 0.281 0.000 1.148 150 P CA 1.697 64.940 63.100 0.238 0.000 0.828 150 P CB 0.086 31.858 31.700 0.119 0.000 0.783 151 E N -0.858 119.494 120.200 0.254 0.000 2.427 151 E HA -0.071 4.280 4.350 0.000 0.000 0.196 151 E C 1.729 178.481 176.600 0.255 0.000 1.028 151 E CA 1.088 57.614 56.400 0.210 0.000 0.864 151 E CB -0.622 29.150 29.700 0.121 0.000 0.813 151 E HN 0.338 nan 8.360 nan 0.000 0.514 152 S N -0.531 115.303 115.700 0.222 0.000 2.593 152 S HA 0.018 4.488 4.470 0.000 0.000 0.217 152 S C 0.049 174.598 174.600 -0.084 0.000 0.966 152 S CA -0.203 58.056 58.200 0.098 0.000 0.914 152 S CB -0.195 62.961 63.200 -0.074 0.000 0.776 152 S HN 0.106 nan 8.310 nan 0.000 0.523 153 Y N 1.679 121.967 120.300 -0.020 0.000 2.420 153 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 153 Y C 0.464 176.106 175.900 -0.431 0.000 1.094 153 Y CA -1.603 56.363 58.100 -0.222 0.000 1.126 153 Y CB 0.631 39.028 38.460 -0.104 0.000 1.217 153 Y HN 0.025 nan 8.280 nan 0.000 0.462 154 N N 2.291 120.707 118.700 -0.472 0.000 2.895 154 N HA 0.037 4.777 4.740 0.000 0.000 0.277 154 N C 0.893 176.367 175.510 -0.059 0.000 1.185 154 N CA 0.142 52.948 53.050 -0.406 0.000 1.106 154 N CB -0.046 38.236 38.487 -0.341 0.000 1.422 154 N HN 0.620 nan 8.380 nan 0.000 0.521 155 R N 0.996 121.487 120.500 -0.015 0.000 2.154 155 R HA -0.117 4.223 4.340 0.000 0.000 0.248 155 R C 1.633 177.907 176.300 -0.044 0.000 1.155 155 R CA 1.457 57.534 56.100 -0.038 0.000 0.979 155 R CB 0.044 30.340 30.300 -0.007 0.000 0.869 155 R HN 0.306 nan 8.270 nan 0.000 0.452 156 R N -0.417 120.090 120.500 0.012 0.000 2.066 156 R HA 0.038 4.378 4.340 0.000 0.000 0.232 156 R C 2.037 178.354 176.300 0.029 0.000 1.131 156 R CA 1.751 57.865 56.100 0.024 0.000 0.955 156 R CB -0.683 29.654 30.300 0.062 0.000 0.851 156 R HN 0.294 nan 8.270 nan 0.000 0.432 157 A N 0.376 123.242 122.820 0.076 0.000 1.902 157 A HA -0.138 4.182 4.320 0.000 0.000 0.217 157 A C 2.005 179.620 177.584 0.051 0.000 1.181 157 A CA 1.386 53.526 52.037 0.173 0.000 0.623 157 A CB -0.728 18.468 19.000 0.327 0.000 0.818 157 A HN 0.296 nan 8.150 nan 0.000 0.443 158 L N -1.010 120.025 121.223 -0.313 0.000 2.012 158 L HA -0.167 4.174 4.340 0.000 0.000 0.210 158 L C 2.433 179.121 176.870 -0.303 0.000 1.073 158 L CA 2.863 57.194 54.840 -0.847 0.000 0.748 158 L CB -0.617 40.989 42.059 -0.755 0.000 0.891 158 L HN 0.457 nan 8.230 nan 0.000 0.431 159 M N -0.570 118.925 119.600 -0.175 0.000 2.159 159 M HA -0.185 4.295 4.480 0.000 0.000 0.263 159 M C 2.442 178.712 176.300 -0.050 0.000 1.063 159 M CA 1.762 56.995 55.300 -0.111 0.000 1.110 159 M CB -0.489 32.055 32.600 -0.094 0.000 1.374 159 M HN 0.289 nan 8.290 nan 0.000 0.411 160 R N -1.065 119.435 120.500 0.001 0.000 2.092 160 R HA -0.173 4.167 4.340 0.000 0.000 0.231 160 R C 2.114 178.459 176.300 0.074 0.000 1.119 160 R CA 1.718 57.841 56.100 0.039 0.000 0.970 160 R CB -0.593 29.753 30.300 0.076 0.000 0.864 160 R HN 0.471 nan 8.270 nan 0.000 0.440 161 F N 0.709 120.650 119.950 -0.016 0.000 2.051 161 F HA -0.177 4.350 4.527 0.000 0.000 0.296 161 F C 1.872 177.668 175.800 -0.006 0.000 1.122 161 F CA 1.630 59.652 58.000 0.036 0.000 1.201 161 F CB -0.565 38.509 39.000 0.123 0.000 0.978 161 F HN -0.199 nan 8.300 nan 0.000 0.472 162 V N 0.061 119.905 119.914 -0.117 0.000 2.407 162 V HA -0.310 3.810 4.120 0.000 0.000 0.248 162 V C 2.324 178.291 176.094 -0.211 0.000 1.055 162 V CA 2.366 64.534 62.300 -0.219 0.000 1.049 162 V CB -1.275 30.517 31.823 -0.053 0.000 0.662 162 V HN 0.471 nan 8.190 nan 0.000 0.455 163 T N -0.897 113.571 114.554 -0.144 0.000 2.788 163 T HA -0.195 4.156 4.350 0.000 0.000 0.268 163 T C 2.164 176.780 174.700 -0.141 0.000 1.044 163 T CA 1.794 63.820 62.100 -0.123 0.000 1.139 163 T CB -0.258 68.561 68.868 -0.082 0.000 0.867 163 T HN 0.457 nan 8.240 nan 0.000 0.454 164 S N 0.343 115.949 115.700 -0.157 0.000 2.348 164 S HA -0.116 4.354 4.470 0.000 0.000 0.221 164 S C 2.213 176.694 174.600 -0.199 0.000 1.033 164 S CA 1.213 59.318 58.200 -0.158 0.000 1.010 164 S CB -0.531 62.584 63.200 -0.141 0.000 0.891 164 S HN 0.289 nan 8.310 nan 0.000 0.442 165 V N 1.709 121.436 119.914 -0.312 0.000 2.255 165 V HA -0.187 3.933 4.120 0.000 0.000 0.247 165 V C 2.428 178.415 176.094 -0.179 0.000 1.051 165 V CA 2.160 64.294 62.300 -0.276 0.000 1.018 165 V CB -0.574 30.998 31.823 -0.418 0.000 0.641 165 V HN 0.455 nan 8.190 nan 0.000 0.445 166 K N -0.306 119.981 120.400 -0.188 0.000 2.365 166 K HA -0.080 4.241 4.320 0.000 0.000 0.199 166 K C 2.093 178.586 176.600 -0.179 0.000 1.045 166 K CA 1.062 57.238 56.287 -0.184 0.000 0.962 166 K CB -0.067 32.316 32.500 -0.195 0.000 0.759 166 K HN 0.427 nan 8.250 nan 0.000 0.469 167 S N -0.570 115.045 115.700 -0.142 0.000 2.522 167 S HA 0.046 4.516 4.470 0.000 0.000 0.227 167 S C 0.971 175.518 174.600 -0.088 0.000 0.986 167 S CA 0.788 58.923 58.200 -0.110 0.000 0.929 167 S CB 0.457 63.604 63.200 -0.089 0.000 0.769 167 S HN 0.627 nan 8.310 nan 0.000 0.529 168 G N 2.064 110.814 108.800 -0.083 0.000 2.131 168 G HA2 -0.242 3.718 3.960 0.000 0.000 0.201 168 G HA3 -0.242 3.718 3.960 0.000 0.000 0.201 168 G C 0.154 175.042 174.900 -0.021 0.000 1.000 168 G CA 0.114 45.188 45.100 -0.043 0.000 0.680 168 G HN 0.771 nan 8.290 nan 0.000 0.514 169 S N -0.599 115.071 115.700 -0.050 0.000 2.579 169 S HA 0.380 4.850 4.470 0.000 0.000 0.275 169 S C 0.980 175.583 174.600 0.005 0.000 1.345 169 S CA 0.765 58.926 58.200 -0.065 0.000 1.031 169 S CB 1.362 64.482 63.200 -0.134 0.000 0.892 169 S HN 0.162 nan 8.310 nan 0.000 0.529 170 D N 0.487 120.895 120.400 0.014 0.000 2.144 170 D HA 0.095 4.736 4.640 0.000 0.000 0.199 170 D C 0.188 176.596 176.300 0.179 0.000 0.984 170 D CA 2.110 56.225 54.000 0.192 0.000 0.834 170 D CB -0.085 40.841 40.800 0.211 0.000 0.955 170 D HN 0.780 nan 8.370 nan 0.000 0.465 171 Y N -3.035 117.275 120.300 0.016 0.000 2.624 171 Y HA 0.728 5.279 4.550 0.001 0.000 0.334 171 Y C -1.177 174.737 175.900 0.022 0.000 1.155 171 Y CA -1.643 56.449 58.100 -0.012 0.000 1.046 171 Y CB 0.878 39.335 38.460 -0.005 0.000 1.316 171 Y HN -0.168 nan 8.280 nan 0.000 0.457 175 P HA 0.420 nan 4.420 nan 0.000 0.272 175 P C -0.635 176.492 177.300 -0.289 0.000 1.240 175 P CA -0.241 62.630 63.100 -0.382 0.000 0.791 175 P CB 0.726 32.162 31.700 -0.439 0.000 0.978 176 V N 2.019 121.839 119.914 -0.157 0.000 2.459 176 V HA 0.312 4.432 4.120 0.000 0.000 0.295 176 V C -0.600 175.476 176.094 -0.029 0.000 1.029 176 V CA -0.469 61.780 62.300 -0.085 0.000 0.874 176 V CB 1.021 32.804 31.823 -0.066 0.000 0.985 176 V HN 0.416 nan 8.190 nan 0.000 0.438 177 Y N 2.910 123.116 120.300 -0.157 0.000 2.457 177 Y HA 0.642 5.193 4.550 0.000 0.000 0.333 177 Y C 0.322 176.113 175.900 -0.182 0.000 1.119 177 Y CA -0.448 57.541 58.100 -0.185 0.000 1.143 177 Y CB 2.079 40.400 38.460 -0.232 0.000 1.230 177 Y HN 0.574 nan 8.280 nan 0.000 0.469 178 S N 3.472 118.658 115.700 -0.858 0.000 2.669 178 S HA 0.269 4.739 4.470 0.000 0.000 0.315 178 S C -0.077 174.075 174.600 -0.747 0.000 1.106 178 S CA -0.493 57.333 58.200 -0.623 0.000 1.107 178 S CB -0.022 62.849 63.200 -0.549 0.000 0.990 178 S HN 0.920 nan 8.310 nan 0.000 0.471 179 H N 3.057 121.985 119.070 -0.238 0.000 2.456 179 H HA -0.034 4.522 4.556 0.000 0.000 0.296 179 H C 1.712 177.135 175.328 0.158 0.000 1.079 179 H CA 1.812 57.897 56.048 0.062 0.000 1.322 179 H CB 0.145 30.028 29.762 0.201 0.000 1.388 179 H HN 0.510 nan 8.280 nan 0.000 0.538 180 L N 0.240 121.559 121.223 0.159 0.000 1.988 180 L HA -0.160 4.180 4.340 0.000 0.000 0.207 180 L C 1.480 178.581 176.870 0.386 0.000 1.071 180 L CA 1.914 56.909 54.840 0.257 0.000 0.744 180 L CB -0.530 41.614 42.059 0.143 0.000 0.893 180 L HN 0.384 nan 8.230 nan 0.000 0.433 181 H N -2.433 116.692 119.070 0.092 0.000 2.556 181 H HA -0.065 4.491 4.556 0.000 0.000 0.268 181 H C 0.028 175.416 175.328 0.100 0.000 0.996 181 H CA 0.319 56.421 56.048 0.091 0.000 1.157 181 H CB -0.129 29.631 29.762 -0.004 0.000 1.355 181 H HN 0.381 nan 8.280 nan 0.000 0.597 182 Y N 1.605 121.919 120.300 0.022 0.000 3.721 182 Y HA -0.359 4.191 4.550 0.000 0.000 0.218 182 Y C -0.803 175.035 175.900 -0.103 0.000 1.188 182 Y CA 1.041 59.136 58.100 -0.009 0.000 1.607 182 Y CB -1.415 36.988 38.460 -0.095 0.000 1.496 182 Y HN 0.459 nan 8.280 nan 0.000 0.626 183 D N -1.259 118.930 120.400 -0.352 0.000 2.692 183 D HA 0.417 5.058 4.640 0.000 0.000 0.290 183 D C -0.723 175.432 176.300 -0.242 0.000 1.281 183 D CA -0.457 53.432 54.000 -0.184 0.000 0.804 183 D CB 0.723 41.484 40.800 -0.065 0.000 1.331 183 D HN -0.034 nan 8.370 nan 0.000 0.432 184 I N 1.590 122.162 120.570 0.003 0.000 2.634 184 I HA 0.193 4.363 4.170 0.000 0.000 0.284 184 I C 0.414 176.506 176.117 -0.041 0.000 1.124 184 I CA 0.059 61.368 61.300 0.015 0.000 1.417 184 I CB 0.420 38.436 38.000 0.026 0.000 1.396 184 I HN 0.408 nan 8.210 nan 0.000 0.571 185 I N 7.789 128.324 120.570 -0.059 0.000 2.281 185 I HA 0.160 4.330 4.170 0.000 0.000 0.293 185 I C -1.972 174.131 176.117 -0.024 0.000 1.085 185 I CA -1.614 59.663 61.300 -0.039 0.000 1.257 185 I CB 0.420 38.382 38.000 -0.063 0.000 1.430 185 I HN 0.255 nan 8.210 nan 0.000 0.489 186 P HA -0.032 nan 4.420 nan 0.000 0.258 186 P C 0.979 178.274 177.300 -0.009 0.000 1.172 186 P CA 0.886 63.983 63.100 -0.006 0.000 0.762 186 P CB 0.484 32.187 31.700 0.004 0.000 0.764 187 G N 2.366 111.157 108.800 -0.014 0.000 2.304 187 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 187 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 187 G C 0.518 175.406 174.900 -0.021 0.000 1.014 187 G CA 0.041 45.133 45.100 -0.013 0.000 0.619 187 G HN 0.869 nan 8.290 nan 0.000 0.525 188 A N 0.600 123.403 122.820 -0.029 0.000 2.445 188 A HA 0.614 4.934 4.320 0.000 0.000 0.242 188 A C 0.438 177.993 177.584 -0.049 0.000 1.075 188 A CA 1.094 53.109 52.037 -0.036 0.000 0.777 188 A CB 0.209 19.184 19.000 -0.042 0.000 1.013 188 A HN 1.502 nan 8.150 nan 0.000 0.493 189 E N 1.202 121.376 120.200 -0.042 0.000 2.343 189 E HA 0.461 4.811 4.350 0.000 0.000 0.278 189 E C -1.199 175.382 176.600 -0.032 0.000 0.910 189 E CA -0.797 55.575 56.400 -0.047 0.000 0.757 189 E CB 1.063 30.749 29.700 -0.023 0.000 1.218 189 E HN 0.606 nan 8.360 nan 0.000 0.435 190 Q N 2.321 122.099 119.800 -0.037 0.000 2.307 190 Q HA 0.412 4.752 4.340 0.000 0.000 0.262 190 Q C -1.333 174.697 176.000 0.048 0.000 0.961 190 Q CA -0.877 54.924 55.803 -0.003 0.000 0.882 190 Q CB 1.920 30.649 28.738 -0.015 0.000 1.264 190 Q HN 0.530 nan 8.270 nan 0.000 0.446 191 V N 4.455 124.405 119.914 0.058 0.000 2.394 191 V HA 0.355 4.475 4.120 0.000 0.000 0.282 191 V C -0.300 175.863 176.094 0.115 0.000 1.031 191 V CA -0.631 61.726 62.300 0.096 0.000 0.881 191 V CB 1.588 33.428 31.823 0.028 0.000 0.982 191 V HN 0.557 nan 8.190 nan 0.000 0.451 192 V N 6.451 126.478 119.914 0.188 0.000 2.417 192 V HA 0.511 4.631 4.120 0.000 0.000 0.291 192 V C 0.055 176.179 176.094 0.050 0.000 1.024 192 V CA -0.697 61.691 62.300 0.147 0.000 0.861 192 V CB 1.724 33.710 31.823 0.272 0.000 0.985 192 V HN 0.821 nan 8.190 nan 0.000 0.436 193 R N 4.745 125.198 120.500 -0.079 0.000 2.310 193 R HA 0.363 4.704 4.340 0.000 0.000 0.316 193 R C 0.091 176.035 176.300 -0.593 0.000 1.004 193 R CA -0.634 55.253 56.100 -0.354 0.000 0.900 193 R CB 0.534 30.582 30.300 -0.421 0.000 1.152 193 R HN 1.077 nan 8.270 nan 0.000 0.513 194 H N -0.232 118.866 119.070 0.046 0.000 2.133 194 H HA -0.126 4.430 4.556 0.000 0.000 0.319 194 H C -2.436 172.911 175.328 0.030 0.000 0.911 194 H CA -0.743 55.317 56.048 0.020 0.000 1.058 194 H CB -1.337 28.438 29.762 0.021 0.000 1.594 194 H HN 0.298 nan 8.280 nan 0.000 0.331 195 P HA 0.096 nan 4.420 nan 0.000 0.276 195 P C 0.848 178.211 177.300 0.104 0.000 1.252 195 P CA -0.478 62.681 63.100 0.098 0.000 0.802 195 P CB 0.994 32.736 31.700 0.069 0.000 1.035 196 D N 0.089 120.546 120.400 0.095 0.000 2.194 196 D HA 0.063 4.703 4.640 0.000 0.000 0.204 196 D C 0.569 176.931 176.300 0.103 0.000 0.964 196 D CA 1.415 55.472 54.000 0.095 0.000 0.846 196 D CB 0.343 41.191 40.800 0.081 0.000 0.962 196 D HN 0.307 nan 8.370 nan 0.000 0.490 197 I N 1.407 122.027 120.570 0.084 0.000 2.534 197 I HA 0.201 4.371 4.170 0.000 0.000 0.288 197 I C -0.979 175.193 176.117 0.092 0.000 1.077 197 I CA -0.519 60.843 61.300 0.103 0.000 1.051 197 I CB 3.217 41.232 38.000 0.024 0.000 1.234 197 I HN -0.176 nan 8.210 nan 0.000 0.425 198 L N 7.465 128.752 121.223 0.107 0.000 2.325 198 L HA 0.622 4.962 4.340 0.000 0.000 0.281 198 L C -1.023 175.900 176.870 0.088 0.000 1.004 198 L CA -0.559 54.340 54.840 0.098 0.000 0.823 198 L CB 1.601 43.714 42.059 0.090 0.000 1.236 198 L HN 0.578 nan 8.230 nan 0.000 0.415 199 I N 5.994 126.613 120.570 0.081 0.000 2.339 199 I HA 0.320 4.490 4.170 0.000 0.000 0.290 199 I C -0.394 175.762 176.117 0.065 0.000 0.994 199 I CA -0.454 60.873 61.300 0.045 0.000 1.191 199 I CB 1.863 39.888 38.000 0.041 0.000 1.343 199 I HN 0.424 nan 8.210 nan 0.000 0.458 200 L N 6.665 127.902 121.223 0.023 0.000 2.298 200 L HA 0.423 4.763 4.340 0.000 0.000 0.284 200 L C -0.134 176.750 176.870 0.023 0.000 1.013 200 L CA -0.288 54.599 54.840 0.077 0.000 0.824 200 L CB 1.382 43.542 42.059 0.169 0.000 1.221 200 L HN 0.607 nan 8.230 nan 0.000 0.418 201 E N 3.467 123.699 120.200 0.054 0.000 2.176 201 E HA 0.712 5.062 4.350 0.000 0.000 0.267 201 E C -0.912 175.718 176.600 0.051 0.000 0.893 201 E CA -0.351 56.072 56.400 0.037 0.000 0.761 201 E CB 2.327 32.053 29.700 0.044 0.000 1.133 201 E HN 0.753 nan 8.360 nan 0.000 0.409 202 G N 2.688 111.501 108.800 0.022 0.000 2.441 202 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 202 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 202 G C 0.290 175.173 174.900 -0.029 0.000 1.393 202 G CA -0.623 44.484 45.100 0.012 0.000 0.796 202 G HN 0.478 nan 8.290 nan 0.000 0.494 203 L N 0.038 121.238 121.223 -0.039 0.000 2.044 203 L HA 0.000 4.340 4.340 0.000 0.000 0.205 203 L C 2.735 179.541 176.870 -0.106 0.000 1.075 203 L CA 2.057 56.862 54.840 -0.058 0.000 0.747 203 L CB -0.357 41.694 42.059 -0.014 0.000 0.903 203 L HN 0.792 nan 8.230 nan 0.000 0.435 204 N N 0.035 118.602 118.700 -0.221 0.000 2.333 204 N HA -0.126 4.615 4.740 0.000 0.000 0.178 204 N C 1.815 177.245 175.510 -0.133 0.000 1.018 204 N CA 0.913 53.820 53.050 -0.238 0.000 0.882 204 N CB -0.505 37.681 38.487 -0.502 0.000 0.984 204 N HN 0.171 nan 8.380 nan 0.000 0.434 205 V N 0.137 120.004 119.914 -0.079 0.000 2.352 205 V HA -0.310 3.811 4.120 0.000 0.000 0.263 205 V C 1.668 177.864 176.094 0.170 0.000 1.103 205 V CA 1.726 64.084 62.300 0.095 0.000 1.099 205 V CB -0.960 31.012 31.823 0.248 0.000 0.685 205 V HN 0.420 nan 8.190 nan 0.000 0.455 206 L N -0.106 121.202 121.223 0.141 0.000 2.592 206 L HA 0.195 4.535 4.340 0.000 0.000 0.227 206 L C 1.540 178.427 176.870 0.027 0.000 1.127 206 L CA 0.207 55.129 54.840 0.136 0.000 0.884 206 L CB -0.301 41.859 42.059 0.168 0.000 1.065 206 L HN 0.525 nan 8.230 nan 0.000 0.457 207 Q N 1.274 121.063 119.800 -0.017 0.000 2.286 207 Q HA -0.030 4.311 4.340 0.000 0.000 0.290 207 Q C 0.080 176.044 176.000 -0.059 0.000 1.049 207 Q CA 0.489 56.268 55.803 -0.039 0.000 0.923 207 Q CB 0.865 29.568 28.738 -0.059 0.000 1.183 207 Q HN 0.020 nan 8.270 nan 0.000 0.383 208 T N 1.967 116.494 114.554 -0.044 0.000 2.936 208 T HA 0.831 5.181 4.350 0.000 0.000 0.282 208 T C -0.327 174.347 174.700 -0.043 0.000 1.003 208 T CA 0.167 62.236 62.100 -0.052 0.000 1.005 208 T CB 1.352 70.197 68.868 -0.039 0.000 1.097 208 T HN 0.809 nan 8.240 nan 0.000 0.532 209 G N 1.283 110.057 108.800 -0.043 0.000 2.663 209 G HA2 0.533 4.493 3.960 0.000 0.000 0.299 209 G HA3 0.533 4.493 3.960 0.000 0.000 0.299 209 G C -2.349 172.535 174.900 -0.027 0.000 1.372 209 G CA -0.924 44.157 45.100 -0.031 0.000 0.781 209 G HN 0.503 nan 8.290 nan 0.000 0.491 210 P HA 0.149 nan 4.420 nan 0.000 0.230 210 P C 0.616 177.905 177.300 -0.019 0.000 1.158 210 P CA 0.989 64.079 63.100 -0.016 0.000 0.769 210 P CB 0.448 32.143 31.700 -0.009 0.000 0.807 211 T N -1.342 113.197 114.554 -0.024 0.000 2.907 211 T HA 0.458 4.808 4.350 0.000 0.000 0.290 211 T C -1.059 173.616 174.700 -0.043 0.000 1.066 211 T CA -0.945 61.138 62.100 -0.028 0.000 1.012 211 T CB 0.518 69.372 68.868 -0.023 0.000 1.184 211 T HN -0.291 nan 8.240 nan 0.000 0.522 212 L N 3.104 124.299 121.223 -0.046 0.000 2.455 212 L HA 0.483 4.823 4.340 0.000 0.000 0.272 212 L C -0.200 176.619 176.870 -0.085 0.000 1.174 212 L CA 0.850 55.652 54.840 -0.063 0.000 0.869 212 L CB -0.123 41.903 42.059 -0.056 0.000 1.130 212 L HN 0.718 nan 8.230 nan 0.000 0.474 213 M N 3.041 122.570 119.600 -0.118 0.000 2.775 213 M HA 0.241 4.722 4.480 0.000 0.000 0.296 213 M C 0.850 177.006 176.300 -0.240 0.000 1.248 213 M CA -0.847 54.359 55.300 -0.156 0.000 0.800 213 M CB 1.660 34.172 32.600 -0.146 0.000 1.765 213 M HN 0.319 nan 8.290 nan 0.000 0.472 214 V N 0.515 120.252 119.914 -0.296 0.000 2.392 214 V HA -0.228 3.892 4.120 0.000 0.000 0.249 214 V C 2.226 177.804 176.094 -0.860 0.000 1.059 214 V CA 2.831 64.861 62.300 -0.450 0.000 1.051 214 V CB -0.284 31.318 31.823 -0.370 0.000 0.658 214 V HN 1.052 nan 8.190 nan 0.000 0.455 215 S N -0.908 114.326 115.700 -0.777 0.000 2.440 215 S HA -0.225 4.245 4.470 0.000 0.000 0.238 215 S C 1.544 175.849 174.600 -0.493 0.000 1.010 215 S CA 1.567 59.257 58.200 -0.850 0.000 0.972 215 S CB -0.540 62.486 63.200 -0.289 0.000 0.774 215 S HN 0.720 nan 8.310 nan 0.000 0.501 216 D N 0.783 120.981 120.400 -0.338 0.000 2.317 216 D HA 0.071 4.711 4.640 0.000 0.000 0.211 216 D C 1.082 177.293 176.300 -0.147 0.000 0.966 216 D CA 0.477 54.370 54.000 -0.180 0.000 0.876 216 D CB 0.012 40.734 40.800 -0.130 0.000 0.927 216 D HN 0.348 nan 8.370 nan 0.000 0.519 217 L N -0.118 120.961 121.223 -0.239 0.000 2.585 217 L HA 0.175 4.515 4.340 0.000 0.000 0.226 217 L C 0.542 177.418 176.870 0.010 0.000 1.113 217 L CA 0.051 54.819 54.840 -0.119 0.000 0.876 217 L CB -0.447 41.523 42.059 -0.148 0.000 1.072 217 L HN -0.094 nan 8.230 nan 0.000 0.468 218 F N 0.534 120.447 119.950 -0.062 0.000 2.518 218 F HA -0.015 4.512 4.527 0.000 0.000 0.359 218 F C 1.400 177.129 175.800 -0.119 0.000 1.118 218 F CA -0.308 57.641 58.000 -0.087 0.000 1.287 218 F CB 0.838 39.805 39.000 -0.055 0.000 1.132 218 F HN 0.096 nan 8.300 nan 0.000 0.587 219 D N 2.372 122.733 120.400 -0.065 0.000 2.389 219 D HA 0.063 4.703 4.640 0.000 0.000 0.206 219 D C -0.484 175.762 176.300 -0.090 0.000 1.055 219 D CA 0.795 54.624 54.000 -0.284 0.000 0.856 219 D CB 0.769 40.961 40.800 -1.013 0.000 0.957 219 D HN 0.266 nan 8.370 nan 0.000 0.509 220 F N 0.784 120.623 119.950 -0.185 0.000 2.690 220 F HA 0.225 4.752 4.527 0.000 0.000 0.311 220 F C -1.543 174.214 175.800 -0.072 0.000 1.111 220 F CA -0.790 57.200 58.000 -0.017 0.000 1.003 220 F CB 1.579 40.670 39.000 0.152 0.000 1.283 220 F HN -0.241 nan 8.300 nan 0.000 0.442 221 S N 5.487 120.992 115.700 -0.325 0.000 2.548 221 S HA 0.888 5.358 4.470 0.000 0.000 0.276 221 S C -1.623 172.870 174.600 -0.178 0.000 1.129 221 S CA -0.860 57.235 58.200 -0.175 0.000 0.931 221 S CB 1.680 64.843 63.200 -0.062 0.000 1.068 221 S HN 0.894 nan 8.310 nan 0.000 0.480 222 L N 0.794 122.012 121.223 -0.009 0.000 2.362 222 L HA 0.765 5.105 4.340 0.000 0.000 0.271 222 L C -1.277 175.642 176.870 0.082 0.000 1.002 222 L CA -1.189 53.679 54.840 0.047 0.000 0.818 222 L CB 1.365 43.499 42.059 0.126 0.000 1.298 222 L HN 0.812 nan 8.230 nan 0.000 0.420 223 Y N 1.803 122.086 120.300 -0.029 0.000 2.341 223 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 223 Y C -0.802 175.094 175.900 -0.006 0.000 0.965 223 Y CA -0.772 57.319 58.100 -0.016 0.000 1.108 223 Y CB 1.982 40.426 38.460 -0.028 0.000 1.180 223 Y HN 0.414 nan 8.280 nan 0.000 0.458 224 V N 6.394 126.144 119.914 -0.273 0.000 2.334 224 V HA 0.198 4.319 4.120 0.000 0.000 0.267 224 V C -0.497 175.538 176.094 -0.098 0.000 1.040 224 V CA -0.353 61.886 62.300 -0.101 0.000 0.866 224 V CB 0.765 32.550 31.823 -0.064 0.000 1.019 224 V HN 0.720 nan 8.190 nan 0.000 0.468 225 D N 3.501 123.986 120.400 0.141 0.000 2.228 225 D HA 0.857 5.498 4.640 0.000 0.000 0.247 225 D C -0.285 176.113 176.300 0.164 0.000 0.995 225 D CA 0.056 54.199 54.000 0.238 0.000 0.903 225 D CB 2.136 43.129 40.800 0.322 0.000 1.205 225 D HN 0.791 nan 8.370 nan 0.000 0.459 226 A N 2.007 124.903 122.820 0.127 0.000 2.601 226 A HA 0.557 4.877 4.320 0.000 0.000 0.291 226 A C -0.832 176.727 177.584 -0.041 0.000 1.075 226 A CA -0.768 51.297 52.037 0.046 0.000 0.671 226 A CB 1.088 20.109 19.000 0.035 0.000 1.277 226 A HN 0.514 nan 8.150 nan 0.000 0.417 227 R N 0.436 120.866 120.500 -0.118 0.000 2.537 227 R HA 0.182 4.522 4.340 0.000 0.000 0.280 227 R C 1.159 177.364 176.300 -0.158 0.000 1.058 227 R CA 0.060 56.090 56.100 -0.117 0.000 1.057 227 R CB 0.374 30.594 30.300 -0.133 0.000 0.973 227 R HN 0.715 nan 8.270 nan 0.000 0.438 228 I N 2.860 123.391 120.570 -0.065 0.000 2.264 228 I HA -0.317 3.854 4.170 0.000 0.000 0.248 228 I C 1.179 177.248 176.117 -0.081 0.000 1.111 228 I CA 1.713 63.011 61.300 -0.003 0.000 1.382 228 I CB 0.188 38.231 38.000 0.072 0.000 1.060 228 I HN 0.667 nan 8.210 nan 0.000 0.418 229 E N 0.836 120.960 120.200 -0.126 0.000 2.077 229 E HA -0.237 4.113 4.350 0.000 0.000 0.193 229 E C 1.812 178.201 176.600 -0.352 0.000 0.989 229 E CA 1.581 57.874 56.400 -0.178 0.000 0.800 229 E CB -0.277 29.343 29.700 -0.132 0.000 0.746 229 E HN 0.530 nan 8.360 nan 0.000 0.452 230 D N 0.040 120.159 120.400 -0.469 0.000 2.144 230 D HA -0.077 4.563 4.640 0.000 0.000 0.200 230 D C 2.015 177.528 176.300 -1.311 0.000 0.978 230 D CA 0.726 54.230 54.000 -0.828 0.000 0.833 230 D CB -0.124 40.157 40.800 -0.864 0.000 0.961 230 D HN 0.212 nan 8.370 nan 0.000 0.470 231 I N 1.136 121.116 120.570 -0.983 0.000 2.226 231 I HA -0.232 3.938 4.170 0.000 0.000 0.245 231 I C 2.519 178.195 176.117 -0.736 0.000 1.100 231 I CA 1.003 61.868 61.300 -0.725 0.000 1.374 231 I CB -0.269 37.610 38.000 -0.201 0.000 1.057 231 I HN 0.013 nan 8.210 nan 0.000 0.413 232 E N 0.957 120.588 120.200 -0.949 0.000 2.085 232 E HA -0.340 4.010 4.350 0.000 0.000 0.194 232 E C 2.181 178.347 176.600 -0.723 0.000 0.994 232 E CA 1.601 57.150 56.400 -1.417 0.000 0.801 232 E CB -0.012 29.069 29.700 -1.032 0.000 0.743 232 E HN 0.322 nan 8.360 nan 0.000 0.453 233 Q N -0.193 119.301 119.800 -0.511 0.000 2.167 233 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 233 Q C 1.539 177.511 176.000 -0.047 0.000 0.970 233 Q CA 1.743 57.386 55.803 -0.267 0.000 0.855 233 Q CB -0.344 28.246 28.738 -0.247 0.000 0.911 233 Q HN 0.440 nan 8.270 nan 0.000 0.438 234 W N -0.645 120.578 121.300 -0.129 0.000 2.418 234 W HA -0.074 4.586 4.660 0.000 0.000 0.292 234 W C 2.035 178.551 176.519 -0.005 0.000 1.213 234 W CA 0.519 57.854 57.345 -0.016 0.000 1.283 234 W CB -1.437 28.061 29.460 0.063 0.000 1.119 234 W HN 0.259 nan 8.180 nan 0.000 0.542 235 Y N 1.355 121.660 120.300 0.009 0.000 2.070 235 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 235 Y C 2.421 178.323 175.900 0.004 0.000 1.148 235 Y CA 2.329 60.417 58.100 -0.021 0.000 1.125 235 Y CB -0.889 37.442 38.460 -0.215 0.000 0.975 235 Y HN -0.260 nan 8.280 nan 0.000 0.492 236 V N -0.516 119.320 119.914 -0.130 0.000 2.324 236 V HA -0.341 3.779 4.120 0.000 0.000 0.250 236 V C 2.427 178.493 176.094 -0.047 0.000 1.060 236 V CA 2.199 64.403 62.300 -0.159 0.000 1.042 236 V CB -1.098 30.659 31.823 -0.110 0.000 0.650 236 V HN 0.416 nan 8.190 nan 0.000 0.450 237 S N -0.744 114.957 115.700 0.002 0.000 2.368 237 S HA -0.171 4.299 4.470 0.000 0.000 0.224 237 S C 2.118 176.710 174.600 -0.014 0.000 1.029 237 S CA 1.489 59.704 58.200 0.024 0.000 0.988 237 S CB -0.347 62.900 63.200 0.079 0.000 0.838 237 S HN 0.558 nan 8.310 nan 0.000 0.462 238 R N -0.003 120.484 120.500 -0.022 0.000 2.092 238 R HA -0.078 4.262 4.340 0.000 0.000 0.231 238 R C 2.049 178.251 176.300 -0.163 0.000 1.119 238 R CA 1.101 57.150 56.100 -0.086 0.000 0.970 238 R CB -0.370 29.901 30.300 -0.048 0.000 0.864 238 R HN 0.390 nan 8.270 nan 0.000 0.440 239 F N 0.981 120.733 119.950 -0.329 0.000 2.069 239 F HA -0.233 4.294 4.527 0.000 0.000 0.298 239 F C 1.755 177.413 175.800 -0.238 0.000 1.113 239 F CA 1.462 59.254 58.000 -0.346 0.000 1.214 239 F CB -0.374 38.359 39.000 -0.444 0.000 0.978 239 F HN -0.001 nan 8.300 nan 0.000 0.474 240 L N 0.357 121.564 121.223 -0.026 0.000 2.042 240 L HA -0.158 4.182 4.340 0.000 0.000 0.210 240 L C 2.647 179.427 176.870 -0.150 0.000 1.076 240 L CA 1.961 56.766 54.840 -0.057 0.000 0.749 240 L CB -1.565 40.506 42.059 0.020 0.000 0.893 240 L HN 0.234 nan 8.230 nan 0.000 0.432 241 A N -1.528 121.192 122.820 -0.167 0.000 2.067 241 A HA -0.163 4.157 4.320 0.000 0.000 0.219 241 A C 2.236 179.643 177.584 -0.294 0.000 1.158 241 A CA 1.347 53.275 52.037 -0.182 0.000 0.661 241 A CB -0.498 18.412 19.000 -0.149 0.000 0.801 241 A HN 0.408 nan 8.150 nan 0.000 0.452 242 M N -1.202 118.095 119.600 -0.505 0.000 2.492 242 M HA -0.046 4.434 4.480 0.000 0.000 0.262 242 M C 2.079 177.918 176.300 -0.769 0.000 1.090 242 M CA 0.667 55.463 55.300 -0.841 0.000 1.110 242 M CB -0.245 31.430 32.600 -1.540 0.000 1.407 242 M HN 0.391 nan 8.290 nan 0.000 0.470 243 R N 0.210 120.474 120.500 -0.394 0.000 2.091 243 R HA -0.126 4.214 4.340 0.000 0.000 0.238 243 R C 2.151 178.423 176.300 -0.048 0.000 1.136 243 R CA 2.029 58.100 56.100 -0.049 0.000 0.959 243 R CB -0.701 29.599 30.300 -0.001 0.000 0.856 243 R HN 0.448 nan 8.270 nan 0.000 0.437 244 T N -3.176 111.321 114.554 -0.096 0.000 3.107 244 T HA 0.137 4.488 4.350 0.000 0.000 0.249 244 T C 1.139 175.795 174.700 -0.073 0.000 1.096 244 T CA 0.369 62.435 62.100 -0.057 0.000 1.012 244 T CB 0.420 69.258 68.868 -0.050 0.000 0.977 244 T HN 0.028 nan 8.240 nan 0.000 0.527 245 T N 1.429 115.899 114.554 -0.141 0.000 2.947 245 T HA 0.591 4.941 4.350 0.000 0.000 0.180 245 T C 2.309 176.955 174.700 -0.090 0.000 0.750 245 T CA 0.219 62.237 62.100 -0.137 0.000 1.687 245 T CB -0.819 67.921 68.868 -0.214 0.000 2.488 245 T HN 0.269 nan 8.240 nan 0.000 0.417 246 A N 1.176 123.896 122.820 -0.166 0.000 1.873 246 A HA 0.063 4.383 4.320 0.000 0.000 0.215 246 A C 1.913 179.618 177.584 0.202 0.000 1.186 246 A CA 1.413 53.445 52.037 -0.009 0.000 0.616 246 A CB -1.127 17.848 19.000 -0.042 0.000 0.823 246 A HN 0.476 nan 8.150 nan 0.000 0.442 247 F N 0.530 120.492 119.950 0.021 0.000 2.449 247 F HA -0.064 4.463 4.527 0.000 0.000 0.299 247 F C 2.555 178.402 175.800 0.078 0.000 1.092 247 F CA -0.007 58.021 58.000 0.046 0.000 1.446 247 F CB -1.332 37.620 39.000 -0.080 0.000 1.084 247 F HN 0.296 nan 8.300 nan 0.000 0.567 248 A N -0.609 122.349 122.820 0.230 0.000 1.841 248 A HA -0.163 4.157 4.320 0.000 0.000 0.214 248 A C 1.207 178.983 177.584 0.321 0.000 1.195 248 A CA 0.797 52.950 52.037 0.194 0.000 0.611 248 A CB -0.822 18.240 19.000 0.102 0.000 0.835 248 A HN 0.191 nan 8.150 nan 0.000 0.443 249 D N 0.115 120.654 120.400 0.231 0.000 2.581 249 D HA 0.026 4.666 4.640 0.000 0.000 0.238 249 D C -1.626 174.775 176.300 0.167 0.000 1.145 249 D CA -0.972 53.133 54.000 0.175 0.000 0.866 249 D CB 0.884 41.769 40.800 0.143 0.000 1.151 249 D HN 0.012 nan 8.370 nan 0.000 0.500 250 P HA -0.148 nan 4.420 nan 0.000 0.217 250 P C 0.894 178.068 177.300 -0.210 0.000 1.148 250 P CA 1.104 63.938 63.100 -0.444 0.000 0.828 250 P CB 0.233 31.733 31.700 -0.334 0.000 0.783 251 E N -0.467 119.704 120.200 -0.048 0.000 2.204 251 E HA -0.085 4.265 4.350 0.000 0.000 0.195 251 E C 0.869 177.517 176.600 0.080 0.000 0.990 251 E CA 0.338 56.728 56.400 -0.016 0.000 0.821 251 E CB -0.382 29.345 29.700 0.046 0.000 0.750 251 E HN 0.143 nan 8.360 nan 0.000 0.477 252 S N 0.591 116.403 115.700 0.186 0.000 2.642 252 S HA -0.160 4.310 4.470 0.000 0.000 0.308 252 S C 1.022 175.746 174.600 0.207 0.000 1.255 252 S CA -0.111 58.270 58.200 0.302 0.000 1.057 252 S CB 0.349 63.790 63.200 0.403 0.000 0.785 252 S HN 0.303 nan 8.310 nan 0.000 0.500 253 H N 3.995 123.121 119.070 0.094 0.000 2.561 253 H HA -0.004 4.552 4.556 0.000 0.000 0.278 253 H C -0.166 174.828 175.328 -0.556 0.000 1.014 253 H CA 1.127 57.032 56.048 -0.239 0.000 1.211 253 H CB 0.037 29.603 29.762 -0.326 0.000 1.365 253 H HN 0.739 nan 8.280 nan 0.000 0.594 254 F N -0.841 119.124 119.950 0.025 0.000 2.850 254 F HA 0.144 4.671 4.527 0.000 0.000 0.329 254 F C 1.478 176.991 175.800 -0.477 0.000 1.182 254 F CA -0.480 57.289 58.000 -0.386 0.000 1.270 254 F CB -0.088 38.552 39.000 -0.600 0.000 0.979 254 F HN 0.097 nan 8.300 nan 0.000 0.506 255 H N 1.119 120.146 119.070 -0.071 0.000 2.319 255 H HA -0.229 4.328 4.556 0.001 0.000 0.297 255 H C 2.552 177.849 175.328 -0.053 0.000 1.097 255 H CA 2.628 58.677 56.048 0.003 0.000 1.285 255 H CB -0.150 29.639 29.762 0.045 0.000 1.368 255 H HN 0.389 nan 8.280 nan 0.000 0.495 256 H N -1.773 117.247 119.070 -0.084 0.000 2.539 256 H HA -0.193 4.363 4.556 0.000 0.000 0.292 256 H C 1.417 176.737 175.328 -0.014 0.000 1.069 256 H CA 1.434 57.425 56.048 -0.095 0.000 1.244 256 H CB -1.082 28.589 29.762 -0.153 0.000 1.365 256 H HN 0.585 nan 8.280 nan 0.000 0.575 257 Y N 0.943 120.887 120.300 -0.593 0.000 2.365 257 Y HA 0.148 4.699 4.550 0.000 0.000 0.293 257 Y C 2.969 178.763 175.900 -0.177 0.000 1.119 257 Y CA 0.333 58.095 58.100 -0.563 0.000 1.203 257 Y CB 0.152 37.921 38.460 -1.150 0.000 1.026 257 Y HN 0.332 nan 8.280 nan 0.000 0.549 258 A N 0.213 123.040 122.820 0.011 0.000 2.139 258 A HA -0.195 4.125 4.320 0.000 0.000 0.221 258 A C 2.172 179.791 177.584 0.057 0.000 1.159 258 A CA 1.682 53.753 52.037 0.056 0.000 0.662 258 A CB -0.767 18.196 19.000 -0.062 0.000 0.796 258 A HN 0.434 nan 8.150 nan 0.000 0.463 259 A N -1.402 121.477 122.820 0.099 0.000 2.030 259 A HA 0.423 4.743 4.320 0.000 0.000 0.215 259 A C 0.600 178.300 177.584 0.192 0.000 1.164 259 A CA -0.368 51.736 52.037 0.113 0.000 0.697 259 A CB -0.317 18.732 19.000 0.082 0.000 0.827 259 A HN 0.301 nan 8.150 nan 0.000 0.457 260 F N 1.771 121.760 119.950 0.064 0.000 2.650 260 F HA 0.133 4.660 4.527 0.000 0.000 0.355 260 F C 1.479 177.317 175.800 0.062 0.000 1.163 260 F CA 0.640 58.697 58.000 0.094 0.000 1.374 260 F CB 0.476 39.568 39.000 0.153 0.000 1.065 260 F HN 0.216 nan 8.300 nan 0.000 0.616 261 S N 0.764 116.550 115.700 0.144 0.000 2.654 261 S HA 0.282 4.753 4.470 0.000 0.000 0.283 261 S C 0.572 175.258 174.600 0.144 0.000 1.180 261 S CA -0.821 57.438 58.200 0.098 0.000 1.021 261 S CB 1.420 64.636 63.200 0.026 0.000 1.018 261 S HN 0.535 nan 8.310 nan 0.000 0.532 262 D N 1.648 122.109 120.400 0.102 0.000 2.191 262 D HA -0.147 4.493 4.640 0.000 0.000 0.195 262 D C 1.831 178.197 176.300 0.109 0.000 1.003 262 D CA 1.959 56.017 54.000 0.097 0.000 0.867 262 D CB -0.368 40.468 40.800 0.059 0.000 0.926 262 D HN 0.529 nan 8.370 nan 0.000 0.450 263 S N -0.734 115.022 115.700 0.093 0.000 2.357 263 S HA -0.140 4.330 4.470 0.000 0.000 0.221 263 S C 1.861 176.540 174.600 0.131 0.000 1.031 263 S CA 1.036 59.288 58.200 0.086 0.000 0.982 263 S CB -0.029 63.203 63.200 0.053 0.000 0.853 263 S HN 0.197 nan 8.310 nan 0.000 0.458 264 Q N 0.657 120.559 119.800 0.169 0.000 2.046 264 Q HA 0.096 4.436 4.340 0.000 0.000 0.200 264 Q C 2.508 178.818 176.000 0.518 0.000 0.975 264 Q CA 1.404 57.381 55.803 0.289 0.000 0.836 264 Q CB -0.467 28.314 28.738 0.073 0.000 0.896 264 Q HN 0.627 nan 8.270 nan 0.000 0.428 265 A N 0.383 123.543 122.820 0.568 0.000 1.869 265 A HA -0.241 4.079 4.320 0.000 0.000 0.218 265 A C 2.342 180.051 177.584 0.209 0.000 1.203 265 A CA 1.991 54.285 52.037 0.429 0.000 0.638 265 A CB -1.207 18.003 19.000 0.349 0.000 0.831 265 A HN 0.241 nan 8.150 nan 0.000 0.450 266 V N -0.290 119.716 119.914 0.152 0.000 2.324 266 V HA -0.284 3.836 4.120 0.000 0.000 0.250 266 V C 2.554 178.659 176.094 0.019 0.000 1.060 266 V CA 2.187 64.518 62.300 0.051 0.000 1.042 266 V CB -0.920 30.936 31.823 0.055 0.000 0.650 266 V HN 0.405 nan 8.190 nan 0.000 0.450 267 V N 0.043 120.005 119.914 0.081 0.000 2.515 267 V HA -0.186 3.934 4.120 0.000 0.000 0.250 267 V C 2.585 178.716 176.094 0.063 0.000 1.058 267 V CA 1.780 64.129 62.300 0.081 0.000 1.064 267 V CB -1.061 30.834 31.823 0.119 0.000 0.675 267 V HN 0.557 nan 8.190 nan 0.000 0.461 268 A N 0.152 123.006 122.820 0.057 0.000 1.872 268 A HA 0.032 4.352 4.320 0.000 0.000 0.214 268 A C 2.445 179.853 177.584 -0.292 0.000 1.187 268 A CA 1.710 53.729 52.037 -0.030 0.000 0.614 268 A CB -0.790 18.191 19.000 -0.032 0.000 0.826 268 A HN 0.514 nan 8.150 nan 0.000 0.442 269 A N 0.057 122.489 122.820 -0.647 0.000 1.883 269 A HA -0.189 4.131 4.320 0.000 0.000 0.217 269 A C 2.229 179.730 177.584 -0.137 0.000 1.186 269 A CA 1.564 53.066 52.037 -0.890 0.000 0.624 269 A CB -0.546 17.766 19.000 -1.147 0.000 0.822 269 A HN 0.520 nan 8.150 nan 0.000 0.444 270 R N -0.925 119.544 120.500 -0.051 0.000 2.127 270 R HA -0.162 4.178 4.340 0.000 0.000 0.238 270 R C 2.133 178.538 176.300 0.175 0.000 1.134 270 R CA 1.551 57.716 56.100 0.109 0.000 0.975 270 R CB -0.199 30.135 30.300 0.057 0.000 0.865 270 R HN 0.619 nan 8.270 nan 0.000 0.447 271 E N 0.978 121.238 120.200 0.101 0.000 2.076 271 E HA -0.041 4.309 4.350 0.000 0.000 0.190 271 E C 1.821 178.492 176.600 0.117 0.000 0.979 271 E CA 0.816 57.280 56.400 0.106 0.000 0.807 271 E CB -0.046 29.708 29.700 0.090 0.000 0.761 271 E HN 0.212 nan 8.360 nan 0.000 0.454 272 I N 0.303 120.945 120.570 0.121 0.000 2.208 272 I HA -0.253 3.917 4.170 0.000 0.000 0.245 272 I C 2.324 178.515 176.117 0.122 0.000 1.097 272 I CA 1.180 62.567 61.300 0.146 0.000 1.363 272 I CB -0.463 37.642 38.000 0.174 0.000 1.051 272 I HN 0.379 nan 8.210 nan 0.000 0.413 273 W N 2.490 123.787 121.300 -0.004 0.000 2.378 273 W HA -0.185 4.475 4.660 0.000 0.000 0.313 273 W C 2.644 179.120 176.519 -0.070 0.000 1.197 273 W CA 1.342 58.595 57.345 -0.152 0.000 1.304 273 W CB -0.393 29.003 29.460 -0.107 0.000 1.148 273 W HN 0.058 nan 8.180 nan 0.000 0.494 274 R N 0.127 120.665 120.500 0.064 0.000 2.081 274 R HA -0.170 4.170 4.340 0.000 0.000 0.235 274 R C 2.390 178.648 176.300 -0.070 0.000 1.131 274 R CA 2.603 58.697 56.100 -0.010 0.000 0.960 274 R CB -0.528 29.835 30.300 0.105 0.000 0.856 274 R HN 0.303 nan 8.270 nan 0.000 0.436 275 T N -2.886 111.659 114.554 -0.014 0.000 3.044 275 T HA 0.141 4.491 4.350 0.000 0.000 0.255 275 T C 1.819 176.545 174.700 0.044 0.000 1.073 275 T CA 0.342 62.455 62.100 0.022 0.000 1.125 275 T CB 0.164 69.070 68.868 0.063 0.000 0.908 275 T HN 0.142 nan 8.240 nan 0.000 0.480 276 I N 0.459 121.037 120.570 0.013 0.000 3.393 276 I HA 0.179 4.349 4.170 0.000 0.000 0.250 276 I C 2.232 178.321 176.117 -0.046 0.000 1.122 276 I CA -0.061 61.304 61.300 0.109 0.000 1.484 276 I CB 0.116 38.212 38.000 0.161 0.000 1.468 276 I HN 0.041 nan 8.210 nan 0.000 0.461 277 N N 1.342 119.854 118.700 -0.313 0.000 2.106 277 N HA -0.135 4.605 4.740 0.000 0.000 0.188 277 N C 1.844 176.817 175.510 -0.896 0.000 1.029 277 N CA 1.113 53.811 53.050 -0.586 0.000 0.848 277 N CB -0.386 37.693 38.487 -0.680 0.000 1.007 277 N HN 0.228 nan 8.380 nan 0.000 0.423 278 R N 1.005 120.729 120.500 -1.293 0.000 2.083 278 R HA -0.082 4.258 4.340 0.000 0.000 0.237 278 R C -0.765 175.249 176.300 -0.477 0.000 1.137 278 R CA 1.375 56.834 56.100 -1.068 0.000 0.951 278 R CB -0.914 28.810 30.300 -0.960 0.000 0.851 278 R HN 0.168 nan 8.270 nan 0.000 0.434 279 P HA -0.110 nan 4.420 nan 0.000 0.215 279 P C 0.525 177.716 177.300 -0.181 0.000 1.153 279 P CA 1.308 64.341 63.100 -0.111 0.000 0.853 279 P CB -0.149 31.600 31.700 0.081 0.000 0.788 280 N N -0.613 117.833 118.700 -0.423 0.000 2.069 280 N HA -0.162 4.578 4.740 0.000 0.000 0.191 280 N C 1.563 176.831 175.510 -0.404 0.000 1.031 280 N CA 0.998 53.584 53.050 -0.774 0.000 0.852 280 N CB -1.045 36.763 38.487 -1.131 0.000 1.018 280 N HN -0.093 nan 8.380 nan 0.000 0.423 281 L N 0.294 121.316 121.223 -0.335 0.000 1.970 281 L HA -0.094 4.246 4.340 0.000 0.000 0.212 281 L C 2.064 178.867 176.870 -0.112 0.000 1.071 281 L CA 1.636 56.362 54.840 -0.190 0.000 0.751 281 L CB -1.033 40.919 42.059 -0.178 0.000 0.889 281 L HN 0.073 nan 8.230 nan 0.000 0.432 282 V N -0.090 119.753 119.914 -0.119 0.000 2.343 282 V HA -0.268 3.853 4.120 0.000 0.000 0.247 282 V C 2.534 178.598 176.094 -0.050 0.000 1.051 282 V CA 2.195 64.456 62.300 -0.065 0.000 1.036 282 V CB -0.732 31.056 31.823 -0.058 0.000 0.654 282 V HN 0.533 nan 8.190 nan 0.000 0.451 283 E N -0.039 120.126 120.200 -0.059 0.000 2.086 283 E HA -0.075 4.275 4.350 0.000 0.000 0.190 283 E C 1.830 178.411 176.600 -0.031 0.000 0.975 283 E CA 1.097 57.482 56.400 -0.024 0.000 0.813 283 E CB -0.041 29.673 29.700 0.023 0.000 0.768 283 E HN 0.614 nan 8.360 nan 0.000 0.457 284 N N -0.096 118.558 118.700 -0.076 0.000 2.510 284 N HA 0.117 4.857 4.740 0.000 0.000 0.186 284 N C 1.855 177.340 175.510 -0.040 0.000 1.051 284 N CA 0.402 53.414 53.050 -0.063 0.000 0.877 284 N CB 0.592 39.017 38.487 -0.104 0.000 1.183 284 N HN 0.099 nan 8.380 nan 0.000 0.443 285 I N 1.180 121.726 120.570 -0.040 0.000 2.364 285 I HA -0.041 4.129 4.170 0.000 0.000 0.241 285 I C 2.219 178.419 176.117 0.137 0.000 1.082 285 I CA 0.459 61.789 61.300 0.050 0.000 1.401 285 I CB -0.224 37.792 38.000 0.027 0.000 1.126 285 I HN -0.081 nan 8.210 nan 0.000 0.429 286 L N 1.089 122.369 121.223 0.094 0.000 2.089 286 L HA -0.186 4.154 4.340 0.000 0.000 0.213 286 L C -0.442 176.392 176.870 -0.060 0.000 1.079 286 L CA 1.809 56.672 54.840 0.038 0.000 0.758 286 L CB -1.482 40.583 42.059 0.009 0.000 0.891 286 L HN 0.188 nan 8.230 nan 0.000 0.433 287 P HA -0.139 nan 4.420 nan 0.000 0.228 287 P C 1.302 178.569 177.300 -0.055 0.000 1.151 287 P CA 1.455 64.527 63.100 -0.046 0.000 0.770 287 P CB -0.134 31.551 31.700 -0.025 0.000 0.786 288 T N -4.614 109.914 114.554 -0.042 0.000 3.060 288 T HA 0.085 4.435 4.350 0.000 0.000 0.249 288 T C 1.817 176.443 174.700 -0.124 0.000 1.079 288 T CA -0.215 61.867 62.100 -0.029 0.000 1.013 288 T CB -0.382 68.520 68.868 0.057 0.000 0.975 288 T HN -0.044 nan 8.240 nan 0.000 0.518 289 R N 1.899 122.177 120.500 -0.370 0.000 2.105 289 R HA -0.041 4.299 4.340 0.000 0.000 0.239 289 R C -0.934 175.173 176.300 -0.321 0.000 1.135 289 R CA 1.570 57.251 56.100 -0.699 0.000 0.967 289 R CB -1.300 28.369 30.300 -1.052 0.000 0.861 289 R HN 0.361 nan 8.270 nan 0.000 0.442 290 P HA -0.094 nan 4.420 nan 0.000 0.220 290 P C 0.641 177.978 177.300 0.061 0.000 1.148 290 P CA 1.292 64.369 63.100 -0.039 0.000 0.803 290 P CB -0.081 31.612 31.700 -0.011 0.000 0.782 291 R N -0.968 119.535 120.500 0.004 0.000 2.280 291 R HA 0.281 4.621 4.340 0.000 0.000 0.195 291 R C 0.869 177.179 176.300 0.016 0.000 0.935 291 R CA -0.085 56.027 56.100 0.021 0.000 1.033 291 R CB -0.145 30.159 30.300 0.007 0.000 0.964 291 R HN 0.105 nan 8.270 nan 0.000 0.489 292 A N 0.909 123.731 122.820 0.003 0.000 2.531 292 A HA 0.040 4.360 4.320 0.000 0.000 0.236 292 A C 1.068 178.619 177.584 -0.055 0.000 1.062 292 A CA 0.161 52.191 52.037 -0.012 0.000 0.760 292 A CB 0.387 19.407 19.000 0.032 0.000 0.995 292 A HN 0.162 nan 8.150 nan 0.000 0.501 293 T N 1.093 115.526 114.554 -0.202 0.000 2.821 293 T HA 0.032 4.382 4.350 0.000 0.000 0.267 293 T C 0.366 174.936 174.700 -0.216 0.000 1.046 293 T CA 1.616 63.525 62.100 -0.318 0.000 1.139 293 T CB -0.278 68.070 68.868 -0.867 0.000 0.871 293 T HN 0.520 nan 8.240 nan 0.000 0.454 294 L N 1.172 122.274 121.223 -0.202 0.000 2.470 294 L HA 0.574 4.914 4.340 0.000 0.000 0.268 294 L C -1.433 175.423 176.870 -0.024 0.000 0.964 294 L CA -0.780 54.025 54.840 -0.059 0.000 0.839 294 L CB 2.037 44.117 42.059 0.036 0.000 1.276 294 L HN -0.188 nan 8.230 nan 0.000 0.403 295 V N 5.815 125.708 119.914 -0.035 0.000 2.427 295 V HA 0.486 4.606 4.120 0.000 0.000 0.286 295 V C -0.599 175.462 176.094 -0.055 0.000 1.034 295 V CA -0.541 61.760 62.300 0.001 0.000 0.893 295 V CB 1.602 33.393 31.823 -0.052 0.000 0.982 295 V HN 0.491 nan 8.190 nan 0.000 0.452 296 L N 5.960 127.173 121.223 -0.017 0.000 2.276 296 L HA 0.517 4.857 4.340 0.000 0.000 0.286 296 L C 0.233 177.099 176.870 -0.007 0.000 1.024 296 L CA -0.205 54.587 54.840 -0.080 0.000 0.826 296 L CB 1.049 43.052 42.059 -0.093 0.000 1.211 296 L HN 0.437 nan 8.230 nan 0.000 0.422 297 R N 3.934 124.418 120.500 -0.028 0.000 2.196 297 R HA 0.304 4.644 4.340 0.000 0.000 0.340 297 R C -0.351 175.974 176.300 0.041 0.000 1.043 297 R CA -0.277 55.834 56.100 0.017 0.000 0.883 297 R CB 0.463 30.757 30.300 -0.010 0.000 1.078 297 R HN 0.512 nan 8.270 nan 0.000 0.462 298 K N 2.150 122.613 120.400 0.106 0.000 2.118 298 K HA 0.205 4.525 4.320 0.000 0.000 0.264 298 K C -0.458 176.239 176.600 0.162 0.000 1.000 298 K CA -0.628 55.755 56.287 0.159 0.000 0.929 298 K CB 0.892 33.568 32.500 0.293 0.000 1.021 298 K HN 0.417 nan 8.250 nan 0.000 0.463 299 D N -0.281 120.212 120.400 0.155 0.000 2.442 299 D HA 0.244 4.884 4.640 0.000 0.000 0.254 299 D C 0.906 177.324 176.300 0.198 0.000 1.069 299 D CA -0.326 53.747 54.000 0.122 0.000 1.017 299 D CB 1.350 42.197 40.800 0.078 0.000 1.172 299 D HN 0.510 nan 8.370 nan 0.000 0.561 300 A N 0.593 123.486 122.820 0.122 0.000 1.971 300 A HA -0.225 4.095 4.320 0.000 0.000 0.222 300 A C 1.116 178.825 177.584 0.209 0.000 1.182 300 A CA 2.286 54.408 52.037 0.143 0.000 0.649 300 A CB -0.650 18.379 19.000 0.049 0.000 0.818 300 A HN 0.640 nan 8.150 nan 0.000 0.458 301 D N -3.463 117.010 120.400 0.122 0.000 2.325 301 D HA 0.069 4.710 4.640 0.000 0.000 0.234 301 D C 0.603 176.951 176.300 0.080 0.000 1.122 301 D CA 0.300 54.354 54.000 0.091 0.000 0.850 301 D CB -0.557 40.293 40.800 0.083 0.000 0.921 301 D HN 0.604 nan 8.370 nan 0.000 0.513 302 H N -1.917 117.169 119.070 0.026 0.000 4.339 302 H HA -0.199 4.357 4.556 0.000 0.000 0.128 302 H C 0.107 175.400 175.328 -0.057 0.000 0.719 302 H CA 1.087 57.012 56.048 -0.204 0.000 1.252 302 H CB -1.696 27.822 29.762 -0.406 0.000 0.741 302 H HN 0.321 nan 8.280 nan 0.000 0.528 303 S N 0.613 116.373 115.700 0.100 0.000 2.549 303 S HA 0.332 4.802 4.470 0.000 0.000 0.283 303 S C 0.734 175.377 174.600 0.073 0.000 1.320 303 S CA -0.394 57.854 58.200 0.080 0.000 1.058 303 S CB 0.194 63.435 63.200 0.068 0.000 0.882 303 S HN 0.259 nan 8.310 nan 0.000 0.498 304 I N 5.499 126.102 120.570 0.055 0.000 2.297 304 I HA 0.261 4.431 4.170 0.000 0.000 0.291 304 I C 0.624 176.741 176.117 0.000 0.000 1.033 304 I CA -0.331 60.979 61.300 0.016 0.000 1.253 304 I CB 0.755 38.735 38.000 -0.035 0.000 1.396 304 I HN 0.625 nan 8.210 nan 0.000 0.476 305 N N 5.878 124.580 118.700 0.003 0.000 2.197 305 N HA 0.215 4.955 4.740 0.000 0.000 0.201 305 N C 0.162 175.667 175.510 -0.008 0.000 1.148 305 N CA 0.101 53.157 53.050 0.010 0.000 0.883 305 N CB 0.836 39.340 38.487 0.029 0.000 1.012 305 N HN 0.519 nan 8.380 nan 0.000 0.507 306 R N 0.284 120.759 120.500 -0.041 0.000 2.725 306 R HA 0.595 4.935 4.340 0.000 0.000 0.277 306 R C -1.310 174.913 176.300 -0.128 0.000 0.987 306 R CA -0.646 55.422 56.100 -0.053 0.000 0.901 306 R CB 2.018 32.304 30.300 -0.023 0.000 1.207 306 R HN -0.135 nan 8.270 nan 0.000 0.463 307 L N 1.214 122.357 121.223 -0.134 0.000 2.409 307 L HA 0.582 4.923 4.340 0.000 0.000 0.262 307 L C -0.518 176.321 176.870 -0.052 0.000 0.992 307 L CA -0.603 54.102 54.840 -0.226 0.000 0.817 307 L CB 2.037 43.704 42.059 -0.652 0.000 1.350 307 L HN 0.421 nan 8.230 nan 0.000 0.411 308 R N 2.063 122.523 120.500 -0.066 0.000 2.483 308 R HA 0.683 5.024 4.340 0.000 0.000 0.303 308 R C -1.881 174.465 176.300 0.076 0.000 0.987 308 R CA -0.724 55.374 56.100 -0.003 0.000 0.881 308 R CB 1.526 31.740 30.300 -0.143 0.000 1.177 308 R HN 0.590 nan 8.270 nan 0.000 0.451 309 L N 3.590 124.953 121.223 0.234 0.000 2.317 309 L HA 0.523 4.863 4.340 0.000 0.000 0.281 309 L C -0.515 176.528 176.870 0.288 0.000 1.024 309 L CA -0.359 54.647 54.840 0.277 0.000 0.810 309 L CB 1.456 43.786 42.059 0.452 0.000 1.240 309 L HN 0.540 nan 8.230 nan 0.000 0.427 310 R N 3.759 124.383 120.500 0.207 0.000 2.202 310 R HA 0.215 4.555 4.340 0.000 0.000 0.334 310 R C 0.493 176.843 176.300 0.084 0.000 1.036 310 R CA -0.152 56.018 56.100 0.116 0.000 0.878 310 R CB 0.668 30.984 30.300 0.026 0.000 1.067 310 R HN 0.705 nan 8.270 nan 0.000 0.457 311 K N 2.002 122.439 120.400 0.062 0.000 2.374 311 K HA 0.114 4.434 4.320 0.000 0.000 0.196 311 K C -0.055 176.554 176.600 0.015 0.000 1.023 311 K CA 0.166 56.496 56.287 0.071 0.000 1.103 311 K CB 0.509 33.065 32.500 0.093 0.000 0.848 311 K HN 0.171 nan 8.250 nan 0.000 0.528 312 L N 0.000 121.197 121.223 -0.043 0.000 2.949 312 L HA 0.000 4.340 4.340 0.000 0.000 0.249 312 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 312 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502