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 1c7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 R N 2.130 122.608 120.500 -0.037 0.000 2.594 2 R HA 0.697 5.037 4.340 -0.001 0.000 0.272 2 R C -1.035 175.218 176.300 -0.078 0.000 1.074 2 R CA -0.474 55.601 56.100 -0.042 0.000 1.105 2 R CB 0.716 30.992 30.300 -0.040 0.000 1.008 2 R HN 0.540 nan 8.270 nan 0.000 0.472 3 S N 1.772 117.429 115.700 -0.072 0.000 2.541 3 S HA 0.489 4.959 4.470 -0.001 0.000 0.280 3 S C -0.528 173.975 174.600 -0.161 0.000 1.112 3 S CA -0.825 57.274 58.200 -0.168 0.000 0.925 3 S CB 1.431 64.499 63.200 -0.220 0.000 1.067 3 S HN 0.497 nan 8.310 nan 0.000 0.479 4 I N 2.783 123.167 120.570 -0.311 0.000 2.362 4 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 4 I C -1.400 174.559 176.117 -0.263 0.000 0.994 4 I CA -0.602 60.539 61.300 -0.265 0.000 1.158 4 I CB 0.961 38.682 38.000 -0.464 0.000 1.315 4 I HN 0.581 nan 8.210 nan 0.000 0.451 5 Y N 6.714 126.935 120.300 -0.132 0.000 2.504 5 Y HA 0.445 4.994 4.550 -0.001 0.000 0.339 5 Y C -0.070 175.805 175.900 -0.042 0.000 0.974 5 Y CA -0.474 57.598 58.100 -0.047 0.000 1.232 5 Y CB 0.765 39.230 38.460 0.009 0.000 1.108 5 Y HN 0.329 nan 8.280 nan 0.000 0.509 6 L N 4.961 126.221 121.223 0.062 0.000 2.275 6 L HA 0.662 5.002 4.340 -0.001 0.000 0.288 6 L C -0.126 176.793 176.870 0.082 0.000 1.046 6 L CA -0.674 54.203 54.840 0.062 0.000 0.805 6 L CB 0.839 42.924 42.059 0.044 0.000 1.193 6 L HN 0.800 nan 8.230 nan 0.000 0.426 7 C N 2.352 121.702 119.300 0.084 0.000 3.311 7 C HA 0.578 5.038 4.460 -0.001 0.000 0.325 7 C C -0.419 174.591 174.990 0.033 0.000 1.352 7 C CA -1.100 57.965 59.018 0.079 0.000 1.308 7 C CB 2.357 30.193 27.740 0.160 0.000 1.619 7 C HN 0.886 nan 8.230 nan 0.000 0.469 8 R N 0.547 121.020 120.500 -0.046 0.000 2.553 8 R HA 0.500 4.840 4.340 -0.001 0.000 0.263 8 R C 0.144 176.332 176.300 -0.187 0.000 1.066 8 R CA -0.236 55.760 56.100 -0.173 0.000 1.135 8 R CB 0.761 30.860 30.300 -0.335 0.000 1.148 8 R HN 1.000 nan 8.270 nan 0.000 0.558 9 H N -1.420 117.640 119.070 -0.017 0.000 2.703 9 H HA 0.279 4.834 4.556 -0.001 0.000 0.377 9 H C 0.564 175.938 175.328 0.076 0.000 1.392 9 H CA -0.357 55.709 56.048 0.031 0.000 1.458 9 H CB -0.010 29.740 29.762 -0.021 0.000 1.529 9 H HN 0.665 nan 8.280 nan 0.000 0.619 10 G N -0.675 108.269 108.800 0.240 0.000 2.569 10 G HA2 0.072 4.031 3.960 -0.001 0.000 0.249 10 G HA3 0.072 4.031 3.960 -0.001 0.000 0.249 10 G C -0.505 174.578 174.900 0.305 0.000 1.216 10 G CA -0.638 44.606 45.100 0.239 0.000 0.845 10 G HN 0.886 nan 8.290 nan 0.000 0.568 11 E N 0.012 120.411 120.200 0.332 0.000 2.694 11 E HA 0.062 4.412 4.350 -0.001 0.000 0.250 11 E C 0.833 177.554 176.600 0.201 0.000 0.963 11 E CA 0.119 56.627 56.400 0.181 0.000 0.949 11 E CB 0.192 29.936 29.700 0.075 0.000 0.911 11 E HN 0.471 nan 8.360 nan 0.000 0.500 12 S N 3.830 119.654 115.700 0.207 0.000 2.693 12 S HA 0.175 4.644 4.470 -0.001 0.000 0.276 12 S C 0.957 175.603 174.600 0.077 0.000 1.192 12 S CA -0.825 57.448 58.200 0.121 0.000 0.994 12 S CB 1.585 64.818 63.200 0.054 0.000 1.012 12 S HN 0.598 nan 8.310 nan 0.000 0.550 13 E N 0.760 120.989 120.200 0.049 0.000 2.070 13 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 13 E C 1.931 178.552 176.600 0.034 0.000 1.004 13 E CA 1.380 57.802 56.400 0.038 0.000 0.805 13 E CB -0.633 29.083 29.700 0.026 0.000 0.744 13 E HN 0.677 nan 8.360 nan 0.000 0.451 14 L N 0.682 121.922 121.223 0.027 0.000 2.131 14 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 14 L C 2.072 178.967 176.870 0.042 0.000 1.092 14 L CA 0.933 55.787 54.840 0.024 0.000 0.759 14 L CB -0.507 41.556 42.059 0.007 0.000 0.903 14 L HN 0.157 nan 8.230 nan 0.000 0.435 15 N N -0.103 118.635 118.700 0.063 0.000 2.120 15 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 15 N C 1.723 177.266 175.510 0.055 0.000 1.024 15 N CA 0.676 53.773 53.050 0.078 0.000 0.852 15 N CB -0.050 38.503 38.487 0.111 0.000 1.003 15 N HN 0.103 nan 8.380 nan 0.000 0.424 16 L N 1.337 122.589 121.223 0.048 0.000 2.201 16 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 16 L C 1.403 178.295 176.870 0.037 0.000 1.105 16 L CA 1.530 56.393 54.840 0.038 0.000 0.775 16 L CB -0.104 41.978 42.059 0.039 0.000 0.913 16 L HN 0.082 nan 8.230 nan 0.000 0.440 17 R N -1.104 119.418 120.500 0.037 0.000 2.334 17 R HA 0.287 4.626 4.340 -0.001 0.000 0.216 17 R C 1.105 177.429 176.300 0.041 0.000 0.905 17 R CA 0.559 56.679 56.100 0.033 0.000 1.064 17 R CB 0.059 30.374 30.300 0.025 0.000 1.046 17 R HN 0.393 nan 8.270 nan 0.000 0.508 18 G N 2.273 111.105 108.800 0.053 0.000 2.198 18 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 18 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 18 G C -0.105 174.825 174.900 0.049 0.000 1.025 18 G CA 0.253 45.398 45.100 0.076 0.000 0.769 18 G HN 0.278 nan 8.290 nan 0.000 0.507 19 R N -0.353 120.158 120.500 0.018 0.000 2.540 19 R HA 0.698 5.038 4.340 -0.001 0.000 0.287 19 R C 1.128 177.406 176.300 -0.036 0.000 0.980 19 R CA -0.564 55.518 56.100 -0.029 0.000 0.966 19 R CB 1.286 31.574 30.300 -0.020 0.000 1.106 19 R HN 0.524 nan 8.270 nan 0.000 0.480 20 I N -1.351 119.165 120.570 -0.091 0.000 2.797 20 I HA 0.638 4.807 4.170 -0.001 0.000 0.310 20 I C 0.822 176.908 176.117 -0.052 0.000 0.990 20 I CA -0.237 61.024 61.300 -0.065 0.000 1.228 20 I CB 1.026 38.962 38.000 -0.107 0.000 1.406 20 I HN 0.768 nan 8.210 nan 0.000 0.534 21 G N 2.440 111.214 108.800 -0.043 0.000 2.574 21 G HA2 0.162 4.122 3.960 -0.001 0.000 0.282 21 G HA3 0.162 4.122 3.960 -0.001 0.000 0.282 21 G C 0.531 175.391 174.900 -0.068 0.000 1.257 21 G CA 0.288 45.347 45.100 -0.069 0.000 0.956 21 G HN 2.575 nan 8.290 nan 0.000 0.560 22 G N -1.290 107.468 108.800 -0.070 0.000 2.693 22 G HA2 0.302 4.261 3.960 -0.001 0.000 0.226 22 G HA3 0.302 4.261 3.960 -0.001 0.000 0.226 22 G C -0.206 174.658 174.900 -0.061 0.000 1.354 22 G CA 1.067 46.133 45.100 -0.057 0.000 0.873 22 G HN 2.202 nan 8.290 nan 0.000 0.562 23 D N -0.384 119.991 120.400 -0.042 0.000 2.968 23 D HA 0.488 5.128 4.640 -0.001 0.000 0.301 23 D C 0.655 176.943 176.300 -0.021 0.000 1.226 23 D CA 0.668 54.649 54.000 -0.032 0.000 0.746 23 D CB -0.093 40.695 40.800 -0.019 0.000 1.278 23 D HN 0.848 nan 8.370 nan 0.000 0.544 24 S N -0.968 114.715 115.700 -0.027 0.000 2.672 24 S HA 0.839 5.309 4.470 -0.001 0.000 0.276 24 S C 0.923 175.517 174.600 -0.010 0.000 1.207 24 S CA -0.517 57.676 58.200 -0.012 0.000 1.002 24 S CB 1.743 64.940 63.200 -0.006 0.000 0.998 24 S HN 0.197 nan 8.310 nan 0.000 0.542 25 G N -0.130 108.673 108.800 0.006 0.000 2.522 25 G HA2 0.533 4.493 3.960 -0.001 0.000 0.304 25 G HA3 0.533 4.493 3.960 -0.001 0.000 0.304 25 G C -0.275 174.641 174.900 0.028 0.000 1.210 25 G CA -1.296 43.813 45.100 0.014 0.000 0.960 25 G HN 0.777 nan 8.290 nan 0.000 0.497 26 L N 0.594 121.840 121.223 0.038 0.000 2.467 26 L HA 0.226 4.566 4.340 -0.001 0.000 0.270 26 L C 1.380 178.281 176.870 0.051 0.000 1.205 26 L CA -0.504 54.374 54.840 0.063 0.000 0.828 26 L CB 0.718 42.806 42.059 0.048 0.000 1.101 26 L HN 0.686 nan 8.230 nan 0.000 0.479 27 S N 1.387 117.128 115.700 0.069 0.000 2.646 27 S HA 0.445 4.915 4.470 -0.001 0.000 0.273 27 S C 1.033 175.664 174.600 0.051 0.000 1.168 27 S CA -0.196 58.040 58.200 0.059 0.000 1.013 27 S CB 1.114 64.356 63.200 0.070 0.000 1.098 27 S HN 0.669 nan 8.310 nan 0.000 0.544 28 A N 1.620 124.471 122.820 0.052 0.000 1.828 28 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 28 A C 2.243 179.859 177.584 0.053 0.000 1.203 28 A CA 1.894 53.960 52.037 0.049 0.000 0.614 28 A CB -1.281 17.751 19.000 0.053 0.000 0.844 28 A HN 0.971 nan 8.150 nan 0.000 0.445 29 R N 0.027 120.575 120.500 0.080 0.000 2.328 29 R HA 0.079 4.419 4.340 -0.001 0.000 0.207 29 R C 1.720 178.101 176.300 0.135 0.000 1.056 29 R CA 1.272 57.437 56.100 0.108 0.000 1.016 29 R CB -0.847 29.540 30.300 0.144 0.000 0.872 29 R HN 0.360 nan 8.270 nan 0.000 0.471 30 G N 1.530 110.404 108.800 0.122 0.000 2.402 30 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 30 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 30 G C 1.145 176.053 174.900 0.013 0.000 1.162 30 G CA 0.452 45.642 45.100 0.150 0.000 0.777 30 G HN 0.333 nan 8.290 nan 0.000 0.539 31 K N -0.052 120.294 120.400 -0.090 0.000 2.097 31 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 31 K C 2.669 178.959 176.600 -0.517 0.000 1.050 31 K CA 0.906 56.986 56.287 -0.344 0.000 0.938 31 K CB -0.069 32.251 32.500 -0.300 0.000 0.718 31 K HN 0.103 nan 8.250 nan 0.000 0.442 32 Q N -0.098 119.588 119.800 -0.189 0.000 2.135 32 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 32 Q C 1.951 177.885 176.000 -0.111 0.000 0.981 32 Q CA 1.477 57.249 55.803 -0.051 0.000 0.856 32 Q CB -0.385 28.380 28.738 0.045 0.000 0.902 32 Q HN 0.459 nan 8.270 nan 0.000 0.425 33 Y N 0.918 121.031 120.300 -0.312 0.000 2.200 33 Y HA -0.105 4.444 4.550 -0.000 0.000 0.290 33 Y C 2.199 177.933 175.900 -0.276 0.000 1.137 33 Y CA 1.299 59.141 58.100 -0.431 0.000 1.163 33 Y CB -0.463 37.468 38.460 -0.882 0.000 0.988 33 Y HN 0.068 nan 8.280 nan 0.000 0.518 34 A N -0.002 122.566 122.820 -0.419 0.000 1.892 34 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 34 A C 1.984 179.396 177.584 -0.286 0.000 1.188 34 A CA 2.091 53.881 52.037 -0.411 0.000 0.631 34 A CB -1.454 17.324 19.000 -0.369 0.000 0.822 34 A HN 0.615 nan 8.150 nan 0.000 0.447 35 Y N -0.378 119.815 120.300 -0.179 0.000 2.200 35 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 35 Y C 2.961 178.763 175.900 -0.163 0.000 1.137 35 Y CA 0.202 58.223 58.100 -0.133 0.000 1.163 35 Y CB -1.263 37.150 38.460 -0.079 0.000 0.988 35 Y HN 0.320 nan 8.280 nan 0.000 0.518 36 A N -0.337 122.444 122.820 -0.065 0.000 1.972 36 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 36 A C 2.257 179.737 177.584 -0.173 0.000 1.169 36 A CA 1.469 53.437 52.037 -0.115 0.000 0.635 36 A CB -0.960 17.949 19.000 -0.151 0.000 0.810 36 A HN 0.401 nan 8.150 nan 0.000 0.446 37 L N -0.456 120.543 121.223 -0.374 0.000 2.072 37 L HA 0.066 4.405 4.340 -0.001 0.000 0.205 37 L C 2.663 179.477 176.870 -0.094 0.000 1.079 37 L CA 1.987 56.638 54.840 -0.315 0.000 0.752 37 L CB -0.799 40.908 42.059 -0.587 0.000 0.906 37 L HN 0.308 nan 8.230 nan 0.000 0.436 38 A N -0.274 122.491 122.820 -0.091 0.000 1.917 38 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 38 A C 2.115 179.676 177.584 -0.038 0.000 1.182 38 A CA 2.244 54.257 52.037 -0.041 0.000 0.633 38 A CB -0.991 18.016 19.000 0.012 0.000 0.819 38 A HN 0.713 nan 8.150 nan 0.000 0.448 39 N N -1.495 117.196 118.700 -0.016 0.000 2.080 39 N HA -0.151 4.588 4.740 -0.001 0.000 0.189 39 N C 1.698 177.205 175.510 -0.005 0.000 1.036 39 N CA 1.540 54.584 53.050 -0.010 0.000 0.846 39 N CB -0.342 38.150 38.487 0.009 0.000 1.015 39 N HN 0.517 nan 8.380 nan 0.000 0.423 40 F N 2.636 122.532 119.950 -0.090 0.000 2.120 40 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 40 F C 2.105 177.851 175.800 -0.089 0.000 1.095 40 F CA 1.164 59.121 58.000 -0.072 0.000 1.249 40 F CB -0.220 38.739 39.000 -0.068 0.000 0.995 40 F HN -0.043 nan 8.300 nan 0.000 0.480 41 I N 0.569 120.979 120.570 -0.266 0.000 2.179 41 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 41 I C 2.516 178.432 176.117 -0.336 0.000 1.088 41 I CA 1.407 62.474 61.300 -0.388 0.000 1.357 41 I CB -1.393 36.473 38.000 -0.224 0.000 1.051 41 I HN 0.206 nan 8.210 nan 0.000 0.409 42 R N 0.934 121.307 120.500 -0.211 0.000 2.073 42 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 42 R C 2.455 178.647 176.300 -0.179 0.000 1.134 42 R CA 1.951 57.955 56.100 -0.161 0.000 0.952 42 R CB -0.464 29.774 30.300 -0.103 0.000 0.850 42 R HN 0.496 nan 8.270 nan 0.000 0.433 43 S N 0.680 116.262 115.700 -0.197 0.000 2.442 43 S HA -0.127 4.343 4.470 -0.001 0.000 0.236 43 S C 1.759 176.223 174.600 -0.226 0.000 1.007 43 S CA 0.783 58.878 58.200 -0.175 0.000 0.965 43 S CB -0.053 63.069 63.200 -0.129 0.000 0.773 43 S HN 0.231 nan 8.310 nan 0.000 0.504 44 Q N 1.040 120.624 119.800 -0.360 0.000 2.378 44 Q HA 0.140 4.479 4.340 -0.001 0.000 0.205 44 Q C 1.444 177.334 176.000 -0.183 0.000 0.954 44 Q CA 0.703 56.315 55.803 -0.318 0.000 0.901 44 Q CB -0.823 27.631 28.738 -0.473 0.000 0.981 44 Q HN 0.821 nan 8.270 nan 0.000 0.483 45 G N 2.198 110.896 108.800 -0.170 0.000 2.366 45 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.299 45 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.299 45 G C 0.050 174.889 174.900 -0.102 0.000 1.020 45 G CA 0.154 45.185 45.100 -0.114 0.000 1.026 45 G HN 0.320 nan 8.290 nan 0.000 0.512 46 I N 0.989 121.477 120.570 -0.135 0.000 2.529 46 I HA 0.241 4.411 4.170 -0.001 0.000 0.284 46 I C 1.195 177.262 176.117 -0.083 0.000 1.082 46 I CA 0.026 61.259 61.300 -0.111 0.000 1.406 46 I CB 1.173 39.063 38.000 -0.185 0.000 1.405 46 I HN 0.367 nan 8.210 nan 0.000 0.548 47 S N 3.536 119.204 115.700 -0.053 0.000 2.439 47 S HA 0.220 4.689 4.470 -0.001 0.000 0.282 47 S C 0.342 174.920 174.600 -0.037 0.000 1.170 47 S CA -0.711 57.465 58.200 -0.039 0.000 1.054 47 S CB 0.885 64.070 63.200 -0.025 0.000 0.956 47 S HN 0.692 nan 8.310 nan 0.000 0.490 48 S N 1.270 116.949 115.700 -0.036 0.000 3.484 48 S HA -0.166 4.304 4.470 -0.001 0.000 0.384 48 S C -0.102 174.476 174.600 -0.038 0.000 0.932 48 S CA 0.095 58.279 58.200 -0.027 0.000 1.293 48 S CB -1.589 61.605 63.200 -0.010 0.000 0.919 48 S HN 0.938 nan 8.310 nan 0.000 0.540 49 L N 1.525 122.710 121.223 -0.063 0.000 2.410 49 L HA 0.573 4.913 4.340 -0.001 0.000 0.273 49 L C 0.113 176.942 176.870 -0.067 0.000 1.152 49 L CA 0.372 55.157 54.840 -0.093 0.000 0.855 49 L CB 0.672 42.640 42.059 -0.150 0.000 1.129 49 L HN 0.233 nan 8.230 nan 0.000 0.463 50 K N 3.759 124.104 120.400 -0.093 0.000 2.156 50 K HA 0.590 4.910 4.320 -0.001 0.000 0.271 50 K C -1.507 175.019 176.600 -0.122 0.000 0.995 50 K CA -0.419 55.834 56.287 -0.056 0.000 0.890 50 K CB 1.383 33.846 32.500 -0.062 0.000 1.073 50 K HN 0.428 nan 8.250 nan 0.000 0.454 51 V N 5.226 125.175 119.914 0.059 0.000 2.409 51 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 51 V C -0.985 175.361 176.094 0.419 0.000 1.020 51 V CA -0.824 61.547 62.300 0.117 0.000 0.848 51 V CB 0.889 32.806 31.823 0.157 0.000 0.990 51 V HN 0.666 nan 8.190 nan 0.000 0.430 52 W N 2.925 124.294 121.300 0.114 0.000 2.606 52 W HA 0.798 5.457 4.660 -0.001 0.000 0.332 52 W C 0.374 176.942 176.519 0.082 0.000 1.052 52 W CA -0.858 56.567 57.345 0.133 0.000 1.223 52 W CB 1.818 31.253 29.460 -0.042 0.000 1.383 52 W HN 0.668 nan 8.180 nan 0.000 0.524 53 T N -1.794 112.968 114.554 0.346 0.000 2.812 53 T HA 0.723 5.072 4.350 -0.001 0.000 0.294 53 T C 0.010 174.805 174.700 0.159 0.000 1.159 53 T CA -0.730 61.468 62.100 0.163 0.000 1.008 53 T CB 1.576 70.469 68.868 0.042 0.000 1.289 53 T HN 0.326 nan 8.240 nan 0.000 0.514 54 S N -0.710 115.058 115.700 0.113 0.000 2.745 54 S HA 0.392 4.861 4.470 -0.001 0.000 0.292 54 S C 0.414 175.079 174.600 0.109 0.000 1.127 54 S CA -0.738 57.556 58.200 0.157 0.000 1.007 54 S CB 0.331 63.710 63.200 0.299 0.000 1.165 54 S HN 0.766 nan 8.310 nan 0.000 0.544 55 H N -0.453 118.712 119.070 0.160 0.000 2.543 55 H HA 0.367 4.922 4.556 -0.001 0.000 0.269 55 H C -0.333 175.051 175.328 0.093 0.000 1.005 55 H CA 0.253 56.368 56.048 0.112 0.000 1.146 55 H CB -0.353 29.456 29.762 0.078 0.000 1.353 55 H HN 0.407 nan 8.280 nan 0.000 0.595 56 M N 0.230 119.963 119.600 0.221 0.000 2.233 56 M HA 0.109 4.588 4.480 -0.001 0.000 0.355 56 M C 1.525 177.886 176.300 0.101 0.000 1.191 56 M CA -0.184 55.208 55.300 0.153 0.000 1.101 56 M CB 1.565 34.281 32.600 0.193 0.000 1.592 56 M HN -0.091 nan 8.290 nan 0.000 0.461 57 K N 1.926 122.365 120.400 0.065 0.000 2.059 57 K HA -0.261 4.059 4.320 -0.001 0.000 0.212 57 K C 1.679 178.289 176.600 0.016 0.000 1.050 57 K CA 2.103 58.413 56.287 0.039 0.000 0.927 57 K CB -0.281 32.235 32.500 0.027 0.000 0.714 57 K HN 0.654 nan 8.250 nan 0.000 0.447 58 R N 0.792 121.290 120.500 -0.003 0.000 2.105 58 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 58 R C 2.190 178.506 176.300 0.026 0.000 1.135 58 R CA 1.964 58.048 56.100 -0.026 0.000 0.967 58 R CB -1.206 28.968 30.300 -0.211 0.000 0.861 58 R HN 0.282 nan 8.270 nan 0.000 0.442 59 T N -0.482 114.076 114.554 0.005 0.000 2.894 59 T HA 0.088 4.437 4.350 -0.001 0.000 0.258 59 T C 2.138 176.785 174.700 -0.088 0.000 1.043 59 T CA 0.688 62.778 62.100 -0.017 0.000 1.141 59 T CB -0.301 68.528 68.868 -0.065 0.000 0.873 59 T HN 0.156 nan 8.240 nan 0.000 0.449 60 I N 1.729 122.239 120.570 -0.101 0.000 2.099 60 I HA -0.239 3.930 4.170 -0.001 0.000 0.239 60 I C 3.086 179.062 176.117 -0.235 0.000 1.066 60 I CA 1.704 62.861 61.300 -0.238 0.000 1.324 60 I CB -0.540 37.421 38.000 -0.065 0.000 1.037 60 I HN 0.292 nan 8.210 nan 0.000 0.401 61 Q N 0.016 119.761 119.800 -0.091 0.000 2.152 61 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 61 Q C 2.168 178.120 176.000 -0.080 0.000 0.985 61 Q CA 2.157 57.925 55.803 -0.059 0.000 0.863 61 Q CB -0.352 28.375 28.738 -0.018 0.000 0.904 61 Q HN 0.535 nan 8.270 nan 0.000 0.422 62 T N 0.613 115.125 114.554 -0.071 0.000 2.777 62 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 62 T C 1.890 176.525 174.700 -0.108 0.000 1.040 62 T CA 1.166 63.229 62.100 -0.062 0.000 1.141 62 T CB -0.210 68.677 68.868 0.032 0.000 0.868 62 T HN 0.402 nan 8.240 nan 0.000 0.444 63 A N 1.542 124.251 122.820 -0.185 0.000 2.015 63 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 63 A C 2.263 179.777 177.584 -0.117 0.000 1.163 63 A CA 0.961 52.867 52.037 -0.219 0.000 0.646 63 A CB -0.302 18.390 19.000 -0.513 0.000 0.806 63 A HN 0.324 nan 8.150 nan 0.000 0.448 64 E N 0.244 120.376 120.200 -0.113 0.000 2.058 64 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 64 E C 2.250 178.903 176.600 0.087 0.000 0.997 64 E CA 1.339 57.772 56.400 0.055 0.000 0.801 64 E CB -0.578 29.153 29.700 0.050 0.000 0.746 64 E HN 0.593 nan 8.360 nan 0.000 0.450 65 A N 1.167 124.025 122.820 0.062 0.000 2.125 65 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 65 A C 2.263 179.907 177.584 0.101 0.000 1.156 65 A CA 0.723 52.847 52.037 0.145 0.000 0.671 65 A CB -0.562 18.517 19.000 0.131 0.000 0.794 65 A HN 0.159 nan 8.150 nan 0.000 0.459 66 L N -1.923 119.331 121.223 0.053 0.000 2.217 66 L HA 0.005 4.345 4.340 -0.001 0.000 0.211 66 L C 2.313 179.210 176.870 0.045 0.000 1.107 66 L CA 0.936 55.796 54.840 0.034 0.000 0.783 66 L CB -0.662 41.413 42.059 0.026 0.000 0.919 66 L HN 0.600 nan 8.230 nan 0.000 0.442 67 G N 0.011 108.856 108.800 0.075 0.000 2.640 67 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.226 67 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.226 67 G C 0.559 175.499 174.900 0.066 0.000 1.222 67 G CA 0.338 45.475 45.100 0.062 0.000 0.729 67 G HN 0.285 nan 8.290 nan 0.000 0.516 68 V N 1.030 120.979 119.914 0.057 0.000 3.096 68 V HA 0.613 4.733 4.120 -0.001 0.000 0.306 68 V C -0.946 175.206 176.094 0.097 0.000 1.088 68 V CA -1.047 61.283 62.300 0.051 0.000 1.129 68 V CB 0.594 32.433 31.823 0.027 0.000 1.014 68 V HN 0.552 nan 8.190 nan 0.000 0.486 69 P HA 0.291 nan 4.420 nan 0.000 0.271 69 P C -1.339 176.013 177.300 0.087 0.000 1.218 69 P CA 0.254 63.350 63.100 -0.005 0.000 0.780 69 P CB 0.388 32.061 31.700 -0.045 0.000 0.901 70 Y N -1.965 118.384 120.300 0.082 0.000 2.634 70 Y HA 0.721 5.271 4.550 -0.000 0.000 0.340 70 Y C -0.581 175.408 175.900 0.149 0.000 1.058 70 Y CA -1.526 56.651 58.100 0.129 0.000 1.081 70 Y CB 1.484 40.013 38.460 0.114 0.000 1.295 70 Y HN 0.379 nan 8.280 nan 0.000 0.487 71 E N 1.097 121.555 120.200 0.430 0.000 2.234 71 E HA 0.307 4.657 4.350 -0.001 0.000 0.266 71 E C -1.640 175.168 176.600 0.347 0.000 0.877 71 E CA -0.883 55.685 56.400 0.280 0.000 0.758 71 E CB 1.621 31.476 29.700 0.259 0.000 1.170 71 E HN 0.798 nan 8.360 nan 0.000 0.415 72 Q N 3.017 122.909 119.800 0.153 0.000 2.274 72 Q HA 0.271 4.610 4.340 -0.001 0.000 0.256 72 Q C -1.337 174.591 176.000 -0.121 0.000 0.927 72 Q CA -0.283 55.535 55.803 0.027 0.000 0.939 72 Q CB 1.197 29.826 28.738 -0.183 0.000 1.201 72 Q HN 0.362 nan 8.270 nan 0.000 0.426 73 W N 2.349 123.492 121.300 -0.263 0.000 2.471 73 W HA 0.316 4.976 4.660 -0.001 0.000 0.318 73 W C 0.962 177.405 176.519 -0.126 0.000 1.034 73 W CA -0.754 56.455 57.345 -0.227 0.000 1.224 73 W CB 1.201 30.525 29.460 -0.228 0.000 1.335 73 W HN 0.612 nan 8.180 nan 0.000 0.452 74 K N 2.415 122.921 120.400 0.177 0.000 2.148 74 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 74 K C 1.688 178.413 176.600 0.208 0.000 1.050 74 K CA 1.608 58.068 56.287 0.288 0.000 0.942 74 K CB 0.053 32.730 32.500 0.296 0.000 0.724 74 K HN 0.549 nan 8.250 nan 0.000 0.446 75 A N 0.965 123.922 122.820 0.228 0.000 2.216 75 A HA -0.017 4.302 4.320 -0.001 0.000 0.214 75 A C 1.704 179.377 177.584 0.150 0.000 1.160 75 A CA 0.726 52.876 52.037 0.187 0.000 0.725 75 A CB -0.236 18.910 19.000 0.243 0.000 0.784 75 A HN 0.341 nan 8.150 nan 0.000 0.472 76 L N -0.447 120.884 121.223 0.179 0.000 2.640 76 L HA 0.109 4.448 4.340 -0.001 0.000 0.230 76 L C -0.062 176.957 176.870 0.248 0.000 1.123 76 L CA -0.522 54.414 54.840 0.161 0.000 0.900 76 L CB -0.237 41.898 42.059 0.128 0.000 1.146 76 L HN 0.201 nan 8.230 nan 0.000 0.484 77 N N 1.442 120.257 118.700 0.192 0.000 2.441 77 N HA -0.032 4.708 4.740 -0.001 0.000 0.251 77 N C 0.277 175.763 175.510 -0.041 0.000 1.242 77 N CA 0.198 53.316 53.050 0.113 0.000 0.898 77 N CB 0.475 38.998 38.487 0.059 0.000 1.100 77 N HN 0.045 nan 8.380 nan 0.000 0.443 78 E N 0.925 120.854 120.200 -0.452 0.000 2.442 78 E HA 0.042 4.391 4.350 -0.001 0.000 0.260 78 E C -0.014 176.463 176.600 -0.206 0.000 1.148 78 E CA -0.234 55.935 56.400 -0.385 0.000 0.976 78 E CB 0.430 29.755 29.700 -0.625 0.000 0.967 78 E HN 0.478 nan 8.360 nan 0.000 0.454 79 I N 2.345 122.809 120.570 -0.176 0.000 2.710 79 I HA -0.083 4.087 4.170 -0.001 0.000 0.286 79 I C -0.109 175.909 176.117 -0.164 0.000 1.181 79 I CA 0.293 61.474 61.300 -0.199 0.000 1.430 79 I CB 0.411 38.222 38.000 -0.314 0.000 1.367 79 I HN 0.519 nan 8.210 nan 0.000 0.577 80 D N 5.932 126.244 120.400 -0.145 0.000 2.339 80 D HA 0.226 4.866 4.640 -0.001 0.000 0.256 80 D C 0.630 176.881 176.300 -0.082 0.000 1.214 80 D CA 0.122 54.057 54.000 -0.108 0.000 0.877 80 D CB 1.550 42.291 40.800 -0.097 0.000 1.111 80 D HN 0.582 nan 8.370 nan 0.000 0.478 81 A N 3.413 126.214 122.820 -0.032 0.000 2.238 81 A HA 0.440 4.759 4.320 -0.001 0.000 0.208 81 A C 1.524 179.143 177.584 0.058 0.000 1.177 81 A CA 0.811 52.903 52.037 0.091 0.000 0.804 81 A CB -0.814 18.229 19.000 0.071 0.000 0.823 81 A HN 0.922 nan 8.150 nan 0.000 0.482 82 G N -0.918 107.864 108.800 -0.030 0.000 2.556 82 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.283 82 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.283 82 G C 1.160 176.001 174.900 -0.099 0.000 1.177 82 G CA 0.694 45.757 45.100 -0.062 0.000 0.978 82 G HN 0.993 nan 8.290 nan 0.000 0.554 83 V N 0.740 120.565 119.914 -0.148 0.000 3.078 83 V HA -0.042 4.078 4.120 -0.001 0.000 0.265 83 V C 2.472 178.421 176.094 -0.242 0.000 1.122 83 V CA 2.503 64.700 62.300 -0.172 0.000 1.141 83 V CB -0.677 31.041 31.823 -0.175 0.000 0.735 83 V HN 0.848 nan 8.190 nan 0.000 0.498 84 C N 0.570 119.670 119.300 -0.333 0.000 2.673 84 C HA 0.236 4.696 4.460 -0.001 0.000 0.274 84 C C 0.885 175.762 174.990 -0.188 0.000 1.276 84 C CA -0.950 57.853 59.018 -0.359 0.000 1.701 84 C CB -1.481 25.820 27.740 -0.731 0.000 1.836 84 C HN 0.472 nan 8.230 nan 0.000 0.596 85 E N 1.618 121.745 120.200 -0.122 0.000 2.465 85 E HA -0.018 4.331 4.350 -0.001 0.000 0.260 85 E C 0.582 177.138 176.600 -0.073 0.000 0.980 85 E CA 0.708 57.058 56.400 -0.083 0.000 0.927 85 E CB 0.162 29.821 29.700 -0.068 0.000 0.934 85 E HN 0.524 nan 8.360 nan 0.000 0.459 86 E N 0.409 120.567 120.200 -0.069 0.000 3.673 86 E HA -0.246 4.104 4.350 -0.001 0.000 0.309 86 E C -0.039 176.527 176.600 -0.055 0.000 0.819 86 E CA 0.606 56.972 56.400 -0.055 0.000 1.111 86 E CB -0.837 28.838 29.700 -0.041 0.000 1.561 86 E HN 0.513 nan 8.360 nan 0.000 0.450 87 M N 0.547 120.101 119.600 -0.076 0.000 2.368 87 M HA 0.250 4.730 4.480 -0.001 0.000 0.311 87 M C 1.022 177.264 176.300 -0.098 0.000 1.168 87 M CA -0.050 55.215 55.300 -0.058 0.000 1.044 87 M CB 0.953 33.531 32.600 -0.038 0.000 1.506 87 M HN 0.052 nan 8.290 nan 0.000 0.475 88 T N -2.407 112.115 114.554 -0.053 0.000 2.881 88 T HA 0.285 4.634 4.350 -0.001 0.000 0.278 88 T C 0.648 175.308 174.700 -0.066 0.000 0.982 88 T CA -0.507 61.561 62.100 -0.053 0.000 0.989 88 T CB 0.602 69.486 68.868 0.026 0.000 1.058 88 T HN 0.489 nan 8.240 nan 0.000 0.529 89 Y N 0.326 120.680 120.300 0.090 0.000 2.274 89 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 89 Y C 2.765 178.649 175.900 -0.027 0.000 1.145 89 Y CA 1.374 59.542 58.100 0.112 0.000 1.203 89 Y CB -0.323 38.237 38.460 0.167 0.000 0.984 89 Y HN 0.660 nan 8.280 nan 0.000 0.533 90 E N 0.377 120.633 120.200 0.093 0.000 2.031 90 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 90 E C 1.997 178.572 176.600 -0.042 0.000 0.994 90 E CA 1.299 57.688 56.400 -0.018 0.000 0.800 90 E CB -0.296 29.402 29.700 -0.003 0.000 0.752 90 E HN 0.611 nan 8.360 nan 0.000 0.447 91 E N 0.449 120.667 120.200 0.030 0.000 2.130 91 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 91 E C 2.243 178.934 176.600 0.152 0.000 0.998 91 E CA 0.860 57.336 56.400 0.127 0.000 0.806 91 E CB -0.192 29.610 29.700 0.170 0.000 0.738 91 E HN 0.293 nan 8.360 nan 0.000 0.459 92 I N 0.966 121.597 120.570 0.102 0.000 2.202 92 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 92 I C 2.493 178.668 176.117 0.097 0.000 1.091 92 I CA 1.111 62.513 61.300 0.170 0.000 1.368 92 I CB -0.337 37.779 38.000 0.194 0.000 1.058 92 I HN 0.100 nan 8.210 nan 0.000 0.410 93 Q N 0.426 120.133 119.800 -0.155 0.000 2.124 93 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 93 Q C 2.119 178.004 176.000 -0.191 0.000 0.977 93 Q CA 1.732 57.343 55.803 -0.319 0.000 0.850 93 Q CB -0.134 28.299 28.738 -0.508 0.000 0.901 93 Q HN 0.543 nan 8.270 nan 0.000 0.429 94 E N -0.117 119.934 120.200 -0.250 0.000 2.051 94 E HA -0.154 4.195 4.350 -0.001 0.000 0.189 94 E C 1.627 177.950 176.600 -0.462 0.000 0.979 94 E CA 0.695 56.857 56.400 -0.396 0.000 0.803 94 E CB 0.219 29.567 29.700 -0.586 0.000 0.761 94 E HN 0.457 nan 8.360 nan 0.000 0.451 95 H N -1.836 117.155 119.070 -0.132 0.000 2.562 95 H HA 0.044 4.601 4.556 0.000 0.000 0.267 95 H C -0.005 174.972 175.328 -0.585 0.000 0.959 95 H CA 0.605 56.451 56.048 -0.337 0.000 1.204 95 H CB 0.438 29.974 29.762 -0.378 0.000 1.430 95 H HN 0.204 nan 8.280 nan 0.000 0.545 96 Y N 0.760 121.106 120.300 0.077 0.000 2.512 96 Y HA 0.208 4.757 4.550 -0.001 0.000 0.326 96 Y C -1.803 174.166 175.900 0.114 0.000 1.008 96 Y CA -2.031 56.124 58.100 0.092 0.000 1.139 96 Y CB 1.166 39.672 38.460 0.078 0.000 1.137 96 Y HN 0.032 nan 8.280 nan 0.000 0.630 97 P HA -0.179 nan 4.420 nan 0.000 0.215 97 P C 0.781 178.189 177.300 0.179 0.000 1.157 97 P CA 1.736 64.905 63.100 0.116 0.000 0.863 97 P CB 0.634 32.348 31.700 0.024 0.000 0.787 98 E N -0.051 120.243 120.200 0.157 0.000 2.072 98 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 98 E C 2.080 178.781 176.600 0.168 0.000 0.985 98 E CA 1.090 57.575 56.400 0.141 0.000 0.801 98 E CB -0.295 29.475 29.700 0.115 0.000 0.750 98 E HN 0.267 nan 8.360 nan 0.000 0.452 99 E N 0.534 120.892 120.200 0.263 0.000 2.058 99 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 99 E C 1.659 178.426 176.600 0.278 0.000 0.997 99 E CA 0.887 57.491 56.400 0.340 0.000 0.801 99 E CB -0.382 29.599 29.700 0.469 0.000 0.746 99 E HN 0.223 nan 8.360 nan 0.000 0.450 100 F N 0.759 120.841 119.950 0.221 0.000 2.161 100 F HA -0.224 4.302 4.527 -0.002 0.000 0.300 100 F C 2.092 177.935 175.800 0.071 0.000 1.089 100 F CA 1.459 59.590 58.000 0.218 0.000 1.282 100 F CB -0.158 38.962 39.000 0.199 0.000 1.010 100 F HN 0.046 nan 8.300 nan 0.000 0.485 101 A N 0.231 123.192 122.820 0.236 0.000 1.897 101 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 101 A C 2.170 179.688 177.584 -0.109 0.000 1.181 101 A CA 1.403 53.498 52.037 0.097 0.000 0.620 101 A CB -1.088 17.976 19.000 0.106 0.000 0.821 101 A HN 0.453 nan 8.150 nan 0.000 0.443 102 L N -0.887 120.198 121.223 -0.230 0.000 2.265 102 L HA -0.168 4.172 4.340 -0.001 0.000 0.215 102 L C 2.672 179.056 176.870 -0.810 0.000 1.117 102 L CA 1.238 55.802 54.840 -0.460 0.000 0.782 102 L CB -0.443 41.312 42.059 -0.506 0.000 0.914 102 L HN 0.479 nan 8.230 nan 0.000 0.441 103 R N 0.901 120.893 120.500 -0.847 0.000 2.082 103 R HA -0.195 4.144 4.340 -0.001 0.000 0.228 103 R C 1.692 177.849 176.300 -0.239 0.000 1.140 103 R CA 2.355 58.100 56.100 -0.592 0.000 0.920 103 R CB -0.252 29.858 30.300 -0.316 0.000 0.828 103 R HN 0.259 nan 8.270 nan 0.000 0.430 104 D N 0.308 120.598 120.400 -0.183 0.000 2.315 104 D HA -0.224 4.416 4.640 -0.001 0.000 0.211 104 D C 1.799 178.093 176.300 -0.010 0.000 0.977 104 D CA 1.025 54.999 54.000 -0.044 0.000 0.894 104 D CB -0.080 40.704 40.800 -0.027 0.000 0.910 104 D HN 0.397 nan 8.370 nan 0.000 0.490 105 Q N 0.201 119.962 119.800 -0.064 0.000 2.030 105 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 105 Q C -0.026 175.986 176.000 0.021 0.000 0.986 105 Q CA 1.435 57.221 55.803 -0.028 0.000 0.843 105 Q CB 0.276 28.979 28.738 -0.059 0.000 0.904 105 Q HN 0.147 nan 8.270 nan 0.000 0.420 106 D N -0.523 119.897 120.400 0.034 0.000 2.381 106 D HA 0.134 4.774 4.640 -0.001 0.000 0.245 106 D C -0.288 176.088 176.300 0.125 0.000 1.297 106 D CA -0.173 53.885 54.000 0.097 0.000 0.931 106 D CB 0.736 41.601 40.800 0.108 0.000 1.334 106 D HN 0.117 nan 8.370 nan 0.000 0.535 107 K N 2.009 122.476 120.400 0.112 0.000 2.283 107 K HA -0.159 4.160 4.320 -0.001 0.000 0.202 107 K C 1.116 177.799 176.600 0.140 0.000 1.048 107 K CA 0.651 56.986 56.287 0.080 0.000 0.948 107 K CB 0.091 32.558 32.500 -0.055 0.000 0.742 107 K HN 0.400 nan 8.250 nan 0.000 0.458 108 Y N 1.013 121.326 120.300 0.021 0.000 2.184 108 Y HA -0.073 4.476 4.550 -0.001 0.000 0.290 108 Y C 1.595 177.553 175.900 0.097 0.000 1.129 108 Y CA 1.485 59.612 58.100 0.044 0.000 1.144 108 Y CB 0.241 38.701 38.460 -0.001 0.000 0.995 108 Y HN -0.077 nan 8.280 nan 0.000 0.513 109 R N -1.590 118.919 120.500 0.014 0.000 2.290 109 R HA -0.012 4.328 4.340 -0.001 0.000 0.197 109 R C -0.350 175.926 176.300 -0.039 0.000 0.913 109 R CA -0.175 55.876 56.100 -0.082 0.000 1.040 109 R CB -0.165 30.149 30.300 0.023 0.000 0.992 109 R HN 0.184 nan 8.270 nan 0.000 0.500 110 Y N 2.644 122.892 120.300 -0.087 0.000 2.442 110 Y HA 0.064 4.615 4.550 0.001 0.000 0.330 110 Y C -0.099 175.685 175.900 -0.193 0.000 1.129 110 Y CA -0.145 57.887 58.100 -0.113 0.000 1.365 110 Y CB 0.377 38.775 38.460 -0.104 0.000 1.233 110 Y HN -0.178 nan 8.280 nan 0.000 0.529 111 R N 4.972 124.824 120.500 -1.080 0.000 2.637 111 R HA 0.301 4.641 4.340 -0.001 0.000 0.291 111 R C -1.261 174.421 176.300 -1.030 0.000 0.963 111 R CA -1.013 54.584 56.100 -0.838 0.000 0.901 111 R CB 1.329 31.357 30.300 -0.454 0.000 1.160 111 R HN 0.513 nan 8.270 nan 0.000 0.457 112 Y N 1.678 121.652 120.300 -0.542 0.000 2.281 112 Y HA 0.171 4.720 4.550 -0.001 0.000 0.337 112 Y C -1.701 174.032 175.900 -0.278 0.000 1.304 112 Y CA -2.341 55.560 58.100 -0.330 0.000 1.465 112 Y CB 0.071 38.404 38.460 -0.212 0.000 1.350 112 Y HN 0.365 nan 8.280 nan 0.000 0.575 113 P HA 0.011 nan 4.420 nan 0.000 0.262 113 P C -0.559 176.693 177.300 -0.079 0.000 1.199 113 P CA 0.714 63.775 63.100 -0.065 0.000 0.763 113 P CB 0.122 31.774 31.700 -0.080 0.000 0.790 114 K N 0.460 120.819 120.400 -0.069 0.000 3.160 114 K HA -0.144 4.175 4.320 -0.001 0.000 0.280 114 K C 0.746 177.300 176.600 -0.077 0.000 1.154 114 K CA 0.788 57.035 56.287 -0.066 0.000 0.822 114 K CB -1.846 30.623 32.500 -0.053 0.000 1.239 114 K HN 0.715 nan 8.250 nan 0.000 0.489 115 G N 0.077 108.821 108.800 -0.094 0.000 2.788 115 G HA2 0.546 4.505 3.960 -0.001 0.000 0.293 115 G HA3 0.546 4.505 3.960 -0.001 0.000 0.293 115 G C -0.830 173.976 174.900 -0.157 0.000 1.305 115 G CA -0.737 44.303 45.100 -0.100 0.000 1.005 115 G HN 0.110 nan 8.290 nan 0.000 0.496 116 E N -0.961 119.133 120.200 -0.177 0.000 2.254 116 E HA 0.540 4.890 4.350 -0.001 0.000 0.261 116 E C -0.054 176.369 176.600 -0.296 0.000 1.051 116 E CA -0.475 55.798 56.400 -0.212 0.000 0.902 116 E CB 1.623 31.206 29.700 -0.194 0.000 1.168 116 E HN 0.532 nan 8.360 nan 0.000 0.423 117 S N -0.636 114.888 115.700 -0.294 0.000 2.709 117 S HA 0.251 4.721 4.470 -0.001 0.000 0.302 117 S C 0.288 174.682 174.600 -0.343 0.000 1.127 117 S CA -0.643 57.362 58.200 -0.325 0.000 0.905 117 S CB 0.304 63.333 63.200 -0.285 0.000 1.151 117 S HN 0.526 nan 8.310 nan 0.000 0.510 118 Y N 0.481 120.589 120.300 -0.321 0.000 2.352 118 Y HA 0.013 4.563 4.550 -0.001 0.000 0.292 118 Y C 2.613 178.263 175.900 -0.417 0.000 1.136 118 Y CA 1.764 59.691 58.100 -0.289 0.000 1.227 118 Y CB -0.135 38.221 38.460 -0.174 0.000 0.991 118 Y HN 0.912 nan 8.280 nan 0.000 0.545 119 E N 0.061 119.920 120.200 -0.568 0.000 2.072 119 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 119 E C 1.403 177.892 176.600 -0.186 0.000 0.982 119 E CA 1.359 57.467 56.400 -0.488 0.000 0.803 119 E CB 0.060 29.446 29.700 -0.524 0.000 0.755 119 E HN 0.395 nan 8.360 nan 0.000 0.453 120 D N 0.729 121.017 120.400 -0.186 0.000 2.117 120 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 120 D C 2.013 178.259 176.300 -0.090 0.000 0.987 120 D CA 0.584 54.511 54.000 -0.123 0.000 0.829 120 D CB -0.286 40.431 40.800 -0.139 0.000 0.961 120 D HN 0.192 nan 8.370 nan 0.000 0.460 121 L N 0.907 122.065 121.223 -0.109 0.000 2.017 121 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 121 L C 2.324 179.194 176.870 -0.001 0.000 1.073 121 L CA 1.295 56.096 54.840 -0.065 0.000 0.745 121 L CB -0.578 41.420 42.059 -0.102 0.000 0.894 121 L HN -0.132 nan 8.230 nan 0.000 0.432 122 V N -0.451 119.481 119.914 0.031 0.000 2.287 122 V HA -0.364 3.756 4.120 -0.001 0.000 0.248 122 V C 2.602 178.710 176.094 0.023 0.000 1.053 122 V CA 1.959 64.298 62.300 0.066 0.000 1.027 122 V CB -0.728 31.181 31.823 0.142 0.000 0.646 122 V HN 0.601 nan 8.190 nan 0.000 0.447 123 Q N 1.358 121.163 119.800 0.008 0.000 2.014 123 Q HA -0.256 4.083 4.340 -0.001 0.000 0.207 123 Q C 2.246 178.246 176.000 0.001 0.000 0.993 123 Q CA 2.452 58.255 55.803 -0.000 0.000 0.850 123 Q CB -0.482 28.248 28.738 -0.012 0.000 0.916 123 Q HN 0.762 nan 8.270 nan 0.000 0.417 124 R N -0.351 120.149 120.500 0.001 0.000 2.357 124 R HA -0.003 4.336 4.340 -0.001 0.000 0.202 124 R C 1.387 177.707 176.300 0.033 0.000 1.047 124 R CA 1.016 57.127 56.100 0.018 0.000 1.034 124 R CB -0.281 30.029 30.300 0.016 0.000 0.875 124 R HN 0.325 nan 8.270 nan 0.000 0.473 125 L N 0.231 121.463 121.223 0.014 0.000 2.554 125 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 125 L C 1.824 178.673 176.870 -0.034 0.000 1.104 125 L CA 0.160 55.000 54.840 0.000 0.000 0.866 125 L CB -0.033 42.028 42.059 0.003 0.000 1.047 125 L HN 0.239 nan 8.230 nan 0.000 0.468 126 E N 1.187 121.367 120.200 -0.033 0.000 2.033 126 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 126 E C -0.649 175.932 176.600 -0.032 0.000 1.011 126 E CA 1.784 58.145 56.400 -0.064 0.000 0.815 126 E CB -0.883 28.795 29.700 -0.037 0.000 0.755 126 E HN 0.412 nan 8.360 nan 0.000 0.451 127 P HA -0.128 nan 4.420 nan 0.000 0.216 127 P C 1.677 179.052 177.300 0.125 0.000 1.150 127 P CA 1.188 64.348 63.100 0.101 0.000 0.837 127 P CB -0.063 31.726 31.700 0.147 0.000 0.786 128 V N 0.535 120.468 119.914 0.032 0.000 2.332 128 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 128 V C 2.748 178.810 176.094 -0.054 0.000 1.055 128 V CA 1.680 63.825 62.300 -0.257 0.000 1.038 128 V CB -1.117 30.514 31.823 -0.320 0.000 0.651 128 V HN 0.015 nan 8.190 nan 0.000 0.450 129 I N -0.945 119.595 120.570 -0.049 0.000 2.315 129 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 129 I C 2.486 178.605 176.117 0.003 0.000 1.117 129 I CA 1.567 62.823 61.300 -0.073 0.000 1.404 129 I CB -0.250 37.511 38.000 -0.399 0.000 1.071 129 I HN 0.285 nan 8.210 nan 0.000 0.419 130 M N -0.032 119.575 119.600 0.012 0.000 2.086 130 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 130 M C 2.288 178.684 176.300 0.161 0.000 1.067 130 M CA 1.748 57.089 55.300 0.068 0.000 1.116 130 M CB -0.386 32.253 32.600 0.064 0.000 1.348 130 M HN 0.066 nan 8.290 nan 0.000 0.407 131 E N 0.867 121.206 120.200 0.232 0.000 2.072 131 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 131 E C 1.743 178.602 176.600 0.432 0.000 0.985 131 E CA 1.121 57.741 56.400 0.366 0.000 0.801 131 E CB -0.331 29.670 29.700 0.502 0.000 0.750 131 E HN 0.258 nan 8.360 nan 0.000 0.452 132 L N 0.860 122.343 121.223 0.435 0.000 2.127 132 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 132 L C 2.101 179.104 176.870 0.222 0.000 1.089 132 L CA 1.925 56.933 54.840 0.280 0.000 0.757 132 L CB -0.459 41.776 42.059 0.292 0.000 0.899 132 L HN 0.176 nan 8.230 nan 0.000 0.434 133 E N -0.103 120.246 120.200 0.249 0.000 2.107 133 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 133 E C 1.625 178.321 176.600 0.160 0.000 0.982 133 E CA 0.703 57.240 56.400 0.229 0.000 0.809 133 E CB -0.011 29.813 29.700 0.205 0.000 0.756 133 E HN 0.539 nan 8.360 nan 0.000 0.459 134 R N 0.263 120.858 120.500 0.158 0.000 3.192 134 R HA 0.158 4.498 4.340 -0.001 0.000 0.264 134 R C -0.025 176.351 176.300 0.127 0.000 1.464 134 R CA -0.082 56.096 56.100 0.130 0.000 1.309 134 R CB 0.178 30.555 30.300 0.128 0.000 1.283 134 R HN -0.002 nan 8.270 nan 0.000 0.584 135 Q N -0.178 119.685 119.800 0.106 0.000 2.668 135 Q HA 0.294 4.634 4.340 -0.001 0.000 0.298 135 Q C -0.160 175.853 176.000 0.021 0.000 1.071 135 Q CA -0.795 55.050 55.803 0.070 0.000 0.789 135 Q CB 1.837 30.605 28.738 0.050 0.000 1.497 135 Q HN 0.084 nan 8.270 nan 0.000 0.460 136 E N 0.423 120.621 120.200 -0.005 0.000 2.343 136 E HA 0.204 4.553 4.350 -0.001 0.000 0.223 136 E C -0.279 176.294 176.600 -0.045 0.000 0.977 136 E CA 0.200 56.589 56.400 -0.018 0.000 1.027 136 E CB 0.197 29.894 29.700 -0.006 0.000 1.769 136 E HN 0.387 nan 8.360 nan 0.000 0.531 137 N N 1.254 119.928 118.700 -0.045 0.000 2.469 137 N HA 0.296 5.036 4.740 -0.001 0.000 0.253 137 N C -0.863 174.585 175.510 -0.104 0.000 0.970 137 N CA -0.049 52.980 53.050 -0.036 0.000 0.940 137 N CB 1.905 40.387 38.487 -0.009 0.000 1.128 137 N HN -0.104 nan 8.380 nan 0.000 0.503 138 V N 1.969 121.800 119.914 -0.140 0.000 2.823 138 V HA 0.490 4.609 4.120 -0.001 0.000 0.312 138 V C -0.490 175.500 176.094 -0.173 0.000 1.072 138 V CA -1.014 61.100 62.300 -0.310 0.000 0.937 138 V CB 2.325 33.759 31.823 -0.648 0.000 1.013 138 V HN 0.397 nan 8.190 nan 0.000 0.430 139 L N 4.762 125.858 121.223 -0.213 0.000 2.342 139 L HA 0.706 5.046 4.340 -0.001 0.000 0.276 139 L C -0.747 176.076 176.870 -0.078 0.000 0.997 139 L CA -0.064 54.732 54.840 -0.073 0.000 0.838 139 L CB 1.591 43.590 42.059 -0.100 0.000 1.224 139 L HN 0.462 nan 8.230 nan 0.000 0.416 140 V N 7.005 126.904 119.914 -0.025 0.000 2.318 140 V HA 0.381 4.500 4.120 -0.001 0.000 0.271 140 V C 0.365 176.498 176.094 0.065 0.000 1.030 140 V CA -0.260 62.063 62.300 0.039 0.000 0.844 140 V CB 0.963 32.814 31.823 0.046 0.000 1.015 140 V HN 0.613 nan 8.190 nan 0.000 0.460 141 I N 6.018 126.629 120.570 0.069 0.000 2.276 141 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 141 I C 0.821 176.934 176.117 -0.008 0.000 1.109 141 I CA -0.133 61.194 61.300 0.045 0.000 1.229 141 I CB 0.183 38.205 38.000 0.037 0.000 1.452 141 I HN 0.871 nan 8.210 nan 0.000 0.497 142 C N 4.163 123.441 119.300 -0.037 0.000 3.570 142 C HA 0.619 5.079 4.460 -0.001 0.000 0.117 142 C C 0.465 175.259 174.990 -0.327 0.000 2.588 142 C CA -0.396 58.523 59.018 -0.166 0.000 1.911 142 C CB 1.117 28.868 27.740 0.017 0.000 3.282 142 C HN 0.557 nan 8.230 nan 0.000 0.406 143 H N -0.626 118.551 119.070 0.177 0.000 2.906 143 H HA 0.365 4.920 4.556 -0.001 0.000 0.337 143 H C 0.418 175.826 175.328 0.133 0.000 1.257 143 H CA -0.141 56.030 56.048 0.206 0.000 1.192 143 H CB 1.375 31.232 29.762 0.159 0.000 1.912 143 H HN 0.715 nan 8.280 nan 0.000 0.573 144 Q N 0.576 120.540 119.800 0.274 0.000 2.016 144 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 144 Q C 1.821 177.936 176.000 0.192 0.000 0.978 144 Q CA 1.708 57.621 55.803 0.182 0.000 0.833 144 Q CB -0.017 28.819 28.738 0.164 0.000 0.895 144 Q HN 0.698 nan 8.270 nan 0.000 0.427 145 A N -0.122 122.805 122.820 0.177 0.000 1.930 145 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 145 A C 2.195 179.899 177.584 0.201 0.000 1.175 145 A CA 1.291 53.440 52.037 0.187 0.000 0.627 145 A CB -0.605 18.322 19.000 -0.121 0.000 0.815 145 A HN 0.308 nan 8.150 nan 0.000 0.443 146 V N -0.271 119.739 119.914 0.160 0.000 2.261 146 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 146 V C 2.586 178.779 176.094 0.166 0.000 1.047 146 V CA 2.343 64.738 62.300 0.158 0.000 1.015 146 V CB -0.663 31.275 31.823 0.192 0.000 0.642 146 V HN 0.704 nan 8.190 nan 0.000 0.446 147 M N -0.557 119.142 119.600 0.165 0.000 2.149 147 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 147 M C 2.423 178.813 176.300 0.149 0.000 1.064 147 M CA 1.833 57.218 55.300 0.142 0.000 1.102 147 M CB -0.203 32.465 32.600 0.114 0.000 1.369 147 M HN 0.193 nan 8.290 nan 0.000 0.408 148 R N -0.865 119.734 120.500 0.166 0.000 2.081 148 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 148 R C 2.215 178.605 176.300 0.150 0.000 1.131 148 R CA 1.768 57.956 56.100 0.147 0.000 0.960 148 R CB -0.700 29.696 30.300 0.160 0.000 0.856 148 R HN 0.500 nan 8.270 nan 0.000 0.436 149 C N 0.554 119.968 119.300 0.192 0.000 2.446 149 C HA 0.001 4.460 4.460 -0.001 0.000 0.277 149 C C 2.599 177.684 174.990 0.157 0.000 1.275 149 C CA 0.355 59.480 59.018 0.178 0.000 1.727 149 C CB -0.875 26.978 27.740 0.188 0.000 2.010 149 C HN 0.408 nan 8.230 nan 0.000 0.486 150 L N 0.129 121.456 121.223 0.172 0.000 2.027 150 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 150 L C 2.573 179.635 176.870 0.320 0.000 1.074 150 L CA 0.923 55.903 54.840 0.232 0.000 0.745 150 L CB -0.765 41.446 42.059 0.252 0.000 0.898 150 L HN 0.248 nan 8.230 nan 0.000 0.433 151 L N 0.369 121.740 121.223 0.246 0.000 2.083 151 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 151 L C 2.642 179.613 176.870 0.167 0.000 1.083 151 L CA 1.917 56.887 54.840 0.217 0.000 0.752 151 L CB -0.744 41.397 42.059 0.137 0.000 0.899 151 L HN 0.168 nan 8.230 nan 0.000 0.433 152 A N -1.641 121.256 122.820 0.129 0.000 1.933 152 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 152 A C 2.270 179.888 177.584 0.057 0.000 1.175 152 A CA 1.800 53.882 52.037 0.076 0.000 0.628 152 A CB -1.045 17.995 19.000 0.067 0.000 0.814 152 A HN 0.589 nan 8.150 nan 0.000 0.444 153 Y N -0.579 119.674 120.300 -0.078 0.000 2.133 153 Y HA -0.157 4.392 4.550 -0.001 0.000 0.287 153 Y C 1.883 177.621 175.900 -0.271 0.000 1.134 153 Y CA 1.795 59.758 58.100 -0.228 0.000 1.133 153 Y CB -0.529 37.693 38.460 -0.398 0.000 0.987 153 Y HN 0.261 nan 8.280 nan 0.000 0.502 154 F N -0.075 119.844 119.950 -0.051 0.000 2.234 154 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 154 F C 1.778 177.498 175.800 -0.134 0.000 1.087 154 F CA 1.104 59.021 58.000 -0.139 0.000 1.340 154 F CB -0.474 38.518 39.000 -0.013 0.000 1.031 154 F HN 0.020 nan 8.300 nan 0.000 0.500 155 L N -0.496 120.763 121.223 0.060 0.000 2.653 155 L HA 0.091 4.431 4.340 -0.001 0.000 0.231 155 L C -0.024 176.829 176.870 -0.028 0.000 1.153 155 L CA -0.012 54.844 54.840 0.027 0.000 0.933 155 L CB -0.572 41.515 42.059 0.047 0.000 1.175 155 L HN 0.012 nan 8.230 nan 0.000 0.473 156 D N 1.673 122.014 120.400 -0.099 0.000 2.737 156 D HA -0.151 4.489 4.640 -0.001 0.000 0.238 156 D C -0.021 176.241 176.300 -0.063 0.000 1.157 156 D CA 0.752 54.685 54.000 -0.112 0.000 0.694 156 D CB -0.127 40.615 40.800 -0.096 0.000 1.021 156 D HN 0.010 nan 8.370 nan 0.000 0.420 157 K N 0.218 120.587 120.400 -0.050 0.000 2.098 157 K HA 0.499 4.818 4.320 -0.001 0.000 0.258 157 K C 0.652 177.213 176.600 -0.064 0.000 0.973 157 K CA -0.583 55.679 56.287 -0.042 0.000 0.898 157 K CB 1.323 33.809 32.500 -0.023 0.000 1.057 157 K HN 0.288 nan 8.250 nan 0.000 0.447 158 S N -0.432 115.222 115.700 -0.077 0.000 2.617 158 S HA 0.076 4.545 4.470 -0.001 0.000 0.269 158 S C 1.191 175.676 174.600 -0.191 0.000 1.292 158 S CA -0.259 57.871 58.200 -0.116 0.000 1.010 158 S CB 0.983 64.126 63.200 -0.095 0.000 0.944 158 S HN 0.511 nan 8.310 nan 0.000 0.536 159 S N 0.786 116.286 115.700 -0.332 0.000 2.419 159 S HA -0.167 4.302 4.470 -0.001 0.000 0.235 159 S C 0.919 175.248 174.600 -0.451 0.000 1.019 159 S CA 1.248 59.033 58.200 -0.692 0.000 0.982 159 S CB -0.633 61.827 63.200 -1.232 0.000 0.789 159 S HN 0.795 nan 8.310 nan 0.000 0.490 160 D N 1.626 121.895 120.400 -0.218 0.000 2.162 160 D HA -0.008 4.632 4.640 -0.001 0.000 0.203 160 D C 1.997 178.313 176.300 0.028 0.000 0.967 160 D CA 1.001 54.965 54.000 -0.059 0.000 0.840 160 D CB -0.216 40.566 40.800 -0.030 0.000 0.972 160 D HN 0.607 nan 8.370 nan 0.000 0.482 161 E N 0.507 120.696 120.200 -0.018 0.000 2.072 161 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 161 E C 2.060 178.663 176.600 0.004 0.000 0.982 161 E CA -0.006 56.412 56.400 0.031 0.000 0.803 161 E CB -0.050 29.644 29.700 -0.010 0.000 0.755 161 E HN 0.040 nan 8.360 nan 0.000 0.453 162 L N 2.191 123.360 121.223 -0.091 0.000 1.997 162 L HA -0.210 4.129 4.340 -0.001 0.000 0.227 162 L C -1.048 175.625 176.870 -0.329 0.000 1.087 162 L CA 2.390 57.140 54.840 -0.150 0.000 0.797 162 L CB -1.628 40.355 42.059 -0.126 0.000 0.902 162 L HN 0.001 nan 8.230 nan 0.000 0.441 163 P HA -0.149 nan 4.420 nan 0.000 0.226 163 P C 0.261 177.103 177.300 -0.764 0.000 1.146 163 P CA 1.506 63.947 63.100 -1.099 0.000 0.773 163 P CB -0.181 30.804 31.700 -1.192 0.000 0.772 164 Y N -2.031 118.170 120.300 -0.165 0.000 2.636 164 Y HA 0.245 4.795 4.550 -0.001 0.000 0.260 164 Y C 0.943 176.812 175.900 -0.051 0.000 1.177 164 Y CA -0.647 57.404 58.100 -0.082 0.000 1.209 164 Y CB -0.480 37.938 38.460 -0.071 0.000 1.166 164 Y HN -0.161 nan 8.280 nan 0.000 0.531 165 L N 1.185 122.428 121.223 0.032 0.000 2.426 165 L HA 0.095 4.435 4.340 -0.001 0.000 0.271 165 L C 0.654 177.552 176.870 0.046 0.000 1.169 165 L CA -0.261 54.602 54.840 0.039 0.000 0.836 165 L CB 0.675 42.750 42.059 0.027 0.000 1.112 165 L HN 0.069 nan 8.230 nan 0.000 0.465 166 K N 2.150 122.573 120.400 0.039 0.000 2.336 166 K HA 0.140 4.460 4.320 -0.001 0.000 0.290 166 K C -1.009 175.609 176.600 0.029 0.000 1.067 166 K CA -0.157 56.147 56.287 0.028 0.000 0.962 166 K CB 0.051 32.559 32.500 0.013 0.000 1.008 166 K HN 0.570 nan 8.250 nan 0.000 0.467 167 C N 7.729 127.049 119.300 0.033 0.000 3.414 167 C HA 0.298 4.758 4.460 -0.001 0.000 0.208 167 C C -2.142 172.856 174.990 0.013 0.000 1.422 167 C CA -1.493 57.545 59.018 0.034 0.000 1.437 167 C CB -0.335 27.442 27.740 0.062 0.000 1.850 167 C HN 0.774 nan 8.230 nan 0.000 0.481 168 P HA 0.203 nan 4.420 nan 0.000 0.273 168 P C -0.243 177.020 177.300 -0.061 0.000 1.250 168 P CA 0.103 63.180 63.100 -0.038 0.000 0.793 168 P CB 1.162 32.827 31.700 -0.057 0.000 1.011 169 L N -0.064 121.095 121.223 -0.108 0.000 2.468 169 L HA 0.191 4.531 4.340 -0.001 0.000 0.254 169 L C 1.231 178.041 176.870 -0.099 0.000 1.171 169 L CA -0.464 54.259 54.840 -0.196 0.000 0.809 169 L CB -0.574 41.283 42.059 -0.337 0.000 1.155 169 L HN 0.625 nan 8.230 nan 0.000 0.473 170 H N -1.052 117.696 119.070 -0.537 0.000 2.655 170 H HA -0.155 4.401 4.556 -0.000 0.000 0.313 170 H C -0.728 174.521 175.328 -0.131 0.000 1.141 170 H CA 0.214 55.845 56.048 -0.696 0.000 1.138 170 H CB -1.410 28.148 29.762 -0.340 0.000 1.446 170 H HN 0.509 nan 8.280 nan 0.000 0.415 171 T N 0.811 115.388 114.554 0.038 0.000 3.011 171 T HA 0.354 4.703 4.350 -0.001 0.000 0.303 171 T C 0.167 174.908 174.700 0.068 0.000 0.997 171 T CA -0.691 61.486 62.100 0.129 0.000 1.007 171 T CB 2.364 71.319 68.868 0.146 0.000 1.017 171 T HN 0.041 nan 8.240 nan 0.000 0.443 172 V N 4.705 124.634 119.914 0.025 0.000 2.465 172 V HA 0.422 4.542 4.120 -0.001 0.000 0.279 172 V C -0.088 176.012 176.094 0.010 0.000 1.045 172 V CA -0.605 61.711 62.300 0.028 0.000 0.938 172 V CB 1.187 32.974 31.823 -0.060 0.000 0.986 172 V HN 0.723 nan 8.190 nan 0.000 0.467 173 L N 5.595 126.834 121.223 0.027 0.000 2.301 173 L HA 0.449 4.788 4.340 -0.001 0.000 0.278 173 L C 0.241 177.059 176.870 -0.087 0.000 1.022 173 L CA -0.315 54.516 54.840 -0.016 0.000 0.854 173 L CB 1.101 43.160 42.059 0.000 0.000 1.226 173 L HN 0.582 nan 8.230 nan 0.000 0.429 174 K N 5.257 125.565 120.400 -0.153 0.000 2.273 174 K HA 0.408 4.727 4.320 -0.001 0.000 0.287 174 K C -0.917 175.510 176.600 -0.290 0.000 1.089 174 K CA -0.420 55.640 56.287 -0.378 0.000 0.909 174 K CB 0.417 32.679 32.500 -0.396 0.000 1.123 174 K HN 0.536 nan 8.250 nan 0.000 0.473 175 L N 4.439 125.466 121.223 -0.327 0.000 2.257 175 L HA 0.282 4.622 4.340 -0.001 0.000 0.290 175 L C -0.243 176.447 176.870 -0.300 0.000 1.044 175 L CA -0.640 54.035 54.840 -0.275 0.000 0.810 175 L CB 1.636 43.496 42.059 -0.332 0.000 1.193 175 L HN 0.567 nan 8.230 nan 0.000 0.425 176 T N 3.605 118.032 114.554 -0.212 0.000 3.042 176 T HA 0.289 4.638 4.350 -0.001 0.000 0.356 176 T C -2.471 172.127 174.700 -0.169 0.000 1.233 176 T CA -1.415 60.573 62.100 -0.186 0.000 1.038 176 T CB 0.896 69.680 68.868 -0.140 0.000 1.089 176 T HN 0.248 nan 8.240 nan 0.000 0.531 177 P HA 0.173 nan 4.420 nan 0.000 0.265 177 P C -0.028 177.181 177.300 -0.151 0.000 1.222 177 P CA -0.132 62.898 63.100 -0.116 0.000 0.767 177 P CB 0.470 32.143 31.700 -0.044 0.000 0.801 178 V N 0.980 120.747 119.914 -0.246 0.000 3.139 178 V HA 0.805 4.925 4.120 -0.001 0.000 0.310 178 V C 1.293 177.207 176.094 -0.300 0.000 1.260 178 V CA -0.120 61.993 62.300 -0.312 0.000 1.064 178 V CB 0.773 32.288 31.823 -0.513 0.000 1.160 178 V HN 0.309 nan 8.190 nan 0.000 0.470 179 A N -0.082 122.579 122.820 -0.265 0.000 1.858 179 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 179 A C 1.881 179.408 177.584 -0.094 0.000 1.190 179 A CA 2.229 54.189 52.037 -0.128 0.000 0.617 179 A CB -1.231 17.749 19.000 -0.034 0.000 0.827 179 A HN 1.572 nan 8.150 nan 0.000 0.443 180 Y N -1.500 118.796 120.300 -0.007 0.000 2.639 180 Y HA 0.377 4.927 4.550 -0.001 0.000 0.297 180 Y C 1.153 177.044 175.900 -0.015 0.000 1.151 180 Y CA 0.104 58.198 58.100 -0.011 0.000 1.335 180 Y CB -0.693 37.761 38.460 -0.011 0.000 0.994 180 Y HN 0.492 nan 8.280 nan 0.000 0.548 181 G N -1.222 107.486 108.800 -0.153 0.000 1.969 181 G HA2 0.059 4.018 3.960 -0.001 0.000 0.055 181 G HA3 0.059 4.018 3.960 -0.001 0.000 0.055 181 G C -1.211 173.596 174.900 -0.155 0.000 0.734 181 G CA -0.325 44.740 45.100 -0.058 0.000 1.109 181 G HN 0.561 nan 8.290 nan 0.000 0.348 182 C N 1.306 120.553 119.300 -0.088 0.000 2.871 182 C HA 0.770 5.230 4.460 -0.001 0.000 0.378 182 C C 0.095 175.081 174.990 -0.008 0.000 1.052 182 C CA -0.518 58.449 59.018 -0.085 0.000 1.250 182 C CB 0.829 28.571 27.740 0.003 0.000 1.689 182 C HN 0.903 nan 8.230 nan 0.000 0.506 183 R N 3.553 124.025 120.500 -0.046 0.000 2.490 183 R HA 0.778 5.117 4.340 -0.001 0.000 0.278 183 R C -0.939 175.352 176.300 -0.014 0.000 1.069 183 R CA -0.174 55.945 56.100 0.031 0.000 1.080 183 R CB 1.135 31.447 30.300 0.021 0.000 1.030 183 R HN 0.681 nan 8.270 nan 0.000 0.491 184 V N 2.502 122.419 119.914 0.005 0.000 2.735 184 V HA 0.412 4.531 4.120 -0.001 0.000 0.310 184 V C -0.752 175.331 176.094 -0.017 0.000 1.061 184 V CA -0.787 61.501 62.300 -0.020 0.000 0.913 184 V CB 1.817 33.639 31.823 -0.000 0.000 1.005 184 V HN 0.819 nan 8.190 nan 0.000 0.428 185 E N 1.525 121.704 120.200 -0.035 0.000 2.274 185 E HA 0.482 4.831 4.350 -0.001 0.000 0.269 185 E C -1.407 175.183 176.600 -0.016 0.000 0.891 185 E CA -0.222 56.168 56.400 -0.016 0.000 0.784 185 E CB 1.981 31.673 29.700 -0.014 0.000 1.225 185 E HN 0.684 nan 8.360 nan 0.000 0.412 186 S N 4.537 120.236 115.700 -0.002 0.000 2.433 186 S HA 0.524 4.994 4.470 -0.001 0.000 0.310 186 S C -0.787 173.812 174.600 -0.002 0.000 1.097 186 S CA -0.543 57.657 58.200 -0.000 0.000 1.103 186 S CB 0.234 63.440 63.200 0.009 0.000 0.992 186 S HN 0.434 nan 8.310 nan 0.000 0.469 187 I N 6.170 126.712 120.570 -0.047 0.000 2.437 187 I HA 0.284 4.454 4.170 -0.001 0.000 0.279 187 I C -0.714 175.361 176.117 -0.071 0.000 1.028 187 I CA -0.523 60.707 61.300 -0.117 0.000 1.142 187 I CB 0.870 38.630 38.000 -0.400 0.000 1.266 187 I HN 0.631 nan 8.210 nan 0.000 0.461 188 Y N 6.943 127.193 120.300 -0.084 0.000 2.335 188 Y HA 0.497 5.047 4.550 -0.000 0.000 0.331 188 Y C -0.498 175.390 175.900 -0.019 0.000 1.094 188 Y CA -0.663 57.415 58.100 -0.036 0.000 1.253 188 Y CB 0.724 39.176 38.460 -0.012 0.000 1.203 188 Y HN 0.379 nan 8.280 nan 0.000 0.508 189 L N 7.041 127.902 121.223 -0.603 0.000 2.321 189 L HA 0.236 4.576 4.340 -0.001 0.000 0.272 189 L C -0.256 176.184 176.870 -0.716 0.000 1.050 189 L CA -0.639 53.922 54.840 -0.464 0.000 0.893 189 L CB 0.245 42.221 42.059 -0.139 0.000 1.272 189 L HN 0.637 nan 8.230 nan 0.000 0.435 190 N N 3.317 121.610 118.700 -0.678 0.000 2.416 190 N HA 0.324 5.064 4.740 -0.001 0.000 0.265 190 N C -0.581 174.874 175.510 -0.092 0.000 1.195 190 N CA -0.147 52.690 53.050 -0.356 0.000 0.943 190 N CB 0.633 39.101 38.487 -0.032 0.000 1.115 190 N HN 0.374 nan 8.380 nan 0.000 0.481 191 V N 0.000 119.920 119.914 0.010 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 191 V CA 0.000 62.337 62.300 0.062 0.000 1.235 191 V CB 0.000 31.841 31.823 0.031 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556