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 3lz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.704 176.600 0.174 0.000 0.988 1 K CA 0.000 56.357 56.287 0.117 0.000 0.838 1 K CB 0.000 32.577 32.500 0.127 0.000 1.064 2 V N 5.230 125.206 119.914 0.104 0.000 2.293 2 V HA 0.335 4.453 4.120 -0.004 0.000 0.275 2 V C -0.627 175.533 176.094 0.109 0.000 1.021 2 V CA -0.651 61.739 62.300 0.151 0.000 0.815 2 V CB 0.417 32.302 31.823 0.103 0.000 1.025 2 V HN 0.563 nan 8.190 nan 0.000 0.448 3 Y N 2.523 122.860 120.300 0.061 0.000 2.307 3 Y HA 0.620 5.167 4.550 -0.005 0.000 0.324 3 Y C 1.135 177.011 175.900 -0.040 0.000 1.238 3 Y CA 0.562 58.637 58.100 -0.040 0.000 1.280 3 Y CB 1.515 39.888 38.460 -0.145 0.000 1.248 3 Y HN 0.632 nan 8.280 nan 0.000 0.508 4 G N 1.786 110.633 108.800 0.079 0.000 2.502 4 G HA2 0.214 4.172 3.960 -0.004 0.000 0.305 4 G HA3 0.214 4.172 3.960 -0.004 0.000 0.305 4 G C 0.556 175.393 174.900 -0.105 0.000 1.190 4 G CA -0.603 44.536 45.100 0.066 0.000 0.933 4 G HN 0.793 nan 8.290 nan 0.000 0.503 5 R N -0.735 119.777 120.500 0.020 0.000 2.080 5 R HA -0.114 4.223 4.340 -0.004 0.000 0.236 5 R C 2.381 178.663 176.300 -0.030 0.000 1.137 5 R CA 2.176 58.283 56.100 0.012 0.000 0.943 5 R CB -0.560 29.915 30.300 0.292 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.154 118.774 118.600 0.033 0.000 2.464 6 c HA 0.037 4.604 4.570 -0.004 0.000 0.278 6 c C 2.407 176.504 174.090 0.012 0.000 1.375 6 c CA 0.226 56.573 56.329 0.030 0.000 1.761 6 c CB -0.557 41.980 42.510 0.045 0.000 1.944 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 1.195 121.404 120.200 0.015 0.000 2.006 7 E HA -0.220 4.128 4.350 -0.004 0.000 0.192 7 E C 2.098 178.756 176.600 0.096 0.000 0.993 7 E CA 1.144 57.574 56.400 0.049 0.000 0.808 7 E CB -0.285 29.440 29.700 0.042 0.000 0.764 7 E HN 0.411 nan 8.360 nan 0.000 0.449 8 L N 1.230 122.506 121.223 0.089 0.000 2.043 8 L HA -0.164 4.174 4.340 -0.004 0.000 0.212 8 L C 2.311 179.074 176.870 -0.178 0.000 1.075 8 L CA 2.471 57.227 54.840 -0.142 0.000 0.752 8 L CB -0.827 40.924 42.059 -0.513 0.000 0.891 8 L HN 0.253 nan 8.230 nan 0.000 0.432 9 A N -0.528 122.215 122.820 -0.128 0.000 1.933 9 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 9 A C 2.461 180.020 177.584 -0.042 0.000 1.175 9 A CA 1.850 53.847 52.037 -0.066 0.000 0.628 9 A CB -1.168 17.832 19.000 0.000 0.000 0.814 9 A HN 0.628 nan 8.150 nan 0.000 0.444 10 A N -0.217 122.591 122.820 -0.021 0.000 1.930 10 A HA 0.196 4.514 4.320 -0.004 0.000 0.217 10 A C 2.487 180.054 177.584 -0.028 0.000 1.175 10 A CA 1.986 54.017 52.037 -0.011 0.000 0.627 10 A CB -0.939 18.065 19.000 0.006 0.000 0.815 10 A HN 0.977 nan 8.150 nan 0.000 0.443 11 A N -0.300 122.502 122.820 -0.030 0.000 1.841 11 A HA -0.115 4.203 4.320 -0.004 0.000 0.214 11 A C 2.225 179.738 177.584 -0.118 0.000 1.195 11 A CA 1.766 53.774 52.037 -0.049 0.000 0.611 11 A CB -0.608 18.383 19.000 -0.014 0.000 0.835 11 A HN 0.489 nan 8.150 nan 0.000 0.443 12 M N -0.869 118.631 119.600 -0.167 0.000 2.346 12 M HA -0.157 4.321 4.480 -0.004 0.000 0.263 12 M C 2.148 178.331 176.300 -0.194 0.000 1.064 12 M CA 1.352 56.516 55.300 -0.227 0.000 1.083 12 M CB -0.319 32.143 32.600 -0.231 0.000 1.399 12 M HN 0.386 nan 8.290 nan 0.000 0.435 13 K N 0.833 121.164 120.400 -0.114 0.000 2.005 13 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 13 K C 2.031 178.584 176.600 -0.079 0.000 1.044 13 K CA 1.094 57.337 56.287 -0.074 0.000 0.942 13 K CB -0.052 32.430 32.500 -0.030 0.000 0.727 13 K HN 0.403 nan 8.250 nan 0.000 0.439 14 R N 0.622 121.079 120.500 -0.070 0.000 2.193 14 R HA -0.068 4.270 4.340 -0.004 0.000 0.229 14 R C 1.690 177.938 176.300 -0.087 0.000 1.110 14 R CA 0.978 57.041 56.100 -0.063 0.000 0.988 14 R CB -0.501 29.772 30.300 -0.045 0.000 0.871 14 R HN 0.125 nan 8.270 nan 0.000 0.458 15 L N 1.461 122.607 121.223 -0.128 0.000 2.627 15 L HA 0.245 4.582 4.340 -0.004 0.000 0.232 15 L C 0.531 177.283 176.870 -0.198 0.000 1.150 15 L CA 0.318 55.061 54.840 -0.163 0.000 0.917 15 L CB 0.079 42.020 42.059 -0.195 0.000 1.104 15 L HN 0.496 nan 8.230 nan 0.000 0.445 16 G N 1.479 110.185 108.800 -0.156 0.000 2.370 16 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.293 16 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.293 16 G C -0.046 174.727 174.900 -0.211 0.000 0.992 16 G CA 0.179 45.201 45.100 -0.130 0.000 1.247 16 G HN 0.254 nan 8.290 nan 0.000 0.505 17 L N 0.546 121.590 121.223 -0.298 0.000 3.154 17 L HA 0.540 4.878 4.340 -0.004 0.000 0.266 17 L C 0.019 176.664 176.870 -0.375 0.000 1.300 17 L CA -0.596 53.906 54.840 -0.563 0.000 1.028 17 L CB 0.673 42.214 42.059 -0.863 0.000 1.412 17 L HN 0.280 nan 8.230 nan 0.000 0.564 18 D N -0.666 119.698 120.400 -0.060 0.000 2.391 18 D HA 0.324 4.962 4.640 -0.004 0.000 0.245 18 D C 0.484 176.888 176.300 0.174 0.000 1.069 18 D CA 0.021 54.084 54.000 0.105 0.000 0.831 18 D CB 0.902 41.741 40.800 0.064 0.000 1.204 18 D HN 0.061 nan 8.370 nan 0.000 0.503 19 N N 1.992 120.845 118.700 0.255 0.000 2.732 19 N HA -0.313 4.424 4.740 -0.004 0.000 0.250 19 N C -0.549 175.083 175.510 0.203 0.000 1.097 19 N CA 0.553 53.720 53.050 0.194 0.000 0.812 19 N CB -1.784 36.768 38.487 0.107 0.000 1.148 19 N HN 0.535 nan 8.380 nan 0.000 0.572 20 Y N 2.841 123.254 120.300 0.189 0.000 2.713 20 Y HA 0.060 4.607 4.550 -0.004 0.000 0.341 20 Y C 1.119 177.198 175.900 0.300 0.000 1.167 20 Y CA 0.267 58.450 58.100 0.137 0.000 1.503 20 Y CB 0.238 38.676 38.460 -0.037 0.000 1.199 20 Y HN 0.062 nan 8.280 nan 0.000 0.525 21 R N 4.044 124.275 120.500 -0.448 0.000 3.776 21 R HA -0.166 4.172 4.340 -0.004 0.000 0.312 21 R C 0.770 177.019 176.300 -0.085 0.000 1.181 21 R CA 0.833 56.758 56.100 -0.292 0.000 0.836 21 R CB -2.091 28.063 30.300 -0.244 0.000 1.324 21 R HN 1.518 nan 8.270 nan 0.000 0.501 22 G N -0.145 108.624 108.800 -0.052 0.000 2.295 22 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.287 22 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.287 22 G C -0.473 174.342 174.900 -0.142 0.000 1.055 22 G CA 0.648 45.696 45.100 -0.086 0.000 0.922 22 G HN 0.396 nan 8.290 nan 0.000 0.503 23 Y N 0.702 121.075 120.300 0.121 0.000 2.331 23 Y HA 0.539 5.086 4.550 -0.004 0.000 0.334 23 Y C 0.966 177.006 175.900 0.234 0.000 0.960 23 Y CA -0.318 57.853 58.100 0.118 0.000 1.130 23 Y CB 1.798 40.253 38.460 -0.009 0.000 1.164 23 Y HN 0.374 nan 8.280 nan 0.000 0.458 24 S N 2.872 118.746 115.700 0.290 0.000 2.585 24 S HA 0.148 4.616 4.470 -0.004 0.000 0.273 24 S C 1.297 176.106 174.600 0.348 0.000 1.339 24 S CA -0.766 57.589 58.200 0.258 0.000 1.028 24 S CB 0.877 64.172 63.200 0.157 0.000 0.906 24 S HN 0.837 nan 8.310 nan 0.000 0.528 25 L N 1.619 123.044 121.223 0.336 0.000 2.051 25 L HA -0.162 4.176 4.340 -0.004 0.000 0.214 25 L C 2.700 179.751 176.870 0.300 0.000 1.076 25 L CA 1.855 56.916 54.840 0.369 0.000 0.758 25 L CB -1.293 40.887 42.059 0.201 0.000 0.890 25 L HN 1.039 nan 8.230 nan 0.000 0.433 26 G N -0.615 108.327 108.800 0.236 0.000 2.485 26 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.221 26 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.221 26 G C 1.351 176.340 174.900 0.148 0.000 1.115 26 G CA 0.726 45.968 45.100 0.238 0.000 0.751 26 G HN 0.410 nan 8.290 nan 0.000 0.567 27 N N 0.222 118.991 118.700 0.114 0.000 2.120 27 N HA -0.115 4.623 4.740 -0.004 0.000 0.188 27 N C 1.979 177.328 175.510 -0.269 0.000 1.024 27 N CA 1.290 54.362 53.050 0.038 0.000 0.852 27 N CB -0.296 38.128 38.487 -0.104 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.351 122.579 121.300 -0.120 0.000 2.379 28 W HA -0.054 4.603 4.660 -0.005 0.000 0.307 28 W C 2.437 178.801 176.519 -0.258 0.000 1.200 28 W CA 0.159 57.338 57.345 -0.277 0.000 1.297 28 W CB -0.923 28.381 29.460 -0.260 0.000 1.140 28 W HN -0.207 nan 8.180 nan 0.000 0.507 29 V N -0.121 119.801 119.914 0.013 0.000 2.287 29 V HA -0.369 3.748 4.120 -0.004 0.000 0.248 29 V C 2.211 178.124 176.094 -0.301 0.000 1.053 29 V CA 1.804 64.048 62.300 -0.094 0.000 1.027 29 V CB -1.448 30.373 31.823 -0.003 0.000 0.646 29 V HN 0.468 nan 8.190 nan 0.000 0.447 30 c N 0.438 118.688 118.600 -0.583 0.000 2.432 30 c HA -0.090 4.478 4.570 -0.004 0.000 0.277 30 c C 3.122 176.974 174.090 -0.397 0.000 1.249 30 c CA 0.894 56.629 56.329 -0.991 0.000 1.725 30 c CB -1.249 40.877 42.510 -0.641 0.000 2.028 30 c HN 0.590 nan 8.230 nan 0.000 0.477 31 A N 0.244 122.991 122.820 -0.122 0.000 1.940 31 A HA 0.062 4.380 4.320 -0.004 0.000 0.219 31 A C 2.433 179.941 177.584 -0.127 0.000 1.176 31 A CA 2.291 54.303 52.037 -0.042 0.000 0.631 31 A CB -1.057 17.798 19.000 -0.241 0.000 0.814 31 A HN 0.865 nan 8.150 nan 0.000 0.446 32 A N -0.417 122.316 122.820 -0.146 0.000 1.930 32 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 32 A C 2.053 179.610 177.584 -0.045 0.000 1.175 32 A CA 2.189 54.202 52.037 -0.039 0.000 0.627 32 A CB -0.357 18.655 19.000 0.020 0.000 0.815 32 A HN 0.449 nan 8.150 nan 0.000 0.443 33 K N -0.496 119.720 120.400 -0.305 0.000 1.985 33 K HA -0.084 4.234 4.320 -0.004 0.000 0.210 33 K C 1.248 177.495 176.600 -0.588 0.000 1.047 33 K CA 1.793 57.548 56.287 -0.887 0.000 0.932 33 K CB -0.595 30.980 32.500 -1.542 0.000 0.716 33 K HN 0.347 nan 8.250 nan 0.000 0.439 34 F N 1.093 120.915 119.950 -0.213 0.000 2.661 34 F HA 0.082 4.606 4.527 -0.005 0.000 0.298 34 F C 1.981 177.764 175.800 -0.029 0.000 1.137 34 F CA 0.580 58.524 58.000 -0.093 0.000 1.454 34 F CB 0.025 38.986 39.000 -0.065 0.000 1.103 34 F HN 0.119 nan 8.300 nan 0.000 0.577 35 E N -0.598 119.670 120.200 0.113 0.000 2.162 35 E HA 0.027 4.374 4.350 -0.004 0.000 0.193 35 E C 1.581 178.230 176.600 0.082 0.000 0.953 35 E CA 1.312 57.787 56.400 0.124 0.000 0.849 35 E CB -0.095 29.689 29.700 0.140 0.000 0.810 35 E HN 0.310 nan 8.360 nan 0.000 0.470 36 S N -0.168 115.553 115.700 0.036 0.000 3.082 36 S HA 0.087 4.554 4.470 -0.004 0.000 0.253 36 S C 0.055 174.658 174.600 0.005 0.000 0.961 36 S CA 0.073 58.297 58.200 0.040 0.000 1.129 36 S CB -0.531 62.711 63.200 0.070 0.000 1.083 36 S HN 0.161 nan 8.310 nan 0.000 0.605 37 N N 1.554 120.193 118.700 -0.101 0.000 2.689 37 N HA -0.246 4.491 4.740 -0.004 0.000 0.263 37 N C -0.240 175.218 175.510 -0.088 0.000 0.987 37 N CA 0.878 53.797 53.050 -0.217 0.000 0.782 37 N CB -2.114 36.310 38.487 -0.106 0.000 0.903 37 N HN 0.532 nan 8.380 nan 0.000 0.547 38 F N -3.368 116.556 119.950 -0.043 0.000 3.112 38 F HA -0.324 4.200 4.527 -0.005 0.000 0.280 38 F C 1.020 176.856 175.800 0.059 0.000 0.863 38 F CA 1.023 59.017 58.000 -0.011 0.000 0.987 38 F CB -2.138 36.876 39.000 0.024 0.000 1.153 38 F HN 0.518 nan 8.300 nan 0.000 0.517 39 N N 0.947 119.775 118.700 0.214 0.000 2.406 39 N HA 0.170 4.908 4.740 -0.004 0.000 0.251 39 N C 1.139 176.758 175.510 0.181 0.000 1.069 39 N CA 0.726 53.890 53.050 0.189 0.000 0.947 39 N CB 0.901 39.471 38.487 0.139 0.000 1.111 39 N HN 0.221 nan 8.380 nan 0.000 0.497 40 T N 0.285 114.967 114.554 0.214 0.000 3.308 40 T HA -0.047 4.300 4.350 -0.004 0.000 0.255 40 T C 0.661 175.464 174.700 0.172 0.000 1.162 40 T CA 0.880 63.082 62.100 0.170 0.000 1.031 40 T CB -0.290 68.708 68.868 0.218 0.000 0.973 40 T HN 0.530 nan 8.240 nan 0.000 0.544 41 H N -0.235 118.896 119.070 0.101 0.000 2.865 41 H HA 0.642 5.196 4.556 -0.004 0.000 0.247 41 H C 0.363 175.732 175.328 0.069 0.000 1.181 41 H CA -0.269 55.834 56.048 0.092 0.000 0.975 41 H CB 0.364 30.175 29.762 0.081 0.000 1.899 41 H HN 0.520 nan 8.280 nan 0.000 0.651 42 A N 0.956 123.877 122.820 0.169 0.000 2.351 42 A HA 0.531 4.849 4.320 -0.004 0.000 0.257 42 A C 0.200 177.802 177.584 0.030 0.000 1.087 42 A CA 0.334 52.431 52.037 0.100 0.000 0.798 42 A CB 0.199 19.245 19.000 0.076 0.000 1.033 42 A HN 0.412 nan 8.150 nan 0.000 0.488 43 T N -0.106 114.432 114.554 -0.026 0.000 3.293 43 T HA 0.431 4.778 4.350 -0.004 0.000 0.320 43 T C -1.245 173.382 174.700 -0.123 0.000 0.995 43 T CA -0.856 61.139 62.100 -0.175 0.000 1.041 43 T CB 0.718 69.446 68.868 -0.233 0.000 1.058 43 T HN 0.522 nan 8.240 nan 0.000 0.453 44 N N 2.492 121.116 118.700 -0.126 0.000 2.446 44 N HA 0.308 5.046 4.740 -0.004 0.000 0.265 44 N C -0.316 175.141 175.510 -0.088 0.000 0.975 44 N CA -0.675 52.334 53.050 -0.067 0.000 0.928 44 N CB 2.478 40.954 38.487 -0.019 0.000 1.160 44 N HN 0.565 nan 8.380 nan 0.000 0.495 45 R N 2.177 122.635 120.500 -0.069 0.000 2.707 45 R HA 0.248 4.586 4.340 -0.004 0.000 0.270 45 R C -0.517 175.762 176.300 -0.034 0.000 1.083 45 R CA 0.079 56.144 56.100 -0.059 0.000 1.182 45 R CB 0.609 30.884 30.300 -0.042 0.000 1.084 45 R HN 0.596 nan 8.270 nan 0.000 0.528 46 N N -0.548 118.134 118.700 -0.030 0.000 2.509 46 N HA 0.145 4.883 4.740 -0.004 0.000 0.280 46 N C 0.357 175.856 175.510 -0.019 0.000 1.306 46 N CA -0.520 52.520 53.050 -0.018 0.000 0.782 46 N CB 1.807 40.286 38.487 -0.014 0.000 1.493 46 N HN 0.487 nan 8.380 nan 0.000 0.498 47 T N 0.548 115.095 114.554 -0.012 0.000 2.516 47 T HA -0.230 4.117 4.350 -0.004 0.000 0.261 47 T C 1.180 175.867 174.700 -0.021 0.000 1.130 47 T CA 1.967 64.061 62.100 -0.011 0.000 1.193 47 T CB -0.631 68.236 68.868 -0.002 0.000 0.864 47 T HN 0.766 nan 8.240 nan 0.000 0.410 48 D N 1.628 122.011 120.400 -0.028 0.000 2.411 48 D HA 0.035 4.673 4.640 -0.004 0.000 0.226 48 D C 1.476 177.743 176.300 -0.056 0.000 0.988 48 D CA 1.189 55.163 54.000 -0.044 0.000 0.938 48 D CB -0.890 39.874 40.800 -0.060 0.000 0.883 48 D HN 0.750 nan 8.370 nan 0.000 0.525 49 G N -0.503 108.269 108.800 -0.047 0.000 2.213 49 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.226 49 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.226 49 G C 0.358 175.229 174.900 -0.048 0.000 0.992 49 G CA 0.323 45.397 45.100 -0.043 0.000 0.632 49 G HN 0.837 nan 8.290 nan 0.000 0.511 50 S N 0.289 115.945 115.700 -0.072 0.000 2.579 50 S HA 0.602 5.070 4.470 -0.004 0.000 0.275 50 S C 0.006 174.582 174.600 -0.039 0.000 1.345 50 S CA 0.775 58.931 58.200 -0.073 0.000 1.031 50 S CB 1.774 64.889 63.200 -0.142 0.000 0.892 50 S HN 0.750 nan 8.310 nan 0.000 0.529 51 T N 1.956 116.506 114.554 -0.007 0.000 2.848 51 T HA 0.399 4.747 4.350 -0.004 0.000 0.285 51 T C -1.405 173.210 174.700 -0.142 0.000 0.995 51 T CA -0.788 61.247 62.100 -0.109 0.000 0.970 51 T CB 1.211 69.998 68.868 -0.135 0.000 0.976 51 T HN 0.592 nan 8.240 nan 0.000 0.441 52 D N 2.284 122.566 120.400 -0.197 0.000 2.277 52 D HA 0.328 4.965 4.640 -0.004 0.000 0.249 52 D C -0.722 175.449 176.300 -0.215 0.000 1.134 52 D CA 0.082 54.044 54.000 -0.063 0.000 0.863 52 D CB 0.678 41.490 40.800 0.021 0.000 1.143 52 D HN 0.426 nan 8.370 nan 0.000 0.458 53 Y N 0.648 120.998 120.300 0.084 0.000 2.393 53 Y HA 0.510 5.058 4.550 -0.004 0.000 0.341 53 Y C 1.327 177.257 175.900 0.050 0.000 0.988 53 Y CA -0.312 57.820 58.100 0.053 0.000 1.078 53 Y CB 1.973 40.451 38.460 0.030 0.000 1.203 53 Y HN 0.633 nan 8.280 nan 0.000 0.453 54 G N 1.911 110.811 108.800 0.168 0.000 2.525 54 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.248 54 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.248 54 G C 0.611 175.561 174.900 0.083 0.000 1.238 54 G CA 0.217 45.377 45.100 0.101 0.000 0.926 54 G HN 0.683 nan 8.290 nan 0.000 0.574 55 I N -0.768 119.829 120.570 0.045 0.000 2.099 55 I HA 0.015 4.183 4.170 -0.004 0.000 0.239 55 I C 1.964 178.085 176.117 0.007 0.000 1.066 55 I CA 1.887 63.191 61.300 0.007 0.000 1.324 55 I CB -0.203 37.743 38.000 -0.090 0.000 1.037 55 I HN 0.380 nan 8.210 nan 0.000 0.401 56 L N 1.855 123.078 121.223 0.000 0.000 2.978 56 L HA 0.276 4.613 4.340 -0.004 0.000 0.239 56 L C 0.135 177.157 176.870 0.254 0.000 1.293 56 L CA 0.045 54.881 54.840 -0.007 0.000 1.085 56 L CB -1.012 40.965 42.059 -0.136 0.000 1.432 56 L HN 0.249 nan 8.230 nan 0.000 0.512 57 Q N 1.175 121.100 119.800 0.209 0.000 2.348 57 Q HA -0.235 4.103 4.340 -0.004 0.000 0.370 57 Q C 0.018 176.189 176.000 0.286 0.000 1.260 57 Q CA 0.973 56.909 55.803 0.222 0.000 1.207 57 Q CB -0.861 27.985 28.738 0.180 0.000 1.397 57 Q HN 0.469 nan 8.270 nan 0.000 0.315 58 I N 1.686 122.432 120.570 0.294 0.000 2.396 58 I HA 0.044 4.211 4.170 -0.004 0.000 0.289 58 I C 1.161 177.498 176.117 0.368 0.000 1.056 58 I CA -0.129 61.348 61.300 0.295 0.000 1.365 58 I CB 0.475 38.618 38.000 0.239 0.000 1.407 58 I HN 0.251 nan 8.210 nan 0.000 0.509 59 N N 4.462 123.405 118.700 0.404 0.000 2.520 59 N HA -0.004 4.733 4.740 -0.004 0.000 0.273 59 N C 1.006 176.699 175.510 0.306 0.000 1.155 59 N CA -0.051 53.212 53.050 0.354 0.000 0.967 59 N CB 1.309 39.975 38.487 0.298 0.000 1.092 59 N HN 0.666 nan 8.380 nan 0.000 0.457 60 S N 3.120 118.925 115.700 0.175 0.000 2.555 60 S HA -0.036 4.432 4.470 -0.004 0.000 0.230 60 S C 1.543 176.038 174.600 -0.174 0.000 0.978 60 S CA 0.198 58.431 58.200 0.054 0.000 0.934 60 S CB 0.106 63.392 63.200 0.143 0.000 0.766 60 S HN 0.545 nan 8.310 nan 0.000 0.533 61 R N 0.303 120.532 120.500 -0.452 0.000 2.240 61 R HA 0.154 4.492 4.340 -0.004 0.000 0.203 61 R C 0.367 176.143 176.300 -0.873 0.000 1.011 61 R CA 0.716 56.312 56.100 -0.840 0.000 1.007 61 R CB -0.336 29.125 30.300 -1.399 0.000 0.911 61 R HN 0.762 nan 8.270 nan 0.000 0.468 62 W N -4.796 116.293 121.300 -0.352 0.000 2.166 62 W HA 0.278 4.936 4.660 -0.004 0.000 0.196 62 W C 0.936 177.029 176.519 -0.710 0.000 0.895 62 W CA -0.765 56.179 57.345 -0.668 0.000 1.069 62 W CB -0.444 28.304 29.460 -1.187 0.000 0.798 62 W HN -0.063 nan 8.180 nan 0.000 0.647 63 W N 1.224 122.650 121.300 0.209 0.000 2.808 63 W HA 0.339 4.997 4.660 -0.003 0.000 0.266 63 W C 0.944 177.495 176.519 0.055 0.000 1.247 63 W CA 0.369 57.792 57.345 0.130 0.000 1.440 63 W CB -0.073 29.470 29.460 0.139 0.000 1.040 63 W HN -0.208 nan 8.180 nan 0.000 0.606 64 c N -0.758 117.943 118.600 0.169 0.000 3.154 64 c HA 0.614 5.182 4.570 -0.004 0.000 0.312 64 c C -0.604 173.473 174.090 -0.022 0.000 1.349 64 c CA -1.173 55.185 56.329 0.049 0.000 1.518 64 c CB 1.301 43.805 42.510 -0.010 0.000 1.934 64 c HN 0.136 nan 8.230 nan 0.000 0.462 65 N N 1.073 119.741 118.700 -0.054 0.000 2.479 65 N HA 0.350 5.087 4.740 -0.004 0.000 0.261 65 N C -0.191 175.265 175.510 -0.091 0.000 0.979 65 N CA -0.052 52.962 53.050 -0.060 0.000 0.930 65 N CB 1.258 39.720 38.487 -0.041 0.000 1.172 65 N HN 0.913 nan 8.380 nan 0.000 0.499 66 D N 1.682 122.037 120.400 -0.076 0.000 2.454 66 D HA 0.159 4.796 4.640 -0.004 0.000 0.219 66 D C 0.769 177.053 176.300 -0.027 0.000 1.081 66 D CA 0.284 54.243 54.000 -0.069 0.000 0.867 66 D CB -0.365 40.407 40.800 -0.046 0.000 1.054 66 D HN 0.553 nan 8.370 nan 0.000 0.500 67 G N 1.595 110.379 108.800 -0.026 0.000 2.385 67 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.294 67 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.294 67 G C 0.494 175.389 174.900 -0.008 0.000 1.070 67 G CA 0.445 45.533 45.100 -0.019 0.000 1.172 67 G HN 0.601 nan 8.290 nan 0.000 0.516 68 R N -1.100 119.396 120.500 -0.008 0.000 2.359 68 R HA 0.033 4.370 4.340 -0.004 0.000 0.242 68 R C -0.097 176.195 176.300 -0.014 0.000 0.809 68 R CA 0.654 56.754 56.100 -0.000 0.000 1.067 68 R CB -0.014 30.300 30.300 0.024 0.000 1.693 68 R HN 0.333 nan 8.270 nan 0.000 0.451 69 T N 4.117 118.652 114.554 -0.031 0.000 2.997 69 T HA 0.289 4.636 4.350 -0.004 0.000 0.311 69 T C -2.408 172.249 174.700 -0.072 0.000 1.079 69 T CA -1.176 60.887 62.100 -0.062 0.000 0.982 69 T CB 1.477 70.290 68.868 -0.091 0.000 1.032 69 T HN 0.058 nan 8.240 nan 0.000 0.581 70 P HA 0.155 nan 4.420 nan 0.000 0.271 70 P C 0.865 178.123 177.300 -0.069 0.000 1.601 70 P CA 0.233 63.301 63.100 -0.053 0.000 0.856 70 P CB -0.251 31.425 31.700 -0.040 0.000 1.820 71 G N -1.765 106.979 108.800 -0.094 0.000 2.825 71 G HA2 0.263 4.221 3.960 -0.004 0.000 0.191 71 G HA3 0.263 4.221 3.960 -0.004 0.000 0.191 71 G C 0.522 175.361 174.900 -0.102 0.000 1.708 71 G CA 0.149 45.181 45.100 -0.113 0.000 0.813 71 G HN 0.179 nan 8.290 nan 0.000 0.799 72 S N -0.072 115.539 115.700 -0.148 0.000 3.541 72 S HA 0.351 4.819 4.470 -0.004 0.000 0.180 72 S C 0.479 175.031 174.600 -0.081 0.000 0.887 72 S CA -0.145 57.997 58.200 -0.098 0.000 1.264 72 S CB 0.079 63.249 63.200 -0.050 0.000 0.873 72 S HN 0.582 nan 8.310 nan 0.000 0.809 73 K N 1.498 121.854 120.400 -0.074 0.000 2.531 73 K HA 0.477 4.795 4.320 -0.004 0.000 0.265 73 K C -0.814 175.753 176.600 -0.055 0.000 1.045 73 K CA -0.677 55.579 56.287 -0.052 0.000 1.040 73 K CB 0.291 32.778 32.500 -0.023 0.000 1.436 73 K HN 0.436 nan 8.250 nan 0.000 0.571 74 N N 0.285 118.971 118.700 -0.024 0.000 2.673 74 N HA 0.056 4.794 4.740 -0.004 0.000 0.265 74 N C 0.095 175.638 175.510 0.055 0.000 1.709 74 N CA -0.059 53.000 53.050 0.015 0.000 0.792 74 N CB 0.400 38.892 38.487 0.008 0.000 1.286 74 N HN 0.306 nan 8.380 nan 0.000 0.506 75 L N 0.095 121.353 121.223 0.058 0.000 2.129 75 L HA -0.159 4.179 4.340 -0.004 0.000 0.212 75 L C 1.999 179.001 176.870 0.220 0.000 1.087 75 L CA 1.380 56.300 54.840 0.133 0.000 0.757 75 L CB -1.440 40.692 42.059 0.122 0.000 0.896 75 L HN 0.614 nan 8.230 nan 0.000 0.434 76 c N -1.260 117.505 118.600 0.275 0.000 2.562 76 c HA 0.096 4.663 4.570 -0.004 0.000 0.266 76 c C 1.523 175.677 174.090 0.106 0.000 1.382 76 c CA -0.182 56.268 56.329 0.201 0.000 1.742 76 c CB -1.926 40.710 42.510 0.210 0.000 1.812 76 c HN 0.745 nan 8.230 nan 0.000 0.559 77 N N -0.103 118.647 118.700 0.084 0.000 2.714 77 N HA -0.222 4.515 4.740 -0.004 0.000 0.253 77 N C -0.898 174.628 175.510 0.026 0.000 1.024 77 N CA 0.250 53.326 53.050 0.043 0.000 0.726 77 N CB -0.729 37.780 38.487 0.038 0.000 0.908 77 N HN 0.585 nan 8.380 nan 0.000 0.542 78 I N 0.266 120.849 120.570 0.023 0.000 2.692 78 I HA 0.428 4.595 4.170 -0.004 0.000 0.293 78 I C -2.336 173.763 176.117 -0.030 0.000 1.200 78 I CA -2.033 59.265 61.300 -0.004 0.000 1.036 78 I CB 2.065 40.066 38.000 0.002 0.000 1.258 78 I HN -0.091 nan 8.210 nan 0.000 0.421 79 P HA 0.130 nan 4.420 nan 0.000 0.276 79 P C 0.708 177.912 177.300 -0.161 0.000 1.235 79 P CA -0.090 62.954 63.100 -0.093 0.000 0.772 79 P CB 0.944 32.601 31.700 -0.073 0.000 0.871 80 c N 2.148 120.578 118.600 -0.282 0.000 2.363 80 c HA -0.170 4.398 4.570 -0.004 0.000 0.274 80 c C 2.899 176.722 174.090 -0.445 0.000 1.183 80 c CA 1.749 57.739 56.329 -0.564 0.000 1.771 80 c CB -2.069 39.697 42.510 -1.241 0.000 2.059 80 c HN 0.609 nan 8.230 nan 0.000 0.455 81 S N 0.641 116.160 115.700 -0.301 0.000 2.441 81 S HA -0.191 4.276 4.470 -0.004 0.000 0.242 81 S C 2.011 176.546 174.600 -0.108 0.000 1.018 81 S CA 1.311 59.421 58.200 -0.150 0.000 0.988 81 S CB -0.420 62.736 63.200 -0.073 0.000 0.778 81 S HN 0.767 nan 8.310 nan 0.000 0.498 82 A N 0.873 123.629 122.820 -0.105 0.000 2.015 82 A HA 0.061 4.379 4.320 -0.004 0.000 0.219 82 A C 1.908 179.458 177.584 -0.057 0.000 1.163 82 A CA 0.891 52.889 52.037 -0.065 0.000 0.646 82 A CB -0.433 18.534 19.000 -0.056 0.000 0.806 82 A HN 0.515 nan 8.150 nan 0.000 0.448 83 L N -1.166 120.016 121.223 -0.069 0.000 2.418 83 L HA 0.132 4.470 4.340 -0.004 0.000 0.218 83 L C 0.086 176.938 176.870 -0.029 0.000 1.125 83 L CA 0.172 54.995 54.840 -0.028 0.000 0.835 83 L CB -0.192 41.874 42.059 0.011 0.000 0.953 83 L HN 0.228 nan 8.230 nan 0.000 0.454 84 L N 1.035 122.204 121.223 -0.090 0.000 2.353 84 L HA 0.278 4.616 4.340 -0.004 0.000 0.269 84 L C -0.049 176.715 176.870 -0.177 0.000 1.085 84 L CA -0.100 54.584 54.840 -0.259 0.000 0.938 84 L CB 0.385 42.151 42.059 -0.488 0.000 1.312 84 L HN 0.134 nan 8.230 nan 0.000 0.429 85 S N -1.291 114.385 115.700 -0.039 0.000 2.611 85 S HA 0.304 4.772 4.470 -0.004 0.000 0.268 85 S C 0.497 175.166 174.600 0.115 0.000 1.156 85 S CA -0.231 58.003 58.200 0.055 0.000 0.817 85 S CB 1.364 64.582 63.200 0.031 0.000 1.122 85 S HN 0.262 nan 8.310 nan 0.000 0.466 86 S N -0.426 115.350 115.700 0.127 0.000 2.461 86 S HA 0.098 4.565 4.470 -0.004 0.000 0.228 86 S C 0.283 175.005 174.600 0.203 0.000 1.005 86 S CA 0.870 59.166 58.200 0.159 0.000 0.942 86 S CB -0.588 62.650 63.200 0.063 0.000 0.776 86 S HN 0.799 nan 8.310 nan 0.000 0.514 87 D N 2.021 122.491 120.400 0.116 0.000 2.479 87 D HA 0.268 4.906 4.640 -0.004 0.000 0.218 87 D C 0.368 176.690 176.300 0.037 0.000 1.131 87 D CA -0.858 53.192 54.000 0.083 0.000 0.916 87 D CB 0.231 41.053 40.800 0.038 0.000 1.022 87 D HN 0.278 nan 8.370 nan 0.000 0.515 88 I N 1.655 122.233 120.570 0.014 0.000 3.607 88 I HA 0.101 4.269 4.170 -0.004 0.000 0.303 88 I C 1.626 177.676 176.117 -0.112 0.000 1.261 88 I CA 0.020 61.271 61.300 -0.083 0.000 1.215 88 I CB -1.027 36.847 38.000 -0.210 0.000 1.043 88 I HN 0.238 nan 8.210 nan 0.000 0.465 89 T N -1.441 113.064 114.554 -0.081 0.000 2.937 89 T HA 0.147 4.495 4.350 -0.004 0.000 0.260 89 T C 1.912 176.554 174.700 -0.097 0.000 1.051 89 T CA 0.790 62.829 62.100 -0.101 0.000 1.141 89 T CB -0.276 68.543 68.868 -0.081 0.000 0.879 89 T HN 0.429 nan 8.240 nan 0.000 0.459 90 A N 1.507 124.286 122.820 -0.068 0.000 1.902 90 A HA 0.041 4.359 4.320 -0.004 0.000 0.217 90 A C 2.710 180.258 177.584 -0.059 0.000 1.181 90 A CA 2.007 54.011 52.037 -0.055 0.000 0.623 90 A CB -1.087 17.889 19.000 -0.039 0.000 0.818 90 A HN 0.561 nan 8.150 nan 0.000 0.443 91 S N -0.694 114.969 115.700 -0.062 0.000 2.383 91 S HA -0.078 4.389 4.470 -0.004 0.000 0.227 91 S C 1.717 176.257 174.600 -0.101 0.000 1.026 91 S CA 1.291 59.459 58.200 -0.052 0.000 0.981 91 S CB -0.212 62.961 63.200 -0.045 0.000 0.818 91 S HN 0.297 nan 8.310 nan 0.000 0.472 92 V N 2.478 122.290 119.914 -0.169 0.000 3.041 92 V HA 0.021 4.139 4.120 -0.004 0.000 0.260 92 V C 1.763 177.680 176.094 -0.295 0.000 1.105 92 V CA 1.011 63.147 62.300 -0.274 0.000 1.125 92 V CB -0.434 31.203 31.823 -0.309 0.000 0.730 92 V HN 0.441 nan 8.190 nan 0.000 0.479 93 N N -1.295 117.285 118.700 -0.200 0.000 2.402 93 N HA -0.054 4.683 4.740 -0.004 0.000 0.174 93 N C 1.767 177.195 175.510 -0.137 0.000 1.027 93 N CA 1.239 54.177 53.050 -0.186 0.000 0.891 93 N CB -0.074 38.329 38.487 -0.139 0.000 1.016 93 N HN 0.472 nan 8.380 nan 0.000 0.439 94 c N 1.346 119.892 118.600 -0.090 0.000 2.466 94 c HA 0.177 4.745 4.570 -0.004 0.000 0.278 94 c C 2.835 176.882 174.090 -0.072 0.000 1.288 94 c CA 1.076 57.379 56.329 -0.043 0.000 1.722 94 c CB -1.076 41.436 42.510 0.003 0.000 2.017 94 c HN 0.435 nan 8.230 nan 0.000 0.488 95 A N 0.639 123.426 122.820 -0.056 0.000 1.917 95 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 95 A C 2.166 179.778 177.584 0.046 0.000 1.182 95 A CA 2.120 54.201 52.037 0.074 0.000 0.633 95 A CB -0.664 18.321 19.000 -0.025 0.000 0.819 95 A HN 0.770 nan 8.150 nan 0.000 0.448 96 K N -0.259 120.020 120.400 -0.202 0.000 2.152 96 K HA -0.149 4.168 4.320 -0.004 0.000 0.206 96 K C 1.963 178.608 176.600 0.075 0.000 1.048 96 K CA 1.658 57.768 56.287 -0.295 0.000 0.933 96 K CB -0.145 31.897 32.500 -0.763 0.000 0.721 96 K HN 0.464 nan 8.250 nan 0.000 0.447 97 K N 0.367 120.768 120.400 0.002 0.000 2.217 97 K HA -0.023 4.294 4.320 -0.004 0.000 0.202 97 K C 1.975 178.546 176.600 -0.047 0.000 1.051 97 K CA 0.875 57.181 56.287 0.032 0.000 0.952 97 K CB 0.049 32.575 32.500 0.045 0.000 0.736 97 K HN 0.139 nan 8.250 nan 0.000 0.453 98 I N 0.713 121.146 120.570 -0.229 0.000 2.333 98 I HA -0.145 4.022 4.170 -0.004 0.000 0.246 98 I C 2.281 178.291 176.117 -0.178 0.000 1.106 98 I CA 0.665 61.642 61.300 -0.539 0.000 1.411 98 I CB -0.197 37.220 38.000 -0.972 0.000 1.082 98 I HN 0.040 nan 8.210 nan 0.000 0.420 99 A N 0.545 123.415 122.820 0.083 0.000 2.172 99 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 99 A C 2.294 179.980 177.584 0.170 0.000 1.154 99 A CA 1.590 53.748 52.037 0.202 0.000 0.701 99 A CB -0.624 18.654 19.000 0.462 0.000 0.789 99 A HN 0.521 nan 8.150 nan 0.000 0.465 100 S N -1.177 114.614 115.700 0.152 0.000 2.558 100 S HA 0.214 4.682 4.470 -0.004 0.000 0.217 100 S C 1.208 175.852 174.600 0.072 0.000 0.975 100 S CA 0.458 58.726 58.200 0.114 0.000 0.912 100 S CB -0.170 63.116 63.200 0.144 0.000 0.776 100 S HN 0.604 nan 8.310 nan 0.000 0.526 101 G N 0.124 108.960 108.800 0.061 0.000 3.939 101 G HA2 0.524 4.482 3.960 -0.004 0.000 0.268 101 G HA3 0.524 4.482 3.960 -0.004 0.000 0.268 101 G C 0.936 175.853 174.900 0.028 0.000 1.172 101 G CA -0.124 45.007 45.100 0.050 0.000 1.614 101 G HN 0.894 nan 8.290 nan 0.000 0.639 102 G N 1.754 110.571 108.800 0.029 0.000 5.353 102 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.283 102 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.283 102 G C 1.424 176.345 174.900 0.035 0.000 1.457 102 G CA 0.433 45.547 45.100 0.024 0.000 0.951 102 G HN 0.451 nan 8.290 nan 0.000 0.731 103 N N 3.351 122.065 118.700 0.023 0.000 2.417 103 N HA 0.116 4.854 4.740 -0.004 0.000 0.187 103 N C 2.018 177.562 175.510 0.057 0.000 1.027 103 N CA 2.506 55.576 53.050 0.033 0.000 0.891 103 N CB -0.763 37.721 38.487 -0.006 0.000 0.956 103 N HN 1.842 nan 8.380 nan 0.000 0.442 104 G N 1.237 110.070 108.800 0.055 0.000 2.622 104 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.307 104 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.307 104 G C 0.565 175.429 174.900 -0.060 0.000 1.226 104 G CA 0.571 45.730 45.100 0.098 0.000 0.997 104 G HN 0.316 nan 8.290 nan 0.000 0.551 105 M N 1.901 121.315 119.600 -0.310 0.000 2.581 105 M HA 0.163 4.641 4.480 -0.004 0.000 0.224 105 M C 1.609 177.815 176.300 -0.157 0.000 1.171 105 M CA 0.069 55.058 55.300 -0.518 0.000 0.993 105 M CB -0.148 31.328 32.600 -1.874 0.000 1.685 105 M HN 0.376 nan 8.290 nan 0.000 0.479 106 N N 1.245 119.971 118.700 0.042 0.000 2.459 106 N HA 0.004 4.742 4.740 -0.004 0.000 0.181 106 N C 1.716 177.272 175.510 0.078 0.000 1.046 106 N CA 0.769 53.939 53.050 0.200 0.000 0.904 106 N CB 0.128 38.709 38.487 0.156 0.000 0.964 106 N HN 0.398 nan 8.380 nan 0.000 0.444 107 A N 0.221 122.963 122.820 -0.130 0.000 2.019 107 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 107 A C 0.668 178.045 177.584 -0.344 0.000 1.164 107 A CA 0.566 52.390 52.037 -0.355 0.000 0.644 107 A CB -0.337 18.194 19.000 -0.781 0.000 0.805 107 A HN 0.304 nan 8.150 nan 0.000 0.449 108 W N 0.805 122.121 121.300 0.027 0.000 2.120 108 W HA 0.372 5.030 4.660 -0.003 0.000 0.371 108 W C 0.677 177.290 176.519 0.156 0.000 0.865 108 W CA -0.922 56.466 57.345 0.073 0.000 1.529 108 W CB 0.113 29.581 29.460 0.014 0.000 1.623 108 W HN 0.037 nan 8.180 nan 0.000 0.325 109 V N 2.809 122.862 119.914 0.232 0.000 2.363 109 V HA -0.382 3.736 4.120 -0.004 0.000 0.254 109 V C 2.340 178.533 176.094 0.164 0.000 1.074 109 V CA 2.738 65.137 62.300 0.164 0.000 1.069 109 V CB -0.985 30.902 31.823 0.107 0.000 0.659 109 V HN 0.573 nan 8.190 nan 0.000 0.455 110 A N -1.457 121.491 122.820 0.213 0.000 1.968 110 A HA -0.207 4.110 4.320 -0.004 0.000 0.217 110 A C 1.834 179.528 177.584 0.183 0.000 1.169 110 A CA 1.503 53.642 52.037 0.172 0.000 0.638 110 A CB -0.642 18.491 19.000 0.222 0.000 0.812 110 A HN 0.751 nan 8.150 nan 0.000 0.446 111 W N 0.519 121.877 121.300 0.095 0.000 2.376 111 W HA -0.142 4.515 4.660 -0.004 0.000 0.324 111 W C 2.308 178.835 176.519 0.014 0.000 1.191 111 W CA 1.960 59.322 57.345 0.029 0.000 1.282 111 W CB -0.563 28.886 29.460 -0.019 0.000 1.185 111 W HN 0.231 nan 8.180 nan 0.000 0.458 112 R N 0.078 120.611 120.500 0.054 0.000 2.196 112 R HA -0.301 4.037 4.340 -0.004 0.000 0.259 112 R C 1.857 178.023 176.300 -0.223 0.000 1.154 112 R CA 2.328 58.340 56.100 -0.146 0.000 0.976 112 R CB -0.710 29.681 30.300 0.153 0.000 0.888 112 R HN 0.257 nan 8.270 nan 0.000 0.453 113 N N -0.603 118.014 118.700 -0.138 0.000 2.376 113 N HA -0.028 4.709 4.740 -0.004 0.000 0.177 113 N C 0.841 176.212 175.510 -0.230 0.000 1.024 113 N CA 0.976 53.937 53.050 -0.148 0.000 0.893 113 N CB 0.260 38.687 38.487 -0.100 0.000 0.980 113 N HN 0.216 nan 8.380 nan 0.000 0.439 114 R N -1.792 118.529 120.500 -0.297 0.000 2.541 114 R HA 0.313 4.651 4.340 -0.004 0.000 0.332 114 R C 0.091 176.237 176.300 -0.258 0.000 0.951 114 R CA 0.050 55.921 56.100 -0.382 0.000 1.136 114 R CB 0.608 30.408 30.300 -0.833 0.000 1.449 114 R HN 0.152 nan 8.270 nan 0.000 0.531 115 c N 0.158 118.525 118.600 -0.388 0.000 4.111 115 c HA 0.112 4.680 4.570 -0.004 0.000 0.443 115 c C 0.381 173.992 174.090 -0.798 0.000 1.586 115 c CA -0.510 55.539 56.329 -0.467 0.000 2.085 115 c CB 0.125 42.379 42.510 -0.426 0.000 3.126 115 c HN 0.248 nan 8.230 nan 0.000 0.684 116 K N 1.806 121.564 120.400 -1.070 0.000 2.312 116 K HA 0.490 4.808 4.320 -0.004 0.000 0.287 116 K C 0.568 176.938 176.600 -0.384 0.000 1.062 116 K CA 0.762 56.507 56.287 -0.903 0.000 0.934 116 K CB 0.304 32.255 32.500 -0.915 0.000 1.027 116 K HN 0.489 nan 8.250 nan 0.000 0.478 117 G N 2.377 111.050 108.800 -0.211 0.000 2.370 117 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.268 117 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.268 117 G C -0.210 174.640 174.900 -0.083 0.000 1.122 117 G CA 0.125 45.157 45.100 -0.114 0.000 0.963 117 G HN 1.113 nan 8.290 nan 0.000 0.500 118 T N -2.998 111.526 114.554 -0.050 0.000 2.787 118 T HA 0.620 4.968 4.350 -0.004 0.000 0.297 118 T C -0.998 173.727 174.700 0.043 0.000 1.221 118 T CA -0.196 61.912 62.100 0.013 0.000 1.006 118 T CB 2.472 71.377 68.868 0.061 0.000 1.328 118 T HN 0.166 nan 8.240 nan 0.000 0.509 119 D N 1.932 122.383 120.400 0.085 0.000 2.468 119 D HA 0.177 4.815 4.640 -0.004 0.000 0.218 119 D C 1.744 178.136 176.300 0.153 0.000 1.155 119 D CA -0.349 53.722 54.000 0.118 0.000 0.924 119 D CB 1.088 42.006 40.800 0.197 0.000 1.029 119 D HN 0.537 nan 8.370 nan 0.000 0.515 120 V N 2.843 122.799 119.914 0.071 0.000 2.515 120 V HA -0.247 3.871 4.120 -0.004 0.000 0.250 120 V C 1.629 177.893 176.094 0.283 0.000 1.058 120 V CA 1.510 63.955 62.300 0.241 0.000 1.064 120 V CB -1.158 30.770 31.823 0.175 0.000 0.675 120 V HN 0.498 nan 8.190 nan 0.000 0.461 121 H N 2.439 121.624 119.070 0.191 0.000 2.394 121 H HA 0.000 4.557 4.556 0.000 0.000 0.297 121 H C 2.363 177.769 175.328 0.131 0.000 1.113 121 H CA 1.750 57.887 56.048 0.149 0.000 1.277 121 H CB -1.375 28.444 29.762 0.096 0.000 1.370 121 H HN 0.537 nan 8.280 nan 0.000 0.506 122 A N 1.004 123.984 122.820 0.266 0.000 1.971 122 A HA -0.245 4.072 4.320 -0.004 0.000 0.222 122 A C 1.670 179.227 177.584 -0.045 0.000 1.182 122 A CA 2.045 54.101 52.037 0.032 0.000 0.649 122 A CB -1.204 17.733 19.000 -0.106 0.000 0.818 122 A HN 0.654 nan 8.150 nan 0.000 0.458 123 W N -0.317 121.061 121.300 0.131 0.000 2.770 123 W HA 0.193 4.853 4.660 0.000 0.000 0.256 123 W C 1.848 178.432 176.519 0.108 0.000 1.291 123 W CA 0.619 58.038 57.345 0.123 0.000 1.396 123 W CB -0.184 29.358 29.460 0.138 0.000 1.114 123 W HN 0.492 nan 8.180 nan 0.000 0.637 124 I N -1.777 118.970 120.570 0.295 0.000 4.018 124 I HA 0.320 4.488 4.170 -0.004 0.000 0.337 124 I C 0.552 176.752 176.117 0.139 0.000 1.327 124 I CA -0.354 61.067 61.300 0.201 0.000 1.100 124 I CB -0.308 37.801 38.000 0.182 0.000 1.025 124 I HN -0.321 nan 8.210 nan 0.000 0.396 125 R N 2.626 123.201 120.500 0.126 0.000 2.404 125 R HA 0.360 4.698 4.340 -0.004 0.000 0.315 125 R C 0.910 177.242 176.300 0.052 0.000 1.032 125 R CA 0.852 56.994 56.100 0.070 0.000 0.992 125 R CB 0.493 30.815 30.300 0.035 0.000 0.959 125 R HN 0.607 nan 8.270 nan 0.000 0.428 126 G N 1.703 110.529 108.800 0.044 0.000 2.284 126 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.201 126 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.201 126 G C 0.329 175.253 174.900 0.039 0.000 0.998 126 G CA -0.393 44.728 45.100 0.035 0.000 0.651 126 G HN 0.630 nan 8.290 nan 0.000 0.489 127 c N 0.769 119.399 118.600 0.050 0.000 2.563 127 c HA 0.666 5.233 4.570 -0.004 0.000 0.358 127 c C 1.224 175.335 174.090 0.035 0.000 1.336 127 c CA -0.441 55.915 56.329 0.045 0.000 2.454 127 c CB 0.538 43.081 42.510 0.054 0.000 2.448 127 c HN 0.497 nan 8.230 nan 0.000 0.670 128 R N 0.794 121.311 120.500 0.029 0.000 4.017 128 R HA 0.434 4.772 4.340 -0.004 0.000 0.272 128 R C -0.433 175.880 176.300 0.022 0.000 1.516 128 R CA -0.021 56.092 56.100 0.022 0.000 1.519 128 R CB -0.313 29.996 30.300 0.016 0.000 1.422 128 R HN 0.543 nan 8.270 nan 0.000 0.719 129 L N 0.000 121.240 121.223 0.028 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.858 54.840 0.030 0.000 0.813 129 L CB 0.000 42.086 42.059 0.044 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502