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 2xfz_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 N N -0.422 118.259 118.700 -0.030 0.000 2.571 3 N HA 0.694 5.434 4.740 0.000 0.000 0.273 3 N C -0.777 174.702 175.510 -0.052 0.000 1.340 3 N CA -1.064 51.960 53.050 -0.042 0.000 0.789 3 N CB 1.492 39.956 38.487 -0.038 0.000 1.514 3 N HN -0.020 nan 8.380 nan 0.000 0.499 4 K N 0.373 120.724 120.400 -0.081 0.000 6.865 4 K HA -0.147 4.173 4.320 0.000 0.000 0.761 4 K C -0.379 176.161 176.600 -0.099 0.000 2.274 4 K CA 0.280 56.505 56.287 -0.104 0.000 1.700 4 K CB -0.589 31.876 32.500 -0.059 0.000 1.937 4 K HN 0.585 nan 8.250 nan 0.000 0.307 5 I N 0.218 120.700 120.570 -0.148 0.000 3.502 5 I HA 0.279 4.449 4.170 0.000 0.000 0.302 5 I C 0.454 176.519 176.117 -0.087 0.000 1.170 5 I CA -0.519 60.710 61.300 -0.118 0.000 0.953 5 I CB 0.823 38.731 38.000 -0.153 0.000 1.475 5 I HN 0.682 nan 8.210 nan 0.000 0.657 6 H N 3.999 122.954 119.070 -0.192 0.000 2.864 6 H HA 0.238 4.794 4.556 0.000 0.000 0.281 6 H C -1.595 173.617 175.328 -0.193 0.000 1.093 6 H CA -1.694 54.181 56.048 -0.288 0.000 1.453 6 H CB 0.906 30.518 29.762 -0.250 0.000 1.462 6 H HN 0.379 nan 8.280 nan 0.000 0.480 7 P HA -0.249 nan 4.420 nan 0.000 0.219 7 P C 1.180 178.477 177.300 -0.005 0.000 1.144 7 P CA 0.992 64.139 63.100 0.080 0.000 0.806 7 P CB 0.352 32.117 31.700 0.108 0.000 0.771 8 I N 0.315 120.701 120.570 -0.306 0.000 2.206 8 I HA -0.033 4.137 4.170 0.000 0.000 0.239 8 I C 2.815 178.716 176.117 -0.360 0.000 1.078 8 I CA 1.704 62.747 61.300 -0.427 0.000 1.367 8 I CB -2.410 35.124 38.000 -0.777 0.000 1.078 8 I HN 0.007 nan 8.210 nan 0.000 0.413 9 G N 0.129 108.691 108.800 -0.398 0.000 2.470 9 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 9 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 9 G C 1.602 176.451 174.900 -0.085 0.000 1.121 9 G CA 0.208 45.164 45.100 -0.239 0.000 0.766 9 G HN 0.307 nan 8.290 nan 0.000 0.553 10 F N 1.136 120.975 119.950 -0.185 0.000 2.367 10 F HA 0.216 4.743 4.527 0.000 0.000 0.298 10 F C 2.344 178.080 175.800 -0.106 0.000 1.094 10 F CA 0.409 58.341 58.000 -0.113 0.000 1.409 10 F CB 0.137 39.090 39.000 -0.077 0.000 1.064 10 F HN -0.063 nan 8.300 nan 0.000 0.528 11 R N 0.244 120.609 120.500 -0.225 0.000 2.024 11 R HA 0.146 4.487 4.340 0.000 0.000 0.216 11 R C 2.078 178.212 176.300 -0.276 0.000 1.259 11 R CA 0.953 56.875 56.100 -0.297 0.000 1.001 11 R CB -1.223 28.965 30.300 -0.187 0.000 0.881 11 R HN 0.303 nan 8.270 nan 0.000 0.459 12 L N -0.665 120.357 121.223 -0.336 0.000 3.547 12 L HA -0.405 3.935 4.340 0.000 0.000 0.055 12 L C 2.171 178.860 176.870 -0.301 0.000 4.230 12 L CA 1.978 56.485 54.840 -0.556 0.000 0.848 12 L CB -1.880 39.682 42.059 -0.827 0.000 3.418 12 L HN 0.532 nan 8.230 nan 0.000 0.681 13 G N -0.128 108.579 108.800 -0.154 0.000 2.556 13 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 13 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 13 G C 0.564 175.519 174.900 0.091 0.000 1.156 13 G CA 1.317 46.505 45.100 0.146 0.000 0.766 13 G HN 0.480 nan 8.290 nan 0.000 0.583 14 I N -1.223 119.331 120.570 -0.027 0.000 2.603 14 I HA 0.448 4.618 4.170 0.000 0.000 0.300 14 I C 0.959 177.044 176.117 -0.053 0.000 1.017 14 I CA 0.144 61.425 61.300 -0.032 0.000 1.098 14 I CB 1.709 39.666 38.000 -0.071 0.000 1.279 14 I HN 0.382 nan 8.210 nan 0.000 0.437 15 T N 2.897 117.438 114.554 -0.021 0.000 14.053 15 T HA -0.313 4.037 4.350 0.000 0.000 0.419 15 T C 0.182 174.877 174.700 -0.007 0.000 1.441 15 T CA 0.884 62.972 62.100 -0.019 0.000 2.336 15 T CB -0.990 67.854 68.868 -0.040 0.000 2.764 15 T HN 0.839 nan 8.240 nan 0.000 0.321 16 R N 4.358 124.836 120.500 -0.037 0.000 2.494 16 R HA 0.253 4.593 4.340 0.000 0.000 0.291 16 R C -0.996 175.291 176.300 -0.022 0.000 0.953 16 R CA 0.708 56.784 56.100 -0.040 0.000 1.098 16 R CB -0.412 29.834 30.300 -0.091 0.000 0.911 16 R HN 0.541 nan 8.270 nan 0.000 0.407 17 D N 3.590 124.024 120.400 0.058 0.000 2.163 17 D HA 0.171 4.811 4.640 0.000 0.000 0.248 17 D C -0.249 176.183 176.300 0.220 0.000 1.035 17 D CA -0.140 53.987 54.000 0.212 0.000 0.872 17 D CB 0.495 41.413 40.800 0.198 0.000 1.183 17 D HN 0.420 nan 8.370 nan 0.000 0.445 18 W N 1.832 123.104 121.300 -0.047 0.000 2.561 18 W HA -0.112 4.548 4.660 0.000 0.000 0.343 18 W C 1.361 177.860 176.519 -0.033 0.000 1.190 18 W CA 0.371 57.684 57.345 -0.055 0.000 1.232 18 W CB 0.286 29.695 29.460 -0.085 0.000 1.195 18 W HN 0.655 nan 8.180 nan 0.000 0.571 19 E N 2.013 122.289 120.200 0.126 0.000 2.515 19 E HA -0.103 4.247 4.350 0.000 0.000 0.201 19 E C 0.215 176.896 176.600 0.134 0.000 1.071 19 E CA 0.451 56.900 56.400 0.082 0.000 0.880 19 E CB 0.207 29.922 29.700 0.025 0.000 0.828 19 E HN 0.161 nan 8.360 nan 0.000 0.540 20 S N -0.001 115.818 115.700 0.198 0.000 2.446 20 S HA 0.254 4.724 4.470 0.000 0.000 0.230 20 S C -1.315 173.343 174.600 0.097 0.000 1.051 20 S CA -0.942 57.390 58.200 0.221 0.000 1.113 20 S CB 0.303 63.640 63.200 0.229 0.000 1.184 20 S HN 0.310 nan 8.310 nan 0.000 0.435 21 R N 4.113 124.673 120.500 0.100 0.000 2.534 21 R HA 0.879 5.219 4.340 0.000 0.000 0.301 21 R C -0.334 175.986 176.300 0.034 0.000 0.961 21 R CA -0.774 55.248 56.100 -0.130 0.000 0.871 21 R CB 1.179 31.441 30.300 -0.063 0.000 1.170 21 R HN 0.612 nan 8.270 nan 0.000 0.446 22 W N 0.986 122.229 121.300 -0.095 0.000 2.620 22 W HA 0.280 4.940 4.660 0.000 0.000 0.450 22 W C -2.180 174.313 176.519 -0.044 0.000 0.856 22 W CA -0.930 56.378 57.345 -0.061 0.000 1.290 22 W CB -0.017 29.423 29.460 -0.034 0.000 1.407 22 W HN 0.513 nan 8.180 nan 0.000 0.633 23 Y N 1.343 121.837 120.300 0.324 0.000 2.677 23 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 23 Y C -0.514 175.538 175.900 0.253 0.000 1.154 23 Y CA -0.453 57.698 58.100 0.086 0.000 1.070 23 Y CB 1.513 39.969 38.460 -0.007 0.000 1.294 23 Y HN 0.950 nan 8.280 nan 0.000 0.475 24 A N 0.476 122.704 122.820 -0.987 0.000 2.806 24 A HA 0.806 5.126 4.320 0.000 0.000 0.310 24 A C -1.144 175.887 177.584 -0.921 0.000 1.169 24 A CA -0.343 51.297 52.037 -0.661 0.000 0.621 24 A CB 0.527 19.397 19.000 -0.216 0.000 1.412 24 A HN 1.445 nan 8.150 nan 0.000 0.576 25 G N -0.829 107.748 108.800 -0.372 0.000 2.519 25 G HA2 0.526 4.486 3.960 0.000 0.000 0.307 25 G HA3 0.526 4.486 3.960 0.000 0.000 0.307 25 G C -0.066 174.811 174.900 -0.037 0.000 1.266 25 G CA -0.169 44.809 45.100 -0.204 0.000 0.970 25 G HN 1.008 nan 8.290 nan 0.000 0.481 26 K N -0.462 119.946 120.400 0.013 0.000 2.720 26 K HA 0.089 4.409 4.320 0.000 0.000 0.206 26 K C 0.798 177.441 176.600 0.071 0.000 1.000 26 K CA 0.831 57.158 56.287 0.067 0.000 1.067 26 K CB -0.008 32.529 32.500 0.062 0.000 0.861 26 K HN 0.423 nan 8.250 nan 0.000 0.492 27 K N -0.647 119.800 120.400 0.078 0.000 2.567 27 K HA 0.114 4.434 4.320 0.000 0.000 0.218 27 K C 1.149 177.855 176.600 0.175 0.000 1.440 27 K CA -0.190 56.157 56.287 0.100 0.000 0.995 27 K CB 0.627 33.171 32.500 0.074 0.000 1.186 27 K HN 0.003 nan 8.250 nan 0.000 0.593 28 Q N -0.343 119.561 119.800 0.174 0.000 2.422 28 Q HA 0.145 4.485 4.340 0.000 0.000 0.255 28 Q C 1.449 177.612 176.000 0.272 0.000 0.864 28 Q CA 0.157 56.127 55.803 0.278 0.000 0.968 28 Q CB 0.127 28.948 28.738 0.138 0.000 1.130 28 Q HN 0.306 nan 8.270 nan 0.000 0.556 29 Y N 2.426 122.771 120.300 0.075 0.000 2.144 29 Y HA -0.412 4.138 4.550 0.000 0.000 0.277 29 Y C 2.607 178.547 175.900 0.065 0.000 1.229 29 Y CA 1.672 59.840 58.100 0.113 0.000 1.144 29 Y CB 0.184 38.678 38.460 0.056 0.000 0.953 29 Y HN 0.115 nan 8.280 nan 0.000 0.515 30 R N -0.501 120.040 120.500 0.068 0.000 2.082 30 R HA -0.223 4.117 4.340 0.000 0.000 0.234 30 R C 2.124 178.331 176.300 -0.154 0.000 1.136 30 R CA 2.103 58.097 56.100 -0.177 0.000 0.935 30 R CB -0.478 29.591 30.300 -0.385 0.000 0.842 30 R HN 0.529 nan 8.270 nan 0.000 0.430 31 H N 0.224 119.347 119.070 0.088 0.000 2.357 31 H HA -0.098 4.458 4.556 0.000 0.000 0.301 31 H C 2.325 177.701 175.328 0.080 0.000 1.082 31 H CA 1.430 57.516 56.048 0.062 0.000 1.342 31 H CB -0.265 29.518 29.762 0.034 0.000 1.389 31 H HN 0.257 nan 8.280 nan 0.000 0.511 32 L N 0.220 121.585 121.223 0.236 0.000 2.046 32 L HA -0.185 4.155 4.340 0.000 0.000 0.208 32 L C 2.657 179.696 176.870 0.281 0.000 1.077 32 L CA 0.552 55.490 54.840 0.164 0.000 0.747 32 L CB -0.360 41.775 42.059 0.126 0.000 0.896 32 L HN 0.132 nan 8.230 nan 0.000 0.432 33 L N 0.076 121.531 121.223 0.387 0.000 1.994 33 L HA -0.208 4.133 4.340 0.000 0.000 0.208 33 L C 2.406 179.386 176.870 0.185 0.000 1.071 33 L CA 1.728 56.769 54.840 0.335 0.000 0.745 33 L CB -0.543 41.595 42.059 0.133 0.000 0.892 33 L HN 0.091 nan 8.230 nan 0.000 0.431 34 L N -0.589 120.699 121.223 0.109 0.000 2.089 34 L HA -0.293 4.047 4.340 0.000 0.000 0.213 34 L C 2.508 179.429 176.870 0.085 0.000 1.079 34 L CA 1.905 56.790 54.840 0.074 0.000 0.758 34 L CB -0.996 41.098 42.059 0.058 0.000 0.891 34 L HN 0.495 nan 8.230 nan 0.000 0.433 35 E N 0.856 121.114 120.200 0.097 0.000 2.005 35 E HA -0.275 4.075 4.350 0.000 0.000 0.198 35 E C 1.702 178.354 176.600 0.086 0.000 1.010 35 E CA 1.851 58.293 56.400 0.070 0.000 0.825 35 E CB -0.022 29.698 29.700 0.034 0.000 0.769 35 E HN 0.368 nan 8.360 nan 0.000 0.456 36 D N -0.241 120.242 120.400 0.137 0.000 2.280 36 D HA -0.194 4.446 4.640 0.000 0.000 0.206 36 D C 1.819 178.200 176.300 0.135 0.000 0.988 36 D CA 1.096 55.200 54.000 0.173 0.000 0.886 36 D CB -0.129 40.870 40.800 0.331 0.000 0.914 36 D HN 0.187 nan 8.370 nan 0.000 0.473 37 Q N 0.380 120.247 119.800 0.112 0.000 2.107 37 Q HA 0.009 4.349 4.340 0.000 0.000 0.195 37 Q C 1.926 177.961 176.000 0.058 0.000 0.964 37 Q CA 1.045 56.895 55.803 0.079 0.000 0.833 37 Q CB -0.066 28.711 28.738 0.065 0.000 0.910 37 Q HN 0.332 nan 8.270 nan 0.000 0.465 38 R N 0.101 120.633 120.500 0.053 0.000 2.226 38 R HA -0.154 4.186 4.340 0.000 0.000 0.246 38 R C 1.722 178.045 176.300 0.038 0.000 1.161 38 R CA 1.716 57.840 56.100 0.039 0.000 0.997 38 R CB -0.766 29.555 30.300 0.036 0.000 0.870 38 R HN 0.335 nan 8.270 nan 0.000 0.465 39 I N 0.872 121.471 120.570 0.047 0.000 2.188 39 I HA -0.117 4.053 4.170 0.000 0.000 0.237 39 I C 2.492 178.638 176.117 0.049 0.000 1.073 39 I CA 0.875 62.202 61.300 0.046 0.000 1.359 39 I CB -0.366 37.665 38.000 0.052 0.000 1.083 39 I HN 0.049 nan 8.210 nan 0.000 0.412 40 R N 1.086 121.621 120.500 0.058 0.000 2.261 40 R HA -0.138 4.202 4.340 0.000 0.000 0.236 40 R C 2.175 178.501 176.300 0.044 0.000 1.141 40 R CA 1.244 57.377 56.100 0.056 0.000 1.001 40 R CB -0.605 29.733 30.300 0.063 0.000 0.866 40 R HN 0.536 nan 8.270 nan 0.000 0.468 41 G N 0.966 109.788 108.800 0.037 0.000 2.408 41 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 41 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 41 G C 1.292 176.206 174.900 0.023 0.000 1.177 41 G CA -0.041 45.073 45.100 0.024 0.000 0.802 41 G HN 0.166 nan 8.290 nan 0.000 0.533 42 L N 0.781 122.021 121.223 0.028 0.000 2.017 42 L HA 0.113 4.453 4.340 0.000 0.000 0.208 42 L C 2.684 179.576 176.870 0.037 0.000 1.073 42 L CA 1.363 56.221 54.840 0.028 0.000 0.745 42 L CB -0.667 41.409 42.059 0.028 0.000 0.894 42 L HN 0.203 nan 8.230 nan 0.000 0.432 43 L N -0.366 120.883 121.223 0.044 0.000 1.956 43 L HA -0.272 4.068 4.340 0.000 0.000 0.216 43 L C 2.650 179.560 176.870 0.067 0.000 1.073 43 L CA 1.871 56.743 54.840 0.054 0.000 0.762 43 L CB -0.888 41.206 42.059 0.058 0.000 0.889 43 L HN 0.335 nan 8.230 nan 0.000 0.433 44 E N 0.611 120.850 120.200 0.064 0.000 2.097 44 E HA -0.236 4.114 4.350 0.000 0.000 0.196 44 E C 1.861 178.506 176.600 0.075 0.000 1.000 44 E CA 1.565 58.012 56.400 0.078 0.000 0.804 44 E CB -0.050 29.670 29.700 0.032 0.000 0.740 44 E HN 0.273 nan 8.360 nan 0.000 0.454 45 K N -0.146 120.277 120.400 0.039 0.000 1.977 45 K HA -0.272 4.048 4.320 0.000 0.000 0.231 45 K C 2.160 178.808 176.600 0.081 0.000 1.040 45 K CA 2.352 58.658 56.287 0.033 0.000 1.029 45 K CB -0.383 32.133 32.500 0.026 0.000 0.737 45 K HN 0.172 nan 8.250 nan 0.000 0.446 46 E N 0.710 120.957 120.200 0.078 0.000 2.086 46 E HA -0.086 4.264 4.350 0.000 0.000 0.190 46 E C 1.758 178.421 176.600 0.105 0.000 0.975 46 E CA 0.343 56.794 56.400 0.086 0.000 0.813 46 E CB -0.279 29.455 29.700 0.055 0.000 0.768 46 E HN 0.110 nan 8.360 nan 0.000 0.457 47 L N 0.734 122.015 121.223 0.097 0.000 2.551 47 L HA -0.129 4.211 4.340 0.000 0.000 0.230 47 L C 1.701 178.647 176.870 0.127 0.000 1.163 47 L CA 1.154 56.049 54.840 0.091 0.000 0.826 47 L CB -0.617 41.490 42.059 0.080 0.000 0.943 47 L HN 0.167 nan 8.230 nan 0.000 0.452 48 Y N -0.467 119.845 120.300 0.019 0.000 2.315 48 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 48 Y C 2.378 178.287 175.900 0.014 0.000 1.154 48 Y CA 1.491 59.602 58.100 0.017 0.000 1.229 48 Y CB -0.495 37.974 38.460 0.016 0.000 0.980 48 Y HN 0.249 nan 8.280 nan 0.000 0.540 49 S N -0.486 115.185 115.700 -0.048 0.000 2.595 49 S HA 0.088 4.558 4.470 0.000 0.000 0.235 49 S C 1.635 176.166 174.600 -0.115 0.000 0.974 49 S CA 0.665 58.787 58.200 -0.129 0.000 0.942 49 S CB -0.339 62.839 63.200 -0.036 0.000 0.766 49 S HN 0.569 nan 8.310 nan 0.000 0.536 50 A N 0.199 122.971 122.820 -0.080 0.000 2.508 50 A HA 0.601 4.921 4.320 0.000 0.000 0.250 50 A C 1.020 178.577 177.584 -0.046 0.000 1.208 50 A CA 0.202 52.210 52.037 -0.049 0.000 0.960 50 A CB -0.128 18.868 19.000 -0.007 0.000 1.099 50 A HN 0.722 nan 8.150 nan 0.000 0.542 51 G N 1.279 110.036 108.800 -0.072 0.000 2.438 51 G HA2 -0.134 3.826 3.960 0.000 0.000 0.272 51 G HA3 -0.134 3.826 3.960 0.000 0.000 0.272 51 G C 0.005 174.929 174.900 0.038 0.000 0.991 51 G CA 0.196 45.279 45.100 -0.028 0.000 1.348 51 G HN 1.532 nan 8.290 nan 0.000 0.483 52 L N -0.013 121.259 121.223 0.081 0.000 2.401 52 L HA 0.734 5.074 4.340 0.000 0.000 0.283 52 L C 1.067 177.987 176.870 0.084 0.000 1.151 52 L CA -0.387 54.504 54.840 0.085 0.000 0.942 52 L CB 0.044 42.159 42.059 0.093 0.000 1.283 52 L HN 0.529 nan 8.230 nan 0.000 0.442 53 A N 4.893 127.758 122.820 0.075 0.000 2.847 53 A HA 0.105 4.425 4.320 0.000 0.000 0.194 53 A C 0.842 178.448 177.584 0.037 0.000 1.893 53 A CA -0.122 51.951 52.037 0.061 0.000 0.983 53 A CB -0.201 18.836 19.000 0.061 0.000 1.762 53 A HN 0.908 nan 8.150 nan 0.000 0.802 54 R N -0.801 119.699 120.500 -0.001 0.000 2.481 54 R HA 0.120 4.460 4.340 0.000 0.000 0.291 54 R C -1.494 174.715 176.300 -0.151 0.000 0.934 54 R CA 0.481 56.524 56.100 -0.096 0.000 1.116 54 R CB -0.290 29.896 30.300 -0.190 0.000 0.895 54 R HN 0.246 nan 8.270 nan 0.000 0.410 55 V N 5.642 125.505 119.914 -0.085 0.000 2.276 55 V HA 0.086 4.206 4.120 0.000 0.000 0.268 55 V C -0.356 175.724 176.094 -0.024 0.000 1.032 55 V CA -0.696 61.583 62.300 -0.037 0.000 0.810 55 V CB 0.820 32.661 31.823 0.030 0.000 1.060 55 V HN 0.826 nan 8.190 nan 0.000 0.446 56 D N 3.203 123.558 120.400 -0.076 0.000 2.372 56 D HA 0.518 5.158 4.640 0.000 0.000 0.243 56 D C -0.425 175.927 176.300 0.087 0.000 1.121 56 D CA 0.364 54.369 54.000 0.009 0.000 0.898 56 D CB 0.872 41.665 40.800 -0.011 0.000 1.202 56 D HN 0.403 nan 8.370 nan 0.000 0.428 57 I N 1.795 122.450 120.570 0.142 0.000 2.722 57 I HA 0.347 4.517 4.170 0.000 0.000 0.295 57 I C -0.624 175.642 176.117 0.249 0.000 1.161 57 I CA -0.730 60.676 61.300 0.177 0.000 1.032 57 I CB 2.219 40.340 38.000 0.201 0.000 1.244 57 I HN 0.382 nan 8.210 nan 0.000 0.421 58 E N 4.610 124.921 120.200 0.185 0.000 2.383 58 E HA 0.702 5.052 4.350 0.000 0.000 0.275 58 E C -1.265 175.361 176.600 0.044 0.000 0.918 58 E CA -0.930 55.589 56.400 0.197 0.000 0.764 58 E CB 3.221 33.003 29.700 0.136 0.000 1.252 58 E HN 0.439 nan 8.360 nan 0.000 0.449 59 R N 0.140 120.637 120.500 -0.004 0.000 3.006 59 R HA 0.823 5.163 4.340 0.000 0.000 0.261 59 R C -0.591 175.672 176.300 -0.062 0.000 1.113 59 R CA -0.319 55.696 56.100 -0.141 0.000 0.973 59 R CB 1.214 31.252 30.300 -0.437 0.000 1.341 59 R HN 0.528 nan 8.270 nan 0.000 0.437 60 A N -0.478 122.281 122.820 -0.103 0.000 1.475 60 A HA 0.573 4.893 4.320 0.000 0.000 0.201 60 A C -1.218 176.327 177.584 -0.065 0.000 1.981 60 A CA 0.663 52.677 52.037 -0.039 0.000 1.612 60 A CB 0.585 19.579 19.000 -0.009 0.000 1.532 60 A HN 0.955 nan 8.150 nan 0.000 0.294 61 A N -0.212 122.556 122.820 -0.086 0.000 2.104 61 A HA 0.504 4.824 4.320 0.000 0.000 0.294 61 A C -0.283 177.258 177.584 -0.073 0.000 0.988 61 A CA 0.405 52.393 52.037 -0.081 0.000 0.992 61 A CB -0.703 18.268 19.000 -0.048 0.000 1.198 61 A HN 1.044 nan 8.150 nan 0.000 0.345 62 D N 0.257 120.605 120.400 -0.087 0.000 3.079 62 D HA -0.178 4.462 4.640 0.000 0.000 0.214 62 D C 0.122 176.385 176.300 -0.062 0.000 1.145 62 D CA 2.057 56.015 54.000 -0.069 0.000 0.958 62 D CB -1.020 39.750 40.800 -0.050 0.000 1.117 62 D HN 0.979 nan 8.370 nan 0.000 0.416 63 N N -0.331 118.324 118.700 -0.075 0.000 2.249 63 N HA 0.518 5.258 4.740 0.000 0.000 0.296 63 N C -1.081 174.381 175.510 -0.080 0.000 1.051 63 N CA -0.721 52.293 53.050 -0.060 0.000 0.815 63 N CB 2.109 40.571 38.487 -0.042 0.000 1.487 63 N HN -0.051 nan 8.380 nan 0.000 0.475 64 V N 0.212 120.091 119.914 -0.058 0.000 2.629 64 V HA 0.446 4.566 4.120 0.000 0.000 0.263 64 V C 0.014 176.098 176.094 -0.016 0.000 0.959 64 V CA -0.989 61.276 62.300 -0.059 0.000 0.869 64 V CB 0.783 32.562 31.823 -0.073 0.000 1.060 64 V HN 0.931 nan 8.190 nan 0.000 0.474 65 A N 3.594 126.415 122.820 0.001 0.000 2.395 65 A HA 0.626 4.946 4.320 0.000 0.000 0.286 65 A C -0.073 177.539 177.584 0.047 0.000 1.193 65 A CA -0.078 51.974 52.037 0.025 0.000 0.852 65 A CB 0.371 19.390 19.000 0.032 0.000 1.118 65 A HN 0.724 nan 8.150 nan 0.000 0.524 66 V N 4.181 124.125 119.914 0.050 0.000 2.275 66 V HA 0.166 4.286 4.120 0.000 0.000 0.272 66 V C 0.377 176.522 176.094 0.085 0.000 1.028 66 V CA -0.347 61.994 62.300 0.068 0.000 0.810 66 V CB 0.811 32.669 31.823 0.058 0.000 1.043 66 V HN 0.844 nan 8.190 nan 0.000 0.453 67 T N 4.281 118.902 114.554 0.112 0.000 2.978 67 T HA 0.136 4.486 4.350 0.000 0.000 0.278 67 T C 0.394 175.223 174.700 0.216 0.000 0.945 67 T CA -0.029 62.172 62.100 0.169 0.000 1.070 67 T CB 0.102 69.107 68.868 0.229 0.000 0.948 67 T HN 0.342 nan 8.240 nan 0.000 0.617 68 V N 5.915 125.931 119.914 0.169 0.000 2.276 68 V HA 0.078 4.198 4.120 0.000 0.000 0.249 68 V C 1.010 177.236 176.094 0.219 0.000 1.160 68 V CA -0.659 61.732 62.300 0.153 0.000 1.042 68 V CB -1.266 30.616 31.823 0.098 0.000 1.224 68 V HN 0.857 nan 8.190 nan 0.000 0.496 69 H N 2.196 121.290 119.070 0.040 0.000 2.929 69 H HA 0.432 4.988 4.556 0.000 0.000 0.358 69 H C -0.332 175.013 175.328 0.029 0.000 1.111 69 H CA -0.287 55.780 56.048 0.032 0.000 1.409 69 H CB 1.228 31.010 29.762 0.033 0.000 1.373 69 H HN 0.397 nan 8.280 nan 0.000 0.610 70 V N 0.347 120.340 119.914 0.132 0.000 3.077 70 V HA 0.182 4.302 4.120 0.000 0.000 0.299 70 V C 0.242 176.361 176.094 0.041 0.000 1.276 70 V CA -0.411 61.934 62.300 0.074 0.000 0.993 70 V CB 1.921 33.774 31.823 0.050 0.000 1.076 70 V HN 0.911 nan 8.190 nan 0.000 0.434 71 A N 2.305 125.141 122.820 0.028 0.000 2.178 71 A HA 0.300 4.620 4.320 0.000 0.000 0.211 71 A C 0.779 178.362 177.584 -0.001 0.000 1.157 71 A CA 0.770 52.814 52.037 0.011 0.000 0.780 71 A CB 0.058 19.062 19.000 0.007 0.000 0.828 71 A HN 0.618 nan 8.150 nan 0.000 0.476 72 K N 0.545 120.944 120.400 -0.001 0.000 2.761 72 K HA 0.237 4.557 4.320 0.000 0.000 0.257 72 K C -2.872 173.726 176.600 -0.003 0.000 1.053 72 K CA -1.381 54.901 56.287 -0.008 0.000 1.035 72 K CB 1.843 34.333 32.500 -0.017 0.000 1.267 72 K HN -0.046 nan 8.250 nan 0.000 0.505 73 P HA 0.049 nan 4.420 nan 0.000 0.246 73 P C 0.665 177.965 177.300 -0.000 0.000 1.686 73 P CA -0.005 63.096 63.100 0.002 0.000 0.867 73 P CB 0.438 32.138 31.700 -0.000 0.000 1.733 74 G N 1.150 109.948 108.800 -0.004 0.000 2.798 74 G HA2 -0.150 3.810 3.960 0.000 0.000 0.202 74 G HA3 -0.150 3.810 3.960 0.000 0.000 0.202 74 G C 0.808 175.707 174.900 -0.001 0.000 1.432 74 G CA 0.235 45.332 45.100 -0.005 0.000 0.861 74 G HN 0.174 nan 8.290 nan 0.000 0.598 75 V N 2.046 121.960 119.914 -0.001 0.000 3.297 75 V HA 0.096 4.216 4.120 0.000 0.000 0.357 75 V C 1.714 177.814 176.094 0.010 0.000 1.238 75 V CA 0.866 63.168 62.300 0.004 0.000 1.454 75 V CB -0.234 31.591 31.823 0.004 0.000 1.159 75 V HN 0.505 nan 8.190 nan 0.000 0.435 76 V N -3.013 116.907 119.914 0.011 0.000 3.661 76 V HA 0.341 4.461 4.120 0.000 0.000 0.271 76 V C 1.264 177.367 176.094 0.014 0.000 1.315 76 V CA 0.814 63.124 62.300 0.017 0.000 1.072 76 V CB 0.102 31.937 31.823 0.019 0.000 0.830 76 V HN 0.418 nan 8.190 nan 0.000 0.443 77 I N -0.028 120.547 120.570 0.010 0.000 3.873 77 I HA 0.617 4.787 4.170 0.000 0.000 0.284 77 I C 1.953 178.074 176.117 0.007 0.000 1.186 77 I CA 0.929 62.233 61.300 0.008 0.000 1.362 77 I CB 0.871 38.873 38.000 0.005 0.000 1.432 77 I HN 0.387 nan 8.210 nan 0.000 0.454 78 G N 2.390 111.193 108.800 0.005 0.000 2.784 78 G HA2 -0.234 3.726 3.960 0.000 0.000 0.204 78 G HA3 -0.234 3.726 3.960 0.000 0.000 0.204 78 G C 0.608 175.509 174.900 0.002 0.000 1.300 78 G CA 0.090 45.193 45.100 0.004 0.000 0.863 78 G HN 0.421 nan 8.290 nan 0.000 0.541 79 R N -1.169 119.332 120.500 0.002 0.000 2.264 79 R HA 0.385 4.725 4.340 0.000 0.000 0.115 79 R C 0.655 176.956 176.300 0.001 0.000 0.645 79 R CA 0.835 56.936 56.100 0.001 0.000 0.697 79 R CB -1.001 29.299 30.300 0.000 0.000 1.156 79 R HN 2.171 nan 8.270 nan 0.000 0.485 80 G N -0.457 108.343 108.800 0.001 0.000 4.426 80 G HA2 0.280 4.240 3.960 0.000 0.000 0.182 80 G HA3 0.280 4.240 3.960 0.000 0.000 0.182 80 G C 0.589 175.491 174.900 0.002 0.000 1.373 80 G CA 0.030 45.131 45.100 0.001 0.000 0.879 80 G HN 1.102 nan 8.290 nan 0.000 0.294 81 G N 0.125 108.927 108.800 0.003 0.000 4.718 81 G HA2 0.268 4.228 3.960 0.000 0.000 0.221 81 G HA3 0.268 4.228 3.960 0.000 0.000 0.221 81 G C 0.472 175.376 174.900 0.005 0.000 0.720 81 G CA 0.980 46.083 45.100 0.004 0.000 1.094 81 G HN 0.472 nan 8.290 nan 0.000 0.760 82 E N 0.632 120.835 120.200 0.005 0.000 2.005 82 E HA 0.065 4.415 4.350 0.000 0.000 0.191 82 E C 2.268 178.873 176.600 0.008 0.000 0.987 82 E CA 1.175 57.579 56.400 0.006 0.000 0.814 82 E CB -0.059 29.644 29.700 0.005 0.000 0.772 82 E HN 0.228 nan 8.360 nan 0.000 0.453 83 R N 1.191 121.696 120.500 0.009 0.000 2.115 83 R HA -0.146 4.194 4.340 0.000 0.000 0.239 83 R C 2.244 178.552 176.300 0.013 0.000 1.133 83 R CA 1.650 57.757 56.100 0.012 0.000 0.935 83 R CB -0.878 29.429 30.300 0.012 0.000 0.853 83 R HN 0.338 nan 8.270 nan 0.000 0.433 84 I N 0.168 120.746 120.570 0.013 0.000 2.800 84 I HA -0.271 3.899 4.170 0.000 0.000 0.266 84 I C 1.945 178.070 176.117 0.013 0.000 1.249 84 I CA 1.240 62.548 61.300 0.015 0.000 1.458 84 I CB -0.067 37.941 38.000 0.013 0.000 1.093 84 I HN 0.197 nan 8.210 nan 0.000 0.466 85 R N 0.734 121.240 120.500 0.011 0.000 2.055 85 R HA -0.065 4.275 4.340 0.000 0.000 0.221 85 R C 2.158 178.463 176.300 0.009 0.000 1.154 85 R CA 2.171 58.276 56.100 0.009 0.000 0.975 85 R CB -1.010 29.294 30.300 0.007 0.000 0.869 85 R HN 0.308 nan 8.270 nan 0.000 0.437 86 V N -0.104 119.816 119.914 0.010 0.000 2.568 86 V HA -0.134 3.986 4.120 0.000 0.000 0.253 86 V C 1.941 178.043 176.094 0.013 0.000 1.072 86 V CA 1.834 64.141 62.300 0.011 0.000 1.084 86 V CB -0.697 31.132 31.823 0.011 0.000 0.676 86 V HN 0.256 nan 8.190 nan 0.000 0.469 87 L N -0.823 120.409 121.223 0.015 0.000 2.202 87 L HA 0.154 4.494 4.340 0.000 0.000 0.205 87 L C 2.814 179.694 176.870 0.017 0.000 1.083 87 L CA 0.846 55.697 54.840 0.018 0.000 0.790 87 L CB -0.439 41.634 42.059 0.023 0.000 0.942 87 L HN 0.129 nan 8.230 nan 0.000 0.452 88 R N 0.067 120.575 120.500 0.014 0.000 2.357 88 R HA -0.143 4.197 4.340 0.000 0.000 0.202 88 R C 1.712 178.017 176.300 0.008 0.000 1.047 88 R CA 0.508 56.615 56.100 0.012 0.000 1.034 88 R CB 0.093 30.399 30.300 0.010 0.000 0.875 88 R HN 0.277 nan 8.270 nan 0.000 0.473 89 E N 0.671 120.877 120.200 0.009 0.000 2.206 89 E HA -0.059 4.291 4.350 0.000 0.000 0.195 89 E C 1.292 177.896 176.600 0.007 0.000 0.935 89 E CA 0.833 57.237 56.400 0.007 0.000 0.875 89 E CB 0.160 29.864 29.700 0.007 0.000 0.841 89 E HN 0.029 nan 8.360 nan 0.000 0.477 90 E N 0.812 121.019 120.200 0.011 0.000 2.265 90 E HA -0.119 4.231 4.350 0.000 0.000 0.196 90 E C 2.100 178.707 176.600 0.011 0.000 0.996 90 E CA 0.742 57.150 56.400 0.012 0.000 0.832 90 E CB -0.089 29.621 29.700 0.017 0.000 0.756 90 E HN 0.398 nan 8.360 nan 0.000 0.491 91 L N 0.129 121.358 121.223 0.011 0.000 2.068 91 L HA 0.021 4.361 4.340 0.000 0.000 0.204 91 L C 2.375 179.246 176.870 0.001 0.000 1.076 91 L CA 0.968 55.813 54.840 0.008 0.000 0.753 91 L CB -0.464 41.600 42.059 0.009 0.000 0.910 91 L HN 0.005 nan 8.230 nan 0.000 0.439 92 A N -0.237 122.583 122.820 -0.000 0.000 2.209 92 A HA -0.156 4.164 4.320 0.000 0.000 0.212 92 A C 2.086 179.668 177.584 -0.003 0.000 1.158 92 A CA 1.087 53.121 52.037 -0.004 0.000 0.742 92 A CB -0.296 18.701 19.000 -0.004 0.000 0.790 92 A HN 0.213 nan 8.150 nan 0.000 0.472 93 K N 0.971 121.371 120.400 0.001 0.000 1.965 93 K HA -0.170 4.150 4.320 0.000 0.000 0.218 93 K C 1.834 178.434 176.600 -0.000 0.000 1.048 93 K CA 2.229 58.517 56.287 0.002 0.000 0.960 93 K CB -0.790 31.714 32.500 0.006 0.000 0.732 93 K HN 0.501 nan 8.250 nan 0.000 0.444 94 L N -1.613 119.611 121.223 0.001 0.000 1.943 94 L HA 0.001 4.341 4.340 0.000 0.000 0.215 94 L C 0.586 177.452 176.870 -0.006 0.000 1.074 94 L CA 1.333 56.174 54.840 0.001 0.000 0.759 94 L CB -1.235 40.827 42.059 0.005 0.000 0.888 94 L HN 0.036 nan 8.230 nan 0.000 0.433 95 T N 0.236 114.783 114.554 -0.010 0.000 2.841 95 T HA 0.566 4.916 4.350 0.000 0.000 0.283 95 T C 0.153 174.841 174.700 -0.020 0.000 1.000 95 T CA -0.166 61.922 62.100 -0.019 0.000 0.977 95 T CB 1.656 70.507 68.868 -0.028 0.000 0.979 95 T HN 0.401 nan 8.240 nan 0.000 0.446 96 G N 3.160 111.948 108.800 -0.020 0.000 3.064 96 G HA2 0.392 4.352 3.960 0.000 0.000 0.286 96 G HA3 0.392 4.352 3.960 0.000 0.000 0.286 96 G C 0.016 174.902 174.900 -0.024 0.000 0.834 96 G CA -0.292 44.797 45.100 -0.019 0.000 1.856 96 G HN 0.499 nan 8.290 nan 0.000 0.559 97 K N 0.659 121.043 120.400 -0.027 0.000 2.296 97 K HA 0.278 4.598 4.320 0.000 0.000 0.243 97 K C 0.012 176.597 176.600 -0.024 0.000 1.082 97 K CA -1.136 55.131 56.287 -0.033 0.000 0.929 97 K CB 0.833 33.304 32.500 -0.049 0.000 1.353 97 K HN 0.162 nan 8.250 nan 0.000 0.536 98 N N 2.335 121.020 118.700 -0.026 0.000 2.412 98 N HA -0.033 4.707 4.740 0.000 0.000 0.279 98 N C 0.291 175.794 175.510 -0.011 0.000 1.287 98 N CA 0.115 53.155 53.050 -0.016 0.000 0.948 98 N CB 0.489 38.966 38.487 -0.016 0.000 1.255 98 N HN 0.423 nan 8.380 nan 0.000 0.485 99 V N 1.993 121.904 119.914 -0.005 0.000 3.451 99 V HA 0.252 4.372 4.120 0.000 0.000 0.332 99 V C 1.058 177.158 176.094 0.009 0.000 1.198 99 V CA -0.704 61.597 62.300 0.002 0.000 1.317 99 V CB -1.534 30.291 31.823 0.003 0.000 1.117 99 V HN 0.557 nan 8.190 nan 0.000 0.421 100 A N 1.234 124.059 122.820 0.009 0.000 2.565 100 A HA 0.488 4.808 4.320 0.000 0.000 0.237 100 A C -0.219 177.380 177.584 0.025 0.000 1.053 100 A CA 0.322 52.368 52.037 0.016 0.000 0.755 100 A CB 0.159 19.168 19.000 0.016 0.000 0.980 100 A HN 1.098 nan 8.150 nan 0.000 0.506 101 L N 3.360 124.600 121.223 0.028 0.000 2.680 101 L HA 0.276 4.616 4.340 0.000 0.000 0.260 101 L C -1.191 175.702 176.870 0.038 0.000 0.975 101 L CA -0.468 54.395 54.840 0.038 0.000 0.920 101 L CB 1.029 43.109 42.059 0.034 0.000 1.234 101 L HN 0.729 nan 8.230 nan 0.000 0.429 102 N N 3.795 122.524 118.700 0.049 0.000 2.437 102 N HA 0.175 4.915 4.740 0.000 0.000 0.243 102 N C 0.238 175.774 175.510 0.043 0.000 1.041 102 N CA -0.190 52.883 53.050 0.037 0.000 0.940 102 N CB 2.211 40.719 38.487 0.035 0.000 1.133 102 N HN 0.370 nan 8.380 nan 0.000 0.506 103 V N 3.098 123.028 119.914 0.026 0.000 3.070 103 V HA -0.047 4.073 4.120 0.000 0.000 0.359 103 V C 0.975 177.065 176.094 -0.005 0.000 1.438 103 V CA 0.085 62.401 62.300 0.026 0.000 1.571 103 V CB -1.110 30.724 31.823 0.019 0.000 1.246 103 V HN 0.443 nan 8.190 nan 0.000 0.463 104 Q N 2.200 121.975 119.800 -0.040 0.000 2.608 104 Q HA -0.112 4.228 4.340 0.000 0.000 0.301 104 Q C 0.707 176.625 176.000 -0.136 0.000 1.257 104 Q CA 0.619 56.324 55.803 -0.162 0.000 1.044 104 Q CB -0.245 28.224 28.738 -0.449 0.000 1.232 104 Q HN 0.789 nan 8.270 nan 0.000 0.448 105 E N 1.365 121.520 120.200 -0.075 0.000 2.417 105 E HA 0.076 4.426 4.350 0.000 0.000 0.261 105 E C -0.827 175.740 176.600 -0.055 0.000 1.000 105 E CA -0.247 56.127 56.400 -0.043 0.000 0.919 105 E CB 0.657 30.340 29.700 -0.029 0.000 0.955 105 E HN 0.157 nan 8.360 nan 0.000 0.455 106 V N 6.725 126.625 119.914 -0.024 0.000 2.334 106 V HA 0.004 4.124 4.120 0.000 0.000 0.267 106 V C 1.127 177.217 176.094 -0.007 0.000 1.040 106 V CA -0.332 61.961 62.300 -0.012 0.000 0.866 106 V CB 0.776 32.617 31.823 0.030 0.000 1.019 106 V HN 0.867 nan 8.190 nan 0.000 0.468 107 Q N 2.350 122.142 119.800 -0.014 0.000 2.045 107 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 107 Q C 1.072 177.068 176.000 -0.006 0.000 1.026 107 Q CA 1.858 57.654 55.803 -0.011 0.000 0.885 107 Q CB -0.106 28.625 28.738 -0.011 0.000 0.984 107 Q HN 0.723 nan 8.270 nan 0.000 0.414 108 N N 0.061 118.760 118.700 -0.002 0.000 2.469 108 N HA 0.097 4.837 4.740 0.000 0.000 0.253 108 N C -2.031 173.482 175.510 0.005 0.000 0.970 108 N CA -1.536 51.514 53.050 -0.000 0.000 0.940 108 N CB 1.502 39.989 38.487 0.000 0.000 1.128 108 N HN 0.014 nan 8.380 nan 0.000 0.503 109 P HA 0.002 nan 4.420 nan 0.000 0.229 109 P C -0.211 177.091 177.300 0.004 0.000 1.160 109 P CA 0.574 63.677 63.100 0.005 0.000 0.777 109 P CB 0.449 32.147 31.700 -0.004 0.000 0.814 110 N N 0.727 119.428 118.700 0.001 0.000 3.111 110 N HA 0.165 4.905 4.740 0.000 0.000 0.302 110 N C 0.780 176.296 175.510 0.010 0.000 1.317 110 N CA 0.263 53.314 53.050 0.002 0.000 1.151 110 N CB 0.064 38.550 38.487 -0.002 0.000 1.456 110 N HN 0.319 nan 8.380 nan 0.000 0.547 111 L N -1.645 119.587 121.223 0.015 0.000 4.368 111 L HA 0.096 4.436 4.340 0.000 0.000 0.430 111 L C 0.097 176.984 176.870 0.028 0.000 1.098 111 L CA 0.147 55.000 54.840 0.022 0.000 1.557 111 L CB 0.517 42.586 42.059 0.017 0.000 1.638 111 L HN -0.054 nan 8.230 nan 0.000 0.622 112 S N 0.394 116.108 115.700 0.024 0.000 2.516 112 S HA 0.567 5.037 4.470 0.000 0.000 0.268 112 S C 1.069 175.674 174.600 0.008 0.000 1.251 112 S CA 0.325 58.541 58.200 0.027 0.000 1.153 112 S CB 1.405 64.627 63.200 0.038 0.000 1.009 112 S HN 0.270 nan 8.310 nan 0.000 0.479 113 A N 6.884 129.702 122.820 -0.003 0.000 1.892 113 A HA 0.008 4.328 4.320 0.000 0.000 0.218 113 A C -0.617 176.929 177.584 -0.064 0.000 1.188 113 A CA 1.657 53.668 52.037 -0.044 0.000 0.631 113 A CB -1.791 17.160 19.000 -0.081 0.000 0.822 113 A HN 0.634 nan 8.150 nan 0.000 0.447 114 P HA -0.174 nan 4.420 nan 0.000 0.219 114 P C 1.188 178.486 177.300 -0.004 0.000 1.145 114 P CA 1.061 64.146 63.100 -0.026 0.000 0.813 114 P CB -0.064 31.645 31.700 0.015 0.000 0.771 115 L N -2.115 119.105 121.223 -0.005 0.000 2.185 115 L HA -0.052 4.288 4.340 0.000 0.000 0.198 115 L C 2.324 179.183 176.870 -0.019 0.000 1.079 115 L CA 0.671 55.510 54.840 -0.001 0.000 0.780 115 L CB -1.143 40.917 42.059 0.002 0.000 0.955 115 L HN -0.220 nan 8.230 nan 0.000 0.462 116 V N 0.828 120.726 119.914 -0.026 0.000 2.278 116 V HA -0.379 3.741 4.120 0.000 0.000 0.251 116 V C 2.787 178.853 176.094 -0.046 0.000 1.062 116 V CA 2.106 64.386 62.300 -0.033 0.000 1.038 116 V CB -1.344 30.461 31.823 -0.030 0.000 0.646 116 V HN 0.505 nan 8.190 nan 0.000 0.447 117 A N -0.533 122.245 122.820 -0.070 0.000 1.845 117 A HA -0.299 4.021 4.320 0.000 0.000 0.215 117 A C 2.191 179.733 177.584 -0.070 0.000 1.195 117 A CA 2.064 54.041 52.037 -0.100 0.000 0.616 117 A CB -0.636 18.268 19.000 -0.161 0.000 0.832 117 A HN 0.625 nan 8.150 nan 0.000 0.443 118 Q N -1.258 118.523 119.800 -0.032 0.000 2.364 118 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 118 Q C 2.212 178.218 176.000 0.011 0.000 0.977 118 Q CA 0.956 56.772 55.803 0.023 0.000 0.885 118 Q CB -0.134 28.657 28.738 0.087 0.000 0.941 118 Q HN 0.506 nan 8.270 nan 0.000 0.464 119 R N 0.448 120.939 120.500 -0.016 0.000 2.093 119 R HA -0.047 4.293 4.340 0.000 0.000 0.224 119 R C 1.775 178.065 176.300 -0.015 0.000 1.101 119 R CA 0.893 56.979 56.100 -0.023 0.000 0.979 119 R CB -0.054 30.228 30.300 -0.031 0.000 0.877 119 R HN 0.159 nan 8.270 nan 0.000 0.441 120 V N 1.012 120.914 119.914 -0.020 0.000 2.379 120 V HA -0.035 4.085 4.120 0.000 0.000 0.243 120 V C 2.538 178.634 176.094 0.004 0.000 1.035 120 V CA 1.412 63.706 62.300 -0.010 0.000 1.035 120 V CB -0.738 31.070 31.823 -0.024 0.000 0.673 120 V HN 0.377 nan 8.190 nan 0.000 0.457 121 A N -0.444 122.365 122.820 -0.019 0.000 2.042 121 A HA -0.285 4.035 4.320 0.000 0.000 0.222 121 A C 2.170 179.767 177.584 0.023 0.000 1.167 121 A CA 2.132 54.157 52.037 -0.019 0.000 0.649 121 A CB -0.409 18.560 19.000 -0.052 0.000 0.809 121 A HN 0.634 nan 8.150 nan 0.000 0.457 122 E N -0.755 119.471 120.200 0.044 0.000 2.076 122 E HA -0.155 4.195 4.350 0.000 0.000 0.190 122 E C 2.301 178.964 176.600 0.104 0.000 0.979 122 E CA 0.899 57.339 56.400 0.066 0.000 0.807 122 E CB -0.180 29.554 29.700 0.056 0.000 0.761 122 E HN 0.776 nan 8.360 nan 0.000 0.454 123 Q N 0.609 120.481 119.800 0.121 0.000 2.045 123 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 123 Q C 2.280 178.472 176.000 0.320 0.000 0.991 123 Q CA 1.424 57.382 55.803 0.259 0.000 0.851 123 Q CB -0.287 28.539 28.738 0.146 0.000 0.911 123 Q HN 0.333 nan 8.270 nan 0.000 0.418 124 I N 0.828 121.495 120.570 0.161 0.000 2.454 124 I HA -0.229 3.941 4.170 0.000 0.000 0.254 124 I C 1.837 177.967 176.117 0.021 0.000 1.156 124 I CA 1.044 62.402 61.300 0.097 0.000 1.433 124 I CB -0.247 37.793 38.000 0.067 0.000 1.082 124 I HN 0.251 nan 8.210 nan 0.000 0.432 125 E N 0.665 120.876 120.200 0.018 0.000 2.472 125 E HA -0.115 4.235 4.350 0.000 0.000 0.200 125 E C 1.386 177.947 176.600 -0.065 0.000 1.046 125 E CA 0.456 56.836 56.400 -0.033 0.000 0.871 125 E CB 0.139 29.838 29.700 -0.002 0.000 0.806 125 E HN 0.478 nan 8.360 nan 0.000 0.533 126 R N 0.249 120.709 120.500 -0.066 0.000 2.543 126 R HA 0.195 4.535 4.340 0.000 0.000 0.323 126 R C -0.652 175.301 176.300 -0.579 0.000 1.002 126 R CA -0.359 55.615 56.100 -0.210 0.000 1.106 126 R CB 0.556 30.848 30.300 -0.014 0.000 1.280 126 R HN -0.129 nan 8.270 nan 0.000 0.549 127 R N 0.343 120.609 120.500 -0.389 0.000 2.448 127 R HA -0.155 4.185 4.340 0.000 0.000 0.336 127 R C -1.584 174.325 176.300 -0.651 0.000 1.038 127 R CA 0.528 56.399 56.100 -0.382 0.000 0.804 127 R CB -1.835 28.274 30.300 -0.317 0.000 2.350 127 R HN 0.082 nan 8.270 nan 0.000 0.484 128 F N -0.070 119.898 119.950 0.029 0.000 2.601 128 F HA 0.615 5.142 4.527 0.000 0.000 0.309 128 F C 0.446 176.258 175.800 0.020 0.000 1.089 128 F CA -1.262 56.749 58.000 0.019 0.000 0.940 128 F CB 1.620 40.625 39.000 0.009 0.000 1.273 128 F HN 0.392 nan 8.300 nan 0.000 0.450 129 A N 1.813 124.780 122.820 0.245 0.000 2.515 129 A HA 0.259 4.579 4.320 0.000 0.000 0.276 129 A C 0.840 178.485 177.584 0.102 0.000 1.104 129 A CA 0.100 52.215 52.037 0.130 0.000 0.822 129 A CB -0.606 18.453 19.000 0.098 0.000 1.016 129 A HN 0.702 nan 8.150 nan 0.000 0.530 130 V N 3.610 123.575 119.914 0.084 0.000 3.141 130 V HA -0.158 3.962 4.120 0.000 0.000 0.265 130 V C 2.395 178.514 176.094 0.042 0.000 1.126 130 V CA 2.015 64.354 62.300 0.064 0.000 1.141 130 V CB -1.139 30.721 31.823 0.061 0.000 0.743 130 V HN 0.967 nan 8.190 nan 0.000 0.492 131 R N 1.225 121.749 120.500 0.040 0.000 2.070 131 R HA -0.113 4.227 4.340 0.000 0.000 0.227 131 R C 2.498 178.807 176.300 0.015 0.000 1.147 131 R CA 1.949 58.065 56.100 0.028 0.000 0.924 131 R CB -0.564 29.753 30.300 0.028 0.000 0.827 131 R HN 0.401 nan 8.270 nan 0.000 0.431 132 R N 0.053 120.562 120.500 0.015 0.000 2.103 132 R HA -0.174 4.166 4.340 0.000 0.000 0.234 132 R C 2.078 178.374 176.300 -0.007 0.000 1.132 132 R CA 2.068 58.169 56.100 0.001 0.000 0.925 132 R CB -0.826 29.473 30.300 -0.000 0.000 0.842 132 R HN 0.354 nan 8.270 nan 0.000 0.430 133 A N 1.033 123.854 122.820 0.001 0.000 1.984 133 A HA -0.273 4.047 4.320 0.000 0.000 0.224 133 A C 2.194 179.770 177.584 -0.014 0.000 1.256 133 A CA 2.377 54.410 52.037 -0.006 0.000 0.679 133 A CB -0.825 18.191 19.000 0.026 0.000 0.829 133 A HN 0.528 nan 8.150 nan 0.000 0.483 134 I N -1.600 118.964 120.570 -0.010 0.000 2.235 134 I HA -0.141 4.029 4.170 0.000 0.000 0.241 134 I C 2.432 178.524 176.117 -0.041 0.000 1.085 134 I CA 1.628 62.913 61.300 -0.025 0.000 1.378 134 I CB -0.260 37.725 38.000 -0.025 0.000 1.076 134 I HN 0.305 nan 8.210 nan 0.000 0.415 135 K N 1.414 121.791 120.400 -0.039 0.000 2.148 135 K HA -0.206 4.114 4.320 0.000 0.000 0.204 135 K C 2.086 178.664 176.600 -0.037 0.000 1.050 135 K CA 1.512 57.772 56.287 -0.045 0.000 0.942 135 K CB -0.307 32.172 32.500 -0.035 0.000 0.724 135 K HN 0.287 nan 8.250 nan 0.000 0.446 136 Q N -0.553 119.228 119.800 -0.032 0.000 2.079 136 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 136 Q C 1.206 177.185 176.000 -0.035 0.000 0.974 136 Q CA 1.451 57.234 55.803 -0.034 0.000 0.840 136 Q CB -0.210 28.504 28.738 -0.040 0.000 0.898 136 Q HN 0.394 nan 8.270 nan 0.000 0.430 137 A N -0.328 122.471 122.820 -0.035 0.000 2.276 137 A HA 0.149 4.469 4.320 0.000 0.000 0.212 137 A C 1.168 178.735 177.584 -0.028 0.000 1.230 137 A CA 0.260 52.278 52.037 -0.032 0.000 0.844 137 A CB 0.364 19.346 19.000 -0.031 0.000 0.860 137 A HN 0.278 nan 8.150 nan 0.000 0.486 138 V N -1.718 118.177 119.914 -0.032 0.000 3.480 138 V HA 0.015 4.135 4.120 0.000 0.000 0.263 138 V C 1.910 177.989 176.094 -0.025 0.000 1.442 138 V CA 0.933 63.214 62.300 -0.031 0.000 1.053 138 V CB 0.507 32.297 31.823 -0.054 0.000 0.846 138 V HN 0.552 nan 8.190 nan 0.000 0.440 139 Q N 0.732 120.516 119.800 -0.026 0.000 2.444 139 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 139 Q C 1.945 177.935 176.000 -0.016 0.000 0.948 139 Q CA 1.252 57.043 55.803 -0.021 0.000 0.946 139 Q CB -0.010 28.714 28.738 -0.022 0.000 1.027 139 Q HN 0.608 nan 8.270 nan 0.000 0.513 140 R N -1.800 118.689 120.500 -0.017 0.000 2.084 140 R HA 0.104 4.444 4.340 0.000 0.000 0.209 140 R C 1.645 177.941 176.300 -0.007 0.000 1.173 140 R CA 0.880 56.971 56.100 -0.015 0.000 1.053 140 R CB -0.079 30.208 30.300 -0.021 0.000 0.948 140 R HN 0.170 nan 8.270 nan 0.000 0.460 141 V N 1.549 121.461 119.914 -0.004 0.000 2.407 141 V HA -0.225 3.895 4.120 0.000 0.000 0.248 141 V C 2.444 178.548 176.094 0.017 0.000 1.055 141 V CA 1.376 63.681 62.300 0.008 0.000 1.049 141 V CB -0.258 31.573 31.823 0.014 0.000 0.662 141 V HN 0.396 nan 8.190 nan 0.000 0.455 142 M N -0.734 118.873 119.600 0.013 0.000 2.160 142 M HA -0.047 4.433 4.480 0.000 0.000 0.264 142 M C 2.209 178.518 176.300 0.015 0.000 1.073 142 M CA 1.554 56.866 55.300 0.020 0.000 1.142 142 M CB -0.791 31.815 32.600 0.011 0.000 1.358 142 M HN 0.344 nan 8.290 nan 0.000 0.422 143 E N 0.998 121.202 120.200 0.006 0.000 2.031 143 E HA -0.084 4.266 4.350 0.000 0.000 0.193 143 E C 0.920 177.523 176.600 0.004 0.000 0.994 143 E CA 1.290 57.692 56.400 0.004 0.000 0.800 143 E CB -0.181 29.518 29.700 -0.002 0.000 0.752 143 E HN 0.381 nan 8.360 nan 0.000 0.447 144 S N 0.313 116.014 115.700 0.002 0.000 3.988 144 S HA 0.301 4.771 4.470 0.000 0.000 0.180 144 S C 0.517 175.120 174.600 0.005 0.000 1.242 144 S CA 0.114 58.315 58.200 0.001 0.000 0.947 144 S CB -1.071 62.128 63.200 -0.002 0.000 1.519 144 S HN 0.537 nan 8.310 nan 0.000 0.439 145 G N 0.678 109.482 108.800 0.007 0.000 2.515 145 G HA2 0.271 4.232 3.960 0.000 0.000 0.208 145 G HA3 0.271 4.232 3.960 0.000 0.000 0.208 145 G C -0.068 174.841 174.900 0.015 0.000 0.737 145 G CA -0.260 44.846 45.100 0.009 0.000 0.987 145 G HN 1.758 nan 8.290 nan 0.000 0.307 146 A N 2.887 125.723 122.820 0.026 0.000 2.572 146 A HA 0.896 5.216 4.320 0.000 0.000 0.295 146 A C 0.636 178.261 177.584 0.069 0.000 1.072 146 A CA -0.437 51.627 52.037 0.044 0.000 0.691 146 A CB 1.300 20.333 19.000 0.055 0.000 1.291 146 A HN 0.432 nan 8.150 nan 0.000 0.404 147 K N 0.257 120.717 120.400 0.099 0.000 2.354 147 K HA 0.370 4.690 4.320 0.000 0.000 0.194 147 K C 0.561 177.429 176.600 0.447 0.000 1.038 147 K CA 1.009 57.409 56.287 0.188 0.000 1.052 147 K CB 1.137 33.602 32.500 -0.058 0.000 0.861 147 K HN 1.349 nan 8.250 nan 0.000 0.535 148 G N 0.203 109.203 108.800 0.334 0.000 2.402 148 G HA2 0.499 4.459 3.960 0.000 0.000 0.301 148 G HA3 0.499 4.459 3.960 0.000 0.000 0.301 148 G C -1.850 173.171 174.900 0.201 0.000 1.615 148 G CA -0.241 45.016 45.100 0.262 0.000 0.889 148 G HN 0.178 nan 8.290 nan 0.000 0.647 149 A N 0.599 123.482 122.820 0.104 0.000 2.609 149 A HA 0.999 5.319 4.320 0.000 0.000 0.291 149 A C -0.803 176.800 177.584 0.031 0.000 1.096 149 A CA -0.540 51.552 52.037 0.091 0.000 0.684 149 A CB 2.390 21.423 19.000 0.055 0.000 1.282 149 A HN 1.338 nan 8.150 nan 0.000 0.412 150 K N 0.448 120.892 120.400 0.074 0.000 2.583 150 K HA 0.562 4.882 4.320 0.000 0.000 0.260 150 K C -2.204 174.470 176.600 0.124 0.000 0.931 150 K CA -0.418 55.870 56.287 0.001 0.000 0.849 150 K CB 2.038 34.496 32.500 -0.070 0.000 1.347 150 K HN 0.676 nan 8.250 nan 0.000 0.425 151 V N 4.811 124.714 119.914 -0.019 0.000 2.735 151 V HA 0.605 4.726 4.120 0.000 0.000 0.310 151 V C -0.634 175.476 176.094 0.027 0.000 1.061 151 V CA -0.762 61.559 62.300 0.035 0.000 0.913 151 V CB 1.874 33.683 31.823 -0.023 0.000 1.005 151 V HN 0.669 nan 8.190 nan 0.000 0.428 152 I N 3.847 124.490 120.570 0.122 0.000 2.560 152 I HA 0.292 4.462 4.170 0.000 0.000 0.278 152 I C -0.552 175.634 176.117 0.116 0.000 1.089 152 I CA -0.554 60.844 61.300 0.164 0.000 1.086 152 I CB 1.894 40.071 38.000 0.295 0.000 1.202 152 I HN 0.280 nan 8.210 nan 0.000 0.471 153 V N 5.036 125.000 119.914 0.083 0.000 2.572 153 V HA 0.014 4.134 4.120 0.000 0.000 0.291 153 V C 1.401 177.539 176.094 0.073 0.000 1.039 153 V CA 0.494 62.825 62.300 0.053 0.000 1.055 153 V CB 1.415 33.265 31.823 0.045 0.000 0.969 153 V HN 0.976 nan 8.190 nan 0.000 0.482 154 S N 4.314 120.046 115.700 0.053 0.000 2.404 154 S HA 0.124 4.594 4.470 0.000 0.000 0.216 154 S C 0.868 175.504 174.600 0.060 0.000 1.039 154 S CA 0.634 58.873 58.200 0.066 0.000 1.062 154 S CB -0.372 62.861 63.200 0.056 0.000 1.046 154 S HN 1.845 nan 8.310 nan 0.000 0.415 155 G N -1.055 107.775 108.800 0.049 0.000 2.169 155 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 155 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 155 G C -0.292 174.630 174.900 0.037 0.000 1.742 155 G CA -0.612 44.513 45.100 0.041 0.000 0.904 155 G HN 0.319 nan 8.290 nan 0.000 0.735 156 R N 0.940 121.454 120.500 0.022 0.000 2.517 156 R HA -0.064 4.276 4.340 0.000 0.000 0.054 156 R C 0.853 177.129 176.300 -0.040 0.000 0.506 156 R CA -0.229 55.867 56.100 -0.006 0.000 0.918 156 R CB -0.947 29.391 30.300 0.063 0.000 0.837 156 R HN 0.685 nan 8.270 nan 0.000 0.584 157 I N 1.416 121.988 120.570 0.003 0.000 3.163 157 I HA -0.270 3.900 4.170 0.000 0.000 0.332 157 I C 1.707 177.795 176.117 -0.049 0.000 1.205 157 I CA 2.179 63.485 61.300 0.011 0.000 1.473 157 I CB 0.001 38.013 38.000 0.021 0.000 1.300 157 I HN 0.614 nan 8.210 nan 0.000 0.532 158 G N 4.349 113.140 108.800 -0.016 0.000 3.078 158 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 158 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 158 G C 1.000 175.747 174.900 -0.255 0.000 1.306 158 G CA 0.249 45.312 45.100 -0.060 0.000 0.841 158 G HN 1.878 nan 8.290 nan 0.000 0.530 159 G N -0.911 107.593 108.800 -0.493 0.000 2.234 159 G HA2 0.426 4.386 3.960 0.000 0.000 0.153 159 G HA3 0.426 4.386 3.960 0.000 0.000 0.153 159 G C 0.393 175.012 174.900 -0.469 0.000 1.013 159 G CA 1.031 45.554 45.100 -0.962 0.000 0.712 159 G HN 2.223 nan 8.290 nan 0.000 0.491 160 A N 0.603 123.263 122.820 -0.268 0.000 2.409 160 A HA 0.668 4.988 4.320 0.000 0.000 0.267 160 A C 1.242 178.749 177.584 -0.128 0.000 1.127 160 A CA 0.800 52.745 52.037 -0.155 0.000 0.795 160 A CB 0.245 19.186 19.000 -0.098 0.000 1.061 160 A HN 0.431 nan 8.150 nan 0.000 0.502 161 E N 1.203 121.345 120.200 -0.096 0.000 2.164 161 E HA -0.271 4.079 4.350 0.000 0.000 0.206 161 E C 0.744 177.316 176.600 -0.047 0.000 1.032 161 E CA 1.718 58.080 56.400 -0.064 0.000 0.832 161 E CB -0.055 29.620 29.700 -0.042 0.000 0.742 161 E HN 0.797 nan 8.360 nan 0.000 0.460 162 Q N 0.912 120.686 119.800 -0.043 0.000 2.580 162 Q HA 0.118 4.458 4.340 0.000 0.000 0.232 162 Q C -1.213 174.770 176.000 -0.029 0.000 1.326 162 Q CA -0.035 55.751 55.803 -0.029 0.000 0.887 162 Q CB 0.077 28.799 28.738 -0.025 0.000 1.617 162 Q HN 0.203 nan 8.270 nan 0.000 0.554 163 A N 5.117 127.924 122.820 -0.022 0.000 2.475 163 A HA 0.296 4.616 4.320 0.000 0.000 0.293 163 A C 0.381 177.966 177.584 0.000 0.000 1.252 163 A CA -0.295 51.735 52.037 -0.012 0.000 0.920 163 A CB -0.176 18.824 19.000 -0.000 0.000 1.125 163 A HN 0.903 nan 8.150 nan 0.000 0.528 164 R N 1.475 121.977 120.500 0.003 0.000 1.832 164 R HA 0.779 5.119 4.340 0.000 0.000 0.134 164 R C -0.003 176.314 176.300 0.028 0.000 0.929 164 R CA 0.003 56.110 56.100 0.012 0.000 1.715 164 R CB 0.118 30.425 30.300 0.011 0.000 1.392 164 R HN 0.410 nan 8.270 nan 0.000 0.655 165 T N -0.830 113.748 114.554 0.040 0.000 3.193 165 T HA 0.194 4.544 4.350 0.000 0.000 0.332 165 T C -1.979 172.776 174.700 0.092 0.000 1.208 165 T CA -0.671 61.468 62.100 0.066 0.000 1.080 165 T CB 1.564 70.471 68.868 0.065 0.000 1.180 165 T HN 0.571 nan 8.240 nan 0.000 0.469 166 E N 3.546 123.814 120.200 0.113 0.000 2.145 166 E HA 0.485 4.835 4.350 0.000 0.000 0.262 166 E C -1.409 175.313 176.600 0.203 0.000 0.883 166 E CA -0.718 55.763 56.400 0.134 0.000 0.748 166 E CB 0.780 30.532 29.700 0.086 0.000 1.140 166 E HN 0.569 nan 8.360 nan 0.000 0.417 167 W N 4.190 125.498 121.300 0.014 0.000 2.449 167 W HA 0.681 5.341 4.660 0.000 0.000 0.331 167 W C -1.062 175.464 176.519 0.011 0.000 1.119 167 W CA -0.317 57.035 57.345 0.012 0.000 1.240 167 W CB 1.581 31.041 29.460 0.000 0.000 1.251 167 W HN 0.550 nan 8.180 nan 0.000 0.576 168 A N 3.539 126.017 122.820 -0.570 0.000 2.534 168 A HA 0.725 5.045 4.320 0.000 0.000 0.300 168 A C -1.564 175.635 177.584 -0.641 0.000 1.054 168 A CA -0.023 51.703 52.037 -0.518 0.000 0.858 168 A CB 0.068 18.947 19.000 -0.202 0.000 1.333 168 A HN 1.548 nan 8.150 nan 0.000 0.391 169 A N 1.592 123.999 122.820 -0.689 0.000 2.586 169 A HA 0.930 5.250 4.320 0.000 0.000 0.290 169 A C -0.969 176.431 177.584 -0.307 0.000 1.086 169 A CA -0.111 51.640 52.037 -0.478 0.000 0.665 169 A CB 1.475 20.123 19.000 -0.586 0.000 1.279 169 A HN 1.514 nan 8.150 nan 0.000 0.423 170 Q N -0.623 119.073 119.800 -0.172 0.000 2.534 170 Q HA 0.535 4.875 4.340 0.000 0.000 0.290 170 Q C 0.501 176.473 176.000 -0.048 0.000 0.991 170 Q CA 0.344 56.091 55.803 -0.094 0.000 0.783 170 Q CB 1.838 30.537 28.738 -0.065 0.000 1.470 170 Q HN 2.665 nan 8.270 nan 0.000 0.406 171 G N 1.909 110.695 108.800 -0.023 0.000 3.031 171 G HA2 -0.318 3.642 3.960 0.000 0.000 0.289 171 G HA3 -0.318 3.642 3.960 0.000 0.000 0.289 171 G C -0.745 174.137 174.900 -0.031 0.000 1.393 171 G CA 0.434 45.534 45.100 0.001 0.000 1.010 171 G HN 0.995 nan 8.290 nan 0.000 0.579 172 R N -2.314 118.146 120.500 -0.067 0.000 2.825 172 R HA 0.574 4.914 4.340 0.000 0.000 0.274 172 R C -1.584 174.553 176.300 -0.271 0.000 1.026 172 R CA -0.490 55.509 56.100 -0.170 0.000 0.867 172 R CB 1.206 31.366 30.300 -0.233 0.000 1.268 172 R HN 1.137 nan 8.270 nan 0.000 0.491 173 V N 0.568 120.319 119.914 -0.272 0.000 3.317 173 V HA 0.213 4.333 4.120 0.000 0.000 0.363 173 V C -2.411 173.588 176.094 -0.157 0.000 1.205 173 V CA -0.946 61.225 62.300 -0.214 0.000 1.598 173 V CB 1.256 33.044 31.823 -0.059 0.000 0.958 173 V HN 0.698 nan 8.190 nan 0.000 0.534 174 P HA 0.097 nan 4.420 nan 0.000 0.240 174 P C 1.171 178.502 177.300 0.053 0.000 1.594 174 P CA 0.339 63.404 63.100 -0.058 0.000 1.184 174 P CB 0.190 31.846 31.700 -0.074 0.000 1.915 175 L N 0.658 121.893 121.223 0.020 0.000 2.642 175 L HA -0.186 4.154 4.340 0.000 0.000 0.236 175 L C 1.663 178.534 176.870 0.001 0.000 1.169 175 L CA 1.091 55.953 54.840 0.036 0.000 0.851 175 L CB -0.238 41.794 42.059 -0.045 0.000 0.968 175 L HN 0.423 nan 8.230 nan 0.000 0.453 176 H N -1.223 117.910 119.070 0.105 0.000 2.418 176 H HA 0.125 4.681 4.556 0.000 0.000 0.300 176 H C 0.513 175.995 175.328 0.258 0.000 1.041 176 H CA 0.567 56.688 56.048 0.123 0.000 1.364 176 H CB -0.050 29.741 29.762 0.048 0.000 1.439 176 H HN 0.195 nan 8.280 nan 0.000 0.540 177 T N 4.164 118.901 114.554 0.305 0.000 2.867 177 T HA -0.031 4.319 4.350 0.000 0.000 0.297 177 T C 1.789 176.620 174.700 0.217 0.000 0.989 177 T CA -0.220 62.015 62.100 0.225 0.000 1.159 177 T CB 0.826 69.797 68.868 0.171 0.000 0.928 177 T HN 0.050 nan 8.240 nan 0.000 0.538 178 L N 3.552 124.846 121.223 0.118 0.000 1.994 178 L HA -0.064 4.276 4.340 0.000 0.000 0.208 178 L C 2.387 179.242 176.870 -0.024 0.000 1.071 178 L CA 1.877 56.677 54.840 -0.067 0.000 0.745 178 L CB -0.904 41.075 42.059 -0.133 0.000 0.892 178 L HN 0.744 nan 8.230 nan 0.000 0.431 179 R N -0.038 120.479 120.500 0.028 0.000 2.849 179 R HA 0.223 4.564 4.340 0.000 0.000 0.238 179 R C 1.413 177.780 176.300 0.111 0.000 1.403 179 R CA 0.606 56.732 56.100 0.044 0.000 1.303 179 R CB -0.354 29.970 30.300 0.040 0.000 1.191 179 R HN 0.167 nan 8.270 nan 0.000 0.533 180 A N 1.650 124.575 122.820 0.175 0.000 1.878 180 A HA -0.094 4.226 4.320 0.000 0.000 0.213 180 A C 0.610 178.346 177.584 0.253 0.000 1.192 180 A CA 0.615 52.868 52.037 0.360 0.000 0.619 180 A CB -0.250 18.991 19.000 0.401 0.000 0.837 180 A HN 0.688 nan 8.150 nan 0.000 0.446 181 N N -1.782 117.016 118.700 0.163 0.000 2.568 181 N HA -0.122 4.618 4.740 0.000 0.000 0.285 181 N C -1.398 174.193 175.510 0.135 0.000 1.602 181 N CA 0.638 53.742 53.050 0.091 0.000 1.043 181 N CB -0.932 37.558 38.487 0.005 0.000 0.920 181 N HN 0.302 nan 8.380 nan 0.000 0.467 182 I N 2.189 122.863 120.570 0.174 0.000 2.607 182 I HA 0.258 4.428 4.170 0.000 0.000 0.290 182 I C -0.505 175.712 176.117 0.166 0.000 1.129 182 I CA -0.648 60.781 61.300 0.215 0.000 1.042 182 I CB 1.750 39.953 38.000 0.339 0.000 1.242 182 I HN 0.444 nan 8.210 nan 0.000 0.421 183 D N 4.528 125.006 120.400 0.130 0.000 2.339 183 D HA 0.053 4.693 4.640 0.000 0.000 0.256 183 D C -1.238 175.134 176.300 0.120 0.000 1.214 183 D CA 0.239 54.302 54.000 0.106 0.000 0.877 183 D CB 0.369 41.209 40.800 0.066 0.000 1.111 183 D HN 0.327 nan 8.370 nan 0.000 0.478 184 Y N 2.742 123.046 120.300 0.007 0.000 2.320 184 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 184 Y C 0.195 176.105 175.900 0.016 0.000 1.055 184 Y CA -0.436 57.644 58.100 -0.033 0.000 1.143 184 Y CB 1.379 39.866 38.460 0.046 0.000 1.193 184 Y HN 0.359 nan 8.280 nan 0.000 0.477 185 G N 5.406 113.819 108.800 -0.644 0.000 2.591 185 G HA2 0.457 4.417 3.960 0.000 0.000 0.306 185 G HA3 0.457 4.417 3.960 0.000 0.000 0.306 185 G C -2.131 172.464 174.900 -0.508 0.000 1.334 185 G CA -0.526 44.333 45.100 -0.401 0.000 0.981 185 G HN 0.555 nan 8.290 nan 0.000 0.491 186 F N 0.970 120.697 119.950 -0.371 0.000 2.452 186 F HA 0.876 5.403 4.527 0.000 0.000 0.353 186 F C 0.328 176.049 175.800 -0.131 0.000 1.089 186 F CA -0.283 57.563 58.000 -0.258 0.000 1.080 186 F CB 2.148 41.075 39.000 -0.122 0.000 1.399 186 F HN 0.868 nan 8.300 nan 0.000 0.492 187 A N 1.540 123.852 122.820 -0.846 0.000 2.571 187 A HA 0.580 4.900 4.320 0.000 0.000 0.296 187 A C -2.613 174.601 177.584 -0.616 0.000 1.005 187 A CA -0.698 51.045 52.037 -0.490 0.000 0.682 187 A CB 0.748 19.568 19.000 -0.300 0.000 1.292 187 A HN 0.503 nan 8.150 nan 0.000 0.420 188 L N 1.680 122.748 121.223 -0.259 0.000 2.492 188 L HA 0.494 4.834 4.340 0.000 0.000 0.258 188 L C 0.892 177.711 176.870 -0.085 0.000 1.028 188 L CA 0.143 54.886 54.840 -0.162 0.000 0.900 188 L CB 0.632 42.660 42.059 -0.052 0.000 1.191 188 L HN 1.210 nan 8.230 nan 0.000 0.459 189 A N 3.610 126.383 122.820 -0.079 0.000 2.478 189 A HA 0.048 4.368 4.320 0.000 0.000 0.239 189 A C 1.099 178.657 177.584 -0.043 0.000 1.480 189 A CA -0.426 51.587 52.037 -0.039 0.000 1.308 189 A CB -0.857 18.130 19.000 -0.020 0.000 0.899 189 A HN 0.715 nan 8.150 nan 0.000 0.600 190 R N 0.673 121.145 120.500 -0.046 0.000 2.955 190 R HA 0.030 4.370 4.340 0.000 0.000 0.334 190 R C 0.013 176.245 176.300 -0.112 0.000 0.778 190 R CA 1.023 57.087 56.100 -0.060 0.000 1.110 190 R CB -1.018 29.255 30.300 -0.046 0.000 0.889 190 R HN 0.415 nan 8.270 nan 0.000 0.396 191 T N -0.599 113.843 114.554 -0.187 0.000 2.889 191 T HA 0.221 4.571 4.350 0.000 0.000 0.278 191 T C 1.164 175.635 174.700 -0.383 0.000 0.995 191 T CA -0.591 61.277 62.100 -0.387 0.000 0.966 191 T CB 1.576 69.951 68.868 -0.821 0.000 1.237 191 T HN 0.412 nan 8.240 nan 0.000 0.591 192 T N 0.269 114.520 114.554 -0.504 0.000 2.951 192 T HA -0.006 4.344 4.350 0.000 0.000 0.268 192 T C 1.024 175.617 174.700 -0.179 0.000 1.073 192 T CA 1.142 63.073 62.100 -0.281 0.000 1.134 192 T CB -0.528 68.218 68.868 -0.205 0.000 0.884 192 T HN 0.792 nan 8.240 nan 0.000 0.479 193 Y N 0.330 120.622 120.300 -0.012 0.000 2.485 193 Y HA 0.659 5.209 4.550 0.000 0.000 0.260 193 Y C 1.044 176.940 175.900 -0.006 0.000 1.173 193 Y CA -0.900 57.195 58.100 -0.009 0.000 1.252 193 Y CB -0.402 38.052 38.460 -0.010 0.000 1.123 193 Y HN 0.186 nan 8.280 nan 0.000 0.524 194 G N -0.431 108.426 108.800 0.093 0.000 2.480 194 G HA2 0.286 4.247 3.960 0.000 0.000 0.109 194 G HA3 0.286 4.247 3.960 0.000 0.000 0.109 194 G C -1.696 173.231 174.900 0.044 0.000 1.172 194 G CA -0.220 44.939 45.100 0.100 0.000 1.091 194 G HN 0.139 nan 8.290 nan 0.000 0.464 195 V N 1.074 121.032 119.914 0.074 0.000 3.114 195 V HA 0.794 4.914 4.120 0.000 0.000 0.308 195 V C -0.090 176.041 176.094 0.062 0.000 1.168 195 V CA -0.712 61.615 62.300 0.044 0.000 1.015 195 V CB 1.878 33.725 31.823 0.039 0.000 1.050 195 V HN 0.767 nan 8.190 nan 0.000 0.433 196 L N 0.905 122.145 121.223 0.029 0.000 2.876 196 L HA 0.985 5.325 4.340 0.000 0.000 0.227 196 L C 0.375 177.229 176.870 -0.026 0.000 2.036 196 L CA 0.079 54.932 54.840 0.021 0.000 2.532 196 L CB 1.363 43.433 42.059 0.017 0.000 2.567 196 L HN 0.929 nan 8.230 nan 0.000 0.601 197 G N -0.106 108.640 108.800 -0.091 0.000 2.169 197 G HA2 0.448 4.408 3.960 0.000 0.000 0.286 197 G HA3 0.448 4.408 3.960 0.000 0.000 0.286 197 G C -1.889 172.876 174.900 -0.225 0.000 1.742 197 G CA -0.464 44.505 45.100 -0.218 0.000 0.904 197 G HN 0.178 nan 8.290 nan 0.000 0.735 198 V N 1.486 121.146 119.914 -0.423 0.000 2.715 198 V HA 0.778 4.898 4.120 0.000 0.000 0.310 198 V C -0.027 175.922 176.094 -0.241 0.000 1.054 198 V CA -0.979 61.168 62.300 -0.255 0.000 0.928 198 V CB 2.176 33.866 31.823 -0.221 0.000 1.007 198 V HN 0.732 nan 8.190 nan 0.000 0.437 199 K N 1.923 122.280 120.400 -0.072 0.000 2.482 199 K HA 0.829 5.149 4.320 0.000 0.000 0.251 199 K C -1.023 175.551 176.600 -0.044 0.000 0.936 199 K CA -0.462 55.792 56.287 -0.055 0.000 0.791 199 K CB 2.518 35.179 32.500 0.269 0.000 1.213 199 K HN 0.898 nan 8.250 nan 0.000 0.428 200 A N 2.640 125.284 122.820 -0.294 0.000 2.371 200 A HA 0.701 5.021 4.320 0.000 0.000 0.311 200 A C -1.763 175.689 177.584 -0.221 0.000 1.068 200 A CA -0.633 51.337 52.037 -0.112 0.000 0.744 200 A CB 0.674 19.604 19.000 -0.116 0.000 1.239 200 A HN 0.633 nan 8.150 nan 0.000 0.435 201 Y N 3.020 123.373 120.300 0.088 0.000 2.426 201 Y HA 0.425 4.975 4.550 0.000 0.000 0.325 201 Y C -0.240 175.736 175.900 0.126 0.000 0.989 201 Y CA -1.172 57.018 58.100 0.151 0.000 1.284 201 Y CB 1.144 39.700 38.460 0.160 0.000 1.104 201 Y HN 0.437 nan 8.280 nan 0.000 0.481 202 I N 4.102 124.811 120.570 0.232 0.000 2.312 202 I HA 0.177 4.347 4.170 0.000 0.000 0.290 202 I C -0.241 176.031 176.117 0.259 0.000 1.008 202 I CA -0.866 60.551 61.300 0.196 0.000 1.226 202 I CB 0.355 38.421 38.000 0.110 0.000 1.371 202 I HN 0.371 nan 8.210 nan 0.000 0.468 203 F N 7.249 127.256 119.950 0.095 0.000 2.389 203 F HA 0.542 5.069 4.527 0.000 0.000 0.337 203 F C -0.096 175.741 175.800 0.062 0.000 1.112 203 F CA -0.055 57.996 58.000 0.085 0.000 1.192 203 F CB 0.884 39.930 39.000 0.076 0.000 1.185 203 F HN 0.349 nan 8.300 nan 0.000 0.552 204 L N 2.488 123.314 121.223 -0.662 0.000 2.974 204 L HA 0.620 4.960 4.340 0.000 0.000 0.223 204 L C 0.987 177.424 176.870 -0.722 0.000 1.936 204 L CA -0.686 53.850 54.840 -0.506 0.000 2.503 204 L CB -0.514 41.407 42.059 -0.229 0.000 2.405 204 L HN 0.639 nan 8.230 nan 0.000 0.621 205 G N -1.312 107.250 108.800 -0.396 0.000 2.516 205 G HA2 0.428 4.388 3.960 0.000 0.000 0.276 205 G HA3 0.428 4.388 3.960 0.000 0.000 0.276 205 G C -0.322 174.424 174.900 -0.257 0.000 1.390 205 G CA 0.444 45.375 45.100 -0.282 0.000 1.050 205 G HN 0.679 nan 8.290 nan 0.000 0.519 206 E N -3.531 116.610 120.200 -0.098 0.000 3.427 206 E HA -0.034 4.316 4.350 0.000 0.000 0.167 206 E C 0.028 176.636 176.600 0.013 0.000 1.742 206 E CA 0.040 56.436 56.400 -0.007 0.000 1.262 206 E CB -0.354 29.397 29.700 0.084 0.000 2.092 206 E HN 0.504 nan 8.360 nan 0.000 0.922 207 V N 1.108 121.043 119.914 0.035 0.000 5.493 207 V HA -0.124 3.997 4.120 0.000 0.000 0.157 207 V C 0.550 176.655 176.094 0.018 0.000 0.732 207 V CA 2.062 64.380 62.300 0.030 0.000 0.552 207 V CB -3.065 28.772 31.823 0.024 0.000 0.166 207 V HN 0.541 nan 8.190 nan 0.000 0.368 208 I N 0.000 120.582 120.570 0.019 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494