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 2enu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF MEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 E N 4.660 124.913 120.200 0.088 0.000 2.351 2 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 2 E C -1.731 174.927 176.600 0.097 0.000 1.031 2 E CA 0.187 56.634 56.400 0.078 0.000 0.911 2 E CB 0.611 30.390 29.700 0.131 0.000 0.986 2 E HN 0.560 nan 8.360 nan 0.000 0.446 3 L N 5.239 126.469 121.223 0.012 0.000 2.409 3 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 3 L C -1.161 175.652 176.870 -0.095 0.000 0.980 3 L CA -0.956 53.893 54.840 0.015 0.000 0.826 3 L CB 1.301 43.324 42.059 -0.061 0.000 1.268 3 L HN 0.601 nan 8.230 nan 0.000 0.407 4 W N 4.308 125.555 121.300 -0.088 0.000 2.349 4 W HA 0.527 5.187 4.660 -0.000 0.000 0.309 4 W C -0.804 175.596 176.519 -0.199 0.000 1.083 4 W CA -0.306 56.961 57.345 -0.130 0.000 1.224 4 W CB 1.224 30.590 29.460 -0.158 0.000 1.256 4 W HN 0.147 nan 8.180 nan 0.000 0.461 5 L N 4.839 126.034 121.223 -0.047 0.000 2.265 5 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 5 L C -0.204 176.611 176.870 -0.092 0.000 1.033 5 L CA -0.582 54.199 54.840 -0.097 0.000 0.814 5 L CB 0.848 42.844 42.059 -0.104 0.000 1.203 5 L HN 0.078 nan 8.230 nan 0.000 0.423 6 V N 3.982 123.788 119.914 -0.181 0.000 2.384 6 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 6 V C 0.246 176.280 176.094 -0.099 0.000 1.020 6 V CA -0.857 61.344 62.300 -0.165 0.000 0.850 6 V CB 1.540 33.125 31.823 -0.397 0.000 0.987 6 V HN 0.655 nan 8.190 nan 0.000 0.436 7 R N 3.564 124.021 120.500 -0.073 0.000 2.265 7 R HA 0.340 4.680 4.340 -0.000 0.000 0.314 7 R C 0.292 176.521 176.300 -0.118 0.000 1.053 7 R CA -0.605 55.413 56.100 -0.136 0.000 0.931 7 R CB 0.490 30.704 30.300 -0.144 0.000 1.024 7 R HN 1.000 nan 8.270 nan 0.000 0.457 8 H N 1.905 120.964 119.070 -0.018 0.000 2.895 8 H HA 0.184 4.740 4.556 -0.000 0.000 0.371 8 H C 0.585 175.932 175.328 0.032 0.000 1.219 8 H CA 0.045 56.099 56.048 0.010 0.000 1.431 8 H CB 0.229 29.955 29.762 -0.060 0.000 1.414 8 H HN 0.730 nan 8.280 nan 0.000 0.617 9 G N 0.423 109.374 108.800 0.251 0.000 2.699 9 G HA2 0.170 4.130 3.960 -0.000 0.000 0.246 9 G HA3 0.170 4.130 3.960 -0.000 0.000 0.246 9 G C -0.518 174.538 174.900 0.260 0.000 1.219 9 G CA -0.322 44.885 45.100 0.178 0.000 0.866 9 G HN 0.986 nan 8.290 nan 0.000 0.572 10 E N -1.262 119.029 120.200 0.151 0.000 2.404 10 E HA 0.427 4.777 4.350 -0.000 0.000 0.261 10 E C 0.337 177.018 176.600 0.134 0.000 1.074 10 E CA -0.242 56.248 56.400 0.151 0.000 0.917 10 E CB 0.674 30.432 29.700 0.096 0.000 0.965 10 E HN 0.499 nan 8.360 nan 0.000 0.433 11 T N -0.540 114.099 114.554 0.142 0.000 2.883 11 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 11 T C 1.042 175.803 174.700 0.101 0.000 1.041 11 T CA -0.984 61.162 62.100 0.076 0.000 1.007 11 T CB 0.631 69.520 68.868 0.035 0.000 1.220 11 T HN 0.497 nan 8.240 nan 0.000 0.552 12 L N -0.888 120.375 121.223 0.068 0.000 2.131 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 12 L C 2.016 179.070 176.870 0.306 0.000 1.092 12 L CA 1.166 56.091 54.840 0.141 0.000 0.759 12 L CB -0.360 41.766 42.059 0.111 0.000 0.903 12 L HN 0.671 nan 8.230 nan 0.000 0.435 13 W N 0.074 121.410 121.300 0.059 0.000 2.825 13 W HA -0.073 4.587 4.660 -0.000 0.000 0.243 13 W C 2.273 178.826 176.519 0.057 0.000 1.293 13 W CA 0.440 57.820 57.345 0.058 0.000 1.403 13 W CB -1.041 28.460 29.460 0.068 0.000 1.134 13 W HN 0.282 nan 8.180 nan 0.000 0.666 14 N N 1.193 120.050 118.700 0.263 0.000 2.173 14 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 14 N C 2.038 177.614 175.510 0.110 0.000 1.025 14 N CA 1.976 55.123 53.050 0.161 0.000 0.852 14 N CB -0.222 38.346 38.487 0.135 0.000 0.998 14 N HN 0.208 nan 8.380 nan 0.000 0.427 15 R N 0.199 120.767 120.500 0.114 0.000 2.115 15 R HA 0.075 4.414 4.340 -0.000 0.000 0.226 15 R C 1.410 177.756 176.300 0.077 0.000 1.100 15 R CA 1.255 57.404 56.100 0.081 0.000 0.980 15 R CB -0.483 29.864 30.300 0.077 0.000 0.875 15 R HN 0.285 nan 8.270 nan 0.000 0.445 16 E N 0.678 120.941 120.200 0.106 0.000 2.427 16 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 16 E C 0.363 176.974 176.600 0.017 0.000 1.028 16 E CA 0.428 56.868 56.400 0.066 0.000 0.864 16 E CB 0.113 29.869 29.700 0.093 0.000 0.813 16 E HN 0.665 nan 8.360 nan 0.000 0.514 17 G N 2.226 111.048 108.800 0.037 0.000 2.298 17 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 17 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 17 G C -0.291 174.593 174.900 -0.026 0.000 1.075 17 G CA 0.291 45.404 45.100 0.022 0.000 0.960 17 G HN 0.113 nan 8.290 nan 0.000 0.502 18 R N -0.942 119.499 120.500 -0.098 0.000 2.711 18 R HA 0.586 4.926 4.340 -0.000 0.000 0.284 18 R C 0.670 176.867 176.300 -0.171 0.000 0.968 18 R CA -1.109 54.811 56.100 -0.299 0.000 0.924 18 R CB 1.420 31.198 30.300 -0.872 0.000 1.162 18 R HN 0.211 nan 8.270 nan 0.000 0.465 19 L N 3.379 124.437 121.223 -0.274 0.000 2.534 19 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 19 L C -0.402 176.482 176.870 0.022 0.000 1.178 19 L CA -0.016 54.605 54.840 -0.365 0.000 0.907 19 L CB 0.147 41.659 42.059 -0.913 0.000 1.164 19 L HN 0.300 nan 8.230 nan 0.000 0.482 20 L N 4.159 125.588 121.223 0.342 0.000 2.345 20 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 20 L C 0.193 177.451 176.870 0.646 0.000 0.999 20 L CA 0.304 55.515 54.840 0.620 0.000 0.849 20 L CB 1.214 43.609 42.059 0.560 0.000 1.220 20 L HN 0.536 nan 8.230 nan 0.000 0.422 21 G N 2.975 112.169 108.800 0.657 0.000 2.487 21 G HA2 0.038 3.998 3.960 -0.000 0.000 0.212 21 G HA3 0.038 3.998 3.960 -0.000 0.000 0.212 21 G C -0.101 175.045 174.900 0.411 0.000 1.988 21 G CA 0.078 45.424 45.100 0.410 0.000 0.724 21 G HN 0.574 nan 8.290 nan 0.000 0.755 22 W N 2.290 123.633 121.300 0.072 0.000 3.290 22 W HA 0.384 5.044 4.660 -0.000 0.000 0.287 22 W C 0.528 177.036 176.519 -0.019 0.000 1.288 22 W CA -0.699 56.610 57.345 -0.061 0.000 1.725 22 W CB -0.776 28.532 29.460 -0.253 0.000 1.103 22 W HN -0.049 nan 8.180 nan 0.000 0.670 23 T N 1.356 116.071 114.554 0.269 0.000 2.817 23 T HA -0.075 4.275 4.350 -0.000 0.000 0.295 23 T C -0.001 174.679 174.700 -0.033 0.000 0.958 23 T CA 0.194 62.356 62.100 0.103 0.000 1.157 23 T CB 0.619 69.528 68.868 0.068 0.000 0.898 23 T HN -0.169 nan 8.240 nan 0.000 0.536 24 D N 4.244 124.604 120.400 -0.066 0.000 2.688 24 D HA 0.155 4.795 4.640 -0.000 0.000 0.228 24 D C 0.111 176.316 176.300 -0.159 0.000 1.116 24 D CA -0.131 53.808 54.000 -0.102 0.000 1.023 24 D CB -0.439 40.310 40.800 -0.084 0.000 1.100 24 D HN 0.441 nan 8.370 nan 0.000 0.487 25 L N 2.412 123.499 121.223 -0.226 0.000 2.417 25 L HA 0.357 4.697 4.340 -0.000 0.000 0.268 25 L C -1.634 175.126 176.870 -0.183 0.000 1.158 25 L CA -1.528 53.152 54.840 -0.267 0.000 0.819 25 L CB 0.743 42.562 42.059 -0.400 0.000 1.112 25 L HN 0.172 nan 8.230 nan 0.000 0.458 26 P HA 0.258 nan 4.420 nan 0.000 0.280 26 P C -0.781 176.465 177.300 -0.090 0.000 1.272 26 P CA -0.658 62.377 63.100 -0.110 0.000 0.819 26 P CB 1.159 32.807 31.700 -0.086 0.000 1.122 27 L N 0.545 121.729 121.223 -0.064 0.000 2.436 27 L HA 0.231 4.571 4.340 -0.000 0.000 0.265 27 L C 1.652 178.514 176.870 -0.012 0.000 1.168 27 L CA -0.187 54.638 54.840 -0.025 0.000 0.815 27 L CB 0.274 42.327 42.059 -0.010 0.000 1.109 27 L HN 0.511 nan 8.230 nan 0.000 0.462 28 T N -1.316 113.245 114.554 0.011 0.000 2.770 28 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 28 T C 1.118 175.826 174.700 0.014 0.000 0.981 28 T CA -0.164 61.944 62.100 0.014 0.000 0.955 28 T CB 1.215 70.101 68.868 0.030 0.000 1.060 28 T HN 0.618 nan 8.240 nan 0.000 0.531 29 A N -0.017 122.811 122.820 0.013 0.000 1.933 29 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 29 A C 2.259 179.854 177.584 0.018 0.000 1.175 29 A CA 1.937 53.981 52.037 0.011 0.000 0.628 29 A CB -1.189 17.817 19.000 0.010 0.000 0.814 29 A HN 0.937 nan 8.150 nan 0.000 0.444 30 E N 0.151 120.366 120.200 0.024 0.000 2.106 30 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 30 E C 1.963 178.585 176.600 0.037 0.000 0.984 30 E CA 1.404 57.822 56.400 0.029 0.000 0.806 30 E CB -0.821 28.899 29.700 0.032 0.000 0.750 30 E HN 0.394 nan 8.360 nan 0.000 0.458 31 G N 0.372 109.198 108.800 0.043 0.000 2.422 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 31 G C 1.406 176.334 174.900 0.047 0.000 1.146 31 G CA 0.808 45.942 45.100 0.057 0.000 0.769 31 G HN 0.350 nan 8.290 nan 0.000 0.547 32 E N 0.431 120.647 120.200 0.028 0.000 2.107 32 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 32 E C 2.908 179.522 176.600 0.022 0.000 0.982 32 E CA 0.598 57.009 56.400 0.018 0.000 0.809 32 E CB -0.116 29.586 29.700 0.004 0.000 0.756 32 E HN 0.412 nan 8.360 nan 0.000 0.459 33 A N 1.363 124.197 122.820 0.024 0.000 1.930 33 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 33 A C 2.048 179.653 177.584 0.034 0.000 1.175 33 A CA 1.256 53.308 52.037 0.024 0.000 0.627 33 A CB -0.376 18.637 19.000 0.022 0.000 0.815 33 A HN 0.164 nan 8.150 nan 0.000 0.443 34 Q N -0.518 119.307 119.800 0.042 0.000 2.084 34 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 34 Q C 2.417 178.457 176.000 0.065 0.000 0.978 34 Q CA 1.411 57.245 55.803 0.052 0.000 0.844 34 Q CB -0.409 28.364 28.738 0.057 0.000 0.898 34 Q HN 0.683 nan 8.270 nan 0.000 0.426 35 A N 1.429 124.289 122.820 0.067 0.000 1.902 35 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 35 A C 2.015 179.643 177.584 0.072 0.000 1.181 35 A CA 1.235 53.321 52.037 0.080 0.000 0.623 35 A CB -0.386 18.645 19.000 0.052 0.000 0.818 35 A HN 0.208 nan 8.150 nan 0.000 0.443 36 R N -0.721 119.806 120.500 0.045 0.000 2.096 36 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 36 R C 2.322 178.647 176.300 0.042 0.000 1.127 36 R CA 1.335 57.456 56.100 0.034 0.000 0.968 36 R CB -0.313 29.998 30.300 0.018 0.000 0.861 36 R HN 0.473 nan 8.270 nan 0.000 0.440 37 R N 0.623 121.150 120.500 0.046 0.000 2.152 37 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 37 R C 2.189 178.523 176.300 0.057 0.000 1.117 37 R CA 0.897 57.023 56.100 0.044 0.000 0.981 37 R CB -0.235 30.090 30.300 0.042 0.000 0.870 37 R HN 0.231 nan 8.270 nan 0.000 0.451 38 L N 0.556 121.830 121.223 0.085 0.000 2.275 38 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 38 L C 2.457 179.397 176.870 0.117 0.000 1.119 38 L CA 0.966 55.872 54.840 0.110 0.000 0.790 38 L CB -0.283 41.879 42.059 0.170 0.000 0.919 38 L HN 0.121 nan 8.230 nan 0.000 0.443 39 K N 0.616 121.076 120.400 0.100 0.000 2.152 39 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 39 K C 1.712 178.322 176.600 0.016 0.000 1.048 39 K CA 1.314 57.639 56.287 0.065 0.000 0.933 39 K CB -0.159 32.352 32.500 0.018 0.000 0.721 39 K HN 0.345 nan 8.250 nan 0.000 0.447 40 G N -1.275 107.533 108.800 0.015 0.000 3.181 40 G HA2 0.181 4.141 3.960 -0.000 0.000 0.219 40 G HA3 0.181 4.141 3.960 -0.000 0.000 0.219 40 G C 0.709 175.604 174.900 -0.008 0.000 1.182 40 G CA 0.418 45.516 45.100 -0.003 0.000 0.791 40 G HN 0.360 nan 8.290 nan 0.000 0.537 41 A N -0.392 122.420 122.820 -0.013 0.000 1.878 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.201 41 A C 0.772 178.253 177.584 -0.173 0.000 1.684 41 A CA -0.214 51.793 52.037 -0.050 0.000 1.113 41 A CB 0.146 19.143 19.000 -0.005 0.000 1.131 41 A HN 0.178 nan 8.150 nan 0.000 0.472 42 L N 3.002 124.134 121.223 -0.151 0.000 2.453 42 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 42 L C -1.928 174.806 176.870 -0.227 0.000 1.182 42 L CA -1.478 53.169 54.840 -0.321 0.000 0.858 42 L CB 0.236 42.276 42.059 -0.033 0.000 1.120 42 L HN 0.277 nan 8.230 nan 0.000 0.474 43 P HA 0.058 nan 4.420 nan 0.000 0.274 43 P C -0.374 176.935 177.300 0.016 0.000 1.231 43 P CA -0.564 62.408 63.100 -0.214 0.000 0.790 43 P CB 0.971 32.506 31.700 -0.274 0.000 0.951 44 S N 1.996 117.706 115.700 0.016 0.000 3.811 44 S HA 0.229 4.699 4.470 -0.000 0.000 0.205 44 S C 0.595 175.268 174.600 0.122 0.000 1.445 44 S CA -0.584 57.647 58.200 0.053 0.000 1.097 44 S CB -1.311 61.852 63.200 -0.062 0.000 1.350 44 S HN 0.272 nan 8.310 nan 0.000 0.471 45 L N 0.251 121.591 121.223 0.196 0.000 2.431 45 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 45 L C -2.261 174.729 176.870 0.201 0.000 1.098 45 L CA -2.980 51.958 54.840 0.164 0.000 0.800 45 L CB -0.121 42.030 42.059 0.153 0.000 1.210 45 L HN 0.089 nan 8.230 nan 0.000 0.465 46 P HA 0.063 nan 4.420 nan 0.000 0.264 46 P C -1.123 176.224 177.300 0.080 0.000 1.183 46 P CA 0.137 63.292 63.100 0.092 0.000 0.763 46 P CB 0.625 32.399 31.700 0.124 0.000 0.807 47 A N 3.199 125.989 122.820 -0.050 0.000 2.337 47 A HA 0.787 5.107 4.320 -0.000 0.000 0.329 47 A C -1.071 176.335 177.584 -0.298 0.000 1.146 47 A CA -0.351 51.676 52.037 -0.017 0.000 0.800 47 A CB 0.506 19.618 19.000 0.187 0.000 1.220 47 A HN 0.386 nan 8.150 nan 0.000 0.472 48 F N 0.321 120.388 119.950 0.193 0.000 2.588 48 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 48 F C 0.499 176.433 175.800 0.223 0.000 1.069 48 F CA -0.296 57.849 58.000 0.240 0.000 0.931 48 F CB 2.634 41.802 39.000 0.280 0.000 1.260 48 F HN 0.582 nan 8.300 nan 0.000 0.465 49 S N 0.416 116.334 115.700 0.364 0.000 2.550 49 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 49 S C -0.926 173.755 174.600 0.135 0.000 1.145 49 S CA -0.643 57.699 58.200 0.236 0.000 0.852 49 S CB 1.555 64.858 63.200 0.172 0.000 1.119 49 S HN 0.811 nan 8.310 nan 0.000 0.465 50 S N 1.244 116.997 115.700 0.090 0.000 2.573 50 S HA 0.115 4.585 4.470 -0.000 0.000 0.277 50 S C 0.917 175.536 174.600 0.032 0.000 1.346 50 S CA 0.471 58.715 58.200 0.074 0.000 1.034 50 S CB 0.246 63.593 63.200 0.246 0.000 0.879 50 S HN 0.781 nan 8.310 nan 0.000 0.528 51 D N 3.228 123.608 120.400 -0.033 0.000 2.349 51 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 51 D C 0.548 176.797 176.300 -0.085 0.000 1.029 51 D CA 0.043 54.000 54.000 -0.072 0.000 0.879 51 D CB -0.385 40.344 40.800 -0.118 0.000 0.906 51 D HN 0.443 nan 8.370 nan 0.000 0.528 52 L N 0.783 121.974 121.223 -0.054 0.000 2.439 52 L HA 0.017 4.357 4.340 -0.000 0.000 0.269 52 L C 1.759 178.592 176.870 -0.061 0.000 1.179 52 L CA -0.760 54.044 54.840 -0.060 0.000 0.828 52 L CB 0.955 43.018 42.059 0.007 0.000 1.106 52 L HN -0.077 nan 8.230 nan 0.000 0.467 53 L N 3.664 124.835 121.223 -0.086 0.000 2.021 53 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 53 L C 2.826 179.627 176.870 -0.115 0.000 1.074 53 L CA 2.028 56.811 54.840 -0.096 0.000 0.760 53 L CB -0.615 41.386 42.059 -0.097 0.000 0.889 53 L HN 0.760 nan 8.230 nan 0.000 0.433 54 R N -0.520 119.883 120.500 -0.161 0.000 2.120 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 54 R C 1.978 178.161 176.300 -0.195 0.000 1.123 54 R CA 1.407 57.366 56.100 -0.235 0.000 0.975 54 R CB -1.011 29.004 30.300 -0.475 0.000 0.866 54 R HN 0.435 nan 8.270 nan 0.000 0.446 55 A N 1.748 124.469 122.820 -0.164 0.000 1.874 55 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 55 A C 2.234 179.769 177.584 -0.082 0.000 1.189 55 A CA 0.685 52.675 52.037 -0.078 0.000 0.615 55 A CB -0.276 18.675 19.000 -0.082 0.000 0.830 55 A HN 0.277 nan 8.150 nan 0.000 0.443 56 R N -0.913 119.532 120.500 -0.092 0.000 2.081 56 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 56 R C 2.415 178.622 176.300 -0.156 0.000 1.131 56 R CA 1.647 57.676 56.100 -0.119 0.000 0.960 56 R CB -0.260 29.987 30.300 -0.089 0.000 0.856 56 R HN 0.401 nan 8.270 nan 0.000 0.436 57 R N 0.558 120.984 120.500 -0.123 0.000 2.092 57 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 57 R C 1.919 178.145 176.300 -0.124 0.000 1.119 57 R CA 1.895 57.930 56.100 -0.109 0.000 0.970 57 R CB -0.703 29.548 30.300 -0.081 0.000 0.864 57 R HN 0.079 nan 8.270 nan 0.000 0.440 58 T N 0.255 114.738 114.554 -0.119 0.000 2.746 58 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 58 T C 1.754 176.253 174.700 -0.335 0.000 1.039 58 T CA 1.479 63.524 62.100 -0.092 0.000 1.142 58 T CB -0.474 68.435 68.868 0.069 0.000 0.866 58 T HN 0.421 nan 8.240 nan 0.000 0.444 59 A N 1.373 123.753 122.820 -0.733 0.000 1.902 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 59 A C 2.216 179.512 177.584 -0.479 0.000 1.181 59 A CA 2.017 53.234 52.037 -1.367 0.000 0.623 59 A CB -0.653 17.613 19.000 -1.223 0.000 0.818 59 A HN 0.642 nan 8.150 nan 0.000 0.443 60 E N -0.089 119.946 120.200 -0.276 0.000 2.051 60 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 60 E C 1.889 178.437 176.600 -0.088 0.000 0.991 60 E CA 1.220 57.538 56.400 -0.136 0.000 0.799 60 E CB -0.241 29.393 29.700 -0.110 0.000 0.748 60 E HN 0.610 nan 8.360 nan 0.000 0.449 61 L N 0.278 121.452 121.223 -0.081 0.000 2.201 61 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 61 L C 2.364 179.236 176.870 0.003 0.000 1.105 61 L CA 0.752 55.571 54.840 -0.035 0.000 0.775 61 L CB -0.241 41.804 42.059 -0.022 0.000 0.913 61 L HN 0.208 nan 8.230 nan 0.000 0.440 62 A N -0.450 122.393 122.820 0.038 0.000 2.238 62 A HA 0.304 4.624 4.320 -0.000 0.000 0.208 62 A C 1.645 179.326 177.584 0.162 0.000 1.177 62 A CA 0.714 52.861 52.037 0.184 0.000 0.804 62 A CB -0.348 18.881 19.000 0.382 0.000 0.823 62 A HN 0.502 nan 8.150 nan 0.000 0.482 63 G N -2.155 106.650 108.800 0.009 0.000 2.130 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G C -0.163 174.517 174.900 -0.366 0.000 0.999 63 G CA 0.131 45.118 45.100 -0.189 0.000 0.686 63 G HN 0.323 nan 8.290 nan 0.000 0.515 64 F N -0.001 119.885 119.950 -0.107 0.000 2.575 64 F HA 0.791 5.317 4.527 -0.000 0.000 0.330 64 F C 0.711 176.436 175.800 -0.126 0.000 1.056 64 F CA -0.779 57.169 58.000 -0.087 0.000 0.964 64 F CB 2.393 41.376 39.000 -0.028 0.000 1.258 64 F HN 0.018 nan 8.300 nan 0.000 0.484 65 S N 3.336 119.103 115.700 0.110 0.000 2.252 65 S HA 0.422 4.892 4.470 -0.000 0.000 0.187 65 S C -2.601 172.014 174.600 0.024 0.000 1.587 65 S CA -1.279 56.932 58.200 0.018 0.000 1.215 65 S CB -0.255 62.937 63.200 -0.013 0.000 1.085 65 S HN 0.384 nan 8.310 nan 0.000 0.466 66 P HA 0.358 nan 4.420 nan 0.000 0.277 66 P C -0.837 176.450 177.300 -0.022 0.000 1.240 66 P CA -0.636 62.463 63.100 -0.001 0.000 0.798 66 P CB 0.743 32.478 31.700 0.058 0.000 0.979 67 R N 1.205 121.670 120.500 -0.058 0.000 2.340 67 R HA 0.395 4.735 4.340 -0.000 0.000 0.300 67 R C -0.010 176.411 176.300 0.201 0.000 1.069 67 R CA -0.578 55.548 56.100 0.044 0.000 0.984 67 R CB 0.312 30.671 30.300 0.097 0.000 1.003 67 R HN 0.460 nan 8.270 nan 0.000 0.459 68 L N 4.063 125.313 121.223 0.046 0.000 2.305 68 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 68 L C -0.745 176.048 176.870 -0.129 0.000 1.085 68 L CA -0.363 54.491 54.840 0.023 0.000 0.813 68 L CB 0.419 42.443 42.059 -0.058 0.000 1.157 68 L HN 0.524 nan 8.230 nan 0.000 0.436 69 Y N 2.854 123.167 120.300 0.021 0.000 2.331 69 Y HA 0.272 4.823 4.550 0.000 0.000 0.326 69 Y C -1.872 173.942 175.900 -0.143 0.000 1.020 69 Y CA -1.471 56.607 58.100 -0.037 0.000 1.136 69 Y CB 1.917 40.339 38.460 -0.063 0.000 1.157 69 Y HN 0.401 nan 8.280 nan 0.000 0.444 70 P HA -0.103 nan 4.420 nan 0.000 0.225 70 P C 0.653 177.897 177.300 -0.093 0.000 1.148 70 P CA 1.247 64.270 63.100 -0.128 0.000 0.779 70 P CB 0.435 32.036 31.700 -0.165 0.000 0.780 71 E N -0.810 119.361 120.200 -0.047 0.000 2.333 71 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 71 E C 1.385 177.843 176.600 -0.238 0.000 1.007 71 E CA 0.703 57.047 56.400 -0.093 0.000 0.845 71 E CB -0.705 28.971 29.700 -0.040 0.000 0.766 71 E HN 0.288 nan 8.360 nan 0.000 0.507 72 L N 0.491 121.531 121.223 -0.306 0.000 2.611 72 L HA 0.121 4.461 4.340 -0.000 0.000 0.229 72 L C 0.593 177.498 176.870 0.059 0.000 1.137 72 L CA -0.143 54.549 54.840 -0.247 0.000 0.901 72 L CB 0.094 41.961 42.059 -0.319 0.000 1.098 72 L HN -0.040 nan 8.230 nan 0.000 0.456 73 R N 0.689 121.211 120.500 0.038 0.000 2.694 73 R HA 0.069 4.409 4.340 -0.000 0.000 0.268 73 R C 0.381 176.757 176.300 0.126 0.000 1.061 73 R CA -0.375 55.729 56.100 0.008 0.000 1.133 73 R CB 0.598 30.771 30.300 -0.212 0.000 1.020 73 R HN -0.066 nan 8.270 nan 0.000 0.475 74 E N 1.679 121.714 120.200 -0.274 0.000 2.428 74 E HA -0.009 4.341 4.350 -0.000 0.000 0.257 74 E C -0.265 176.311 176.600 -0.040 0.000 1.197 74 E CA -0.133 56.197 56.400 -0.117 0.000 0.974 74 E CB 0.462 29.997 29.700 -0.275 0.000 0.976 74 E HN 0.437 nan 8.360 nan 0.000 0.463 75 I N 2.152 122.322 120.570 -0.667 0.000 2.813 75 I HA -0.033 4.137 4.170 -0.000 0.000 0.287 75 I C 0.161 175.845 176.117 -0.721 0.000 1.196 75 I CA 0.033 60.801 61.300 -0.886 0.000 1.421 75 I CB 0.384 37.517 38.000 -1.446 0.000 1.365 75 I HN 0.592 nan 8.210 nan 0.000 0.591 76 H N 7.131 125.664 119.070 -0.895 0.000 2.782 76 H HA 0.129 4.685 4.556 -0.000 0.000 0.285 76 H C -0.154 174.763 175.328 -0.686 0.000 1.093 76 H CA -0.513 54.798 56.048 -1.228 0.000 1.410 76 H CB 0.568 29.186 29.762 -1.907 0.000 1.439 76 H HN 0.627 nan 8.280 nan 0.000 0.469 77 F N 3.788 123.625 119.950 -0.189 0.000 2.811 77 F HA 0.078 4.605 4.527 0.000 0.000 0.301 77 F C 1.999 177.589 175.800 -0.349 0.000 1.151 77 F CA 0.832 58.730 58.000 -0.170 0.000 1.412 77 F CB -0.263 38.735 39.000 -0.003 0.000 1.113 77 F HN 0.981 nan 8.300 nan 0.000 0.579 78 G N 1.149 109.620 108.800 -0.548 0.000 2.611 78 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.301 78 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.301 78 G C 1.437 176.248 174.900 -0.147 0.000 1.233 78 G CA 0.632 45.423 45.100 -0.515 0.000 0.993 78 G HN 0.548 nan 8.290 nan 0.000 0.553 79 A N -0.591 122.146 122.820 -0.138 0.000 2.125 79 A HA 0.312 4.632 4.320 -0.000 0.000 0.219 79 A C 2.451 179.993 177.584 -0.069 0.000 1.156 79 A CA 1.962 53.955 52.037 -0.073 0.000 0.671 79 A CB -0.309 18.643 19.000 -0.081 0.000 0.794 79 A HN 0.853 nan 8.150 nan 0.000 0.459 80 L N -0.003 121.164 121.223 -0.092 0.000 2.599 80 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 80 L C 0.185 177.005 176.870 -0.082 0.000 1.141 80 L CA -0.197 54.570 54.840 -0.122 0.000 0.877 80 L CB -0.269 41.681 42.059 -0.181 0.000 1.009 80 L HN 0.280 nan 8.230 nan 0.000 0.447 81 E N 0.998 121.238 120.200 0.066 0.000 2.465 81 E HA 0.042 4.392 4.350 -0.000 0.000 0.260 81 E C 1.157 177.757 176.600 0.001 0.000 0.980 81 E CA 0.974 57.483 56.400 0.181 0.000 0.927 81 E CB 0.722 30.621 29.700 0.332 0.000 0.934 81 E HN 0.356 nan 8.360 nan 0.000 0.459 82 G N 2.292 110.930 108.800 -0.270 0.000 2.179 82 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 82 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 82 G C 0.515 175.036 174.900 -0.632 0.000 0.977 82 G CA 0.240 44.757 45.100 -0.972 0.000 0.641 82 G HN 0.807 nan 8.290 nan 0.000 0.533 83 A N 0.259 122.849 122.820 -0.385 0.000 2.425 83 A HA 0.653 4.973 4.320 -0.000 0.000 0.249 83 A C 0.770 178.186 177.584 -0.279 0.000 1.084 83 A CA -0.071 51.794 52.037 -0.286 0.000 0.781 83 A CB 0.311 19.173 19.000 -0.230 0.000 1.019 83 A HN 0.875 nan 8.150 nan 0.000 0.490 84 L N 2.908 124.006 121.223 -0.208 0.000 2.410 84 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 84 L C 1.432 178.257 176.870 -0.075 0.000 1.152 84 L CA -0.249 54.510 54.840 -0.135 0.000 0.855 84 L CB 0.679 42.676 42.059 -0.103 0.000 1.129 84 L HN 1.045 nan 8.230 nan 0.000 0.463 85 W N 4.010 125.215 121.300 -0.158 0.000 2.363 85 W HA -0.202 4.458 4.660 0.000 0.000 0.296 85 W C 1.788 178.262 176.519 -0.075 0.000 1.212 85 W CA 1.895 59.166 57.345 -0.122 0.000 1.260 85 W CB 0.167 29.564 29.460 -0.104 0.000 1.131 85 W HN 0.883 nan 8.180 nan 0.000 0.530 86 E N 0.073 120.286 120.200 0.022 0.000 2.097 86 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 86 E C 1.746 178.255 176.600 -0.153 0.000 1.000 86 E CA 2.716 59.093 56.400 -0.040 0.000 0.804 86 E CB -0.414 29.297 29.700 0.019 0.000 0.740 86 E HN 0.205 nan 8.360 nan 0.000 0.454 87 T N -1.331 113.133 114.554 -0.151 0.000 3.163 87 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 87 T C 0.836 175.434 174.700 -0.171 0.000 1.056 87 T CA -0.425 61.591 62.100 -0.140 0.000 0.947 87 T CB -0.084 68.727 68.868 -0.095 0.000 1.016 87 T HN 0.020 nan 8.240 nan 0.000 0.554 88 L N 2.533 123.587 121.223 -0.282 0.000 2.490 88 L HA 0.177 4.517 4.340 -0.000 0.000 0.274 88 L C 0.571 177.342 176.870 -0.165 0.000 1.201 88 L CA -0.197 54.493 54.840 -0.249 0.000 0.869 88 L CB 0.323 42.085 42.059 -0.494 0.000 1.123 88 L HN 0.332 nan 8.230 nan 0.000 0.484 89 D N 5.070 125.471 120.400 0.002 0.000 2.506 89 D HA -0.021 4.619 4.640 -0.000 0.000 0.234 89 D C -1.590 174.651 176.300 -0.098 0.000 1.143 89 D CA -0.762 53.208 54.000 -0.050 0.000 0.871 89 D CB 1.111 41.865 40.800 -0.077 0.000 1.190 89 D HN 0.255 nan 8.370 nan 0.000 0.459 90 P HA -0.193 nan 4.420 nan 0.000 0.217 90 P C 0.986 178.237 177.300 -0.082 0.000 1.148 90 P CA 1.441 64.480 63.100 -0.101 0.000 0.828 90 P CB -0.024 31.629 31.700 -0.079 0.000 0.783 91 R N -1.748 118.672 120.500 -0.133 0.000 2.081 91 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 91 R C 1.738 178.012 176.300 -0.043 0.000 1.131 91 R CA 1.576 57.592 56.100 -0.140 0.000 0.960 91 R CB -1.584 28.550 30.300 -0.276 0.000 0.856 91 R HN 0.151 nan 8.270 nan 0.000 0.436 92 Y N 1.564 121.884 120.300 0.033 0.000 2.220 92 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 92 Y C 2.342 178.247 175.900 0.008 0.000 1.129 92 Y CA 0.872 59.053 58.100 0.135 0.000 1.161 92 Y CB -0.259 38.291 38.460 0.151 0.000 0.997 92 Y HN -0.001 nan 8.280 nan 0.000 0.522 93 K N -0.070 120.332 120.400 0.002 0.000 2.032 93 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 93 K C 2.049 178.709 176.600 0.100 0.000 1.048 93 K CA 1.833 58.048 56.287 -0.121 0.000 0.927 93 K CB -0.190 32.140 32.500 -0.284 0.000 0.712 93 K HN 0.159 nan 8.250 nan 0.000 0.441 94 E N 1.051 121.296 120.200 0.075 0.000 2.077 94 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 94 E C 1.742 178.422 176.600 0.134 0.000 0.989 94 E CA 1.608 58.066 56.400 0.098 0.000 0.800 94 E CB -0.193 29.542 29.700 0.058 0.000 0.746 94 E HN 0.282 nan 8.360 nan 0.000 0.452 95 A N 0.384 123.298 122.820 0.158 0.000 1.902 95 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 95 A C 2.332 180.010 177.584 0.156 0.000 1.181 95 A CA 1.441 53.593 52.037 0.191 0.000 0.623 95 A CB -0.698 18.491 19.000 0.313 0.000 0.818 95 A HN 0.346 nan 8.150 nan 0.000 0.443 96 L N -1.126 120.162 121.223 0.108 0.000 2.141 96 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 96 L C 2.511 179.525 176.870 0.239 0.000 1.094 96 L CA 0.838 55.721 54.840 0.072 0.000 0.763 96 L CB -0.441 41.655 42.059 0.061 0.000 0.908 96 L HN 0.456 nan 8.230 nan 0.000 0.437 97 L N 0.807 122.175 121.223 0.242 0.000 2.056 97 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 97 L C 2.757 179.749 176.870 0.203 0.000 1.078 97 L CA 1.632 56.600 54.840 0.214 0.000 0.749 97 L CB -0.468 41.706 42.059 0.192 0.000 0.901 97 L HN 0.245 nan 8.230 nan 0.000 0.433 98 R N -1.954 118.665 120.500 0.199 0.000 2.275 98 R HA -0.082 4.258 4.340 -0.000 0.000 0.199 98 R C 0.333 176.814 176.300 0.302 0.000 0.989 98 R CA 0.360 56.577 56.100 0.196 0.000 1.016 98 R CB -0.554 29.835 30.300 0.148 0.000 0.918 98 R HN 0.123 nan 8.270 nan 0.000 0.473 99 F N 1.512 121.523 119.950 0.101 0.000 3.040 99 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 99 F C -0.673 175.212 175.800 0.140 0.000 0.948 99 F CA 1.541 59.612 58.000 0.118 0.000 1.022 99 F CB -1.104 37.967 39.000 0.119 0.000 1.023 99 F HN 0.546 nan 8.300 nan 0.000 0.742 100 Q N -0.062 119.808 119.800 0.116 0.000 2.545 100 Q HA 0.500 4.840 4.340 -0.000 0.000 0.273 100 Q C 0.369 176.446 176.000 0.128 0.000 0.975 100 Q CA -0.185 55.678 55.803 0.100 0.000 0.876 100 Q CB 2.042 30.855 28.738 0.125 0.000 1.472 100 Q HN 1.106 nan 8.270 nan 0.000 0.389 101 G N 2.292 111.165 108.800 0.122 0.000 2.256 101 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.272 101 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.272 101 G C -1.076 173.963 174.900 0.231 0.000 1.076 101 G CA 0.460 45.644 45.100 0.139 0.000 0.882 101 G HN 0.442 nan 8.290 nan 0.000 0.497 102 F N 1.190 121.176 119.950 0.060 0.000 2.460 102 F HA 0.695 5.221 4.527 -0.000 0.000 0.341 102 F C -0.191 175.680 175.800 0.117 0.000 1.130 102 F CA -1.298 56.770 58.000 0.113 0.000 0.962 102 F CB 1.378 40.417 39.000 0.065 0.000 1.171 102 F HN 0.230 nan 8.300 nan 0.000 0.436 103 H N 7.359 126.140 119.070 -0.482 0.000 2.852 103 H HA 0.328 4.884 4.556 0.000 0.000 0.274 103 H C -2.700 172.330 175.328 -0.497 0.000 1.321 103 H CA -2.185 53.593 56.048 -0.451 0.000 1.582 103 H CB 1.249 30.897 29.762 -0.189 0.000 1.699 103 H HN 0.411 nan 8.280 nan 0.000 0.546 104 P HA 0.151 nan 4.420 nan 0.000 0.271 104 P C -2.812 174.297 177.300 -0.319 0.000 1.218 104 P CA -1.504 61.299 63.100 -0.495 0.000 0.780 104 P CB 0.936 32.289 31.700 -0.577 0.000 0.901 105 P HA 0.039 nan 4.420 nan 0.000 0.264 105 P C 1.108 178.273 177.300 -0.225 0.000 1.193 105 P CA 1.291 64.259 63.100 -0.219 0.000 0.763 105 P CB -0.138 31.481 31.700 -0.136 0.000 0.810 106 G N 1.863 110.534 108.800 -0.215 0.000 2.168 106 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.263 106 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.263 106 G C 0.574 175.244 174.900 -0.384 0.000 0.977 106 G CA 0.088 45.063 45.100 -0.207 0.000 0.659 106 G HN 0.893 nan 8.290 nan 0.000 0.533 107 G N -1.142 107.410 108.800 -0.412 0.000 3.107 107 G HA2 0.672 4.632 3.960 -0.000 0.000 0.232 107 G HA3 0.672 4.632 3.960 -0.000 0.000 0.232 107 G C -0.572 174.158 174.900 -0.283 0.000 1.339 107 G CA -0.412 44.304 45.100 -0.640 0.000 1.033 107 G HN 0.351 nan 8.290 nan 0.000 0.567 108 E N -0.127 119.876 120.200 -0.327 0.000 2.214 108 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 108 E C -0.052 176.354 176.600 -0.324 0.000 0.977 108 E CA -0.446 55.812 56.400 -0.238 0.000 0.827 108 E CB 1.688 31.276 29.700 -0.186 0.000 1.130 108 E HN 0.507 nan 8.360 nan 0.000 0.394 109 S N 1.670 117.013 115.700 -0.596 0.000 2.601 109 S HA 0.089 4.559 4.470 -0.000 0.000 0.271 109 S C 0.839 175.343 174.600 -0.159 0.000 1.305 109 S CA -0.675 57.168 58.200 -0.595 0.000 1.022 109 S CB 1.013 63.733 63.200 -0.801 0.000 0.940 109 S HN 0.495 nan 8.310 nan 0.000 0.525 110 L N 2.546 123.757 121.223 -0.021 0.000 2.131 110 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 110 L C 2.679 179.585 176.870 0.060 0.000 1.092 110 L CA 2.330 57.188 54.840 0.030 0.000 0.759 110 L CB -1.297 40.718 42.059 -0.073 0.000 0.903 110 L HN 1.014 nan 8.230 nan 0.000 0.435 111 S N -1.244 114.464 115.700 0.013 0.000 2.387 111 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 111 S C 2.119 176.750 174.600 0.051 0.000 1.026 111 S CA 0.714 58.940 58.200 0.043 0.000 0.972 111 S CB -0.785 62.428 63.200 0.022 0.000 0.814 111 S HN 0.409 nan 8.310 nan 0.000 0.477 112 A N 1.224 124.049 122.820 0.008 0.000 1.930 112 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 112 A C 1.934 179.573 177.584 0.092 0.000 1.175 112 A CA 1.284 53.337 52.037 0.026 0.000 0.627 112 A CB -1.047 17.934 19.000 -0.033 0.000 0.815 112 A HN 0.571 nan 8.150 nan 0.000 0.443 113 F N 0.915 120.836 119.950 -0.048 0.000 2.075 113 F HA -0.209 4.318 4.527 0.000 0.000 0.297 113 F C 2.396 178.188 175.800 -0.013 0.000 1.113 113 F CA 2.261 60.241 58.000 -0.033 0.000 1.218 113 F CB -0.656 38.300 39.000 -0.073 0.000 0.984 113 F HN 0.320 nan 8.300 nan 0.000 0.472 114 Q N -0.202 119.520 119.800 -0.130 0.000 2.124 114 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 114 Q C 2.292 178.294 176.000 0.004 0.000 0.977 114 Q CA 1.560 57.269 55.803 -0.158 0.000 0.850 114 Q CB -0.468 28.419 28.738 0.247 0.000 0.901 114 Q HN 0.475 nan 8.270 nan 0.000 0.429 115 E N 1.472 121.720 120.200 0.080 0.000 2.085 115 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 115 E C 1.952 178.585 176.600 0.055 0.000 0.994 115 E CA 1.344 57.813 56.400 0.116 0.000 0.801 115 E CB -0.027 29.726 29.700 0.087 0.000 0.743 115 E HN 0.249 nan 8.360 nan 0.000 0.453 116 R N 0.121 120.610 120.500 -0.018 0.000 2.073 116 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 116 R C 2.456 178.692 176.300 -0.107 0.000 1.134 116 R CA 1.725 57.810 56.100 -0.024 0.000 0.952 116 R CB -0.353 29.952 30.300 0.009 0.000 0.850 116 R HN 0.047 nan 8.270 nan 0.000 0.433 117 V N 0.616 120.322 119.914 -0.345 0.000 2.295 117 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 117 V C 2.074 177.947 176.094 -0.368 0.000 1.049 117 V CA 1.806 63.812 62.300 -0.490 0.000 1.024 117 V CB -0.587 30.678 31.823 -0.929 0.000 0.648 117 V HN 0.253 nan 8.190 nan 0.000 0.447 118 F N 0.079 119.987 119.950 -0.070 0.000 2.325 118 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 118 F C 2.490 178.300 175.800 0.015 0.000 1.090 118 F CA 1.287 59.287 58.000 -0.000 0.000 1.392 118 F CB -0.603 38.443 39.000 0.077 0.000 1.053 118 F HN -0.005 nan 8.300 nan 0.000 0.521 119 R N -0.141 120.454 120.500 0.159 0.000 2.081 119 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 119 R C 2.323 178.644 176.300 0.036 0.000 1.131 119 R CA 1.627 57.787 56.100 0.100 0.000 0.960 119 R CB -0.802 29.551 30.300 0.089 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 F N 1.162 121.039 119.950 -0.121 0.000 2.113 120 F HA -0.199 4.328 4.527 0.000 0.000 0.297 120 F C 2.219 177.850 175.800 -0.282 0.000 1.103 120 F CA 1.469 59.334 58.000 -0.225 0.000 1.248 120 F CB -0.122 38.717 39.000 -0.268 0.000 0.999 120 F HN -0.044 nan 8.300 nan 0.000 0.475 121 M N 0.309 119.781 119.600 -0.212 0.000 2.108 121 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 121 M C 2.041 178.176 176.300 -0.276 0.000 1.066 121 M CA 1.723 56.770 55.300 -0.422 0.000 1.107 121 M CB -1.465 30.787 32.600 -0.580 0.000 1.356 121 M HN 0.269 nan 8.290 nan 0.000 0.406 122 E N -0.378 119.809 120.200 -0.022 0.000 2.204 122 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 122 E C 2.000 178.557 176.600 -0.073 0.000 0.989 122 E CA 0.927 57.375 56.400 0.080 0.000 0.824 122 E CB -0.270 29.507 29.700 0.127 0.000 0.756 122 E HN 0.632 nan 8.360 nan 0.000 0.477 123 G N 0.592 109.256 108.800 -0.227 0.000 2.712 123 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.212 123 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.212 123 G C 0.584 175.266 174.900 -0.363 0.000 1.142 123 G CA -0.251 44.685 45.100 -0.273 0.000 0.789 123 G HN 0.031 nan 8.290 nan 0.000 0.535 124 L N 0.460 121.392 121.223 -0.485 0.000 2.490 124 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 124 L C 1.162 177.909 176.870 -0.206 0.000 1.201 124 L CA 0.231 54.793 54.840 -0.464 0.000 0.869 124 L CB 0.964 42.718 42.059 -0.509 0.000 1.123 124 L HN 0.064 nan 8.230 nan 0.000 0.484 125 K N 2.511 122.829 120.400 -0.136 0.000 2.387 125 K HA 0.458 4.778 4.320 -0.000 0.000 0.203 125 K C -0.237 176.364 176.600 0.002 0.000 1.030 125 K CA -0.103 56.157 56.287 -0.045 0.000 1.099 125 K CB 1.003 33.488 32.500 -0.025 0.000 0.863 125 K HN 0.692 nan 8.250 nan 0.000 0.529 126 A N 1.370 124.197 122.820 0.012 0.000 2.601 126 A HA 0.496 4.816 4.320 -0.000 0.000 0.291 126 A C -2.993 174.635 177.584 0.074 0.000 1.075 126 A CA -1.322 50.749 52.037 0.056 0.000 0.671 126 A CB 0.823 19.873 19.000 0.084 0.000 1.277 126 A HN -0.168 nan 8.150 nan 0.000 0.417 127 P HA 0.442 nan 4.420 nan 0.000 0.268 127 P C -0.227 177.174 177.300 0.168 0.000 1.208 127 P CA 0.748 63.923 63.100 0.125 0.000 0.777 127 P CB 0.829 32.611 31.700 0.138 0.000 0.875 128 A N 1.387 124.320 122.820 0.189 0.000 2.586 128 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 128 A C -1.559 176.146 177.584 0.201 0.000 1.086 128 A CA -0.490 51.691 52.037 0.240 0.000 0.665 128 A CB 0.953 20.169 19.000 0.359 0.000 1.279 128 A HN 0.252 nan 8.150 nan 0.000 0.423 129 V N 1.133 121.118 119.914 0.118 0.000 2.417 129 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 129 V C -0.664 175.349 176.094 -0.135 0.000 1.024 129 V CA -0.236 61.996 62.300 -0.112 0.000 0.861 129 V CB 1.129 32.669 31.823 -0.472 0.000 0.985 129 V HN 0.629 nan 8.190 nan 0.000 0.436 130 L N 5.332 126.434 121.223 -0.202 0.000 2.294 130 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 130 L C -0.930 175.746 176.870 -0.324 0.000 1.015 130 L CA -0.272 54.502 54.840 -0.111 0.000 0.831 130 L CB 1.114 43.158 42.059 -0.025 0.000 1.217 130 L HN 0.445 nan 8.230 nan 0.000 0.420 131 F N 2.117 122.041 119.950 -0.042 0.000 2.413 131 F HA 0.440 4.967 4.527 0.000 0.000 0.359 131 F C 0.848 176.595 175.800 -0.088 0.000 1.122 131 F CA 0.235 58.189 58.000 -0.077 0.000 1.160 131 F CB 1.395 40.343 39.000 -0.087 0.000 1.146 131 F HN 0.475 nan 8.300 nan 0.000 0.514 132 T N 2.071 116.608 114.554 -0.028 0.000 2.565 132 T HA 0.436 4.786 4.350 -0.000 0.000 0.253 132 T C -1.050 173.486 174.700 -0.274 0.000 0.868 132 T CA -0.475 61.566 62.100 -0.097 0.000 1.213 132 T CB 0.712 69.579 68.868 -0.003 0.000 1.518 132 T HN 0.506 nan 8.240 nan 0.000 0.474 133 H N -1.230 117.913 119.070 0.122 0.000 2.834 133 H HA 0.400 4.956 4.556 -0.000 0.000 0.369 133 H C 1.281 176.639 175.328 0.050 0.000 1.174 133 H CA -0.224 55.894 56.048 0.115 0.000 1.165 133 H CB 1.511 31.408 29.762 0.224 0.000 1.820 133 H HN 0.823 nan 8.280 nan 0.000 0.558 134 G N 0.401 109.280 108.800 0.131 0.000 2.476 134 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 134 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 134 G C 1.599 176.586 174.900 0.145 0.000 1.164 134 G CA 1.003 46.152 45.100 0.081 0.000 0.768 134 G HN 0.672 nan 8.290 nan 0.000 0.560 135 G N -0.021 108.913 108.800 0.222 0.000 2.432 135 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.219 135 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.219 135 G C 1.746 176.940 174.900 0.491 0.000 1.135 135 G CA 1.166 46.454 45.100 0.314 0.000 0.767 135 G HN 0.361 nan 8.290 nan 0.000 0.550 136 V N 0.459 120.626 119.914 0.422 0.000 2.323 136 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 136 V C 2.991 179.111 176.094 0.045 0.000 1.041 136 V CA 1.313 63.738 62.300 0.209 0.000 1.025 136 V CB -0.271 31.634 31.823 0.137 0.000 0.656 136 V HN 0.239 nan 8.190 nan 0.000 0.451 137 V N 0.201 120.144 119.914 0.049 0.000 2.343 137 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 137 V C 2.563 178.651 176.094 -0.009 0.000 1.051 137 V CA 2.429 64.723 62.300 -0.010 0.000 1.036 137 V CB -0.818 30.993 31.823 -0.019 0.000 0.654 137 V HN 0.497 nan 8.190 nan 0.000 0.451 138 R N 0.231 120.740 120.500 0.015 0.000 2.081 138 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 138 R C 2.316 178.536 176.300 -0.133 0.000 1.131 138 R CA 1.670 57.727 56.100 -0.071 0.000 0.960 138 R CB -0.446 29.811 30.300 -0.071 0.000 0.856 138 R HN 0.483 nan 8.270 nan 0.000 0.436 139 A N 0.205 123.039 122.820 0.022 0.000 1.902 139 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 139 A C 2.254 179.939 177.584 0.168 0.000 1.181 139 A CA 1.640 53.742 52.037 0.108 0.000 0.623 139 A CB -0.528 18.538 19.000 0.110 0.000 0.818 139 A HN 0.237 nan 8.150 nan 0.000 0.443 140 V N 0.033 119.982 119.914 0.058 0.000 2.358 140 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 140 V C 2.561 178.792 176.094 0.228 0.000 1.047 140 V CA 1.840 64.254 62.300 0.190 0.000 1.035 140 V CB -0.722 31.084 31.823 -0.029 0.000 0.658 140 V HN 0.560 nan 8.190 nan 0.000 0.452 141 L N -0.570 120.702 121.223 0.081 0.000 2.046 141 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 141 L C 2.795 179.686 176.870 0.035 0.000 1.077 141 L CA 1.656 56.522 54.840 0.044 0.000 0.747 141 L CB -0.582 41.465 42.059 -0.019 0.000 0.896 141 L HN 0.237 nan 8.230 nan 0.000 0.432 142 R N -0.119 120.378 120.500 -0.006 0.000 2.120 142 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 142 R C 2.347 178.680 176.300 0.054 0.000 1.123 142 R CA 1.225 57.308 56.100 -0.028 0.000 0.975 142 R CB -0.444 29.762 30.300 -0.156 0.000 0.866 142 R HN 0.347 nan 8.270 nan 0.000 0.446 143 A N 0.869 123.786 122.820 0.162 0.000 2.070 143 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 143 A C 1.815 179.422 177.584 0.038 0.000 1.159 143 A CA 1.004 53.118 52.037 0.130 0.000 0.656 143 A CB -0.198 18.984 19.000 0.304 0.000 0.800 143 A HN 0.198 nan 8.150 nan 0.000 0.453 144 L N -1.334 119.929 121.223 0.067 0.000 2.628 144 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 144 L C 1.427 178.288 176.870 -0.015 0.000 1.137 144 L CA 0.386 55.228 54.840 0.004 0.000 0.909 144 L CB -0.130 41.954 42.059 0.042 0.000 1.137 144 L HN 0.514 nan 8.230 nan 0.000 0.470 145 G N 0.171 108.965 108.800 -0.010 0.000 2.147 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 145 G C 0.035 174.923 174.900 -0.020 0.000 1.005 145 G CA -0.077 45.013 45.100 -0.018 0.000 0.713 145 G HN 0.375 nan 8.290 nan 0.000 0.515 146 E N 0.803 120.991 120.200 -0.019 0.000 2.263 146 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 146 E C -0.326 176.250 176.600 -0.041 0.000 0.923 146 E CA -0.634 55.750 56.400 -0.027 0.000 0.802 146 E CB 1.413 31.099 29.700 -0.023 0.000 1.228 146 E HN 0.464 nan 8.360 nan 0.000 0.417 147 D N -0.040 120.334 120.400 -0.043 0.000 2.390 147 D HA 0.034 4.674 4.640 -0.000 0.000 0.249 147 D C 0.485 176.743 176.300 -0.069 0.000 1.144 147 D CA -0.307 53.658 54.000 -0.058 0.000 0.880 147 D CB 1.014 41.787 40.800 -0.044 0.000 1.182 147 D HN 0.522 nan 8.370 nan 0.000 0.451 148 G N 3.077 111.814 108.800 -0.105 0.000 3.379 148 G HA2 0.228 4.188 3.960 -0.000 0.000 0.253 148 G HA3 0.228 4.188 3.960 -0.000 0.000 0.253 148 G C 0.547 175.401 174.900 -0.077 0.000 1.262 148 G CA -0.474 44.565 45.100 -0.100 0.000 0.959 148 G HN 0.501 nan 8.290 nan 0.000 0.524 149 L N 1.527 122.710 121.223 -0.067 0.000 2.264 149 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 149 L C -0.153 176.689 176.870 -0.048 0.000 1.044 149 L CA -0.896 53.909 54.840 -0.059 0.000 0.807 149 L CB 1.594 43.614 42.059 -0.064 0.000 1.192 149 L HN 0.004 nan 8.230 nan 0.000 0.425 150 V N 1.829 121.716 119.914 -0.044 0.000 2.789 150 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 150 V C -2.657 173.414 176.094 -0.039 0.000 1.073 150 V CA -2.438 59.840 62.300 -0.037 0.000 0.921 150 V CB 1.733 33.535 31.823 -0.036 0.000 1.009 150 V HN 0.455 nan 8.190 nan 0.000 0.426 151 P HA 0.372 nan 4.420 nan 0.000 0.269 151 P C -2.775 174.505 177.300 -0.033 0.000 1.215 151 P CA -1.139 61.945 63.100 -0.026 0.000 0.780 151 P CB -0.236 31.457 31.700 -0.011 0.000 0.898 152 P HA 0.079 nan 4.420 nan 0.000 0.268 152 P C 0.904 178.198 177.300 -0.010 0.000 1.205 152 P CA 1.132 64.201 63.100 -0.051 0.000 0.771 152 P CB 0.162 31.854 31.700 -0.014 0.000 0.858 153 G N 1.402 110.198 108.800 -0.006 0.000 2.179 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 153 G C 0.340 175.265 174.900 0.042 0.000 0.977 153 G CA 0.390 45.514 45.100 0.040 0.000 0.641 153 G HN 0.794 nan 8.290 nan 0.000 0.533 154 S N -0.724 114.988 115.700 0.020 0.000 2.747 154 S HA 0.978 5.448 4.470 -0.000 0.000 0.300 154 S C 0.034 174.654 174.600 0.034 0.000 1.121 154 S CA 0.457 58.676 58.200 0.033 0.000 0.995 154 S CB 2.626 65.837 63.200 0.018 0.000 1.113 154 S HN 1.999 nan 8.310 nan 0.000 0.547 155 A N -0.326 122.534 122.820 0.066 0.000 2.566 155 A HA 0.856 5.176 4.320 -0.000 0.000 0.292 155 A C -1.206 176.407 177.584 0.049 0.000 1.112 155 A CA -0.766 51.320 52.037 0.082 0.000 0.707 155 A CB 1.603 20.727 19.000 0.206 0.000 1.302 155 A HN 1.683 nan 8.150 nan 0.000 0.409 156 V N 0.242 120.136 119.914 -0.033 0.000 2.733 156 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 156 V C -0.247 175.618 176.094 -0.380 0.000 1.084 156 V CA 0.122 62.322 62.300 -0.167 0.000 0.905 156 V CB 1.498 33.251 31.823 -0.117 0.000 1.010 156 V HN 1.953 nan 8.190 nan 0.000 0.424 157 A N 6.093 128.484 122.820 -0.715 0.000 2.301 157 A HA 0.882 5.202 4.320 -0.000 0.000 0.312 157 A C -0.418 176.860 177.584 -0.509 0.000 1.182 157 A CA -0.037 51.358 52.037 -1.070 0.000 0.826 157 A CB 1.380 19.254 19.000 -1.877 0.000 1.134 157 A HN 1.950 nan 8.150 nan 0.000 0.501 158 V N -0.271 119.438 119.914 -0.342 0.000 2.876 158 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 158 V C -0.872 175.198 176.094 -0.040 0.000 1.085 158 V CA -0.848 61.381 62.300 -0.118 0.000 0.945 158 V CB 2.074 33.918 31.823 0.035 0.000 1.017 158 V HN 0.752 nan 8.190 nan 0.000 0.428 159 D N 4.206 124.605 120.400 -0.000 0.000 2.500 159 D HA 0.143 4.783 4.640 -0.000 0.000 0.219 159 D C -0.286 176.061 176.300 0.078 0.000 1.137 159 D CA -0.455 53.561 54.000 0.025 0.000 0.946 159 D CB 0.337 41.128 40.800 -0.015 0.000 1.022 159 D HN 0.768 nan 8.370 nan 0.000 0.518 160 W N 5.528 126.792 121.300 -0.059 0.000 2.216 160 W HA 0.215 4.875 4.660 0.000 0.000 0.326 160 W C -2.108 174.388 176.519 -0.039 0.000 1.319 160 W CA -1.562 55.757 57.345 -0.043 0.000 1.213 160 W CB 1.363 30.801 29.460 -0.038 0.000 1.171 160 W HN 0.348 nan 8.180 nan 0.000 0.557 161 P HA 0.267 nan 4.420 nan 0.000 0.253 161 P C 0.188 177.103 177.300 -0.643 0.000 1.863 161 P CA -0.026 62.232 63.100 -1.405 0.000 1.145 161 P CB 0.413 30.970 31.700 -1.905 0.000 1.666 162 R N 0.817 121.126 120.500 -0.318 0.000 2.102 162 R HA 0.220 4.560 4.340 -0.000 0.000 0.208 162 R C 1.034 177.259 176.300 -0.125 0.000 1.131 162 R CA 0.697 56.676 56.100 -0.200 0.000 1.054 162 R CB 0.277 30.494 30.300 -0.138 0.000 0.954 162 R HN 0.274 nan 8.270 nan 0.000 0.465 163 R N -1.014 119.442 120.500 -0.073 0.000 2.741 163 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 163 R C -1.301 174.981 176.300 -0.031 0.000 1.029 163 R CA -0.875 55.197 56.100 -0.047 0.000 0.880 163 R CB 1.064 31.333 30.300 -0.052 0.000 1.264 163 R HN -0.202 nan 8.270 nan 0.000 0.465 164 V N 2.372 122.262 119.914 -0.040 0.000 2.583 164 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 164 V C 1.261 177.303 176.094 -0.088 0.000 1.051 164 V CA -0.228 62.032 62.300 -0.067 0.000 1.010 164 V CB 1.153 32.938 31.823 -0.063 0.000 0.988 164 V HN 0.633 nan 8.190 nan 0.000 0.478 165 L N 4.823 125.962 121.223 -0.139 0.000 2.145 165 L HA 0.302 4.642 4.340 -0.000 0.000 0.201 165 L C 0.435 177.228 176.870 -0.127 0.000 1.075 165 L CA 0.971 55.731 54.840 -0.133 0.000 0.773 165 L CB 0.407 42.357 42.059 -0.181 0.000 0.936 165 L HN 0.503 nan 8.230 nan 0.000 0.451 166 V N -0.778 119.023 119.914 -0.188 0.000 3.177 166 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 166 V C -1.548 174.456 176.094 -0.150 0.000 1.465 166 V CA -0.790 61.433 62.300 -0.128 0.000 1.020 166 V CB 2.452 34.233 31.823 -0.070 0.000 1.152 166 V HN 0.110 nan 8.190 nan 0.000 0.448 167 R N 3.150 123.610 120.500 -0.066 0.000 2.514 167 R HA 0.699 5.039 4.340 -0.000 0.000 0.301 167 R C -1.483 174.832 176.300 0.025 0.000 0.962 167 R CA -0.799 55.277 56.100 -0.040 0.000 0.882 167 R CB 2.048 32.330 30.300 -0.030 0.000 1.143 167 R HN 0.489 nan 8.270 nan 0.000 0.452 168 L N 2.309 123.572 121.223 0.067 0.000 2.353 168 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 168 L C -1.199 175.719 176.870 0.078 0.000 1.003 168 L CA -0.143 54.765 54.840 0.114 0.000 0.862 168 L CB 1.437 43.636 42.059 0.233 0.000 1.221 168 L HN 0.770 nan 8.230 nan 0.000 0.430 169 A N 5.236 128.088 122.820 0.053 0.000 2.318 169 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 169 A C 0.011 177.617 177.584 0.038 0.000 1.159 169 A CA -0.477 51.583 52.037 0.038 0.000 0.799 169 A CB 0.851 19.864 19.000 0.021 0.000 1.194 169 A HN 0.770 nan 8.150 nan 0.000 0.479 170 L N 1.176 122.422 121.223 0.038 0.000 2.769 170 L HA 0.263 4.603 4.340 -0.000 0.000 0.240 170 L C -0.463 176.423 176.870 0.028 0.000 1.163 170 L CA 0.081 54.942 54.840 0.035 0.000 0.962 170 L CB -0.135 41.948 42.059 0.040 0.000 1.258 170 L HN 0.566 nan 8.230 nan 0.000 0.513 171 D N 0.000 120.414 120.400 0.023 0.000 6.856 171 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 171 D CA 0.000 54.011 54.000 0.019 0.000 0.868 171 D CB 0.000 40.811 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683