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 2p6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDMPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 E N 4.842 125.096 120.200 0.088 0.000 2.351 2 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 2 E C -1.729 174.929 176.600 0.097 0.000 1.031 2 E CA 0.164 56.610 56.400 0.077 0.000 0.911 2 E CB 0.638 30.412 29.700 0.123 0.000 0.986 2 E HN 0.583 nan 8.360 nan 0.000 0.446 3 L N 5.061 126.293 121.223 0.015 0.000 2.410 3 L HA 0.428 4.768 4.340 -0.000 0.000 0.270 3 L C -1.174 175.638 176.870 -0.096 0.000 0.983 3 L CA -0.979 53.872 54.840 0.018 0.000 0.822 3 L CB 1.379 43.407 42.059 -0.051 0.000 1.285 3 L HN 0.606 nan 8.230 nan 0.000 0.409 4 W N 4.194 125.439 121.300 -0.091 0.000 2.329 4 W HA 0.452 5.112 4.660 -0.000 0.000 0.312 4 W C -0.677 175.725 176.519 -0.195 0.000 1.054 4 W CA -0.410 56.855 57.345 -0.132 0.000 1.245 4 W CB 1.238 30.599 29.460 -0.166 0.000 1.255 4 W HN 0.096 nan 8.180 nan 0.000 0.436 5 L N 5.516 126.715 121.223 -0.040 0.000 2.255 5 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 5 L C -0.269 176.557 176.870 -0.073 0.000 1.046 5 L CA -0.742 54.047 54.840 -0.084 0.000 0.816 5 L CB 0.446 42.449 42.059 -0.093 0.000 1.197 5 L HN 0.075 nan 8.230 nan 0.000 0.427 6 V N 4.946 124.770 119.914 -0.149 0.000 2.370 6 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 6 V C 0.485 176.532 176.094 -0.079 0.000 1.023 6 V CA -0.857 61.363 62.300 -0.133 0.000 0.857 6 V CB 1.994 33.617 31.823 -0.334 0.000 0.985 6 V HN 0.675 nan 8.190 nan 0.000 0.443 7 R N 3.709 124.171 120.500 -0.063 0.000 2.234 7 R HA 0.327 4.667 4.340 -0.000 0.000 0.324 7 R C 0.280 176.505 176.300 -0.124 0.000 1.054 7 R CA -0.621 55.397 56.100 -0.137 0.000 0.912 7 R CB 0.480 30.691 30.300 -0.149 0.000 1.030 7 R HN 0.997 nan 8.270 nan 0.000 0.455 8 H N 1.915 120.974 119.070 -0.018 0.000 2.983 8 H HA 0.164 4.720 4.556 -0.000 0.000 0.361 8 H C 0.581 175.926 175.328 0.027 0.000 1.145 8 H CA 0.077 56.127 56.048 0.004 0.000 1.404 8 H CB 0.239 29.960 29.762 -0.069 0.000 1.356 8 H HN 0.738 nan 8.280 nan 0.000 0.612 9 G N 0.747 109.688 108.800 0.235 0.000 2.699 9 G HA2 0.163 4.123 3.960 -0.000 0.000 0.246 9 G HA3 0.163 4.123 3.960 -0.000 0.000 0.246 9 G C -0.476 174.576 174.900 0.254 0.000 1.219 9 G CA -0.306 44.895 45.100 0.168 0.000 0.866 9 G HN 1.000 nan 8.290 nan 0.000 0.572 10 E N -1.286 119.003 120.200 0.149 0.000 2.404 10 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 10 E C 0.388 177.068 176.600 0.133 0.000 1.074 10 E CA -0.209 56.283 56.400 0.153 0.000 0.917 10 E CB 0.690 30.449 29.700 0.097 0.000 0.965 10 E HN 0.511 nan 8.360 nan 0.000 0.433 11 T N -0.528 114.109 114.554 0.139 0.000 2.883 11 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 11 T C 1.043 175.802 174.700 0.099 0.000 1.041 11 T CA -0.990 61.152 62.100 0.070 0.000 1.007 11 T CB 0.674 69.555 68.868 0.021 0.000 1.220 11 T HN 0.510 nan 8.240 nan 0.000 0.552 12 L N -0.720 120.542 121.223 0.064 0.000 2.127 12 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 12 L C 2.043 179.103 176.870 0.317 0.000 1.089 12 L CA 1.411 56.337 54.840 0.143 0.000 0.757 12 L CB -0.320 41.804 42.059 0.109 0.000 0.899 12 L HN 0.700 nan 8.230 nan 0.000 0.434 13 W N -0.142 121.189 121.300 0.051 0.000 2.699 13 W HA -0.101 4.558 4.660 -0.000 0.000 0.249 13 W C 2.286 178.835 176.519 0.051 0.000 1.280 13 W CA 0.596 57.972 57.345 0.051 0.000 1.345 13 W CB -1.112 28.383 29.460 0.059 0.000 1.128 13 W HN 0.309 nan 8.180 nan 0.000 0.642 14 N N 1.307 120.164 118.700 0.262 0.000 2.173 14 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 14 N C 2.027 177.601 175.510 0.106 0.000 1.025 14 N CA 2.089 55.234 53.050 0.159 0.000 0.852 14 N CB -0.263 38.304 38.487 0.133 0.000 0.998 14 N HN 0.216 nan 8.380 nan 0.000 0.427 15 R N 0.143 120.709 120.500 0.111 0.000 2.115 15 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 15 R C 1.444 177.787 176.300 0.072 0.000 1.100 15 R CA 1.298 57.445 56.100 0.078 0.000 0.980 15 R CB -0.472 29.873 30.300 0.076 0.000 0.875 15 R HN 0.293 nan 8.270 nan 0.000 0.445 16 E N 0.598 120.857 120.200 0.098 0.000 2.427 16 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 16 E C 0.355 176.957 176.600 0.003 0.000 1.028 16 E CA 0.405 56.837 56.400 0.054 0.000 0.864 16 E CB 0.150 29.894 29.700 0.073 0.000 0.813 16 E HN 0.670 nan 8.360 nan 0.000 0.514 17 G N 2.234 111.048 108.800 0.024 0.000 2.298 17 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 17 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 17 G C -0.253 174.624 174.900 -0.037 0.000 1.075 17 G CA 0.291 45.398 45.100 0.013 0.000 0.960 17 G HN 0.122 nan 8.290 nan 0.000 0.502 18 R N -0.913 119.514 120.500 -0.122 0.000 2.589 18 R HA 0.579 4.919 4.340 -0.000 0.000 0.293 18 R C 0.738 176.926 176.300 -0.187 0.000 0.963 18 R CA -1.079 54.831 56.100 -0.318 0.000 0.905 18 R CB 1.377 31.135 30.300 -0.903 0.000 1.144 18 R HN 0.214 nan 8.270 nan 0.000 0.459 19 L N 3.508 124.564 121.223 -0.278 0.000 2.513 19 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 19 L C -0.353 176.507 176.870 -0.016 0.000 1.187 19 L CA 0.024 54.625 54.840 -0.398 0.000 0.895 19 L CB 0.099 41.587 42.059 -0.952 0.000 1.147 19 L HN 0.314 nan 8.230 nan 0.000 0.483 20 L N 4.036 125.437 121.223 0.298 0.000 2.345 20 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 20 L C 0.175 177.430 176.870 0.641 0.000 0.999 20 L CA 0.299 55.492 54.840 0.588 0.000 0.849 20 L CB 1.247 43.632 42.059 0.544 0.000 1.220 20 L HN 0.546 nan 8.230 nan 0.000 0.422 21 G N 2.885 112.081 108.800 0.660 0.000 2.487 21 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 21 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 21 G C -0.099 175.024 174.900 0.371 0.000 1.988 21 G CA 0.083 45.438 45.100 0.424 0.000 0.724 21 G HN 0.571 nan 8.290 nan 0.000 0.755 22 W N 2.294 123.571 121.300 -0.038 0.000 3.290 22 W HA 0.386 5.046 4.660 -0.000 0.000 0.287 22 W C 0.585 177.047 176.519 -0.095 0.000 1.288 22 W CA -0.639 56.595 57.345 -0.185 0.000 1.725 22 W CB -0.723 28.432 29.460 -0.509 0.000 1.103 22 W HN -0.050 nan 8.180 nan 0.000 0.670 23 T N 1.236 115.922 114.554 0.220 0.000 2.853 23 T HA -0.073 4.277 4.350 -0.000 0.000 0.298 23 T C -0.022 174.648 174.700 -0.050 0.000 0.978 23 T CA 0.175 62.328 62.100 0.087 0.000 1.152 23 T CB 0.663 69.593 68.868 0.103 0.000 0.914 23 T HN -0.173 nan 8.240 nan 0.000 0.539 24 D N 4.202 124.548 120.400 -0.091 0.000 2.688 24 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 24 D C 0.200 176.387 176.300 -0.187 0.000 1.116 24 D CA -0.255 53.668 54.000 -0.127 0.000 1.023 24 D CB -0.125 40.611 40.800 -0.106 0.000 1.100 24 D HN 0.274 nan 8.370 nan 0.000 0.487 25 M N 2.455 121.898 119.600 -0.262 0.000 2.238 25 M HA 0.258 4.738 4.480 -0.000 0.000 0.347 25 M C -2.044 174.124 176.300 -0.220 0.000 1.173 25 M CA -1.812 53.292 55.300 -0.326 0.000 1.147 25 M CB 0.662 32.971 32.600 -0.485 0.000 1.547 25 M HN 0.149 nan 8.290 nan 0.000 0.455 26 P HA 0.396 nan 4.420 nan 0.000 0.280 26 P C -0.772 176.464 177.300 -0.106 0.000 1.272 26 P CA -0.630 62.391 63.100 -0.131 0.000 0.819 26 P CB 0.971 32.609 31.700 -0.103 0.000 1.122 27 L N 0.556 121.733 121.223 -0.077 0.000 2.452 27 L HA 0.216 4.556 4.340 -0.000 0.000 0.267 27 L C 1.664 178.521 176.870 -0.021 0.000 1.188 27 L CA -0.150 54.669 54.840 -0.034 0.000 0.821 27 L CB 0.241 42.290 42.059 -0.018 0.000 1.102 27 L HN 0.518 nan 8.230 nan 0.000 0.470 28 T N -1.219 113.337 114.554 0.004 0.000 2.814 28 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 28 T C 1.117 175.823 174.700 0.009 0.000 0.998 28 T CA -0.147 61.958 62.100 0.008 0.000 0.935 28 T CB 1.187 70.070 68.868 0.026 0.000 1.167 28 T HN 0.613 nan 8.240 nan 0.000 0.545 29 A N -0.050 122.775 122.820 0.010 0.000 1.902 29 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 29 A C 2.263 179.856 177.584 0.015 0.000 1.181 29 A CA 1.877 53.919 52.037 0.009 0.000 0.623 29 A CB -1.200 17.804 19.000 0.008 0.000 0.818 29 A HN 0.920 nan 8.150 nan 0.000 0.443 30 E N 0.224 120.438 120.200 0.022 0.000 2.106 30 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 30 E C 1.963 178.583 176.600 0.034 0.000 0.984 30 E CA 1.419 57.836 56.400 0.027 0.000 0.806 30 E CB -0.832 28.886 29.700 0.031 0.000 0.750 30 E HN 0.400 nan 8.360 nan 0.000 0.458 31 G N 0.497 109.320 108.800 0.039 0.000 2.422 31 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 31 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 31 G C 1.390 176.315 174.900 0.041 0.000 1.146 31 G CA 0.785 45.916 45.100 0.052 0.000 0.769 31 G HN 0.332 nan 8.290 nan 0.000 0.547 32 E N 0.597 120.811 120.200 0.023 0.000 2.107 32 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 32 E C 2.935 179.546 176.600 0.018 0.000 0.982 32 E CA 0.672 57.080 56.400 0.013 0.000 0.809 32 E CB -0.150 29.550 29.700 -0.000 0.000 0.756 32 E HN 0.409 nan 8.360 nan 0.000 0.459 33 A N 1.565 124.397 122.820 0.020 0.000 1.933 33 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 33 A C 2.085 179.688 177.584 0.031 0.000 1.175 33 A CA 1.313 53.363 52.037 0.021 0.000 0.628 33 A CB -0.424 18.587 19.000 0.019 0.000 0.814 33 A HN 0.170 nan 8.150 nan 0.000 0.444 34 Q N -0.580 119.243 119.800 0.038 0.000 2.084 34 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 34 Q C 2.436 178.472 176.000 0.061 0.000 0.978 34 Q CA 1.434 57.266 55.803 0.048 0.000 0.844 34 Q CB -0.409 28.361 28.738 0.053 0.000 0.898 34 Q HN 0.689 nan 8.270 nan 0.000 0.426 35 A N 1.377 124.234 122.820 0.061 0.000 1.902 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 35 A C 2.008 179.631 177.584 0.066 0.000 1.181 35 A CA 1.304 53.385 52.037 0.072 0.000 0.623 35 A CB -0.407 18.618 19.000 0.043 0.000 0.818 35 A HN 0.213 nan 8.150 nan 0.000 0.443 36 R N -0.761 119.764 120.500 0.041 0.000 2.096 36 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 36 R C 2.318 178.642 176.300 0.039 0.000 1.127 36 R CA 1.310 57.429 56.100 0.031 0.000 0.968 36 R CB -0.305 30.004 30.300 0.015 0.000 0.861 36 R HN 0.473 nan 8.270 nan 0.000 0.440 37 R N 0.595 121.121 120.500 0.043 0.000 2.152 37 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 37 R C 2.136 178.469 176.300 0.055 0.000 1.117 37 R CA 0.889 57.014 56.100 0.042 0.000 0.981 37 R CB -0.209 30.115 30.300 0.040 0.000 0.870 37 R HN 0.237 nan 8.270 nan 0.000 0.451 38 L N 0.480 121.752 121.223 0.082 0.000 2.291 38 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 38 L C 2.445 179.384 176.870 0.115 0.000 1.120 38 L CA 0.879 55.783 54.840 0.106 0.000 0.799 38 L CB -0.263 41.894 42.059 0.164 0.000 0.925 38 L HN 0.113 nan 8.230 nan 0.000 0.446 39 K N 0.684 121.144 120.400 0.099 0.000 2.152 39 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 39 K C 1.693 178.303 176.600 0.017 0.000 1.048 39 K CA 1.324 57.650 56.287 0.066 0.000 0.933 39 K CB -0.140 32.371 32.500 0.018 0.000 0.721 39 K HN 0.338 nan 8.250 nan 0.000 0.447 40 G N -1.258 107.551 108.800 0.015 0.000 3.233 40 G HA2 0.197 4.157 3.960 -0.000 0.000 0.227 40 G HA3 0.197 4.157 3.960 -0.000 0.000 0.227 40 G C 0.713 175.608 174.900 -0.009 0.000 1.175 40 G CA 0.394 45.492 45.100 -0.003 0.000 0.781 40 G HN 0.356 nan 8.290 nan 0.000 0.542 41 A N -0.331 122.482 122.820 -0.012 0.000 1.878 41 A HA 0.478 4.798 4.320 -0.000 0.000 0.201 41 A C 0.778 178.258 177.584 -0.173 0.000 1.684 41 A CA -0.199 51.808 52.037 -0.050 0.000 1.113 41 A CB 0.136 19.132 19.000 -0.007 0.000 1.131 41 A HN 0.180 nan 8.150 nan 0.000 0.472 42 L N 3.046 124.177 121.223 -0.154 0.000 2.453 42 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 42 L C -1.929 174.801 176.870 -0.233 0.000 1.182 42 L CA -1.511 53.129 54.840 -0.332 0.000 0.858 42 L CB 0.199 42.221 42.059 -0.061 0.000 1.120 42 L HN 0.273 nan 8.230 nan 0.000 0.474 43 P HA 0.046 nan 4.420 nan 0.000 0.274 43 P C -0.331 176.978 177.300 0.014 0.000 1.231 43 P CA -0.540 62.427 63.100 -0.222 0.000 0.790 43 P CB 0.942 32.473 31.700 -0.281 0.000 0.951 44 S N 2.118 117.833 115.700 0.025 0.000 4.069 44 S HA 0.238 4.708 4.470 -0.000 0.000 0.192 44 S C 0.549 175.225 174.600 0.128 0.000 1.441 44 S CA -0.598 57.645 58.200 0.072 0.000 0.994 44 S CB -1.317 61.851 63.200 -0.053 0.000 1.456 44 S HN 0.274 nan 8.310 nan 0.000 0.458 45 L N 0.338 121.675 121.223 0.190 0.000 2.431 45 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 45 L C -2.280 174.702 176.870 0.187 0.000 1.098 45 L CA -2.999 51.933 54.840 0.154 0.000 0.800 45 L CB -0.075 42.067 42.059 0.139 0.000 1.210 45 L HN 0.099 nan 8.230 nan 0.000 0.465 46 P HA 0.059 nan 4.420 nan 0.000 0.264 46 P C -1.095 176.233 177.300 0.047 0.000 1.183 46 P CA 0.142 63.287 63.100 0.074 0.000 0.763 46 P CB 0.607 32.369 31.700 0.103 0.000 0.807 47 A N 3.234 126.013 122.820 -0.069 0.000 2.340 47 A HA 0.799 5.119 4.320 -0.000 0.000 0.331 47 A C -1.049 176.349 177.584 -0.310 0.000 1.140 47 A CA -0.357 51.656 52.037 -0.040 0.000 0.801 47 A CB 0.535 19.639 19.000 0.173 0.000 1.234 47 A HN 0.393 nan 8.150 nan 0.000 0.469 48 F N 0.225 120.287 119.950 0.186 0.000 2.599 48 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 48 F C 0.450 176.383 175.800 0.221 0.000 1.076 48 F CA -0.279 57.862 58.000 0.236 0.000 0.937 48 F CB 2.637 41.799 39.000 0.270 0.000 1.282 48 F HN 0.586 nan 8.300 nan 0.000 0.460 49 S N 0.587 116.506 115.700 0.364 0.000 2.537 49 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 49 S C -0.842 173.836 174.600 0.131 0.000 1.142 49 S CA -0.643 57.701 58.200 0.240 0.000 0.870 49 S CB 1.547 64.859 63.200 0.187 0.000 1.112 49 S HN 0.835 nan 8.310 nan 0.000 0.466 50 S N 1.415 117.165 115.700 0.083 0.000 2.566 50 S HA 0.067 4.537 4.470 -0.000 0.000 0.280 50 S C 0.977 175.590 174.600 0.022 0.000 1.343 50 S CA 0.645 58.884 58.200 0.066 0.000 1.036 50 S CB 0.188 63.536 63.200 0.246 0.000 0.866 50 S HN 0.799 nan 8.310 nan 0.000 0.526 51 D N 3.198 123.570 120.400 -0.047 0.000 2.340 51 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 51 D C 0.547 176.787 176.300 -0.099 0.000 1.039 51 D CA 0.045 53.995 54.000 -0.084 0.000 0.866 51 D CB -0.387 40.337 40.800 -0.127 0.000 0.913 51 D HN 0.462 nan 8.370 nan 0.000 0.523 52 L N 0.939 122.117 121.223 -0.075 0.000 2.456 52 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 52 L C 1.784 178.610 176.870 -0.074 0.000 1.189 52 L CA -0.735 54.056 54.840 -0.081 0.000 0.846 52 L CB 0.934 42.980 42.059 -0.021 0.000 1.111 52 L HN -0.063 nan 8.230 nan 0.000 0.475 53 L N 4.120 125.283 121.223 -0.100 0.000 2.021 53 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 53 L C 2.844 179.639 176.870 -0.125 0.000 1.074 53 L CA 2.058 56.834 54.840 -0.107 0.000 0.760 53 L CB -0.598 41.396 42.059 -0.108 0.000 0.889 53 L HN 0.763 nan 8.230 nan 0.000 0.433 54 R N -0.509 119.889 120.500 -0.171 0.000 2.127 54 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 54 R C 2.001 178.184 176.300 -0.194 0.000 1.134 54 R CA 1.427 57.382 56.100 -0.243 0.000 0.975 54 R CB -1.054 28.948 30.300 -0.496 0.000 0.865 54 R HN 0.445 nan 8.270 nan 0.000 0.447 55 A N 1.826 124.548 122.820 -0.162 0.000 1.874 55 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 55 A C 2.257 179.784 177.584 -0.095 0.000 1.189 55 A CA 0.789 52.774 52.037 -0.086 0.000 0.615 55 A CB -0.304 18.643 19.000 -0.089 0.000 0.830 55 A HN 0.282 nan 8.150 nan 0.000 0.443 56 R N -0.942 119.497 120.500 -0.103 0.000 2.081 56 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 56 R C 2.418 178.617 176.300 -0.169 0.000 1.131 56 R CA 1.628 57.648 56.100 -0.132 0.000 0.960 56 R CB -0.280 29.961 30.300 -0.098 0.000 0.856 56 R HN 0.406 nan 8.270 nan 0.000 0.436 57 R N 0.636 121.057 120.500 -0.133 0.000 2.096 57 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 57 R C 1.924 178.144 176.300 -0.134 0.000 1.127 57 R CA 1.959 57.988 56.100 -0.117 0.000 0.968 57 R CB -0.747 29.499 30.300 -0.089 0.000 0.861 57 R HN 0.086 nan 8.270 nan 0.000 0.440 58 T N 0.286 114.760 114.554 -0.133 0.000 2.746 58 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 58 T C 1.758 176.245 174.700 -0.356 0.000 1.039 58 T CA 1.467 63.500 62.100 -0.111 0.000 1.142 58 T CB -0.498 68.394 68.868 0.040 0.000 0.866 58 T HN 0.423 nan 8.240 nan 0.000 0.444 59 A N 1.453 123.817 122.820 -0.760 0.000 1.883 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 59 A C 2.218 179.499 177.584 -0.505 0.000 1.186 59 A CA 2.106 53.288 52.037 -1.425 0.000 0.624 59 A CB -0.724 17.546 19.000 -1.216 0.000 0.822 59 A HN 0.643 nan 8.150 nan 0.000 0.444 60 E N -0.136 119.891 120.200 -0.289 0.000 2.038 60 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 60 E C 1.920 178.465 176.600 -0.092 0.000 1.000 60 E CA 1.351 57.666 56.400 -0.142 0.000 0.803 60 E CB -0.261 29.370 29.700 -0.115 0.000 0.750 60 E HN 0.608 nan 8.360 nan 0.000 0.448 61 L N 0.287 121.458 121.223 -0.087 0.000 2.191 61 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 61 L C 2.391 179.262 176.870 0.000 0.000 1.103 61 L CA 0.782 55.598 54.840 -0.040 0.000 0.769 61 L CB -0.264 41.779 42.059 -0.028 0.000 0.908 61 L HN 0.216 nan 8.230 nan 0.000 0.438 62 A N -0.445 122.395 122.820 0.034 0.000 2.238 62 A HA 0.291 4.611 4.320 -0.000 0.000 0.208 62 A C 1.657 179.344 177.584 0.171 0.000 1.177 62 A CA 0.728 52.876 52.037 0.185 0.000 0.804 62 A CB -0.378 18.851 19.000 0.381 0.000 0.823 62 A HN 0.507 nan 8.150 nan 0.000 0.482 63 G N -2.193 106.619 108.800 0.019 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 -0.169 174.528 174.900 -0.339 0.000 0.999 63 G CA 0.136 45.134 45.100 -0.170 0.000 0.686 63 G HN 0.322 nan 8.290 nan 0.000 0.515 64 F N -0.042 119.850 119.950 -0.096 0.000 2.575 64 F HA 0.791 5.318 4.527 -0.000 0.000 0.330 64 F C 0.705 176.436 175.800 -0.116 0.000 1.056 64 F CA -0.789 57.168 58.000 -0.071 0.000 0.964 64 F CB 2.396 41.406 39.000 0.016 0.000 1.258 64 F HN 0.019 nan 8.300 nan 0.000 0.484 65 S N 3.201 118.971 115.700 0.117 0.000 2.252 65 S HA 0.451 4.921 4.470 -0.000 0.000 0.187 65 S C -2.662 171.958 174.600 0.033 0.000 1.587 65 S CA -1.293 56.921 58.200 0.023 0.000 1.215 65 S CB -0.292 62.903 63.200 -0.010 0.000 1.085 65 S HN 0.348 nan 8.310 nan 0.000 0.466 66 P HA 0.379 nan 4.420 nan 0.000 0.277 66 P C -0.790 176.502 177.300 -0.013 0.000 1.240 66 P CA -0.642 62.468 63.100 0.017 0.000 0.798 66 P CB 0.653 32.404 31.700 0.086 0.000 0.979 67 R N 1.119 121.585 120.500 -0.057 0.000 2.389 67 R HA 0.341 4.681 4.340 -0.000 0.000 0.295 67 R C 0.023 176.467 176.300 0.241 0.000 1.075 67 R CA -0.456 55.691 56.100 0.079 0.000 1.005 67 R CB 0.081 30.483 30.300 0.169 0.000 0.987 67 R HN 0.448 nan 8.270 nan 0.000 0.452 68 L N 4.188 125.442 121.223 0.051 0.000 2.305 68 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 68 L C -0.687 176.085 176.870 -0.163 0.000 1.085 68 L CA -0.259 54.589 54.840 0.013 0.000 0.813 68 L CB 0.371 42.389 42.059 -0.068 0.000 1.157 68 L HN 0.541 nan 8.230 nan 0.000 0.436 69 Y N 3.298 123.599 120.300 0.002 0.000 2.322 69 Y HA 0.265 4.815 4.550 0.000 0.000 0.324 69 Y C -1.774 174.022 175.900 -0.173 0.000 1.027 69 Y CA -1.507 56.549 58.100 -0.073 0.000 1.179 69 Y CB 1.780 40.141 38.460 -0.164 0.000 1.136 69 Y HN 0.422 nan 8.280 nan 0.000 0.449 70 P HA -0.128 nan 4.420 nan 0.000 0.223 70 P C 0.680 177.922 177.300 -0.097 0.000 1.144 70 P CA 1.271 64.292 63.100 -0.132 0.000 0.783 70 P CB 0.443 32.045 31.700 -0.165 0.000 0.771 71 E N -0.704 119.458 120.200 -0.064 0.000 2.265 71 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 71 E C 1.495 177.955 176.600 -0.234 0.000 0.996 71 E CA 0.714 57.050 56.400 -0.107 0.000 0.832 71 E CB -0.746 28.907 29.700 -0.078 0.000 0.756 71 E HN 0.287 nan 8.360 nan 0.000 0.491 72 L N 0.519 121.558 121.223 -0.308 0.000 2.591 72 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 72 L C 0.588 177.494 176.870 0.059 0.000 1.133 72 L CA -0.129 54.575 54.840 -0.226 0.000 0.880 72 L CB 0.059 41.944 42.059 -0.290 0.000 1.033 72 L HN -0.038 nan 8.230 nan 0.000 0.450 73 R N 0.737 121.248 120.500 0.020 0.000 2.694 73 R HA 0.061 4.401 4.340 -0.000 0.000 0.268 73 R C 0.388 176.733 176.300 0.076 0.000 1.061 73 R CA -0.359 55.716 56.100 -0.042 0.000 1.133 73 R CB 0.552 30.683 30.300 -0.281 0.000 1.020 73 R HN -0.060 nan 8.270 nan 0.000 0.475 74 E N 1.671 121.668 120.200 -0.338 0.000 2.410 74 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 74 E C -0.227 176.354 176.600 -0.031 0.000 1.194 74 E CA -0.175 56.143 56.400 -0.137 0.000 0.955 74 E CB 0.473 30.009 29.700 -0.273 0.000 0.988 74 E HN 0.439 nan 8.360 nan 0.000 0.461 75 I N 2.230 122.436 120.570 -0.607 0.000 2.892 75 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 75 I C -0.074 175.676 176.117 -0.612 0.000 1.205 75 I CA -0.112 60.709 61.300 -0.799 0.000 1.409 75 I CB 0.395 37.580 38.000 -1.359 0.000 1.367 75 I HN 0.573 nan 8.210 nan 0.000 0.597 76 H N 7.285 125.877 119.070 -0.796 0.000 2.782 76 H HA 0.174 4.730 4.556 -0.000 0.000 0.285 76 H C -0.084 174.864 175.328 -0.632 0.000 1.093 76 H CA -0.376 55.014 56.048 -1.096 0.000 1.410 76 H CB 0.493 29.230 29.762 -1.707 0.000 1.439 76 H HN 0.496 nan 8.280 nan 0.000 0.469 77 F N 3.283 123.256 119.950 0.039 0.000 2.748 77 F HA 0.096 4.623 4.527 0.000 0.000 0.299 77 F C 2.096 177.777 175.800 -0.197 0.000 1.154 77 F CA 0.829 58.819 58.000 -0.018 0.000 1.446 77 F CB -0.365 38.687 39.000 0.087 0.000 1.112 77 F HN 0.875 nan 8.300 nan 0.000 0.584 78 G N 1.091 109.704 108.800 -0.311 0.000 2.611 78 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.301 78 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.301 78 G C 1.426 176.281 174.900 -0.075 0.000 1.233 78 G CA 0.630 45.482 45.100 -0.414 0.000 0.993 78 G HN 0.553 nan 8.290 nan 0.000 0.553 79 A N -0.576 122.188 122.820 -0.093 0.000 2.125 79 A HA 0.304 4.623 4.320 -0.000 0.000 0.219 79 A C 2.464 180.030 177.584 -0.030 0.000 1.156 79 A CA 1.991 54.005 52.037 -0.040 0.000 0.671 79 A CB -0.316 18.650 19.000 -0.056 0.000 0.794 79 A HN 0.869 nan 8.150 nan 0.000 0.459 80 L N -0.038 121.161 121.223 -0.039 0.000 2.599 80 L HA 0.026 4.366 4.340 -0.000 0.000 0.230 80 L C 0.219 177.066 176.870 -0.038 0.000 1.141 80 L CA -0.204 54.593 54.840 -0.072 0.000 0.877 80 L CB -0.283 41.704 42.059 -0.121 0.000 1.009 80 L HN 0.277 nan 8.230 nan 0.000 0.447 81 E N 0.918 121.185 120.200 0.113 0.000 2.465 81 E HA 0.028 4.378 4.350 -0.000 0.000 0.260 81 E C 1.179 177.800 176.600 0.034 0.000 0.980 81 E CA 0.993 57.516 56.400 0.205 0.000 0.927 81 E CB 0.687 30.595 29.700 0.347 0.000 0.934 81 E HN 0.347 nan 8.360 nan 0.000 0.459 82 G N 2.153 110.841 108.800 -0.187 0.000 2.184 82 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 82 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 82 G C 0.511 175.068 174.900 -0.572 0.000 0.975 82 G CA 0.320 44.936 45.100 -0.805 0.000 0.642 82 G HN 0.809 nan 8.290 nan 0.000 0.536 83 A N 0.238 122.850 122.820 -0.346 0.000 2.425 83 A HA 0.675 4.995 4.320 -0.000 0.000 0.249 83 A C 0.734 178.160 177.584 -0.264 0.000 1.084 83 A CA -0.165 51.715 52.037 -0.262 0.000 0.781 83 A CB 0.335 19.214 19.000 -0.202 0.000 1.019 83 A HN 0.866 nan 8.150 nan 0.000 0.490 84 L N 2.956 124.060 121.223 -0.199 0.000 2.410 84 L HA -0.029 4.311 4.340 -0.000 0.000 0.273 84 L C 1.456 178.283 176.870 -0.072 0.000 1.152 84 L CA -0.247 54.515 54.840 -0.130 0.000 0.855 84 L CB 0.626 42.624 42.059 -0.100 0.000 1.129 84 L HN 1.041 nan 8.230 nan 0.000 0.463 85 W N 4.093 125.298 121.300 -0.159 0.000 2.338 85 W HA -0.215 4.445 4.660 0.000 0.000 0.304 85 W C 1.796 178.271 176.519 -0.074 0.000 1.212 85 W CA 1.995 59.266 57.345 -0.123 0.000 1.264 85 W CB 0.151 29.548 29.460 -0.105 0.000 1.142 85 W HN 0.887 nan 8.180 nan 0.000 0.512 86 E N 0.055 120.258 120.200 0.005 0.000 2.097 86 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 86 E C 1.805 178.306 176.600 -0.165 0.000 1.000 86 E CA 2.691 59.057 56.400 -0.056 0.000 0.804 86 E CB -0.439 29.270 29.700 0.016 0.000 0.740 86 E HN 0.216 nan 8.360 nan 0.000 0.454 87 T N -1.290 113.172 114.554 -0.154 0.000 3.144 87 T HA 0.223 4.573 4.350 -0.000 0.000 0.249 87 T C 0.859 175.458 174.700 -0.169 0.000 1.089 87 T CA -0.390 61.627 62.100 -0.139 0.000 0.989 87 T CB -0.120 68.691 68.868 -0.095 0.000 0.992 87 T HN 0.022 nan 8.240 nan 0.000 0.540 88 L N 2.569 123.620 121.223 -0.286 0.000 2.455 88 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 88 L C 0.705 177.479 176.870 -0.160 0.000 1.174 88 L CA -0.172 54.516 54.840 -0.254 0.000 0.869 88 L CB 0.426 42.171 42.059 -0.523 0.000 1.130 88 L HN 0.380 nan 8.230 nan 0.000 0.474 89 D N 5.943 126.355 120.400 0.020 0.000 2.488 89 D HA -0.029 4.611 4.640 -0.000 0.000 0.238 89 D C -1.614 174.634 176.300 -0.087 0.000 1.138 89 D CA -1.086 52.893 54.000 -0.035 0.000 0.873 89 D CB 1.638 42.408 40.800 -0.050 0.000 1.183 89 D HN 0.305 nan 8.370 nan 0.000 0.458 90 P HA -0.201 nan 4.420 nan 0.000 0.217 90 P C 1.273 178.525 177.300 -0.079 0.000 1.148 90 P CA 1.573 64.616 63.100 -0.096 0.000 0.834 90 P CB -0.020 31.636 31.700 -0.073 0.000 0.783 91 R N -1.691 118.728 120.500 -0.135 0.000 2.081 91 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 91 R C 1.932 178.194 176.300 -0.063 0.000 1.131 91 R CA 1.521 57.533 56.100 -0.147 0.000 0.960 91 R CB -1.553 28.582 30.300 -0.275 0.000 0.856 91 R HN 0.097 nan 8.270 nan 0.000 0.436 92 Y N 1.576 121.899 120.300 0.039 0.000 2.114 92 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 92 Y C 2.342 178.250 175.900 0.013 0.000 1.143 92 Y CA 1.266 59.440 58.100 0.123 0.000 1.135 92 Y CB -0.429 38.091 38.460 0.100 0.000 0.980 92 Y HN 0.048 nan 8.280 nan 0.000 0.499 93 K N -0.236 120.180 120.400 0.027 0.000 2.020 93 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 93 K C 2.102 178.771 176.600 0.115 0.000 1.050 93 K CA 1.587 57.825 56.287 -0.081 0.000 0.929 93 K CB -0.196 32.157 32.500 -0.244 0.000 0.714 93 K HN 0.192 nan 8.250 nan 0.000 0.443 94 E N 0.508 120.757 120.200 0.082 0.000 2.058 94 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 94 E C 1.948 178.630 176.600 0.137 0.000 0.997 94 E CA 1.391 57.851 56.400 0.100 0.000 0.801 94 E CB -0.124 29.611 29.700 0.059 0.000 0.746 94 E HN 0.312 nan 8.360 nan 0.000 0.450 95 A N 0.819 123.734 122.820 0.159 0.000 1.902 95 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 95 A C 2.425 180.109 177.584 0.167 0.000 1.181 95 A CA 1.107 53.260 52.037 0.193 0.000 0.623 95 A CB -0.663 18.519 19.000 0.304 0.000 0.818 95 A HN 0.240 nan 8.150 nan 0.000 0.443 96 L N -1.015 120.280 121.223 0.121 0.000 2.141 96 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 96 L C 2.525 179.542 176.870 0.246 0.000 1.094 96 L CA 0.928 55.818 54.840 0.083 0.000 0.763 96 L CB -0.427 41.671 42.059 0.065 0.000 0.908 96 L HN 0.493 nan 8.230 nan 0.000 0.437 97 L N 0.841 122.211 121.223 0.245 0.000 2.027 97 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 97 L C 2.657 179.652 176.870 0.208 0.000 1.074 97 L CA 1.675 56.646 54.840 0.218 0.000 0.745 97 L CB -0.452 41.724 42.059 0.195 0.000 0.898 97 L HN 0.250 nan 8.230 nan 0.000 0.433 98 R N -2.010 118.612 120.500 0.204 0.000 2.310 98 R HA -0.031 4.309 4.340 -0.000 0.000 0.202 98 R C 0.220 176.706 176.300 0.310 0.000 0.933 98 R CA 0.201 56.422 56.100 0.201 0.000 1.054 98 R CB -0.548 29.843 30.300 0.151 0.000 0.985 98 R HN 0.116 nan 8.270 nan 0.000 0.489 99 F N 1.485 121.499 119.950 0.106 0.000 3.040 99 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 99 F C -0.727 175.160 175.800 0.146 0.000 0.948 99 F CA 1.587 59.662 58.000 0.124 0.000 1.022 99 F CB -1.112 37.962 39.000 0.124 0.000 1.023 99 F HN 0.562 nan 8.300 nan 0.000 0.742 100 Q N -0.060 119.820 119.800 0.133 0.000 2.503 100 Q HA 0.496 4.836 4.340 -0.000 0.000 0.268 100 Q C 0.368 176.450 176.000 0.136 0.000 0.982 100 Q CA -0.141 55.730 55.803 0.112 0.000 0.907 100 Q CB 1.967 30.785 28.738 0.133 0.000 1.467 100 Q HN 1.114 nan 8.270 nan 0.000 0.394 101 G N 2.282 111.160 108.800 0.130 0.000 2.212 101 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.255 101 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.255 101 G C -1.071 173.969 174.900 0.234 0.000 1.062 101 G CA 0.390 45.577 45.100 0.145 0.000 0.815 101 G HN 0.457 nan 8.290 nan 0.000 0.497 102 F N 1.061 121.050 119.950 0.066 0.000 2.427 102 F HA 0.716 5.243 4.527 -0.000 0.000 0.348 102 F C -0.157 175.709 175.800 0.110 0.000 1.125 102 F CA -1.365 56.705 58.000 0.117 0.000 0.989 102 F CB 1.404 40.445 39.000 0.068 0.000 1.165 102 F HN 0.212 nan 8.300 nan 0.000 0.442 103 H N 7.162 125.920 119.070 -0.519 0.000 2.750 103 H HA 0.311 4.867 4.556 0.000 0.000 0.261 103 H C -2.675 172.352 175.328 -0.502 0.000 1.387 103 H CA -2.031 53.730 56.048 -0.479 0.000 1.557 103 H CB 1.013 30.653 29.762 -0.203 0.000 1.756 103 H HN 0.421 nan 8.280 nan 0.000 0.580 104 P HA 0.121 nan 4.420 nan 0.000 0.271 104 P C -2.797 174.355 177.300 -0.247 0.000 1.218 104 P CA -1.374 61.470 63.100 -0.427 0.000 0.780 104 P CB 0.760 32.150 31.700 -0.517 0.000 0.901 105 P HA 0.024 nan 4.420 nan 0.000 0.264 105 P C 1.105 178.289 177.300 -0.194 0.000 1.193 105 P CA 1.057 64.052 63.100 -0.175 0.000 0.763 105 P CB -0.142 31.492 31.700 -0.111 0.000 0.810 106 G N 1.753 110.434 108.800 -0.199 0.000 2.184 106 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.264 106 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.264 106 G C 0.500 175.130 174.900 -0.449 0.000 0.975 106 G CA 0.093 45.054 45.100 -0.232 0.000 0.642 106 G HN 0.918 nan 8.290 nan 0.000 0.536 107 G N -1.087 107.448 108.800 -0.441 0.000 3.107 107 G HA2 0.679 4.639 3.960 -0.000 0.000 0.232 107 G HA3 0.679 4.639 3.960 -0.000 0.000 0.232 107 G C -0.581 174.092 174.900 -0.378 0.000 1.339 107 G CA -0.393 44.301 45.100 -0.677 0.000 1.033 107 G HN 0.359 nan 8.290 nan 0.000 0.567 108 E N -0.204 119.755 120.200 -0.401 0.000 2.222 108 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 108 E C -0.050 176.285 176.600 -0.442 0.000 0.982 108 E CA -0.495 55.708 56.400 -0.329 0.000 0.842 108 E CB 1.744 31.308 29.700 -0.227 0.000 1.144 108 E HN 0.514 nan 8.360 nan 0.000 0.397 109 S N 1.563 116.853 115.700 -0.682 0.000 2.617 109 S HA 0.097 4.567 4.470 -0.000 0.000 0.269 109 S C 0.842 175.330 174.600 -0.187 0.000 1.292 109 S CA -0.667 57.144 58.200 -0.649 0.000 1.010 109 S CB 0.935 63.657 63.200 -0.797 0.000 0.944 109 S HN 0.466 nan 8.310 nan 0.000 0.536 110 L N 2.490 123.687 121.223 -0.043 0.000 2.131 110 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 110 L C 2.753 179.658 176.870 0.059 0.000 1.092 110 L CA 2.339 57.188 54.840 0.016 0.000 0.759 110 L CB -1.501 40.510 42.059 -0.080 0.000 0.903 110 L HN 1.027 nan 8.230 nan 0.000 0.435 111 S N -1.323 114.387 115.700 0.016 0.000 2.371 111 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 111 S C 2.123 176.756 174.600 0.055 0.000 1.029 111 S CA 0.724 58.954 58.200 0.050 0.000 0.978 111 S CB -0.738 62.482 63.200 0.033 0.000 0.833 111 S HN 0.379 nan 8.310 nan 0.000 0.466 112 A N 1.232 124.057 122.820 0.009 0.000 1.930 112 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 112 A C 1.936 179.571 177.584 0.085 0.000 1.175 112 A CA 1.304 53.355 52.037 0.024 0.000 0.627 112 A CB -1.047 17.930 19.000 -0.038 0.000 0.815 112 A HN 0.581 nan 8.150 nan 0.000 0.443 113 F N 0.940 120.856 119.950 -0.056 0.000 2.075 113 F HA -0.209 4.318 4.527 0.000 0.000 0.297 113 F C 2.373 178.163 175.800 -0.016 0.000 1.113 113 F CA 2.268 60.244 58.000 -0.039 0.000 1.218 113 F CB -0.664 38.289 39.000 -0.079 0.000 0.984 113 F HN 0.322 nan 8.300 nan 0.000 0.472 114 Q N -0.192 119.511 119.800 -0.162 0.000 2.124 114 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 114 Q C 2.269 178.263 176.000 -0.011 0.000 0.977 114 Q CA 1.466 57.156 55.803 -0.188 0.000 0.850 114 Q CB -0.425 28.455 28.738 0.237 0.000 0.901 114 Q HN 0.469 nan 8.270 nan 0.000 0.429 115 E N 1.536 121.775 120.200 0.065 0.000 2.058 115 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 115 E C 1.957 178.587 176.600 0.051 0.000 0.997 115 E CA 1.649 58.111 56.400 0.104 0.000 0.801 115 E CB 0.043 29.791 29.700 0.081 0.000 0.746 115 E HN 0.443 nan 8.360 nan 0.000 0.450 116 R N -0.241 120.250 120.500 -0.014 0.000 2.115 116 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 116 R C 2.385 178.632 176.300 -0.088 0.000 1.100 116 R CA 1.190 57.285 56.100 -0.009 0.000 0.980 116 R CB -0.636 29.683 30.300 0.031 0.000 0.875 116 R HN -0.038 nan 8.270 nan 0.000 0.445 117 V N 1.074 120.803 119.914 -0.310 0.000 2.270 117 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 117 V C 2.048 177.919 176.094 -0.372 0.000 1.043 117 V CA 1.735 63.752 62.300 -0.473 0.000 1.014 117 V CB -0.584 30.686 31.823 -0.921 0.000 0.645 117 V HN 0.171 nan 8.190 nan 0.000 0.447 118 F N 0.184 120.082 119.950 -0.088 0.000 2.293 118 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 118 F C 2.501 178.296 175.800 -0.009 0.000 1.086 118 F CA 1.430 59.411 58.000 -0.031 0.000 1.375 118 F CB -0.606 38.427 39.000 0.055 0.000 1.045 118 F HN -0.004 nan 8.300 nan 0.000 0.516 119 R N -0.308 120.279 120.500 0.145 0.000 2.075 119 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 119 R C 2.315 178.630 176.300 0.025 0.000 1.126 119 R CA 1.509 57.664 56.100 0.092 0.000 0.963 119 R CB -0.670 29.681 30.300 0.086 0.000 0.858 119 R HN 0.282 nan 8.270 nan 0.000 0.435 120 F N 1.267 121.140 119.950 -0.127 0.000 2.102 120 F HA -0.141 4.386 4.527 0.000 0.000 0.298 120 F C 1.782 177.409 175.800 -0.288 0.000 1.105 120 F CA 1.471 59.334 58.000 -0.227 0.000 1.239 120 F CB -0.274 38.565 39.000 -0.270 0.000 0.991 120 F HN -0.028 nan 8.300 nan 0.000 0.474 121 L N -0.001 121.059 121.223 -0.272 0.000 2.046 121 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 121 L C 2.325 179.005 176.870 -0.316 0.000 1.077 121 L CA 1.761 56.326 54.840 -0.459 0.000 0.747 121 L CB -0.836 40.865 42.059 -0.597 0.000 0.896 121 L HN 0.175 nan 8.230 nan 0.000 0.432 122 E N -0.114 120.039 120.200 -0.080 0.000 2.268 122 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 122 E C 2.084 178.629 176.600 -0.093 0.000 0.995 122 E CA 0.831 57.253 56.400 0.036 0.000 0.836 122 E CB -0.123 29.637 29.700 0.101 0.000 0.763 122 E HN 0.524 nan 8.360 nan 0.000 0.491 123 G N 0.307 108.962 108.800 -0.241 0.000 2.712 123 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 123 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 123 G C 0.538 175.220 174.900 -0.363 0.000 1.142 123 G CA -0.271 44.663 45.100 -0.275 0.000 0.789 123 G HN 0.038 nan 8.290 nan 0.000 0.535 124 L N 0.369 121.297 121.223 -0.491 0.000 2.490 124 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 124 L C 1.105 177.852 176.870 -0.206 0.000 1.201 124 L CA 0.183 54.746 54.840 -0.462 0.000 0.869 124 L CB 1.006 42.759 42.059 -0.510 0.000 1.123 124 L HN 0.052 nan 8.230 nan 0.000 0.484 125 K N 2.320 122.641 120.400 -0.133 0.000 2.387 125 K HA 0.465 4.785 4.320 -0.000 0.000 0.203 125 K C -0.277 176.324 176.600 0.001 0.000 1.030 125 K CA -0.100 56.161 56.287 -0.044 0.000 1.099 125 K CB 0.940 33.426 32.500 -0.022 0.000 0.863 125 K HN 0.696 nan 8.250 nan 0.000 0.529 126 A N 0.935 123.761 122.820 0.010 0.000 2.586 126 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 126 A C -2.978 174.649 177.584 0.072 0.000 1.062 126 A CA -1.356 50.714 52.037 0.054 0.000 0.666 126 A CB 0.640 19.689 19.000 0.081 0.000 1.281 126 A HN -0.154 nan 8.150 nan 0.000 0.421 127 P HA 0.424 nan 4.420 nan 0.000 0.269 127 P C -0.198 177.198 177.300 0.159 0.000 1.211 127 P CA 0.855 64.027 63.100 0.120 0.000 0.781 127 P CB 0.709 32.489 31.700 0.133 0.000 0.877 128 A N 1.059 123.986 122.820 0.179 0.000 2.601 128 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 128 A C -1.557 176.138 177.584 0.185 0.000 1.075 128 A CA -0.486 51.686 52.037 0.226 0.000 0.671 128 A CB 0.905 20.108 19.000 0.337 0.000 1.277 128 A HN 0.250 nan 8.150 nan 0.000 0.417 129 V N 1.233 121.203 119.914 0.092 0.000 2.398 129 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 129 V C -0.629 175.364 176.094 -0.168 0.000 1.026 129 V CA -0.222 61.991 62.300 -0.145 0.000 0.868 129 V CB 1.108 32.615 31.823 -0.526 0.000 0.982 129 V HN 0.624 nan 8.190 nan 0.000 0.443 130 L N 5.515 126.607 121.223 -0.219 0.000 2.316 130 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 130 L C -0.933 175.753 176.870 -0.308 0.000 1.006 130 L CA -0.280 54.487 54.840 -0.122 0.000 0.836 130 L CB 1.123 43.168 42.059 -0.023 0.000 1.221 130 L HN 0.450 nan 8.230 nan 0.000 0.418 131 F N 2.114 122.039 119.950 -0.043 0.000 2.438 131 F HA 0.416 4.943 4.527 0.000 0.000 0.360 131 F C 0.874 176.620 175.800 -0.091 0.000 1.118 131 F CA 0.252 58.205 58.000 -0.078 0.000 1.164 131 F CB 1.272 40.219 39.000 -0.087 0.000 1.131 131 F HN 0.458 nan 8.300 nan 0.000 0.527 132 T N 2.087 116.628 114.554 -0.022 0.000 2.565 132 T HA 0.439 4.789 4.350 -0.000 0.000 0.253 132 T C -0.959 173.574 174.700 -0.278 0.000 0.868 132 T CA -0.478 61.565 62.100 -0.096 0.000 1.213 132 T CB 0.718 69.591 68.868 0.008 0.000 1.518 132 T HN 0.508 nan 8.240 nan 0.000 0.474 133 H N -1.259 117.884 119.070 0.123 0.000 2.855 133 H HA 0.402 4.958 4.556 -0.000 0.000 0.363 133 H C 1.289 176.648 175.328 0.053 0.000 1.185 133 H CA -0.257 55.862 56.048 0.118 0.000 1.174 133 H CB 1.472 31.369 29.762 0.226 0.000 1.857 133 H HN 0.819 nan 8.280 nan 0.000 0.565 134 G N 0.318 109.197 108.800 0.132 0.000 2.476 134 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 134 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 134 G C 1.609 176.601 174.900 0.153 0.000 1.164 134 G CA 0.970 46.120 45.100 0.084 0.000 0.768 134 G HN 0.673 nan 8.290 nan 0.000 0.560 135 G N 0.052 108.989 108.800 0.227 0.000 2.432 135 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 135 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 135 G C 1.750 176.955 174.900 0.508 0.000 1.135 135 G CA 1.206 46.494 45.100 0.313 0.000 0.767 135 G HN 0.361 nan 8.290 nan 0.000 0.550 136 V N 0.414 120.590 119.914 0.437 0.000 2.323 136 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 136 V C 2.993 179.124 176.094 0.062 0.000 1.041 136 V CA 1.317 63.755 62.300 0.231 0.000 1.025 136 V CB -0.270 31.642 31.823 0.148 0.000 0.656 136 V HN 0.242 nan 8.190 nan 0.000 0.451 137 V N 0.231 120.182 119.914 0.061 0.000 2.343 137 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 137 V C 2.565 178.659 176.094 0.000 0.000 1.051 137 V CA 2.455 64.755 62.300 -0.000 0.000 1.036 137 V CB -0.817 30.999 31.823 -0.011 0.000 0.654 137 V HN 0.503 nan 8.190 nan 0.000 0.451 138 R N 0.284 120.799 120.500 0.026 0.000 2.081 138 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 138 R C 2.314 178.540 176.300 -0.123 0.000 1.131 138 R CA 1.716 57.780 56.100 -0.060 0.000 0.960 138 R CB -0.473 29.792 30.300 -0.058 0.000 0.856 138 R HN 0.478 nan 8.270 nan 0.000 0.436 139 A N 0.225 123.069 122.820 0.040 0.000 1.902 139 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 139 A C 2.262 179.948 177.584 0.170 0.000 1.181 139 A CA 1.684 53.800 52.037 0.132 0.000 0.623 139 A CB -0.540 18.571 19.000 0.186 0.000 0.818 139 A HN 0.241 nan 8.150 nan 0.000 0.443 140 V N 0.054 120.006 119.914 0.065 0.000 2.307 140 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 140 V C 2.570 178.792 176.094 0.212 0.000 1.045 140 V CA 1.895 64.299 62.300 0.173 0.000 1.024 140 V CB -0.782 31.026 31.823 -0.025 0.000 0.651 140 V HN 0.569 nan 8.190 nan 0.000 0.449 141 L N -0.561 120.707 121.223 0.076 0.000 2.042 141 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 141 L C 2.803 179.691 176.870 0.030 0.000 1.076 141 L CA 1.736 56.599 54.840 0.039 0.000 0.749 141 L CB -0.604 41.443 42.059 -0.021 0.000 0.893 141 L HN 0.243 nan 8.230 nan 0.000 0.432 142 R N -0.229 120.264 120.500 -0.012 0.000 2.096 142 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 142 R C 2.373 178.705 176.300 0.053 0.000 1.127 142 R CA 1.224 57.303 56.100 -0.035 0.000 0.968 142 R CB -0.430 29.765 30.300 -0.175 0.000 0.861 142 R HN 0.356 nan 8.270 nan 0.000 0.440 143 A N 0.852 123.770 122.820 0.163 0.000 2.019 143 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 143 A C 1.858 179.474 177.584 0.053 0.000 1.164 143 A CA 1.055 53.180 52.037 0.146 0.000 0.644 143 A CB -0.230 18.973 19.000 0.338 0.000 0.805 143 A HN 0.201 nan 8.150 nan 0.000 0.449 144 L N -1.566 119.703 121.223 0.077 0.000 2.607 144 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 144 L C 1.500 178.364 176.870 -0.011 0.000 1.123 144 L CA 0.456 55.304 54.840 0.012 0.000 0.890 144 L CB -0.050 42.040 42.059 0.050 0.000 1.103 144 L HN 0.540 nan 8.230 nan 0.000 0.468 145 G N 0.034 108.830 108.800 -0.006 0.000 2.141 145 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 145 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 145 G C 0.053 174.942 174.900 -0.019 0.000 0.982 145 G CA -0.232 44.858 45.100 -0.017 0.000 0.662 145 G HN 0.401 nan 8.290 nan 0.000 0.527 146 E N 0.644 120.833 120.200 -0.018 0.000 2.222 146 E HA 0.443 4.793 4.350 -0.000 0.000 0.267 146 E C -0.585 175.991 176.600 -0.041 0.000 0.963 146 E CA -0.457 55.928 56.400 -0.026 0.000 0.837 146 E CB 1.242 30.928 29.700 -0.024 0.000 1.183 146 E HN 0.452 nan 8.360 nan 0.000 0.403 147 D N -0.768 119.607 120.400 -0.041 0.000 2.343 147 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 147 D C 0.198 176.462 176.300 -0.061 0.000 1.187 147 D CA -0.547 53.421 54.000 -0.053 0.000 0.875 147 D CB 0.949 41.726 40.800 -0.039 0.000 1.136 147 D HN 0.476 nan 8.370 nan 0.000 0.469 148 G N 2.834 111.582 108.800 -0.088 0.000 4.198 148 G HA2 0.322 4.282 3.960 -0.000 0.000 0.282 148 G HA3 0.322 4.282 3.960 -0.000 0.000 0.282 148 G C -0.623 174.236 174.900 -0.068 0.000 1.262 148 G CA -0.557 44.495 45.100 -0.080 0.000 1.473 148 G HN 0.474 nan 8.290 nan 0.000 0.624 149 L N 2.553 123.742 121.223 -0.057 0.000 2.272 149 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 149 L C 0.066 176.910 176.870 -0.043 0.000 1.045 149 L CA -0.988 53.820 54.840 -0.054 0.000 0.842 149 L CB 1.317 43.342 42.059 -0.057 0.000 1.224 149 L HN 0.116 nan 8.230 nan 0.000 0.430 150 V N 3.842 123.732 119.914 -0.041 0.000 2.555 150 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 150 V C -2.475 173.596 176.094 -0.038 0.000 1.038 150 V CA -2.131 60.148 62.300 -0.035 0.000 0.887 150 V CB 1.218 33.020 31.823 -0.034 0.000 0.991 150 V HN 0.593 nan 8.190 nan 0.000 0.434 151 P HA 0.372 nan 4.420 nan 0.000 0.272 151 P C -2.777 174.504 177.300 -0.032 0.000 1.223 151 P CA -1.391 61.694 63.100 -0.025 0.000 0.784 151 P CB -0.326 31.368 31.700 -0.010 0.000 0.923 152 P HA 0.080 nan 4.420 nan 0.000 0.268 152 P C 0.942 178.235 177.300 -0.011 0.000 1.205 152 P CA 1.149 64.219 63.100 -0.051 0.000 0.771 152 P CB 0.110 31.804 31.700 -0.010 0.000 0.858 153 G N 1.219 110.015 108.800 -0.007 0.000 2.162 153 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 153 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 153 G C 0.353 175.278 174.900 0.041 0.000 0.976 153 G CA 0.437 45.560 45.100 0.039 0.000 0.655 153 G HN 0.802 nan 8.290 nan 0.000 0.533 154 S N -0.805 114.906 115.700 0.020 0.000 2.767 154 S HA 0.982 5.452 4.470 -0.000 0.000 0.300 154 S C 0.029 174.651 174.600 0.038 0.000 1.123 154 S CA 0.467 58.688 58.200 0.034 0.000 0.992 154 S CB 2.628 65.839 63.200 0.019 0.000 1.138 154 S HN 2.010 nan 8.310 nan 0.000 0.550 155 A N -0.401 122.460 122.820 0.069 0.000 2.594 155 A HA 0.841 5.160 4.320 -0.000 0.000 0.291 155 A C -1.240 176.373 177.584 0.048 0.000 1.105 155 A CA -0.713 51.377 52.037 0.088 0.000 0.694 155 A CB 1.574 20.706 19.000 0.219 0.000 1.291 155 A HN 1.721 nan 8.150 nan 0.000 0.410 156 V N 0.364 120.257 119.914 -0.035 0.000 2.668 156 V HA 0.746 4.866 4.120 -0.000 0.000 0.304 156 V C -0.246 175.618 176.094 -0.384 0.000 1.071 156 V CA 0.136 62.335 62.300 -0.169 0.000 0.894 156 V CB 1.416 33.169 31.823 -0.116 0.000 1.008 156 V HN 1.967 nan 8.190 nan 0.000 0.425 157 A N 6.287 128.672 122.820 -0.726 0.000 2.290 157 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 157 A C -0.382 176.896 177.584 -0.510 0.000 1.202 157 A CA -0.044 51.357 52.037 -1.060 0.000 0.837 157 A CB 1.321 19.172 19.000 -1.915 0.000 1.139 157 A HN 1.938 nan 8.150 nan 0.000 0.509 158 V N -0.159 119.552 119.914 -0.339 0.000 2.823 158 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 158 V C -0.666 175.404 176.094 -0.041 0.000 1.072 158 V CA -0.870 61.357 62.300 -0.121 0.000 0.937 158 V CB 2.013 33.849 31.823 0.023 0.000 1.013 158 V HN 0.727 nan 8.190 nan 0.000 0.430 159 D N 4.430 124.826 120.400 -0.007 0.000 2.517 159 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 159 D C -0.232 176.115 176.300 0.077 0.000 1.158 159 D CA -0.378 53.637 54.000 0.026 0.000 0.992 159 D CB 0.157 40.947 40.800 -0.017 0.000 1.058 159 D HN 0.745 nan 8.370 nan 0.000 0.516 160 W N 5.338 126.604 121.300 -0.057 0.000 2.216 160 W HA 0.227 4.887 4.660 0.000 0.000 0.326 160 W C -2.148 174.348 176.519 -0.038 0.000 1.319 160 W CA -1.666 55.654 57.345 -0.041 0.000 1.213 160 W CB 1.361 30.800 29.460 -0.035 0.000 1.171 160 W HN 0.323 nan 8.180 nan 0.000 0.557 161 P HA 0.292 nan 4.420 nan 0.000 0.239 161 P C 0.142 177.055 177.300 -0.646 0.000 1.880 161 P CA -0.035 62.210 63.100 -1.425 0.000 1.088 161 P CB 0.406 30.908 31.700 -1.997 0.000 1.721 162 R N 0.865 121.173 120.500 -0.321 0.000 2.084 162 R HA 0.242 4.582 4.340 -0.000 0.000 0.209 162 R C 0.937 177.161 176.300 -0.126 0.000 1.173 162 R CA 0.692 56.672 56.100 -0.201 0.000 1.053 162 R CB 0.317 30.533 30.300 -0.139 0.000 0.948 162 R HN 0.278 nan 8.270 nan 0.000 0.460 163 R N -1.049 119.406 120.500 -0.075 0.000 2.747 163 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 163 R C -1.269 175.011 176.300 -0.032 0.000 1.032 163 R CA -0.883 55.188 56.100 -0.048 0.000 0.896 163 R CB 1.090 31.359 30.300 -0.053 0.000 1.253 163 R HN -0.200 nan 8.270 nan 0.000 0.461 164 V N 2.377 122.267 119.914 -0.040 0.000 2.614 164 V HA 0.110 4.230 4.120 -0.000 0.000 0.291 164 V C 1.252 177.293 176.094 -0.088 0.000 1.049 164 V CA -0.176 62.084 62.300 -0.066 0.000 1.038 164 V CB 1.115 32.900 31.823 -0.063 0.000 0.980 164 V HN 0.631 nan 8.190 nan 0.000 0.481 165 L N 4.793 125.932 121.223 -0.139 0.000 2.145 165 L HA 0.318 4.658 4.340 -0.000 0.000 0.201 165 L C 0.411 177.203 176.870 -0.130 0.000 1.075 165 L CA 0.913 55.672 54.840 -0.134 0.000 0.773 165 L CB 0.432 42.383 42.059 -0.180 0.000 0.936 165 L HN 0.500 nan 8.230 nan 0.000 0.451 166 V N -0.685 119.114 119.914 -0.192 0.000 3.177 166 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 166 V C -1.570 174.431 176.094 -0.155 0.000 1.465 166 V CA -0.734 61.487 62.300 -0.133 0.000 1.020 166 V CB 2.452 34.229 31.823 -0.076 0.000 1.152 166 V HN 0.134 nan 8.190 nan 0.000 0.448 167 R N 3.341 123.800 120.500 -0.068 0.000 2.445 167 R HA 0.703 5.043 4.340 -0.000 0.000 0.308 167 R C -1.302 175.013 176.300 0.024 0.000 0.961 167 R CA -0.688 55.388 56.100 -0.040 0.000 0.862 167 R CB 1.884 32.166 30.300 -0.029 0.000 1.144 167 R HN 0.487 nan 8.270 nan 0.000 0.447 168 L N 2.754 124.018 121.223 0.068 0.000 2.356 168 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 168 L C -1.018 175.899 176.870 0.078 0.000 1.029 168 L CA -0.171 54.738 54.840 0.116 0.000 0.897 168 L CB 1.268 43.468 42.059 0.235 0.000 1.256 168 L HN 0.752 nan 8.230 nan 0.000 0.444 169 A N 6.071 128.922 122.820 0.051 0.000 2.256 169 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 169 A C -0.578 177.028 177.584 0.037 0.000 1.318 169 A CA -0.517 51.541 52.037 0.036 0.000 0.894 169 A CB 0.312 19.324 19.000 0.019 0.000 1.165 169 A HN 0.692 nan 8.150 nan 0.000 0.525 170 L N 0.000 121.246 121.223 0.039 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.861 54.840 0.036 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502