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 2p75_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG AMPSLPAFSS 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 E N 4.657 124.898 120.200 0.068 0.000 2.366 2 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 2 E C -1.738 174.894 176.600 0.054 0.000 1.015 2 E CA 0.179 56.606 56.400 0.044 0.000 0.906 2 E CB 0.660 30.408 29.700 0.080 0.000 0.979 2 E HN 0.573 nan 8.360 nan 0.000 0.443 3 L N 4.988 126.194 121.223 -0.029 0.000 2.408 3 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 3 L C -1.183 175.606 176.870 -0.135 0.000 0.986 3 L CA -0.974 53.850 54.840 -0.027 0.000 0.820 3 L CB 1.402 43.402 42.059 -0.099 0.000 1.303 3 L HN 0.613 nan 8.230 nan 0.000 0.411 4 W N 3.940 125.175 121.300 -0.108 0.000 2.429 4 W HA 0.504 5.164 4.660 -0.000 0.000 0.314 4 W C -0.710 175.677 176.519 -0.219 0.000 1.062 4 W CA -0.394 56.861 57.345 -0.149 0.000 1.211 4 W CB 1.402 30.755 29.460 -0.179 0.000 1.305 4 W HN 0.076 nan 8.180 nan 0.000 0.476 5 L N 5.286 126.489 121.223 -0.032 0.000 2.280 5 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 5 L C -0.428 176.387 176.870 -0.093 0.000 1.023 5 L CA -0.870 53.910 54.840 -0.100 0.000 0.819 5 L CB 0.758 42.753 42.059 -0.108 0.000 1.212 5 L HN 0.094 nan 8.230 nan 0.000 0.420 6 V N 4.732 124.528 119.914 -0.197 0.000 2.417 6 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 6 V C 0.420 176.454 176.094 -0.101 0.000 1.024 6 V CA -0.873 61.317 62.300 -0.183 0.000 0.861 6 V CB 2.177 33.729 31.823 -0.451 0.000 0.985 6 V HN 0.674 nan 8.190 nan 0.000 0.436 7 R N 3.297 123.754 120.500 -0.071 0.000 2.265 7 R HA 0.340 4.680 4.340 -0.000 0.000 0.314 7 R C 0.213 176.439 176.300 -0.124 0.000 1.053 7 R CA -0.626 55.391 56.100 -0.139 0.000 0.931 7 R CB 0.538 30.745 30.300 -0.155 0.000 1.024 7 R HN 1.006 nan 8.270 nan 0.000 0.457 8 H N 1.740 120.796 119.070 -0.023 0.000 2.983 8 H HA 0.170 4.726 4.556 -0.000 0.000 0.361 8 H C 0.577 175.920 175.328 0.025 0.000 1.145 8 H CA 0.063 56.110 56.048 -0.001 0.000 1.404 8 H CB 0.222 29.930 29.762 -0.091 0.000 1.356 8 H HN 0.734 nan 8.280 nan 0.000 0.612 9 G N 0.597 109.533 108.800 0.227 0.000 2.699 9 G HA2 0.172 4.132 3.960 -0.000 0.000 0.246 9 G HA3 0.172 4.132 3.960 -0.000 0.000 0.246 9 G C -0.508 174.536 174.900 0.240 0.000 1.219 9 G CA -0.336 44.861 45.100 0.161 0.000 0.866 9 G HN 0.990 nan 8.290 nan 0.000 0.572 10 E N -1.269 119.016 120.200 0.142 0.000 2.404 10 E HA 0.427 4.777 4.350 -0.000 0.000 0.261 10 E C 0.352 177.029 176.600 0.130 0.000 1.074 10 E CA -0.215 56.273 56.400 0.147 0.000 0.917 10 E CB 0.672 30.428 29.700 0.094 0.000 0.965 10 E HN 0.503 nan 8.360 nan 0.000 0.433 11 T N -0.529 114.107 114.554 0.137 0.000 2.883 11 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 11 T C 1.039 175.797 174.700 0.097 0.000 1.041 11 T CA -0.985 61.157 62.100 0.070 0.000 1.007 11 T CB 0.598 69.479 68.868 0.022 0.000 1.220 11 T HN 0.491 nan 8.240 nan 0.000 0.552 12 L N -0.913 120.348 121.223 0.064 0.000 2.131 12 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 12 L C 2.174 179.227 176.870 0.305 0.000 1.092 12 L CA 1.193 56.117 54.840 0.140 0.000 0.759 12 L CB -0.378 41.748 42.059 0.112 0.000 0.903 12 L HN 0.664 nan 8.230 nan 0.000 0.435 13 W N 0.471 121.803 121.300 0.054 0.000 2.595 13 W HA -0.062 4.598 4.660 -0.000 0.000 0.257 13 W C 2.194 178.744 176.519 0.052 0.000 1.267 13 W CA 0.425 57.801 57.345 0.052 0.000 1.300 13 W CB -1.139 28.356 29.460 0.060 0.000 1.120 13 W HN 0.257 nan 8.180 nan 0.000 0.618 14 N N 0.229 119.095 118.700 0.277 0.000 2.171 14 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 14 N C 1.862 177.440 175.510 0.114 0.000 1.021 14 N CA 1.838 54.992 53.050 0.173 0.000 0.854 14 N CB -0.288 38.292 38.487 0.156 0.000 0.994 14 N HN 0.185 nan 8.380 nan 0.000 0.426 15 R N 0.650 121.222 120.500 0.120 0.000 2.240 15 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 15 R C 1.056 177.404 176.300 0.081 0.000 1.011 15 R CA 0.888 57.039 56.100 0.085 0.000 1.007 15 R CB 0.008 30.355 30.300 0.078 0.000 0.911 15 R HN 0.233 nan 8.270 nan 0.000 0.468 16 E N 0.648 120.913 120.200 0.108 0.000 2.442 16 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 16 E C 0.279 176.893 176.600 0.025 0.000 1.030 16 E CA 0.345 56.787 56.400 0.070 0.000 0.869 16 E CB 0.495 30.254 29.700 0.097 0.000 0.857 16 E HN 0.617 nan 8.360 nan 0.000 0.505 17 G N 2.290 111.113 108.800 0.038 0.000 2.256 17 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.272 17 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.272 17 G C -0.210 174.676 174.900 -0.024 0.000 1.076 17 G CA 0.177 45.288 45.100 0.020 0.000 0.882 17 G HN 0.103 nan 8.290 nan 0.000 0.497 18 R N -0.921 119.521 120.500 -0.096 0.000 2.664 18 R HA 0.605 4.945 4.340 -0.000 0.000 0.286 18 R C 0.751 176.935 176.300 -0.193 0.000 0.967 18 R CA -1.040 54.885 56.100 -0.291 0.000 0.933 18 R CB 1.306 31.115 30.300 -0.818 0.000 1.146 18 R HN 0.208 nan 8.270 nan 0.000 0.468 19 L N 3.425 124.464 121.223 -0.307 0.000 2.534 19 L HA 0.065 4.405 4.340 -0.000 0.000 0.271 19 L C -0.395 176.438 176.870 -0.060 0.000 1.178 19 L CA -0.027 54.556 54.840 -0.428 0.000 0.907 19 L CB 0.147 41.632 42.059 -0.956 0.000 1.164 19 L HN 0.302 nan 8.230 nan 0.000 0.482 20 L N 4.032 125.409 121.223 0.257 0.000 2.345 20 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 20 L C 0.185 177.441 176.870 0.644 0.000 0.999 20 L CA 0.298 55.493 54.840 0.592 0.000 0.849 20 L CB 1.248 43.642 42.059 0.560 0.000 1.220 20 L HN 0.541 nan 8.230 nan 0.000 0.422 21 G N 2.965 112.177 108.800 0.688 0.000 2.487 21 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 21 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 21 G C -0.140 175.052 174.900 0.486 0.000 1.988 21 G CA 0.074 45.483 45.100 0.516 0.000 0.724 21 G HN 0.575 nan 8.290 nan 0.000 0.755 22 W N 2.288 123.690 121.300 0.170 0.000 3.290 22 W HA 0.402 5.062 4.660 -0.000 0.000 0.287 22 W C 0.464 177.003 176.519 0.034 0.000 1.288 22 W CA -0.739 56.618 57.345 0.021 0.000 1.725 22 W CB -0.707 28.663 29.460 -0.151 0.000 1.103 22 W HN -0.053 nan 8.180 nan 0.000 0.670 23 T N 1.229 115.968 114.554 0.308 0.000 2.799 23 T HA -0.057 4.293 4.350 -0.000 0.000 0.296 23 T C -0.044 174.646 174.700 -0.016 0.000 0.947 23 T CA 0.137 62.313 62.100 0.127 0.000 1.141 23 T CB 0.644 69.564 68.868 0.087 0.000 0.891 23 T HN -0.176 nan 8.240 nan 0.000 0.533 24 D N 4.334 124.702 120.400 -0.053 0.000 2.688 24 D HA 0.165 4.805 4.640 -0.000 0.000 0.228 24 D C 0.107 176.315 176.300 -0.152 0.000 1.116 24 D CA -0.149 53.797 54.000 -0.091 0.000 1.023 24 D CB -0.431 40.324 40.800 -0.075 0.000 1.100 24 D HN 0.440 nan 8.370 nan 0.000 0.487 25 L N 2.372 123.462 121.223 -0.223 0.000 2.436 25 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 25 L C -1.643 175.116 176.870 -0.184 0.000 1.168 25 L CA -1.584 53.096 54.840 -0.266 0.000 0.815 25 L CB 0.684 42.498 42.059 -0.409 0.000 1.109 25 L HN 0.171 nan 8.230 nan 0.000 0.462 26 P HA 0.273 nan 4.420 nan 0.000 0.280 26 P C -0.796 176.451 177.300 -0.089 0.000 1.272 26 P CA -0.666 62.370 63.100 -0.108 0.000 0.819 26 P CB 1.174 32.824 31.700 -0.085 0.000 1.122 27 L N 0.448 121.634 121.223 -0.061 0.000 2.436 27 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 27 L C 1.654 178.516 176.870 -0.013 0.000 1.168 27 L CA -0.189 54.636 54.840 -0.024 0.000 0.815 27 L CB 0.315 42.368 42.059 -0.009 0.000 1.109 27 L HN 0.513 nan 8.230 nan 0.000 0.462 28 T N -1.364 113.196 114.554 0.010 0.000 2.824 28 T HA 0.374 4.724 4.350 -0.000 0.000 0.277 28 T C 1.103 175.810 174.700 0.012 0.000 0.975 28 T CA -0.150 61.958 62.100 0.013 0.000 0.966 28 T CB 1.361 70.246 68.868 0.029 0.000 1.054 28 T HN 0.624 nan 8.240 nan 0.000 0.533 29 A N 0.097 122.924 122.820 0.012 0.000 1.933 29 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 29 A C 2.245 179.839 177.584 0.016 0.000 1.175 29 A CA 1.978 54.021 52.037 0.010 0.000 0.628 29 A CB -1.209 17.796 19.000 0.009 0.000 0.814 29 A HN 0.938 nan 8.150 nan 0.000 0.444 30 E N 0.134 120.347 120.200 0.023 0.000 2.150 30 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 30 E C 1.959 178.579 176.600 0.034 0.000 0.985 30 E CA 1.347 57.763 56.400 0.027 0.000 0.814 30 E CB -0.796 28.923 29.700 0.031 0.000 0.752 30 E HN 0.403 nan 8.360 nan 0.000 0.466 31 G N 0.510 109.333 108.800 0.039 0.000 2.422 31 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 31 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 31 G C 1.401 176.326 174.900 0.041 0.000 1.146 31 G CA 0.732 45.863 45.100 0.052 0.000 0.769 31 G HN 0.319 nan 8.290 nan 0.000 0.547 32 E N 0.592 120.806 120.200 0.024 0.000 2.106 32 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 32 E C 2.929 179.540 176.600 0.017 0.000 0.984 32 E CA 0.681 57.089 56.400 0.013 0.000 0.806 32 E CB -0.141 29.560 29.700 0.001 0.000 0.750 32 E HN 0.413 nan 8.360 nan 0.000 0.458 33 A N 1.434 124.266 122.820 0.020 0.000 1.902 33 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 33 A C 2.076 179.677 177.584 0.028 0.000 1.181 33 A CA 1.333 53.382 52.037 0.020 0.000 0.623 33 A CB -0.422 18.589 19.000 0.019 0.000 0.818 33 A HN 0.160 nan 8.150 nan 0.000 0.443 34 Q N -0.653 119.169 119.800 0.036 0.000 2.084 34 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 34 Q C 2.430 178.464 176.000 0.058 0.000 0.978 34 Q CA 1.466 57.296 55.803 0.046 0.000 0.844 34 Q CB -0.392 28.376 28.738 0.051 0.000 0.898 34 Q HN 0.692 nan 8.270 nan 0.000 0.426 35 A N 1.166 124.021 122.820 0.058 0.000 1.902 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 35 A C 1.977 179.597 177.584 0.060 0.000 1.181 35 A CA 1.306 53.385 52.037 0.070 0.000 0.623 35 A CB -0.398 18.627 19.000 0.042 0.000 0.818 35 A HN 0.211 nan 8.150 nan 0.000 0.443 36 R N -0.749 119.772 120.500 0.035 0.000 2.096 36 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 36 R C 2.287 178.605 176.300 0.030 0.000 1.127 36 R CA 1.329 57.443 56.100 0.023 0.000 0.968 36 R CB -0.294 30.011 30.300 0.010 0.000 0.861 36 R HN 0.471 nan 8.270 nan 0.000 0.440 37 R N 0.540 121.062 120.500 0.035 0.000 2.193 37 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 37 R C 2.084 178.410 176.300 0.044 0.000 1.110 37 R CA 0.794 56.914 56.100 0.034 0.000 0.988 37 R CB -0.158 30.163 30.300 0.034 0.000 0.871 37 R HN 0.246 nan 8.270 nan 0.000 0.458 38 L N 0.581 121.845 121.223 0.068 0.000 2.313 38 L HA -0.030 4.310 4.340 -0.000 0.000 0.214 38 L C 1.043 177.966 176.870 0.088 0.000 1.119 38 L CA 0.449 55.342 54.840 0.089 0.000 0.809 38 L CB -0.191 41.960 42.059 0.153 0.000 0.933 38 L HN 0.025 nan 8.230 nan 0.000 0.449 39 K N 0.320 120.761 120.400 0.070 0.000 2.489 39 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 39 K C 1.183 177.779 176.600 -0.008 0.000 1.000 39 K CA 0.951 57.256 56.287 0.029 0.000 1.012 39 K CB 0.335 32.830 32.500 -0.008 0.000 0.903 39 K HN 0.212 nan 8.250 nan 0.000 0.485 40 G N 2.408 111.182 108.800 -0.043 0.000 2.267 40 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 40 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 40 G C 0.924 175.792 174.900 -0.052 0.000 0.998 40 G CA 0.631 45.698 45.100 -0.056 0.000 0.620 40 G HN 0.783 nan 8.290 nan 0.000 0.529 41 A N -0.253 122.540 122.820 -0.044 0.000 1.968 41 A HA 0.611 4.931 4.320 -0.000 0.000 0.217 41 A C 1.430 178.895 177.584 -0.199 0.000 1.169 41 A CA 1.648 53.640 52.037 -0.075 0.000 0.638 41 A CB -0.071 18.903 19.000 -0.043 0.000 0.812 41 A HN 0.585 nan 8.150 nan 0.000 0.446 42 M N 0.533 119.978 119.600 -0.260 0.000 2.537 42 M HA 0.361 4.841 4.480 -0.000 0.000 0.324 42 M C -2.368 173.774 176.300 -0.264 0.000 1.187 42 M CA -2.174 52.793 55.300 -0.555 0.000 0.993 42 M CB 1.375 33.487 32.600 -0.813 0.000 1.666 42 M HN 0.001 nan 8.290 nan 0.000 0.461 43 P HA 0.020 nan 4.420 nan 0.000 0.272 43 P C -0.552 176.776 177.300 0.047 0.000 1.223 43 P CA -0.142 62.919 63.100 -0.064 0.000 0.784 43 P CB 0.687 32.395 31.700 0.014 0.000 0.923 44 S N 2.048 117.777 115.700 0.049 0.000 4.183 44 S HA 0.208 4.678 4.470 -0.000 0.000 0.195 44 S C 0.512 175.213 174.600 0.169 0.000 1.421 44 S CA -0.590 57.671 58.200 0.101 0.000 0.920 44 S CB -1.618 61.544 63.200 -0.063 0.000 1.525 44 S HN 0.229 nan 8.310 nan 0.000 0.447 45 L N 2.428 123.788 121.223 0.228 0.000 2.468 45 L HA 0.454 4.794 4.340 -0.000 0.000 0.254 45 L C -1.988 175.005 176.870 0.205 0.000 1.171 45 L CA -2.572 52.378 54.840 0.183 0.000 0.809 45 L CB -0.259 41.908 42.059 0.180 0.000 1.155 45 L HN 0.187 nan 8.230 nan 0.000 0.473 46 P HA 0.052 nan 4.420 nan 0.000 0.265 46 P C -1.074 176.268 177.300 0.071 0.000 1.193 46 P CA 0.133 63.286 63.100 0.088 0.000 0.765 46 P CB 0.621 32.389 31.700 0.113 0.000 0.823 47 A N 3.298 126.089 122.820 -0.048 0.000 2.324 47 A HA 0.787 5.107 4.320 -0.000 0.000 0.330 47 A C -0.994 176.418 177.584 -0.286 0.000 1.165 47 A CA -0.320 51.703 52.037 -0.024 0.000 0.813 47 A CB 0.421 19.511 19.000 0.150 0.000 1.197 47 A HN 0.393 nan 8.150 nan 0.000 0.484 48 F N 0.182 120.233 119.950 0.169 0.000 2.603 48 F HA 0.762 5.289 4.527 -0.000 0.000 0.317 48 F C 0.472 176.384 175.800 0.187 0.000 1.066 48 F CA -0.277 57.850 58.000 0.212 0.000 0.941 48 F CB 2.600 41.754 39.000 0.257 0.000 1.291 48 F HN 0.593 nan 8.300 nan 0.000 0.472 49 S N 0.311 116.211 115.700 0.333 0.000 2.550 49 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 49 S C -0.979 173.693 174.600 0.120 0.000 1.145 49 S CA -0.650 57.678 58.200 0.213 0.000 0.852 49 S CB 1.531 64.827 63.200 0.161 0.000 1.119 49 S HN 0.828 nan 8.310 nan 0.000 0.465 50 S N 1.271 117.020 115.700 0.082 0.000 2.568 50 S HA 0.111 4.581 4.470 -0.000 0.000 0.282 50 S C 1.000 175.618 174.600 0.031 0.000 1.338 50 S CA 0.517 58.758 58.200 0.069 0.000 1.045 50 S CB 0.267 63.610 63.200 0.238 0.000 0.873 50 S HN 0.779 nan 8.310 nan 0.000 0.516 51 D N 3.361 123.742 120.400 -0.031 0.000 2.349 51 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 51 D C 0.605 176.859 176.300 -0.077 0.000 1.029 51 D CA 0.104 54.064 54.000 -0.067 0.000 0.879 51 D CB -0.386 40.346 40.800 -0.113 0.000 0.906 51 D HN 0.468 nan 8.370 nan 0.000 0.528 52 L N 0.864 122.057 121.223 -0.050 0.000 2.456 52 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 52 L C 1.799 178.633 176.870 -0.059 0.000 1.189 52 L CA -0.746 54.062 54.840 -0.053 0.000 0.846 52 L CB 0.866 42.935 42.059 0.016 0.000 1.111 52 L HN -0.071 nan 8.230 nan 0.000 0.475 53 L N 3.931 125.105 121.223 -0.082 0.000 2.010 53 L HA -0.271 4.069 4.340 -0.000 0.000 0.219 53 L C 2.849 179.654 176.870 -0.109 0.000 1.077 53 L CA 2.136 56.921 54.840 -0.092 0.000 0.773 53 L CB -0.600 41.403 42.059 -0.093 0.000 0.892 53 L HN 0.773 nan 8.230 nan 0.000 0.436 54 R N -0.530 119.880 120.500 -0.152 0.000 2.127 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 54 R C 1.984 178.190 176.300 -0.158 0.000 1.134 54 R CA 1.470 57.446 56.100 -0.207 0.000 0.975 54 R CB -1.037 29.004 30.300 -0.431 0.000 0.865 54 R HN 0.450 nan 8.270 nan 0.000 0.447 55 A N 1.700 124.433 122.820 -0.145 0.000 1.874 55 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 55 A C 2.249 179.787 177.584 -0.077 0.000 1.189 55 A CA 0.726 52.724 52.037 -0.065 0.000 0.615 55 A CB -0.302 18.657 19.000 -0.068 0.000 0.830 55 A HN 0.277 nan 8.150 nan 0.000 0.443 56 R N -0.882 119.565 120.500 -0.088 0.000 2.083 56 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 56 R C 2.437 178.644 176.300 -0.155 0.000 1.137 56 R CA 1.763 57.793 56.100 -0.116 0.000 0.951 56 R CB -0.294 29.953 30.300 -0.087 0.000 0.851 56 R HN 0.414 nan 8.270 nan 0.000 0.434 57 R N 0.550 120.977 120.500 -0.121 0.000 2.096 57 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 57 R C 1.943 178.166 176.300 -0.129 0.000 1.127 57 R CA 1.945 57.979 56.100 -0.110 0.000 0.968 57 R CB -0.678 29.574 30.300 -0.080 0.000 0.861 57 R HN 0.107 nan 8.270 nan 0.000 0.440 58 T N 0.152 114.630 114.554 -0.127 0.000 2.777 58 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 58 T C 1.752 176.225 174.700 -0.378 0.000 1.040 58 T CA 1.430 63.465 62.100 -0.109 0.000 1.141 58 T CB -0.457 68.444 68.868 0.055 0.000 0.868 58 T HN 0.424 nan 8.240 nan 0.000 0.444 59 A N 1.396 123.749 122.820 -0.779 0.000 1.877 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 59 A C 2.214 179.490 177.584 -0.514 0.000 1.186 59 A CA 2.014 53.196 52.037 -1.426 0.000 0.620 59 A CB -0.666 17.642 19.000 -1.154 0.000 0.822 59 A HN 0.635 nan 8.150 nan 0.000 0.443 60 E N -0.086 119.938 120.200 -0.294 0.000 2.038 60 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 60 E C 1.877 178.415 176.600 -0.104 0.000 1.000 60 E CA 1.335 57.645 56.400 -0.149 0.000 0.803 60 E CB -0.244 29.386 29.700 -0.117 0.000 0.750 60 E HN 0.612 nan 8.360 nan 0.000 0.448 61 L N 0.212 121.377 121.223 -0.097 0.000 2.275 61 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 61 L C 2.356 179.217 176.870 -0.015 0.000 1.119 61 L CA 0.680 55.491 54.840 -0.050 0.000 0.790 61 L CB -0.209 41.829 42.059 -0.034 0.000 0.919 61 L HN 0.201 nan 8.230 nan 0.000 0.443 62 A N -0.311 122.515 122.820 0.009 0.000 2.238 62 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 62 A C 1.585 179.247 177.584 0.130 0.000 1.177 62 A CA 0.691 52.820 52.037 0.153 0.000 0.804 62 A CB -0.324 18.888 19.000 0.354 0.000 0.823 62 A HN 0.483 nan 8.150 nan 0.000 0.482 63 G N -1.889 106.905 108.800 -0.010 0.000 2.165 63 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 63 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 63 G C -0.254 174.408 174.900 -0.398 0.000 1.035 63 G CA 0.058 45.041 45.100 -0.196 0.000 0.744 63 G HN 0.321 nan 8.290 nan 0.000 0.501 64 F N -0.134 119.751 119.950 -0.109 0.000 2.593 64 F HA 0.731 5.258 4.527 -0.000 0.000 0.320 64 F C 0.584 176.312 175.800 -0.119 0.000 1.060 64 F CA -0.914 57.037 58.000 -0.083 0.000 0.940 64 F CB 2.448 41.440 39.000 -0.013 0.000 1.268 64 F HN -0.027 nan 8.300 nan 0.000 0.475 65 S N 2.667 118.443 115.700 0.126 0.000 2.269 65 S HA 0.348 4.818 4.470 -0.000 0.000 0.194 65 S C -2.684 171.929 174.600 0.021 0.000 1.547 65 S CA -1.023 57.194 58.200 0.027 0.000 1.186 65 S CB 0.125 63.321 63.200 -0.007 0.000 1.069 65 S HN 0.240 nan 8.310 nan 0.000 0.473 66 P HA 0.332 nan 4.420 nan 0.000 0.278 66 P C -0.576 176.705 177.300 -0.031 0.000 1.238 66 P CA -0.627 62.472 63.100 -0.002 0.000 0.794 66 P CB 0.775 32.509 31.700 0.056 0.000 0.955 67 R N 1.588 122.033 120.500 -0.092 0.000 2.389 67 R HA 0.335 4.675 4.340 -0.000 0.000 0.295 67 R C 0.063 176.489 176.300 0.210 0.000 1.075 67 R CA -0.498 55.622 56.100 0.033 0.000 1.005 67 R CB 0.164 30.505 30.300 0.068 0.000 0.987 67 R HN 0.468 nan 8.270 nan 0.000 0.452 68 L N 4.326 125.576 121.223 0.045 0.000 2.305 68 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 68 L C -0.731 176.070 176.870 -0.115 0.000 1.085 68 L CA -0.245 54.607 54.840 0.020 0.000 0.813 68 L CB 0.340 42.361 42.059 -0.062 0.000 1.157 68 L HN 0.527 nan 8.230 nan 0.000 0.436 69 Y N 3.330 123.640 120.300 0.017 0.000 2.331 69 Y HA 0.278 4.828 4.550 0.000 0.000 0.326 69 Y C -1.841 173.975 175.900 -0.139 0.000 1.020 69 Y CA -1.532 56.546 58.100 -0.037 0.000 1.136 69 Y CB 1.885 40.309 38.460 -0.060 0.000 1.157 69 Y HN 0.406 nan 8.280 nan 0.000 0.444 70 P HA -0.082 nan 4.420 nan 0.000 0.226 70 P C 0.663 177.907 177.300 -0.093 0.000 1.153 70 P CA 1.143 64.167 63.100 -0.128 0.000 0.777 70 P CB 0.446 32.040 31.700 -0.177 0.000 0.794 71 E N -0.682 119.494 120.200 -0.040 0.000 2.333 71 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 71 E C 1.387 177.854 176.600 -0.222 0.000 1.007 71 E CA 0.731 57.083 56.400 -0.080 0.000 0.845 71 E CB -0.722 28.964 29.700 -0.023 0.000 0.766 71 E HN 0.288 nan 8.360 nan 0.000 0.507 72 L N 0.456 121.505 121.223 -0.290 0.000 2.591 72 L HA 0.120 4.460 4.340 -0.000 0.000 0.228 72 L C 0.638 177.532 176.870 0.040 0.000 1.133 72 L CA -0.144 54.547 54.840 -0.249 0.000 0.880 72 L CB 0.066 41.929 42.059 -0.327 0.000 1.033 72 L HN -0.037 nan 8.230 nan 0.000 0.450 73 R N 0.755 121.266 120.500 0.019 0.000 2.738 73 R HA 0.064 4.404 4.340 -0.000 0.000 0.268 73 R C 0.391 176.752 176.300 0.103 0.000 1.062 73 R CA -0.325 55.764 56.100 -0.019 0.000 1.158 73 R CB 0.594 30.768 30.300 -0.210 0.000 1.046 73 R HN -0.052 nan 8.270 nan 0.000 0.493 74 E N 1.644 121.672 120.200 -0.286 0.000 2.410 74 E HA 0.014 4.364 4.350 -0.000 0.000 0.255 74 E C -0.283 176.367 176.600 0.083 0.000 1.194 74 E CA -0.210 56.154 56.400 -0.061 0.000 0.955 74 E CB 0.482 30.061 29.700 -0.201 0.000 0.988 74 E HN 0.439 nan 8.360 nan 0.000 0.461 75 I N 2.192 122.516 120.570 -0.411 0.000 2.813 75 I HA -0.026 4.144 4.170 -0.000 0.000 0.287 75 I C -0.114 175.648 176.117 -0.592 0.000 1.196 75 I CA -0.133 60.819 61.300 -0.580 0.000 1.421 75 I CB 0.368 37.700 38.000 -1.114 0.000 1.365 75 I HN 0.612 nan 8.210 nan 0.000 0.591 76 H N 7.104 125.677 119.070 -0.829 0.000 2.800 76 H HA 0.176 4.732 4.556 -0.000 0.000 0.291 76 H C -0.159 174.763 175.328 -0.677 0.000 1.076 76 H CA -0.298 55.068 56.048 -1.136 0.000 1.452 76 H CB 0.394 29.067 29.762 -1.814 0.000 1.461 76 H HN 0.481 nan 8.280 nan 0.000 0.488 77 F N 3.501 123.257 119.950 -0.322 0.000 2.802 77 F HA 0.116 4.643 4.527 0.000 0.000 0.300 77 F C 2.096 177.602 175.800 -0.490 0.000 1.168 77 F CA 0.838 58.673 58.000 -0.274 0.000 1.433 77 F CB -0.395 38.570 39.000 -0.059 0.000 1.115 77 F HN 0.902 nan 8.300 nan 0.000 0.582 78 G N 1.139 109.426 108.800 -0.855 0.000 2.622 78 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.307 78 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.307 78 G C 1.423 176.193 174.900 -0.216 0.000 1.226 78 G CA 0.609 45.322 45.100 -0.645 0.000 0.997 78 G HN 0.548 nan 8.290 nan 0.000 0.551 79 A N -0.525 122.197 122.820 -0.164 0.000 2.125 79 A HA 0.326 4.646 4.320 -0.000 0.000 0.219 79 A C 2.440 179.968 177.584 -0.092 0.000 1.156 79 A CA 1.956 53.939 52.037 -0.090 0.000 0.671 79 A CB -0.312 18.636 19.000 -0.087 0.000 0.794 79 A HN 0.841 nan 8.150 nan 0.000 0.459 80 L N -0.076 121.076 121.223 -0.119 0.000 2.599 80 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 80 L C 0.157 176.970 176.870 -0.095 0.000 1.141 80 L CA -0.218 54.544 54.840 -0.131 0.000 0.877 80 L CB -0.291 41.671 42.059 -0.161 0.000 1.009 80 L HN 0.270 nan 8.230 nan 0.000 0.447 81 E N 1.150 121.378 120.200 0.046 0.000 2.529 81 E HA 0.014 4.364 4.350 -0.000 0.000 0.259 81 E C 1.178 177.755 176.600 -0.038 0.000 0.966 81 E CA 1.010 57.510 56.400 0.166 0.000 0.937 81 E CB 0.599 30.500 29.700 0.335 0.000 0.923 81 E HN 0.370 nan 8.360 nan 0.000 0.468 82 G N 2.272 110.842 108.800 -0.383 0.000 2.184 82 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 82 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 82 G C 0.497 174.980 174.900 -0.696 0.000 0.975 82 G CA 0.255 44.643 45.100 -1.187 0.000 0.642 82 G HN 0.806 nan 8.290 nan 0.000 0.536 83 A N 0.275 122.844 122.820 -0.419 0.000 2.440 83 A HA 0.652 4.972 4.320 -0.000 0.000 0.251 83 A C 0.777 178.196 177.584 -0.275 0.000 1.089 83 A CA -0.127 51.735 52.037 -0.292 0.000 0.779 83 A CB 0.312 19.178 19.000 -0.223 0.000 1.022 83 A HN 0.877 nan 8.150 nan 0.000 0.492 84 L N 3.264 124.362 121.223 -0.208 0.000 2.462 84 L HA -0.053 4.287 4.340 -0.000 0.000 0.272 84 L C 1.454 178.287 176.870 -0.063 0.000 1.166 84 L CA -0.140 54.621 54.840 -0.132 0.000 0.880 84 L CB 0.600 42.596 42.059 -0.105 0.000 1.142 84 L HN 1.042 nan 8.230 nan 0.000 0.473 85 W N 4.230 125.428 121.300 -0.170 0.000 2.363 85 W HA -0.205 4.455 4.660 0.000 0.000 0.296 85 W C 1.789 178.252 176.519 -0.093 0.000 1.212 85 W CA 1.890 59.152 57.345 -0.139 0.000 1.260 85 W CB 0.177 29.564 29.460 -0.122 0.000 1.131 85 W HN 0.880 nan 8.180 nan 0.000 0.530 86 E N 0.104 120.283 120.200 -0.035 0.000 2.097 86 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 86 E C 1.677 178.162 176.600 -0.192 0.000 1.000 86 E CA 2.598 58.935 56.400 -0.105 0.000 0.804 86 E CB -0.416 29.277 29.700 -0.010 0.000 0.740 86 E HN 0.199 nan 8.360 nan 0.000 0.454 87 T N -1.226 113.229 114.554 -0.164 0.000 3.186 87 T HA 0.273 4.623 4.350 -0.000 0.000 0.257 87 T C 0.774 175.372 174.700 -0.171 0.000 1.029 87 T CA -0.455 61.556 62.100 -0.148 0.000 0.916 87 T CB -0.074 68.735 68.868 -0.098 0.000 1.041 87 T HN 0.034 nan 8.240 nan 0.000 0.562 88 L N 2.680 123.746 121.223 -0.261 0.000 2.499 88 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 88 L C 0.637 177.403 176.870 -0.173 0.000 1.195 88 L CA -0.073 54.630 54.840 -0.227 0.000 0.882 88 L CB 0.416 42.239 42.059 -0.395 0.000 1.133 88 L HN 0.381 nan 8.230 nan 0.000 0.483 89 D N 5.992 126.370 120.400 -0.037 0.000 2.506 89 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 89 D C -1.708 174.521 176.300 -0.118 0.000 1.143 89 D CA -1.103 52.861 54.000 -0.061 0.000 0.871 89 D CB 1.593 42.375 40.800 -0.030 0.000 1.190 89 D HN 0.310 nan 8.370 nan 0.000 0.459 90 P HA -0.176 nan 4.420 nan 0.000 0.216 90 P C 1.270 178.488 177.300 -0.137 0.000 1.150 90 P CA 1.648 64.663 63.100 -0.142 0.000 0.843 90 P CB 0.009 31.640 31.700 -0.115 0.000 0.787 91 R N -1.826 118.562 120.500 -0.187 0.000 2.115 91 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 91 R C 1.653 177.862 176.300 -0.151 0.000 1.111 91 R CA 1.498 57.472 56.100 -0.210 0.000 0.976 91 R CB -1.332 28.768 30.300 -0.334 0.000 0.870 91 R HN 0.153 nan 8.270 nan 0.000 0.445 92 Y N 1.290 121.584 120.300 -0.009 0.000 2.243 92 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 92 Y C 2.398 178.244 175.900 -0.090 0.000 1.124 92 Y CA 0.781 58.912 58.100 0.052 0.000 1.159 92 Y CB -0.313 38.203 38.460 0.092 0.000 1.008 92 Y HN 0.025 nan 8.280 nan 0.000 0.527 93 K N 0.198 120.566 120.400 -0.054 0.000 2.026 93 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 93 K C 1.974 178.517 176.600 -0.095 0.000 1.048 93 K CA 1.575 57.713 56.287 -0.248 0.000 0.929 93 K CB 0.065 32.302 32.500 -0.439 0.000 0.713 93 K HN 0.138 nan 8.250 nan 0.000 0.439 94 E N 0.155 120.315 120.200 -0.066 0.000 2.047 94 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 94 E C 1.977 178.566 176.600 -0.017 0.000 0.987 94 E CA 1.165 57.550 56.400 -0.027 0.000 0.799 94 E CB -0.288 29.396 29.700 -0.027 0.000 0.752 94 E HN 0.387 nan 8.360 nan 0.000 0.449 95 A N 1.353 124.177 122.820 0.008 0.000 1.883 95 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 95 A C 2.409 179.917 177.584 -0.128 0.000 1.186 95 A CA 1.336 53.397 52.037 0.039 0.000 0.624 95 A CB -0.810 18.332 19.000 0.236 0.000 0.822 95 A HN 0.193 nan 8.150 nan 0.000 0.444 96 L N -0.901 120.166 121.223 -0.259 0.000 2.093 96 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 96 L C 2.421 178.967 176.870 -0.540 0.000 1.085 96 L CA 0.892 55.437 54.840 -0.492 0.000 0.755 96 L CB -0.386 41.465 42.059 -0.348 0.000 0.904 96 L HN 0.370 nan 8.230 nan 0.000 0.435 97 L N -0.968 120.138 121.223 -0.196 0.000 2.240 97 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 97 L C 2.448 179.348 176.870 0.050 0.000 1.106 97 L CA 0.768 55.580 54.840 -0.047 0.000 0.793 97 L CB -0.251 41.876 42.059 0.113 0.000 0.927 97 L HN 0.157 nan 8.230 nan 0.000 0.446 98 R N -0.866 119.633 120.500 -0.001 0.000 2.246 98 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 98 R C 0.102 176.563 176.300 0.268 0.000 0.984 98 R CA -0.022 56.163 56.100 0.142 0.000 1.015 98 R CB 0.149 30.500 30.300 0.085 0.000 0.930 98 R HN 0.025 nan 8.270 nan 0.000 0.475 99 F N 0.448 120.441 119.950 0.071 0.000 3.090 99 F HA -0.349 4.178 4.527 0.000 0.000 0.282 99 F C 0.948 176.804 175.800 0.093 0.000 0.923 99 F CA 0.719 58.771 58.000 0.087 0.000 0.977 99 F CB -1.683 37.367 39.000 0.085 0.000 0.954 99 F HN 0.225 nan 8.300 nan 0.000 0.695 100 Q N -0.597 119.314 119.800 0.185 0.000 2.423 100 Q HA 0.441 4.781 4.340 -0.000 0.000 0.231 100 Q C 1.287 177.373 176.000 0.143 0.000 0.894 100 Q CA 0.521 56.414 55.803 0.152 0.000 0.938 100 Q CB 1.342 30.149 28.738 0.114 0.000 1.079 100 Q HN 0.488 nan 8.270 nan 0.000 0.552 101 G N 0.539 109.430 108.800 0.152 0.000 2.616 101 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 101 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 101 G C -2.280 172.786 174.900 0.276 0.000 1.489 101 G CA -0.497 44.710 45.100 0.179 0.000 0.836 101 G HN 0.009 nan 8.290 nan 0.000 0.527 102 F N 1.630 121.619 119.950 0.065 0.000 2.651 102 F HA 0.623 5.150 4.527 -0.000 0.000 0.327 102 F C -2.006 173.848 175.800 0.089 0.000 1.133 102 F CA -0.903 57.144 58.000 0.078 0.000 1.076 102 F CB 1.925 40.941 39.000 0.026 0.000 1.315 102 F HN 0.656 nan 8.300 nan 0.000 0.499 103 H N 7.052 125.833 119.070 -0.483 0.000 2.852 103 H HA 0.400 4.956 4.556 0.000 0.000 0.274 103 H C -2.906 172.092 175.328 -0.550 0.000 1.321 103 H CA -1.904 53.844 56.048 -0.500 0.000 1.582 103 H CB 1.439 31.083 29.762 -0.196 0.000 1.699 103 H HN 0.409 nan 8.280 nan 0.000 0.546 104 P HA 0.163 nan 4.420 nan 0.000 0.271 104 P C -2.761 174.385 177.300 -0.257 0.000 1.216 104 P CA -1.326 61.467 63.100 -0.511 0.000 0.776 104 P CB 0.617 31.949 31.700 -0.614 0.000 0.881 105 P HA -0.035 nan 4.420 nan 0.000 0.263 105 P C 1.042 178.242 177.300 -0.167 0.000 1.195 105 P CA 1.077 64.086 63.100 -0.152 0.000 0.762 105 P CB -0.148 31.502 31.700 -0.083 0.000 0.799 106 G N 2.081 110.798 108.800 -0.139 0.000 2.168 106 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.263 106 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.263 106 G C 0.508 175.277 174.900 -0.218 0.000 0.977 106 G CA 0.149 45.179 45.100 -0.116 0.000 0.659 106 G HN 0.906 nan 8.290 nan 0.000 0.533 107 G N -1.054 107.576 108.800 -0.283 0.000 2.971 107 G HA2 0.653 4.613 3.960 -0.000 0.000 0.235 107 G HA3 0.653 4.613 3.960 -0.000 0.000 0.235 107 G C -0.513 174.221 174.900 -0.277 0.000 1.351 107 G CA 0.192 44.985 45.100 -0.511 0.000 1.039 107 G HN 0.486 nan 8.290 nan 0.000 0.563 108 E N -0.468 119.485 120.200 -0.413 0.000 2.191 108 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 108 E C 0.224 176.512 176.600 -0.521 0.000 0.948 108 E CA -0.594 55.585 56.400 -0.368 0.000 0.802 108 E CB 1.325 30.854 29.700 -0.286 0.000 1.137 108 E HN 0.518 nan 8.360 nan 0.000 0.397 109 S N 3.369 118.662 115.700 -0.677 0.000 2.617 109 S HA 0.052 4.522 4.470 -0.000 0.000 0.269 109 S C 1.062 175.589 174.600 -0.122 0.000 1.292 109 S CA -0.738 57.103 58.200 -0.597 0.000 1.010 109 S CB 1.238 64.060 63.200 -0.630 0.000 0.944 109 S HN 0.660 nan 8.310 nan 0.000 0.536 110 L N 2.279 123.531 121.223 0.048 0.000 2.079 110 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 110 L C 2.352 179.367 176.870 0.241 0.000 1.081 110 L CA 2.075 57.054 54.840 0.231 0.000 0.752 110 L CB -1.374 40.845 42.059 0.266 0.000 0.896 110 L HN 0.841 nan 8.230 nan 0.000 0.433 111 S N -0.042 115.737 115.700 0.132 0.000 2.368 111 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 111 S C 2.091 176.759 174.600 0.114 0.000 1.030 111 S CA 1.100 59.370 58.200 0.118 0.000 0.999 111 S CB -0.653 62.591 63.200 0.073 0.000 0.844 111 S HN 0.691 nan 8.310 nan 0.000 0.459 112 A N 1.025 123.891 122.820 0.076 0.000 1.930 112 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 112 A C 1.875 179.550 177.584 0.153 0.000 1.175 112 A CA 1.180 53.266 52.037 0.082 0.000 0.627 112 A CB -0.791 18.222 19.000 0.022 0.000 0.815 112 A HN 0.477 nan 8.150 nan 0.000 0.443 113 F N 0.869 120.842 119.950 0.038 0.000 2.069 113 F HA -0.220 4.307 4.527 0.000 0.000 0.298 113 F C 2.400 178.277 175.800 0.128 0.000 1.113 113 F CA 2.318 60.360 58.000 0.071 0.000 1.214 113 F CB -0.644 38.388 39.000 0.054 0.000 0.978 113 F HN 0.314 nan 8.300 nan 0.000 0.474 114 Q N -0.160 119.697 119.800 0.097 0.000 2.124 114 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 114 Q C 2.319 178.438 176.000 0.199 0.000 0.977 114 Q CA 1.605 57.499 55.803 0.152 0.000 0.850 114 Q CB -0.440 28.477 28.738 0.298 0.000 0.901 114 Q HN 0.480 nan 8.270 nan 0.000 0.429 115 E N 1.487 121.765 120.200 0.130 0.000 2.038 115 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 115 E C 1.969 178.622 176.600 0.088 0.000 1.000 115 E CA 1.724 58.195 56.400 0.117 0.000 0.803 115 E CB 0.020 29.774 29.700 0.090 0.000 0.750 115 E HN 0.443 nan 8.360 nan 0.000 0.448 116 R N -0.121 120.401 120.500 0.037 0.000 2.090 116 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 116 R C 2.423 178.691 176.300 -0.055 0.000 1.110 116 R CA 1.312 57.424 56.100 0.020 0.000 0.973 116 R CB -0.698 29.629 30.300 0.044 0.000 0.869 116 R HN -0.012 nan 8.270 nan 0.000 0.440 117 V N 0.998 120.772 119.914 -0.234 0.000 2.307 117 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 117 V C 2.044 177.912 176.094 -0.376 0.000 1.045 117 V CA 1.718 63.766 62.300 -0.420 0.000 1.024 117 V CB -0.568 30.764 31.823 -0.819 0.000 0.651 117 V HN 0.176 nan 8.190 nan 0.000 0.449 118 F N -0.149 119.743 119.950 -0.096 0.000 2.325 118 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 118 F C 2.526 178.322 175.800 -0.005 0.000 1.090 118 F CA 1.255 59.240 58.000 -0.025 0.000 1.392 118 F CB -0.377 38.642 39.000 0.032 0.000 1.053 118 F HN -0.050 nan 8.300 nan 0.000 0.521 119 R N -0.117 120.462 120.500 0.132 0.000 2.075 119 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 119 R C 2.315 178.612 176.300 -0.004 0.000 1.126 119 R CA 1.467 57.612 56.100 0.075 0.000 0.963 119 R CB -0.742 29.604 30.300 0.075 0.000 0.858 119 R HN 0.325 nan 8.270 nan 0.000 0.435 120 F N 1.461 121.316 119.950 -0.157 0.000 2.102 120 F HA -0.167 4.360 4.527 0.000 0.000 0.298 120 F C 1.929 177.527 175.800 -0.336 0.000 1.105 120 F CA 1.455 59.293 58.000 -0.270 0.000 1.239 120 F CB -0.308 38.501 39.000 -0.318 0.000 0.991 120 F HN -0.041 nan 8.300 nan 0.000 0.474 121 L N 0.122 121.166 121.223 -0.298 0.000 2.046 121 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 121 L C 2.320 179.004 176.870 -0.311 0.000 1.077 121 L CA 1.798 56.355 54.840 -0.472 0.000 0.747 121 L CB -0.822 40.870 42.059 -0.611 0.000 0.896 121 L HN 0.188 nan 8.230 nan 0.000 0.432 122 E N -0.203 119.948 120.200 -0.082 0.000 2.268 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 122 E C 2.068 178.609 176.600 -0.099 0.000 0.995 122 E CA 0.785 57.202 56.400 0.029 0.000 0.836 122 E CB -0.146 29.611 29.700 0.096 0.000 0.763 122 E HN 0.549 nan 8.360 nan 0.000 0.491 123 G N 0.649 109.300 108.800 -0.250 0.000 2.777 123 G HA2 0.017 3.977 3.960 -0.000 0.000 0.211 123 G HA3 0.017 3.977 3.960 -0.000 0.000 0.211 123 G C 0.610 175.287 174.900 -0.370 0.000 1.149 123 G CA -0.300 44.632 45.100 -0.280 0.000 0.785 123 G HN 0.024 nan 8.290 nan 0.000 0.536 124 L N 0.437 121.361 121.223 -0.498 0.000 2.490 124 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 124 L C 1.085 177.827 176.870 -0.214 0.000 1.201 124 L CA 0.177 54.734 54.840 -0.472 0.000 0.869 124 L CB 0.999 42.746 42.059 -0.520 0.000 1.123 124 L HN 0.072 nan 8.230 nan 0.000 0.484 125 K N 2.383 122.698 120.400 -0.141 0.000 2.373 125 K HA 0.469 4.789 4.320 -0.000 0.000 0.202 125 K C -0.193 176.403 176.600 -0.006 0.000 1.025 125 K CA -0.078 56.179 56.287 -0.051 0.000 1.115 125 K CB 0.890 33.375 32.500 -0.026 0.000 0.858 125 K HN 0.692 nan 8.250 nan 0.000 0.525 126 A N 0.990 123.810 122.820 -0.001 0.000 2.586 126 A HA 0.464 4.784 4.320 -0.000 0.000 0.291 126 A C -3.002 174.616 177.584 0.057 0.000 1.062 126 A CA -1.338 50.725 52.037 0.043 0.000 0.666 126 A CB 0.564 19.607 19.000 0.072 0.000 1.281 126 A HN -0.161 nan 8.150 nan 0.000 0.421 127 P HA 0.444 nan 4.420 nan 0.000 0.268 127 P C -0.261 177.127 177.300 0.147 0.000 1.208 127 P CA 0.784 63.947 63.100 0.105 0.000 0.777 127 P CB 0.804 32.578 31.700 0.122 0.000 0.875 128 A N 1.409 124.326 122.820 0.160 0.000 2.610 128 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 128 A C -1.526 176.167 177.584 0.182 0.000 1.086 128 A CA -0.499 51.670 52.037 0.220 0.000 0.677 128 A CB 1.013 20.200 19.000 0.312 0.000 1.278 128 A HN 0.255 nan 8.150 nan 0.000 0.414 129 V N 1.362 121.344 119.914 0.112 0.000 2.384 129 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 129 V C -0.634 175.381 176.094 -0.131 0.000 1.020 129 V CA -0.210 62.023 62.300 -0.113 0.000 0.850 129 V CB 1.049 32.582 31.823 -0.483 0.000 0.987 129 V HN 0.630 nan 8.190 nan 0.000 0.436 130 L N 5.426 126.529 121.223 -0.200 0.000 2.294 130 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 130 L C -0.918 175.760 176.870 -0.321 0.000 1.015 130 L CA -0.276 54.492 54.840 -0.120 0.000 0.831 130 L CB 1.182 43.207 42.059 -0.057 0.000 1.217 130 L HN 0.434 nan 8.230 nan 0.000 0.420 131 F N 2.079 121.996 119.950 -0.055 0.000 2.421 131 F HA 0.482 5.009 4.527 0.000 0.000 0.358 131 F C 0.821 176.574 175.800 -0.078 0.000 1.115 131 F CA 0.186 58.140 58.000 -0.077 0.000 1.160 131 F CB 1.514 40.464 39.000 -0.083 0.000 1.123 131 F HN 0.491 nan 8.300 nan 0.000 0.508 132 T N 1.977 116.531 114.554 0.000 0.000 2.589 132 T HA 0.416 4.766 4.350 -0.000 0.000 0.261 132 T C -1.051 173.539 174.700 -0.184 0.000 0.936 132 T CA -0.473 61.604 62.100 -0.038 0.000 1.202 132 T CB 0.662 69.541 68.868 0.018 0.000 1.576 132 T HN 0.509 nan 8.240 nan 0.000 0.464 133 H N -1.155 117.996 119.070 0.134 0.000 2.771 133 H HA 0.405 4.961 4.556 -0.000 0.000 0.367 133 H C 1.314 176.680 175.328 0.064 0.000 1.172 133 H CA -0.222 55.913 56.048 0.145 0.000 1.186 133 H CB 1.560 31.475 29.762 0.255 0.000 1.790 133 H HN 0.831 nan 8.280 nan 0.000 0.556 134 G N 0.407 109.291 108.800 0.141 0.000 2.469 134 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 134 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 134 G C 1.602 176.590 174.900 0.146 0.000 1.150 134 G CA 0.951 46.103 45.100 0.087 0.000 0.763 134 G HN 0.676 nan 8.290 nan 0.000 0.561 135 G N -0.004 108.919 108.800 0.205 0.000 2.432 135 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 135 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 135 G C 1.724 176.858 174.900 0.390 0.000 1.135 135 G CA 1.175 46.413 45.100 0.231 0.000 0.767 135 G HN 0.360 nan 8.290 nan 0.000 0.550 136 V N 0.441 120.575 119.914 0.366 0.000 2.346 136 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 136 V C 2.977 179.107 176.094 0.060 0.000 1.037 136 V CA 1.215 63.644 62.300 0.215 0.000 1.029 136 V CB -0.247 31.649 31.823 0.123 0.000 0.663 136 V HN 0.231 nan 8.190 nan 0.000 0.454 137 V N 0.304 120.252 119.914 0.057 0.000 2.332 137 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 137 V C 2.563 178.677 176.094 0.032 0.000 1.055 137 V CA 2.535 64.838 62.300 0.005 0.000 1.038 137 V CB -0.820 31.002 31.823 -0.002 0.000 0.651 137 V HN 0.489 nan 8.190 nan 0.000 0.450 138 R N 0.164 120.713 120.500 0.081 0.000 2.096 138 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 138 R C 2.296 178.657 176.300 0.102 0.000 1.127 138 R CA 1.549 57.699 56.100 0.084 0.000 0.968 138 R CB -0.474 29.904 30.300 0.131 0.000 0.861 138 R HN 0.495 nan 8.270 nan 0.000 0.440 139 A N 0.038 122.959 122.820 0.168 0.000 1.908 139 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 139 A C 2.227 179.935 177.584 0.207 0.000 1.181 139 A CA 1.679 53.848 52.037 0.220 0.000 0.627 139 A CB -0.532 18.578 19.000 0.183 0.000 0.818 139 A HN 0.229 nan 8.150 nan 0.000 0.445 140 V N -0.020 119.933 119.914 0.065 0.000 2.307 140 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 140 V C 2.565 178.770 176.094 0.185 0.000 1.045 140 V CA 1.839 64.201 62.300 0.103 0.000 1.024 140 V CB -0.725 31.043 31.823 -0.092 0.000 0.651 140 V HN 0.565 nan 8.190 nan 0.000 0.449 141 L N -0.581 120.695 121.223 0.088 0.000 2.042 141 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 141 L C 2.770 179.671 176.870 0.052 0.000 1.076 141 L CA 1.763 56.638 54.840 0.057 0.000 0.749 141 L CB -0.542 41.525 42.059 0.014 0.000 0.893 141 L HN 0.223 nan 8.230 nan 0.000 0.432 142 R N -0.404 120.120 120.500 0.039 0.000 2.115 142 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 142 R C 2.335 178.661 176.300 0.045 0.000 1.111 142 R CA 1.066 57.160 56.100 -0.010 0.000 0.976 142 R CB -0.329 29.910 30.300 -0.101 0.000 0.870 142 R HN 0.338 nan 8.270 nan 0.000 0.445 143 A N 0.666 123.580 122.820 0.157 0.000 2.067 143 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 143 A C 1.674 179.301 177.584 0.072 0.000 1.158 143 A CA 0.937 53.073 52.037 0.165 0.000 0.661 143 A CB -0.138 19.122 19.000 0.435 0.000 0.801 143 A HN 0.197 nan 8.150 nan 0.000 0.452 144 L N -1.270 120.004 121.223 0.085 0.000 2.741 144 L HA 0.299 4.639 4.340 -0.000 0.000 0.237 144 L C 1.424 178.289 176.870 -0.009 0.000 1.178 144 L CA 0.381 55.232 54.840 0.019 0.000 0.973 144 L CB -0.137 41.955 42.059 0.056 0.000 1.255 144 L HN 0.507 nan 8.230 nan 0.000 0.498 145 G N -0.011 108.782 108.800 -0.013 0.000 2.143 145 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 145 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 145 G C 0.128 175.013 174.900 -0.025 0.000 0.981 145 G CA 0.165 45.250 45.100 -0.026 0.000 0.665 145 G HN 0.475 nan 8.290 nan 0.000 0.528 146 E N -0.872 119.315 120.200 -0.020 0.000 2.447 146 E HA 0.710 5.060 4.350 -0.000 0.000 0.251 146 E C -0.720 175.859 176.600 -0.037 0.000 0.910 146 E CA -0.860 55.526 56.400 -0.024 0.000 0.841 146 E CB 1.683 31.373 29.700 -0.017 0.000 1.403 146 E HN 0.095 nan 8.360 nan 0.000 0.400 147 D N -1.753 118.625 120.400 -0.036 0.000 2.779 147 D HA 0.536 5.176 4.640 -0.000 0.000 0.331 147 D C -1.504 174.780 176.300 -0.027 0.000 1.331 147 D CA 0.488 54.458 54.000 -0.050 0.000 0.866 147 D CB 1.912 42.666 40.800 -0.077 0.000 1.409 147 D HN 0.643 nan 8.370 nan 0.000 0.486 148 G N -0.117 108.671 108.800 -0.021 0.000 2.627 148 G HA2 0.261 4.221 3.960 -0.000 0.000 0.680 148 G HA3 0.261 4.221 3.960 -0.000 0.000 0.680 148 G C -1.724 173.176 174.900 0.001 0.000 1.341 148 G CA -0.461 44.635 45.100 -0.007 0.000 0.835 148 G HN 0.610 nan 8.290 nan 0.000 0.643 149 L N 3.715 124.936 121.223 -0.004 0.000 2.352 149 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 149 L C 1.162 178.022 176.870 -0.017 0.000 1.109 149 L CA -0.622 54.214 54.840 -0.007 0.000 0.952 149 L CB 0.596 42.636 42.059 -0.032 0.000 1.314 149 L HN 1.412 nan 8.230 nan 0.000 0.427 150 V N 3.950 123.857 119.914 -0.012 0.000 2.953 150 V HA 0.209 4.329 4.120 -0.000 0.000 0.304 150 V C -2.027 174.053 176.094 -0.024 0.000 1.138 150 V CA -1.091 61.199 62.300 -0.015 0.000 1.266 150 V CB -0.731 31.084 31.823 -0.014 0.000 0.923 150 V HN 0.662 nan 8.190 nan 0.000 0.505 151 P HA 0.325 nan 4.420 nan 0.000 0.272 151 P C -2.703 174.581 177.300 -0.028 0.000 1.223 151 P CA -1.454 61.636 63.100 -0.016 0.000 0.784 151 P CB -0.359 31.340 31.700 -0.002 0.000 0.923 152 P HA 0.049 nan 4.420 nan 0.000 0.265 152 P C 0.967 178.262 177.300 -0.007 0.000 1.193 152 P CA 1.255 64.325 63.100 -0.050 0.000 0.765 152 P CB 0.013 31.709 31.700 -0.007 0.000 0.823 153 G N 1.429 110.227 108.800 -0.003 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 0.328 175.254 174.900 0.044 0.000 0.976 153 G CA 0.405 45.531 45.100 0.044 0.000 0.655 153 G HN 0.808 nan 8.290 nan 0.000 0.533 154 S N -0.687 115.027 115.700 0.022 0.000 2.722 154 S HA 0.957 5.427 4.470 -0.000 0.000 0.292 154 S C 0.054 174.677 174.600 0.039 0.000 1.135 154 S CA 0.436 58.658 58.200 0.036 0.000 1.003 154 S CB 2.599 65.813 63.200 0.024 0.000 1.067 154 S HN 1.978 nan 8.310 nan 0.000 0.546 155 A N 0.123 122.990 122.820 0.079 0.000 2.556 155 A HA 0.818 5.138 4.320 -0.000 0.000 0.294 155 A C -0.684 176.965 177.584 0.109 0.000 1.091 155 A CA -0.548 51.557 52.037 0.114 0.000 0.704 155 A CB 1.500 20.636 19.000 0.226 0.000 1.300 155 A HN 1.985 nan 8.150 nan 0.000 0.406 156 V N -1.716 118.221 119.914 0.038 0.000 2.686 156 V HA 0.915 5.035 4.120 -0.000 0.000 0.306 156 V C -0.092 175.808 176.094 -0.324 0.000 1.065 156 V CA -0.323 61.913 62.300 -0.106 0.000 0.894 156 V CB 0.991 32.763 31.823 -0.085 0.000 1.004 156 V HN 1.982 nan 8.190 nan 0.000 0.424 157 A N 4.284 126.699 122.820 -0.675 0.000 2.305 157 A HA 0.976 5.296 4.320 -0.000 0.000 0.322 157 A C -0.129 177.141 177.584 -0.523 0.000 1.187 157 A CA -0.164 51.221 52.037 -1.087 0.000 0.825 157 A CB 1.481 19.317 19.000 -1.941 0.000 1.164 157 A HN 2.336 nan 8.150 nan 0.000 0.498 158 V N -0.489 119.204 119.914 -0.367 0.000 3.007 158 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 158 V C -0.919 175.136 176.094 -0.064 0.000 1.120 158 V CA -0.845 61.369 62.300 -0.143 0.000 0.980 158 V CB 2.099 33.920 31.823 -0.004 0.000 1.033 158 V HN 0.738 nan 8.190 nan 0.000 0.429 159 D N 3.980 124.369 120.400 -0.017 0.000 2.522 159 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 159 D C -0.230 176.118 176.300 0.081 0.000 1.149 159 D CA -0.403 53.608 54.000 0.019 0.000 0.981 159 D CB 0.197 40.984 40.800 -0.020 0.000 1.041 159 D HN 0.739 nan 8.370 nan 0.000 0.518 160 W N 5.371 126.630 121.300 -0.070 0.000 2.251 160 W HA 0.189 4.849 4.660 0.000 0.000 0.327 160 W C -2.082 174.413 176.519 -0.039 0.000 1.361 160 W CA -1.539 55.775 57.345 -0.051 0.000 1.234 160 W CB 1.333 30.759 29.460 -0.056 0.000 1.212 160 W HN 0.345 nan 8.180 nan 0.000 0.557 161 P HA 0.239 nan 4.420 nan 0.000 0.253 161 P C 0.231 177.177 177.300 -0.590 0.000 1.863 161 P CA -0.032 62.295 63.100 -1.288 0.000 1.145 161 P CB 0.383 31.014 31.700 -1.782 0.000 1.666 162 R N 1.014 121.340 120.500 -0.290 0.000 2.062 162 R HA 0.197 4.537 4.340 -0.000 0.000 0.218 162 R C 1.036 177.266 176.300 -0.118 0.000 1.161 162 R CA 0.740 56.731 56.100 -0.181 0.000 0.994 162 R CB 0.068 30.296 30.300 -0.120 0.000 0.888 162 R HN 0.278 nan 8.270 nan 0.000 0.442 163 R N -0.834 119.625 120.500 -0.069 0.000 2.728 163 R HA 0.363 4.703 4.340 -0.000 0.000 0.274 163 R C -1.286 174.996 176.300 -0.029 0.000 1.030 163 R CA -0.874 55.200 56.100 -0.044 0.000 0.876 163 R CB 1.079 31.350 30.300 -0.049 0.000 1.259 163 R HN -0.195 nan 8.270 nan 0.000 0.468 164 V N 2.339 122.233 119.914 -0.034 0.000 2.583 164 V HA 0.130 4.250 4.120 -0.000 0.000 0.287 164 V C 1.177 177.221 176.094 -0.083 0.000 1.051 164 V CA -0.215 62.050 62.300 -0.058 0.000 1.010 164 V CB 1.132 32.925 31.823 -0.049 0.000 0.988 164 V HN 0.636 nan 8.190 nan 0.000 0.478 165 L N 4.569 125.711 121.223 -0.136 0.000 2.269 165 L HA 0.375 4.715 4.340 -0.000 0.000 0.200 165 L C 0.381 177.175 176.870 -0.127 0.000 1.069 165 L CA 0.814 55.572 54.840 -0.138 0.000 0.804 165 L CB 0.546 42.489 42.059 -0.195 0.000 0.987 165 L HN 0.505 nan 8.230 nan 0.000 0.468 166 V N -0.633 119.175 119.914 -0.176 0.000 3.234 166 V HA 0.372 4.492 4.120 -0.000 0.000 0.280 166 V C -1.633 174.392 176.094 -0.116 0.000 1.580 166 V CA -0.762 61.472 62.300 -0.110 0.000 1.032 166 V CB 2.496 34.282 31.823 -0.060 0.000 1.203 166 V HN 0.131 nan 8.190 nan 0.000 0.459 167 R N 3.071 123.550 120.500 -0.034 0.000 2.637 167 R HA 0.756 5.096 4.340 -0.000 0.000 0.291 167 R C -1.654 174.682 176.300 0.061 0.000 0.963 167 R CA -0.845 55.254 56.100 -0.002 0.000 0.901 167 R CB 2.193 32.490 30.300 -0.005 0.000 1.160 167 R HN 0.487 nan 8.270 nan 0.000 0.457 168 L N 1.759 123.045 121.223 0.105 0.000 2.372 168 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 168 L C -1.310 175.613 176.870 0.087 0.000 0.989 168 L CA -0.179 54.736 54.840 0.126 0.000 0.841 168 L CB 1.727 43.916 42.059 0.216 0.000 1.225 168 L HN 0.804 nan 8.230 nan 0.000 0.414 169 A N 6.509 129.366 122.820 0.061 0.000 2.483 169 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 169 A C -0.647 176.962 177.584 0.041 0.000 1.291 169 A CA -0.509 51.555 52.037 0.045 0.000 0.774 169 A CB 0.213 19.232 19.000 0.031 0.000 1.134 169 A HN 0.698 nan 8.150 nan 0.000 0.471 170 L N 0.000 121.249 121.223 0.043 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.862 54.840 0.037 0.000 0.813 170 L CB 0.000 42.083 42.059 0.039 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502