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 2p6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TMWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 E N 4.600 124.867 120.200 0.112 0.000 2.351 2 E HA 0.413 4.760 4.350 -0.006 0.000 0.266 2 E C -1.794 174.906 176.600 0.167 0.000 1.031 2 E CA 0.165 56.639 56.400 0.124 0.000 0.911 2 E CB 0.608 30.408 29.700 0.167 0.000 0.986 2 E HN 0.567 nan 8.360 nan 0.000 0.446 3 L N 5.004 126.293 121.223 0.111 0.000 2.431 3 L HA 0.443 4.780 4.340 -0.006 0.000 0.266 3 L C -1.237 175.662 176.870 0.048 0.000 0.978 3 L CA -1.001 53.920 54.840 0.135 0.000 0.822 3 L CB 1.410 43.507 42.059 0.065 0.000 1.310 3 L HN 0.596 nan 8.230 nan 0.000 0.409 4 W N 4.004 125.270 121.300 -0.056 0.000 2.429 4 W HA 0.645 5.303 4.660 -0.002 0.000 0.314 4 W C -0.941 175.476 176.519 -0.171 0.000 1.062 4 W CA -0.308 56.974 57.345 -0.105 0.000 1.211 4 W CB 1.379 30.760 29.460 -0.131 0.000 1.305 4 W HN 0.121 nan 8.180 nan 0.000 0.476 5 L N 4.041 125.257 121.223 -0.011 0.000 2.322 5 L HA 0.638 4.974 4.340 -0.006 0.000 0.281 5 L C -0.322 176.485 176.870 -0.105 0.000 1.014 5 L CA -0.867 53.924 54.840 -0.081 0.000 0.815 5 L CB 1.449 43.466 42.059 -0.070 0.000 1.247 5 L HN 0.047 nan 8.230 nan 0.000 0.421 6 V N 3.002 122.797 119.914 -0.197 0.000 2.448 6 V HA 0.484 4.600 4.120 -0.006 0.000 0.295 6 V C 0.049 176.100 176.094 -0.071 0.000 1.025 6 V CA -0.784 61.420 62.300 -0.160 0.000 0.859 6 V CB 1.716 33.327 31.823 -0.353 0.000 0.988 6 V HN 0.689 nan 8.190 nan 0.000 0.431 7 R N 3.479 123.948 120.500 -0.053 0.000 2.234 7 R HA 0.329 4.666 4.340 -0.006 0.000 0.324 7 R C 0.222 176.464 176.300 -0.096 0.000 1.054 7 R CA -0.588 55.445 56.100 -0.112 0.000 0.912 7 R CB 0.470 30.694 30.300 -0.127 0.000 1.030 7 R HN 0.999 nan 8.270 nan 0.000 0.455 8 H N 1.920 120.985 119.070 -0.008 0.000 2.913 8 H HA 0.184 4.737 4.556 -0.006 0.000 0.365 8 H C 0.580 175.927 175.328 0.032 0.000 1.155 8 H CA 0.050 56.104 56.048 0.011 0.000 1.417 8 H CB 0.244 29.959 29.762 -0.079 0.000 1.386 8 H HN 0.734 nan 8.280 nan 0.000 0.614 9 G N 0.527 109.472 108.800 0.240 0.000 2.699 9 G HA2 0.168 4.124 3.960 -0.006 0.000 0.246 9 G HA3 0.168 4.124 3.960 -0.006 0.000 0.246 9 G C -0.483 174.564 174.900 0.244 0.000 1.219 9 G CA -0.312 44.890 45.100 0.170 0.000 0.866 9 G HN 0.992 nan 8.290 nan 0.000 0.572 10 E N -1.271 119.016 120.200 0.145 0.000 2.390 10 E HA 0.439 4.785 4.350 -0.006 0.000 0.261 10 E C 0.361 177.043 176.600 0.135 0.000 1.076 10 E CA -0.243 56.246 56.400 0.148 0.000 0.905 10 E CB 0.714 30.471 29.700 0.094 0.000 0.984 10 E HN 0.508 nan 8.360 nan 0.000 0.427 11 T N -0.355 114.287 114.554 0.145 0.000 2.883 11 T HA 0.261 4.607 4.350 -0.006 0.000 0.284 11 T C 1.068 175.835 174.700 0.111 0.000 1.041 11 T CA -1.028 61.123 62.100 0.086 0.000 1.007 11 T CB 1.040 69.940 68.868 0.053 0.000 1.220 11 T HN 0.419 nan 8.240 nan 0.000 0.552 12 M N -0.638 119.011 119.600 0.083 0.000 2.213 12 M HA 0.047 4.524 4.480 -0.006 0.000 0.263 12 M C 1.424 177.910 176.300 0.311 0.000 1.062 12 M CA 1.226 56.618 55.300 0.152 0.000 1.105 12 M CB -1.230 31.445 32.600 0.125 0.000 1.385 12 M HN 0.718 nan 8.290 nan 0.000 0.417 13 W N 0.769 122.103 121.300 0.058 0.000 2.825 13 W HA -0.016 4.641 4.660 -0.005 0.000 0.243 13 W C 2.146 178.696 176.519 0.053 0.000 1.293 13 W CA 0.301 57.680 57.345 0.056 0.000 1.403 13 W CB -1.463 28.036 29.460 0.066 0.000 1.134 13 W HN 0.440 nan 8.180 nan 0.000 0.666 14 N N 1.531 120.384 118.700 0.254 0.000 2.148 14 N HA -0.134 4.603 4.740 -0.006 0.000 0.186 14 N C 1.972 177.540 175.510 0.097 0.000 1.031 14 N CA 1.593 54.734 53.050 0.151 0.000 0.848 14 N CB -0.076 38.487 38.487 0.128 0.000 1.005 14 N HN 0.247 nan 8.380 nan 0.000 0.427 15 R N 0.518 121.079 120.500 0.101 0.000 2.148 15 R HA 0.019 4.355 4.340 -0.006 0.000 0.227 15 R C 1.189 177.527 176.300 0.064 0.000 1.103 15 R CA 1.175 57.317 56.100 0.070 0.000 0.983 15 R CB -0.286 30.055 30.300 0.069 0.000 0.874 15 R HN 0.288 nan 8.270 nan 0.000 0.451 16 E N 0.475 120.728 120.200 0.089 0.000 2.442 16 E HA 0.070 4.417 4.350 -0.006 0.000 0.195 16 E C 0.376 176.977 176.600 0.002 0.000 1.030 16 E CA 0.317 56.747 56.400 0.050 0.000 0.869 16 E CB 0.394 30.136 29.700 0.070 0.000 0.857 16 E HN 0.632 nan 8.360 nan 0.000 0.505 17 G N 2.321 111.132 108.800 0.018 0.000 2.272 17 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.280 17 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.280 17 G C -0.241 174.634 174.900 -0.042 0.000 1.067 17 G CA 0.220 45.321 45.100 0.002 0.000 0.902 17 G HN 0.102 nan 8.290 nan 0.000 0.500 18 R N -0.895 119.529 120.500 -0.126 0.000 2.589 18 R HA 0.565 4.902 4.340 -0.006 0.000 0.293 18 R C 0.758 176.940 176.300 -0.196 0.000 0.963 18 R CA -1.043 54.854 56.100 -0.337 0.000 0.905 18 R CB 1.304 31.031 30.300 -0.955 0.000 1.144 18 R HN 0.222 nan 8.270 nan 0.000 0.459 19 L N 3.760 124.808 121.223 -0.293 0.000 2.534 19 L HA 0.064 4.400 4.340 -0.006 0.000 0.271 19 L C -0.346 176.520 176.870 -0.006 0.000 1.178 19 L CA -0.026 54.575 54.840 -0.398 0.000 0.907 19 L CB 0.113 41.582 42.059 -0.984 0.000 1.164 19 L HN 0.302 nan 8.230 nan 0.000 0.482 20 L N 4.124 125.546 121.223 0.332 0.000 2.318 20 L HA 0.590 4.927 4.340 -0.006 0.000 0.277 20 L C 0.257 177.524 176.870 0.662 0.000 1.008 20 L CA 0.282 55.495 54.840 0.622 0.000 0.846 20 L CB 1.213 43.615 42.059 0.573 0.000 1.220 20 L HN 0.539 nan 8.230 nan 0.000 0.423 21 G N 3.053 112.258 108.800 0.674 0.000 2.583 21 G HA2 0.038 3.995 3.960 -0.006 0.000 0.214 21 G HA3 0.038 3.995 3.960 -0.006 0.000 0.214 21 G C -0.091 175.069 174.900 0.434 0.000 2.072 21 G CA 0.061 45.429 45.100 0.448 0.000 0.745 21 G HN 0.592 nan 8.290 nan 0.000 0.762 22 W N 2.205 123.557 121.300 0.087 0.000 3.290 22 W HA 0.380 5.037 4.660 -0.005 0.000 0.287 22 W C 0.552 177.068 176.519 -0.004 0.000 1.288 22 W CA -0.779 56.544 57.345 -0.035 0.000 1.725 22 W CB -0.952 28.400 29.460 -0.181 0.000 1.103 22 W HN -0.047 nan 8.180 nan 0.000 0.670 23 T N 1.401 116.118 114.554 0.272 0.000 2.853 23 T HA -0.067 4.280 4.350 -0.006 0.000 0.298 23 T C -0.150 174.541 174.700 -0.014 0.000 0.978 23 T CA 0.276 62.439 62.100 0.105 0.000 1.152 23 T CB 0.661 69.562 68.868 0.055 0.000 0.914 23 T HN -0.180 nan 8.240 nan 0.000 0.539 24 D N 4.285 124.651 120.400 -0.057 0.000 2.558 24 D HA 0.246 4.883 4.640 -0.006 0.000 0.221 24 D C -0.150 176.060 176.300 -0.150 0.000 1.143 24 D CA -0.147 53.799 54.000 -0.090 0.000 1.010 24 D CB -0.251 40.505 40.800 -0.074 0.000 1.068 24 D HN 0.393 nan 8.370 nan 0.000 0.511 25 L N 3.385 124.485 121.223 -0.204 0.000 2.379 25 L HA 0.540 4.876 4.340 -0.006 0.000 0.269 25 L C -1.775 174.994 176.870 -0.167 0.000 1.084 25 L CA -1.759 52.934 54.840 -0.245 0.000 0.802 25 L CB 1.432 43.260 42.059 -0.385 0.000 1.175 25 L HN 0.217 nan 8.230 nan 0.000 0.448 26 P HA 0.282 nan 4.420 nan 0.000 0.280 26 P C -0.880 176.375 177.300 -0.076 0.000 1.272 26 P CA -0.663 62.378 63.100 -0.099 0.000 0.819 26 P CB 1.227 32.880 31.700 -0.078 0.000 1.122 27 L N 0.541 121.732 121.223 -0.053 0.000 2.452 27 L HA 0.221 4.557 4.340 -0.006 0.000 0.267 27 L C 1.631 178.498 176.870 -0.005 0.000 1.188 27 L CA -0.145 54.686 54.840 -0.015 0.000 0.821 27 L CB 0.219 42.276 42.059 -0.003 0.000 1.102 27 L HN 0.518 nan 8.230 nan 0.000 0.470 28 T N -1.332 113.233 114.554 0.018 0.000 2.810 28 T HA 0.365 4.712 4.350 -0.006 0.000 0.277 28 T C 1.120 175.830 174.700 0.017 0.000 0.973 28 T CA -0.173 61.938 62.100 0.018 0.000 0.949 28 T CB 1.254 70.143 68.868 0.034 0.000 1.075 28 T HN 0.618 nan 8.240 nan 0.000 0.537 29 A N 0.028 122.857 122.820 0.016 0.000 1.902 29 A HA -0.063 4.254 4.320 -0.006 0.000 0.217 29 A C 2.250 179.846 177.584 0.020 0.000 1.181 29 A CA 1.995 54.041 52.037 0.014 0.000 0.623 29 A CB -1.207 17.800 19.000 0.012 0.000 0.818 29 A HN 0.948 nan 8.150 nan 0.000 0.443 30 E N 0.126 120.341 120.200 0.026 0.000 2.150 30 E HA -0.013 4.333 4.350 -0.006 0.000 0.193 30 E C 1.929 178.552 176.600 0.037 0.000 0.985 30 E CA 1.382 57.800 56.400 0.030 0.000 0.814 30 E CB -0.789 28.930 29.700 0.032 0.000 0.752 30 E HN 0.393 nan 8.360 nan 0.000 0.466 31 G N 0.392 109.218 108.800 0.043 0.000 2.422 31 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.218 31 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.218 31 G C 1.395 176.323 174.900 0.048 0.000 1.146 31 G CA 0.777 45.911 45.100 0.057 0.000 0.769 31 G HN 0.352 nan 8.290 nan 0.000 0.547 32 E N 0.454 120.672 120.200 0.030 0.000 2.152 32 E HA 0.054 4.400 4.350 -0.006 0.000 0.192 32 E C 2.893 179.508 176.600 0.025 0.000 0.983 32 E CA 0.558 56.970 56.400 0.021 0.000 0.818 32 E CB -0.098 29.606 29.700 0.007 0.000 0.758 32 E HN 0.413 nan 8.360 nan 0.000 0.467 33 A N 1.422 124.258 122.820 0.026 0.000 1.898 33 A HA -0.240 4.077 4.320 -0.006 0.000 0.216 33 A C 2.061 179.667 177.584 0.036 0.000 1.181 33 A CA 1.268 53.321 52.037 0.026 0.000 0.620 33 A CB -0.382 18.632 19.000 0.024 0.000 0.819 33 A HN 0.158 nan 8.150 nan 0.000 0.442 34 Q N -0.479 119.348 119.800 0.044 0.000 2.084 34 Q HA -0.110 4.227 4.340 -0.006 0.000 0.202 34 Q C 2.414 178.455 176.000 0.069 0.000 0.978 34 Q CA 1.438 57.273 55.803 0.054 0.000 0.844 34 Q CB -0.420 28.352 28.738 0.057 0.000 0.898 34 Q HN 0.678 nan 8.270 nan 0.000 0.426 35 A N 1.404 124.266 122.820 0.070 0.000 1.902 35 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 35 A C 2.014 179.643 177.584 0.076 0.000 1.181 35 A CA 1.283 53.371 52.037 0.084 0.000 0.623 35 A CB -0.395 18.639 19.000 0.057 0.000 0.818 35 A HN 0.204 nan 8.150 nan 0.000 0.443 36 R N -0.755 119.774 120.500 0.048 0.000 2.120 36 R HA -0.052 4.284 4.340 -0.006 0.000 0.234 36 R C 2.236 178.564 176.300 0.046 0.000 1.123 36 R CA 1.203 57.325 56.100 0.037 0.000 0.975 36 R CB -0.270 30.042 30.300 0.020 0.000 0.866 36 R HN 0.465 nan 8.270 nan 0.000 0.446 37 R N 0.523 121.054 120.500 0.052 0.000 2.237 37 R HA -0.039 4.298 4.340 -0.006 0.000 0.219 37 R C 1.999 178.341 176.300 0.071 0.000 1.080 37 R CA 0.764 56.895 56.100 0.052 0.000 0.995 37 R CB -0.129 30.200 30.300 0.049 0.000 0.875 37 R HN 0.243 nan 8.270 nan 0.000 0.462 38 L N 0.595 121.878 121.223 0.100 0.000 2.395 38 L HA -0.018 4.318 4.340 -0.006 0.000 0.218 38 L C 1.074 178.029 176.870 0.142 0.000 1.130 38 L CA 0.474 55.397 54.840 0.139 0.000 0.826 38 L CB -0.155 42.028 42.059 0.206 0.000 0.941 38 L HN 0.004 nan 8.230 nan 0.000 0.451 39 K N 0.679 121.140 120.400 0.103 0.000 2.436 39 K HA 0.163 4.480 4.320 -0.006 0.000 0.282 39 K C 0.994 177.608 176.600 0.023 0.000 1.044 39 K CA 0.867 57.188 56.287 0.057 0.000 1.028 39 K CB 0.235 32.742 32.500 0.011 0.000 0.919 39 K HN 0.214 nan 8.250 nan 0.000 0.474 40 G N 2.534 111.335 108.800 0.002 0.000 2.195 40 G HA2 -0.302 3.655 3.960 -0.006 0.000 0.246 40 G HA3 -0.302 3.655 3.960 -0.006 0.000 0.246 40 G C 0.539 175.439 174.900 0.001 0.000 0.984 40 G CA 0.237 45.328 45.100 -0.016 0.000 0.633 40 G HN 0.747 nan 8.290 nan 0.000 0.525 41 A N -0.476 122.362 122.820 0.031 0.000 2.343 41 A HA 0.773 5.089 4.320 -0.006 0.000 0.223 41 A C 0.807 178.387 177.584 -0.008 0.000 1.214 41 A CA 0.452 52.510 52.037 0.034 0.000 0.900 41 A CB 0.273 19.315 19.000 0.070 0.000 0.942 41 A HN 0.559 nan 8.150 nan 0.000 0.507 42 L N 1.336 122.549 121.223 -0.015 0.000 2.334 42 L HA 0.430 4.767 4.340 -0.006 0.000 0.273 42 L C -2.201 174.541 176.870 -0.214 0.000 1.013 42 L CA -2.317 52.424 54.840 -0.164 0.000 0.816 42 L CB 1.764 43.865 42.059 0.071 0.000 1.278 42 L HN 0.075 nan 8.230 nan 0.000 0.431 43 P HA 0.072 nan 4.420 nan 0.000 0.272 43 P C -0.545 176.707 177.300 -0.079 0.000 1.223 43 P CA -0.394 62.487 63.100 -0.365 0.000 0.784 43 P CB 0.884 32.213 31.700 -0.618 0.000 0.923 44 S N 1.686 117.357 115.700 -0.049 0.000 4.183 44 S HA 0.206 4.673 4.470 -0.006 0.000 0.195 44 S C 0.555 175.186 174.600 0.052 0.000 1.421 44 S CA -0.272 57.936 58.200 0.014 0.000 0.920 44 S CB -1.162 62.005 63.200 -0.056 0.000 1.525 44 S HN 0.272 nan 8.310 nan 0.000 0.447 45 L N 1.438 122.724 121.223 0.105 0.000 2.331 45 L HA 0.544 4.881 4.340 -0.006 0.000 0.268 45 L C -2.267 174.647 176.870 0.073 0.000 1.015 45 L CA -2.921 51.951 54.840 0.054 0.000 0.807 45 L CB 0.363 42.423 42.059 0.000 0.000 1.293 45 L HN 0.068 nan 8.230 nan 0.000 0.451 46 P HA 0.104 nan 4.420 nan 0.000 0.266 46 P C -1.221 175.908 177.300 -0.285 0.000 1.195 46 P CA 0.011 63.035 63.100 -0.127 0.000 0.768 46 P CB 0.648 32.281 31.700 -0.113 0.000 0.838 47 A N 2.900 125.495 122.820 -0.375 0.000 2.342 47 A HA 0.769 5.086 4.320 -0.006 0.000 0.323 47 A C -1.194 176.058 177.584 -0.553 0.000 1.125 47 A CA -0.347 51.488 52.037 -0.337 0.000 0.785 47 A CB 0.488 19.473 19.000 -0.025 0.000 1.221 47 A HN 0.350 nan 8.150 nan 0.000 0.463 48 F N 0.560 120.639 119.950 0.216 0.000 2.563 48 F HA 0.772 5.297 4.527 -0.004 0.000 0.316 48 F C 0.537 176.489 175.800 0.254 0.000 1.076 48 F CA -0.423 57.749 58.000 0.286 0.000 0.921 48 F CB 2.580 41.803 39.000 0.373 0.000 1.209 48 F HN 0.550 nan 8.300 nan 0.000 0.462 49 S N 0.594 116.532 115.700 0.396 0.000 2.564 49 S HA 0.552 5.019 4.470 -0.006 0.000 0.274 49 S C -0.792 173.904 174.600 0.160 0.000 1.124 49 S CA -0.619 57.738 58.200 0.262 0.000 0.869 49 S CB 1.594 64.909 63.200 0.193 0.000 1.105 49 S HN 0.789 nan 8.310 nan 0.000 0.472 50 S N 1.206 116.980 115.700 0.123 0.000 2.568 50 S HA 0.101 4.568 4.470 -0.006 0.000 0.282 50 S C 0.977 175.608 174.600 0.051 0.000 1.338 50 S CA 0.425 58.685 58.200 0.100 0.000 1.045 50 S CB 0.247 63.620 63.200 0.288 0.000 0.873 50 S HN 0.785 nan 8.310 nan 0.000 0.516 51 D N 3.367 123.757 120.400 -0.017 0.000 2.355 51 D HA -0.016 4.621 4.640 -0.006 0.000 0.218 51 D C 0.636 176.898 176.300 -0.064 0.000 1.004 51 D CA 0.123 54.089 54.000 -0.056 0.000 0.880 51 D CB -0.432 40.306 40.800 -0.104 0.000 0.911 51 D HN 0.475 nan 8.370 nan 0.000 0.528 52 L N 0.914 122.116 121.223 -0.035 0.000 2.456 52 L HA -0.026 4.311 4.340 -0.006 0.000 0.272 52 L C 1.802 178.641 176.870 -0.052 0.000 1.189 52 L CA -0.702 54.115 54.840 -0.039 0.000 0.846 52 L CB 0.785 42.868 42.059 0.041 0.000 1.111 52 L HN -0.067 nan 8.230 nan 0.000 0.475 53 L N 4.126 125.303 121.223 -0.077 0.000 2.010 53 L HA -0.274 4.063 4.340 -0.006 0.000 0.219 53 L C 2.850 179.651 176.870 -0.115 0.000 1.077 53 L CA 2.145 56.930 54.840 -0.090 0.000 0.773 53 L CB -0.587 41.417 42.059 -0.091 0.000 0.892 53 L HN 0.771 nan 8.230 nan 0.000 0.436 54 R N -0.592 119.807 120.500 -0.168 0.000 2.127 54 R HA -0.111 4.225 4.340 -0.006 0.000 0.238 54 R C 2.009 178.176 176.300 -0.221 0.000 1.134 54 R CA 1.469 57.419 56.100 -0.251 0.000 0.975 54 R CB -1.054 28.950 30.300 -0.494 0.000 0.865 54 R HN 0.439 nan 8.270 nan 0.000 0.447 55 A N 1.771 124.466 122.820 -0.208 0.000 1.874 55 A HA -0.015 4.302 4.320 -0.006 0.000 0.214 55 A C 2.267 179.808 177.584 -0.072 0.000 1.189 55 A CA 0.810 52.789 52.037 -0.097 0.000 0.615 55 A CB -0.333 18.606 19.000 -0.101 0.000 0.830 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 R N -0.913 119.538 120.500 -0.082 0.000 2.096 56 R HA -0.182 4.155 4.340 -0.006 0.000 0.240 56 R C 2.440 178.653 176.300 -0.145 0.000 1.139 56 R CA 1.800 57.838 56.100 -0.104 0.000 0.952 56 R CB -0.308 29.945 30.300 -0.079 0.000 0.854 56 R HN 0.410 nan 8.270 nan 0.000 0.436 57 R N 0.551 120.982 120.500 -0.115 0.000 2.096 57 R HA -0.066 4.271 4.340 -0.006 0.000 0.235 57 R C 1.970 178.200 176.300 -0.117 0.000 1.127 57 R CA 1.961 57.999 56.100 -0.103 0.000 0.968 57 R CB -0.716 29.538 30.300 -0.076 0.000 0.861 57 R HN 0.117 nan 8.270 nan 0.000 0.440 58 T N 0.190 114.679 114.554 -0.108 0.000 2.746 58 T HA -0.083 4.264 4.350 -0.006 0.000 0.267 58 T C 1.746 176.263 174.700 -0.304 0.000 1.039 58 T CA 1.432 63.487 62.100 -0.075 0.000 1.142 58 T CB -0.450 68.469 68.868 0.085 0.000 0.866 58 T HN 0.425 nan 8.240 nan 0.000 0.444 59 A N 1.415 123.816 122.820 -0.698 0.000 1.877 59 A HA -0.154 4.163 4.320 -0.006 0.000 0.216 59 A C 2.231 179.519 177.584 -0.493 0.000 1.186 59 A CA 1.959 53.169 52.037 -1.378 0.000 0.620 59 A CB -0.641 17.607 19.000 -1.254 0.000 0.822 59 A HN 0.632 nan 8.150 nan 0.000 0.443 60 E N -0.050 119.983 120.200 -0.279 0.000 2.031 60 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 60 E C 1.901 178.445 176.600 -0.093 0.000 0.994 60 E CA 1.278 57.596 56.400 -0.138 0.000 0.800 60 E CB -0.254 29.382 29.700 -0.107 0.000 0.752 60 E HN 0.603 nan 8.360 nan 0.000 0.447 61 L N 0.365 121.538 121.223 -0.083 0.000 2.265 61 L HA -0.092 4.244 4.340 -0.006 0.000 0.215 61 L C 2.382 179.252 176.870 -0.001 0.000 1.117 61 L CA 0.790 55.608 54.840 -0.036 0.000 0.782 61 L CB -0.241 41.806 42.059 -0.021 0.000 0.914 61 L HN 0.207 nan 8.230 nan 0.000 0.441 62 A N -0.547 122.290 122.820 0.029 0.000 2.238 62 A HA 0.310 4.627 4.320 -0.006 0.000 0.208 62 A C 1.690 179.346 177.584 0.118 0.000 1.177 62 A CA 0.726 52.862 52.037 0.165 0.000 0.804 62 A CB -0.322 18.905 19.000 0.379 0.000 0.823 62 A HN 0.500 nan 8.150 nan 0.000 0.482 63 G N -2.284 106.505 108.800 -0.019 0.000 2.141 63 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.231 63 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.231 63 G C -0.101 174.579 174.900 -0.366 0.000 0.984 63 G CA 0.126 45.106 45.100 -0.200 0.000 0.660 63 G HN 0.315 nan 8.290 nan 0.000 0.525 64 F N 0.511 120.395 119.950 -0.111 0.000 2.497 64 F HA 0.740 5.265 4.527 -0.003 0.000 0.331 64 F C 0.851 176.573 175.800 -0.130 0.000 1.060 64 F CA -0.780 57.161 58.000 -0.098 0.000 0.989 64 F CB 2.324 41.292 39.000 -0.054 0.000 1.245 64 F HN -0.064 nan 8.300 nan 0.000 0.486 65 S N 2.181 117.947 115.700 0.110 0.000 2.112 65 S HA 0.278 4.744 4.470 -0.006 0.000 0.151 65 S C -2.543 172.080 174.600 0.038 0.000 1.723 65 S CA -0.947 57.268 58.200 0.025 0.000 1.263 65 S CB 0.032 63.230 63.200 -0.004 0.000 1.194 65 S HN 0.318 nan 8.310 nan 0.000 0.419 66 P HA 0.244 nan 4.420 nan 0.000 0.274 66 P C -0.430 176.904 177.300 0.057 0.000 1.237 66 P CA -0.588 62.533 63.100 0.035 0.000 0.793 66 P CB 0.853 32.596 31.700 0.070 0.000 0.977 67 R N 1.704 122.281 120.500 0.128 0.000 2.349 67 R HA 0.404 4.741 4.340 -0.006 0.000 0.299 67 R C -0.304 176.127 176.300 0.217 0.000 1.027 67 R CA -0.606 55.605 56.100 0.186 0.000 0.958 67 R CB 0.189 30.719 30.300 0.382 0.000 1.047 67 R HN 0.444 nan 8.270 nan 0.000 0.468 68 L N 4.903 126.129 121.223 0.004 0.000 2.292 68 L HA 0.354 4.691 4.340 -0.006 0.000 0.284 68 L C -0.971 175.772 176.870 -0.211 0.000 1.065 68 L CA -0.548 54.278 54.840 -0.024 0.000 0.806 68 L CB 0.751 42.773 42.059 -0.062 0.000 1.175 68 L HN 0.638 nan 8.230 nan 0.000 0.431 69 Y N 2.793 123.095 120.300 0.005 0.000 2.331 69 Y HA 0.283 4.829 4.550 -0.006 0.000 0.326 69 Y C -1.879 173.918 175.900 -0.172 0.000 1.020 69 Y CA -1.564 56.490 58.100 -0.076 0.000 1.136 69 Y CB 1.883 40.263 38.460 -0.133 0.000 1.157 69 Y HN 0.403 nan 8.280 nan 0.000 0.444 70 P HA -0.093 nan 4.420 nan 0.000 0.225 70 P C 0.673 177.894 177.300 -0.131 0.000 1.148 70 P CA 1.166 64.181 63.100 -0.142 0.000 0.779 70 P CB 0.437 32.020 31.700 -0.195 0.000 0.780 71 E N -0.762 119.373 120.200 -0.109 0.000 2.333 71 E HA -0.085 4.262 4.350 -0.006 0.000 0.198 71 E C 1.340 177.763 176.600 -0.295 0.000 1.007 71 E CA 0.727 57.028 56.400 -0.165 0.000 0.845 71 E CB -0.726 28.890 29.700 -0.140 0.000 0.766 71 E HN 0.293 nan 8.360 nan 0.000 0.507 72 L N 0.458 121.471 121.223 -0.350 0.000 2.611 72 L HA 0.135 4.472 4.340 -0.006 0.000 0.229 72 L C 0.606 177.509 176.870 0.055 0.000 1.137 72 L CA -0.168 54.528 54.840 -0.240 0.000 0.901 72 L CB 0.094 41.992 42.059 -0.268 0.000 1.098 72 L HN -0.041 nan 8.230 nan 0.000 0.456 73 R N 0.588 121.101 120.500 0.021 0.000 2.679 73 R HA 0.078 4.415 4.340 -0.006 0.000 0.269 73 R C 0.386 176.740 176.300 0.091 0.000 1.076 73 R CA -0.387 55.703 56.100 -0.017 0.000 1.160 73 R CB 0.577 30.759 30.300 -0.197 0.000 1.054 73 R HN -0.064 nan 8.270 nan 0.000 0.507 74 E N 1.403 121.410 120.200 -0.322 0.000 2.410 74 E HA 0.011 4.358 4.350 -0.006 0.000 0.255 74 E C -0.304 176.256 176.600 -0.067 0.000 1.194 74 E CA -0.174 56.144 56.400 -0.137 0.000 0.955 74 E CB 0.464 30.001 29.700 -0.272 0.000 0.988 74 E HN 0.428 nan 8.360 nan 0.000 0.461 75 I N 2.046 122.169 120.570 -0.744 0.000 2.754 75 I HA -0.027 4.139 4.170 -0.006 0.000 0.285 75 I C 0.160 175.777 176.117 -0.833 0.000 1.166 75 I CA 0.017 60.692 61.300 -1.042 0.000 1.417 75 I CB 0.392 37.413 38.000 -1.631 0.000 1.382 75 I HN 0.593 nan 8.210 nan 0.000 0.588 76 H N 7.219 125.686 119.070 -1.004 0.000 2.864 76 H HA 0.118 4.670 4.556 -0.005 0.000 0.281 76 H C -0.109 174.787 175.328 -0.721 0.000 1.093 76 H CA -0.484 54.788 56.048 -1.292 0.000 1.453 76 H CB 0.527 29.186 29.762 -1.838 0.000 1.462 76 H HN 0.629 nan 8.280 nan 0.000 0.480 77 F N 3.873 123.678 119.950 -0.241 0.000 2.802 77 F HA 0.057 4.581 4.527 -0.006 0.000 0.300 77 F C 2.017 177.596 175.800 -0.368 0.000 1.168 77 F CA 0.877 58.766 58.000 -0.186 0.000 1.433 77 F CB -0.306 38.685 39.000 -0.015 0.000 1.115 77 F HN 0.982 nan 8.300 nan 0.000 0.582 78 G N 1.077 109.528 108.800 -0.582 0.000 2.611 78 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.301 78 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.301 78 G C 1.423 176.222 174.900 -0.167 0.000 1.233 78 G CA 0.608 45.385 45.100 -0.538 0.000 0.993 78 G HN 0.548 nan 8.290 nan 0.000 0.553 79 A N -0.624 122.102 122.820 -0.158 0.000 2.125 79 A HA 0.275 4.592 4.320 -0.006 0.000 0.219 79 A C 2.439 179.968 177.584 -0.092 0.000 1.156 79 A CA 2.009 53.990 52.037 -0.093 0.000 0.671 79 A CB -0.323 18.617 19.000 -0.100 0.000 0.794 79 A HN 0.878 nan 8.150 nan 0.000 0.459 80 L N 0.003 121.155 121.223 -0.120 0.000 2.599 80 L HA 0.038 4.375 4.340 -0.006 0.000 0.230 80 L C 0.167 176.986 176.870 -0.086 0.000 1.141 80 L CA -0.231 54.526 54.840 -0.138 0.000 0.877 80 L CB -0.294 41.654 42.059 -0.185 0.000 1.009 80 L HN 0.273 nan 8.230 nan 0.000 0.447 81 E N 1.030 121.264 120.200 0.056 0.000 2.465 81 E HA 0.040 4.386 4.350 -0.006 0.000 0.260 81 E C 1.168 177.789 176.600 0.036 0.000 0.980 81 E CA 0.990 57.493 56.400 0.171 0.000 0.927 81 E CB 0.755 30.633 29.700 0.298 0.000 0.934 81 E HN 0.362 nan 8.360 nan 0.000 0.459 82 G N 2.343 111.056 108.800 -0.145 0.000 2.179 82 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.260 82 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.260 82 G C 0.519 175.052 174.900 -0.611 0.000 0.977 82 G CA 0.254 44.875 45.100 -0.799 0.000 0.641 82 G HN 0.808 nan 8.290 nan 0.000 0.533 83 A N 0.320 122.915 122.820 -0.374 0.000 2.462 83 A HA 0.633 4.949 4.320 -0.006 0.000 0.243 83 A C 0.770 178.183 177.584 -0.286 0.000 1.076 83 A CA -0.028 51.836 52.037 -0.289 0.000 0.773 83 A CB 0.290 19.150 19.000 -0.233 0.000 1.010 83 A HN 0.885 nan 8.150 nan 0.000 0.493 84 L N 3.241 124.334 121.223 -0.216 0.000 2.410 84 L HA -0.031 4.305 4.340 -0.006 0.000 0.273 84 L C 1.461 178.288 176.870 -0.071 0.000 1.152 84 L CA -0.244 54.512 54.840 -0.140 0.000 0.855 84 L CB 0.656 42.651 42.059 -0.107 0.000 1.129 84 L HN 1.055 nan 8.230 nan 0.000 0.463 85 W N 4.226 125.426 121.300 -0.167 0.000 2.335 85 W HA -0.231 4.426 4.660 -0.005 0.000 0.311 85 W C 1.804 178.275 176.519 -0.080 0.000 1.213 85 W CA 2.075 59.343 57.345 -0.128 0.000 1.274 85 W CB 0.101 29.496 29.460 -0.108 0.000 1.148 85 W HN 0.885 nan 8.180 nan 0.000 0.498 86 E N -0.018 120.219 120.200 0.062 0.000 2.114 86 E HA -0.292 4.055 4.350 -0.006 0.000 0.199 86 E C 1.674 178.198 176.600 -0.126 0.000 1.008 86 E CA 2.752 59.147 56.400 -0.008 0.000 0.810 86 E CB -0.455 29.271 29.700 0.043 0.000 0.739 86 E HN 0.231 nan 8.360 nan 0.000 0.456 87 T N -1.402 113.074 114.554 -0.130 0.000 3.145 87 T HA 0.288 4.634 4.350 -0.006 0.000 0.255 87 T C 0.801 175.413 174.700 -0.148 0.000 1.039 87 T CA -0.445 61.582 62.100 -0.121 0.000 0.928 87 T CB -0.114 68.704 68.868 -0.083 0.000 1.029 87 T HN 0.008 nan 8.240 nan 0.000 0.554 88 L N 2.283 123.362 121.223 -0.241 0.000 2.485 88 L HA 0.213 4.549 4.340 -0.006 0.000 0.275 88 L C 0.610 177.398 176.870 -0.138 0.000 1.207 88 L CA -0.248 54.465 54.840 -0.212 0.000 0.855 88 L CB 0.350 42.164 42.059 -0.408 0.000 1.114 88 L HN 0.335 nan 8.230 nan 0.000 0.485 89 D N 4.261 124.665 120.400 0.007 0.000 2.443 89 D HA 0.022 4.658 4.640 -0.006 0.000 0.239 89 D C -1.560 174.684 176.300 -0.092 0.000 1.136 89 D CA -0.900 53.081 54.000 -0.033 0.000 0.879 89 D CB 1.192 41.979 40.800 -0.022 0.000 1.195 89 D HN 0.228 nan 8.370 nan 0.000 0.443 90 P HA -0.247 nan 4.420 nan 0.000 0.218 90 P C 1.003 178.236 177.300 -0.112 0.000 1.154 90 P CA 1.787 64.820 63.100 -0.112 0.000 0.872 90 P CB -0.042 31.604 31.700 -0.089 0.000 0.790 91 R N -1.750 118.644 120.500 -0.176 0.000 2.091 91 R HA -0.198 4.139 4.340 -0.006 0.000 0.238 91 R C 1.925 178.157 176.300 -0.113 0.000 1.136 91 R CA 1.730 57.708 56.100 -0.203 0.000 0.959 91 R CB -1.750 28.329 30.300 -0.367 0.000 0.856 91 R HN 0.196 nan 8.270 nan 0.000 0.437 92 Y N 1.234 121.545 120.300 0.018 0.000 2.220 92 Y HA 0.047 4.594 4.550 -0.005 0.000 0.291 92 Y C 2.434 178.295 175.900 -0.064 0.000 1.129 92 Y CA 0.616 58.770 58.100 0.090 0.000 1.161 92 Y CB -0.321 38.199 38.460 0.100 0.000 0.997 92 Y HN 0.014 nan 8.280 nan 0.000 0.522 93 K N 0.346 120.706 120.400 -0.066 0.000 2.026 93 K HA -0.247 4.070 4.320 -0.006 0.000 0.208 93 K C 2.155 178.729 176.600 -0.043 0.000 1.048 93 K CA 1.745 57.857 56.287 -0.291 0.000 0.929 93 K CB -0.140 32.114 32.500 -0.409 0.000 0.713 93 K HN 0.359 nan 8.250 nan 0.000 0.439 94 E N 0.106 120.307 120.200 0.002 0.000 2.110 94 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 94 E C 1.783 178.446 176.600 0.106 0.000 0.988 94 E CA 1.002 57.438 56.400 0.061 0.000 0.804 94 E CB -0.044 29.677 29.700 0.035 0.000 0.745 94 E HN 0.336 nan 8.360 nan 0.000 0.458 95 A N 1.041 123.932 122.820 0.118 0.000 1.908 95 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 95 A C 2.192 179.847 177.584 0.117 0.000 1.181 95 A CA 1.289 53.421 52.037 0.159 0.000 0.627 95 A CB -0.639 18.539 19.000 0.296 0.000 0.818 95 A HN 0.325 nan 8.150 nan 0.000 0.445 96 L N -0.885 120.378 121.223 0.067 0.000 2.109 96 L HA -0.099 4.237 4.340 -0.006 0.000 0.207 96 L C 2.543 179.594 176.870 0.302 0.000 1.086 96 L CA 0.732 55.632 54.840 0.099 0.000 0.760 96 L CB -0.477 41.666 42.059 0.138 0.000 0.910 96 L HN 0.359 nan 8.230 nan 0.000 0.437 97 L N -0.441 120.971 121.223 0.315 0.000 2.046 97 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 97 L C 2.516 179.516 176.870 0.218 0.000 1.077 97 L CA 1.334 56.339 54.840 0.275 0.000 0.747 97 L CB -0.343 41.869 42.059 0.256 0.000 0.896 97 L HN 0.219 nan 8.230 nan 0.000 0.432 98 R N -1.104 119.520 120.500 0.207 0.000 2.297 98 R HA 0.004 4.341 4.340 -0.006 0.000 0.197 98 R C -0.023 176.456 176.300 0.298 0.000 0.943 98 R CA -0.211 56.007 56.100 0.197 0.000 1.038 98 R CB 0.113 30.501 30.300 0.146 0.000 0.957 98 R HN 0.033 nan 8.270 nan 0.000 0.484 99 F N 2.365 122.372 119.950 0.095 0.000 2.891 99 F HA -0.315 4.209 4.527 -0.006 0.000 0.272 99 F C -0.339 175.537 175.800 0.128 0.000 1.004 99 F CA 1.065 59.128 58.000 0.106 0.000 0.938 99 F CB -1.014 38.052 39.000 0.111 0.000 0.939 99 F HN 0.260 nan 8.300 nan 0.000 0.833 100 Q N 0.120 119.985 119.800 0.109 0.000 2.527 100 Q HA 0.562 4.899 4.340 -0.006 0.000 0.280 100 Q C 0.294 176.365 176.000 0.118 0.000 0.977 100 Q CA -0.793 55.069 55.803 0.099 0.000 0.837 100 Q CB 1.629 30.442 28.738 0.125 0.000 1.454 100 Q HN 1.130 nan 8.270 nan 0.000 0.387 101 G N 1.440 110.302 108.800 0.104 0.000 2.386 101 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.295 101 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.295 101 G C -0.968 174.053 174.900 0.201 0.000 0.979 101 G CA 0.667 45.838 45.100 0.118 0.000 1.193 101 G HN 0.575 nan 8.290 nan 0.000 0.508 102 F N 1.542 121.501 119.950 0.016 0.000 2.375 102 F HA 0.640 5.164 4.527 -0.006 0.000 0.361 102 F C -0.008 175.830 175.800 0.063 0.000 1.117 102 F CA -1.708 56.327 58.000 0.058 0.000 1.037 102 F CB 1.246 40.247 39.000 0.001 0.000 1.192 102 F HN 0.265 nan 8.300 nan 0.000 0.452 103 H N 7.289 126.101 119.070 -0.430 0.000 2.761 103 H HA 0.349 4.902 4.556 -0.005 0.000 0.263 103 H C -2.599 172.432 175.328 -0.495 0.000 1.292 103 H CA -2.303 53.460 56.048 -0.474 0.000 1.540 103 H CB 1.139 30.776 29.762 -0.208 0.000 1.569 103 H HN 0.407 nan 8.280 nan 0.000 0.510 104 P HA 0.146 nan 4.420 nan 0.000 0.276 104 P C -2.815 174.318 177.300 -0.279 0.000 1.230 104 P CA -1.481 61.320 63.100 -0.497 0.000 0.776 104 P CB 1.129 32.448 31.700 -0.634 0.000 0.888 105 P HA 0.057 nan 4.420 nan 0.000 0.265 105 P C 1.112 178.290 177.300 -0.202 0.000 1.193 105 P CA 1.098 64.085 63.100 -0.190 0.000 0.765 105 P CB -0.006 31.624 31.700 -0.116 0.000 0.823 106 G N 1.576 110.268 108.800 -0.181 0.000 2.175 106 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.265 106 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.265 106 G C 0.578 175.277 174.900 -0.335 0.000 0.979 106 G CA 0.173 45.170 45.100 -0.172 0.000 0.663 106 G HN 0.897 nan 8.290 nan 0.000 0.533 107 G N -1.133 107.432 108.800 -0.393 0.000 3.217 107 G HA2 0.666 4.623 3.960 -0.006 0.000 0.213 107 G HA3 0.666 4.623 3.960 -0.006 0.000 0.213 107 G C -0.665 174.014 174.900 -0.369 0.000 1.294 107 G CA 0.203 44.893 45.100 -0.683 0.000 0.987 107 G HN 0.521 nan 8.290 nan 0.000 0.584 108 E N -0.071 119.863 120.200 -0.443 0.000 2.179 108 E HA 0.483 4.829 4.350 -0.006 0.000 0.275 108 E C 0.263 176.597 176.600 -0.443 0.000 0.945 108 E CA -0.588 55.612 56.400 -0.334 0.000 0.792 108 E CB 1.313 30.839 29.700 -0.290 0.000 1.125 108 E HN 0.531 nan 8.360 nan 0.000 0.397 109 S N 3.592 118.901 115.700 -0.651 0.000 2.603 109 S HA 0.022 4.489 4.470 -0.006 0.000 0.268 109 S C 1.063 175.522 174.600 -0.236 0.000 1.317 109 S CA -0.715 57.071 58.200 -0.690 0.000 1.012 109 S CB 1.170 63.841 63.200 -0.881 0.000 0.926 109 S HN 0.672 nan 8.310 nan 0.000 0.539 110 L N 2.264 123.434 121.223 -0.089 0.000 2.083 110 L HA -0.020 4.317 4.340 -0.006 0.000 0.209 110 L C 2.413 179.281 176.870 -0.003 0.000 1.083 110 L CA 1.911 56.743 54.840 -0.013 0.000 0.752 110 L CB -1.302 40.706 42.059 -0.085 0.000 0.899 110 L HN 0.854 nan 8.230 nan 0.000 0.433 111 S N -0.212 115.463 115.700 -0.041 0.000 2.368 111 S HA -0.140 4.327 4.470 -0.006 0.000 0.225 111 S C 2.082 176.671 174.600 -0.018 0.000 1.030 111 S CA 1.139 59.331 58.200 -0.013 0.000 0.999 111 S CB -0.566 62.627 63.200 -0.013 0.000 0.844 111 S HN 0.682 nan 8.310 nan 0.000 0.459 112 A N 0.841 123.632 122.820 -0.048 0.000 1.930 112 A HA -0.017 4.300 4.320 -0.006 0.000 0.217 112 A C 1.880 179.474 177.584 0.018 0.000 1.175 112 A CA 1.201 53.224 52.037 -0.023 0.000 0.627 112 A CB -0.771 18.195 19.000 -0.057 0.000 0.815 112 A HN 0.491 nan 8.150 nan 0.000 0.443 113 F N 0.931 120.796 119.950 -0.142 0.000 2.102 113 F HA -0.202 4.322 4.527 -0.006 0.000 0.298 113 F C 2.390 178.064 175.800 -0.210 0.000 1.105 113 F CA 2.214 60.127 58.000 -0.145 0.000 1.239 113 F CB -0.667 38.235 39.000 -0.164 0.000 0.991 113 F HN 0.327 nan 8.300 nan 0.000 0.474 114 Q N -0.099 119.487 119.800 -0.356 0.000 2.084 114 Q HA -0.255 4.082 4.340 -0.006 0.000 0.202 114 Q C 2.300 177.950 176.000 -0.582 0.000 0.978 114 Q CA 1.939 57.325 55.803 -0.695 0.000 0.844 114 Q CB -0.454 28.140 28.738 -0.239 0.000 0.898 114 Q HN 0.610 nan 8.270 nan 0.000 0.426 115 E N 0.918 121.013 120.200 -0.176 0.000 2.077 115 E HA -0.259 4.088 4.350 -0.006 0.000 0.193 115 E C 2.076 178.637 176.600 -0.066 0.000 0.989 115 E CA 1.009 57.395 56.400 -0.023 0.000 0.800 115 E CB 0.047 29.762 29.700 0.025 0.000 0.746 115 E HN 0.175 nan 8.360 nan 0.000 0.452 116 R N 0.120 120.545 120.500 -0.125 0.000 2.080 116 R HA -0.147 4.190 4.340 -0.006 0.000 0.236 116 R C 2.257 178.472 176.300 -0.142 0.000 1.137 116 R CA 1.821 57.871 56.100 -0.084 0.000 0.943 116 R CB -0.406 29.871 30.300 -0.038 0.000 0.846 116 R HN 0.075 nan 8.270 nan 0.000 0.431 117 V N 0.650 120.326 119.914 -0.397 0.000 2.261 117 V HA -0.219 3.898 4.120 -0.006 0.000 0.246 117 V C 2.169 178.158 176.094 -0.176 0.000 1.047 117 V CA 1.838 63.885 62.300 -0.422 0.000 1.015 117 V CB -0.630 30.688 31.823 -0.843 0.000 0.642 117 V HN 0.260 nan 8.190 nan 0.000 0.446 118 F N 0.387 120.285 119.950 -0.085 0.000 2.293 118 F HA -0.046 4.477 4.527 -0.006 0.000 0.300 118 F C 2.474 178.300 175.800 0.042 0.000 1.086 118 F CA 1.329 59.334 58.000 0.009 0.000 1.375 118 F CB -0.941 38.143 39.000 0.139 0.000 1.045 118 F HN 0.058 nan 8.300 nan 0.000 0.516 119 R N -0.334 120.274 120.500 0.181 0.000 2.075 119 R HA -0.188 4.149 4.340 -0.006 0.000 0.232 119 R C 2.291 178.621 176.300 0.050 0.000 1.126 119 R CA 1.307 57.474 56.100 0.111 0.000 0.963 119 R CB -0.685 29.664 30.300 0.081 0.000 0.858 119 R HN 0.230 nan 8.270 nan 0.000 0.435 120 F N 1.124 121.022 119.950 -0.087 0.000 2.102 120 F HA -0.129 4.394 4.527 -0.006 0.000 0.298 120 F C 1.688 177.375 175.800 -0.187 0.000 1.105 120 F CA 1.471 59.366 58.000 -0.175 0.000 1.239 120 F CB -0.171 38.702 39.000 -0.213 0.000 0.991 120 F HN -0.019 nan 8.300 nan 0.000 0.474 121 L N 0.097 121.258 121.223 -0.103 0.000 2.083 121 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 121 L C 2.485 179.270 176.870 -0.141 0.000 1.083 121 L CA 1.914 56.612 54.840 -0.237 0.000 0.752 121 L CB -0.950 40.836 42.059 -0.456 0.000 0.899 121 L HN 0.273 nan 8.230 nan 0.000 0.433 122 E N 0.589 120.792 120.200 0.004 0.000 2.153 122 E HA -0.184 4.163 4.350 -0.006 0.000 0.194 122 E C 2.112 178.666 176.600 -0.077 0.000 0.988 122 E CA 1.120 57.553 56.400 0.054 0.000 0.811 122 E CB -0.091 29.663 29.700 0.090 0.000 0.746 122 E HN 0.459 nan 8.360 nan 0.000 0.466 123 G N 0.903 109.575 108.800 -0.213 0.000 2.534 123 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.217 123 G HA3 -0.038 3.919 3.960 -0.006 0.000 0.217 123 G C 0.700 175.400 174.900 -0.333 0.000 1.128 123 G CA -0.184 44.751 45.100 -0.275 0.000 0.784 123 G HN 0.108 nan 8.290 nan 0.000 0.542 124 L N 0.767 121.755 121.223 -0.392 0.000 2.499 124 L HA 0.156 4.493 4.340 -0.006 0.000 0.273 124 L C 1.159 177.951 176.870 -0.129 0.000 1.195 124 L CA -0.246 54.403 54.840 -0.318 0.000 0.882 124 L CB 0.912 42.806 42.059 -0.275 0.000 1.133 124 L HN -0.039 nan 8.230 nan 0.000 0.483 125 K N 2.556 122.910 120.400 -0.077 0.000 2.358 125 K HA 0.446 4.762 4.320 -0.006 0.000 0.200 125 K C -0.154 176.461 176.600 0.025 0.000 1.030 125 K CA 0.108 56.384 56.287 -0.018 0.000 1.097 125 K CB 1.033 33.525 32.500 -0.013 0.000 0.862 125 K HN 0.658 nan 8.250 nan 0.000 0.534 126 A N 1.299 124.149 122.820 0.051 0.000 2.608 126 A HA 0.530 4.847 4.320 -0.006 0.000 0.292 126 A C -2.970 174.680 177.584 0.109 0.000 1.066 126 A CA -1.200 50.885 52.037 0.078 0.000 0.676 126 A CB 0.864 19.915 19.000 0.085 0.000 1.277 126 A HN -0.175 nan 8.150 nan 0.000 0.413 127 P HA 0.383 nan 4.420 nan 0.000 0.263 127 P C -0.219 177.174 177.300 0.154 0.000 1.175 127 P CA 0.947 64.133 63.100 0.144 0.000 0.761 127 P CB 0.744 32.531 31.700 0.145 0.000 0.794 128 A N 2.348 125.276 122.820 0.180 0.000 2.609 128 A HA 0.606 4.922 4.320 -0.006 0.000 0.291 128 A C -1.349 176.304 177.584 0.116 0.000 1.096 128 A CA -0.536 51.594 52.037 0.155 0.000 0.684 128 A CB 1.120 20.313 19.000 0.321 0.000 1.282 128 A HN 0.260 nan 8.150 nan 0.000 0.412 129 V N 1.245 121.137 119.914 -0.036 0.000 2.394 129 V HA 0.462 4.579 4.120 -0.006 0.000 0.282 129 V C -0.566 175.405 176.094 -0.206 0.000 1.031 129 V CA -0.196 61.981 62.300 -0.206 0.000 0.881 129 V CB 1.016 32.501 31.823 -0.564 0.000 0.982 129 V HN 0.619 nan 8.190 nan 0.000 0.451 130 L N 5.409 126.513 121.223 -0.197 0.000 2.294 130 L HA 0.539 4.876 4.340 -0.006 0.000 0.283 130 L C -0.900 175.807 176.870 -0.273 0.000 1.015 130 L CA -0.271 54.525 54.840 -0.073 0.000 0.831 130 L CB 1.115 43.212 42.059 0.063 0.000 1.217 130 L HN 0.448 nan 8.230 nan 0.000 0.420 131 F N 2.129 122.070 119.950 -0.015 0.000 2.413 131 F HA 0.425 4.948 4.527 -0.007 0.000 0.359 131 F C 0.849 176.633 175.800 -0.026 0.000 1.122 131 F CA 0.236 58.213 58.000 -0.039 0.000 1.160 131 F CB 1.386 40.351 39.000 -0.058 0.000 1.146 131 F HN 0.473 nan 8.300 nan 0.000 0.514 132 T N 2.085 116.673 114.554 0.056 0.000 2.565 132 T HA 0.432 4.779 4.350 -0.006 0.000 0.253 132 T C -0.905 173.732 174.700 -0.105 0.000 0.868 132 T CA -0.459 61.663 62.100 0.036 0.000 1.213 132 T CB 0.694 69.620 68.868 0.097 0.000 1.518 132 T HN 0.503 nan 8.240 nan 0.000 0.474 133 H N -1.250 117.923 119.070 0.173 0.000 2.797 133 H HA 0.402 4.955 4.556 -0.005 0.000 0.362 133 H C 1.297 176.668 175.328 0.073 0.000 1.183 133 H CA -0.249 55.898 56.048 0.164 0.000 1.197 133 H CB 1.530 31.458 29.762 0.277 0.000 1.835 133 H HN 0.820 nan 8.280 nan 0.000 0.567 134 G N 0.255 109.139 108.800 0.140 0.000 2.469 134 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.219 134 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.219 134 G C 1.586 176.583 174.900 0.160 0.000 1.150 134 G CA 0.918 46.069 45.100 0.085 0.000 0.763 134 G HN 0.668 nan 8.290 nan 0.000 0.561 135 G N -0.021 108.933 108.800 0.257 0.000 2.422 135 G HA2 -0.047 3.910 3.960 -0.006 0.000 0.218 135 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.218 135 G C 1.722 176.940 174.900 0.530 0.000 1.140 135 G CA 1.079 46.393 45.100 0.357 0.000 0.775 135 G HN 0.345 nan 8.290 nan 0.000 0.545 136 V N 0.454 120.641 119.914 0.454 0.000 2.323 136 V HA -0.127 3.990 4.120 -0.006 0.000 0.244 136 V C 2.980 179.140 176.094 0.110 0.000 1.041 136 V CA 1.278 63.730 62.300 0.254 0.000 1.025 136 V CB -0.226 31.708 31.823 0.184 0.000 0.656 136 V HN 0.233 nan 8.190 nan 0.000 0.451 137 V N 0.126 120.095 119.914 0.092 0.000 2.407 137 V HA -0.272 3.844 4.120 -0.006 0.000 0.248 137 V C 2.558 178.661 176.094 0.016 0.000 1.055 137 V CA 2.393 64.708 62.300 0.025 0.000 1.049 137 V CB -0.798 31.025 31.823 0.000 0.000 0.662 137 V HN 0.492 nan 8.190 nan 0.000 0.455 138 R N 0.179 120.691 120.500 0.020 0.000 2.081 138 R HA -0.159 4.178 4.340 -0.006 0.000 0.235 138 R C 2.327 178.534 176.300 -0.155 0.000 1.131 138 R CA 1.648 57.682 56.100 -0.109 0.000 0.960 138 R CB -0.448 29.748 30.300 -0.173 0.000 0.856 138 R HN 0.483 nan 8.270 nan 0.000 0.436 139 A N 0.186 123.045 122.820 0.065 0.000 1.902 139 A HA -0.115 4.202 4.320 -0.006 0.000 0.217 139 A C 2.250 180.024 177.584 0.317 0.000 1.181 139 A CA 1.654 53.849 52.037 0.262 0.000 0.623 139 A CB -0.534 18.618 19.000 0.254 0.000 0.818 139 A HN 0.236 nan 8.150 nan 0.000 0.443 140 V N 0.026 120.070 119.914 0.216 0.000 2.307 140 V HA -0.234 3.882 4.120 -0.006 0.000 0.245 140 V C 2.570 178.792 176.094 0.212 0.000 1.045 140 V CA 1.904 64.349 62.300 0.241 0.000 1.024 140 V CB -0.746 31.091 31.823 0.023 0.000 0.651 140 V HN 0.567 nan 8.190 nan 0.000 0.449 141 L N -0.602 120.672 121.223 0.085 0.000 2.046 141 L HA -0.178 4.159 4.340 -0.006 0.000 0.208 141 L C 2.798 179.685 176.870 0.029 0.000 1.077 141 L CA 1.664 56.527 54.840 0.038 0.000 0.747 141 L CB -0.576 41.471 42.059 -0.022 0.000 0.896 141 L HN 0.247 nan 8.230 nan 0.000 0.432 142 R N -0.167 120.333 120.500 -0.000 0.000 2.092 142 R HA -0.097 4.240 4.340 -0.006 0.000 0.231 142 R C 2.392 178.738 176.300 0.076 0.000 1.119 142 R CA 1.215 57.311 56.100 -0.007 0.000 0.970 142 R CB -0.433 29.800 30.300 -0.111 0.000 0.864 142 R HN 0.331 nan 8.270 nan 0.000 0.440 143 A N 0.982 123.897 122.820 0.160 0.000 2.019 143 A HA -0.072 4.244 4.320 -0.006 0.000 0.219 143 A C 1.833 179.434 177.584 0.029 0.000 1.164 143 A CA 1.018 53.131 52.037 0.126 0.000 0.644 143 A CB -0.259 18.840 19.000 0.163 0.000 0.805 143 A HN 0.192 nan 8.150 nan 0.000 0.449 144 L N -0.947 120.312 121.223 0.059 0.000 2.629 144 L HA 0.236 4.573 4.340 -0.006 0.000 0.230 144 L C 1.454 178.317 176.870 -0.011 0.000 1.151 144 L CA 0.374 55.215 54.840 0.001 0.000 0.924 144 L CB -0.275 41.809 42.059 0.042 0.000 1.137 144 L HN 0.537 nan 8.230 nan 0.000 0.457 145 G N 0.402 109.202 108.800 0.000 0.000 2.160 145 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.251 145 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.251 145 G C 0.021 174.915 174.900 -0.010 0.000 1.008 145 G CA 0.146 45.243 45.100 -0.005 0.000 0.724 145 G HN 0.500 nan 8.290 nan 0.000 0.514 146 E N -0.607 119.586 120.200 -0.012 0.000 2.359 146 E HA 0.430 4.776 4.350 -0.006 0.000 0.266 146 E C -0.844 175.734 176.600 -0.036 0.000 0.920 146 E CA -1.095 55.291 56.400 -0.022 0.000 0.788 146 E CB 1.316 31.002 29.700 -0.024 0.000 1.279 146 E HN 0.142 nan 8.360 nan 0.000 0.438 147 D N -0.278 120.098 120.400 -0.039 0.000 2.458 147 D HA 0.091 4.727 4.640 -0.006 0.000 0.243 147 D C 0.650 176.907 176.300 -0.071 0.000 1.146 147 D CA 0.433 54.400 54.000 -0.054 0.000 0.877 147 D CB 0.715 41.488 40.800 -0.044 0.000 1.176 147 D HN 0.553 nan 8.370 nan 0.000 0.461 148 G N 3.316 112.052 108.800 -0.108 0.000 3.189 148 G HA2 0.135 4.092 3.960 -0.006 0.000 0.225 148 G HA3 0.135 4.092 3.960 -0.006 0.000 0.225 148 G C 0.290 175.130 174.900 -0.100 0.000 1.159 148 G CA -0.279 44.751 45.100 -0.116 0.000 0.763 148 G HN 0.444 nan 8.290 nan 0.000 0.549 149 L N 1.814 122.984 121.223 -0.089 0.000 2.281 149 L HA 0.547 4.884 4.340 -0.006 0.000 0.285 149 L C 0.006 176.839 176.870 -0.061 0.000 1.074 149 L CA -0.816 53.976 54.840 -0.079 0.000 0.817 149 L CB 1.394 43.401 42.059 -0.087 0.000 1.168 149 L HN -0.020 nan 8.230 nan 0.000 0.434 150 V N 1.669 121.550 119.914 -0.055 0.000 2.962 150 V HA 0.693 4.810 4.120 -0.006 0.000 0.313 150 V C -2.648 173.420 176.094 -0.044 0.000 1.099 150 V CA -2.481 59.792 62.300 -0.045 0.000 0.971 150 V CB 1.763 33.561 31.823 -0.042 0.000 1.028 150 V HN 0.472 nan 8.190 nan 0.000 0.430 151 P HA 0.370 nan 4.420 nan 0.000 0.269 151 P C -2.769 174.513 177.300 -0.031 0.000 1.215 151 P CA -1.014 62.071 63.100 -0.026 0.000 0.780 151 P CB -0.266 31.428 31.700 -0.011 0.000 0.898 152 P HA 0.092 nan 4.420 nan 0.000 0.268 152 P C 0.797 178.096 177.300 -0.002 0.000 1.205 152 P CA 0.980 64.056 63.100 -0.040 0.000 0.771 152 P CB 0.225 31.921 31.700 -0.006 0.000 0.858 153 G N 1.170 109.975 108.800 0.008 0.000 2.153 153 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.252 153 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.252 153 G C 0.265 175.195 174.900 0.050 0.000 0.994 153 G CA 0.389 45.521 45.100 0.053 0.000 0.698 153 G HN 0.798 nan 8.290 nan 0.000 0.521 154 S N -1.064 114.650 115.700 0.024 0.000 2.739 154 S HA 0.986 5.452 4.470 -0.006 0.000 0.306 154 S C 0.021 174.634 174.600 0.023 0.000 1.115 154 S CA 0.388 58.605 58.200 0.028 0.000 0.985 154 S CB 2.730 65.936 63.200 0.010 0.000 1.133 154 S HN 1.964 nan 8.310 nan 0.000 0.541 155 A N 0.009 122.852 122.820 0.039 0.000 2.532 155 A HA 0.903 5.220 4.320 -0.006 0.000 0.290 155 A C -0.584 176.995 177.584 -0.008 0.000 1.143 155 A CA -0.439 51.621 52.037 0.038 0.000 0.728 155 A CB 1.402 20.485 19.000 0.139 0.000 1.317 155 A HN 2.097 nan 8.150 nan 0.000 0.414 156 V N -2.802 117.070 119.914 -0.071 0.000 2.971 156 V HA 0.949 5.066 4.120 -0.006 0.000 0.309 156 V C -0.341 175.528 176.094 -0.375 0.000 1.130 156 V CA -0.268 61.920 62.300 -0.186 0.000 0.964 156 V CB 1.181 32.927 31.823 -0.128 0.000 1.029 156 V HN 2.175 nan 8.190 nan 0.000 0.427 157 A N 3.399 125.845 122.820 -0.623 0.000 2.342 157 A HA 1.014 5.331 4.320 -0.006 0.000 0.323 157 A C -0.327 176.985 177.584 -0.455 0.000 1.125 157 A CA -0.182 51.293 52.037 -0.937 0.000 0.785 157 A CB 1.697 19.622 19.000 -1.792 0.000 1.221 157 A HN 2.406 nan 8.150 nan 0.000 0.463 158 V N -0.794 118.949 119.914 -0.285 0.000 3.078 158 V HA 0.767 4.884 4.120 -0.006 0.000 0.311 158 V C -1.146 174.939 176.094 -0.015 0.000 1.138 158 V CA -0.828 61.418 62.300 -0.090 0.000 1.007 158 V CB 2.142 33.996 31.823 0.052 0.000 1.045 158 V HN 0.778 nan 8.190 nan 0.000 0.432 159 D N 2.985 123.397 120.400 0.020 0.000 2.485 159 D HA 0.186 4.822 4.640 -0.006 0.000 0.229 159 D C -0.492 175.857 176.300 0.082 0.000 1.101 159 D CA -0.410 53.614 54.000 0.040 0.000 0.906 159 D CB 0.536 41.332 40.800 -0.007 0.000 1.019 159 D HN 0.774 nan 8.370 nan 0.000 0.516 160 W N 5.903 127.172 121.300 -0.053 0.000 2.266 160 W HA 0.271 4.927 4.660 -0.006 0.000 0.317 160 W C -2.138 174.346 176.519 -0.058 0.000 1.310 160 W CA -1.742 55.569 57.345 -0.056 0.000 1.207 160 W CB 1.555 30.992 29.460 -0.037 0.000 1.199 160 W HN 0.355 nan 8.180 nan 0.000 0.544 161 P HA 0.272 nan 4.420 nan 0.000 0.239 161 P C 0.097 176.988 177.300 -0.683 0.000 1.880 161 P CA -0.031 62.206 63.100 -1.439 0.000 1.088 161 P CB 0.384 31.016 31.700 -1.780 0.000 1.721 162 R N 0.762 121.052 120.500 -0.351 0.000 2.164 162 R HA 0.227 4.563 4.340 -0.006 0.000 0.198 162 R C 0.829 177.044 176.300 -0.142 0.000 1.028 162 R CA 0.483 56.450 56.100 -0.221 0.000 1.083 162 R CB 0.334 30.543 30.300 -0.152 0.000 1.026 162 R HN 0.273 nan 8.270 nan 0.000 0.514 163 R N -0.977 119.471 120.500 -0.088 0.000 2.728 163 R HA 0.341 4.677 4.340 -0.006 0.000 0.274 163 R C -1.392 174.890 176.300 -0.030 0.000 1.032 163 R CA -0.851 55.216 56.100 -0.055 0.000 0.866 163 R CB 1.052 31.318 30.300 -0.056 0.000 1.263 163 R HN -0.212 nan 8.270 nan 0.000 0.475 164 V N 2.662 122.555 119.914 -0.035 0.000 2.583 164 V HA 0.192 4.309 4.120 -0.006 0.000 0.287 164 V C 0.981 177.027 176.094 -0.081 0.000 1.051 164 V CA -0.353 61.915 62.300 -0.054 0.000 1.010 164 V CB 1.193 32.986 31.823 -0.050 0.000 0.988 164 V HN 0.673 nan 8.190 nan 0.000 0.478 165 L N 4.291 125.436 121.223 -0.131 0.000 2.349 165 L HA 0.409 4.746 4.340 -0.006 0.000 0.200 165 L C 0.328 177.107 176.870 -0.151 0.000 1.064 165 L CA 0.715 55.471 54.840 -0.140 0.000 0.821 165 L CB 0.599 42.548 42.059 -0.183 0.000 1.027 165 L HN 0.490 nan 8.230 nan 0.000 0.476 166 V N -0.377 119.406 119.914 -0.219 0.000 3.225 166 V HA 0.428 4.545 4.120 -0.006 0.000 0.293 166 V C -1.585 174.400 176.094 -0.182 0.000 1.405 166 V CA -0.659 61.536 62.300 -0.176 0.000 1.038 166 V CB 2.705 34.428 31.823 -0.166 0.000 1.123 166 V HN 0.145 nan 8.190 nan 0.000 0.447 167 R N 3.459 123.899 120.500 -0.100 0.000 2.480 167 R HA 0.695 5.032 4.340 -0.006 0.000 0.306 167 R C -1.646 174.640 176.300 -0.024 0.000 0.958 167 R CA -0.748 55.309 56.100 -0.070 0.000 0.861 167 R CB 2.072 32.342 30.300 -0.051 0.000 1.171 167 R HN 0.485 nan 8.270 nan 0.000 0.445 168 L N 2.289 123.517 121.223 0.008 0.000 2.343 168 L HA 0.662 4.998 4.340 -0.006 0.000 0.278 168 L C -1.235 175.667 176.870 0.053 0.000 0.996 168 L CA -0.236 54.639 54.840 0.059 0.000 0.831 168 L CB 1.722 43.867 42.059 0.143 0.000 1.232 168 L HN 0.787 nan 8.230 nan 0.000 0.413 169 A N 5.977 128.821 122.820 0.040 0.000 2.355 169 A HA 0.868 5.185 4.320 -0.006 0.000 0.317 169 A C -1.332 176.275 177.584 0.039 0.000 1.094 169 A CA -0.560 51.498 52.037 0.034 0.000 0.764 169 A CB 1.060 20.070 19.000 0.018 0.000 1.230 169 A HN 0.712 nan 8.150 nan 0.000 0.448 170 L N 1.468 122.715 121.223 0.041 0.000 2.319 170 L HA 0.621 4.957 4.340 -0.006 0.000 0.267 170 L C -0.725 176.165 176.870 0.032 0.000 1.011 170 L CA -0.926 53.938 54.840 0.040 0.000 0.818 170 L CB 2.161 44.249 42.059 0.049 0.000 1.316 170 L HN 0.652 nan 8.230 nan 0.000 0.432 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683