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 2zpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNS GYHFcGGSLV NENWVVSAAH cYKSRVAVRL DATA SEQUENCE GEHNIKVTEG SEQFISSSRV IRHPNYSSYN IDNDIMLIKL SKPATLNTYV DATA SEQUENCE QPVALPSScA PAGTMcTVSG WGNTMSSTAD GDKLQcLNIP ILSYSDcNNS DATA SEQUENCE YPGMITNAMF cAGYLEGGKD ScQGDSGGPV VcNGELQGVV SWGYGcAEPG DATA SEQUENCE NPGVYAKVcI FNDWLTSTMA T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 1 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 2 V N 4.042 123.975 119.914 0.032 0.000 2.435 2 V HA 0.742 4.862 4.120 0.000 0.000 0.290 2 V C 1.125 177.243 176.094 0.041 0.000 1.030 2 V CA 0.427 62.748 62.300 0.036 0.000 0.881 2 V CB 1.396 33.248 31.823 0.047 0.000 0.983 2 V HN 1.130 nan 8.190 nan 0.000 0.445 3 G N 3.370 112.189 108.800 0.032 0.000 2.143 3 G HA2 -0.141 3.819 3.960 0.000 0.000 0.248 3 G HA3 -0.141 3.819 3.960 0.000 0.000 0.248 3 G C 0.449 175.382 174.900 0.055 0.000 0.991 3 G CA 0.239 45.358 45.100 0.033 0.000 0.689 3 G HN 1.315 nan 8.290 nan 0.000 0.522 4 G N -0.812 108.015 108.800 0.046 0.000 2.702 4 G HA2 0.884 4.844 3.960 0.000 0.000 0.254 4 G HA3 0.884 4.844 3.960 0.000 0.000 0.254 4 G C -0.392 174.577 174.900 0.115 0.000 1.380 4 G CA -0.396 44.737 45.100 0.056 0.000 1.042 4 G HN 1.225 nan 8.290 nan 0.000 0.557 5 Y N -2.331 117.962 120.300 -0.011 0.000 2.609 5 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 5 Y C -0.214 175.676 175.900 -0.017 0.000 1.058 5 Y CA -1.706 56.388 58.100 -0.011 0.000 1.055 5 Y CB 1.161 39.617 38.460 -0.006 0.000 1.292 5 Y HN 0.540 nan 8.280 nan 0.000 0.476 6 E N 1.638 121.890 120.200 0.086 0.000 2.351 6 E HA 0.231 4.581 4.350 0.000 0.000 0.266 6 E C -0.745 175.897 176.600 0.071 0.000 1.031 6 E CA -0.397 56.016 56.400 0.022 0.000 0.911 6 E CB 0.392 30.144 29.700 0.088 0.000 0.986 6 E HN 0.773 nan 8.360 nan 0.000 0.446 7 c N 4.688 123.258 118.600 -0.049 0.000 2.703 7 c HA 0.051 4.621 4.570 0.000 0.000 0.411 7 c C 0.811 174.945 174.090 0.074 0.000 1.290 7 c CA -0.350 55.978 56.329 -0.002 0.000 2.054 7 c CB -0.144 42.318 42.510 -0.081 0.000 2.732 7 c HN 0.742 nan 8.230 nan 0.000 0.650 8 K N 1.840 122.274 120.400 0.056 0.000 2.451 8 K HA 0.332 4.652 4.320 0.000 0.000 0.280 8 K C 0.358 176.850 176.600 -0.180 0.000 1.020 8 K CA -0.109 56.162 56.287 -0.028 0.000 1.008 8 K CB 0.356 32.868 32.500 0.020 0.000 0.917 8 K HN 0.852 nan 8.250 nan 0.000 0.478 9 A N 4.564 127.108 122.820 -0.460 0.000 2.566 9 A HA -0.003 4.317 4.320 0.000 0.000 0.245 9 A C -0.434 176.916 177.584 -0.389 0.000 1.056 9 A CA 0.360 51.851 52.037 -0.910 0.000 0.757 9 A CB -0.716 17.670 19.000 -1.024 0.000 0.979 9 A HN 0.921 nan 8.150 nan 0.000 0.508 10 Y N 0.514 120.816 120.300 0.003 0.000 4.490 10 Y HA -0.299 4.251 4.550 -0.000 0.000 0.233 10 Y C 1.807 177.736 175.900 0.050 0.000 1.101 10 Y CA 0.989 59.147 58.100 0.096 0.000 2.010 10 Y CB -2.616 35.966 38.460 0.202 0.000 1.622 10 Y HN 0.984 nan 8.280 nan 0.000 0.675 11 S N -1.557 114.198 115.700 0.092 0.000 2.527 11 S HA 0.025 4.495 4.470 0.000 0.000 0.222 11 S C 0.786 175.431 174.600 0.075 0.000 0.985 11 S CA 0.552 58.801 58.200 0.081 0.000 0.921 11 S CB 0.230 63.464 63.200 0.056 0.000 0.772 11 S HN 0.391 nan 8.310 nan 0.000 0.529 12 Q N 1.333 121.142 119.800 0.015 0.000 2.851 12 Q HA 0.308 4.648 4.340 0.000 0.000 0.331 12 Q C -2.273 173.596 176.000 -0.220 0.000 0.979 12 Q CA -1.857 53.861 55.803 -0.142 0.000 0.955 12 Q CB 1.030 29.600 28.738 -0.281 0.000 1.298 12 Q HN 0.368 nan 8.270 nan 0.000 0.432 13 P HA -0.182 nan 4.420 nan 0.000 0.229 13 P C 0.748 178.101 177.300 0.087 0.000 1.150 13 P CA 1.287 64.452 63.100 0.108 0.000 0.765 13 P CB 0.132 31.921 31.700 0.149 0.000 0.783 14 H N -1.570 117.566 119.070 0.111 0.000 2.525 14 H HA 0.136 4.693 4.556 0.001 0.000 0.275 14 H C 0.857 176.254 175.328 0.116 0.000 0.984 14 H CA -0.183 55.926 56.048 0.102 0.000 1.264 14 H CB -0.583 29.226 29.762 0.078 0.000 1.432 14 H HN 0.116 nan 8.280 nan 0.000 0.549 15 Q N 2.802 122.392 119.800 -0.350 0.000 2.274 15 Q HA 0.268 4.608 4.340 0.000 0.000 0.280 15 Q C -0.249 175.840 176.000 0.148 0.000 1.047 15 Q CA -0.165 55.572 55.803 -0.111 0.000 0.907 15 Q CB 0.781 29.364 28.738 -0.258 0.000 1.171 15 Q HN 0.349 nan 8.270 nan 0.000 0.381 16 V N 0.795 120.836 119.914 0.212 0.000 3.046 16 V HA 0.842 4.962 4.120 0.000 0.000 0.316 16 V C -0.684 175.589 176.094 0.299 0.000 1.104 16 V CA -0.758 61.681 62.300 0.231 0.000 1.006 16 V CB 2.091 33.985 31.823 0.119 0.000 1.058 16 V HN 0.700 nan 8.190 nan 0.000 0.440 17 S N 2.247 118.014 115.700 0.111 0.000 2.478 17 S HA 0.697 5.168 4.470 0.000 0.000 0.312 17 S C -0.714 173.789 174.600 -0.162 0.000 1.094 17 S CA -0.724 57.487 58.200 0.018 0.000 1.081 17 S CB 0.580 63.582 63.200 -0.330 0.000 1.007 17 S HN 0.777 nan 8.310 nan 0.000 0.475 18 L N 5.209 126.222 121.223 -0.349 0.000 2.276 18 L HA 0.513 4.853 4.340 0.000 0.000 0.286 18 L C 0.366 176.898 176.870 -0.563 0.000 1.061 18 L CA -0.618 53.898 54.840 -0.540 0.000 0.807 18 L CB 0.823 42.335 42.059 -0.911 0.000 1.177 18 L HN 0.624 nan 8.230 nan 0.000 0.429 19 N N 1.512 120.087 118.700 -0.209 0.000 2.258 19 N HA 0.253 4.994 4.740 0.000 0.000 0.299 19 N C -1.021 174.490 175.510 0.001 0.000 1.047 19 N CA -0.131 52.863 53.050 -0.094 0.000 0.814 19 N CB 2.307 40.653 38.487 -0.235 0.000 1.413 19 N HN 0.446 nan 8.380 nan 0.000 0.478 20 S N 1.927 117.571 115.700 -0.093 0.000 2.825 20 S HA 0.458 4.928 4.470 0.000 0.000 0.242 20 S C 0.581 175.043 174.600 -0.230 0.000 0.980 20 S CA 0.398 58.467 58.200 -0.218 0.000 1.107 20 S CB -0.864 62.081 63.200 -0.425 0.000 1.172 20 S HN 0.945 nan 8.310 nan 0.000 0.483 21 G N 1.190 109.924 108.800 -0.109 0.000 2.284 21 G HA2 -0.084 3.876 3.960 0.000 0.000 0.201 21 G HA3 -0.084 3.876 3.960 0.000 0.000 0.201 21 G C -0.311 174.729 174.900 0.233 0.000 0.998 21 G CA 0.300 45.441 45.100 0.068 0.000 0.651 21 G HN 1.288 nan 8.290 nan 0.000 0.489 22 Y N -1.862 118.442 120.300 0.007 0.000 2.741 22 Y HA 0.714 5.265 4.550 0.000 0.000 0.339 22 Y C -0.512 175.439 175.900 0.085 0.000 1.226 22 Y CA -1.482 56.635 58.100 0.028 0.000 1.072 22 Y CB 0.038 38.520 38.460 0.036 0.000 1.331 22 Y HN 0.421 nan 8.280 nan 0.000 0.453 23 H N 1.826 120.943 119.070 0.078 0.000 2.848 23 H HA 0.351 4.907 4.556 0.000 0.000 0.317 23 H C -0.055 175.332 175.328 0.099 0.000 1.046 23 H CA 0.338 56.361 56.048 -0.042 0.000 1.470 23 H CB 0.556 30.255 29.762 -0.106 0.000 1.483 23 H HN 0.647 nan 8.280 nan 0.000 0.548 24 F N 1.013 120.542 119.950 -0.701 0.000 2.834 24 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 24 F C -0.472 175.063 175.800 -0.441 0.000 1.056 24 F CA -0.726 57.010 58.000 -0.441 0.000 1.178 24 F CB 0.004 38.780 39.000 -0.373 0.000 1.037 24 F HN 0.457 nan 8.300 nan 0.000 0.580 25 c N 0.486 118.333 118.600 -1.255 0.000 3.311 25 c HA 0.792 5.362 4.570 0.000 0.000 0.325 25 c C 0.610 174.437 174.090 -0.438 0.000 1.352 25 c CA -0.501 55.411 56.329 -0.694 0.000 1.308 25 c CB 1.203 43.316 42.510 -0.662 0.000 1.619 25 c HN 0.696 nan 8.230 nan 0.000 0.469 26 G N -0.266 108.482 108.800 -0.085 0.000 2.613 26 G HA2 0.840 4.800 3.960 0.000 0.000 0.303 26 G HA3 0.840 4.800 3.960 0.000 0.000 0.303 26 G C -0.384 174.521 174.900 0.008 0.000 1.312 26 G CA 0.119 45.279 45.100 0.100 0.000 1.036 26 G HN 1.445 nan 8.290 nan 0.000 0.513 27 G N -1.880 106.967 108.800 0.077 0.000 2.506 27 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 27 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 27 G C -1.436 173.540 174.900 0.127 0.000 1.425 27 G CA -0.302 44.840 45.100 0.070 0.000 0.788 27 G HN 0.877 nan 8.290 nan 0.000 0.490 28 S N -0.353 115.434 115.700 0.145 0.000 2.647 28 S HA 0.465 4.935 4.470 0.000 0.000 0.300 28 S C -0.623 174.087 174.600 0.182 0.000 1.129 28 S CA -0.487 57.837 58.200 0.206 0.000 1.029 28 S CB 1.583 64.914 63.200 0.218 0.000 1.007 28 S HN 0.791 nan 8.310 nan 0.000 0.484 29 L N 5.221 126.562 121.223 0.198 0.000 2.410 29 L HA 0.285 4.625 4.340 0.000 0.000 0.273 29 L C 0.857 177.825 176.870 0.162 0.000 1.144 29 L CA 0.447 55.389 54.840 0.169 0.000 0.863 29 L CB 0.756 42.910 42.059 0.158 0.000 1.140 29 L HN 0.608 nan 8.230 nan 0.000 0.463 30 V N 0.855 120.861 119.914 0.154 0.000 3.643 30 V HA 0.486 4.606 4.120 0.000 0.000 0.280 30 V C -0.023 176.140 176.094 0.114 0.000 1.351 30 V CA 0.631 63.002 62.300 0.119 0.000 1.073 30 V CB -1.143 30.741 31.823 0.103 0.000 0.863 30 V HN 0.958 nan 8.190 nan 0.000 0.436 31 N N -0.761 118.026 118.700 0.145 0.000 3.356 31 N HA 0.099 4.839 4.740 0.000 0.000 0.246 31 N C 0.481 176.069 175.510 0.130 0.000 1.480 31 N CA -0.163 52.967 53.050 0.133 0.000 0.877 31 N CB 0.380 38.955 38.487 0.147 0.000 1.431 31 N HN 0.161 nan 8.380 nan 0.000 0.500 32 E N -0.873 119.389 120.200 0.103 0.000 2.267 32 E HA -0.170 4.180 4.350 0.000 0.000 0.197 32 E C 0.001 176.629 176.600 0.046 0.000 0.998 32 E CA 1.232 57.674 56.400 0.070 0.000 0.830 32 E CB -0.362 29.370 29.700 0.053 0.000 0.751 32 E HN 0.519 nan 8.360 nan 0.000 0.491 33 N N -0.965 117.780 118.700 0.075 0.000 2.227 33 N HA 0.089 4.829 4.740 0.000 0.000 0.196 33 N C -0.799 174.531 175.510 -0.300 0.000 1.142 33 N CA 0.199 53.193 53.050 -0.093 0.000 0.887 33 N CB 0.466 38.900 38.487 -0.088 0.000 1.022 33 N HN 0.120 nan 8.380 nan 0.000 0.500 34 W N 0.589 121.894 121.300 0.009 0.000 2.844 34 W HA 0.590 5.253 4.660 0.004 0.000 0.340 34 W C -0.539 175.993 176.519 0.022 0.000 1.093 34 W CA -0.577 56.771 57.345 0.005 0.000 1.212 34 W CB 1.299 30.750 29.460 -0.015 0.000 1.422 34 W HN -0.448 nan 8.180 nan 0.000 0.515 35 V N 2.831 122.906 119.914 0.269 0.000 2.656 35 V HA 0.513 4.633 4.120 0.000 0.000 0.307 35 V C -0.724 175.487 176.094 0.195 0.000 1.051 35 V CA -1.135 61.275 62.300 0.182 0.000 0.893 35 V CB 1.847 33.731 31.823 0.101 0.000 0.999 35 V HN 0.298 nan 8.190 nan 0.000 0.426 36 V N 3.810 123.819 119.914 0.159 0.000 2.394 36 V HA 0.704 4.824 4.120 0.000 0.000 0.282 36 V C 0.210 176.366 176.094 0.104 0.000 1.031 36 V CA 0.262 62.647 62.300 0.141 0.000 0.881 36 V CB 1.608 33.509 31.823 0.130 0.000 0.982 36 V HN 0.969 nan 8.190 nan 0.000 0.451 37 S N 3.264 119.013 115.700 0.081 0.000 2.903 37 S HA 0.891 5.361 4.470 0.000 0.000 0.314 37 S C -0.533 174.061 174.600 -0.010 0.000 1.177 37 S CA 0.059 58.273 58.200 0.024 0.000 0.859 37 S CB 1.780 64.971 63.200 -0.014 0.000 1.265 37 S HN 1.049 nan 8.310 nan 0.000 0.584 38 A N 0.511 123.282 122.820 -0.081 0.000 2.310 38 A HA 0.751 5.071 4.320 0.000 0.000 0.299 38 A C 1.101 178.564 177.584 -0.201 0.000 1.147 38 A CA 0.119 52.082 52.037 -0.125 0.000 0.818 38 A CB 0.486 19.392 19.000 -0.156 0.000 1.096 38 A HN 1.299 nan 8.150 nan 0.000 0.495 39 A N 0.968 123.619 122.820 -0.282 0.000 2.019 39 A HA -0.137 4.183 4.320 0.000 0.000 0.219 39 A C 1.709 179.019 177.584 -0.458 0.000 1.164 39 A CA 1.699 53.430 52.037 -0.509 0.000 0.644 39 A CB -0.920 17.399 19.000 -1.134 0.000 0.805 39 A HN 1.074 nan 8.150 nan 0.000 0.449 40 H N -2.302 116.589 119.070 -0.298 0.000 2.563 40 H HA 0.023 4.578 4.556 -0.000 0.000 0.272 40 H C 1.047 176.416 175.328 0.069 0.000 1.005 40 H CA 1.159 57.191 56.048 -0.026 0.000 1.171 40 H CB -0.554 29.269 29.762 0.102 0.000 1.351 40 H HN 0.382 nan 8.280 nan 0.000 0.602 41 c N 1.156 119.584 118.600 -0.286 0.000 2.754 41 c HA 0.115 4.685 4.570 0.000 0.000 0.276 41 c C 0.680 174.837 174.090 0.111 0.000 1.264 41 c CA -0.753 55.524 56.329 -0.086 0.000 1.700 41 c CB -2.201 40.191 42.510 -0.196 0.000 1.885 41 c HN 0.538 nan 8.230 nan 0.000 0.607 42 Y N 2.976 123.255 120.300 -0.035 0.000 2.805 42 Y HA 0.208 4.759 4.550 0.000 0.000 0.337 42 Y C 0.385 176.285 175.900 0.000 0.000 1.252 42 Y CA 1.024 59.119 58.100 -0.008 0.000 1.515 42 Y CB 0.173 38.615 38.460 -0.031 0.000 1.305 42 Y HN 0.248 nan 8.280 nan 0.000 0.600 43 K N 2.692 122.451 120.400 -1.069 0.000 2.569 43 K HA 0.133 4.453 4.320 0.000 0.000 0.259 43 K C 0.442 176.435 176.600 -1.011 0.000 0.932 43 K CA 0.021 55.813 56.287 -0.825 0.000 0.833 43 K CB 1.885 34.132 32.500 -0.422 0.000 1.340 43 K HN 0.649 nan 8.250 nan 0.000 0.429 44 S N 1.404 116.732 115.700 -0.620 0.000 2.400 44 S HA -0.167 4.304 4.470 0.000 0.000 0.232 44 S C 0.772 175.255 174.600 -0.196 0.000 1.025 44 S CA 0.973 59.003 58.200 -0.283 0.000 0.993 44 S CB -0.031 63.128 63.200 -0.069 0.000 0.808 44 S HN 0.558 nan 8.310 nan 0.000 0.478 45 R N -0.551 119.828 120.500 -0.202 0.000 2.604 45 R HA 0.728 5.068 4.340 0.000 0.000 0.281 45 R C -1.853 174.369 176.300 -0.129 0.000 1.020 45 R CA -0.501 55.520 56.100 -0.132 0.000 0.899 45 R CB 2.180 32.424 30.300 -0.094 0.000 1.205 45 R HN 0.125 nan 8.270 nan 0.000 0.450 46 V N 2.524 122.384 119.914 -0.090 0.000 3.049 46 V HA 0.884 5.004 4.120 0.000 0.000 0.309 46 V C -1.336 174.722 176.094 -0.060 0.000 1.148 46 V CA -0.377 61.895 62.300 -0.047 0.000 0.990 46 V CB 2.313 34.147 31.823 0.019 0.000 1.039 46 V HN 0.996 nan 8.190 nan 0.000 0.430 47 A N 4.510 127.288 122.820 -0.070 0.000 2.274 47 A HA 0.740 5.060 4.320 0.000 0.000 0.309 47 A C -0.728 176.771 177.584 -0.142 0.000 1.226 47 A CA -0.388 51.581 52.037 -0.112 0.000 0.853 47 A CB 1.014 19.917 19.000 -0.161 0.000 1.146 47 A HN 1.001 nan 8.150 nan 0.000 0.518 48 V N 4.511 124.361 119.914 -0.107 0.000 2.364 48 V HA 0.301 4.421 4.120 0.000 0.000 0.272 48 V C 0.314 176.361 176.094 -0.077 0.000 1.036 48 V CA -0.304 61.942 62.300 -0.089 0.000 0.880 48 V CB 0.786 32.585 31.823 -0.041 0.000 0.991 48 V HN 0.871 nan 8.190 nan 0.000 0.460 49 R N 5.334 125.757 120.500 -0.128 0.000 2.239 49 R HA 0.609 4.949 4.340 0.000 0.000 0.332 49 R C -1.254 175.092 176.300 0.077 0.000 0.988 49 R CA -0.593 55.461 56.100 -0.077 0.000 0.859 49 R CB 1.081 31.151 30.300 -0.383 0.000 1.148 49 R HN 0.479 nan 8.270 nan 0.000 0.482 50 L N 0.381 121.709 121.223 0.174 0.000 2.332 50 L HA 0.552 4.892 4.340 0.000 0.000 0.269 50 L C 1.323 178.325 176.870 0.221 0.000 1.016 50 L CA -0.201 54.750 54.840 0.185 0.000 0.809 50 L CB 1.333 43.483 42.059 0.151 0.000 1.280 50 L HN 0.804 nan 8.230 nan 0.000 0.447 51 G N -0.299 108.653 108.800 0.254 0.000 2.221 51 G HA2 -0.195 3.765 3.960 0.000 0.000 0.265 51 G HA3 -0.195 3.765 3.960 0.000 0.000 0.265 51 G C 0.062 175.179 174.900 0.362 0.000 1.041 51 G CA -0.170 45.106 45.100 0.294 0.000 0.807 51 G HN 0.472 nan 8.290 nan 0.000 0.502 52 E N -1.484 118.948 120.200 0.387 0.000 2.214 52 E HA 0.589 4.939 4.350 0.000 0.000 0.274 52 E C 0.629 177.521 176.600 0.486 0.000 0.977 52 E CA -0.640 55.975 56.400 0.359 0.000 0.827 52 E CB 1.825 31.602 29.700 0.128 0.000 1.130 52 E HN 0.419 nan 8.360 nan 0.000 0.394 53 H N 1.015 120.223 119.070 0.231 0.000 1.955 53 H HA 0.147 4.703 4.556 -0.000 0.000 0.196 53 H C -0.257 175.237 175.328 0.276 0.000 0.891 53 H CA 0.165 56.285 56.048 0.120 0.000 1.001 53 H CB 0.648 30.232 29.762 -0.297 0.000 1.195 53 H HN 0.286 nan 8.280 nan 0.000 0.384 54 N N 1.668 120.397 118.700 0.048 0.000 2.501 54 N HA 0.103 4.844 4.740 0.000 0.000 0.245 54 N C 0.879 176.343 175.510 -0.075 0.000 0.974 54 N CA -0.163 52.872 53.050 -0.025 0.000 0.941 54 N CB 0.726 39.217 38.487 0.007 0.000 1.122 54 N HN 0.595 nan 8.380 nan 0.000 0.507 55 I N 0.208 120.619 120.570 -0.264 0.000 3.334 55 I HA 0.064 4.234 4.170 0.000 0.000 0.282 55 I C 0.832 176.841 176.117 -0.180 0.000 1.313 55 I CA 0.534 61.605 61.300 -0.382 0.000 1.396 55 I CB 0.057 37.569 38.000 -0.814 0.000 1.054 55 I HN 0.045 nan 8.210 nan 0.000 0.495 56 K N 1.166 121.504 120.400 -0.103 0.000 2.354 56 K HA 0.387 4.707 4.320 0.000 0.000 0.194 56 K C 0.157 176.750 176.600 -0.011 0.000 1.038 56 K CA 0.261 56.520 56.287 -0.046 0.000 1.052 56 K CB 1.254 33.733 32.500 -0.034 0.000 0.861 56 K HN 0.208 nan 8.250 nan 0.000 0.535 57 V N 1.605 121.517 119.914 -0.004 0.000 2.656 57 V HA 0.224 4.344 4.120 0.000 0.000 0.307 57 V C -0.186 175.920 176.094 0.020 0.000 1.051 57 V CA -0.847 61.461 62.300 0.012 0.000 0.893 57 V CB 2.051 33.885 31.823 0.019 0.000 0.999 57 V HN -0.021 nan 8.190 nan 0.000 0.426 58 T N 3.723 118.284 114.554 0.010 0.000 2.779 58 T HA 0.207 4.557 4.350 0.000 0.000 0.296 58 T C 0.822 175.515 174.700 -0.012 0.000 0.938 58 T CA 0.029 62.123 62.100 -0.011 0.000 1.119 58 T CB 0.724 69.570 68.868 -0.036 0.000 0.891 58 T HN 0.820 nan 8.240 nan 0.000 0.526 59 E N 1.544 121.735 120.200 -0.015 0.000 2.447 59 E HA 0.291 4.641 4.350 0.000 0.000 0.204 59 E C 1.677 178.228 176.600 -0.082 0.000 0.977 59 E CA 0.156 56.550 56.400 -0.011 0.000 0.950 59 E CB 0.495 30.232 29.700 0.061 0.000 0.975 59 E HN 0.897 nan 8.360 nan 0.000 0.496 60 G N 1.255 109.981 108.800 -0.122 0.000 2.175 60 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 60 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 60 G C 1.150 175.906 174.900 -0.240 0.000 0.982 60 G CA 0.656 45.662 45.100 -0.156 0.000 0.641 60 G HN 0.373 nan 8.290 nan 0.000 0.527 61 S N -0.419 115.072 115.700 -0.349 0.000 2.535 61 S HA 0.412 4.882 4.470 0.000 0.000 0.214 61 S C 0.587 175.058 174.600 -0.215 0.000 0.980 61 S CA 0.653 58.494 58.200 -0.598 0.000 0.907 61 S CB 0.591 63.004 63.200 -1.312 0.000 0.790 61 S HN 0.525 nan 8.310 nan 0.000 0.510 62 E N 1.814 121.936 120.200 -0.131 0.000 2.390 62 E HA 0.430 4.780 4.350 0.000 0.000 0.261 62 E C -0.343 176.202 176.600 -0.091 0.000 1.076 62 E CA 0.139 56.511 56.400 -0.048 0.000 0.905 62 E CB 0.348 29.991 29.700 -0.095 0.000 0.984 62 E HN 0.365 nan 8.360 nan 0.000 0.427 63 Q N 1.392 121.228 119.800 0.060 0.000 2.269 63 Q HA 0.320 4.660 4.340 0.000 0.000 0.263 63 Q C -1.377 174.819 176.000 0.327 0.000 0.983 63 Q CA -0.558 55.290 55.803 0.074 0.000 0.777 63 Q CB 1.149 29.936 28.738 0.083 0.000 1.273 63 Q HN 0.365 nan 8.270 nan 0.000 0.440 64 F N 3.674 123.613 119.950 -0.018 0.000 2.385 64 F HA 0.535 5.062 4.527 -0.000 0.000 0.360 64 F C 0.096 175.880 175.800 -0.027 0.000 1.122 64 F CA -1.132 56.852 58.000 -0.026 0.000 1.090 64 F CB 0.615 39.597 39.000 -0.031 0.000 1.150 64 F HN 0.342 nan 8.300 nan 0.000 0.472 65 I N 2.627 123.276 120.570 0.133 0.000 2.499 65 I HA 0.250 4.421 4.170 0.000 0.000 0.288 65 I C -0.074 176.041 176.117 -0.003 0.000 1.048 65 I CA -0.833 60.496 61.300 0.049 0.000 1.062 65 I CB 2.308 40.323 38.000 0.024 0.000 1.238 65 I HN 0.482 nan 8.210 nan 0.000 0.426 66 S N 3.854 119.545 115.700 -0.015 0.000 2.584 66 S HA 0.418 4.888 4.470 0.000 0.000 0.273 66 S C 0.242 174.804 174.600 -0.063 0.000 1.311 66 S CA -0.727 57.449 58.200 -0.041 0.000 1.034 66 S CB 1.338 64.517 63.200 -0.034 0.000 0.939 66 S HN 0.679 nan 8.310 nan 0.000 0.513 67 S N 1.509 117.165 115.700 -0.074 0.000 2.593 67 S HA 0.377 4.847 4.470 0.000 0.000 0.269 67 S C 0.843 175.386 174.600 -0.095 0.000 1.334 67 S CA -0.166 57.976 58.200 -0.097 0.000 1.015 67 S CB 0.971 64.120 63.200 -0.085 0.000 0.912 67 S HN 1.346 nan 8.310 nan 0.000 0.541 68 S N 0.565 116.190 115.700 -0.125 0.000 2.632 68 S HA 0.386 4.856 4.470 0.000 0.000 0.237 68 S C 0.218 174.768 174.600 -0.083 0.000 1.037 68 S CA -0.756 57.383 58.200 -0.102 0.000 1.009 68 S CB -0.031 63.096 63.200 -0.123 0.000 0.974 68 S HN 0.772 nan 8.310 nan 0.000 0.544 69 R N 0.306 120.749 120.500 -0.095 0.000 2.561 69 R HA 0.573 4.913 4.340 0.000 0.000 0.266 69 R C -2.208 174.111 176.300 0.031 0.000 1.091 69 R CA -0.504 55.585 56.100 -0.017 0.000 0.927 69 R CB 2.400 32.691 30.300 -0.016 0.000 1.240 69 R HN 0.111 nan 8.270 nan 0.000 0.449 70 V N 4.645 124.635 119.914 0.127 0.000 2.447 70 V HA 0.485 4.606 4.120 0.000 0.000 0.292 70 V C -0.436 175.860 176.094 0.337 0.000 1.021 70 V CA -0.577 61.846 62.300 0.204 0.000 0.850 70 V CB 1.738 33.630 31.823 0.116 0.000 1.005 70 V HN 0.600 nan 8.190 nan 0.000 0.426 71 I N 4.720 125.487 120.570 0.328 0.000 2.390 71 I HA 0.506 4.677 4.170 0.000 0.000 0.283 71 I C 0.420 176.745 176.117 0.348 0.000 1.016 71 I CA -0.530 60.964 61.300 0.323 0.000 1.151 71 I CB 1.355 39.550 38.000 0.326 0.000 1.293 71 I HN 0.462 nan 8.210 nan 0.000 0.458 72 R N 3.426 124.034 120.500 0.180 0.000 2.594 72 R HA 0.176 4.516 4.340 0.000 0.000 0.272 72 R C 0.430 176.769 176.300 0.065 0.000 1.074 72 R CA -0.554 55.577 56.100 0.053 0.000 1.105 72 R CB 0.466 30.677 30.300 -0.150 0.000 1.008 72 R HN 0.511 nan 8.270 nan 0.000 0.472 73 H N 4.893 123.808 119.070 -0.258 0.000 3.001 73 H HA -0.011 4.544 4.556 -0.001 0.000 0.334 73 H C -1.451 173.706 175.328 -0.285 0.000 1.034 73 H CA -1.140 54.485 56.048 -0.705 0.000 1.420 73 H CB 1.258 30.501 29.762 -0.865 0.000 1.405 73 H HN 0.445 nan 8.280 nan 0.000 0.593 74 P HA -0.127 nan 4.420 nan 0.000 0.221 74 P C 0.354 177.644 177.300 -0.018 0.000 1.145 74 P CA 1.039 64.019 63.100 -0.200 0.000 0.795 74 P CB 0.510 32.081 31.700 -0.215 0.000 0.775 75 N N -1.468 117.341 118.700 0.182 0.000 2.251 75 N HA 0.008 4.748 4.740 0.000 0.000 0.217 75 N C 0.212 175.834 175.510 0.186 0.000 1.124 75 N CA -0.379 52.799 53.050 0.212 0.000 0.843 75 N CB -0.371 38.264 38.487 0.246 0.000 1.024 75 N HN 0.209 nan 8.380 nan 0.000 0.501 76 Y N 2.994 123.335 120.300 0.068 0.000 2.610 76 Y HA 0.063 4.612 4.550 -0.001 0.000 0.332 76 Y C 0.211 176.106 175.900 -0.007 0.000 1.201 76 Y CA -0.655 57.439 58.100 -0.010 0.000 1.465 76 Y CB 0.447 38.889 38.460 -0.030 0.000 1.283 76 Y HN -0.033 nan 8.280 nan 0.000 0.563 77 S N 2.809 118.052 115.700 -0.762 0.000 2.779 77 S HA 0.282 4.752 4.470 0.000 0.000 0.293 77 S C 0.447 174.514 174.600 -0.888 0.000 1.150 77 S CA -0.250 57.579 58.200 -0.619 0.000 1.057 77 S CB 0.952 64.011 63.200 -0.235 0.000 1.021 77 S HN 0.830 nan 8.310 nan 0.000 0.485 78 S N 2.660 117.878 115.700 -0.802 0.000 2.402 78 S HA -0.224 4.247 4.470 0.000 0.000 0.229 78 S C 1.768 176.204 174.600 -0.274 0.000 1.021 78 S CA 1.081 58.996 58.200 -0.474 0.000 0.974 78 S CB -1.250 61.854 63.200 -0.161 0.000 0.800 78 S HN 1.060 nan 8.310 nan 0.000 0.484 79 Y N 3.836 123.983 120.300 -0.256 0.000 2.207 79 Y HA -0.081 4.468 4.550 -0.000 0.000 0.287 79 Y C 1.433 177.188 175.900 -0.240 0.000 1.156 79 Y CA 1.421 59.399 58.100 -0.202 0.000 1.182 79 Y CB -1.133 37.232 38.460 -0.158 0.000 0.979 79 Y HN 0.632 nan 8.280 nan 0.000 0.521 80 N N 0.360 118.407 118.700 -1.088 0.000 2.238 80 N HA 0.202 4.942 4.740 0.000 0.000 0.235 80 N C -0.197 174.882 175.510 -0.719 0.000 1.209 80 N CA 0.242 52.735 53.050 -0.928 0.000 0.879 80 N CB -0.071 37.752 38.487 -1.106 0.000 1.136 80 N HN 0.362 nan 8.380 nan 0.000 0.517 81 I N 0.321 120.543 120.570 -0.580 0.000 6.224 81 I HA -0.310 3.860 4.170 0.000 0.000 0.126 81 I C -0.594 175.422 176.117 -0.168 0.000 1.640 81 I CA 0.628 61.725 61.300 -0.340 0.000 2.446 81 I CB -1.651 36.067 38.000 -0.469 0.000 3.098 81 I HN 0.419 nan 8.210 nan 0.000 0.277 82 D N 2.300 122.558 120.400 -0.237 0.000 2.264 82 D HA 0.230 4.870 4.640 0.000 0.000 0.249 82 D C 0.816 177.148 176.300 0.053 0.000 1.070 82 D CA 0.036 53.986 54.000 -0.083 0.000 0.912 82 D CB 0.572 41.275 40.800 -0.161 0.000 1.193 82 D HN 0.247 nan 8.370 nan 0.000 0.427 83 N N 2.357 121.120 118.700 0.106 0.000 2.738 83 N HA -0.226 4.514 4.740 0.000 0.000 0.249 83 N C -0.952 174.571 175.510 0.021 0.000 1.047 83 N CA 0.479 53.555 53.050 0.043 0.000 0.707 83 N CB -0.971 37.477 38.487 -0.065 0.000 0.937 83 N HN 0.507 nan 8.380 nan 0.000 0.545 84 D N 1.148 121.603 120.400 0.092 0.000 2.671 84 D HA 0.353 4.993 4.640 0.000 0.000 0.228 84 D C 0.069 176.293 176.300 -0.126 0.000 1.102 84 D CA 0.088 54.131 54.000 0.071 0.000 1.044 84 D CB -0.293 40.643 40.800 0.228 0.000 1.113 84 D HN 0.499 nan 8.370 nan 0.000 0.480 85 I N 1.399 121.795 120.570 -0.291 0.000 2.769 85 I HA 0.474 4.644 4.170 0.000 0.000 0.298 85 I C -1.502 174.540 176.117 -0.126 0.000 1.128 85 I CA -0.942 60.194 61.300 -0.272 0.000 1.031 85 I CB 1.851 39.496 38.000 -0.592 0.000 1.235 85 I HN 0.083 nan 8.210 nan 0.000 0.423 86 M N 7.186 126.819 119.600 0.055 0.000 2.470 86 M HA 0.512 4.992 4.480 0.000 0.000 0.285 86 M C -2.305 174.159 176.300 0.274 0.000 1.213 86 M CA -0.619 54.803 55.300 0.202 0.000 0.901 86 M CB 2.289 34.945 32.600 0.093 0.000 1.718 86 M HN 0.493 nan 8.290 nan 0.000 0.469 87 L N 4.563 125.995 121.223 0.349 0.000 2.329 87 L HA 0.640 4.980 4.340 0.000 0.000 0.279 87 L C -1.170 175.912 176.870 0.353 0.000 1.014 87 L CA -0.690 54.342 54.840 0.321 0.000 0.814 87 L CB 2.069 44.240 42.059 0.188 0.000 1.257 87 L HN 0.663 nan 8.230 nan 0.000 0.424 88 I N 3.496 124.249 120.570 0.305 0.000 2.418 88 I HA 0.330 4.500 4.170 0.000 0.000 0.287 88 I C -0.311 175.755 176.117 -0.085 0.000 1.008 88 I CA -0.605 60.764 61.300 0.115 0.000 1.104 88 I CB 1.965 39.992 38.000 0.045 0.000 1.264 88 I HN 0.489 nan 8.210 nan 0.000 0.438 89 K N 7.043 127.183 120.400 -0.434 0.000 2.183 89 K HA 0.559 4.879 4.320 0.000 0.000 0.274 89 K C -0.905 175.391 176.600 -0.506 0.000 1.009 89 K CA -0.591 55.092 56.287 -1.006 0.000 0.888 89 K CB 1.095 32.750 32.500 -1.408 0.000 1.078 89 K HN 0.556 nan 8.250 nan 0.000 0.459 90 L N 3.503 124.460 121.223 -0.444 0.000 2.349 90 L HA 0.061 4.401 4.340 0.000 0.000 0.275 90 L C 1.703 178.446 176.870 -0.212 0.000 1.115 90 L CA -0.296 54.402 54.840 -0.238 0.000 0.820 90 L CB 1.453 43.417 42.059 -0.159 0.000 1.135 90 L HN 0.879 nan 8.230 nan 0.000 0.445 91 S N 1.665 117.283 115.700 -0.137 0.000 2.419 91 S HA -0.114 4.356 4.470 0.000 0.000 0.233 91 S C 0.450 175.000 174.600 -0.084 0.000 1.016 91 S CA 0.628 58.766 58.200 -0.104 0.000 0.974 91 S CB -0.286 62.873 63.200 -0.069 0.000 0.786 91 S HN 0.741 nan 8.310 nan 0.000 0.492 92 K N 0.886 121.242 120.400 -0.074 0.000 2.498 92 K HA 0.559 4.879 4.320 0.000 0.000 0.254 92 K C -3.485 173.085 176.600 -0.050 0.000 0.933 92 K CA -2.523 53.734 56.287 -0.051 0.000 0.806 92 K CB 1.644 34.127 32.500 -0.028 0.000 1.301 92 K HN -0.124 nan 8.250 nan 0.000 0.432 93 P HA -0.031 nan 4.420 nan 0.000 0.266 93 P C -0.481 176.816 177.300 -0.004 0.000 1.195 93 P CA -0.040 63.046 63.100 -0.023 0.000 0.768 93 P CB 0.904 32.599 31.700 -0.008 0.000 0.838 94 A N 3.469 126.294 122.820 0.008 0.000 2.371 94 A HA 0.346 4.666 4.320 0.000 0.000 0.257 94 A C 0.426 178.028 177.584 0.030 0.000 1.089 94 A CA -0.063 51.991 52.037 0.027 0.000 0.794 94 A CB -0.348 18.678 19.000 0.045 0.000 1.029 94 A HN 0.517 nan 8.150 nan 0.000 0.488 95 T N 3.477 118.050 114.554 0.032 0.000 2.729 95 T HA 0.385 4.735 4.350 0.000 0.000 0.296 95 T C 0.128 174.849 174.700 0.035 0.000 0.928 95 T CA 0.057 62.173 62.100 0.027 0.000 1.045 95 T CB -0.152 68.729 68.868 0.022 0.000 0.902 95 T HN 0.405 nan 8.240 nan 0.000 0.500 96 L N 5.491 126.731 121.223 0.029 0.000 2.360 96 L HA 0.386 4.726 4.340 0.000 0.000 0.276 96 L C 0.624 177.497 176.870 0.005 0.000 1.121 96 L CA -0.384 54.472 54.840 0.027 0.000 0.845 96 L CB 0.012 42.087 42.059 0.027 0.000 1.143 96 L HN 0.777 nan 8.230 nan 0.000 0.452 97 N N -0.096 118.598 118.700 -0.010 0.000 3.635 97 N HA 0.157 4.897 4.740 0.000 0.000 0.347 97 N C 0.381 175.797 175.510 -0.156 0.000 1.596 97 N CA -0.550 52.459 53.050 -0.067 0.000 0.778 97 N CB 0.126 38.584 38.487 -0.049 0.000 2.436 97 N HN 0.149 nan 8.380 nan 0.000 0.569 98 T N -0.712 113.634 114.554 -0.346 0.000 2.833 98 T HA -0.051 4.299 4.350 0.000 0.000 0.269 98 T C 0.566 174.881 174.700 -0.642 0.000 1.054 98 T CA 1.701 63.449 62.100 -0.586 0.000 1.135 98 T CB -0.473 67.804 68.868 -0.984 0.000 0.869 98 T HN 0.464 nan 8.240 nan 0.000 0.466 99 Y N -0.202 120.013 120.300 -0.142 0.000 2.481 99 Y HA 0.427 4.977 4.550 0.000 0.000 0.258 99 Y C 0.571 176.483 175.900 0.020 0.000 1.103 99 Y CA -0.660 57.350 58.100 -0.150 0.000 1.287 99 Y CB 0.504 38.771 38.460 -0.322 0.000 1.108 99 Y HN -0.088 nan 8.280 nan 0.000 0.529 100 V N 2.042 122.030 119.914 0.124 0.000 2.409 100 V HA 0.426 4.546 4.120 0.000 0.000 0.290 100 V C -0.847 175.300 176.094 0.089 0.000 1.017 100 V CA -0.839 61.537 62.300 0.126 0.000 0.841 100 V CB 1.352 33.247 31.823 0.120 0.000 1.003 100 V HN 0.103 nan 8.190 nan 0.000 0.426 101 Q N 6.157 126.024 119.800 0.112 0.000 2.315 101 Q HA 0.449 4.789 4.340 0.000 0.000 0.273 101 Q C -2.858 173.227 176.000 0.142 0.000 1.053 101 Q CA -1.807 54.057 55.803 0.102 0.000 0.817 101 Q CB 3.745 32.533 28.738 0.084 0.000 1.326 101 Q HN 0.437 nan 8.270 nan 0.000 0.423 102 P HA 0.084 nan 4.420 nan 0.000 0.274 102 P C -0.806 176.550 177.300 0.094 0.000 1.231 102 P CA -0.287 62.887 63.100 0.122 0.000 0.790 102 P CB 1.238 32.995 31.700 0.094 0.000 0.951 103 V N 2.048 121.998 119.914 0.061 0.000 2.472 103 V HA 0.572 4.692 4.120 0.000 0.000 0.290 103 V C 0.045 176.118 176.094 -0.034 0.000 1.037 103 V CA -0.775 61.481 62.300 -0.072 0.000 0.908 103 V CB 1.006 32.619 31.823 -0.350 0.000 0.985 103 V HN 0.793 nan 8.190 nan 0.000 0.454 104 A N 6.800 129.598 122.820 -0.037 0.000 2.371 104 A HA 0.587 4.908 4.320 0.000 0.000 0.257 104 A C -0.128 177.447 177.584 -0.014 0.000 1.089 104 A CA -0.402 51.626 52.037 -0.014 0.000 0.794 104 A CB 0.143 19.136 19.000 -0.012 0.000 1.029 104 A HN 0.911 nan 8.150 nan 0.000 0.488 105 L N 3.244 124.471 121.223 0.006 0.000 2.436 105 L HA 0.289 4.630 4.340 0.000 0.000 0.265 105 L C -1.637 175.242 176.870 0.015 0.000 1.168 105 L CA -1.678 53.174 54.840 0.021 0.000 0.815 105 L CB 0.701 42.780 42.059 0.033 0.000 1.109 105 L HN 0.554 nan 8.230 nan 0.000 0.462 106 P HA 0.008 nan 4.420 nan 0.000 0.267 106 P C 0.226 177.531 177.300 0.009 0.000 1.205 106 P CA -0.184 62.922 63.100 0.011 0.000 0.765 106 P CB 1.003 32.714 31.700 0.018 0.000 0.828 107 S N 1.950 117.648 115.700 -0.003 0.000 2.428 107 S HA 0.019 4.489 4.470 0.000 0.000 0.230 107 S C 0.886 175.482 174.600 -0.007 0.000 1.014 107 S CA 0.574 58.771 58.200 -0.004 0.000 0.957 107 S CB -0.550 62.645 63.200 -0.009 0.000 0.784 107 S HN 0.760 nan 8.310 nan 0.000 0.499 108 S N -1.125 114.567 115.700 -0.013 0.000 2.611 108 S HA 0.513 4.983 4.470 0.000 0.000 0.268 108 S C -0.693 173.888 174.600 -0.031 0.000 1.156 108 S CA -1.036 57.153 58.200 -0.020 0.000 0.817 108 S CB 0.403 63.589 63.200 -0.024 0.000 1.122 108 S HN 0.308 nan 8.310 nan 0.000 0.466 109 c N 1.990 120.566 118.600 -0.040 0.000 2.652 109 c HA 0.777 5.348 4.570 0.000 0.000 0.412 109 c C 1.249 175.282 174.090 -0.095 0.000 1.294 109 c CA 0.044 56.334 56.329 -0.065 0.000 2.127 109 c CB -0.318 42.157 42.510 -0.059 0.000 2.691 109 c HN 1.021 nan 8.230 nan 0.000 0.615 110 A N 5.366 128.095 122.820 -0.152 0.000 2.301 110 A HA 0.674 4.994 4.320 0.000 0.000 0.298 110 A C -1.668 175.806 177.584 -0.184 0.000 1.185 110 A CA -0.837 51.099 52.037 -0.169 0.000 0.830 110 A CB -0.042 18.829 19.000 -0.215 0.000 1.112 110 A HN 0.808 nan 8.150 nan 0.000 0.508 111 P HA 0.414 nan 4.420 nan 0.000 0.276 111 P C 0.006 177.241 177.300 -0.108 0.000 1.252 111 P CA -0.217 62.822 63.100 -0.101 0.000 0.802 111 P CB 0.899 32.560 31.700 -0.066 0.000 1.035 112 A N 0.204 122.980 122.820 -0.073 0.000 2.520 112 A HA 0.393 4.713 4.320 0.000 0.000 0.235 112 A C 1.438 178.987 177.584 -0.059 0.000 1.065 112 A CA 0.952 52.953 52.037 -0.060 0.000 0.764 112 A CB -1.402 17.586 19.000 -0.020 0.000 1.002 112 A HN 0.948 nan 8.150 nan 0.000 0.502 113 G N 0.937 109.699 108.800 -0.062 0.000 2.258 113 G HA2 -0.212 3.748 3.960 0.000 0.000 0.233 113 G HA3 -0.212 3.748 3.960 0.000 0.000 0.233 113 G C 0.514 175.378 174.900 -0.060 0.000 1.006 113 G CA 0.418 45.486 45.100 -0.053 0.000 0.620 113 G HN 1.311 nan 8.290 nan 0.000 0.511 114 T N 2.326 116.831 114.554 -0.082 0.000 2.853 114 T HA 0.442 4.792 4.350 0.000 0.000 0.298 114 T C 0.422 175.075 174.700 -0.079 0.000 0.978 114 T CA 0.620 62.671 62.100 -0.083 0.000 1.152 114 T CB 1.112 69.911 68.868 -0.115 0.000 0.914 114 T HN 0.406 nan 8.240 nan 0.000 0.539 115 M N 4.664 124.234 119.600 -0.050 0.000 2.146 115 M HA 0.385 4.866 4.480 0.000 0.000 0.357 115 M C -0.817 175.464 176.300 -0.032 0.000 1.261 115 M CA -0.383 54.898 55.300 -0.032 0.000 1.106 115 M CB -0.536 32.064 32.600 0.000 0.000 1.612 115 M HN 0.732 nan 8.290 nan 0.000 0.470 116 c N 1.434 120.013 118.600 -0.035 0.000 3.119 116 c HA 0.887 5.457 4.570 0.000 0.000 0.359 116 c C -0.237 173.852 174.090 -0.002 0.000 1.486 116 c CA -0.724 55.586 56.329 -0.033 0.000 1.556 116 c CB 2.386 44.854 42.510 -0.070 0.000 2.063 116 c HN 0.806 nan 8.230 nan 0.000 0.454 117 T N 0.708 115.261 114.554 -0.001 0.000 2.861 117 T HA 0.618 4.968 4.350 0.000 0.000 0.287 117 T C -1.129 173.566 174.700 -0.009 0.000 1.003 117 T CA -0.273 61.838 62.100 0.018 0.000 0.977 117 T CB 1.620 70.516 68.868 0.047 0.000 0.996 117 T HN 0.636 nan 8.240 nan 0.000 0.448 118 V N 3.186 123.087 119.914 -0.022 0.000 2.769 118 V HA 0.928 5.049 4.120 0.000 0.000 0.312 118 V C -0.863 175.196 176.094 -0.059 0.000 1.061 118 V CA -0.345 61.941 62.300 -0.024 0.000 0.931 118 V CB 2.061 33.877 31.823 -0.011 0.000 1.010 118 V HN 1.118 nan 8.190 nan 0.000 0.433 119 S N 3.663 119.318 115.700 -0.074 0.000 2.618 119 S HA 1.044 5.514 4.470 0.000 0.000 0.277 119 S C -0.376 174.093 174.600 -0.220 0.000 1.138 119 S CA -0.171 57.914 58.200 -0.192 0.000 0.844 119 S CB 1.797 64.847 63.200 -0.251 0.000 1.127 119 S HN 2.055 nan 8.310 nan 0.000 0.474 120 G N -0.499 108.072 108.800 -0.382 0.000 2.316 120 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 120 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 120 G C -1.501 173.121 174.900 -0.463 0.000 1.399 120 G CA -0.779 44.101 45.100 -0.366 0.000 0.833 120 G HN 0.644 nan 8.290 nan 0.000 0.565 121 W N 1.281 122.493 121.300 -0.146 0.000 3.067 121 W HA 0.412 5.072 4.660 -0.000 0.000 0.417 121 W C 1.002 177.457 176.519 -0.108 0.000 1.029 121 W CA -0.145 57.048 57.345 -0.252 0.000 1.992 121 W CB 0.846 29.937 29.460 -0.616 0.000 1.122 121 W HN 0.814 nan 8.180 nan 0.000 0.681 122 G N 1.154 110.050 108.800 0.160 0.000 2.553 122 G HA2 -0.048 3.912 3.960 0.000 0.000 0.278 122 G HA3 -0.048 3.912 3.960 0.000 0.000 0.278 122 G C -0.064 174.903 174.900 0.112 0.000 1.349 122 G CA -0.457 44.748 45.100 0.176 0.000 1.037 122 G HN -0.002 nan 8.290 nan 0.000 0.508 123 N N -0.854 117.912 118.700 0.109 0.000 2.412 123 N HA 0.031 4.771 4.740 0.000 0.000 0.258 123 N C 1.460 177.003 175.510 0.056 0.000 1.236 123 N CA 0.828 53.926 53.050 0.080 0.000 0.882 123 N CB 0.997 39.532 38.487 0.079 0.000 1.066 123 N HN 0.456 nan 8.380 nan 0.000 0.465 124 T N 0.755 115.335 114.554 0.043 0.000 3.022 124 T HA 0.111 4.461 4.350 0.000 0.000 0.250 124 T C 1.072 175.791 174.700 0.032 0.000 1.060 124 T CA -0.046 62.072 62.100 0.029 0.000 1.013 124 T CB -0.398 68.481 68.868 0.018 0.000 0.982 124 T HN 0.632 nan 8.240 nan 0.000 0.508 125 M N 1.347 120.969 119.600 0.036 0.000 2.436 125 M HA -0.173 4.307 4.480 0.000 0.000 0.197 125 M C 0.079 176.396 176.300 0.027 0.000 0.442 125 M CA 0.555 55.875 55.300 0.033 0.000 0.473 125 M CB -1.837 30.785 32.600 0.037 0.000 1.685 125 M HN 0.474 nan 8.290 nan 0.000 0.835 126 S N -1.619 114.095 115.700 0.024 0.000 2.540 126 S HA 0.552 5.022 4.470 0.000 0.000 0.275 126 S C 0.635 175.246 174.600 0.019 0.000 1.123 126 S CA -0.360 57.852 58.200 0.021 0.000 0.907 126 S CB 1.984 65.196 63.200 0.020 0.000 1.081 126 S HN 0.201 nan 8.310 nan 0.000 0.476 127 S N 2.380 118.090 115.700 0.017 0.000 2.561 127 S HA 0.021 4.491 4.470 0.000 0.000 0.225 127 S C 1.317 175.926 174.600 0.015 0.000 0.977 127 S CA 0.819 59.029 58.200 0.015 0.000 0.926 127 S CB -0.033 63.175 63.200 0.013 0.000 0.769 127 S HN 0.784 nan 8.310 nan 0.000 0.533 128 T N 1.686 116.250 114.554 0.016 0.000 3.033 128 T HA 0.317 4.667 4.350 0.000 0.000 0.248 128 T C 0.826 175.537 174.700 0.019 0.000 1.040 128 T CA 0.432 62.542 62.100 0.018 0.000 1.133 128 T CB 0.035 68.914 68.868 0.018 0.000 0.895 128 T HN 0.351 nan 8.240 nan 0.000 0.465 129 A N 2.354 125.185 122.820 0.018 0.000 2.354 129 A HA 0.409 4.729 4.320 0.000 0.000 0.281 129 A C -0.391 177.199 177.584 0.010 0.000 1.174 129 A CA -0.445 51.601 52.037 0.014 0.000 0.828 129 A CB 0.084 19.090 19.000 0.010 0.000 1.099 129 A HN 0.149 nan 8.150 nan 0.000 0.516 130 D N 3.058 123.461 120.400 0.006 0.000 2.441 130 D HA 0.304 4.944 4.640 0.000 0.000 0.221 130 D C 1.465 177.767 176.300 0.003 0.000 1.156 130 D CA 0.471 54.475 54.000 0.007 0.000 0.896 130 D CB 0.745 41.550 40.800 0.008 0.000 1.028 130 D HN 0.517 nan 8.370 nan 0.000 0.509 131 G N 3.205 112.016 108.800 0.018 0.000 2.501 131 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 131 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 131 G C 1.113 176.077 174.900 0.107 0.000 1.114 131 G CA 0.271 45.395 45.100 0.040 0.000 0.757 131 G HN 0.472 nan 8.290 nan 0.000 0.559 132 D N 0.284 120.726 120.400 0.070 0.000 2.264 132 D HA 0.004 4.644 4.640 0.000 0.000 0.208 132 D C 0.923 177.296 176.300 0.121 0.000 0.966 132 D CA 0.844 54.885 54.000 0.068 0.000 0.864 132 D CB 0.204 41.006 40.800 0.004 0.000 0.933 132 D HN 0.318 nan 8.370 nan 0.000 0.499 133 K N 0.894 121.306 120.400 0.021 0.000 2.235 133 K HA 0.251 4.572 4.320 0.000 0.000 0.266 133 K C -0.415 176.006 176.600 -0.298 0.000 0.980 133 K CA -1.058 55.106 56.287 -0.204 0.000 0.849 133 K CB 2.264 34.630 32.500 -0.222 0.000 1.098 133 K HN -0.147 nan 8.250 nan 0.000 0.445 134 L N 3.660 124.566 121.223 -0.528 0.000 2.706 134 L HA -0.137 4.203 4.340 0.000 0.000 0.282 134 L C -0.294 176.284 176.870 -0.486 0.000 1.219 134 L CA 1.192 55.532 54.840 -0.834 0.000 0.935 134 L CB 0.075 41.685 42.059 -0.748 0.000 1.204 134 L HN 0.486 nan 8.230 nan 0.000 0.491 135 Q N 4.341 123.850 119.800 -0.484 0.000 2.222 135 Q HA 0.398 4.738 4.340 0.000 0.000 0.252 135 Q C -0.798 174.951 176.000 -0.418 0.000 0.926 135 Q CA -0.345 55.242 55.803 -0.360 0.000 0.899 135 Q CB 1.847 30.435 28.738 -0.251 0.000 1.250 135 Q HN 0.694 nan 8.270 nan 0.000 0.441 136 c N 2.082 120.329 118.600 -0.588 0.000 2.561 136 c HA 0.786 5.356 4.570 0.000 0.000 0.319 136 c C -0.765 172.918 174.090 -0.677 0.000 1.198 136 c CA -0.608 55.328 56.329 -0.654 0.000 1.665 136 c CB 1.451 43.489 42.510 -0.786 0.000 2.258 136 c HN 0.759 nan 8.230 nan 0.000 0.493 137 L N 3.850 124.920 121.223 -0.255 0.000 2.493 137 L HA 0.520 4.860 4.340 0.000 0.000 0.265 137 L C -1.304 175.633 176.870 0.111 0.000 0.954 137 L CA -0.076 54.764 54.840 -0.000 0.000 0.844 137 L CB 1.543 43.620 42.059 0.031 0.000 1.302 137 L HN 0.622 nan 8.230 nan 0.000 0.405 138 N N 6.097 124.931 118.700 0.223 0.000 2.419 138 N HA 0.591 5.331 4.740 0.000 0.000 0.264 138 N C -0.850 174.785 175.510 0.208 0.000 1.031 138 N CA -0.062 53.098 53.050 0.184 0.000 0.951 138 N CB 1.394 39.996 38.487 0.192 0.000 1.101 138 N HN 0.699 nan 8.380 nan 0.000 0.488 139 I N -0.789 119.830 120.570 0.082 0.000 2.647 139 I HA 0.684 4.854 4.170 0.000 0.000 0.295 139 I C -2.885 173.159 176.117 -0.123 0.000 1.078 139 I CA -2.417 58.857 61.300 -0.043 0.000 1.048 139 I CB 3.212 41.185 38.000 -0.045 0.000 1.239 139 I HN 0.167 nan 8.210 nan 0.000 0.421 140 P HA 0.458 nan 4.420 nan 0.000 0.290 140 P C -0.589 176.630 177.300 -0.135 0.000 1.275 140 P CA -0.495 62.507 63.100 -0.163 0.000 0.841 140 P CB 2.127 33.725 31.700 -0.170 0.000 1.042 141 I N 2.368 122.877 120.570 -0.102 0.000 2.588 141 I HA 0.114 4.284 4.170 0.000 0.000 0.283 141 I C 0.872 176.964 176.117 -0.041 0.000 1.119 141 I CA -0.276 60.987 61.300 -0.062 0.000 1.419 141 I CB 0.155 38.033 38.000 -0.204 0.000 1.394 141 I HN 0.126 nan 8.210 nan 0.000 0.562 142 L N 5.090 126.325 121.223 0.019 0.000 2.399 142 L HA 0.329 4.669 4.340 0.000 0.000 0.265 142 L C 0.688 177.571 176.870 0.022 0.000 1.089 142 L CA -0.598 54.239 54.840 -0.004 0.000 0.802 142 L CB 1.462 43.511 42.059 -0.016 0.000 1.180 142 L HN 0.687 nan 8.230 nan 0.000 0.454 143 S N -0.099 115.607 115.700 0.010 0.000 2.584 143 S HA -0.037 4.433 4.470 0.000 0.000 0.270 143 S C 0.820 175.461 174.600 0.067 0.000 1.346 143 S CA -0.221 58.005 58.200 0.043 0.000 1.018 143 S CB 0.417 63.636 63.200 0.032 0.000 0.899 143 S HN 0.586 nan 8.310 nan 0.000 0.542 144 Y N 2.266 122.577 120.300 0.018 0.000 2.224 144 Y HA -0.126 4.426 4.550 0.002 0.000 0.289 144 Y C 2.784 178.696 175.900 0.021 0.000 1.146 144 Y CA 2.102 60.221 58.100 0.031 0.000 1.182 144 Y CB -0.843 37.635 38.460 0.030 0.000 0.983 144 Y HN 0.831 nan 8.280 nan 0.000 0.524 145 S N -0.146 115.598 115.700 0.073 0.000 2.359 145 S HA -0.223 4.247 4.470 0.000 0.000 0.224 145 S C 1.777 176.315 174.600 -0.104 0.000 1.035 145 S CA 1.996 60.196 58.200 0.000 0.000 1.018 145 S CB -0.540 62.690 63.200 0.050 0.000 0.876 145 S HN 0.617 nan 8.310 nan 0.000 0.448 146 D N 0.259 120.608 120.400 -0.086 0.000 2.144 146 D HA -0.052 4.588 4.640 0.000 0.000 0.200 146 D C 2.151 178.347 176.300 -0.173 0.000 0.978 146 D CA 0.932 54.867 54.000 -0.109 0.000 0.833 146 D CB -0.802 39.952 40.800 -0.076 0.000 0.961 146 D HN 0.448 nan 8.370 nan 0.000 0.470 147 c N 1.114 119.598 118.600 -0.193 0.000 2.442 147 c HA -0.097 4.473 4.570 0.000 0.000 0.279 147 c C 2.450 176.383 174.090 -0.260 0.000 1.237 147 c CA 0.952 57.155 56.329 -0.209 0.000 1.722 147 c CB -1.213 41.193 42.510 -0.173 0.000 2.056 147 c HN 0.366 nan 8.230 nan 0.000 0.469 148 N N 0.445 118.883 118.700 -0.437 0.000 2.223 148 N HA -0.175 4.565 4.740 0.000 0.000 0.185 148 N C 1.699 177.102 175.510 -0.178 0.000 1.016 148 N CA 1.271 54.112 53.050 -0.348 0.000 0.863 148 N CB -0.756 37.397 38.487 -0.556 0.000 0.983 148 N HN 0.699 nan 8.380 nan 0.000 0.429 149 N N 0.248 118.838 118.700 -0.184 0.000 2.188 149 N HA -0.075 4.665 4.740 0.000 0.000 0.184 149 N C 1.328 176.730 175.510 -0.180 0.000 1.018 149 N CA 0.976 53.948 53.050 -0.131 0.000 0.858 149 N CB 0.063 38.485 38.487 -0.109 0.000 0.989 149 N HN 0.137 nan 8.380 nan 0.000 0.426 150 S N -0.550 114.966 115.700 -0.306 0.000 2.383 150 S HA -0.065 4.405 4.470 0.000 0.000 0.227 150 S C -0.185 174.012 174.600 -0.672 0.000 1.026 150 S CA 0.948 58.810 58.200 -0.563 0.000 0.981 150 S CB -0.063 62.631 63.200 -0.843 0.000 0.818 150 S HN 0.393 nan 8.310 nan 0.000 0.472 151 Y N 0.613 120.845 120.300 -0.113 0.000 2.662 151 Y HA 0.411 4.961 4.550 -0.000 0.000 0.358 151 Y C -2.965 172.932 175.900 -0.005 0.000 1.041 151 Y CA -3.530 54.536 58.100 -0.056 0.000 1.184 151 Y CB -0.137 38.303 38.460 -0.033 0.000 1.114 151 Y HN -0.017 nan 8.280 nan 0.000 0.650 152 P HA 0.012 nan 4.420 nan 0.000 0.258 152 P C 1.050 178.415 177.300 0.109 0.000 1.172 152 P CA 1.750 64.899 63.100 0.082 0.000 0.762 152 P CB 0.479 32.220 31.700 0.068 0.000 0.764 153 G N 3.602 112.463 108.800 0.101 0.000 2.166 153 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 153 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 153 G C 0.732 175.702 174.900 0.116 0.000 0.986 153 G CA 0.165 45.332 45.100 0.112 0.000 0.683 153 G HN 0.456 nan 8.290 nan 0.000 0.527 154 M N -0.391 119.293 119.600 0.141 0.000 2.371 154 M HA 0.365 4.845 4.480 0.000 0.000 0.246 154 M C 0.520 176.934 176.300 0.190 0.000 1.103 154 M CA 0.286 55.665 55.300 0.131 0.000 1.010 154 M CB 0.069 32.764 32.600 0.158 0.000 1.457 154 M HN 0.110 nan 8.290 nan 0.000 0.486 155 I N 1.953 122.640 120.570 0.194 0.000 2.321 155 I HA 0.234 4.404 4.170 0.000 0.000 0.291 155 I C 0.964 177.227 176.117 0.243 0.000 0.998 155 I CA -0.108 61.323 61.300 0.220 0.000 1.227 155 I CB 0.768 38.842 38.000 0.124 0.000 1.368 155 I HN 0.147 nan 8.210 nan 0.000 0.466 156 T N 2.158 116.832 114.554 0.200 0.000 2.893 156 T HA 0.264 4.614 4.350 0.000 0.000 0.279 156 T C 1.169 175.961 174.700 0.152 0.000 0.991 156 T CA -0.741 61.448 62.100 0.148 0.000 0.950 156 T CB 0.980 69.901 68.868 0.087 0.000 1.223 156 T HN 0.662 nan 8.240 nan 0.000 0.585 157 N N -0.069 118.680 118.700 0.081 0.000 2.512 157 N HA -0.002 4.738 4.740 0.000 0.000 0.183 157 N C 1.372 176.909 175.510 0.046 0.000 1.073 157 N CA 0.410 53.486 53.050 0.044 0.000 0.911 157 N CB -0.071 38.405 38.487 -0.019 0.000 0.964 157 N HN 0.648 nan 8.380 nan 0.000 0.447 158 A N 0.330 123.200 122.820 0.084 0.000 2.460 158 A HA 0.377 4.698 4.320 0.000 0.000 0.258 158 A C 0.427 178.152 177.584 0.234 0.000 1.300 158 A CA -0.392 51.733 52.037 0.147 0.000 0.913 158 A CB 0.005 19.143 19.000 0.231 0.000 1.031 158 A HN 0.215 nan 8.150 nan 0.000 0.512 159 M N -0.553 119.174 119.600 0.212 0.000 2.619 159 M HA 0.716 5.196 4.480 0.000 0.000 0.297 159 M C -1.038 175.417 176.300 0.259 0.000 1.229 159 M CA -0.830 54.576 55.300 0.176 0.000 0.860 159 M CB 2.456 35.147 32.600 0.152 0.000 1.741 159 M HN 0.347 nan 8.290 nan 0.000 0.462 160 F N -1.013 119.002 119.950 0.109 0.000 2.641 160 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 160 F C -1.720 174.124 175.800 0.072 0.000 1.105 160 F CA -1.315 56.739 58.000 0.090 0.000 0.964 160 F CB 0.691 39.743 39.000 0.087 0.000 1.294 160 F HN 0.540 nan 8.300 nan 0.000 0.442 161 c N 2.576 121.325 118.600 0.248 0.000 2.366 161 c HA 0.985 5.555 4.570 0.000 0.000 0.345 161 c C 0.229 174.498 174.090 0.299 0.000 1.209 161 c CA 0.068 56.467 56.329 0.118 0.000 2.050 161 c CB 0.490 43.003 42.510 0.006 0.000 2.359 161 c HN 1.126 nan 8.230 nan 0.000 0.527 162 A N 1.918 124.900 122.820 0.269 0.000 2.549 162 A HA 0.975 5.295 4.320 0.000 0.000 0.297 162 A C -0.133 177.495 177.584 0.075 0.000 1.061 162 A CA 0.400 52.542 52.037 0.175 0.000 0.690 162 A CB 1.265 20.356 19.000 0.152 0.000 1.287 162 A HN 2.125 nan 8.150 nan 0.000 0.402 163 G N -0.251 108.457 108.800 -0.153 0.000 2.236 163 G HA2 0.341 4.301 3.960 0.000 0.000 0.231 163 G HA3 0.341 4.301 3.960 0.000 0.000 0.231 163 G C -1.716 172.812 174.900 -0.621 0.000 1.334 163 G CA -0.346 44.592 45.100 -0.270 0.000 1.137 163 G HN 1.284 nan 8.290 nan 0.000 0.482 164 Y N 0.592 120.911 120.300 0.032 0.000 2.329 164 Y HA 0.551 5.102 4.550 0.001 0.000 0.328 164 Y C 1.382 177.280 175.900 -0.003 0.000 0.992 164 Y CA -0.804 57.305 58.100 0.014 0.000 1.151 164 Y CB 1.737 40.209 38.460 0.019 0.000 1.150 164 Y HN 0.425 nan 8.280 nan 0.000 0.450 165 L N 1.896 123.167 121.223 0.079 0.000 2.353 165 L HA -0.186 4.154 4.340 0.000 0.000 0.220 165 L C 1.948 178.846 176.870 0.047 0.000 1.133 165 L CA 1.534 56.389 54.840 0.024 0.000 0.798 165 L CB -0.123 41.927 42.059 -0.015 0.000 0.922 165 L HN 0.747 nan 8.230 nan 0.000 0.445 166 E N 0.246 120.502 120.200 0.094 0.000 2.435 166 E HA 0.178 4.528 4.350 0.000 0.000 0.195 166 E C 1.055 177.690 176.600 0.058 0.000 1.029 166 E CA 0.470 56.909 56.400 0.064 0.000 0.865 166 E CB 0.037 29.773 29.700 0.061 0.000 0.833 166 E HN 0.292 nan 8.360 nan 0.000 0.510 167 G N -0.179 108.675 108.800 0.089 0.000 2.795 167 G HA2 -0.011 3.949 3.960 0.000 0.000 0.664 167 G HA3 -0.011 3.949 3.960 0.000 0.000 0.664 167 G C 0.684 175.614 174.900 0.051 0.000 1.381 167 G CA -0.130 45.014 45.100 0.073 0.000 0.853 167 G HN 0.955 nan 8.290 nan 0.000 0.545 168 G N -1.254 107.574 108.800 0.046 0.000 2.284 168 G HA2 -0.137 3.823 3.960 0.000 0.000 0.230 168 G HA3 -0.137 3.823 3.960 0.000 0.000 0.230 168 G C 0.247 175.163 174.900 0.027 0.000 1.021 168 G CA 1.370 46.481 45.100 0.018 0.000 0.619 168 G HN 1.433 nan 8.290 nan 0.000 0.510 169 K N 0.549 120.994 120.400 0.074 0.000 2.541 169 K HA 0.621 4.941 4.320 0.000 0.000 0.250 169 K C -1.476 175.248 176.600 0.205 0.000 0.950 169 K CA -0.637 55.724 56.287 0.124 0.000 0.805 169 K CB 2.407 34.964 32.500 0.095 0.000 1.166 169 K HN 0.211 nan 8.250 nan 0.000 0.430 170 D N 0.473 120.963 120.400 0.150 0.000 2.755 170 D HA 0.121 4.761 4.640 0.000 0.000 0.277 170 D C -0.965 175.403 176.300 0.114 0.000 1.261 170 D CA -0.347 53.739 54.000 0.144 0.000 0.759 170 D CB 1.234 42.101 40.800 0.111 0.000 1.279 170 D HN 0.377 nan 8.370 nan 0.000 0.420 171 S N -0.253 115.521 115.700 0.124 0.000 2.686 171 S HA 0.789 5.259 4.470 0.000 0.000 0.270 171 S C 0.075 174.713 174.600 0.063 0.000 1.194 171 S CA -0.442 57.819 58.200 0.102 0.000 0.990 171 S CB 1.402 64.695 63.200 0.155 0.000 1.029 171 S HN 0.818 nan 8.310 nan 0.000 0.560 172 c N -0.753 117.887 118.600 0.068 0.000 3.293 172 c HA 0.416 4.986 4.570 0.000 0.000 0.362 172 c C -1.369 172.779 174.090 0.096 0.000 1.539 172 c CA -0.598 55.774 56.329 0.071 0.000 1.201 172 c CB 0.818 43.371 42.510 0.072 0.000 1.770 172 c HN 0.938 nan 8.230 nan 0.000 0.440 173 Q N 0.759 120.621 119.800 0.104 0.000 2.283 173 Q HA 0.340 4.681 4.340 0.000 0.000 0.301 173 Q C 1.062 177.157 176.000 0.158 0.000 1.063 173 Q CA 1.640 57.522 55.803 0.132 0.000 0.952 173 Q CB 0.017 28.827 28.738 0.120 0.000 1.166 173 Q HN 1.620 nan 8.270 nan 0.000 0.381 174 G N 3.198 112.108 108.800 0.184 0.000 2.254 174 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 174 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 174 G C 0.447 175.513 174.900 0.277 0.000 1.003 174 G CA 0.185 45.429 45.100 0.240 0.000 0.622 174 G HN 0.588 nan 8.290 nan 0.000 0.507 175 D N 0.990 121.504 120.400 0.190 0.000 2.346 175 D HA 0.201 4.841 4.640 0.000 0.000 0.206 175 D C 1.308 177.687 176.300 0.133 0.000 1.001 175 D CA 0.685 54.780 54.000 0.159 0.000 0.871 175 D CB 0.128 40.995 40.800 0.111 0.000 0.943 175 D HN 0.350 nan 8.370 nan 0.000 0.518 176 S N -0.190 115.593 115.700 0.138 0.000 2.599 176 S HA 0.218 4.688 4.470 0.000 0.000 0.303 176 S C 1.589 176.198 174.600 0.015 0.000 1.267 176 S CA 0.964 59.248 58.200 0.139 0.000 1.055 176 S CB 0.667 64.031 63.200 0.274 0.000 0.790 176 S HN 0.504 nan 8.310 nan 0.000 0.500 177 G N 2.259 111.069 108.800 0.016 0.000 2.253 177 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 177 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 177 G C 0.480 175.407 174.900 0.045 0.000 0.998 177 G CA 0.083 45.168 45.100 -0.024 0.000 0.621 177 G HN 1.164 nan 8.290 nan 0.000 0.524 178 G N 1.015 109.863 108.800 0.081 0.000 2.684 178 G HA2 0.547 4.507 3.960 0.000 0.000 0.255 178 G HA3 0.547 4.507 3.960 0.000 0.000 0.255 178 G C -1.765 173.210 174.900 0.126 0.000 1.219 178 G CA -0.015 45.145 45.100 0.101 0.000 0.901 178 G HN 0.430 nan 8.290 nan 0.000 0.548 179 P HA 0.382 nan 4.420 nan 0.000 0.284 179 P C -0.984 176.369 177.300 0.088 0.000 1.258 179 P CA -0.487 62.697 63.100 0.140 0.000 0.824 179 P CB 2.079 33.923 31.700 0.240 0.000 1.038 180 V N 2.851 122.795 119.914 0.049 0.000 2.398 180 V HA 0.176 4.297 4.120 0.000 0.000 0.282 180 V C 0.093 176.187 176.094 -0.000 0.000 1.014 180 V CA -0.628 61.653 62.300 -0.033 0.000 0.838 180 V CB 1.803 33.542 31.823 -0.141 0.000 1.018 180 V HN 0.267 nan 8.190 nan 0.000 0.432 181 V N 3.826 123.736 119.914 -0.007 0.000 2.435 181 V HA 0.453 4.573 4.120 0.000 0.000 0.290 181 V C -0.100 175.974 176.094 -0.033 0.000 1.030 181 V CA -0.370 61.910 62.300 -0.033 0.000 0.881 181 V CB 1.672 33.465 31.823 -0.050 0.000 0.983 181 V HN 0.929 nan 8.190 nan 0.000 0.445 182 c N 3.859 122.431 118.600 -0.047 0.000 2.322 182 c HA 0.430 5.000 4.570 0.000 0.000 0.324 182 c C 0.856 174.920 174.090 -0.043 0.000 1.249 182 c CA -1.039 55.259 56.329 -0.052 0.000 1.453 182 c CB -0.291 42.168 42.510 -0.085 0.000 2.145 182 c HN 1.081 nan 8.230 nan 0.000 0.466 183 N N 1.939 120.622 118.700 -0.029 0.000 2.727 183 N HA -0.205 4.535 4.740 0.000 0.000 0.249 183 N C 1.062 176.558 175.510 -0.023 0.000 1.048 183 N CA 0.779 53.816 53.050 -0.022 0.000 0.714 183 N CB -0.818 37.653 38.487 -0.027 0.000 0.959 183 N HN 1.435 nan 8.380 nan 0.000 0.544 184 G N -1.046 107.739 108.800 -0.025 0.000 2.199 184 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 184 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 184 G C -0.175 174.689 174.900 -0.060 0.000 0.982 184 G CA 0.769 45.849 45.100 -0.034 0.000 0.632 184 G HN 0.552 nan 8.290 nan 0.000 0.529 185 E N -0.765 119.400 120.200 -0.059 0.000 2.277 185 E HA 0.598 4.948 4.350 0.000 0.000 0.266 185 E C -0.815 175.747 176.600 -0.062 0.000 0.901 185 E CA -1.227 55.137 56.400 -0.060 0.000 0.782 185 E CB 2.205 31.884 29.700 -0.035 0.000 1.228 185 E HN 0.121 nan 8.360 nan 0.000 0.424 186 L N 2.893 124.085 121.223 -0.052 0.000 2.433 186 L HA 0.020 4.361 4.340 0.000 0.000 0.284 186 L C 0.718 177.613 176.870 0.042 0.000 1.120 186 L CA 0.629 55.460 54.840 -0.015 0.000 0.879 186 L CB 0.169 42.227 42.059 -0.001 0.000 1.232 186 L HN 0.475 nan 8.230 nan 0.000 0.454 187 Q N 3.478 123.309 119.800 0.051 0.000 2.373 187 Q HA 0.373 4.713 4.340 0.000 0.000 0.210 187 Q C 0.581 176.756 176.000 0.290 0.000 0.913 187 Q CA 0.670 56.526 55.803 0.089 0.000 0.911 187 Q CB 0.994 29.700 28.738 -0.054 0.000 1.040 187 Q HN 0.765 nan 8.270 nan 0.000 0.521 188 G N -0.368 108.602 108.800 0.283 0.000 2.672 188 G HA2 0.547 4.507 3.960 0.000 0.000 0.292 188 G HA3 0.547 4.507 3.960 0.000 0.000 0.292 188 G C -1.511 173.506 174.900 0.196 0.000 1.375 188 G CA -0.350 44.950 45.100 0.333 0.000 0.890 188 G HN -0.076 nan 8.290 nan 0.000 0.476 189 V N 0.676 120.710 119.914 0.201 0.000 2.531 189 V HA 0.322 4.442 4.120 0.000 0.000 0.301 189 V C 0.231 176.475 176.094 0.250 0.000 1.034 189 V CA -0.736 61.673 62.300 0.182 0.000 0.865 189 V CB 1.710 33.599 31.823 0.111 0.000 0.995 189 V HN 0.645 nan 8.190 nan 0.000 0.424 190 V N 4.050 124.131 119.914 0.278 0.000 2.509 190 V HA 0.063 4.183 4.120 0.000 0.000 0.297 190 V C 1.108 177.249 176.094 0.079 0.000 1.014 190 V CA 1.298 63.709 62.300 0.186 0.000 1.127 190 V CB 0.633 32.563 31.823 0.179 0.000 0.925 190 V HN 1.076 nan 8.190 nan 0.000 0.480 191 S N 4.922 120.556 115.700 -0.109 0.000 3.066 191 S HA 0.352 4.822 4.470 0.000 0.000 0.235 191 S C 0.049 174.692 174.600 0.072 0.000 0.995 191 S CA 0.086 58.336 58.200 0.084 0.000 0.835 191 S CB 0.515 63.778 63.200 0.106 0.000 0.814 191 S HN 0.893 nan 8.310 nan 0.000 0.594 192 W N -0.132 120.979 121.300 -0.315 0.000 2.874 192 W HA 0.622 5.281 4.660 -0.001 0.000 0.403 192 W C -0.556 175.781 176.519 -0.303 0.000 1.144 192 W CA -0.427 56.744 57.345 -0.290 0.000 1.175 192 W CB 0.313 29.601 29.460 -0.287 0.000 1.483 192 W HN 0.671 nan 8.180 nan 0.000 0.591 193 G N -0.441 108.436 108.800 0.129 0.000 2.358 193 G HA2 0.301 4.261 3.960 0.000 0.000 0.301 193 G HA3 0.301 4.261 3.960 0.000 0.000 0.301 193 G C -2.538 172.563 174.900 0.335 0.000 1.539 193 G CA -1.188 43.881 45.100 -0.053 0.000 0.893 193 G HN 0.606 nan 8.290 nan 0.000 0.636 194 Y N 1.676 122.099 120.300 0.206 0.000 2.504 194 Y HA 0.381 4.931 4.550 0.000 0.000 0.351 194 Y C 1.453 177.433 175.900 0.133 0.000 0.988 194 Y CA 0.371 58.589 58.100 0.197 0.000 1.239 194 Y CB 0.960 39.593 38.460 0.289 0.000 1.128 194 Y HN 1.494 nan 8.280 nan 0.000 0.525 195 G N 2.027 110.968 108.800 0.237 0.000 2.562 195 G HA2 -0.263 3.697 3.960 0.000 0.000 0.250 195 G HA3 -0.263 3.697 3.960 0.000 0.000 0.250 195 G C -1.228 173.745 174.900 0.122 0.000 1.269 195 G CA -0.455 44.733 45.100 0.147 0.000 0.919 195 G HN 0.723 nan 8.290 nan 0.000 0.574 196 c N -0.511 118.147 118.600 0.097 0.000 2.642 196 c HA 0.818 5.388 4.570 0.000 0.000 0.344 196 c C 1.086 175.220 174.090 0.074 0.000 1.110 196 c CA 0.920 57.296 56.329 0.079 0.000 1.298 196 c CB 0.530 43.082 42.510 0.070 0.000 1.827 196 c HN 2.719 nan 8.230 nan 0.000 0.467 197 A N 2.126 124.992 122.820 0.076 0.000 2.816 197 A HA -0.213 4.107 4.320 0.000 0.000 0.270 197 A C 0.136 177.761 177.584 0.069 0.000 1.413 197 A CA 1.483 53.566 52.037 0.077 0.000 0.866 197 A CB -1.827 17.213 19.000 0.067 0.000 1.032 197 A HN 0.888 nan 8.150 nan 0.000 0.642 198 E N 0.002 120.246 120.200 0.074 0.000 2.313 198 E HA 0.383 4.733 4.350 0.000 0.000 0.276 198 E C -2.451 174.180 176.600 0.053 0.000 1.031 198 E CA -2.105 54.335 56.400 0.068 0.000 0.857 198 E CB 0.400 30.154 29.700 0.089 0.000 1.040 198 E HN 0.290 nan 8.360 nan 0.000 0.408 199 P HA -0.058 nan 4.420 nan 0.000 0.262 199 P C 0.587 177.888 177.300 0.001 0.000 1.182 199 P CA 0.984 64.098 63.100 0.024 0.000 0.761 199 P CB 0.476 32.189 31.700 0.022 0.000 0.795 200 G N 2.705 111.487 108.800 -0.031 0.000 2.184 200 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 200 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 200 G C 0.257 175.046 174.900 -0.186 0.000 0.975 200 G CA -0.295 44.748 45.100 -0.095 0.000 0.642 200 G HN 0.583 nan 8.290 nan 0.000 0.536 201 N N 1.703 120.342 118.700 -0.102 0.000 2.918 201 N HA 0.336 5.076 4.740 0.000 0.000 0.270 201 N C -2.600 172.904 175.510 -0.010 0.000 1.536 201 N CA -0.824 52.173 53.050 -0.087 0.000 0.877 201 N CB 1.922 40.484 38.487 0.125 0.000 1.190 201 N HN 0.347 nan 8.380 nan 0.000 0.492 202 P HA 0.122 nan 4.420 nan 0.000 0.274 202 P C 0.521 177.784 177.300 -0.061 0.000 1.246 202 P CA -0.133 62.944 63.100 -0.038 0.000 0.795 202 P CB 1.058 32.715 31.700 -0.073 0.000 1.006 203 G N 0.174 108.923 108.800 -0.086 0.000 2.442 203 G HA2 0.409 4.369 3.960 0.000 0.000 0.249 203 G HA3 0.409 4.369 3.960 0.000 0.000 0.249 203 G C -0.500 174.052 174.900 -0.580 0.000 1.263 203 G CA -0.364 44.532 45.100 -0.341 0.000 0.846 203 G HN 0.346 nan 8.290 nan 0.000 0.555 204 V N 2.177 121.462 119.914 -1.049 0.000 2.513 204 V HA 0.494 4.614 4.120 0.000 0.000 0.299 204 V C -0.890 174.495 176.094 -1.181 0.000 1.035 204 V CA -0.659 60.974 62.300 -1.112 0.000 0.889 204 V CB 0.972 31.667 31.823 -1.879 0.000 0.988 204 V HN 0.646 nan 8.190 nan 0.000 0.440 205 Y N 1.397 121.263 120.300 -0.724 0.000 2.536 205 Y HA 0.729 5.279 4.550 -0.000 0.000 0.347 205 Y C 0.471 176.076 175.900 -0.491 0.000 1.000 205 Y CA -0.933 56.778 58.100 -0.649 0.000 1.051 205 Y CB 1.801 39.694 38.460 -0.946 0.000 1.259 205 Y HN 0.723 nan 8.280 nan 0.000 0.468 206 A N 2.283 125.086 122.820 -0.027 0.000 2.450 206 A HA 0.222 4.542 4.320 0.000 0.000 0.255 206 A C 0.115 177.844 177.584 0.242 0.000 1.096 206 A CA -0.582 51.523 52.037 0.113 0.000 0.778 206 A CB 0.027 19.080 19.000 0.089 0.000 1.031 206 A HN 0.717 nan 8.150 nan 0.000 0.494 207 K N 3.807 124.446 120.400 0.399 0.000 2.127 207 K HA 0.273 4.593 4.320 0.000 0.000 0.261 207 K C 0.670 177.566 176.600 0.492 0.000 1.129 207 K CA -0.333 56.269 56.287 0.525 0.000 0.993 207 K CB -0.023 32.734 32.500 0.429 0.000 1.410 207 K HN 0.515 nan 8.250 nan 0.000 0.380 208 V N 3.129 123.309 119.914 0.445 0.000 2.380 208 V HA -0.391 3.729 4.120 0.000 0.000 0.251 208 V C 2.418 178.705 176.094 0.322 0.000 1.063 208 V CA 2.051 64.598 62.300 0.412 0.000 1.055 208 V CB -1.140 30.841 31.823 0.263 0.000 0.657 208 V HN 1.002 nan 8.190 nan 0.000 0.455 209 c N 0.909 119.624 118.600 0.191 0.000 2.409 209 c HA -0.098 4.472 4.570 0.000 0.000 0.284 209 c C 2.362 176.476 174.090 0.040 0.000 1.354 209 c CA 0.785 57.170 56.329 0.094 0.000 1.787 209 c CB -1.749 40.782 42.510 0.035 0.000 1.900 209 c HN 0.733 nan 8.230 nan 0.000 0.520 210 I N -3.826 116.720 120.570 -0.041 0.000 3.793 210 I HA 0.343 4.513 4.170 0.000 0.000 0.315 210 I C 1.103 177.022 176.117 -0.330 0.000 1.275 210 I CA 0.397 61.561 61.300 -0.227 0.000 1.214 210 I CB -0.539 37.237 38.000 -0.373 0.000 1.018 210 I HN 0.098 nan 8.210 nan 0.000 0.439 211 F N 1.236 121.260 119.950 0.123 0.000 2.641 211 F HA 0.308 4.837 4.527 0.003 0.000 0.302 211 F C 1.832 177.767 175.800 0.225 0.000 1.098 211 F CA -0.303 57.823 58.000 0.211 0.000 1.318 211 F CB -0.633 38.516 39.000 0.248 0.000 1.035 211 F HN 0.048 nan 8.300 nan 0.000 0.551 212 N N 0.940 119.787 118.700 0.244 0.000 2.036 212 N HA -0.206 4.534 4.740 0.000 0.000 0.195 212 N C 1.342 176.934 175.510 0.137 0.000 1.037 212 N CA 1.928 55.073 53.050 0.158 0.000 0.855 212 N CB -0.219 38.320 38.487 0.085 0.000 1.033 212 N HN 0.296 nan 8.380 nan 0.000 0.423 213 D N 0.027 120.512 120.400 0.142 0.000 2.104 213 D HA -0.177 4.464 4.640 0.000 0.000 0.194 213 D C 1.736 178.131 176.300 0.159 0.000 0.994 213 D CA 0.766 54.838 54.000 0.119 0.000 0.830 213 D CB -0.439 40.430 40.800 0.115 0.000 0.959 213 D HN 0.394 nan 8.370 nan 0.000 0.452 214 W N 1.724 123.087 121.300 0.105 0.000 2.381 214 W HA -0.070 4.588 4.660 -0.004 0.000 0.301 214 W C 2.148 178.684 176.519 0.028 0.000 1.205 214 W CA 0.898 58.302 57.345 0.098 0.000 1.285 214 W CB -0.488 29.120 29.460 0.247 0.000 1.133 214 W HN -0.107 nan 8.180 nan 0.000 0.521 215 L N 0.142 121.385 121.223 0.033 0.000 1.994 215 L HA -0.263 4.077 4.340 0.000 0.000 0.208 215 L C 2.790 179.436 176.870 -0.373 0.000 1.071 215 L CA 2.324 57.014 54.840 -0.250 0.000 0.745 215 L CB -1.593 40.475 42.059 0.016 0.000 0.892 215 L HN 0.102 nan 8.230 nan 0.000 0.431 216 T N -4.010 110.422 114.554 -0.202 0.000 2.821 216 T HA -0.196 4.154 4.350 0.000 0.000 0.267 216 T C 2.068 176.615 174.700 -0.256 0.000 1.046 216 T CA 1.338 63.313 62.100 -0.208 0.000 1.139 216 T CB -0.443 68.365 68.868 -0.100 0.000 0.871 216 T HN 0.259 nan 8.240 nan 0.000 0.454 217 S N 1.305 116.867 115.700 -0.231 0.000 2.353 217 S HA -0.176 4.294 4.470 0.000 0.000 0.222 217 S C 2.251 176.652 174.600 -0.332 0.000 1.035 217 S CA 2.113 60.184 58.200 -0.215 0.000 1.025 217 S CB -1.285 61.831 63.200 -0.139 0.000 0.902 217 S HN 0.666 nan 8.310 nan 0.000 0.440 218 T N 2.549 116.767 114.554 -0.559 0.000 2.746 218 T HA -0.016 4.334 4.350 0.000 0.000 0.267 218 T C 1.832 176.088 174.700 -0.740 0.000 1.039 218 T CA 1.665 63.367 62.100 -0.662 0.000 1.142 218 T CB -0.341 67.889 68.868 -1.063 0.000 0.866 218 T HN 0.425 nan 8.240 nan 0.000 0.444 219 M N 0.734 119.753 119.600 -0.969 0.000 2.460 219 M HA 0.059 4.539 4.480 0.000 0.000 0.263 219 M C 2.540 178.565 176.300 -0.459 0.000 1.071 219 M CA 0.871 55.408 55.300 -1.272 0.000 1.096 219 M CB -0.327 31.529 32.600 -1.240 0.000 1.408 219 M HN 0.277 nan 8.290 nan 0.000 0.463 220 A N 0.092 122.733 122.820 -0.298 0.000 2.081 220 A HA 0.024 4.344 4.320 0.000 0.000 0.214 220 A C 1.470 179.024 177.584 -0.050 0.000 1.158 220 A CA 0.922 52.888 52.037 -0.118 0.000 0.724 220 A CB -0.524 18.411 19.000 -0.109 0.000 0.826 220 A HN 0.491 nan 8.150 nan 0.000 0.463 221 T N 0.000 114.505 114.554 -0.081 0.000 3.816 221 T HA 0.000 4.350 4.350 0.000 0.000 0.228 221 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 221 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 221 T HN 0.000 nan 8.240 nan 0.000 0.658