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 2h6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 T N 1.265 115.780 114.554 -0.064 0.000 2.699 2 T HA -0.105 4.231 4.350 -0.024 0.000 0.268 2 T C 1.710 176.361 174.700 -0.081 0.000 1.036 2 T CA 2.028 64.080 62.100 -0.079 0.000 1.147 2 T CB -0.551 68.272 68.868 -0.074 0.000 0.862 2 T HN 0.536 nan 8.240 nan 0.000 0.446 3 L N 1.173 122.356 121.223 -0.066 0.000 2.093 3 L HA -0.021 4.305 4.340 -0.024 0.000 0.208 3 L C 2.356 179.185 176.870 -0.069 0.000 1.085 3 L CA 1.706 56.509 54.840 -0.062 0.000 0.755 3 L CB -0.525 41.505 42.059 -0.048 0.000 0.904 3 L HN 0.108 nan 8.230 nan 0.000 0.435 4 E N -0.451 119.705 120.200 -0.073 0.000 2.107 4 E HA -0.127 4.208 4.350 -0.024 0.000 0.191 4 E C 2.294 178.817 176.600 -0.129 0.000 0.982 4 E CA 0.886 57.236 56.400 -0.084 0.000 0.809 4 E CB -0.156 29.501 29.700 -0.071 0.000 0.756 4 E HN 0.408 nan 8.360 nan 0.000 0.459 5 I N 1.314 121.792 120.570 -0.154 0.000 2.226 5 I HA -0.214 3.942 4.170 -0.024 0.000 0.245 5 I C 2.401 178.420 176.117 -0.162 0.000 1.100 5 I CA 1.016 62.190 61.300 -0.211 0.000 1.374 5 I CB -1.340 36.541 38.000 -0.197 0.000 1.057 5 I HN -0.057 nan 8.210 nan 0.000 0.413 6 A N 0.947 123.694 122.820 -0.121 0.000 1.940 6 A HA -0.117 4.189 4.320 -0.024 0.000 0.219 6 A C 2.510 180.048 177.584 -0.077 0.000 1.176 6 A CA 1.860 53.840 52.037 -0.096 0.000 0.631 6 A CB -1.280 17.672 19.000 -0.080 0.000 0.814 6 A HN 0.434 nan 8.150 nan 0.000 0.446 7 G N -0.187 108.569 108.800 -0.074 0.000 2.418 7 G HA2 -0.144 3.802 3.960 -0.024 0.000 0.217 7 G HA3 -0.144 3.802 3.960 -0.024 0.000 0.217 7 G C 1.531 176.401 174.900 -0.049 0.000 1.158 7 G CA 1.018 46.086 45.100 -0.053 0.000 0.771 7 G HN 0.448 nan 8.290 nan 0.000 0.545 8 L N 0.214 121.389 121.223 -0.080 0.000 2.093 8 L HA -0.057 4.269 4.340 -0.024 0.000 0.208 8 L C 2.960 179.808 176.870 -0.038 0.000 1.085 8 L CA 0.306 55.106 54.840 -0.068 0.000 0.755 8 L CB -0.535 41.437 42.059 -0.145 0.000 0.904 8 L HN 0.077 nan 8.230 nan 0.000 0.435 9 V N 0.084 119.960 119.914 -0.062 0.000 2.261 9 V HA -0.304 3.802 4.120 -0.024 0.000 0.246 9 V C 2.714 178.805 176.094 -0.006 0.000 1.047 9 V CA 2.013 64.290 62.300 -0.039 0.000 1.015 9 V CB -0.672 31.109 31.823 -0.070 0.000 0.642 9 V HN 0.475 nan 8.190 nan 0.000 0.446 10 R N 0.422 120.914 120.500 -0.013 0.000 2.103 10 R HA -0.278 4.047 4.340 -0.024 0.000 0.242 10 R C 2.289 178.608 176.300 0.032 0.000 1.142 10 R CA 2.271 58.374 56.100 0.004 0.000 0.960 10 R CB -0.245 30.049 30.300 -0.010 0.000 0.858 10 R HN 0.341 nan 8.270 nan 0.000 0.439 11 K N 0.177 120.599 120.400 0.036 0.000 2.283 11 K HA -0.041 4.265 4.320 -0.024 0.000 0.202 11 K C 0.879 177.560 176.600 0.135 0.000 1.048 11 K CA 1.346 57.673 56.287 0.067 0.000 0.948 11 K CB 0.139 32.671 32.500 0.053 0.000 0.742 11 K HN 0.219 nan 8.250 nan 0.000 0.458 12 N N -0.607 118.170 118.700 0.129 0.000 2.236 12 N HA 0.143 4.869 4.740 -0.024 0.000 0.196 12 N C -0.745 174.832 175.510 0.111 0.000 1.114 12 N CA 0.036 53.191 53.050 0.174 0.000 0.859 12 N CB 0.343 38.850 38.487 0.033 0.000 0.982 12 N HN 0.061 nan 8.380 nan 0.000 0.493 13 L N 1.222 122.508 121.223 0.105 0.000 2.331 13 L HA 0.324 4.649 4.340 -0.024 0.000 0.278 13 L C 0.126 177.098 176.870 0.169 0.000 1.106 13 L CA -0.647 54.256 54.840 0.104 0.000 0.824 13 L CB 0.826 42.928 42.059 0.071 0.000 1.142 13 L HN -0.107 nan 8.230 nan 0.000 0.443 14 V N 0.288 120.334 119.914 0.220 0.000 3.046 14 V HA 0.550 4.656 4.120 -0.024 0.000 0.316 14 V C -0.643 175.611 176.094 0.268 0.000 1.104 14 V CA -1.055 61.409 62.300 0.274 0.000 1.006 14 V CB 1.972 34.056 31.823 0.435 0.000 1.058 14 V HN 0.577 nan 8.190 nan 0.000 0.440 15 Q N 1.762 121.699 119.800 0.229 0.000 2.261 15 Q HA 0.501 4.827 4.340 -0.024 0.000 0.252 15 Q C -1.099 175.198 176.000 0.496 0.000 0.915 15 Q CA -0.142 55.816 55.803 0.258 0.000 0.915 15 Q CB 1.584 30.311 28.738 -0.018 0.000 1.204 15 Q HN 0.836 nan 8.270 nan 0.000 0.421 16 F N 0.869 121.011 119.950 0.320 0.000 2.444 16 F HA 0.689 5.201 4.527 -0.025 0.000 0.342 16 F C 0.050 175.956 175.800 0.177 0.000 1.121 16 F CA -0.417 57.657 58.000 0.123 0.000 0.997 16 F CB 1.395 40.378 39.000 -0.028 0.000 1.130 16 F HN 0.471 nan 8.300 nan 0.000 0.454 17 G N 4.038 112.387 108.800 -0.752 0.000 2.605 17 G HA2 0.655 4.601 3.960 -0.024 0.000 0.296 17 G HA3 0.655 4.601 3.960 -0.024 0.000 0.296 17 G C -2.255 172.133 174.900 -0.853 0.000 1.304 17 G CA -0.876 43.713 45.100 -0.852 0.000 0.941 17 G HN 0.618 nan 8.290 nan 0.000 0.475 18 V N -0.399 119.232 119.914 -0.473 0.000 2.789 18 V HA 0.952 5.058 4.120 -0.024 0.000 0.311 18 V C 0.421 176.482 176.094 -0.054 0.000 1.073 18 V CA -0.036 62.195 62.300 -0.115 0.000 0.921 18 V CB 1.802 33.653 31.823 0.045 0.000 1.009 18 V HN 1.333 nan 8.190 nan 0.000 0.426 19 G N 2.038 110.916 108.800 0.130 0.000 2.698 19 G HA2 0.611 4.556 3.960 -0.024 0.000 0.293 19 G HA3 0.611 4.556 3.960 -0.024 0.000 0.293 19 G C -1.360 173.603 174.900 0.104 0.000 1.437 19 G CA -0.630 44.513 45.100 0.071 0.000 0.852 19 G HN 0.595 nan 8.290 nan 0.000 0.499 20 E N 0.222 120.451 120.200 0.049 0.000 2.390 20 E HA 0.197 4.532 4.350 -0.024 0.000 0.261 20 E C 0.033 176.657 176.600 0.040 0.000 1.076 20 E CA -0.404 56.017 56.400 0.035 0.000 0.905 20 E CB 1.130 30.842 29.700 0.019 0.000 0.984 20 E HN 0.405 nan 8.360 nan 0.000 0.427 21 K N 2.545 122.955 120.400 0.017 0.000 2.530 21 K HA -0.154 4.152 4.320 -0.024 0.000 0.280 21 K C -0.174 176.435 176.600 0.016 0.000 1.004 21 K CA 0.575 56.870 56.287 0.013 0.000 1.071 21 K CB -0.005 32.488 32.500 -0.011 0.000 0.876 21 K HN 0.531 nan 8.250 nan 0.000 0.487 22 N N 0.725 119.440 118.700 0.025 0.000 2.828 22 N HA -0.164 4.562 4.740 -0.024 0.000 0.248 22 N C -0.001 175.507 175.510 -0.003 0.000 1.044 22 N CA 1.336 54.392 53.050 0.010 0.000 0.851 22 N CB -1.519 36.969 38.487 0.002 0.000 1.136 22 N HN 0.674 nan 8.380 nan 0.000 0.572 23 G N -0.796 108.001 108.800 -0.004 0.000 2.667 23 G HA2 0.615 4.561 3.960 -0.024 0.000 0.310 23 G HA3 0.615 4.561 3.960 -0.024 0.000 0.310 23 G C -0.343 174.508 174.900 -0.082 0.000 1.259 23 G CA -0.178 44.903 45.100 -0.032 0.000 1.019 23 G HN 0.057 nan 8.290 nan 0.000 0.496 24 S N -1.210 114.429 115.700 -0.100 0.000 2.572 24 S HA 0.284 4.740 4.470 -0.024 0.000 0.279 24 S C 0.424 174.860 174.600 -0.273 0.000 1.341 24 S CA -0.402 57.701 58.200 -0.162 0.000 1.043 24 S CB 1.184 64.319 63.200 -0.109 0.000 0.887 24 S HN 0.435 nan 8.310 nan 0.000 0.516 25 V N 3.806 123.441 119.914 -0.465 0.000 2.498 25 V HA 0.319 4.425 4.120 -0.024 0.000 0.279 25 V C 0.556 176.276 176.094 -0.624 0.000 1.048 25 V CA -0.399 61.429 62.300 -0.787 0.000 0.967 25 V CB 0.801 31.774 31.823 -1.417 0.000 0.988 25 V HN 0.705 nan 8.190 nan 0.000 0.473 26 R N 4.018 124.214 120.500 -0.507 0.000 2.198 26 R HA 0.261 4.587 4.340 -0.024 0.000 0.339 26 R C -1.284 174.794 176.300 -0.370 0.000 1.020 26 R CA -0.498 55.426 56.100 -0.295 0.000 0.864 26 R CB 0.480 30.712 30.300 -0.113 0.000 1.105 26 R HN 0.715 nan 8.270 nan 0.000 0.463 27 W N 4.749 126.031 121.300 -0.029 0.000 2.388 27 W HA 0.165 4.813 4.660 -0.021 0.000 0.308 27 W C 0.691 177.244 176.519 0.055 0.000 1.263 27 W CA -0.729 56.616 57.345 0.000 0.000 1.286 27 W CB 1.121 30.592 29.460 0.018 0.000 1.294 27 W HN 0.357 nan 8.180 nan 0.000 0.493 28 V N 3.901 123.996 119.914 0.301 0.000 2.627 28 V HA 0.213 4.319 4.120 -0.024 0.000 0.239 28 V C 0.606 176.865 176.094 0.275 0.000 1.077 28 V CA 0.985 63.444 62.300 0.265 0.000 1.103 28 V CB -0.277 31.712 31.823 0.277 0.000 0.802 28 V HN 0.659 nan 8.190 nan 0.000 0.482 29 M N -2.129 117.657 119.600 0.309 0.000 3.782 29 M HA 0.456 4.922 4.480 -0.024 0.000 0.341 29 M C -1.887 174.564 176.300 0.252 0.000 1.544 29 M CA -0.784 54.659 55.300 0.239 0.000 0.892 29 M CB 1.508 34.214 32.600 0.178 0.000 2.101 29 M HN -0.094 nan 8.290 nan 0.000 0.498 30 N N 0.462 119.270 118.700 0.181 0.000 2.489 30 N HA 0.762 5.488 4.740 -0.024 0.000 0.284 30 N C -1.281 174.317 175.510 0.145 0.000 1.158 30 N CA -0.247 52.907 53.050 0.173 0.000 0.965 30 N CB 1.979 40.539 38.487 0.122 0.000 1.195 30 N HN 0.690 nan 8.380 nan 0.000 0.506 31 A N 0.788 123.717 122.820 0.182 0.000 2.413 31 A HA 0.599 4.905 4.320 -0.024 0.000 0.307 31 A C -1.303 176.339 177.584 0.097 0.000 1.087 31 A CA -0.582 51.532 52.037 0.129 0.000 0.750 31 A CB 1.293 20.428 19.000 0.224 0.000 1.296 31 A HN 0.511 nan 8.150 nan 0.000 0.423 32 L N 1.972 123.209 121.223 0.024 0.000 2.316 32 L HA 0.667 4.993 4.340 -0.024 0.000 0.280 32 L C 0.619 177.327 176.870 -0.270 0.000 1.006 32 L CA 0.058 54.865 54.840 -0.055 0.000 0.836 32 L CB 1.115 43.202 42.059 0.047 0.000 1.221 32 L HN 0.868 nan 8.230 nan 0.000 0.418 33 G N 3.370 111.715 108.800 -0.758 0.000 2.380 33 G HA2 0.397 4.343 3.960 -0.024 0.000 0.242 33 G HA3 0.397 4.343 3.960 -0.024 0.000 0.242 33 G C 0.654 175.152 174.900 -0.670 0.000 1.298 33 G CA 0.140 44.273 45.100 -1.612 0.000 0.878 33 G HN 0.972 nan 8.290 nan 0.000 0.542 34 V N -0.787 118.896 119.914 -0.384 0.000 3.359 34 V HA 0.570 4.676 4.120 -0.024 0.000 0.245 34 V C 0.457 176.441 176.094 -0.184 0.000 1.247 34 V CA 0.794 62.950 62.300 -0.240 0.000 1.145 34 V CB -0.200 31.391 31.823 -0.387 0.000 0.906 34 V HN 0.678 nan 8.190 nan 0.000 0.464 35 K N -0.119 120.257 120.400 -0.041 0.000 2.610 35 K HA 0.311 4.617 4.320 -0.024 0.000 0.267 35 K C -0.909 175.820 176.600 0.215 0.000 0.943 35 K CA 0.104 56.416 56.287 0.042 0.000 0.862 35 K CB 1.518 33.957 32.500 -0.103 0.000 1.376 35 K HN 0.188 nan 8.250 nan 0.000 0.412 36 D N 1.176 121.690 120.400 0.190 0.000 3.608 36 D HA -0.259 4.366 4.640 -0.024 0.000 0.152 36 D C 0.125 176.544 176.300 0.198 0.000 0.971 36 D CA 2.270 56.376 54.000 0.177 0.000 1.072 36 D CB -0.560 40.371 40.800 0.218 0.000 0.507 36 D HN 0.883 nan 8.370 nan 0.000 0.520 37 D N -0.228 120.233 120.400 0.102 0.000 2.525 37 D HA 0.213 4.839 4.640 -0.024 0.000 0.229 37 D C -0.434 175.796 176.300 -0.117 0.000 1.202 37 D CA -0.342 53.639 54.000 -0.032 0.000 0.828 37 D CB -0.929 39.749 40.800 -0.203 0.000 1.008 37 D HN 0.309 nan 8.370 nan 0.000 0.493 38 W N 0.380 121.725 121.300 0.075 0.000 2.433 38 W HA 0.567 5.214 4.660 -0.021 0.000 0.315 38 W C -0.504 175.976 176.519 -0.065 0.000 1.087 38 W CA -0.810 56.541 57.345 0.008 0.000 1.205 38 W CB 1.227 30.677 29.460 -0.016 0.000 1.288 38 W HN -0.226 nan 8.180 nan 0.000 0.504 39 L N 3.212 124.544 121.223 0.180 0.000 2.333 39 L HA 0.563 4.889 4.340 -0.024 0.000 0.263 39 L C -0.462 176.476 176.870 0.113 0.000 1.014 39 L CA -0.953 53.906 54.840 0.031 0.000 0.820 39 L CB 1.116 43.187 42.059 0.021 0.000 1.352 39 L HN 0.201 nan 8.230 nan 0.000 0.421 40 L N 2.053 123.315 121.223 0.065 0.000 2.292 40 L HA 0.769 5.095 4.340 -0.024 0.000 0.284 40 L C -0.567 176.315 176.870 0.020 0.000 1.065 40 L CA -0.604 54.278 54.840 0.071 0.000 0.806 40 L CB 1.695 43.816 42.059 0.104 0.000 1.175 40 L HN 0.366 nan 8.230 nan 0.000 0.431 41 V N 5.020 124.916 119.914 -0.030 0.000 2.891 41 V HA 0.470 4.575 4.120 -0.024 0.000 0.304 41 V C -2.514 173.469 176.094 -0.185 0.000 1.171 41 V CA -1.856 60.359 62.300 -0.142 0.000 0.943 41 V CB 3.163 34.804 31.823 -0.303 0.000 1.037 41 V HN 0.472 nan 8.190 nan 0.000 0.427 42 P HA 0.161 nan 4.420 nan 0.000 0.265 42 P C 0.727 177.751 177.300 -0.462 0.000 1.222 42 P CA 0.289 63.187 63.100 -0.337 0.000 0.767 42 P CB 0.823 32.236 31.700 -0.479 0.000 0.801 43 S N 2.540 118.011 115.700 -0.381 0.000 2.474 43 S HA -0.215 4.241 4.470 -0.024 0.000 0.235 43 S C 1.631 175.756 174.600 -0.792 0.000 0.997 43 S CA 0.696 58.486 58.200 -0.684 0.000 0.949 43 S CB -1.273 61.664 63.200 -0.438 0.000 0.766 43 S HN 0.646 nan 8.310 nan 0.000 0.517 44 H N 0.720 119.623 119.070 -0.279 0.000 2.543 44 H HA 0.193 4.735 4.556 -0.023 0.000 0.286 44 H C 1.917 177.067 175.328 -0.295 0.000 1.037 44 H CA 0.769 56.704 56.048 -0.189 0.000 1.250 44 H CB -0.444 29.242 29.762 -0.126 0.000 1.373 44 H HN 0.527 nan 8.280 nan 0.000 0.580 45 A N 1.213 123.768 122.820 -0.442 0.000 2.024 45 A HA -0.179 4.127 4.320 -0.024 0.000 0.220 45 A C 1.718 179.383 177.584 0.134 0.000 1.164 45 A CA 1.646 53.638 52.037 -0.074 0.000 0.643 45 A CB -0.684 18.266 19.000 -0.083 0.000 0.806 45 A HN 0.801 nan 8.150 nan 0.000 0.451 46 Y N -2.494 117.807 120.300 0.001 0.000 2.460 46 Y HA 0.259 4.796 4.550 -0.021 0.000 0.276 46 Y C 1.454 177.314 175.900 -0.066 0.000 1.119 46 Y CA 0.084 58.216 58.100 0.054 0.000 1.181 46 Y CB -0.152 38.354 38.460 0.077 0.000 1.304 46 Y HN 0.177 nan 8.280 nan 0.000 0.536 47 K N 0.408 120.371 120.400 -0.729 0.000 2.439 47 K HA 0.054 4.360 4.320 -0.024 0.000 0.197 47 K C 0.101 176.407 176.600 -0.490 0.000 1.041 47 K CA 1.206 57.098 56.287 -0.658 0.000 0.970 47 K CB -0.486 31.454 32.500 -0.933 0.000 0.773 47 K HN 0.299 nan 8.250 nan 0.000 0.479 48 F N 1.741 121.719 119.950 0.047 0.000 2.695 48 F HA 0.282 4.796 4.527 -0.021 0.000 0.303 48 F C 0.267 176.156 175.800 0.149 0.000 1.091 48 F CA -0.428 57.633 58.000 0.101 0.000 1.300 48 F CB 0.228 39.296 39.000 0.114 0.000 1.071 48 F HN -0.100 nan 8.300 nan 0.000 0.578 49 E N 1.134 121.511 120.200 0.295 0.000 2.248 49 E HA 0.148 4.484 4.350 -0.024 0.000 0.272 49 E C -0.204 176.538 176.600 0.236 0.000 1.008 49 E CA -0.718 55.838 56.400 0.259 0.000 0.856 49 E CB 1.381 31.239 29.700 0.263 0.000 1.120 49 E HN 0.066 nan 8.360 nan 0.000 0.397 50 K N 1.748 122.256 120.400 0.179 0.000 2.451 50 K HA -0.082 4.224 4.320 -0.024 0.000 0.280 50 K C -0.608 176.077 176.600 0.142 0.000 1.020 50 K CA 0.105 56.477 56.287 0.142 0.000 1.008 50 K CB 0.196 32.755 32.500 0.099 0.000 0.917 50 K HN 0.308 nan 8.250 nan 0.000 0.478 51 D N 3.090 123.557 120.400 0.111 0.000 2.699 51 D HA -0.248 4.378 4.640 -0.024 0.000 0.239 51 D C 0.437 176.768 176.300 0.051 0.000 1.136 51 D CA 1.280 55.307 54.000 0.044 0.000 0.668 51 D CB -1.481 39.330 40.800 0.018 0.000 1.060 51 D HN 0.777 nan 8.370 nan 0.000 0.429 52 Y N -0.290 120.066 120.300 0.093 0.000 2.207 52 Y HA -0.148 4.394 4.550 -0.013 0.000 0.287 52 Y C 1.919 177.813 175.900 -0.011 0.000 1.156 52 Y CA 1.679 59.858 58.100 0.133 0.000 1.182 52 Y CB -0.274 38.363 38.460 0.295 0.000 0.979 52 Y HN 0.102 nan 8.280 nan 0.000 0.521 53 E N 0.029 119.758 120.200 -0.786 0.000 2.338 53 E HA -0.105 4.231 4.350 -0.024 0.000 0.197 53 E C 1.560 177.937 176.600 -0.371 0.000 1.007 53 E CA 0.897 56.853 56.400 -0.740 0.000 0.849 53 E CB -0.051 29.231 29.700 -0.697 0.000 0.774 53 E HN 0.509 nan 8.360 nan 0.000 0.506 54 M N -0.066 119.394 119.600 -0.232 0.000 2.495 54 M HA 0.127 4.593 4.480 -0.024 0.000 0.237 54 M C 0.271 176.501 176.300 -0.117 0.000 1.131 54 M CA 0.489 55.700 55.300 -0.148 0.000 1.032 54 M CB -0.067 32.478 32.600 -0.093 0.000 1.513 54 M HN 0.068 nan 8.290 nan 0.000 0.488 55 M N 0.379 119.908 119.600 -0.118 0.000 2.267 55 M HA 0.235 4.701 4.480 -0.024 0.000 0.303 55 M C 0.395 176.587 176.300 -0.180 0.000 1.164 55 M CA 0.049 55.311 55.300 -0.062 0.000 1.060 55 M CB 0.431 33.082 32.600 0.085 0.000 1.455 55 M HN -0.041 nan 8.290 nan 0.000 0.483 56 E N 1.000 121.138 120.200 -0.102 0.000 2.191 56 E HA 0.433 4.769 4.350 -0.024 0.000 0.278 56 E C -1.241 175.277 176.600 -0.138 0.000 0.972 56 E CA -0.295 55.966 56.400 -0.231 0.000 0.804 56 E CB 1.219 30.752 29.700 -0.277 0.000 1.110 56 E HN 0.246 nan 8.360 nan 0.000 0.394 57 F N 1.893 121.620 119.950 -0.371 0.000 2.399 57 F HA 0.348 4.868 4.527 -0.013 0.000 0.334 57 F C -0.029 175.355 175.800 -0.694 0.000 1.097 57 F CA -1.005 56.705 58.000 -0.483 0.000 1.076 57 F CB 0.462 39.344 39.000 -0.196 0.000 1.162 57 F HN 0.292 nan 8.300 nan 0.000 0.495 58 Y N 2.037 122.011 120.300 -0.544 0.000 2.409 58 Y HA 0.572 5.109 4.550 -0.021 0.000 0.343 58 Y C -0.976 174.666 175.900 -0.429 0.000 0.973 58 Y CA -1.058 56.870 58.100 -0.288 0.000 1.064 58 Y CB 1.693 39.921 38.460 -0.386 0.000 1.207 58 Y HN 0.278 nan 8.280 nan 0.000 0.452 59 F N 2.021 122.302 119.950 0.552 0.000 2.499 59 F HA 0.329 4.840 4.527 -0.027 0.000 0.333 59 F C -0.254 175.884 175.800 0.564 0.000 1.138 59 F CA -1.110 57.222 58.000 0.554 0.000 0.945 59 F CB 1.330 40.590 39.000 0.432 0.000 1.181 59 F HN 0.383 nan 8.300 nan 0.000 0.435 60 N N 3.290 122.307 118.700 0.530 0.000 2.457 60 N HA 0.214 4.939 4.740 -0.024 0.000 0.250 60 N C -0.836 174.717 175.510 0.072 0.000 0.982 60 N CA -0.479 52.627 53.050 0.092 0.000 0.941 60 N CB 0.786 39.062 38.487 -0.351 0.000 1.120 60 N HN 0.646 nan 8.380 nan 0.000 0.505 61 R N 3.030 123.583 120.500 0.089 0.000 2.346 61 R HA 0.344 4.670 4.340 -0.024 0.000 0.309 61 R C 0.355 176.641 176.300 -0.024 0.000 1.119 61 R CA -0.050 56.109 56.100 0.099 0.000 1.112 61 R CB -0.302 30.109 30.300 0.186 0.000 1.132 61 R HN 0.771 nan 8.270 nan 0.000 0.538 62 G N 2.264 111.021 108.800 -0.072 0.000 2.341 62 G HA2 -0.279 3.667 3.960 -0.024 0.000 0.292 62 G HA3 -0.279 3.667 3.960 -0.024 0.000 0.292 62 G C 0.751 175.554 174.900 -0.161 0.000 1.021 62 G CA 0.548 45.591 45.100 -0.095 0.000 0.905 62 G HN 1.200 nan 8.290 nan 0.000 0.508 63 G N -2.683 105.920 108.800 -0.328 0.000 2.175 63 G HA2 -0.059 3.887 3.960 -0.024 0.000 0.244 63 G HA3 -0.059 3.887 3.960 -0.024 0.000 0.244 63 G C 0.312 174.929 174.900 -0.471 0.000 0.982 63 G CA 0.711 45.571 45.100 -0.400 0.000 0.641 63 G HN 1.641 nan 8.290 nan 0.000 0.527 64 T N 1.019 115.334 114.554 -0.397 0.000 2.771 64 T HA 0.605 4.941 4.350 -0.024 0.000 0.281 64 T C -0.716 173.744 174.700 -0.401 0.000 0.982 64 T CA -0.171 61.751 62.100 -0.297 0.000 0.978 64 T CB 1.083 69.893 68.868 -0.097 0.000 0.930 64 T HN 0.232 nan 8.240 nan 0.000 0.447 65 Y N 1.935 122.132 120.300 -0.171 0.000 2.360 65 Y HA 0.550 5.086 4.550 -0.024 0.000 0.337 65 Y C -0.470 175.265 175.900 -0.275 0.000 1.039 65 Y CA -1.018 57.082 58.100 -0.000 0.000 1.109 65 Y CB 1.109 39.665 38.460 0.159 0.000 1.201 65 Y HN 0.571 nan 8.280 nan 0.000 0.458 66 Y N 0.935 121.500 120.300 0.441 0.000 2.391 66 Y HA 0.561 5.096 4.550 -0.025 0.000 0.341 66 Y C -0.111 176.016 175.900 0.378 0.000 0.965 66 Y CA -0.961 57.335 58.100 0.327 0.000 1.067 66 Y CB 2.205 40.806 38.460 0.234 0.000 1.199 66 Y HN 0.569 nan 8.280 nan 0.000 0.450 67 S N 3.645 119.527 115.700 0.303 0.000 2.599 67 S HA 0.908 5.364 4.470 -0.024 0.000 0.294 67 S C -1.226 173.402 174.600 0.046 0.000 1.094 67 S CA -0.710 57.511 58.200 0.036 0.000 0.931 67 S CB 2.392 65.414 63.200 -0.297 0.000 1.093 67 S HN 0.759 nan 8.310 nan 0.000 0.488 68 I N 0.603 121.150 120.570 -0.037 0.000 2.828 68 I HA 0.419 4.575 4.170 -0.024 0.000 0.295 68 I C -0.507 175.535 176.117 -0.125 0.000 1.459 68 I CA -0.335 60.954 61.300 -0.018 0.000 1.015 68 I CB 2.155 40.206 38.000 0.084 0.000 1.345 68 I HN 0.890 nan 8.210 nan 0.000 0.449 69 S N 4.324 119.937 115.700 -0.146 0.000 2.552 69 S HA 0.241 4.697 4.470 -0.024 0.000 0.289 69 S C 1.292 175.700 174.600 -0.320 0.000 1.304 69 S CA 0.511 58.579 58.200 -0.221 0.000 1.063 69 S CB 1.339 64.440 63.200 -0.166 0.000 0.848 69 S HN 0.771 nan 8.310 nan 0.000 0.499 70 A N 4.730 127.204 122.820 -0.578 0.000 2.024 70 A HA 0.034 4.339 4.320 -0.024 0.000 0.220 70 A C 2.079 179.427 177.584 -0.393 0.000 1.164 70 A CA 1.738 53.253 52.037 -0.870 0.000 0.643 70 A CB -1.230 17.059 19.000 -1.183 0.000 0.806 70 A HN 1.079 nan 8.150 nan 0.000 0.451 71 G N -0.860 107.759 108.800 -0.303 0.000 2.598 71 G HA2 -0.102 3.844 3.960 -0.024 0.000 0.215 71 G HA3 -0.102 3.844 3.960 -0.024 0.000 0.215 71 G C 0.917 175.745 174.900 -0.120 0.000 1.131 71 G CA 0.731 45.712 45.100 -0.198 0.000 0.785 71 G HN 0.539 nan 8.290 nan 0.000 0.539 72 N N -0.130 118.500 118.700 -0.117 0.000 2.205 72 N HA 0.102 4.828 4.740 -0.024 0.000 0.201 72 N C 0.503 175.980 175.510 -0.055 0.000 1.128 72 N CA -0.020 52.984 53.050 -0.076 0.000 0.867 72 N CB 1.240 39.683 38.487 -0.073 0.000 0.996 72 N HN 0.283 nan 8.380 nan 0.000 0.503 73 V N -1.364 118.535 119.914 -0.026 0.000 2.617 73 V HA 0.566 4.672 4.120 -0.024 0.000 0.298 73 V C 0.303 176.402 176.094 0.009 0.000 1.048 73 V CA -0.794 61.511 62.300 0.010 0.000 0.964 73 V CB 1.736 33.657 31.823 0.163 0.000 1.004 73 V HN -0.227 nan 8.190 nan 0.000 0.466 74 V N 5.788 125.671 119.914 -0.052 0.000 2.347 74 V HA 0.466 4.572 4.120 -0.024 0.000 0.280 74 V C 0.071 176.230 176.094 0.108 0.000 1.021 74 V CA -0.240 62.066 62.300 0.010 0.000 0.847 74 V CB 1.003 32.809 31.823 -0.029 0.000 0.990 74 V HN 0.792 nan 8.190 nan 0.000 0.444 75 I N 4.777 125.457 120.570 0.183 0.000 2.336 75 I HA 0.485 4.641 4.170 -0.024 0.000 0.292 75 I C -0.159 176.104 176.117 0.242 0.000 0.991 75 I CA -0.294 61.147 61.300 0.234 0.000 1.227 75 I CB 1.671 39.810 38.000 0.231 0.000 1.366 75 I HN 0.603 nan 8.210 nan 0.000 0.466 76 Q N 5.072 125.033 119.800 0.268 0.000 2.337 76 Q HA 0.438 4.764 4.340 -0.024 0.000 0.270 76 Q C -1.093 174.956 176.000 0.082 0.000 1.043 76 Q CA -0.483 55.422 55.803 0.170 0.000 0.794 76 Q CB 2.007 30.833 28.738 0.147 0.000 1.281 76 Q HN 0.640 nan 8.270 nan 0.000 0.446 77 S N 3.841 119.565 115.700 0.038 0.000 2.576 77 S HA 0.228 4.684 4.470 -0.024 0.000 0.276 77 S C 0.953 175.519 174.600 -0.058 0.000 1.339 77 S CA -0.391 57.805 58.200 -0.008 0.000 1.039 77 S CB 0.412 63.611 63.200 -0.001 0.000 0.902 77 S HN 0.758 nan 8.310 nan 0.000 0.516 78 L N 0.898 122.066 121.223 -0.092 0.000 2.240 78 L HA 0.131 4.457 4.340 -0.024 0.000 0.211 78 L C 0.738 177.532 176.870 -0.126 0.000 1.106 78 L CA 0.864 55.620 54.840 -0.140 0.000 0.793 78 L CB -0.058 41.903 42.059 -0.162 0.000 0.927 78 L HN 0.591 nan 8.230 nan 0.000 0.446 79 D N -2.330 118.015 120.400 -0.091 0.000 2.792 79 D HA 0.177 4.803 4.640 -0.024 0.000 0.335 79 D C -1.051 175.223 176.300 -0.043 0.000 1.353 79 D CA -0.339 53.618 54.000 -0.072 0.000 0.839 79 D CB 1.471 42.223 40.800 -0.079 0.000 1.396 79 D HN -0.217 nan 8.370 nan 0.000 0.479 80 V N -0.344 119.553 119.914 -0.029 0.000 2.843 80 V HA 0.700 4.806 4.120 -0.024 0.000 0.305 80 V C 1.049 177.146 176.094 0.005 0.000 1.065 80 V CA 0.658 62.954 62.300 -0.007 0.000 1.116 80 V CB 0.042 31.862 31.823 -0.005 0.000 0.968 80 V HN 1.130 nan 8.190 nan 0.000 0.487 81 G N 2.745 111.566 108.800 0.034 0.000 2.725 81 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.220 81 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.220 81 G C -0.818 174.149 174.900 0.111 0.000 1.357 81 G CA 0.009 45.153 45.100 0.074 0.000 0.866 81 G HN 2.003 nan 8.290 nan 0.000 0.548 82 F N 1.220 121.171 119.950 0.002 0.000 2.424 82 F HA 0.641 5.153 4.527 -0.025 0.000 0.356 82 F C 1.240 177.045 175.800 0.009 0.000 1.110 82 F CA -0.398 57.607 58.000 0.009 0.000 1.161 82 F CB 1.327 40.339 39.000 0.019 0.000 1.115 82 F HN 0.289 nan 8.300 nan 0.000 0.507 83 Q N 3.622 123.033 119.800 -0.649 0.000 2.189 83 Q HA 0.090 4.415 4.340 -0.024 0.000 0.223 83 Q C 0.857 176.448 176.000 -0.680 0.000 0.828 83 Q CA 0.390 55.886 55.803 -0.510 0.000 0.967 83 Q CB 0.124 28.713 28.738 -0.249 0.000 1.139 83 Q HN 0.980 nan 8.270 nan 0.000 0.497 84 D N -0.210 119.355 120.400 -1.391 0.000 4.365 84 D HA -0.215 4.411 4.640 -0.024 0.000 0.211 84 D C -0.006 176.085 176.300 -0.348 0.000 1.059 84 D CA 1.563 55.096 54.000 -0.778 0.000 2.239 84 D CB -0.979 39.725 40.800 -0.159 0.000 1.164 84 D HN 0.140 nan 8.370 nan 0.000 0.406 85 V N 1.805 121.583 119.914 -0.227 0.000 2.599 85 V HA 0.340 4.446 4.120 -0.024 0.000 0.300 85 V C 0.952 176.967 176.094 -0.132 0.000 1.034 85 V CA 0.529 62.744 62.300 -0.142 0.000 1.115 85 V CB 0.741 32.516 31.823 -0.079 0.000 0.934 85 V HN 0.414 nan 8.190 nan 0.000 0.485 86 V N 3.601 123.473 119.914 -0.070 0.000 3.074 86 V HA 0.684 4.790 4.120 -0.024 0.000 0.314 86 V C -0.519 175.611 176.094 0.060 0.000 1.117 86 V CA -1.217 61.080 62.300 -0.004 0.000 1.014 86 V CB 2.045 33.900 31.823 0.054 0.000 1.057 86 V HN 0.580 nan 8.190 nan 0.000 0.438 87 L N 2.816 124.109 121.223 0.116 0.000 2.326 87 L HA 0.622 4.948 4.340 -0.024 0.000 0.278 87 L C -0.072 177.044 176.870 0.409 0.000 1.092 87 L CA -0.076 54.917 54.840 0.254 0.000 0.810 87 L CB 1.403 43.561 42.059 0.165 0.000 1.153 87 L HN 0.765 nan 8.230 nan 0.000 0.439 88 M N 4.773 124.619 119.600 0.410 0.000 2.204 88 M HA 0.327 4.793 4.480 -0.024 0.000 0.293 88 M C -1.118 175.144 176.300 -0.063 0.000 0.994 88 M CA -0.642 54.785 55.300 0.212 0.000 0.925 88 M CB 1.544 34.243 32.600 0.165 0.000 1.577 88 M HN 0.429 nan 8.290 nan 0.000 0.439 89 K N 4.419 124.476 120.400 -0.573 0.000 2.248 89 K HA 0.518 4.824 4.320 -0.024 0.000 0.281 89 K C -1.664 174.644 176.600 -0.486 0.000 1.054 89 K CA -0.417 55.237 56.287 -1.056 0.000 0.903 89 K CB 1.007 32.505 32.500 -1.671 0.000 1.077 89 K HN 0.615 nan 8.250 nan 0.000 0.474 90 V N 8.010 127.676 119.914 -0.414 0.000 2.305 90 V HA 0.189 4.295 4.120 -0.024 0.000 0.275 90 V C -1.908 174.018 176.094 -0.279 0.000 1.020 90 V CA -1.621 60.489 62.300 -0.316 0.000 0.811 90 V CB 1.181 32.691 31.823 -0.523 0.000 1.031 90 V HN 0.768 nan 8.190 nan 0.000 0.439 91 P HA -0.126 nan 4.420 nan 0.000 0.219 91 P C 1.560 178.778 177.300 -0.137 0.000 1.146 91 P CA 1.455 64.456 63.100 -0.166 0.000 0.808 91 P CB 0.121 31.751 31.700 -0.117 0.000 0.779 92 T N -4.644 109.840 114.554 -0.117 0.000 3.100 92 T HA 0.121 4.457 4.350 -0.024 0.000 0.253 92 T C 0.677 175.275 174.700 -0.169 0.000 1.118 92 T CA -0.172 61.895 62.100 -0.055 0.000 1.058 92 T CB -0.584 68.322 68.868 0.063 0.000 0.953 92 T HN -0.118 nan 8.240 nan 0.000 0.515 93 I N 3.152 123.523 120.570 -0.331 0.000 2.519 93 I HA 0.390 4.546 4.170 -0.024 0.000 0.287 93 I C -2.363 173.410 176.117 -0.574 0.000 1.047 93 I CA -2.712 58.234 61.300 -0.589 0.000 1.381 93 I CB 0.926 38.620 38.000 -0.509 0.000 1.417 93 I HN -0.045 nan 8.210 nan 0.000 0.540 94 P HA 0.063 nan 4.420 nan 0.000 0.268 94 P C -1.179 175.777 177.300 -0.574 0.000 1.205 94 P CA -0.451 62.336 63.100 -0.521 0.000 0.771 94 P CB 0.320 31.736 31.700 -0.473 0.000 0.858 95 K N 2.717 122.911 120.400 -0.342 0.000 2.524 95 K HA 0.021 4.327 4.320 -0.024 0.000 0.279 95 K C -0.721 175.699 176.600 -0.301 0.000 0.993 95 K CA 0.258 56.404 56.287 -0.234 0.000 1.030 95 K CB -0.086 32.352 32.500 -0.103 0.000 0.891 95 K HN 0.202 nan 8.250 nan 0.000 0.488 96 F N 2.912 122.834 119.950 -0.046 0.000 2.377 96 F HA 0.269 4.781 4.527 -0.025 0.000 0.328 96 F C 1.028 176.821 175.800 -0.011 0.000 1.094 96 F CA -0.498 57.487 58.000 -0.025 0.000 1.093 96 F CB 0.868 39.861 39.000 -0.011 0.000 1.214 96 F HN 0.484 nan 8.300 nan 0.000 0.518 97 R N 1.878 122.507 120.500 0.215 0.000 2.538 97 R HA -0.055 4.271 4.340 -0.024 0.000 0.282 97 R C -0.555 175.821 176.300 0.128 0.000 1.009 97 R CA -0.312 55.869 56.100 0.135 0.000 1.063 97 R CB 0.095 30.464 30.300 0.114 0.000 0.945 97 R HN 0.580 nan 8.270 nan 0.000 0.414 98 D N 5.511 125.956 120.400 0.076 0.000 2.342 98 D HA -0.017 4.609 4.640 -0.024 0.000 0.260 98 D C 0.839 177.168 176.300 0.048 0.000 1.278 98 D CA -0.123 53.891 54.000 0.024 0.000 0.910 98 D CB 0.382 41.177 40.800 -0.008 0.000 1.079 98 D HN 0.615 nan 8.370 nan 0.000 0.496 99 I N 0.850 121.451 120.570 0.053 0.000 3.941 99 I HA 0.114 4.270 4.170 -0.024 0.000 0.335 99 I C 1.512 177.750 176.117 0.201 0.000 1.402 99 I CA -0.308 61.108 61.300 0.193 0.000 1.112 99 I CB -0.009 38.122 38.000 0.219 0.000 1.043 99 I HN 0.189 nan 8.210 nan 0.000 0.395 100 T N -1.663 112.837 114.554 -0.091 0.000 2.833 100 T HA -0.137 4.199 4.350 -0.024 0.000 0.269 100 T C 1.696 176.456 174.700 0.101 0.000 1.054 100 T CA 1.137 63.076 62.100 -0.269 0.000 1.135 100 T CB -0.363 68.089 68.868 -0.692 0.000 0.869 100 T HN 0.370 nan 8.240 nan 0.000 0.466 101 Q N 0.387 120.182 119.800 -0.007 0.000 2.488 101 Q HA 0.018 4.344 4.340 -0.024 0.000 0.211 101 Q C 1.499 177.433 176.000 -0.110 0.000 0.967 101 Q CA 0.753 56.515 55.803 -0.069 0.000 0.926 101 Q CB -0.357 28.271 28.738 -0.183 0.000 0.992 101 Q HN 0.753 nan 8.270 nan 0.000 0.506 102 H N -1.418 117.756 119.070 0.173 0.000 2.539 102 H HA 0.131 4.673 4.556 -0.024 0.000 0.269 102 H C -0.092 175.281 175.328 0.075 0.000 0.980 102 H CA -0.173 55.927 56.048 0.088 0.000 1.152 102 H CB 0.180 29.948 29.762 0.009 0.000 1.407 102 H HN 0.092 nan 8.280 nan 0.000 0.564 103 F N 0.742 120.797 119.950 0.175 0.000 2.382 103 F HA 0.163 4.676 4.527 -0.023 0.000 0.331 103 F C 1.015 176.890 175.800 0.124 0.000 1.121 103 F CA -0.671 57.438 58.000 0.182 0.000 1.183 103 F CB 0.793 39.981 39.000 0.313 0.000 1.207 103 F HN -0.095 nan 8.300 nan 0.000 0.555 104 I N 2.986 123.707 120.570 0.251 0.000 2.752 104 I HA -0.005 4.151 4.170 -0.024 0.000 0.287 104 I C -0.035 176.190 176.117 0.180 0.000 1.188 104 I CA -0.093 61.315 61.300 0.179 0.000 1.427 104 I CB 0.241 38.344 38.000 0.171 0.000 1.365 104 I HN 0.513 nan 8.210 nan 0.000 0.585 105 K N 5.923 126.399 120.400 0.126 0.000 2.270 105 K HA 0.029 4.335 4.320 -0.024 0.000 0.276 105 K C 0.781 177.430 176.600 0.082 0.000 1.023 105 K CA -0.388 55.954 56.287 0.091 0.000 0.955 105 K CB 1.170 33.709 32.500 0.065 0.000 0.975 105 K HN 0.412 nan 8.250 nan 0.000 0.471 106 K N 2.310 122.741 120.400 0.052 0.000 2.059 106 K HA -0.184 4.122 4.320 -0.024 0.000 0.212 106 K C 1.735 178.358 176.600 0.038 0.000 1.050 106 K CA 2.214 58.521 56.287 0.035 0.000 0.927 106 K CB -0.705 31.796 32.500 0.001 0.000 0.714 106 K HN 0.825 nan 8.250 nan 0.000 0.447 107 G N -0.327 108.493 108.800 0.033 0.000 2.470 107 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.220 107 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.220 107 G C 0.785 175.712 174.900 0.044 0.000 1.121 107 G CA 1.018 46.136 45.100 0.030 0.000 0.766 107 G HN 0.374 nan 8.290 nan 0.000 0.553 108 D N -0.295 120.143 120.400 0.064 0.000 2.349 108 D HA 0.104 4.730 4.640 -0.024 0.000 0.214 108 D C 2.457 178.826 176.300 0.115 0.000 1.063 108 D CA -0.170 53.876 54.000 0.076 0.000 0.847 108 D CB 0.566 41.409 40.800 0.071 0.000 0.933 108 D HN 0.129 nan 8.370 nan 0.000 0.513 109 V N 1.959 121.955 119.914 0.138 0.000 2.278 109 V HA -0.231 3.875 4.120 -0.024 0.000 0.251 109 V C -0.555 175.673 176.094 0.223 0.000 1.062 109 V CA 1.912 64.347 62.300 0.225 0.000 1.038 109 V CB -1.346 30.546 31.823 0.115 0.000 0.646 109 V HN 0.188 nan 8.190 nan 0.000 0.447 110 P HA -0.142 nan 4.420 nan 0.000 0.219 110 P C 1.502 178.867 177.300 0.109 0.000 1.146 110 P CA 1.263 64.424 63.100 0.101 0.000 0.808 110 P CB -0.149 31.585 31.700 0.057 0.000 0.779 111 R N -0.825 119.736 120.500 0.101 0.000 2.235 111 R HA 0.115 4.441 4.340 -0.024 0.000 0.213 111 R C 1.920 178.258 176.300 0.064 0.000 1.059 111 R CA 1.027 57.168 56.100 0.070 0.000 0.997 111 R CB -0.437 29.893 30.300 0.051 0.000 0.884 111 R HN 0.165 nan 8.270 nan 0.000 0.462 112 A N 0.708 123.592 122.820 0.106 0.000 2.147 112 A HA 0.168 4.474 4.320 -0.024 0.000 0.211 112 A C 0.869 178.504 177.584 0.086 0.000 1.160 112 A CA -0.149 51.902 52.037 0.023 0.000 0.781 112 A CB 0.157 19.075 19.000 -0.138 0.000 0.842 112 A HN 0.072 nan 8.150 nan 0.000 0.475 113 L N 0.554 121.900 121.223 0.206 0.000 2.461 113 L HA 0.063 4.389 4.340 -0.024 0.000 0.272 113 L C 0.334 177.266 176.870 0.102 0.000 1.197 113 L CA -0.139 54.824 54.840 0.205 0.000 0.836 113 L CB 0.057 42.219 42.059 0.173 0.000 1.105 113 L HN 0.462 nan 8.230 nan 0.000 0.477 114 N N 0.940 119.694 118.700 0.090 0.000 2.800 114 N HA -0.186 4.540 4.740 -0.024 0.000 0.250 114 N C -0.361 175.165 175.510 0.028 0.000 1.078 114 N CA 1.060 54.141 53.050 0.052 0.000 0.804 114 N CB -0.769 37.744 38.487 0.043 0.000 1.135 114 N HN 0.623 nan 8.380 nan 0.000 0.565 115 R N -0.055 120.455 120.500 0.016 0.000 2.807 115 R HA 0.581 4.907 4.340 -0.024 0.000 0.276 115 R C 0.507 176.787 176.300 -0.034 0.000 0.979 115 R CA -0.911 55.181 56.100 -0.012 0.000 0.928 115 R CB 1.505 31.791 30.300 -0.024 0.000 1.191 115 R HN -0.050 nan 8.270 nan 0.000 0.471 116 L N 1.158 122.358 121.223 -0.040 0.000 2.479 116 L HA 0.395 4.721 4.340 -0.024 0.000 0.270 116 L C 0.397 177.214 176.870 -0.089 0.000 1.236 116 L CA 0.107 54.916 54.840 -0.053 0.000 0.823 116 L CB 0.350 42.383 42.059 -0.044 0.000 1.098 116 L HN 0.758 nan 8.230 nan 0.000 0.500 117 A N 0.642 123.403 122.820 -0.099 0.000 2.602 117 A HA 0.778 5.084 4.320 -0.024 0.000 0.290 117 A C -0.942 176.573 177.584 -0.115 0.000 1.114 117 A CA -0.490 51.465 52.037 -0.138 0.000 0.683 117 A CB 1.896 20.771 19.000 -0.207 0.000 1.281 117 A HN 0.549 nan 8.150 nan 0.000 0.416 118 T N 1.260 115.738 114.554 -0.127 0.000 2.841 118 T HA 0.488 4.824 4.350 -0.024 0.000 0.285 118 T C -0.901 173.726 174.700 -0.121 0.000 0.991 118 T CA -0.264 61.770 62.100 -0.109 0.000 0.966 118 T CB 1.090 69.900 68.868 -0.097 0.000 0.962 118 T HN 0.767 nan 8.240 nan 0.000 0.438 119 L N 5.199 126.352 121.223 -0.117 0.000 2.315 119 L HA 0.522 4.848 4.340 -0.024 0.000 0.283 119 L C -0.716 176.089 176.870 -0.109 0.000 1.089 119 L CA -0.100 54.664 54.840 -0.127 0.000 0.833 119 L CB 0.409 42.360 42.059 -0.180 0.000 1.170 119 L HN 0.442 nan 8.230 nan 0.000 0.442 120 V N 5.848 125.705 119.914 -0.094 0.000 2.318 120 V HA 0.591 4.696 4.120 -0.024 0.000 0.271 120 V C 0.342 176.404 176.094 -0.053 0.000 1.030 120 V CA -0.111 62.145 62.300 -0.074 0.000 0.844 120 V CB 0.582 32.358 31.823 -0.078 0.000 1.015 120 V HN 0.969 nan 8.190 nan 0.000 0.460 121 T N 2.999 117.525 114.554 -0.046 0.000 2.647 121 T HA 0.748 5.084 4.350 -0.024 0.000 0.295 121 T C -0.472 174.221 174.700 -0.011 0.000 1.126 121 T CA 0.292 62.378 62.100 -0.023 0.000 1.040 121 T CB 2.232 71.074 68.868 -0.044 0.000 1.472 121 T HN 0.821 nan 8.240 nan 0.000 0.500 122 T N -1.207 113.353 114.554 0.010 0.000 2.883 122 T HA 0.732 5.067 4.350 -0.024 0.000 0.296 122 T C -1.429 173.284 174.700 0.023 0.000 1.117 122 T CA -0.603 61.503 62.100 0.010 0.000 1.006 122 T CB 1.334 70.211 68.868 0.015 0.000 1.191 122 T HN 0.433 nan 8.240 nan 0.000 0.508 123 V N 3.287 123.212 119.914 0.017 0.000 2.357 123 V HA 0.447 4.553 4.120 -0.024 0.000 0.284 123 V C 0.601 176.708 176.094 0.021 0.000 1.018 123 V CA -0.700 61.619 62.300 0.032 0.000 0.841 123 V CB 0.476 32.316 31.823 0.028 0.000 0.991 123 V HN 1.136 nan 8.190 nan 0.000 0.437 124 N N 4.202 122.922 118.700 0.033 0.000 2.698 124 N HA -0.238 4.488 4.740 -0.024 0.000 0.258 124 N C 1.151 176.627 175.510 -0.057 0.000 0.978 124 N CA 1.851 54.895 53.050 -0.010 0.000 0.777 124 N CB -0.915 37.564 38.487 -0.014 0.000 0.907 124 N HN 1.431 nan 8.380 nan 0.000 0.543 125 G N -2.375 106.405 108.800 -0.033 0.000 2.234 125 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.235 125 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.235 125 G C 0.272 175.155 174.900 -0.030 0.000 0.997 125 G CA 0.357 45.430 45.100 -0.045 0.000 0.623 125 G HN 0.626 nan 8.290 nan 0.000 0.514 126 T N 4.297 118.838 114.554 -0.022 0.000 2.737 126 T HA 0.507 4.842 4.350 -0.024 0.000 0.296 126 T C -2.246 172.447 174.700 -0.013 0.000 0.922 126 T CA -0.466 61.623 62.100 -0.017 0.000 1.079 126 T CB 1.721 70.580 68.868 -0.014 0.000 0.892 126 T HN 0.162 nan 8.240 nan 0.000 0.514 127 P HA 0.364 nan 4.420 nan 0.000 0.275 127 P C -0.582 176.705 177.300 -0.021 0.000 1.227 127 P CA -0.249 62.841 63.100 -0.016 0.000 0.781 127 P CB 0.554 32.244 31.700 -0.016 0.000 0.906 128 M N 2.265 121.849 119.600 -0.027 0.000 2.433 128 M HA 0.397 4.862 4.480 -0.024 0.000 0.290 128 M C -0.990 175.282 176.300 -0.046 0.000 1.173 128 M CA -0.599 54.681 55.300 -0.034 0.000 0.905 128 M CB 2.252 34.832 32.600 -0.034 0.000 1.692 128 M HN 0.064 nan 8.290 nan 0.000 0.462 129 L N 4.314 125.508 121.223 -0.048 0.000 2.298 129 L HA 0.576 4.902 4.340 -0.024 0.000 0.284 129 L C -0.951 175.883 176.870 -0.061 0.000 1.013 129 L CA -0.740 54.066 54.840 -0.057 0.000 0.824 129 L CB 1.180 43.208 42.059 -0.052 0.000 1.221 129 L HN 0.511 nan 8.230 nan 0.000 0.418 130 I N 2.199 122.723 120.570 -0.077 0.000 2.355 130 I HA 0.247 4.402 4.170 -0.024 0.000 0.288 130 I C 0.347 176.419 176.117 -0.075 0.000 0.999 130 I CA -0.267 60.986 61.300 -0.078 0.000 1.163 130 I CB 1.565 39.500 38.000 -0.107 0.000 1.316 130 I HN 0.508 nan 8.210 nan 0.000 0.454 131 S N 6.221 121.886 115.700 -0.058 0.000 2.549 131 S HA 0.229 4.685 4.470 -0.024 0.000 0.283 131 S C 0.146 174.717 174.600 -0.049 0.000 1.320 131 S CA -0.415 57.753 58.200 -0.052 0.000 1.058 131 S CB 0.725 63.901 63.200 -0.040 0.000 0.882 131 S HN 0.435 nan 8.310 nan 0.000 0.498 132 E N 1.065 121.234 120.200 -0.051 0.000 2.222 132 E HA 0.464 4.800 4.350 -0.024 0.000 0.267 132 E C 0.458 177.041 176.600 -0.028 0.000 0.884 132 E CA -0.751 55.627 56.400 -0.036 0.000 0.764 132 E CB 1.829 31.503 29.700 -0.043 0.000 1.169 132 E HN 0.652 nan 8.360 nan 0.000 0.413 133 G N 2.547 111.341 108.800 -0.010 0.000 2.611 133 G HA2 0.202 4.148 3.960 -0.024 0.000 0.273 133 G HA3 0.202 4.148 3.960 -0.024 0.000 0.273 133 G C -2.370 172.531 174.900 0.002 0.000 1.305 133 G CA -0.950 44.148 45.100 -0.003 0.000 1.010 133 G HN 0.243 nan 8.290 nan 0.000 0.509 134 P HA 0.076 nan 4.420 nan 0.000 0.262 134 P C -0.091 177.236 177.300 0.045 0.000 1.182 134 P CA 0.258 63.369 63.100 0.018 0.000 0.761 134 P CB 0.413 32.126 31.700 0.021 0.000 0.795 135 L N 4.014 125.273 121.223 0.060 0.000 2.371 135 L HA 0.292 4.618 4.340 -0.024 0.000 0.272 135 L C 1.046 178.028 176.870 0.187 0.000 1.124 135 L CA -0.143 54.779 54.840 0.137 0.000 0.816 135 L CB 0.415 42.561 42.059 0.145 0.000 1.129 135 L HN 0.270 nan 8.230 nan 0.000 0.448 136 K N 2.774 123.295 120.400 0.202 0.000 2.295 136 K HA 0.589 4.895 4.320 -0.024 0.000 0.239 136 K C -0.964 175.727 176.600 0.151 0.000 0.991 136 K CA -1.022 55.358 56.287 0.154 0.000 0.845 136 K CB 2.384 34.935 32.500 0.084 0.000 1.197 136 K HN 0.352 nan 8.250 nan 0.000 0.441 137 M N 1.869 121.473 119.600 0.006 0.000 2.181 137 M HA 0.225 4.691 4.480 -0.024 0.000 0.323 137 M C -0.977 175.257 176.300 -0.111 0.000 1.004 137 M CA -0.050 55.147 55.300 -0.172 0.000 0.941 137 M CB 1.218 33.603 32.600 -0.358 0.000 1.579 137 M HN 0.237 nan 8.290 nan 0.000 0.427 138 E N 3.527 123.667 120.200 -0.101 0.000 2.174 138 E HA 0.167 4.503 4.350 -0.024 0.000 0.282 138 E C 0.207 176.756 176.600 -0.085 0.000 0.992 138 E CA -0.224 56.140 56.400 -0.060 0.000 0.803 138 E CB 1.158 30.849 29.700 -0.015 0.000 1.090 138 E HN 0.649 nan 8.360 nan 0.000 0.396 139 E N 1.931 122.090 120.200 -0.069 0.000 2.110 139 E HA -0.101 4.235 4.350 -0.024 0.000 0.193 139 E C -0.151 176.421 176.600 -0.047 0.000 0.988 139 E CA 1.287 57.645 56.400 -0.070 0.000 0.804 139 E CB 0.228 29.896 29.700 -0.054 0.000 0.745 139 E HN 0.325 nan 8.360 nan 0.000 0.458 140 K N -0.396 119.990 120.400 -0.024 0.000 2.443 140 K HA 0.636 4.942 4.320 -0.024 0.000 0.252 140 K C -1.104 175.509 176.600 0.021 0.000 0.933 140 K CA -0.465 55.822 56.287 -0.001 0.000 0.792 140 K CB 2.653 35.154 32.500 0.001 0.000 1.185 140 K HN -0.085 nan 8.250 nan 0.000 0.425 141 A N 1.894 124.748 122.820 0.056 0.000 2.355 141 A HA 0.686 4.992 4.320 -0.024 0.000 0.317 141 A C -0.755 176.910 177.584 0.135 0.000 1.094 141 A CA -0.592 51.511 52.037 0.109 0.000 0.764 141 A CB 1.350 20.438 19.000 0.148 0.000 1.230 141 A HN 0.547 nan 8.150 nan 0.000 0.448 142 T N 2.254 116.877 114.554 0.116 0.000 2.841 142 T HA 0.695 5.031 4.350 -0.024 0.000 0.283 142 T C -1.048 173.728 174.700 0.127 0.000 1.000 142 T CA -0.079 62.032 62.100 0.019 0.000 0.977 142 T CB 0.734 69.585 68.868 -0.029 0.000 0.979 142 T HN 0.663 nan 8.240 nan 0.000 0.446 143 Y N -0.540 119.752 120.300 -0.014 0.000 2.597 143 Y HA 0.788 5.323 4.550 -0.024 0.000 0.340 143 Y C -1.009 174.858 175.900 -0.054 0.000 1.097 143 Y CA -1.607 56.474 58.100 -0.032 0.000 1.037 143 Y CB 0.880 39.319 38.460 -0.036 0.000 1.305 143 Y HN 0.412 nan 8.280 nan 0.000 0.463 144 V N 3.165 123.133 119.914 0.091 0.000 2.407 144 V HA 0.271 4.377 4.120 -0.024 0.000 0.278 144 V C -0.725 175.388 176.094 0.031 0.000 1.037 144 V CA -0.233 62.063 62.300 -0.007 0.000 0.900 144 V CB 0.612 32.421 31.823 -0.022 0.000 0.983 144 V HN 0.969 nan 8.190 nan 0.000 0.459 145 H N 6.779 125.756 119.070 -0.156 0.000 2.488 145 H HA 0.388 4.929 4.556 -0.024 0.000 0.322 145 H C -0.454 174.803 175.328 -0.118 0.000 1.078 145 H CA -0.792 55.156 56.048 -0.165 0.000 1.260 145 H CB 1.282 30.883 29.762 -0.267 0.000 1.425 145 H HN 0.669 nan 8.280 nan 0.000 0.471 146 K N 5.367 125.457 120.400 -0.517 0.000 2.248 146 K HA 0.192 4.498 4.320 -0.024 0.000 0.281 146 K C -0.458 175.758 176.600 -0.640 0.000 1.054 146 K CA -0.590 55.443 56.287 -0.424 0.000 0.903 146 K CB 0.763 33.147 32.500 -0.194 0.000 1.077 146 K HN 0.598 nan 8.250 nan 0.000 0.474 147 K N 2.139 122.301 120.400 -0.397 0.000 2.117 147 K HA 0.134 4.440 4.320 -0.024 0.000 0.240 147 K C 1.009 177.573 176.600 -0.060 0.000 1.031 147 K CA -0.812 55.365 56.287 -0.182 0.000 0.909 147 K CB 0.405 32.891 32.500 -0.024 0.000 1.097 147 K HN 0.496 nan 8.250 nan 0.000 0.492 148 N N 1.689 120.409 118.700 0.033 0.000 2.166 148 N HA -0.176 4.550 4.740 -0.024 0.000 0.186 148 N C 1.066 176.590 175.510 0.022 0.000 1.019 148 N CA 1.586 54.661 53.050 0.042 0.000 0.856 148 N CB -0.368 38.163 38.487 0.074 0.000 0.993 148 N HN 0.634 nan 8.380 nan 0.000 0.426 149 D N -1.232 119.180 120.400 0.021 0.000 2.277 149 D HA 0.029 4.655 4.640 -0.024 0.000 0.208 149 D C 1.365 177.663 176.300 -0.003 0.000 0.962 149 D CA 1.305 55.313 54.000 0.013 0.000 0.865 149 D CB -0.234 40.578 40.800 0.021 0.000 0.939 149 D HN 0.306 nan 8.370 nan 0.000 0.510 150 G N -0.366 108.421 108.800 -0.022 0.000 2.380 150 G HA2 -0.210 3.736 3.960 -0.024 0.000 0.197 150 G HA3 -0.210 3.736 3.960 -0.024 0.000 0.197 150 G C 0.544 175.414 174.900 -0.049 0.000 1.001 150 G CA 0.219 45.299 45.100 -0.034 0.000 0.668 150 G HN 0.748 nan 8.290 nan 0.000 0.483 151 T N 0.720 115.248 114.554 -0.044 0.000 2.856 151 T HA 0.518 4.854 4.350 -0.024 0.000 0.306 151 T C 0.496 175.140 174.700 -0.092 0.000 1.062 151 T CA 1.071 63.139 62.100 -0.053 0.000 1.083 151 T CB 1.461 70.308 68.868 -0.034 0.000 0.984 151 T HN 1.402 nan 8.240 nan 0.000 0.542 152 T N -1.491 113.004 114.554 -0.099 0.000 2.908 152 T HA 0.683 5.019 4.350 -0.024 0.000 0.290 152 T C -0.240 174.367 174.700 -0.155 0.000 1.034 152 T CA -0.729 61.289 62.100 -0.136 0.000 1.010 152 T CB 1.433 70.234 68.868 -0.112 0.000 1.068 152 T HN 1.303 nan 8.240 nan 0.000 0.481 153 V N -1.169 118.619 119.914 -0.210 0.000 2.789 153 V HA 0.648 4.754 4.120 -0.024 0.000 0.311 153 V C -1.246 174.684 176.094 -0.274 0.000 1.073 153 V CA -1.051 61.079 62.300 -0.284 0.000 0.921 153 V CB 1.928 33.441 31.823 -0.516 0.000 1.009 153 V HN 0.892 nan 8.190 nan 0.000 0.426 154 D N 4.231 124.479 120.400 -0.252 0.000 2.277 154 D HA 0.578 5.204 4.640 -0.024 0.000 0.249 154 D C -0.403 175.697 176.300 -0.333 0.000 1.134 154 D CA 0.256 54.111 54.000 -0.242 0.000 0.863 154 D CB 1.904 42.603 40.800 -0.168 0.000 1.143 154 D HN 0.571 nan 8.370 nan 0.000 0.458 155 L N 1.728 122.691 121.223 -0.433 0.000 2.329 155 L HA 0.451 4.777 4.340 -0.024 0.000 0.279 155 L C 0.234 176.840 176.870 -0.439 0.000 1.014 155 L CA -0.580 53.975 54.840 -0.475 0.000 0.814 155 L CB 1.941 43.664 42.059 -0.559 0.000 1.257 155 L HN 0.128 nan 8.230 nan 0.000 0.424 156 T N 2.353 116.819 114.554 -0.147 0.000 2.848 156 T HA 0.585 4.921 4.350 -0.024 0.000 0.285 156 T C -0.348 174.434 174.700 0.137 0.000 0.995 156 T CA -0.535 61.543 62.100 -0.037 0.000 0.970 156 T CB 2.101 70.956 68.868 -0.023 0.000 0.976 156 T HN 0.426 nan 8.240 nan 0.000 0.441 157 V N -0.212 119.770 119.914 0.113 0.000 3.046 157 V HA 0.747 4.853 4.120 -0.024 0.000 0.316 157 V C -0.934 175.186 176.094 0.043 0.000 1.104 157 V CA -1.124 61.231 62.300 0.092 0.000 1.006 157 V CB 2.105 33.980 31.823 0.087 0.000 1.058 157 V HN 0.659 nan 8.190 nan 0.000 0.440 158 D N 1.252 121.652 120.400 -0.000 0.000 2.210 158 D HA 0.395 5.021 4.640 -0.024 0.000 0.249 158 D C -0.377 175.882 176.300 -0.068 0.000 1.062 158 D CA 0.253 54.234 54.000 -0.031 0.000 0.891 158 D CB 1.262 42.038 40.800 -0.039 0.000 1.186 158 D HN 0.809 nan 8.370 nan 0.000 0.432 159 Q N -0.407 119.332 119.800 -0.102 0.000 2.401 159 Q HA -0.080 4.246 4.340 -0.024 0.000 0.355 159 Q C -1.307 174.562 176.000 -0.218 0.000 1.355 159 Q CA 0.434 56.122 55.803 -0.193 0.000 0.971 159 Q CB -0.944 27.669 28.738 -0.208 0.000 1.102 159 Q HN 0.527 nan 8.270 nan 0.000 0.309 160 A N 1.928 124.630 122.820 -0.196 0.000 2.356 160 A HA 0.668 4.974 4.320 -0.024 0.000 0.310 160 A C -0.973 176.529 177.584 -0.138 0.000 1.075 160 A CA -0.698 51.263 52.037 -0.127 0.000 0.746 160 A CB 0.783 19.785 19.000 0.005 0.000 1.221 160 A HN 0.418 nan 8.150 nan 0.000 0.443 161 W N 1.426 122.732 121.300 0.011 0.000 2.181 161 W HA 0.514 5.159 4.660 -0.024 0.000 0.335 161 W C 0.903 177.430 176.519 0.013 0.000 1.310 161 W CA 0.336 57.688 57.345 0.012 0.000 1.226 161 W CB 0.584 30.052 29.460 0.014 0.000 1.155 161 W HN 0.541 nan 8.180 nan 0.000 0.565 162 R N 1.750 122.406 120.500 0.261 0.000 2.532 162 R HA 0.656 4.982 4.340 -0.024 0.000 0.297 162 R C -0.200 176.186 176.300 0.144 0.000 0.984 162 R CA -0.756 55.438 56.100 0.158 0.000 0.884 162 R CB 1.798 32.157 30.300 0.099 0.000 1.182 162 R HN 0.691 nan 8.270 nan 0.000 0.442 163 G N 1.792 110.656 108.800 0.108 0.000 2.667 163 G HA2 0.245 4.191 3.960 -0.024 0.000 0.298 163 G HA3 0.245 4.191 3.960 -0.024 0.000 0.298 163 G C -1.437 173.493 174.900 0.050 0.000 1.377 163 G CA -0.693 44.450 45.100 0.071 0.000 0.964 163 G HN 0.396 nan 8.290 nan 0.000 0.493 164 K N 0.430 120.851 120.400 0.034 0.000 2.412 164 K HA 0.549 4.855 4.320 -0.024 0.000 0.281 164 K C 0.368 176.976 176.600 0.014 0.000 1.027 164 K CA 0.579 56.881 56.287 0.024 0.000 0.989 164 K CB 0.454 32.965 32.500 0.018 0.000 0.935 164 K HN 0.979 nan 8.250 nan 0.000 0.475 165 G N 2.531 111.340 108.800 0.014 0.000 2.328 165 G HA2 0.136 4.082 3.960 -0.024 0.000 0.295 165 G HA3 0.136 4.082 3.960 -0.024 0.000 0.295 165 G C -1.856 173.047 174.900 0.005 0.000 1.413 165 G CA -0.744 44.356 45.100 0.001 0.000 0.817 165 G HN 0.452 nan 8.290 nan 0.000 0.546 166 E N 0.020 120.215 120.200 -0.009 0.000 2.145 166 E HA 0.584 4.920 4.350 -0.024 0.000 0.262 166 E C 0.299 176.889 176.600 -0.016 0.000 0.883 166 E CA -0.358 56.041 56.400 -0.003 0.000 0.748 166 E CB 1.613 31.311 29.700 -0.004 0.000 1.140 166 E HN 0.822 nan 8.360 nan 0.000 0.417 167 G N 1.915 110.716 108.800 0.002 0.000 2.597 167 G HA2 0.785 4.731 3.960 -0.024 0.000 0.317 167 G HA3 0.785 4.731 3.960 -0.024 0.000 0.317 167 G C -0.683 174.232 174.900 0.025 0.000 1.230 167 G CA -0.513 44.583 45.100 -0.007 0.000 0.996 167 G HN 0.318 nan 8.290 nan 0.000 0.490 168 L N -0.325 120.918 121.223 0.033 0.000 2.376 168 L HA 0.415 4.741 4.340 -0.024 0.000 0.258 168 L C -2.381 174.538 176.870 0.082 0.000 1.013 168 L CA -1.981 52.889 54.840 0.050 0.000 0.822 168 L CB 2.733 44.811 42.059 0.032 0.000 1.388 168 L HN 0.278 nan 8.230 nan 0.000 0.413 169 P HA 0.117 nan 4.420 nan 0.000 0.264 169 P C 0.651 178.019 177.300 0.112 0.000 1.183 169 P CA 0.940 64.104 63.100 0.107 0.000 0.763 169 P CB 0.596 32.350 31.700 0.091 0.000 0.807 170 G N 2.260 111.147 108.800 0.144 0.000 2.232 170 G HA2 -0.310 3.636 3.960 -0.024 0.000 0.226 170 G HA3 -0.310 3.636 3.960 -0.024 0.000 0.226 170 G C 0.923 175.906 174.900 0.139 0.000 0.996 170 G CA 0.236 45.422 45.100 0.144 0.000 0.626 170 G HN 0.476 nan 8.290 nan 0.000 0.509 171 M N 0.596 120.279 119.600 0.138 0.000 2.562 171 M HA 0.139 4.604 4.480 -0.024 0.000 0.257 171 M C 1.348 177.786 176.300 0.230 0.000 1.099 171 M CA 0.254 55.622 55.300 0.115 0.000 1.099 171 M CB -0.044 32.559 32.600 0.005 0.000 1.427 171 M HN 0.367 nan 8.290 nan 0.000 0.489 172 C N 1.211 120.689 119.300 0.296 0.000 2.641 172 C HA 0.219 4.665 4.460 -0.024 0.000 0.412 172 C C 1.844 176.925 174.990 0.152 0.000 1.312 172 C CA 1.009 60.177 59.018 0.250 0.000 1.838 172 C CB -0.286 27.555 27.740 0.169 0.000 2.682 172 C HN 0.925 nan 8.230 nan 0.000 0.627 173 G N 1.892 110.760 108.800 0.112 0.000 2.217 173 G HA2 -0.119 3.827 3.960 -0.024 0.000 0.246 173 G HA3 -0.119 3.827 3.960 -0.024 0.000 0.246 173 G C 0.471 175.427 174.900 0.093 0.000 0.990 173 G CA 0.289 45.433 45.100 0.073 0.000 0.627 173 G HN 1.313 nan 8.290 nan 0.000 0.522 174 G N 0.152 109.017 108.800 0.108 0.000 2.667 174 G HA2 0.648 4.593 3.960 -0.024 0.000 0.250 174 G HA3 0.648 4.593 3.960 -0.024 0.000 0.250 174 G C 0.284 175.222 174.900 0.062 0.000 1.212 174 G CA 0.655 45.793 45.100 0.063 0.000 0.874 174 G HN 1.591 nan 8.290 nan 0.000 0.561 175 A N -0.008 122.817 122.820 0.008 0.000 2.304 175 A HA 0.596 4.902 4.320 -0.024 0.000 0.323 175 A C -0.520 177.017 177.584 -0.078 0.000 1.195 175 A CA -0.565 51.456 52.037 -0.026 0.000 0.826 175 A CB 1.404 20.356 19.000 -0.080 0.000 1.184 175 A HN 0.774 nan 8.150 nan 0.000 0.496 176 L N 3.472 124.640 121.223 -0.093 0.000 2.290 176 L HA 0.561 4.887 4.340 -0.024 0.000 0.284 176 L C -0.625 176.100 176.870 -0.241 0.000 1.078 176 L CA 0.235 54.978 54.840 -0.162 0.000 0.815 176 L CB 1.237 43.187 42.059 -0.182 0.000 1.162 176 L HN 0.389 nan 8.230 nan 0.000 0.435 177 V N 4.651 124.429 119.914 -0.226 0.000 2.444 177 V HA 0.385 4.490 4.120 -0.024 0.000 0.294 177 V C 0.238 176.198 176.094 -0.223 0.000 1.022 177 V CA -0.611 61.554 62.300 -0.225 0.000 0.850 177 V CB 1.577 33.293 31.823 -0.179 0.000 0.992 177 V HN 0.880 nan 8.190 nan 0.000 0.426 178 S N 2.939 118.496 115.700 -0.239 0.000 2.562 178 S HA 0.071 4.527 4.470 -0.024 0.000 0.281 178 S C 1.528 176.043 174.600 -0.141 0.000 1.333 178 S CA 0.211 58.283 58.200 -0.214 0.000 1.052 178 S CB 0.984 64.061 63.200 -0.205 0.000 0.884 178 S HN 1.107 nan 8.310 nan 0.000 0.506 179 S N 3.392 119.021 115.700 -0.118 0.000 2.522 179 S HA -0.007 4.449 4.470 -0.024 0.000 0.227 179 S C 0.668 175.229 174.600 -0.064 0.000 0.986 179 S CA 0.008 58.158 58.200 -0.082 0.000 0.929 179 S CB -0.409 62.749 63.200 -0.069 0.000 0.769 179 S HN 0.708 nan 8.310 nan 0.000 0.529 180 N N 2.505 121.165 118.700 -0.066 0.000 2.402 180 N HA 0.130 4.855 4.740 -0.024 0.000 0.259 180 N C 0.696 176.185 175.510 -0.034 0.000 1.167 180 N CA 0.086 53.110 53.050 -0.043 0.000 0.949 180 N CB 0.571 39.036 38.487 -0.037 0.000 1.212 180 N HN 0.493 nan 8.380 nan 0.000 0.493 181 Q N 1.091 120.875 119.800 -0.026 0.000 2.291 181 Q HA -0.104 4.222 4.340 -0.024 0.000 0.205 181 Q C 1.545 177.540 176.000 -0.008 0.000 0.970 181 Q CA 1.212 57.004 55.803 -0.018 0.000 0.876 181 Q CB 0.095 28.823 28.738 -0.017 0.000 0.935 181 Q HN 0.765 nan 8.270 nan 0.000 0.455 182 S N 0.692 116.389 115.700 -0.006 0.000 2.481 182 S HA -0.050 4.406 4.470 -0.024 0.000 0.231 182 S C 1.574 176.178 174.600 0.007 0.000 0.996 182 S CA 0.396 58.597 58.200 0.002 0.000 0.942 182 S CB -0.359 62.843 63.200 0.003 0.000 0.768 182 S HN 0.521 nan 8.310 nan 0.000 0.520 183 I N -2.266 118.307 120.570 0.005 0.000 3.856 183 I HA 0.471 4.627 4.170 -0.024 0.000 0.333 183 I C -0.284 175.841 176.117 0.014 0.000 1.525 183 I CA -0.739 60.569 61.300 0.013 0.000 1.173 183 I CB -0.505 37.504 38.000 0.015 0.000 1.175 183 I HN -0.050 nan 8.210 nan 0.000 0.424 184 Q N 1.486 121.293 119.800 0.012 0.000 2.453 184 Q HA -0.269 4.057 4.340 -0.024 0.000 0.294 184 Q C -0.067 175.937 176.000 0.007 0.000 1.295 184 Q CA 1.156 56.973 55.803 0.023 0.000 0.853 184 Q CB -2.605 26.167 28.738 0.058 0.000 1.193 184 Q HN 0.930 nan 8.270 nan 0.000 0.461 185 N N -2.464 116.220 118.700 -0.026 0.000 2.714 185 N HA -0.212 4.514 4.740 -0.024 0.000 0.252 185 N C -0.180 175.282 175.510 -0.080 0.000 1.014 185 N CA 0.516 53.529 53.050 -0.063 0.000 0.735 185 N CB -0.748 37.697 38.487 -0.070 0.000 0.924 185 N HN 0.750 nan 8.380 nan 0.000 0.540 186 A N 0.137 122.920 122.820 -0.063 0.000 2.561 186 A HA 0.253 4.559 4.320 -0.024 0.000 0.234 186 A C 0.755 178.238 177.584 -0.168 0.000 1.055 186 A CA 0.027 52.026 52.037 -0.064 0.000 0.756 186 A CB 0.241 19.233 19.000 -0.015 0.000 0.986 186 A HN 0.411 nan 8.150 nan 0.000 0.505 187 I N 2.244 122.658 120.570 -0.261 0.000 2.533 187 I HA -0.017 4.139 4.170 -0.024 0.000 0.284 187 I C 0.850 176.774 176.117 -0.322 0.000 1.109 187 I CA 0.226 61.248 61.300 -0.464 0.000 1.412 187 I CB 0.533 37.921 38.000 -1.020 0.000 1.396 187 I HN 0.629 nan 8.210 nan 0.000 0.543 188 L N 5.810 126.876 121.223 -0.262 0.000 2.515 188 L HA 0.422 4.748 4.340 -0.024 0.000 0.223 188 L C 1.028 178.008 176.870 0.183 0.000 1.079 188 L CA 0.118 54.875 54.840 -0.139 0.000 0.857 188 L CB -0.127 41.479 42.059 -0.755 0.000 1.050 188 L HN 0.901 nan 8.230 nan 0.000 0.476 189 G N -0.088 108.776 108.800 0.106 0.000 2.351 189 G HA2 0.213 4.159 3.960 -0.024 0.000 0.279 189 G HA3 0.213 4.159 3.960 -0.024 0.000 0.279 189 G C -1.893 173.114 174.900 0.177 0.000 1.297 189 G CA -0.740 44.517 45.100 0.263 0.000 0.886 189 G HN -0.209 nan 8.290 nan 0.000 0.493 190 I N 0.921 121.601 120.570 0.184 0.000 2.436 190 I HA 0.332 4.487 4.170 -0.024 0.000 0.289 190 I C -0.079 176.113 176.117 0.126 0.000 1.010 190 I CA -0.774 60.611 61.300 0.143 0.000 1.098 190 I CB 1.293 39.365 38.000 0.120 0.000 1.266 190 I HN 0.709 nan 8.210 nan 0.000 0.434 191 H N 5.649 124.737 119.070 0.030 0.000 3.004 191 H HA 0.233 4.774 4.556 -0.024 0.000 0.316 191 H C 0.671 175.998 175.328 -0.001 0.000 1.014 191 H CA 0.434 56.488 56.048 0.010 0.000 1.454 191 H CB 0.992 30.756 29.762 0.004 0.000 1.472 191 H HN 0.388 nan 8.280 nan 0.000 0.571 192 V N 1.567 121.152 119.914 -0.549 0.000 3.539 192 V HA 0.656 4.762 4.120 -0.024 0.000 0.262 192 V C 0.538 176.244 176.094 -0.647 0.000 1.381 192 V CA 0.451 62.500 62.300 -0.418 0.000 1.060 192 V CB -0.348 31.305 31.823 -0.283 0.000 0.842 192 V HN 0.821 nan 8.190 nan 0.000 0.445 193 A N -0.841 121.448 122.820 -0.884 0.000 2.612 193 A HA 0.932 5.238 4.320 -0.024 0.000 0.293 193 A C -0.368 177.037 177.584 -0.299 0.000 1.075 193 A CA -0.056 51.632 52.037 -0.583 0.000 0.680 193 A CB 1.234 19.747 19.000 -0.811 0.000 1.279 193 A HN 1.479 nan 8.150 nan 0.000 0.411 194 G N -1.222 107.536 108.800 -0.070 0.000 2.703 194 G HA2 0.911 4.857 3.960 -0.024 0.000 0.294 194 G HA3 0.911 4.857 3.960 -0.024 0.000 0.294 194 G C -0.441 174.486 174.900 0.044 0.000 1.451 194 G CA 0.190 45.323 45.100 0.056 0.000 0.869 194 G HN 2.319 nan 8.290 nan 0.000 0.516 195 G N -0.858 107.970 108.800 0.047 0.000 2.384 195 G HA2 0.453 4.399 3.960 -0.024 0.000 0.300 195 G HA3 0.453 4.399 3.960 -0.024 0.000 0.300 195 G C -0.132 174.789 174.900 0.035 0.000 1.582 195 G CA -0.050 45.074 45.100 0.039 0.000 0.875 195 G HN 1.480 nan 8.290 nan 0.000 0.628 196 N N -0.103 118.615 118.700 0.029 0.000 2.716 196 N HA -0.241 4.485 4.740 -0.024 0.000 0.250 196 N C 0.863 176.388 175.510 0.026 0.000 1.033 196 N CA 0.673 53.737 53.050 0.025 0.000 0.727 196 N CB -0.669 37.832 38.487 0.024 0.000 0.950 196 N HN 1.415 nan 8.380 nan 0.000 0.541 197 S N -1.325 114.391 115.700 0.027 0.000 3.587 197 S HA -0.207 4.249 4.470 -0.024 0.000 0.337 197 S C -0.200 174.418 174.600 0.031 0.000 1.119 197 S CA 1.049 59.264 58.200 0.025 0.000 0.976 197 S CB -0.758 62.453 63.200 0.018 0.000 0.922 197 S HN 0.652 nan 8.310 nan 0.000 0.503 198 I N 1.002 121.597 120.570 0.040 0.000 2.582 198 I HA 0.549 4.704 4.170 -0.024 0.000 0.292 198 I C -0.908 175.251 176.117 0.071 0.000 1.066 198 I CA -0.957 60.373 61.300 0.050 0.000 1.053 198 I CB 1.701 39.729 38.000 0.046 0.000 1.241 198 I HN 0.149 nan 8.210 nan 0.000 0.421 199 L N 7.279 128.557 121.223 0.091 0.000 2.329 199 L HA 0.628 4.954 4.340 -0.024 0.000 0.279 199 L C -0.813 176.142 176.870 0.142 0.000 1.014 199 L CA -0.922 54.018 54.840 0.168 0.000 0.814 199 L CB 2.038 44.192 42.059 0.158 0.000 1.257 199 L HN 0.251 nan 8.230 nan 0.000 0.424 200 V N 2.053 122.014 119.914 0.080 0.000 2.487 200 V HA 0.754 4.860 4.120 -0.024 0.000 0.298 200 V C -0.176 175.892 176.094 -0.043 0.000 1.028 200 V CA -0.488 61.808 62.300 -0.006 0.000 0.860 200 V CB 1.690 33.436 31.823 -0.129 0.000 0.991 200 V HN 0.848 nan 8.190 nan 0.000 0.427 201 A N 3.923 126.815 122.820 0.120 0.000 2.356 201 A HA 0.784 5.090 4.320 -0.024 0.000 0.310 201 A C -0.490 177.214 177.584 0.200 0.000 1.075 201 A CA -0.878 51.256 52.037 0.161 0.000 0.746 201 A CB 1.379 20.530 19.000 0.252 0.000 1.221 201 A HN 0.771 nan 8.150 nan 0.000 0.443 202 K N 2.034 122.500 120.400 0.110 0.000 2.416 202 K HA 0.262 4.567 4.320 -0.024 0.000 0.283 202 K C -0.242 176.457 176.600 0.166 0.000 1.037 202 K CA -0.226 56.112 56.287 0.084 0.000 0.995 202 K CB 0.132 32.648 32.500 0.027 0.000 0.938 202 K HN 0.670 nan 8.250 nan 0.000 0.475 203 L N 5.410 126.680 121.223 0.078 0.000 2.540 203 L HA 0.182 4.507 4.340 -0.024 0.000 0.276 203 L C -1.178 175.763 176.870 0.118 0.000 1.212 203 L CA 0.553 55.485 54.840 0.152 0.000 0.893 203 L CB 0.504 42.486 42.059 -0.127 0.000 1.138 203 L HN 0.445 nan 8.230 nan 0.000 0.491 204 V N 4.730 124.773 119.914 0.214 0.000 2.482 204 V HA 0.497 4.603 4.120 -0.024 0.000 0.295 204 V C 0.143 176.319 176.094 0.135 0.000 1.026 204 V CA -0.174 62.173 62.300 0.079 0.000 0.856 204 V CB 1.673 33.566 31.823 0.116 0.000 1.001 204 V HN 0.965 nan 8.190 nan 0.000 0.424 205 T N 0.854 115.367 114.554 -0.070 0.000 2.952 205 T HA 0.379 4.715 4.350 -0.024 0.000 0.286 205 T C 0.822 175.415 174.700 -0.178 0.000 1.024 205 T CA -0.518 61.578 62.100 -0.007 0.000 1.029 205 T CB 1.870 70.727 68.868 -0.018 0.000 1.094 205 T HN 0.508 nan 8.240 nan 0.000 0.515 206 Q N 0.019 119.849 119.800 0.050 0.000 2.112 206 Q HA -0.209 4.117 4.340 -0.024 0.000 0.206 206 Q C 1.945 177.941 176.000 -0.008 0.000 0.987 206 Q CA 2.079 57.958 55.803 0.127 0.000 0.858 206 Q CB -0.190 28.647 28.738 0.165 0.000 0.905 206 Q HN 0.772 nan 8.270 nan 0.000 0.420 207 E N -0.029 120.132 120.200 -0.064 0.000 2.204 207 E HA -0.150 4.186 4.350 -0.024 0.000 0.195 207 E C 1.693 178.197 176.600 -0.160 0.000 0.990 207 E CA 0.983 57.337 56.400 -0.078 0.000 0.821 207 E CB -0.037 29.627 29.700 -0.060 0.000 0.750 207 E HN 0.364 nan 8.360 nan 0.000 0.477 208 M N -0.658 118.755 119.600 -0.312 0.000 2.358 208 M HA -0.089 4.377 4.480 -0.024 0.000 0.264 208 M C 0.882 176.931 176.300 -0.419 0.000 1.064 208 M CA 0.934 55.996 55.300 -0.397 0.000 1.093 208 M CB -0.078 32.217 32.600 -0.509 0.000 1.401 208 M HN 0.101 nan 8.290 nan 0.000 0.440 209 F N 0.432 120.257 119.950 -0.210 0.000 2.604 209 F HA -0.104 4.408 4.527 -0.025 0.000 0.298 209 F C 2.184 177.839 175.800 -0.241 0.000 1.131 209 F CA 0.807 58.648 58.000 -0.264 0.000 1.457 209 F CB -0.870 37.965 39.000 -0.276 0.000 1.095 209 F HN 0.212 nan 8.300 nan 0.000 0.574 210 Q N 0.028 119.800 119.800 -0.047 0.000 2.364 210 Q HA -0.167 4.159 4.340 -0.024 0.000 0.209 210 Q C 0.921 176.857 176.000 -0.107 0.000 0.977 210 Q CA 1.013 56.774 55.803 -0.069 0.000 0.885 210 Q CB -0.619 28.084 28.738 -0.057 0.000 0.941 210 Q HN 0.537 nan 8.270 nan 0.000 0.464 211 N N 1.376 119.992 118.700 -0.140 0.000 2.551 211 N HA 0.104 4.830 4.740 -0.024 0.000 0.199 211 N C 0.151 175.513 175.510 -0.248 0.000 1.277 211 N CA 0.077 53.033 53.050 -0.157 0.000 0.870 211 N CB -0.695 37.702 38.487 -0.150 0.000 1.028 211 N HN 0.296 nan 8.380 nan 0.000 0.452 212 I N 0.000 120.401 120.570 -0.281 0.000 2.984 212 I HA 0.000 4.156 4.170 -0.024 0.000 0.288 212 I CA 0.000 61.028 61.300 -0.453 0.000 1.566 212 I CB 0.000 37.846 38.000 -0.257 0.000 1.214 212 I HN 0.000 nan 8.210 nan 0.000 0.494