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 2cxv_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 0.000 174.562 174.600 -0.064 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 T N 1.299 115.814 114.554 -0.065 0.000 2.665 2 T HA -0.120 4.217 4.350 -0.023 0.000 0.268 2 T C 1.744 176.394 174.700 -0.082 0.000 1.035 2 T CA 2.071 64.123 62.100 -0.080 0.000 1.151 2 T CB -0.573 68.250 68.868 -0.075 0.000 0.862 2 T HN 0.575 nan 8.240 nan 0.000 0.438 3 L N 1.225 122.408 121.223 -0.067 0.000 2.083 3 L HA -0.036 4.291 4.340 -0.023 0.000 0.209 3 L C 2.324 179.153 176.870 -0.069 0.000 1.083 3 L CA 1.753 56.555 54.840 -0.062 0.000 0.752 3 L CB -0.542 41.488 42.059 -0.048 0.000 0.899 3 L HN 0.101 nan 8.230 nan 0.000 0.433 4 E N -0.415 119.741 120.200 -0.074 0.000 2.107 4 E HA -0.119 4.217 4.350 -0.023 0.000 0.191 4 E C 2.317 178.838 176.600 -0.130 0.000 0.982 4 E CA 0.891 57.240 56.400 -0.085 0.000 0.809 4 E CB -0.138 29.520 29.700 -0.070 0.000 0.756 4 E HN 0.437 nan 8.360 nan 0.000 0.459 5 I N 1.282 121.759 120.570 -0.156 0.000 2.226 5 I HA -0.214 3.942 4.170 -0.023 0.000 0.245 5 I C 2.424 178.442 176.117 -0.165 0.000 1.100 5 I CA 1.022 62.193 61.300 -0.216 0.000 1.374 5 I CB -1.281 36.598 38.000 -0.201 0.000 1.057 5 I HN -0.052 nan 8.210 nan 0.000 0.413 6 A N 1.044 123.790 122.820 -0.124 0.000 1.908 6 A HA -0.157 4.149 4.320 -0.023 0.000 0.218 6 A C 2.504 180.041 177.584 -0.078 0.000 1.181 6 A CA 2.008 53.987 52.037 -0.097 0.000 0.627 6 A CB -1.348 17.603 19.000 -0.081 0.000 0.818 6 A HN 0.444 nan 8.150 nan 0.000 0.445 7 G N -0.241 108.515 108.800 -0.075 0.000 2.418 7 G HA2 -0.165 3.782 3.960 -0.023 0.000 0.217 7 G HA3 -0.165 3.782 3.960 -0.023 0.000 0.217 7 G C 1.543 176.413 174.900 -0.050 0.000 1.158 7 G CA 1.045 46.113 45.100 -0.054 0.000 0.771 7 G HN 0.452 nan 8.290 nan 0.000 0.545 8 L N 0.174 121.348 121.223 -0.082 0.000 2.056 8 L HA -0.071 4.256 4.340 -0.023 0.000 0.207 8 L C 2.987 179.835 176.870 -0.037 0.000 1.078 8 L CA 0.400 55.198 54.840 -0.069 0.000 0.749 8 L CB -0.572 41.397 42.059 -0.149 0.000 0.901 8 L HN 0.086 nan 8.230 nan 0.000 0.433 9 V N 0.067 119.944 119.914 -0.062 0.000 2.261 9 V HA -0.309 3.797 4.120 -0.023 0.000 0.246 9 V C 2.707 178.797 176.094 -0.006 0.000 1.047 9 V CA 2.049 64.326 62.300 -0.038 0.000 1.015 9 V CB -0.683 31.098 31.823 -0.069 0.000 0.642 9 V HN 0.474 nan 8.190 nan 0.000 0.446 10 R N 0.561 121.053 120.500 -0.013 0.000 2.096 10 R HA -0.286 4.040 4.340 -0.023 0.000 0.240 10 R C 2.311 178.630 176.300 0.031 0.000 1.139 10 R CA 2.337 58.439 56.100 0.003 0.000 0.952 10 R CB -0.290 30.004 30.300 -0.010 0.000 0.854 10 R HN 0.366 nan 8.270 nan 0.000 0.436 11 K N 0.388 120.809 120.400 0.035 0.000 2.211 11 K HA -0.073 4.234 4.320 -0.023 0.000 0.203 11 K C 0.912 177.591 176.600 0.131 0.000 1.050 11 K CA 1.635 57.960 56.287 0.065 0.000 0.945 11 K CB 0.045 32.577 32.500 0.052 0.000 0.732 11 K HN 0.245 nan 8.250 nan 0.000 0.451 12 N N -0.490 118.285 118.700 0.124 0.000 2.280 12 N HA 0.138 4.864 4.740 -0.023 0.000 0.192 12 N C -0.686 174.887 175.510 0.105 0.000 1.109 12 N CA 0.062 53.210 53.050 0.164 0.000 0.855 12 N CB 0.293 38.802 38.487 0.036 0.000 0.974 12 N HN 0.091 nan 8.380 nan 0.000 0.482 13 L N 1.326 122.611 121.223 0.102 0.000 2.331 13 L HA 0.312 4.638 4.340 -0.023 0.000 0.278 13 L C 0.126 177.094 176.870 0.162 0.000 1.106 13 L CA -0.657 54.244 54.840 0.103 0.000 0.824 13 L CB 0.780 42.881 42.059 0.070 0.000 1.142 13 L HN -0.104 nan 8.230 nan 0.000 0.443 14 V N 0.454 120.498 119.914 0.216 0.000 3.046 14 V HA 0.538 4.644 4.120 -0.023 0.000 0.316 14 V C -0.587 175.663 176.094 0.260 0.000 1.104 14 V CA -1.053 61.406 62.300 0.265 0.000 1.006 14 V CB 1.979 34.057 31.823 0.424 0.000 1.058 14 V HN 0.578 nan 8.190 nan 0.000 0.440 15 Q N 1.887 121.815 119.800 0.214 0.000 2.261 15 Q HA 0.476 4.802 4.340 -0.023 0.000 0.252 15 Q C -1.072 175.215 176.000 0.478 0.000 0.915 15 Q CA -0.140 55.808 55.803 0.242 0.000 0.915 15 Q CB 1.513 30.227 28.738 -0.041 0.000 1.204 15 Q HN 0.832 nan 8.270 nan 0.000 0.421 16 F N 1.205 121.333 119.950 0.297 0.000 2.411 16 F HA 0.664 5.176 4.527 -0.024 0.000 0.352 16 F C 0.132 176.019 175.800 0.145 0.000 1.123 16 F CA -0.447 57.612 58.000 0.098 0.000 1.044 16 F CB 1.206 40.184 39.000 -0.036 0.000 1.135 16 F HN 0.464 nan 8.300 nan 0.000 0.461 17 G N 4.164 112.505 108.800 -0.764 0.000 2.533 17 G HA2 0.659 4.605 3.960 -0.023 0.000 0.304 17 G HA3 0.659 4.605 3.960 -0.023 0.000 0.304 17 G C -2.194 172.116 174.900 -0.983 0.000 1.263 17 G CA -0.888 43.651 45.100 -0.936 0.000 0.964 17 G HN 0.607 nan 8.290 nan 0.000 0.479 18 V N -0.307 119.245 119.914 -0.603 0.000 2.760 18 V HA 0.938 5.044 4.120 -0.023 0.000 0.309 18 V C 0.391 176.413 176.094 -0.120 0.000 1.077 18 V CA -0.094 62.053 62.300 -0.256 0.000 0.910 18 V CB 1.695 33.438 31.823 -0.134 0.000 1.008 18 V HN 1.318 nan 8.190 nan 0.000 0.424 19 G N 2.255 111.108 108.800 0.089 0.000 2.698 19 G HA2 0.634 4.580 3.960 -0.023 0.000 0.293 19 G HA3 0.634 4.580 3.960 -0.023 0.000 0.293 19 G C -1.334 173.633 174.900 0.111 0.000 1.437 19 G CA -0.662 44.470 45.100 0.054 0.000 0.852 19 G HN 0.615 nan 8.290 nan 0.000 0.499 20 E N 0.192 120.427 120.200 0.057 0.000 2.390 20 E HA 0.236 4.573 4.350 -0.023 0.000 0.261 20 E C 0.021 176.653 176.600 0.054 0.000 1.076 20 E CA -0.438 55.992 56.400 0.049 0.000 0.905 20 E CB 1.058 30.774 29.700 0.028 0.000 0.984 20 E HN 0.402 nan 8.360 nan 0.000 0.427 21 K N 2.389 122.809 120.400 0.034 0.000 2.511 21 K HA -0.121 4.186 4.320 -0.023 0.000 0.280 21 K C -0.226 176.389 176.600 0.026 0.000 1.008 21 K CA 0.408 56.712 56.287 0.028 0.000 1.050 21 K CB 0.024 32.526 32.500 0.003 0.000 0.889 21 K HN 0.532 nan 8.250 nan 0.000 0.484 22 N N 0.863 119.583 118.700 0.033 0.000 2.753 22 N HA -0.174 4.553 4.740 -0.023 0.000 0.251 22 N C -0.023 175.489 175.510 0.003 0.000 1.097 22 N CA 1.352 54.412 53.050 0.017 0.000 0.786 22 N CB -1.577 36.914 38.487 0.007 0.000 1.137 22 N HN 0.687 nan 8.380 nan 0.000 0.566 23 G N -0.892 107.910 108.800 0.004 0.000 2.667 23 G HA2 0.602 4.548 3.960 -0.023 0.000 0.310 23 G HA3 0.602 4.548 3.960 -0.023 0.000 0.310 23 G C -0.364 174.491 174.900 -0.074 0.000 1.259 23 G CA -0.217 44.868 45.100 -0.025 0.000 1.019 23 G HN 0.062 nan 8.290 nan 0.000 0.496 24 S N -1.052 114.591 115.700 -0.095 0.000 2.564 24 S HA 0.304 4.761 4.470 -0.023 0.000 0.278 24 S C 0.402 174.847 174.600 -0.259 0.000 1.333 24 S CA -0.433 57.674 58.200 -0.155 0.000 1.048 24 S CB 1.279 64.416 63.200 -0.104 0.000 0.900 24 S HN 0.432 nan 8.310 nan 0.000 0.505 25 V N 4.293 123.941 119.914 -0.443 0.000 2.488 25 V HA 0.289 4.395 4.120 -0.023 0.000 0.277 25 V C 0.662 176.374 176.094 -0.637 0.000 1.046 25 V CA -0.316 61.527 62.300 -0.762 0.000 0.986 25 V CB 0.613 31.619 31.823 -1.361 0.000 0.989 25 V HN 0.692 nan 8.190 nan 0.000 0.475 26 R N 4.153 124.334 120.500 -0.531 0.000 2.198 26 R HA 0.243 4.569 4.340 -0.023 0.000 0.339 26 R C -1.308 174.737 176.300 -0.425 0.000 1.020 26 R CA -0.532 55.369 56.100 -0.332 0.000 0.864 26 R CB 0.514 30.729 30.300 -0.142 0.000 1.105 26 R HN 0.717 nan 8.270 nan 0.000 0.463 27 W N 4.555 125.823 121.300 -0.053 0.000 2.345 27 W HA 0.155 4.803 4.660 -0.020 0.000 0.308 27 W C 0.801 177.337 176.519 0.029 0.000 1.273 27 W CA -0.720 56.609 57.345 -0.027 0.000 1.243 27 W CB 1.098 30.558 29.460 0.001 0.000 1.260 27 W HN 0.343 nan 8.180 nan 0.000 0.509 28 V N 3.857 123.928 119.914 0.263 0.000 2.627 28 V HA 0.211 4.318 4.120 -0.023 0.000 0.239 28 V C 0.590 176.845 176.094 0.268 0.000 1.077 28 V CA 1.049 63.495 62.300 0.243 0.000 1.103 28 V CB -0.242 31.733 31.823 0.254 0.000 0.802 28 V HN 0.669 nan 8.190 nan 0.000 0.482 29 M N -2.186 117.599 119.600 0.308 0.000 3.824 29 M HA 0.454 4.920 4.480 -0.023 0.000 0.386 29 M C -1.859 174.594 176.300 0.255 0.000 1.714 29 M CA -0.788 54.658 55.300 0.244 0.000 0.886 29 M CB 1.443 34.157 32.600 0.190 0.000 2.493 29 M HN -0.106 nan 8.290 nan 0.000 0.492 30 N N 0.544 119.355 118.700 0.186 0.000 2.508 30 N HA 0.747 5.474 4.740 -0.023 0.000 0.285 30 N C -1.294 174.309 175.510 0.155 0.000 1.144 30 N CA -0.240 52.915 53.050 0.175 0.000 0.978 30 N CB 1.963 40.524 38.487 0.123 0.000 1.180 30 N HN 0.689 nan 8.380 nan 0.000 0.484 31 A N 0.884 123.820 122.820 0.192 0.000 2.413 31 A HA 0.616 4.923 4.320 -0.023 0.000 0.307 31 A C -1.258 176.392 177.584 0.110 0.000 1.087 31 A CA -0.592 51.534 52.037 0.147 0.000 0.750 31 A CB 1.283 20.436 19.000 0.255 0.000 1.296 31 A HN 0.523 nan 8.150 nan 0.000 0.423 32 L N 1.892 123.138 121.223 0.038 0.000 2.316 32 L HA 0.667 4.994 4.340 -0.023 0.000 0.280 32 L C 0.592 177.311 176.870 -0.252 0.000 1.006 32 L CA 0.068 54.882 54.840 -0.043 0.000 0.836 32 L CB 1.180 43.272 42.059 0.056 0.000 1.221 32 L HN 0.863 nan 8.230 nan 0.000 0.418 33 G N 3.375 111.741 108.800 -0.724 0.000 2.380 33 G HA2 0.397 4.344 3.960 -0.023 0.000 0.242 33 G HA3 0.397 4.344 3.960 -0.023 0.000 0.242 33 G C 0.662 175.158 174.900 -0.672 0.000 1.298 33 G CA 0.137 44.292 45.100 -1.576 0.000 0.878 33 G HN 0.953 nan 8.290 nan 0.000 0.542 34 V N -0.634 119.051 119.914 -0.381 0.000 3.359 34 V HA 0.563 4.670 4.120 -0.023 0.000 0.245 34 V C 0.478 176.462 176.094 -0.182 0.000 1.247 34 V CA 0.869 63.028 62.300 -0.236 0.000 1.145 34 V CB -0.212 31.393 31.823 -0.363 0.000 0.906 34 V HN 0.693 nan 8.190 nan 0.000 0.464 35 K N -0.170 120.205 120.400 -0.043 0.000 2.610 35 K HA 0.300 4.607 4.320 -0.023 0.000 0.267 35 K C -0.912 175.813 176.600 0.208 0.000 0.943 35 K CA 0.104 56.414 56.287 0.039 0.000 0.862 35 K CB 1.532 33.970 32.500 -0.103 0.000 1.376 35 K HN 0.180 nan 8.250 nan 0.000 0.412 36 D N 1.256 121.768 120.400 0.186 0.000 3.574 36 D HA -0.259 4.368 4.640 -0.023 0.000 0.153 36 D C 0.131 176.549 176.300 0.195 0.000 0.965 36 D CA 2.286 56.390 54.000 0.174 0.000 1.047 36 D CB -0.574 40.353 40.800 0.211 0.000 0.492 36 D HN 0.888 nan 8.370 nan 0.000 0.492 37 D N -0.234 120.225 120.400 0.098 0.000 2.491 37 D HA 0.204 4.830 4.640 -0.023 0.000 0.228 37 D C -0.376 175.846 176.300 -0.129 0.000 1.183 37 D CA -0.319 53.659 54.000 -0.037 0.000 0.827 37 D CB -0.915 39.764 40.800 -0.202 0.000 0.989 37 D HN 0.305 nan 8.370 nan 0.000 0.494 38 W N 0.375 121.716 121.300 0.068 0.000 2.433 38 W HA 0.563 5.212 4.660 -0.020 0.000 0.315 38 W C -0.493 175.984 176.519 -0.069 0.000 1.087 38 W CA -0.809 56.538 57.345 0.004 0.000 1.205 38 W CB 1.193 30.645 29.460 -0.015 0.000 1.288 38 W HN -0.227 nan 8.180 nan 0.000 0.504 39 L N 3.286 124.617 121.223 0.179 0.000 2.354 39 L HA 0.557 4.883 4.340 -0.023 0.000 0.264 39 L C -0.451 176.496 176.870 0.129 0.000 1.008 39 L CA -0.931 53.931 54.840 0.038 0.000 0.819 39 L CB 1.155 43.227 42.059 0.022 0.000 1.339 39 L HN 0.203 nan 8.230 nan 0.000 0.420 40 L N 2.126 123.398 121.223 0.082 0.000 2.312 40 L HA 0.766 5.092 4.340 -0.023 0.000 0.281 40 L C -0.587 176.309 176.870 0.045 0.000 1.070 40 L CA -0.618 54.276 54.840 0.091 0.000 0.805 40 L CB 1.715 43.847 42.059 0.122 0.000 1.174 40 L HN 0.367 nan 8.230 nan 0.000 0.434 41 V N 5.036 124.951 119.914 0.000 0.000 2.891 41 V HA 0.447 4.554 4.120 -0.023 0.000 0.304 41 V C -2.510 173.496 176.094 -0.146 0.000 1.171 41 V CA -1.835 60.404 62.300 -0.103 0.000 0.943 41 V CB 3.140 34.820 31.823 -0.240 0.000 1.037 41 V HN 0.472 nan 8.190 nan 0.000 0.427 42 P HA 0.141 nan 4.420 nan 0.000 0.265 42 P C 0.757 177.807 177.300 -0.418 0.000 1.222 42 P CA 0.349 63.255 63.100 -0.324 0.000 0.767 42 P CB 0.767 32.163 31.700 -0.507 0.000 0.801 43 S N 2.555 118.046 115.700 -0.348 0.000 2.474 43 S HA -0.217 4.240 4.470 -0.023 0.000 0.235 43 S C 1.613 175.758 174.600 -0.759 0.000 0.997 43 S CA 0.699 58.508 58.200 -0.652 0.000 0.949 43 S CB -1.263 61.685 63.200 -0.420 0.000 0.766 43 S HN 0.646 nan 8.310 nan 0.000 0.517 44 H N 0.494 119.405 119.070 -0.265 0.000 2.543 44 H HA 0.218 4.760 4.556 -0.023 0.000 0.286 44 H C 1.892 177.071 175.328 -0.249 0.000 1.037 44 H CA 0.691 56.625 56.048 -0.190 0.000 1.250 44 H CB -0.384 29.298 29.762 -0.134 0.000 1.373 44 H HN 0.532 nan 8.280 nan 0.000 0.580 45 A N 1.191 123.820 122.820 -0.318 0.000 2.019 45 A HA -0.165 4.141 4.320 -0.023 0.000 0.219 45 A C 1.710 179.399 177.584 0.174 0.000 1.164 45 A CA 1.578 53.620 52.037 0.010 0.000 0.644 45 A CB -0.651 18.344 19.000 -0.008 0.000 0.805 45 A HN 0.797 nan 8.150 nan 0.000 0.449 46 Y N -2.426 117.887 120.300 0.022 0.000 2.524 46 Y HA 0.255 4.793 4.550 -0.020 0.000 0.276 46 Y C 1.484 177.352 175.900 -0.053 0.000 1.155 46 Y CA 0.121 58.251 58.100 0.049 0.000 1.165 46 Y CB -0.136 38.363 38.460 0.065 0.000 1.306 46 Y HN 0.164 nan 8.280 nan 0.000 0.522 47 K N 0.369 120.350 120.400 -0.700 0.000 2.439 47 K HA 0.045 4.351 4.320 -0.023 0.000 0.197 47 K C 0.135 176.444 176.600 -0.485 0.000 1.041 47 K CA 1.225 57.135 56.287 -0.629 0.000 0.970 47 K CB -0.484 31.466 32.500 -0.915 0.000 0.773 47 K HN 0.314 nan 8.250 nan 0.000 0.479 48 F N 1.697 121.668 119.950 0.035 0.000 2.695 48 F HA 0.274 4.789 4.527 -0.020 0.000 0.303 48 F C 0.383 176.267 175.800 0.139 0.000 1.091 48 F CA -0.414 57.637 58.000 0.085 0.000 1.300 48 F CB 0.222 39.275 39.000 0.089 0.000 1.071 48 F HN -0.099 nan 8.300 nan 0.000 0.578 49 E N 1.126 121.500 120.200 0.290 0.000 2.283 49 E HA 0.145 4.482 4.350 -0.023 0.000 0.267 49 E C -0.187 176.553 176.600 0.232 0.000 1.045 49 E CA -0.647 55.904 56.400 0.252 0.000 0.884 49 E CB 1.245 31.096 29.700 0.252 0.000 1.106 49 E HN 0.062 nan 8.360 nan 0.000 0.408 50 K N 1.499 122.007 120.400 0.180 0.000 2.401 50 K HA -0.057 4.250 4.320 -0.023 0.000 0.278 50 K C -0.600 176.090 176.600 0.149 0.000 1.018 50 K CA -0.012 56.362 56.287 0.146 0.000 0.981 50 K CB 0.257 32.819 32.500 0.103 0.000 0.933 50 K HN 0.302 nan 8.250 nan 0.000 0.477 51 D N 3.198 123.669 120.400 0.118 0.000 2.689 51 D HA -0.251 4.375 4.640 -0.023 0.000 0.237 51 D C 0.461 176.811 176.300 0.083 0.000 1.148 51 D CA 1.246 55.282 54.000 0.060 0.000 0.656 51 D CB -1.370 39.449 40.800 0.032 0.000 1.050 51 D HN 0.764 nan 8.370 nan 0.000 0.426 52 Y N -0.265 120.105 120.300 0.115 0.000 2.207 52 Y HA -0.160 4.384 4.550 -0.012 0.000 0.287 52 Y C 1.929 177.856 175.900 0.045 0.000 1.156 52 Y CA 1.688 59.893 58.100 0.174 0.000 1.182 52 Y CB -0.251 38.403 38.460 0.323 0.000 0.979 52 Y HN 0.099 nan 8.280 nan 0.000 0.521 53 E N 0.067 119.779 120.200 -0.814 0.000 2.338 53 E HA -0.107 4.229 4.350 -0.023 0.000 0.197 53 E C 1.572 177.960 176.600 -0.353 0.000 1.007 53 E CA 0.848 56.785 56.400 -0.771 0.000 0.849 53 E CB -0.059 29.203 29.700 -0.731 0.000 0.774 53 E HN 0.532 nan 8.360 nan 0.000 0.506 54 M N -0.050 119.428 119.600 -0.203 0.000 2.495 54 M HA 0.128 4.594 4.480 -0.023 0.000 0.237 54 M C 0.288 176.548 176.300 -0.067 0.000 1.131 54 M CA 0.493 55.724 55.300 -0.116 0.000 1.032 54 M CB -0.021 32.537 32.600 -0.070 0.000 1.513 54 M HN 0.069 nan 8.290 nan 0.000 0.488 55 M N 0.369 119.945 119.600 -0.039 0.000 2.267 55 M HA 0.248 4.714 4.480 -0.023 0.000 0.303 55 M C 0.374 176.655 176.300 -0.031 0.000 1.164 55 M CA 0.006 55.330 55.300 0.041 0.000 1.060 55 M CB 0.484 33.208 32.600 0.206 0.000 1.455 55 M HN -0.050 nan 8.290 nan 0.000 0.483 56 E N 1.033 121.244 120.200 0.018 0.000 2.197 56 E HA 0.415 4.751 4.350 -0.023 0.000 0.281 56 E C -1.252 175.355 176.600 0.011 0.000 0.995 56 E CA -0.267 56.064 56.400 -0.115 0.000 0.808 56 E CB 1.142 30.700 29.700 -0.237 0.000 1.093 56 E HN 0.250 nan 8.360 nan 0.000 0.394 57 F N 2.052 121.792 119.950 -0.351 0.000 2.404 57 F HA 0.326 4.846 4.527 -0.012 0.000 0.339 57 F C -0.065 175.365 175.800 -0.617 0.000 1.105 57 F CA -0.984 56.759 58.000 -0.428 0.000 1.087 57 F CB 0.462 39.398 39.000 -0.107 0.000 1.143 57 F HN 0.290 nan 8.300 nan 0.000 0.491 58 Y N 2.426 122.404 120.300 -0.537 0.000 2.409 58 Y HA 0.559 5.098 4.550 -0.019 0.000 0.343 58 Y C -0.959 174.711 175.900 -0.384 0.000 0.973 58 Y CA -1.042 56.897 58.100 -0.268 0.000 1.064 58 Y CB 1.632 39.884 38.460 -0.347 0.000 1.207 58 Y HN 0.281 nan 8.280 nan 0.000 0.452 59 F N 2.096 122.381 119.950 0.558 0.000 2.496 59 F HA 0.311 4.823 4.527 -0.026 0.000 0.341 59 F C -0.221 175.897 175.800 0.530 0.000 1.134 59 F CA -1.114 57.212 58.000 0.543 0.000 0.968 59 F CB 1.237 40.499 39.000 0.435 0.000 1.205 59 F HN 0.392 nan 8.300 nan 0.000 0.436 60 N N 3.416 122.416 118.700 0.501 0.000 2.462 60 N HA 0.180 4.907 4.740 -0.023 0.000 0.242 60 N C -0.708 174.828 175.510 0.044 0.000 1.010 60 N CA -0.394 52.685 53.050 0.047 0.000 0.939 60 N CB 0.710 38.962 38.487 -0.390 0.000 1.127 60 N HN 0.617 nan 8.380 nan 0.000 0.509 61 R N 3.088 123.630 120.500 0.070 0.000 2.369 61 R HA 0.320 4.647 4.340 -0.023 0.000 0.310 61 R C 0.344 176.627 176.300 -0.028 0.000 1.141 61 R CA -0.036 56.118 56.100 0.089 0.000 1.116 61 R CB -0.344 30.056 30.300 0.167 0.000 1.135 61 R HN 0.787 nan 8.270 nan 0.000 0.529 62 G N 2.260 111.016 108.800 -0.073 0.000 2.341 62 G HA2 -0.288 3.659 3.960 -0.023 0.000 0.292 62 G HA3 -0.288 3.659 3.960 -0.023 0.000 0.292 62 G C 0.745 175.557 174.900 -0.147 0.000 1.021 62 G CA 0.582 45.628 45.100 -0.090 0.000 0.905 62 G HN 1.173 nan 8.290 nan 0.000 0.508 63 G N -2.754 105.864 108.800 -0.303 0.000 2.175 63 G HA2 -0.044 3.902 3.960 -0.023 0.000 0.244 63 G HA3 -0.044 3.902 3.960 -0.023 0.000 0.244 63 G C 0.288 174.947 174.900 -0.403 0.000 0.982 63 G CA 0.671 45.565 45.100 -0.345 0.000 0.641 63 G HN 1.643 nan 8.290 nan 0.000 0.527 64 T N 0.975 115.310 114.554 -0.365 0.000 2.771 64 T HA 0.612 4.948 4.350 -0.023 0.000 0.281 64 T C -0.684 173.790 174.700 -0.378 0.000 0.982 64 T CA -0.199 61.749 62.100 -0.254 0.000 0.978 64 T CB 1.175 70.009 68.868 -0.058 0.000 0.930 64 T HN 0.235 nan 8.240 nan 0.000 0.447 65 Y N 1.685 121.886 120.300 -0.165 0.000 2.387 65 Y HA 0.533 5.069 4.550 -0.023 0.000 0.336 65 Y C -0.526 175.183 175.900 -0.318 0.000 1.067 65 Y CA -1.039 57.054 58.100 -0.011 0.000 1.114 65 Y CB 1.184 39.735 38.460 0.152 0.000 1.208 65 Y HN 0.582 nan 8.280 nan 0.000 0.458 66 Y N 1.103 121.662 120.300 0.431 0.000 2.327 66 Y HA 0.433 4.968 4.550 -0.024 0.000 0.325 66 Y C -0.146 175.982 175.900 0.381 0.000 0.999 66 Y CA -0.980 57.313 58.100 0.322 0.000 1.195 66 Y CB 1.775 40.372 38.460 0.228 0.000 1.132 66 Y HN 0.566 nan 8.280 nan 0.000 0.455 67 S N 4.076 119.952 115.700 0.294 0.000 2.621 67 S HA 0.909 5.366 4.470 -0.023 0.000 0.302 67 S C -0.918 173.710 174.600 0.047 0.000 1.093 67 S CA -0.642 57.575 58.200 0.028 0.000 1.017 67 S CB 2.262 65.290 63.200 -0.285 0.000 1.077 67 S HN 0.731 nan 8.310 nan 0.000 0.517 68 I N 0.597 121.148 120.570 -0.032 0.000 2.828 68 I HA 0.372 4.529 4.170 -0.023 0.000 0.295 68 I C -0.522 175.537 176.117 -0.097 0.000 1.459 68 I CA -0.341 60.953 61.300 -0.011 0.000 1.015 68 I CB 2.100 40.148 38.000 0.079 0.000 1.345 68 I HN 0.877 nan 8.210 nan 0.000 0.449 69 S N 4.409 120.035 115.700 -0.123 0.000 2.549 69 S HA 0.274 4.731 4.470 -0.023 0.000 0.286 69 S C 1.295 175.720 174.600 -0.291 0.000 1.314 69 S CA 0.498 58.587 58.200 -0.185 0.000 1.062 69 S CB 1.391 64.502 63.200 -0.147 0.000 0.865 69 S HN 0.788 nan 8.310 nan 0.000 0.498 70 A N 4.816 127.334 122.820 -0.503 0.000 1.978 70 A HA 0.021 4.328 4.320 -0.023 0.000 0.220 70 A C 2.107 179.416 177.584 -0.459 0.000 1.170 70 A CA 1.817 53.332 52.037 -0.870 0.000 0.636 70 A CB -1.338 17.013 19.000 -1.081 0.000 0.810 70 A HN 1.102 nan 8.150 nan 0.000 0.448 71 G N -0.869 107.732 108.800 -0.331 0.000 2.559 71 G HA2 -0.123 3.823 3.960 -0.023 0.000 0.216 71 G HA3 -0.123 3.823 3.960 -0.023 0.000 0.216 71 G C 0.946 175.755 174.900 -0.151 0.000 1.126 71 G CA 0.812 45.776 45.100 -0.227 0.000 0.778 71 G HN 0.543 nan 8.290 nan 0.000 0.543 72 N N -0.207 118.402 118.700 -0.151 0.000 2.205 72 N HA 0.101 4.828 4.740 -0.023 0.000 0.201 72 N C 0.495 175.949 175.510 -0.094 0.000 1.128 72 N CA -0.014 52.973 53.050 -0.104 0.000 0.867 72 N CB 1.219 39.652 38.487 -0.090 0.000 0.996 72 N HN 0.282 nan 8.380 nan 0.000 0.503 73 V N -1.280 118.578 119.914 -0.093 0.000 2.567 73 V HA 0.554 4.661 4.120 -0.023 0.000 0.289 73 V C 0.291 176.358 176.094 -0.045 0.000 1.049 73 V CA -0.798 61.467 62.300 -0.059 0.000 0.969 73 V CB 1.698 33.553 31.823 0.054 0.000 0.995 73 V HN -0.223 nan 8.190 nan 0.000 0.471 74 V N 5.979 125.840 119.914 -0.088 0.000 2.350 74 V HA 0.455 4.561 4.120 -0.023 0.000 0.276 74 V C 0.081 176.228 176.094 0.089 0.000 1.028 74 V CA -0.221 62.070 62.300 -0.014 0.000 0.860 74 V CB 0.874 32.673 31.823 -0.041 0.000 0.990 74 V HN 0.791 nan 8.190 nan 0.000 0.453 75 I N 4.830 125.500 120.570 0.166 0.000 2.331 75 I HA 0.469 4.626 4.170 -0.023 0.000 0.292 75 I C -0.065 176.196 176.117 0.240 0.000 0.998 75 I CA -0.192 61.245 61.300 0.228 0.000 1.267 75 I CB 1.551 39.686 38.000 0.225 0.000 1.386 75 I HN 0.612 nan 8.210 nan 0.000 0.476 76 Q N 5.035 125.000 119.800 0.275 0.000 2.353 76 Q HA 0.460 4.786 4.340 -0.023 0.000 0.268 76 Q C -1.035 175.016 176.000 0.083 0.000 1.045 76 Q CA -0.486 55.419 55.803 0.170 0.000 0.811 76 Q CB 1.953 30.775 28.738 0.140 0.000 1.305 76 Q HN 0.654 nan 8.270 nan 0.000 0.447 77 S N 3.725 119.448 115.700 0.038 0.000 2.585 77 S HA 0.226 4.683 4.470 -0.023 0.000 0.273 77 S C 0.925 175.489 174.600 -0.059 0.000 1.339 77 S CA -0.402 57.794 58.200 -0.008 0.000 1.028 77 S CB 0.420 63.620 63.200 -0.001 0.000 0.906 77 S HN 0.750 nan 8.310 nan 0.000 0.528 78 L N 0.856 122.023 121.223 -0.093 0.000 2.240 78 L HA 0.152 4.479 4.340 -0.023 0.000 0.211 78 L C 0.730 177.525 176.870 -0.125 0.000 1.106 78 L CA 0.803 55.558 54.840 -0.142 0.000 0.793 78 L CB -0.074 41.886 42.059 -0.165 0.000 0.927 78 L HN 0.580 nan 8.230 nan 0.000 0.446 79 D N -2.287 118.059 120.400 -0.090 0.000 2.738 79 D HA 0.181 4.807 4.640 -0.023 0.000 0.308 79 D C -1.041 175.234 176.300 -0.041 0.000 1.311 79 D CA -0.358 53.600 54.000 -0.070 0.000 0.799 79 D CB 1.460 42.214 40.800 -0.076 0.000 1.332 79 D HN -0.215 nan 8.370 nan 0.000 0.441 80 V N -0.207 119.690 119.914 -0.027 0.000 2.872 80 V HA 0.658 4.765 4.120 -0.023 0.000 0.307 80 V C 1.063 177.161 176.094 0.007 0.000 1.072 80 V CA 0.651 62.948 62.300 -0.005 0.000 1.148 80 V CB -0.042 31.778 31.823 -0.004 0.000 0.954 80 V HN 1.142 nan 8.190 nan 0.000 0.490 81 G N 2.882 111.704 108.800 0.036 0.000 2.741 81 G HA2 -0.180 3.767 3.960 -0.023 0.000 0.222 81 G HA3 -0.180 3.767 3.960 -0.023 0.000 0.222 81 G C -0.800 174.167 174.900 0.113 0.000 1.364 81 G CA 0.020 45.165 45.100 0.076 0.000 0.866 81 G HN 2.009 nan 8.290 nan 0.000 0.555 82 F N 1.130 121.082 119.950 0.003 0.000 2.424 82 F HA 0.640 5.153 4.527 -0.024 0.000 0.356 82 F C 1.230 177.037 175.800 0.012 0.000 1.110 82 F CA -0.356 57.650 58.000 0.010 0.000 1.161 82 F CB 1.341 40.354 39.000 0.021 0.000 1.115 82 F HN 0.288 nan 8.300 nan 0.000 0.507 83 Q N 3.643 123.048 119.800 -0.658 0.000 2.149 83 Q HA 0.088 4.414 4.340 -0.023 0.000 0.221 83 Q C 0.842 176.436 176.000 -0.676 0.000 0.807 83 Q CA 0.384 55.885 55.803 -0.504 0.000 1.000 83 Q CB 0.124 28.713 28.738 -0.248 0.000 1.157 83 Q HN 0.985 nan 8.270 nan 0.000 0.487 84 D N -0.169 119.374 120.400 -1.428 0.000 4.365 84 D HA -0.219 4.407 4.640 -0.023 0.000 0.211 84 D C 0.015 176.103 176.300 -0.354 0.000 1.059 84 D CA 1.596 55.110 54.000 -0.810 0.000 2.239 84 D CB -0.990 39.713 40.800 -0.162 0.000 1.164 84 D HN 0.136 nan 8.370 nan 0.000 0.406 85 V N 1.801 121.581 119.914 -0.223 0.000 2.617 85 V HA 0.319 4.425 4.120 -0.023 0.000 0.304 85 V C 0.973 176.994 176.094 -0.123 0.000 1.040 85 V CA 0.594 62.813 62.300 -0.134 0.000 1.149 85 V CB 0.642 32.423 31.823 -0.071 0.000 0.914 85 V HN 0.425 nan 8.190 nan 0.000 0.487 86 V N 3.578 123.459 119.914 -0.055 0.000 3.074 86 V HA 0.690 4.796 4.120 -0.023 0.000 0.314 86 V C -0.521 175.618 176.094 0.075 0.000 1.117 86 V CA -1.230 61.075 62.300 0.009 0.000 1.014 86 V CB 2.054 33.919 31.823 0.069 0.000 1.057 86 V HN 0.577 nan 8.190 nan 0.000 0.438 87 L N 2.684 123.983 121.223 0.127 0.000 2.312 87 L HA 0.634 4.960 4.340 -0.023 0.000 0.281 87 L C -0.079 177.047 176.870 0.428 0.000 1.070 87 L CA -0.095 54.906 54.840 0.269 0.000 0.805 87 L CB 1.425 43.587 42.059 0.171 0.000 1.174 87 L HN 0.761 nan 8.230 nan 0.000 0.434 88 M N 4.639 124.497 119.600 0.430 0.000 2.204 88 M HA 0.326 4.792 4.480 -0.023 0.000 0.293 88 M C -1.146 175.100 176.300 -0.090 0.000 0.994 88 M CA -0.638 54.791 55.300 0.216 0.000 0.925 88 M CB 1.593 34.307 32.600 0.190 0.000 1.577 88 M HN 0.438 nan 8.290 nan 0.000 0.439 89 K N 4.469 124.501 120.400 -0.613 0.000 2.248 89 K HA 0.528 4.834 4.320 -0.023 0.000 0.281 89 K C -1.691 174.607 176.600 -0.504 0.000 1.054 89 K CA -0.423 55.221 56.287 -1.071 0.000 0.903 89 K CB 1.021 32.503 32.500 -1.698 0.000 1.077 89 K HN 0.614 nan 8.250 nan 0.000 0.474 90 V N 7.962 127.619 119.914 -0.430 0.000 2.305 90 V HA 0.189 4.295 4.120 -0.023 0.000 0.275 90 V C -1.882 174.043 176.094 -0.281 0.000 1.020 90 V CA -1.650 60.452 62.300 -0.330 0.000 0.811 90 V CB 1.165 32.660 31.823 -0.546 0.000 1.031 90 V HN 0.770 nan 8.190 nan 0.000 0.439 91 P HA -0.147 nan 4.420 nan 0.000 0.218 91 P C 1.570 178.792 177.300 -0.130 0.000 1.146 91 P CA 1.609 64.611 63.100 -0.164 0.000 0.813 91 P CB 0.112 31.741 31.700 -0.117 0.000 0.778 92 T N -4.693 109.798 114.554 -0.105 0.000 3.100 92 T HA 0.115 4.451 4.350 -0.023 0.000 0.253 92 T C 0.704 175.324 174.700 -0.132 0.000 1.118 92 T CA -0.179 61.900 62.100 -0.034 0.000 1.058 92 T CB -0.595 68.323 68.868 0.084 0.000 0.953 92 T HN -0.116 nan 8.240 nan 0.000 0.515 93 I N 3.311 123.701 120.570 -0.301 0.000 2.575 93 I HA 0.357 4.513 4.170 -0.023 0.000 0.285 93 I C -2.319 173.464 176.117 -0.557 0.000 1.085 93 I CA -2.691 58.268 61.300 -0.567 0.000 1.403 93 I CB 0.791 38.507 38.000 -0.473 0.000 1.409 93 I HN -0.037 nan 8.210 nan 0.000 0.557 94 P HA 0.024 nan 4.420 nan 0.000 0.268 94 P C -1.100 175.864 177.300 -0.561 0.000 1.205 94 P CA -0.377 62.413 63.100 -0.517 0.000 0.771 94 P CB 0.293 31.698 31.700 -0.491 0.000 0.858 95 K N 3.101 123.305 120.400 -0.327 0.000 2.511 95 K HA 0.013 4.319 4.320 -0.023 0.000 0.280 95 K C -0.702 175.737 176.600 -0.268 0.000 1.008 95 K CA 0.247 56.405 56.287 -0.215 0.000 1.050 95 K CB -0.107 32.337 32.500 -0.094 0.000 0.889 95 K HN 0.210 nan 8.250 nan 0.000 0.484 96 F N 3.025 122.946 119.950 -0.048 0.000 2.371 96 F HA 0.254 4.767 4.527 -0.024 0.000 0.329 96 F C 1.098 176.891 175.800 -0.013 0.000 1.107 96 F CA -0.446 57.538 58.000 -0.027 0.000 1.137 96 F CB 0.821 39.813 39.000 -0.013 0.000 1.214 96 F HN 0.480 nan 8.300 nan 0.000 0.536 97 R N 1.954 122.583 120.500 0.215 0.000 2.538 97 R HA -0.047 4.280 4.340 -0.023 0.000 0.282 97 R C -0.596 175.780 176.300 0.126 0.000 1.009 97 R CA -0.358 55.822 56.100 0.134 0.000 1.063 97 R CB 0.099 30.468 30.300 0.114 0.000 0.945 97 R HN 0.576 nan 8.270 nan 0.000 0.414 98 D N 5.465 125.909 120.400 0.073 0.000 2.346 98 D HA -0.016 4.610 4.640 -0.023 0.000 0.260 98 D C 0.832 177.157 176.300 0.042 0.000 1.252 98 D CA -0.104 53.908 54.000 0.020 0.000 0.895 98 D CB 0.397 41.188 40.800 -0.014 0.000 1.097 98 D HN 0.617 nan 8.370 nan 0.000 0.489 99 I N 0.775 121.373 120.570 0.046 0.000 3.974 99 I HA 0.119 4.276 4.170 -0.023 0.000 0.334 99 I C 1.543 177.774 176.117 0.190 0.000 1.437 99 I CA -0.321 61.092 61.300 0.188 0.000 1.113 99 I CB 0.016 38.151 38.000 0.226 0.000 1.063 99 I HN 0.199 nan 8.210 nan 0.000 0.400 100 T N -1.546 112.944 114.554 -0.107 0.000 2.803 100 T HA -0.156 4.181 4.350 -0.023 0.000 0.269 100 T C 1.693 176.444 174.700 0.085 0.000 1.052 100 T CA 1.234 63.154 62.100 -0.300 0.000 1.136 100 T CB -0.387 68.038 68.868 -0.739 0.000 0.864 100 T HN 0.378 nan 8.240 nan 0.000 0.467 101 Q N 0.343 120.134 119.800 -0.015 0.000 2.472 101 Q HA 0.022 4.349 4.340 -0.023 0.000 0.208 101 Q C 1.529 177.471 176.000 -0.097 0.000 0.958 101 Q CA 0.754 56.517 55.803 -0.067 0.000 0.932 101 Q CB -0.356 28.276 28.738 -0.177 0.000 1.007 101 Q HN 0.751 nan 8.270 nan 0.000 0.508 102 H N -1.373 117.800 119.070 0.171 0.000 2.539 102 H HA 0.131 4.673 4.556 -0.023 0.000 0.269 102 H C -0.120 175.252 175.328 0.075 0.000 0.980 102 H CA -0.176 55.925 56.048 0.088 0.000 1.152 102 H CB 0.154 29.923 29.762 0.012 0.000 1.407 102 H HN 0.092 nan 8.280 nan 0.000 0.564 103 F N 0.749 120.805 119.950 0.177 0.000 2.389 103 F HA 0.157 4.671 4.527 -0.022 0.000 0.337 103 F C 1.012 176.889 175.800 0.129 0.000 1.112 103 F CA -0.637 57.475 58.000 0.186 0.000 1.192 103 F CB 0.803 39.998 39.000 0.325 0.000 1.185 103 F HN -0.086 nan 8.300 nan 0.000 0.552 104 I N 3.369 124.088 120.570 0.249 0.000 2.752 104 I HA -0.004 4.152 4.170 -0.023 0.000 0.287 104 I C -0.014 176.213 176.117 0.184 0.000 1.188 104 I CA -0.088 61.319 61.300 0.179 0.000 1.427 104 I CB 0.227 38.329 38.000 0.170 0.000 1.365 104 I HN 0.517 nan 8.210 nan 0.000 0.585 105 K N 5.837 126.315 120.400 0.129 0.000 2.237 105 K HA 0.042 4.348 4.320 -0.023 0.000 0.270 105 K C 0.747 177.399 176.600 0.086 0.000 1.015 105 K CA -0.463 55.881 56.287 0.095 0.000 0.949 105 K CB 1.199 33.740 32.500 0.068 0.000 0.976 105 K HN 0.417 nan 8.250 nan 0.000 0.472 106 K N 2.142 122.576 120.400 0.056 0.000 2.089 106 K HA -0.170 4.137 4.320 -0.023 0.000 0.210 106 K C 1.726 178.350 176.600 0.041 0.000 1.048 106 K CA 2.162 58.472 56.287 0.038 0.000 0.926 106 K CB -0.714 31.788 32.500 0.004 0.000 0.714 106 K HN 0.823 nan 8.250 nan 0.000 0.448 107 G N -0.366 108.456 108.800 0.036 0.000 2.471 107 G HA2 -0.176 3.770 3.960 -0.023 0.000 0.219 107 G HA3 -0.176 3.770 3.960 -0.023 0.000 0.219 107 G C 0.782 175.710 174.900 0.048 0.000 1.125 107 G CA 0.931 46.051 45.100 0.033 0.000 0.775 107 G HN 0.358 nan 8.290 nan 0.000 0.548 108 D N -0.257 120.184 120.400 0.067 0.000 2.349 108 D HA 0.094 4.720 4.640 -0.023 0.000 0.214 108 D C 2.488 178.860 176.300 0.120 0.000 1.063 108 D CA -0.160 53.888 54.000 0.079 0.000 0.847 108 D CB 0.528 41.372 40.800 0.074 0.000 0.933 108 D HN 0.126 nan 8.370 nan 0.000 0.513 109 V N 1.981 121.983 119.914 0.146 0.000 2.278 109 V HA -0.235 3.871 4.120 -0.023 0.000 0.251 109 V C -0.566 175.675 176.094 0.244 0.000 1.062 109 V CA 1.922 64.368 62.300 0.244 0.000 1.038 109 V CB -1.388 30.509 31.823 0.125 0.000 0.646 109 V HN 0.190 nan 8.190 nan 0.000 0.447 110 P HA -0.137 nan 4.420 nan 0.000 0.221 110 P C 1.498 178.867 177.300 0.115 0.000 1.145 110 P CA 1.252 64.418 63.100 0.111 0.000 0.795 110 P CB -0.149 31.588 31.700 0.062 0.000 0.775 111 R N -0.800 119.762 120.500 0.104 0.000 2.235 111 R HA 0.122 4.448 4.340 -0.023 0.000 0.213 111 R C 1.929 178.264 176.300 0.059 0.000 1.059 111 R CA 1.020 57.161 56.100 0.069 0.000 0.997 111 R CB -0.435 29.895 30.300 0.050 0.000 0.884 111 R HN 0.159 nan 8.270 nan 0.000 0.462 112 A N 0.728 123.605 122.820 0.096 0.000 2.147 112 A HA 0.165 4.472 4.320 -0.023 0.000 0.211 112 A C 0.865 178.487 177.584 0.064 0.000 1.160 112 A CA -0.143 51.893 52.037 -0.003 0.000 0.781 112 A CB 0.143 19.026 19.000 -0.195 0.000 0.842 112 A HN 0.076 nan 8.150 nan 0.000 0.475 113 L N 0.622 121.964 121.223 0.198 0.000 2.461 113 L HA 0.055 4.381 4.340 -0.023 0.000 0.272 113 L C 0.326 177.256 176.870 0.100 0.000 1.197 113 L CA -0.135 54.826 54.840 0.203 0.000 0.836 113 L CB 0.061 42.227 42.059 0.178 0.000 1.105 113 L HN 0.467 nan 8.230 nan 0.000 0.477 114 N N 1.026 119.780 118.700 0.090 0.000 2.800 114 N HA -0.188 4.539 4.740 -0.023 0.000 0.250 114 N C -0.317 175.209 175.510 0.026 0.000 1.078 114 N CA 1.079 54.160 53.050 0.052 0.000 0.804 114 N CB -0.757 37.757 38.487 0.044 0.000 1.135 114 N HN 0.621 nan 8.380 nan 0.000 0.565 115 R N -0.023 120.485 120.500 0.013 0.000 2.803 115 R HA 0.585 4.911 4.340 -0.023 0.000 0.276 115 R C 0.518 176.795 176.300 -0.038 0.000 0.978 115 R CA -0.905 55.186 56.100 -0.016 0.000 0.939 115 R CB 1.467 31.751 30.300 -0.028 0.000 1.179 115 R HN -0.042 nan 8.270 nan 0.000 0.472 116 L N 1.212 122.410 121.223 -0.042 0.000 2.482 116 L HA 0.366 4.693 4.340 -0.023 0.000 0.273 116 L C 0.390 177.205 176.870 -0.092 0.000 1.228 116 L CA 0.135 54.943 54.840 -0.054 0.000 0.827 116 L CB 0.309 42.341 42.059 -0.045 0.000 1.099 116 L HN 0.745 nan 8.230 nan 0.000 0.494 117 A N 0.798 123.557 122.820 -0.101 0.000 2.593 117 A HA 0.783 5.089 4.320 -0.023 0.000 0.290 117 A C -0.907 176.608 177.584 -0.114 0.000 1.126 117 A CA -0.496 51.457 52.037 -0.139 0.000 0.695 117 A CB 1.905 20.781 19.000 -0.207 0.000 1.290 117 A HN 0.552 nan 8.150 nan 0.000 0.414 118 T N 1.365 115.843 114.554 -0.127 0.000 2.841 118 T HA 0.477 4.814 4.350 -0.023 0.000 0.285 118 T C -0.816 173.811 174.700 -0.121 0.000 0.991 118 T CA -0.264 61.771 62.100 -0.109 0.000 0.966 118 T CB 1.042 69.852 68.868 -0.097 0.000 0.962 118 T HN 0.771 nan 8.240 nan 0.000 0.438 119 L N 5.348 126.500 121.223 -0.118 0.000 2.315 119 L HA 0.498 4.824 4.340 -0.023 0.000 0.283 119 L C -0.700 176.102 176.870 -0.114 0.000 1.089 119 L CA -0.028 54.733 54.840 -0.132 0.000 0.833 119 L CB 0.316 42.257 42.059 -0.195 0.000 1.170 119 L HN 0.436 nan 8.230 nan 0.000 0.442 120 V N 5.911 125.767 119.914 -0.098 0.000 2.318 120 V HA 0.603 4.710 4.120 -0.023 0.000 0.271 120 V C 0.345 176.406 176.094 -0.056 0.000 1.030 120 V CA -0.102 62.152 62.300 -0.077 0.000 0.844 120 V CB 0.615 32.390 31.823 -0.079 0.000 1.015 120 V HN 0.976 nan 8.190 nan 0.000 0.460 121 T N 2.992 117.516 114.554 -0.049 0.000 2.647 121 T HA 0.747 5.083 4.350 -0.023 0.000 0.295 121 T C -0.521 174.171 174.700 -0.013 0.000 1.126 121 T CA 0.304 62.389 62.100 -0.026 0.000 1.040 121 T CB 2.220 71.059 68.868 -0.049 0.000 1.472 121 T HN 0.836 nan 8.240 nan 0.000 0.500 122 T N -1.169 113.389 114.554 0.008 0.000 2.883 122 T HA 0.719 5.055 4.350 -0.023 0.000 0.296 122 T C -1.445 173.268 174.700 0.022 0.000 1.117 122 T CA -0.601 61.504 62.100 0.009 0.000 1.006 122 T CB 1.329 70.204 68.868 0.012 0.000 1.191 122 T HN 0.440 nan 8.240 nan 0.000 0.508 123 V N 3.397 123.320 119.914 0.016 0.000 2.334 123 V HA 0.444 4.550 4.120 -0.023 0.000 0.281 123 V C 0.653 176.757 176.094 0.017 0.000 1.016 123 V CA -0.654 61.664 62.300 0.029 0.000 0.832 123 V CB 0.391 32.230 31.823 0.026 0.000 0.999 123 V HN 1.144 nan 8.190 nan 0.000 0.439 124 N N 4.272 122.989 118.700 0.028 0.000 2.698 124 N HA -0.238 4.488 4.740 -0.023 0.000 0.258 124 N C 1.140 176.611 175.510 -0.066 0.000 0.978 124 N CA 1.850 54.888 53.050 -0.019 0.000 0.777 124 N CB -0.929 37.543 38.487 -0.026 0.000 0.907 124 N HN 1.422 nan 8.380 nan 0.000 0.543 125 G N -2.354 106.422 108.800 -0.040 0.000 2.234 125 G HA2 -0.265 3.681 3.960 -0.023 0.000 0.235 125 G HA3 -0.265 3.681 3.960 -0.023 0.000 0.235 125 G C 0.273 175.154 174.900 -0.033 0.000 0.997 125 G CA 0.348 45.418 45.100 -0.050 0.000 0.623 125 G HN 0.636 nan 8.290 nan 0.000 0.514 126 T N 4.312 118.851 114.554 -0.025 0.000 2.727 126 T HA 0.498 4.835 4.350 -0.023 0.000 0.295 126 T C -2.254 172.438 174.700 -0.014 0.000 0.915 126 T CA -0.478 61.610 62.100 -0.019 0.000 1.066 126 T CB 1.613 70.471 68.868 -0.016 0.000 0.891 126 T HN 0.152 nan 8.240 nan 0.000 0.516 127 P HA 0.257 nan 4.420 nan 0.000 0.271 127 P C -0.504 176.783 177.300 -0.022 0.000 1.216 127 P CA -0.061 63.029 63.100 -0.017 0.000 0.771 127 P CB 0.475 32.165 31.700 -0.017 0.000 0.864 128 M N 2.734 122.317 119.600 -0.028 0.000 2.386 128 M HA 0.401 4.867 4.480 -0.023 0.000 0.293 128 M C -0.861 175.410 176.300 -0.048 0.000 1.120 128 M CA -0.637 54.642 55.300 -0.035 0.000 0.909 128 M CB 2.169 34.748 32.600 -0.035 0.000 1.661 128 M HN 0.063 nan 8.290 nan 0.000 0.452 129 L N 4.551 125.745 121.223 -0.048 0.000 2.276 129 L HA 0.550 4.876 4.340 -0.023 0.000 0.286 129 L C -0.833 176.001 176.870 -0.061 0.000 1.024 129 L CA -0.679 54.127 54.840 -0.058 0.000 0.826 129 L CB 1.027 43.054 42.059 -0.052 0.000 1.211 129 L HN 0.540 nan 8.230 nan 0.000 0.422 130 I N 2.228 122.752 120.570 -0.077 0.000 2.355 130 I HA 0.240 4.396 4.170 -0.023 0.000 0.288 130 I C 0.393 176.465 176.117 -0.075 0.000 0.999 130 I CA -0.228 61.025 61.300 -0.078 0.000 1.163 130 I CB 1.570 39.506 38.000 -0.107 0.000 1.316 130 I HN 0.501 nan 8.210 nan 0.000 0.454 131 S N 6.273 121.938 115.700 -0.057 0.000 2.549 131 S HA 0.219 4.675 4.470 -0.023 0.000 0.283 131 S C 0.155 174.727 174.600 -0.047 0.000 1.320 131 S CA -0.439 57.730 58.200 -0.052 0.000 1.058 131 S CB 0.722 63.899 63.200 -0.039 0.000 0.882 131 S HN 0.433 nan 8.310 nan 0.000 0.498 132 E N 1.140 121.310 120.200 -0.050 0.000 2.199 132 E HA 0.457 4.794 4.350 -0.023 0.000 0.269 132 E C 0.495 177.080 176.600 -0.026 0.000 0.899 132 E CA -0.760 55.620 56.400 -0.034 0.000 0.772 132 E CB 1.754 31.430 29.700 -0.040 0.000 1.155 132 E HN 0.658 nan 8.360 nan 0.000 0.408 133 G N 2.637 111.432 108.800 -0.008 0.000 2.683 133 G HA2 0.159 4.106 3.960 -0.023 0.000 0.260 133 G HA3 0.159 4.106 3.960 -0.023 0.000 0.260 133 G C -2.345 172.556 174.900 0.003 0.000 1.238 133 G CA -0.901 44.198 45.100 -0.001 0.000 0.934 133 G HN 0.247 nan 8.290 nan 0.000 0.534 134 P HA 0.046 nan 4.420 nan 0.000 0.262 134 P C -0.053 177.273 177.300 0.044 0.000 1.182 134 P CA 0.339 63.449 63.100 0.017 0.000 0.761 134 P CB 0.367 32.079 31.700 0.020 0.000 0.795 135 L N 3.929 125.187 121.223 0.058 0.000 2.371 135 L HA 0.302 4.629 4.340 -0.023 0.000 0.272 135 L C 1.039 178.022 176.870 0.188 0.000 1.124 135 L CA -0.166 54.756 54.840 0.137 0.000 0.816 135 L CB 0.404 42.549 42.059 0.143 0.000 1.129 135 L HN 0.257 nan 8.230 nan 0.000 0.448 136 K N 2.588 123.112 120.400 0.206 0.000 2.350 136 K HA 0.595 4.902 4.320 -0.023 0.000 0.241 136 K C -0.955 175.738 176.600 0.156 0.000 0.994 136 K CA -0.981 55.400 56.287 0.157 0.000 0.839 136 K CB 2.272 34.824 32.500 0.086 0.000 1.244 136 K HN 0.359 nan 8.250 nan 0.000 0.443 137 M N 1.822 121.428 119.600 0.010 0.000 2.181 137 M HA 0.237 4.704 4.480 -0.023 0.000 0.323 137 M C -0.881 175.349 176.300 -0.117 0.000 1.004 137 M CA 0.017 55.210 55.300 -0.178 0.000 0.941 137 M CB 1.200 33.579 32.600 -0.367 0.000 1.579 137 M HN 0.253 nan 8.290 nan 0.000 0.427 138 E N 3.563 123.698 120.200 -0.108 0.000 2.146 138 E HA 0.138 4.474 4.350 -0.023 0.000 0.282 138 E C 0.135 176.682 176.600 -0.088 0.000 0.989 138 E CA -0.271 56.091 56.400 -0.063 0.000 0.799 138 E CB 1.172 30.863 29.700 -0.015 0.000 1.088 138 E HN 0.664 nan 8.360 nan 0.000 0.397 139 E N 2.065 122.223 120.200 -0.071 0.000 2.077 139 E HA -0.112 4.224 4.350 -0.023 0.000 0.193 139 E C -0.126 176.445 176.600 -0.048 0.000 0.989 139 E CA 1.367 57.725 56.400 -0.070 0.000 0.800 139 E CB 0.225 29.894 29.700 -0.052 0.000 0.746 139 E HN 0.326 nan 8.360 nan 0.000 0.452 140 K N -0.153 120.232 120.400 -0.025 0.000 2.545 140 K HA 0.598 4.904 4.320 -0.023 0.000 0.252 140 K C -1.094 175.517 176.600 0.017 0.000 0.948 140 K CA -0.392 55.893 56.287 -0.004 0.000 0.827 140 K CB 2.473 34.972 32.500 -0.003 0.000 1.128 140 K HN -0.094 nan 8.250 nan 0.000 0.429 141 A N 2.313 125.163 122.820 0.050 0.000 2.318 141 A HA 0.601 4.908 4.320 -0.023 0.000 0.324 141 A C -0.487 177.170 177.584 0.121 0.000 1.170 141 A CA -0.481 51.620 52.037 0.106 0.000 0.810 141 A CB 0.994 20.086 19.000 0.153 0.000 1.198 141 A HN 0.538 nan 8.150 nan 0.000 0.484 142 T N 2.640 117.251 114.554 0.096 0.000 2.807 142 T HA 0.667 5.004 4.350 -0.023 0.000 0.279 142 T C -1.029 173.726 174.700 0.091 0.000 0.993 142 T CA -0.015 62.080 62.100 -0.009 0.000 0.970 142 T CB 0.602 69.446 68.868 -0.039 0.000 0.950 142 T HN 0.642 nan 8.240 nan 0.000 0.441 143 Y N -0.161 120.135 120.300 -0.008 0.000 2.597 143 Y HA 0.783 5.319 4.550 -0.023 0.000 0.340 143 Y C -0.763 175.110 175.900 -0.046 0.000 1.097 143 Y CA -1.615 56.471 58.100 -0.024 0.000 1.037 143 Y CB 0.535 38.980 38.460 -0.025 0.000 1.305 143 Y HN 0.406 nan 8.280 nan 0.000 0.463 144 V N 3.080 123.059 119.914 0.107 0.000 2.649 144 V HA 0.251 4.357 4.120 -0.023 0.000 0.292 144 V C -0.684 175.443 176.094 0.055 0.000 1.055 144 V CA -0.118 62.188 62.300 0.009 0.000 1.023 144 V CB 0.819 32.636 31.823 -0.009 0.000 0.992 144 V HN 0.982 nan 8.190 nan 0.000 0.480 145 H N 6.251 125.230 119.070 -0.152 0.000 2.589 145 H HA 0.386 4.929 4.556 -0.023 0.000 0.335 145 H C -0.630 174.621 175.328 -0.129 0.000 1.019 145 H CA -0.887 55.052 56.048 -0.181 0.000 1.213 145 H CB 1.413 30.997 29.762 -0.297 0.000 1.472 145 H HN 0.709 nan 8.280 nan 0.000 0.508 146 K N 5.396 125.447 120.400 -0.582 0.000 2.285 146 K HA 0.203 4.509 4.320 -0.023 0.000 0.286 146 K C -0.371 175.848 176.600 -0.635 0.000 1.072 146 K CA -0.536 55.482 56.287 -0.448 0.000 0.913 146 K CB 0.729 33.102 32.500 -0.212 0.000 1.067 146 K HN 0.569 nan 8.250 nan 0.000 0.479 147 K N 2.173 122.349 120.400 -0.374 0.000 2.140 147 K HA 0.106 4.413 4.320 -0.023 0.000 0.237 147 K C 0.950 177.520 176.600 -0.049 0.000 1.045 147 K CA -0.729 55.469 56.287 -0.148 0.000 0.896 147 K CB 0.387 32.883 32.500 -0.007 0.000 1.122 147 K HN 0.513 nan 8.250 nan 0.000 0.503 148 N N 1.623 120.346 118.700 0.038 0.000 2.289 148 N HA -0.147 4.579 4.740 -0.023 0.000 0.184 148 N C 0.719 176.243 175.510 0.023 0.000 1.016 148 N CA 1.252 54.327 53.050 0.043 0.000 0.872 148 N CB -0.255 38.276 38.487 0.073 0.000 0.973 148 N HN 0.567 nan 8.380 nan 0.000 0.433 149 D N -1.246 119.166 120.400 0.019 0.000 2.328 149 D HA 0.130 4.756 4.640 -0.023 0.000 0.226 149 D C 1.254 177.551 176.300 -0.006 0.000 1.066 149 D CA 0.536 54.543 54.000 0.011 0.000 0.861 149 D CB -0.291 40.520 40.800 0.019 0.000 0.912 149 D HN 0.224 nan 8.370 nan 0.000 0.521 150 G N 0.231 109.018 108.800 -0.021 0.000 2.253 150 G HA2 -0.300 3.646 3.960 -0.023 0.000 0.251 150 G HA3 -0.300 3.646 3.960 -0.023 0.000 0.251 150 G C 0.609 175.480 174.900 -0.048 0.000 0.998 150 G CA 0.568 45.648 45.100 -0.033 0.000 0.621 150 G HN 0.810 nan 8.290 nan 0.000 0.524 151 T N -0.142 114.385 114.554 -0.045 0.000 2.813 151 T HA 0.583 4.920 4.350 -0.023 0.000 0.297 151 T C 0.431 175.077 174.700 -0.091 0.000 1.036 151 T CA 0.917 62.985 62.100 -0.053 0.000 1.044 151 T CB 1.674 70.521 68.868 -0.035 0.000 0.993 151 T HN 1.452 nan 8.240 nan 0.000 0.535 152 T N -1.330 113.167 114.554 -0.095 0.000 2.908 152 T HA 0.678 5.014 4.350 -0.023 0.000 0.290 152 T C -0.222 174.395 174.700 -0.139 0.000 1.034 152 T CA -0.686 61.337 62.100 -0.129 0.000 1.010 152 T CB 1.342 70.146 68.868 -0.107 0.000 1.068 152 T HN 1.297 nan 8.240 nan 0.000 0.481 153 V N -1.112 118.691 119.914 -0.185 0.000 2.823 153 V HA 0.743 4.849 4.120 -0.023 0.000 0.312 153 V C -1.279 174.666 176.094 -0.249 0.000 1.072 153 V CA -1.054 61.097 62.300 -0.249 0.000 0.937 153 V CB 1.696 33.256 31.823 -0.438 0.000 1.013 153 V HN 0.893 nan 8.190 nan 0.000 0.430 154 D N 3.702 123.960 120.400 -0.238 0.000 2.274 154 D HA 0.652 5.279 4.640 -0.023 0.000 0.239 154 D C -0.479 175.633 176.300 -0.313 0.000 1.104 154 D CA 0.107 53.967 54.000 -0.233 0.000 0.840 154 D CB 1.413 42.117 40.800 -0.159 0.000 1.100 154 D HN 0.649 nan 8.370 nan 0.000 0.477 155 L N 2.169 123.141 121.223 -0.419 0.000 2.329 155 L HA 0.567 4.894 4.340 -0.023 0.000 0.279 155 L C -0.003 176.610 176.870 -0.428 0.000 1.014 155 L CA -0.692 53.886 54.840 -0.437 0.000 0.814 155 L CB 1.883 43.665 42.059 -0.461 0.000 1.257 155 L HN 0.234 nan 8.230 nan 0.000 0.424 156 T N 2.282 116.753 114.554 -0.138 0.000 2.824 156 T HA 0.601 4.937 4.350 -0.023 0.000 0.282 156 T C -0.364 174.407 174.700 0.118 0.000 0.993 156 T CA -0.548 61.525 62.100 -0.045 0.000 0.967 156 T CB 2.108 70.960 68.868 -0.027 0.000 0.960 156 T HN 0.446 nan 8.240 nan 0.000 0.441 157 V N -0.306 119.665 119.914 0.094 0.000 3.074 157 V HA 0.709 4.816 4.120 -0.023 0.000 0.314 157 V C -0.991 175.125 176.094 0.036 0.000 1.117 157 V CA -1.139 61.209 62.300 0.080 0.000 1.014 157 V CB 2.214 34.085 31.823 0.079 0.000 1.057 157 V HN 0.707 nan 8.190 nan 0.000 0.438 158 D N 1.622 122.019 120.400 -0.005 0.000 2.210 158 D HA 0.360 4.987 4.640 -0.023 0.000 0.249 158 D C -0.448 175.810 176.300 -0.070 0.000 1.078 158 D CA 0.257 54.237 54.000 -0.034 0.000 0.875 158 D CB 1.320 42.096 40.800 -0.041 0.000 1.175 158 D HN 0.809 nan 8.370 nan 0.000 0.440 159 Q N -0.236 119.503 119.800 -0.102 0.000 2.420 159 Q HA -0.110 4.217 4.340 -0.023 0.000 0.359 159 Q C -1.280 174.587 176.000 -0.222 0.000 1.403 159 Q CA 0.352 56.040 55.803 -0.192 0.000 0.982 159 Q CB -0.899 27.710 28.738 -0.215 0.000 1.137 159 Q HN 0.547 nan 8.270 nan 0.000 0.317 160 A N 1.885 124.590 122.820 -0.192 0.000 2.356 160 A HA 0.668 4.975 4.320 -0.023 0.000 0.310 160 A C -0.918 176.577 177.584 -0.148 0.000 1.075 160 A CA -0.682 51.275 52.037 -0.134 0.000 0.746 160 A CB 0.755 19.759 19.000 0.007 0.000 1.221 160 A HN 0.422 nan 8.150 nan 0.000 0.443 161 W N 1.473 122.779 121.300 0.011 0.000 2.181 161 W HA 0.475 5.121 4.660 -0.023 0.000 0.335 161 W C 0.886 177.413 176.519 0.012 0.000 1.310 161 W CA 0.367 57.719 57.345 0.012 0.000 1.226 161 W CB 0.558 30.026 29.460 0.014 0.000 1.155 161 W HN 0.529 nan 8.180 nan 0.000 0.565 162 R N 1.981 122.638 120.500 0.260 0.000 2.513 162 R HA 0.651 4.977 4.340 -0.023 0.000 0.301 162 R C -0.152 176.236 176.300 0.146 0.000 0.968 162 R CA -0.772 55.423 56.100 0.158 0.000 0.872 162 R CB 1.762 32.121 30.300 0.099 0.000 1.177 162 R HN 0.680 nan 8.270 nan 0.000 0.444 163 G N 1.828 110.694 108.800 0.110 0.000 2.667 163 G HA2 0.237 4.183 3.960 -0.023 0.000 0.298 163 G HA3 0.237 4.183 3.960 -0.023 0.000 0.298 163 G C -1.381 173.551 174.900 0.053 0.000 1.377 163 G CA -0.688 44.456 45.100 0.074 0.000 0.964 163 G HN 0.396 nan 8.290 nan 0.000 0.493 164 K N 0.608 121.030 120.400 0.037 0.000 2.412 164 K HA 0.547 4.854 4.320 -0.023 0.000 0.281 164 K C 0.347 176.958 176.600 0.017 0.000 1.027 164 K CA 0.549 56.852 56.287 0.027 0.000 0.989 164 K CB 0.436 32.948 32.500 0.020 0.000 0.935 164 K HN 0.974 nan 8.250 nan 0.000 0.475 165 G N 2.562 111.373 108.800 0.019 0.000 2.328 165 G HA2 0.123 4.070 3.960 -0.023 0.000 0.295 165 G HA3 0.123 4.070 3.960 -0.023 0.000 0.295 165 G C -1.853 173.054 174.900 0.011 0.000 1.413 165 G CA -0.750 44.353 45.100 0.006 0.000 0.817 165 G HN 0.454 nan 8.290 nan 0.000 0.546 166 E N 0.015 120.213 120.200 -0.002 0.000 2.129 166 E HA 0.572 4.908 4.350 -0.023 0.000 0.268 166 E C 0.327 176.923 176.600 -0.006 0.000 0.900 166 E CA -0.361 56.041 56.400 0.004 0.000 0.755 166 E CB 1.572 31.273 29.700 0.000 0.000 1.117 166 E HN 0.818 nan 8.360 nan 0.000 0.410 167 G N 2.148 110.960 108.800 0.020 0.000 2.471 167 G HA2 0.730 4.676 3.960 -0.023 0.000 0.332 167 G HA3 0.730 4.676 3.960 -0.023 0.000 0.332 167 G C -0.594 174.332 174.900 0.043 0.000 1.176 167 G CA -0.461 44.654 45.100 0.024 0.000 0.949 167 G HN 0.327 nan 8.290 nan 0.000 0.488 168 L N 0.121 121.372 121.223 0.047 0.000 2.350 168 L HA 0.420 4.746 4.340 -0.023 0.000 0.260 168 L C -2.288 174.631 176.870 0.083 0.000 1.015 168 L CA -2.062 52.810 54.840 0.054 0.000 0.821 168 L CB 2.768 44.847 42.059 0.034 0.000 1.370 168 L HN 0.290 nan 8.230 nan 0.000 0.416 169 P HA 0.115 nan 4.420 nan 0.000 0.262 169 P C 0.610 177.976 177.300 0.111 0.000 1.182 169 P CA 0.891 64.052 63.100 0.102 0.000 0.761 169 P CB 0.562 32.312 31.700 0.084 0.000 0.795 170 G N 2.457 111.343 108.800 0.143 0.000 2.213 170 G HA2 -0.307 3.640 3.960 -0.023 0.000 0.226 170 G HA3 -0.307 3.640 3.960 -0.023 0.000 0.226 170 G C 0.921 175.905 174.900 0.141 0.000 0.992 170 G CA 0.220 45.407 45.100 0.145 0.000 0.632 170 G HN 0.472 nan 8.290 nan 0.000 0.511 171 M N 0.484 120.169 119.600 0.142 0.000 2.492 171 M HA 0.129 4.596 4.480 -0.023 0.000 0.262 171 M C 1.407 177.846 176.300 0.233 0.000 1.090 171 M CA 0.304 55.675 55.300 0.119 0.000 1.110 171 M CB -0.055 32.556 32.600 0.018 0.000 1.407 171 M HN 0.362 nan 8.290 nan 0.000 0.470 172 C N 1.255 120.739 119.300 0.306 0.000 2.641 172 C HA 0.211 4.657 4.460 -0.023 0.000 0.412 172 C C 1.829 176.913 174.990 0.157 0.000 1.312 172 C CA 1.072 60.248 59.018 0.262 0.000 1.838 172 C CB -0.316 27.537 27.740 0.189 0.000 2.682 172 C HN 0.925 nan 8.230 nan 0.000 0.627 173 G N 2.085 110.956 108.800 0.117 0.000 2.217 173 G HA2 -0.118 3.829 3.960 -0.023 0.000 0.246 173 G HA3 -0.118 3.829 3.960 -0.023 0.000 0.246 173 G C 0.464 175.423 174.900 0.098 0.000 0.990 173 G CA 0.273 45.420 45.100 0.079 0.000 0.627 173 G HN 1.302 nan 8.290 nan 0.000 0.522 174 G N 0.132 108.999 108.800 0.112 0.000 2.667 174 G HA2 0.653 4.599 3.960 -0.023 0.000 0.250 174 G HA3 0.653 4.599 3.960 -0.023 0.000 0.250 174 G C 0.281 175.220 174.900 0.065 0.000 1.212 174 G CA 0.642 45.781 45.100 0.065 0.000 0.874 174 G HN 1.587 nan 8.290 nan 0.000 0.561 175 A N -0.046 122.781 122.820 0.010 0.000 2.304 175 A HA 0.595 4.901 4.320 -0.023 0.000 0.323 175 A C -0.506 177.032 177.584 -0.076 0.000 1.195 175 A CA -0.567 51.456 52.037 -0.024 0.000 0.826 175 A CB 1.395 20.348 19.000 -0.078 0.000 1.184 175 A HN 0.775 nan 8.150 nan 0.000 0.496 176 L N 3.504 124.674 121.223 -0.087 0.000 2.290 176 L HA 0.545 4.871 4.340 -0.023 0.000 0.284 176 L C -0.599 176.131 176.870 -0.233 0.000 1.078 176 L CA 0.280 55.028 54.840 -0.154 0.000 0.815 176 L CB 1.196 43.154 42.059 -0.169 0.000 1.162 176 L HN 0.394 nan 8.230 nan 0.000 0.435 177 V N 4.635 124.417 119.914 -0.220 0.000 2.409 177 V HA 0.391 4.497 4.120 -0.023 0.000 0.291 177 V C 0.241 176.202 176.094 -0.221 0.000 1.020 177 V CA -0.611 61.557 62.300 -0.221 0.000 0.848 177 V CB 1.562 33.279 31.823 -0.177 0.000 0.990 177 V HN 0.874 nan 8.190 nan 0.000 0.430 178 S N 2.897 118.455 115.700 -0.237 0.000 2.562 178 S HA 0.085 4.542 4.470 -0.023 0.000 0.281 178 S C 1.507 176.021 174.600 -0.143 0.000 1.333 178 S CA 0.173 58.243 58.200 -0.217 0.000 1.052 178 S CB 1.010 64.083 63.200 -0.212 0.000 0.884 178 S HN 1.095 nan 8.310 nan 0.000 0.506 179 S N 3.426 119.053 115.700 -0.121 0.000 2.522 179 S HA -0.005 4.451 4.470 -0.023 0.000 0.227 179 S C 0.667 175.227 174.600 -0.066 0.000 0.986 179 S CA -0.000 58.149 58.200 -0.085 0.000 0.929 179 S CB -0.417 62.741 63.200 -0.071 0.000 0.769 179 S HN 0.706 nan 8.310 nan 0.000 0.529 180 N N 2.495 121.153 118.700 -0.070 0.000 2.402 180 N HA 0.132 4.858 4.740 -0.023 0.000 0.259 180 N C 0.687 176.175 175.510 -0.036 0.000 1.167 180 N CA 0.085 53.108 53.050 -0.046 0.000 0.949 180 N CB 0.575 39.037 38.487 -0.041 0.000 1.212 180 N HN 0.491 nan 8.380 nan 0.000 0.493 181 Q N 1.062 120.846 119.800 -0.028 0.000 2.291 181 Q HA -0.101 4.225 4.340 -0.023 0.000 0.205 181 Q C 1.545 177.540 176.000 -0.009 0.000 0.970 181 Q CA 1.198 56.989 55.803 -0.020 0.000 0.876 181 Q CB 0.105 28.833 28.738 -0.018 0.000 0.935 181 Q HN 0.762 nan 8.270 nan 0.000 0.455 182 S N 0.659 116.355 115.700 -0.007 0.000 2.481 182 S HA -0.048 4.409 4.470 -0.023 0.000 0.231 182 S C 1.563 176.167 174.600 0.006 0.000 0.996 182 S CA 0.377 58.577 58.200 0.001 0.000 0.942 182 S CB -0.351 62.850 63.200 0.002 0.000 0.768 182 S HN 0.521 nan 8.310 nan 0.000 0.520 183 I N -2.270 118.302 120.570 0.003 0.000 3.816 183 I HA 0.471 4.628 4.170 -0.023 0.000 0.334 183 I C -0.309 175.816 176.117 0.013 0.000 1.551 183 I CA -0.744 60.563 61.300 0.012 0.000 1.153 183 I CB -0.489 37.520 38.000 0.014 0.000 1.197 183 I HN -0.054 nan 8.210 nan 0.000 0.439 184 Q N 1.477 121.284 119.800 0.011 0.000 2.453 184 Q HA -0.269 4.057 4.340 -0.023 0.000 0.294 184 Q C -0.073 175.930 176.000 0.004 0.000 1.295 184 Q CA 1.174 56.990 55.803 0.021 0.000 0.853 184 Q CB -2.637 26.135 28.738 0.056 0.000 1.193 184 Q HN 0.938 nan 8.270 nan 0.000 0.461 185 N N -2.473 116.210 118.700 -0.029 0.000 2.714 185 N HA -0.209 4.518 4.740 -0.023 0.000 0.252 185 N C -0.201 175.258 175.510 -0.084 0.000 1.014 185 N CA 0.497 53.507 53.050 -0.066 0.000 0.735 185 N CB -0.743 37.700 38.487 -0.073 0.000 0.924 185 N HN 0.747 nan 8.380 nan 0.000 0.540 186 A N 0.200 122.980 122.820 -0.067 0.000 2.531 186 A HA 0.259 4.566 4.320 -0.023 0.000 0.236 186 A C 0.758 178.240 177.584 -0.169 0.000 1.062 186 A CA -0.023 51.975 52.037 -0.066 0.000 0.760 186 A CB 0.233 19.223 19.000 -0.016 0.000 0.995 186 A HN 0.415 nan 8.150 nan 0.000 0.501 187 I N 2.567 122.983 120.570 -0.256 0.000 2.587 187 I HA -0.039 4.117 4.170 -0.023 0.000 0.284 187 I C 0.850 176.778 176.117 -0.315 0.000 1.134 187 I CA 0.225 61.252 61.300 -0.456 0.000 1.410 187 I CB 0.441 37.840 38.000 -1.002 0.000 1.392 187 I HN 0.632 nan 8.210 nan 0.000 0.545 188 L N 5.994 127.066 121.223 -0.252 0.000 2.463 188 L HA 0.391 4.718 4.340 -0.023 0.000 0.219 188 L C 1.074 178.069 176.870 0.207 0.000 1.088 188 L CA 0.161 54.929 54.840 -0.120 0.000 0.849 188 L CB -0.246 41.378 42.059 -0.725 0.000 1.012 188 L HN 0.909 nan 8.230 nan 0.000 0.468 189 G N -0.122 108.751 108.800 0.121 0.000 2.351 189 G HA2 0.208 4.155 3.960 -0.023 0.000 0.279 189 G HA3 0.208 4.155 3.960 -0.023 0.000 0.279 189 G C -1.869 173.142 174.900 0.185 0.000 1.297 189 G CA -0.754 44.508 45.100 0.271 0.000 0.886 189 G HN -0.204 nan 8.290 nan 0.000 0.493 190 I N 0.847 121.531 120.570 0.190 0.000 2.466 190 I HA 0.332 4.488 4.170 -0.023 0.000 0.289 190 I C -0.131 176.066 176.117 0.132 0.000 1.026 190 I CA -0.787 60.602 61.300 0.149 0.000 1.078 190 I CB 1.337 39.413 38.000 0.127 0.000 1.249 190 I HN 0.706 nan 8.210 nan 0.000 0.429 191 H N 5.590 124.680 119.070 0.034 0.000 3.004 191 H HA 0.225 4.767 4.556 -0.023 0.000 0.316 191 H C 0.691 176.023 175.328 0.006 0.000 1.014 191 H CA 0.408 56.465 56.048 0.014 0.000 1.454 191 H CB 0.947 30.715 29.762 0.010 0.000 1.472 191 H HN 0.384 nan 8.280 nan 0.000 0.571 192 V N 1.685 121.313 119.914 -0.478 0.000 3.562 192 V HA 0.642 4.749 4.120 -0.023 0.000 0.270 192 V C 0.513 176.291 176.094 -0.527 0.000 1.418 192 V CA 0.393 62.492 62.300 -0.335 0.000 1.033 192 V CB -0.354 31.322 31.823 -0.246 0.000 0.820 192 V HN 0.811 nan 8.190 nan 0.000 0.441 193 A N -0.629 121.696 122.820 -0.825 0.000 2.594 193 A HA 0.886 5.193 4.320 -0.023 0.000 0.296 193 A C -0.388 177.002 177.584 -0.323 0.000 1.061 193 A CA 0.090 51.803 52.037 -0.539 0.000 0.689 193 A CB 1.224 19.810 19.000 -0.690 0.000 1.280 193 A HN 1.245 nan 8.150 nan 0.000 0.406 194 G N -0.696 108.073 108.800 -0.052 0.000 2.659 194 G HA2 0.999 4.946 3.960 -0.023 0.000 0.296 194 G HA3 0.999 4.946 3.960 -0.023 0.000 0.296 194 G C -0.235 174.700 174.900 0.058 0.000 1.369 194 G CA -0.124 45.029 45.100 0.089 0.000 0.937 194 G HN 2.397 nan 8.290 nan 0.000 0.485 195 G N -0.588 108.247 108.800 0.057 0.000 2.337 195 G HA2 0.323 4.270 3.960 -0.023 0.000 0.310 195 G HA3 0.323 4.270 3.960 -0.023 0.000 0.310 195 G C -0.014 174.908 174.900 0.037 0.000 1.534 195 G CA -0.054 45.072 45.100 0.043 0.000 0.982 195 G HN 1.430 nan 8.290 nan 0.000 0.672 196 N N -0.457 118.261 118.700 0.030 0.000 2.721 196 N HA -0.258 4.469 4.740 -0.023 0.000 0.249 196 N C 0.936 176.462 175.510 0.028 0.000 1.072 196 N CA 0.912 53.978 53.050 0.026 0.000 0.710 196 N CB -0.640 37.862 38.487 0.026 0.000 0.993 196 N HN 1.626 nan 8.380 nan 0.000 0.547 197 S N -1.148 114.569 115.700 0.029 0.000 3.521 197 S HA -0.209 4.247 4.470 -0.023 0.000 0.328 197 S C -0.242 174.378 174.600 0.034 0.000 1.165 197 S CA 1.082 59.298 58.200 0.028 0.000 0.941 197 S CB -0.774 62.439 63.200 0.021 0.000 0.951 197 S HN 0.623 nan 8.310 nan 0.000 0.539 198 I N 1.158 121.754 120.570 0.044 0.000 2.498 198 I HA 0.522 4.679 4.170 -0.023 0.000 0.290 198 I C -0.903 175.258 176.117 0.073 0.000 1.032 198 I CA -0.934 60.397 61.300 0.052 0.000 1.073 198 I CB 1.550 39.578 38.000 0.047 0.000 1.251 198 I HN 0.142 nan 8.210 nan 0.000 0.426 199 L N 7.613 128.893 121.223 0.095 0.000 2.322 199 L HA 0.598 4.925 4.340 -0.023 0.000 0.281 199 L C -0.723 176.225 176.870 0.130 0.000 1.014 199 L CA -0.902 54.040 54.840 0.171 0.000 0.815 199 L CB 1.945 44.112 42.059 0.180 0.000 1.247 199 L HN 0.261 nan 8.230 nan 0.000 0.421 200 V N 2.235 122.172 119.914 0.040 0.000 2.448 200 V HA 0.764 4.870 4.120 -0.023 0.000 0.295 200 V C -0.061 175.993 176.094 -0.066 0.000 1.025 200 V CA -0.493 61.782 62.300 -0.041 0.000 0.859 200 V CB 1.603 33.306 31.823 -0.199 0.000 0.988 200 V HN 0.847 nan 8.190 nan 0.000 0.431 201 A N 3.918 126.802 122.820 0.106 0.000 2.343 201 A HA 0.767 5.074 4.320 -0.023 0.000 0.308 201 A C -0.480 177.219 177.584 0.191 0.000 1.092 201 A CA -0.894 51.236 52.037 0.155 0.000 0.751 201 A CB 1.370 20.523 19.000 0.255 0.000 1.203 201 A HN 0.774 nan 8.150 nan 0.000 0.452 202 K N 2.069 122.530 120.400 0.101 0.000 2.447 202 K HA 0.246 4.552 4.320 -0.023 0.000 0.281 202 K C -0.240 176.451 176.600 0.151 0.000 1.031 202 K CA -0.207 56.124 56.287 0.074 0.000 1.019 202 K CB 0.120 32.634 32.500 0.023 0.000 0.918 202 K HN 0.689 nan 8.250 nan 0.000 0.476 203 L N 5.536 126.793 121.223 0.058 0.000 2.513 203 L HA 0.177 4.504 4.340 -0.023 0.000 0.272 203 L C -1.187 175.750 176.870 0.111 0.000 1.187 203 L CA 0.515 55.433 54.840 0.129 0.000 0.895 203 L CB 0.459 42.434 42.059 -0.140 0.000 1.147 203 L HN 0.439 nan 8.230 nan 0.000 0.483 204 V N 4.755 124.797 119.914 0.214 0.000 2.483 204 V HA 0.508 4.614 4.120 -0.023 0.000 0.297 204 V C 0.218 176.403 176.094 0.152 0.000 1.027 204 V CA -0.184 62.169 62.300 0.089 0.000 0.855 204 V CB 1.604 33.506 31.823 0.131 0.000 0.995 204 V HN 0.953 nan 8.190 nan 0.000 0.424 205 T N 0.958 115.477 114.554 -0.058 0.000 2.944 205 T HA 0.374 4.710 4.350 -0.023 0.000 0.284 205 T C 0.817 175.422 174.700 -0.158 0.000 1.010 205 T CA -0.569 61.533 62.100 0.003 0.000 1.025 205 T CB 1.813 70.673 68.868 -0.014 0.000 1.079 205 T HN 0.527 nan 8.240 nan 0.000 0.516 206 Q N 0.102 119.943 119.800 0.069 0.000 2.152 206 Q HA -0.200 4.127 4.340 -0.023 0.000 0.206 206 Q C 1.956 177.962 176.000 0.010 0.000 0.985 206 Q CA 1.993 57.888 55.803 0.153 0.000 0.863 206 Q CB -0.209 28.637 28.738 0.180 0.000 0.904 206 Q HN 0.764 nan 8.270 nan 0.000 0.422 207 E N 0.182 120.349 120.200 -0.055 0.000 2.204 207 E HA -0.151 4.186 4.350 -0.023 0.000 0.195 207 E C 1.702 178.207 176.600 -0.158 0.000 0.990 207 E CA 1.022 57.378 56.400 -0.074 0.000 0.821 207 E CB -0.048 29.619 29.700 -0.056 0.000 0.750 207 E HN 0.356 nan 8.360 nan 0.000 0.477 208 M N -0.721 118.691 119.600 -0.314 0.000 2.374 208 M HA -0.071 4.396 4.480 -0.023 0.000 0.264 208 M C 0.902 176.947 176.300 -0.425 0.000 1.067 208 M CA 0.879 55.940 55.300 -0.399 0.000 1.103 208 M CB -0.052 32.246 32.600 -0.503 0.000 1.402 208 M HN 0.096 nan 8.290 nan 0.000 0.444 209 F N 0.530 120.353 119.950 -0.211 0.000 2.546 209 F HA -0.116 4.397 4.527 -0.024 0.000 0.298 209 F C 2.209 177.861 175.800 -0.245 0.000 1.120 209 F CA 0.853 58.693 58.000 -0.266 0.000 1.456 209 F CB -0.889 37.945 39.000 -0.276 0.000 1.088 209 F HN 0.215 nan 8.300 nan 0.000 0.572 210 Q N 0.000 119.771 119.800 -0.049 0.000 2.364 210 Q HA -0.143 4.183 4.340 -0.023 0.000 0.209 210 Q C 1.492 177.426 176.000 -0.111 0.000 0.977 210 Q CA 0.837 56.597 55.803 -0.072 0.000 0.885 210 Q CB -0.368 28.335 28.738 -0.058 0.000 0.941 210 Q HN 0.496 nan 8.270 nan 0.000 0.464 211 N N 1.105 119.718 118.700 -0.145 0.000 2.571 211 N HA 0.042 4.769 4.740 -0.023 0.000 0.189 211 N C 0.661 176.031 175.510 -0.234 0.000 1.154 211 N CA 0.716 53.672 53.050 -0.156 0.000 0.907 211 N CB -0.187 38.211 38.487 -0.148 0.000 0.977 211 N HN 0.333 nan 8.380 nan 0.000 0.449 212 I N 0.000 120.371 120.570 -0.331 0.000 2.984 212 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 212 I CA 0.000 60.938 61.300 -0.603 0.000 1.566 212 I CB 0.000 37.792 38.000 -0.346 0.000 1.214 212 I HN 0.000 nan 8.210 nan 0.000 0.494