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 1znq_1_O DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.512 176.600 -0.146 0.000 0.988 3 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 3 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 4 V N 4.621 124.416 119.914 -0.200 0.000 2.655 4 V HA 0.277 4.399 4.120 0.003 0.000 0.300 4 V C -0.478 175.451 176.094 -0.275 0.000 1.044 4 V CA 0.407 62.516 62.300 -0.319 0.000 1.095 4 V CB 0.346 31.843 31.823 -0.544 0.000 0.952 4 V HN 0.679 nan 8.190 nan 0.000 0.485 5 K N 5.529 125.771 120.400 -0.264 0.000 2.227 5 K HA 0.592 4.914 4.320 0.003 0.000 0.280 5 K C -0.927 175.561 176.600 -0.187 0.000 1.041 5 K CA -0.482 55.697 56.287 -0.180 0.000 0.905 5 K CB 1.747 34.179 32.500 -0.114 0.000 1.068 5 K HN 0.561 nan 8.250 nan 0.000 0.470 6 V N 1.424 121.255 119.914 -0.140 0.000 2.715 6 V HA 0.594 4.716 4.120 0.003 0.000 0.310 6 V C 0.293 176.331 176.094 -0.094 0.000 1.054 6 V CA -0.907 61.320 62.300 -0.121 0.000 0.928 6 V CB 2.038 33.801 31.823 -0.100 0.000 1.007 6 V HN 0.936 nan 8.190 nan 0.000 0.437 7 G N 1.610 110.286 108.800 -0.205 0.000 2.513 7 G HA2 0.626 4.587 3.960 0.003 0.000 0.317 7 G HA3 0.626 4.587 3.960 0.003 0.000 0.317 7 G C -1.433 173.298 174.900 -0.282 0.000 1.277 7 G CA -0.488 44.474 45.100 -0.230 0.000 0.955 7 G HN 0.529 nan 8.290 nan 0.000 0.484 8 V N 2.071 122.006 119.914 0.035 0.000 2.384 8 V HA 0.307 4.428 4.120 0.003 0.000 0.287 8 V C -0.360 175.907 176.094 0.289 0.000 1.020 8 V CA -1.072 61.291 62.300 0.104 0.000 0.850 8 V CB 1.512 33.448 31.823 0.189 0.000 0.987 8 V HN 0.716 nan 8.190 nan 0.000 0.436 9 N N 3.611 122.454 118.700 0.237 0.000 2.485 9 N HA 0.600 5.342 4.740 0.003 0.000 0.243 9 N C -0.004 175.714 175.510 0.346 0.000 0.987 9 N CA 0.888 54.173 53.050 0.391 0.000 0.940 9 N CB 1.059 39.806 38.487 0.433 0.000 1.122 9 N HN 1.108 nan 8.380 nan 0.000 0.509 10 G N 2.975 111.986 108.800 0.351 0.000 3.238 10 G HA2 -0.180 3.782 3.960 0.003 0.000 0.684 10 G HA3 -0.180 3.782 3.960 0.003 0.000 0.684 10 G C -0.726 174.397 174.900 0.371 0.000 1.156 10 G CA -0.854 44.447 45.100 0.334 0.000 1.048 10 G HN 0.460 nan 8.290 nan 0.000 0.462 11 F N 3.599 123.643 119.950 0.156 0.000 2.833 11 F HA 0.492 5.020 4.527 0.002 0.000 0.327 11 F C 1.269 177.133 175.800 0.107 0.000 1.184 11 F CA -0.117 57.957 58.000 0.123 0.000 1.328 11 F CB -0.139 38.921 39.000 0.099 0.000 1.440 11 F HN 0.626 nan 8.300 nan 0.000 0.569 12 G N 0.834 109.700 108.800 0.110 0.000 2.574 12 G HA2 0.141 4.102 3.960 0.003 0.000 0.248 12 G HA3 0.141 4.102 3.960 0.003 0.000 0.248 12 G C 1.127 176.005 174.900 -0.037 0.000 1.422 12 G CA -0.395 44.725 45.100 0.033 0.000 1.051 12 G HN 0.111 nan 8.290 nan 0.000 0.560 13 R N -0.830 119.674 120.500 0.006 0.000 2.083 13 R HA -0.062 4.280 4.340 0.003 0.000 0.237 13 R C 2.396 178.719 176.300 0.038 0.000 1.137 13 R CA 0.870 56.983 56.100 0.021 0.000 0.951 13 R CB -0.808 29.529 30.300 0.061 0.000 0.851 13 R HN 0.403 nan 8.270 nan 0.000 0.434 14 I N -0.343 120.269 120.570 0.069 0.000 2.333 14 I HA -0.058 4.113 4.170 0.003 0.000 0.246 14 I C 2.401 178.571 176.117 0.088 0.000 1.106 14 I CA 1.310 62.673 61.300 0.105 0.000 1.411 14 I CB -1.779 36.315 38.000 0.156 0.000 1.082 14 I HN 0.184 nan 8.210 nan 0.000 0.420 15 G N 1.048 109.906 108.800 0.096 0.000 2.440 15 G HA2 -0.240 3.722 3.960 0.003 0.000 0.218 15 G HA3 -0.240 3.722 3.960 0.003 0.000 0.218 15 G C 1.900 176.848 174.900 0.080 0.000 1.154 15 G CA 0.370 45.560 45.100 0.149 0.000 0.767 15 G HN 0.304 nan 8.290 nan 0.000 0.552 16 R N -0.370 120.022 120.500 -0.180 0.000 2.090 16 R HA 0.145 4.486 4.340 0.003 0.000 0.228 16 R C 2.591 178.878 176.300 -0.022 0.000 1.110 16 R CA 0.670 56.569 56.100 -0.334 0.000 0.973 16 R CB -0.394 29.581 30.300 -0.540 0.000 0.869 16 R HN 0.340 nan 8.270 nan 0.000 0.440 17 L N 0.235 121.433 121.223 -0.042 0.000 2.240 17 L HA -0.077 4.264 4.340 0.003 0.000 0.211 17 L C 2.255 179.073 176.870 -0.087 0.000 1.106 17 L CA 0.449 55.239 54.840 -0.084 0.000 0.793 17 L CB -0.113 41.889 42.059 -0.096 0.000 0.927 17 L HN -0.005 nan 8.230 nan 0.000 0.446 18 V N -0.591 119.321 119.914 -0.004 0.000 2.379 18 V HA -0.236 3.885 4.120 0.003 0.000 0.245 18 V C 2.524 178.649 176.094 0.052 0.000 1.044 18 V CA 2.186 64.482 62.300 -0.007 0.000 1.036 18 V CB -0.476 31.363 31.823 0.027 0.000 0.664 18 V HN 0.448 nan 8.190 nan 0.000 0.453 19 T N -0.258 114.394 114.554 0.164 0.000 2.708 19 T HA -0.254 4.097 4.350 0.003 0.000 0.266 19 T C 2.039 176.986 174.700 0.411 0.000 1.037 19 T CA 1.910 64.184 62.100 0.290 0.000 1.146 19 T CB -0.275 68.830 68.868 0.395 0.000 0.865 19 T HN 0.381 nan 8.240 nan 0.000 0.435 20 R N 0.898 121.633 120.500 0.392 0.000 2.091 20 R HA -0.056 4.286 4.340 0.003 0.000 0.238 20 R C 2.558 178.979 176.300 0.203 0.000 1.136 20 R CA 1.482 57.785 56.100 0.339 0.000 0.959 20 R CB -0.436 29.894 30.300 0.050 0.000 0.856 20 R HN 0.379 nan 8.270 nan 0.000 0.437 21 A N 0.492 123.307 122.820 -0.008 0.000 1.969 21 A HA -0.035 4.286 4.320 0.003 0.000 0.218 21 A C 2.303 179.880 177.584 -0.012 0.000 1.169 21 A CA 1.452 53.434 52.037 -0.092 0.000 0.635 21 A CB -0.594 18.267 19.000 -0.233 0.000 0.810 21 A HN 0.540 nan 8.150 nan 0.000 0.445 22 A N -1.055 121.763 122.820 -0.003 0.000 1.877 22 A HA 0.003 4.325 4.320 0.003 0.000 0.216 22 A C 1.865 179.374 177.584 -0.125 0.000 1.186 22 A CA 1.425 53.400 52.037 -0.102 0.000 0.620 22 A CB -0.731 18.157 19.000 -0.187 0.000 0.822 22 A HN 0.454 nan 8.150 nan 0.000 0.443 23 F N 0.133 120.137 119.950 0.089 0.000 2.502 23 F HA -0.070 4.458 4.527 0.002 0.000 0.298 23 F C 2.157 178.046 175.800 0.148 0.000 1.111 23 F CA 1.273 59.356 58.000 0.138 0.000 1.445 23 F CB -0.315 38.825 39.000 0.234 0.000 1.081 23 F HN 0.384 nan 8.300 nan 0.000 0.558 24 N N -0.124 118.734 118.700 0.263 0.000 2.197 24 N HA -0.147 4.595 4.740 0.003 0.000 0.184 24 N C 1.895 177.462 175.510 0.094 0.000 1.030 24 N CA 1.618 54.778 53.050 0.183 0.000 0.851 24 N CB -0.297 38.282 38.487 0.152 0.000 1.003 24 N HN 0.071 nan 8.380 nan 0.000 0.430 25 S N -1.428 114.297 115.700 0.042 0.000 2.496 25 S HA 0.197 4.668 4.470 0.003 0.000 0.224 25 S C 1.569 176.165 174.600 -0.006 0.000 0.996 25 S CA 0.525 58.731 58.200 0.009 0.000 0.927 25 S CB -0.608 62.580 63.200 -0.020 0.000 0.774 25 S HN 0.568 nan 8.310 nan 0.000 0.524 26 G N 1.942 110.729 108.800 -0.022 0.000 2.203 26 G HA2 -0.333 3.629 3.960 0.003 0.000 0.263 26 G HA3 -0.333 3.629 3.960 0.003 0.000 0.263 26 G C 0.716 175.574 174.900 -0.071 0.000 1.012 26 G CA 0.823 45.890 45.100 -0.054 0.000 0.749 26 G HN 0.580 nan 8.290 nan 0.000 0.512 27 K N -0.954 119.401 120.400 -0.074 0.000 2.155 27 K HA 0.255 4.576 4.320 0.003 0.000 0.203 27 K C 1.367 177.911 176.600 -0.093 0.000 1.052 27 K CA 1.503 57.748 56.287 -0.070 0.000 0.948 27 K CB 0.144 32.607 32.500 -0.063 0.000 0.728 27 K HN 0.916 nan 8.250 nan 0.000 0.448 28 V N -2.057 117.780 119.914 -0.130 0.000 3.160 28 V HA 0.443 4.565 4.120 0.003 0.000 0.310 28 V C -1.798 174.160 176.094 -0.226 0.000 1.181 28 V CA -1.253 60.954 62.300 -0.156 0.000 1.047 28 V CB 2.409 34.152 31.823 -0.132 0.000 1.068 28 V HN -0.145 nan 8.190 nan 0.000 0.441 29 D N 2.704 122.969 120.400 -0.226 0.000 2.471 29 D HA 0.474 5.115 4.640 0.003 0.000 0.245 29 D C -0.326 175.828 176.300 -0.244 0.000 1.116 29 D CA -0.177 53.655 54.000 -0.280 0.000 0.853 29 D CB 1.757 42.447 40.800 -0.184 0.000 1.123 29 D HN 0.501 nan 8.370 nan 0.000 0.540 30 I N 2.870 123.238 120.570 -0.338 0.000 2.505 30 I HA -0.050 4.121 4.170 0.003 0.000 0.287 30 I C 1.694 177.795 176.117 -0.026 0.000 1.104 30 I CA 0.161 61.376 61.300 -0.142 0.000 1.387 30 I CB 0.587 38.553 38.000 -0.057 0.000 1.404 30 I HN 0.226 nan 8.210 nan 0.000 0.528 31 V N 3.260 123.178 119.914 0.007 0.000 3.645 31 V HA 0.662 4.784 4.120 0.003 0.000 0.275 31 V C 0.562 176.699 176.094 0.071 0.000 1.356 31 V CA 0.293 62.616 62.300 0.039 0.000 1.051 31 V CB 0.406 32.248 31.823 0.031 0.000 0.828 31 V HN 0.736 nan 8.190 nan 0.000 0.441 32 A N 0.171 123.072 122.820 0.135 0.000 2.574 32 A HA 0.874 5.196 4.320 0.003 0.000 0.297 32 A C -1.306 176.448 177.584 0.283 0.000 1.062 32 A CA -0.517 51.644 52.037 0.206 0.000 0.686 32 A CB 1.747 21.019 19.000 0.454 0.000 1.285 32 A HN 0.302 nan 8.150 nan 0.000 0.403 33 I N 1.148 121.812 120.570 0.157 0.000 2.686 33 I HA 0.434 4.606 4.170 0.003 0.000 0.295 33 I C -0.709 175.498 176.117 0.151 0.000 1.114 33 I CA -0.687 60.692 61.300 0.132 0.000 1.038 33 I CB 2.688 40.556 38.000 -0.219 0.000 1.238 33 I HN 0.715 nan 8.210 nan 0.000 0.420 34 N N 3.578 122.433 118.700 0.258 0.000 2.352 34 N HA 0.430 5.171 4.740 0.003 0.000 0.291 34 N C -1.887 173.733 175.510 0.184 0.000 1.040 34 N CA -0.349 52.820 53.050 0.198 0.000 0.864 34 N CB 1.737 40.322 38.487 0.163 0.000 1.440 34 N HN 0.542 nan 8.380 nan 0.000 0.483 35 D N 4.022 124.489 120.400 0.111 0.000 2.419 35 D HA 0.190 4.832 4.640 0.003 0.000 0.219 35 D C -2.260 174.052 176.300 0.021 0.000 1.349 35 D CA -1.151 52.927 54.000 0.130 0.000 0.964 35 D CB 2.228 43.151 40.800 0.206 0.000 1.463 35 D HN 0.374 nan 8.370 nan 0.000 0.573 36 P HA -0.017 nan 4.420 nan 0.000 0.226 36 P C 0.888 177.947 177.300 -0.402 0.000 1.153 36 P CA 0.425 63.320 63.100 -0.343 0.000 0.777 36 P CB 0.029 31.396 31.700 -0.555 0.000 0.794 37 F N -0.150 119.877 119.950 0.129 0.000 2.664 37 F HA 0.355 4.883 4.527 0.003 0.000 0.303 37 F C 1.126 177.033 175.800 0.179 0.000 1.092 37 F CA -0.093 57.990 58.000 0.139 0.000 1.305 37 F CB 0.017 39.095 39.000 0.129 0.000 1.054 37 F HN -0.237 nan 8.300 nan 0.000 0.565 38 I N 1.444 122.176 120.570 0.270 0.000 2.534 38 I HA 0.171 4.342 4.170 0.003 0.000 0.286 38 I C -0.936 175.299 176.117 0.197 0.000 1.094 38 I CA -0.954 60.513 61.300 0.278 0.000 1.055 38 I CB 1.522 39.650 38.000 0.212 0.000 1.225 38 I HN -0.032 nan 8.210 nan 0.000 0.435 39 D N 5.566 126.104 120.400 0.229 0.000 2.387 39 D HA 0.106 4.748 4.640 0.003 0.000 0.251 39 D C 1.177 177.554 176.300 0.128 0.000 1.141 39 D CA -0.684 53.396 54.000 0.133 0.000 0.987 39 D CB 2.041 42.906 40.800 0.108 0.000 1.116 39 D HN 0.362 nan 8.370 nan 0.000 0.491 40 L N 1.445 122.698 121.223 0.050 0.000 2.011 40 L HA -0.319 4.022 4.340 0.003 0.000 0.225 40 L C 1.734 178.662 176.870 0.095 0.000 1.084 40 L CA 2.053 56.908 54.840 0.024 0.000 0.791 40 L CB -1.171 40.879 42.059 -0.014 0.000 0.898 40 L HN 0.432 nan 8.230 nan 0.000 0.440 41 N N -1.537 117.233 118.700 0.117 0.000 2.104 41 N HA -0.258 4.484 4.740 0.003 0.000 0.190 41 N C 1.922 177.605 175.510 0.288 0.000 1.024 41 N CA 1.665 54.809 53.050 0.156 0.000 0.853 41 N CB -0.583 37.966 38.487 0.103 0.000 1.008 41 N HN 0.462 nan 8.380 nan 0.000 0.424 42 Y N 1.645 122.030 120.300 0.141 0.000 2.242 42 Y HA 0.060 4.611 4.550 0.002 0.000 0.291 42 Y C 2.312 178.393 175.900 0.301 0.000 1.137 42 Y CA 0.798 59.025 58.100 0.213 0.000 1.181 42 Y CB -0.437 38.131 38.460 0.179 0.000 0.989 42 Y HN -0.004 nan 8.280 nan 0.000 0.527 43 M N -1.582 118.223 119.600 0.343 0.000 2.159 43 M HA -0.223 4.258 4.480 0.003 0.000 0.263 43 M C 2.055 178.576 176.300 0.369 0.000 1.063 43 M CA 1.408 56.906 55.300 0.329 0.000 1.110 43 M CB -0.505 32.132 32.600 0.061 0.000 1.374 43 M HN 0.011 nan 8.290 nan 0.000 0.411 44 V N -0.620 119.464 119.914 0.284 0.000 2.295 44 V HA -0.293 3.828 4.120 0.003 0.000 0.246 44 V C 2.124 178.416 176.094 0.330 0.000 1.049 44 V CA 2.007 64.462 62.300 0.258 0.000 1.024 44 V CB -0.870 31.074 31.823 0.201 0.000 0.648 44 V HN 0.432 nan 8.190 nan 0.000 0.447 45 Y N 0.341 120.819 120.300 0.296 0.000 2.145 45 Y HA -0.252 4.300 4.550 0.002 0.000 0.286 45 Y C 2.466 178.557 175.900 0.319 0.000 1.145 45 Y CA 1.989 60.303 58.100 0.356 0.000 1.148 45 Y CB -0.265 38.445 38.460 0.417 0.000 0.981 45 Y HN 0.147 nan 8.280 nan 0.000 0.507 46 M N -1.483 118.257 119.600 0.234 0.000 2.296 46 M HA -0.147 4.334 4.480 0.003 0.000 0.265 46 M C 1.843 178.122 176.300 -0.035 0.000 1.064 46 M CA 1.557 56.862 55.300 0.009 0.000 1.109 46 M CB -0.382 32.202 32.600 -0.026 0.000 1.396 46 M HN 0.406 nan 8.290 nan 0.000 0.430 47 F N 0.702 120.617 119.950 -0.060 0.000 2.270 47 F HA -0.092 4.436 4.527 0.002 0.000 0.295 47 F C 2.496 178.189 175.800 -0.177 0.000 1.087 47 F CA 1.287 59.199 58.000 -0.147 0.000 1.365 47 F CB -0.148 38.828 39.000 -0.041 0.000 1.056 47 F HN 0.080 nan 8.300 nan 0.000 0.506 48 Q N -0.675 119.051 119.800 -0.123 0.000 2.046 48 Q HA -0.133 4.208 4.340 0.003 0.000 0.200 48 Q C -0.396 175.317 176.000 -0.478 0.000 0.975 48 Q CA 1.219 56.849 55.803 -0.289 0.000 0.836 48 Q CB -0.163 28.377 28.738 -0.330 0.000 0.896 48 Q HN 0.376 nan 8.270 nan 0.000 0.428 49 Y N 0.640 120.809 120.300 -0.219 0.000 2.330 49 Y HA 0.378 4.930 4.550 0.003 0.000 0.336 49 Y C -0.706 175.060 175.900 -0.224 0.000 1.036 49 Y CA -1.006 56.955 58.100 -0.232 0.000 1.125 49 Y CB 1.472 39.720 38.460 -0.354 0.000 1.194 49 Y HN -0.022 nan 8.280 nan 0.000 0.469 50 D N 1.093 121.497 120.400 0.005 0.000 2.736 50 D HA 0.185 4.827 4.640 0.003 0.000 0.243 50 D C 0.022 176.312 176.300 -0.017 0.000 1.304 50 D CA -0.054 53.931 54.000 -0.025 0.000 0.934 50 D CB 1.862 42.649 40.800 -0.022 0.000 1.382 50 D HN 0.569 nan 8.370 nan 0.000 0.571 51 S N 1.429 117.111 115.700 -0.030 0.000 2.359 51 S HA -0.182 4.289 4.470 0.003 0.000 0.224 51 S C 1.912 176.450 174.600 -0.103 0.000 1.035 51 S CA 1.968 60.140 58.200 -0.046 0.000 1.018 51 S CB -0.054 63.124 63.200 -0.036 0.000 0.876 51 S HN 0.744 nan 8.310 nan 0.000 0.448 52 T N 0.446 114.891 114.554 -0.182 0.000 2.978 52 T HA -0.023 4.329 4.350 0.003 0.000 0.262 52 T C 1.165 175.568 174.700 -0.496 0.000 1.063 52 T CA 0.643 62.531 62.100 -0.353 0.000 1.140 52 T CB -0.220 68.372 68.868 -0.460 0.000 0.886 52 T HN 0.462 nan 8.240 nan 0.000 0.470 53 H N 0.518 119.540 119.070 -0.081 0.000 2.594 53 H HA 0.449 5.007 4.556 0.003 0.000 0.279 53 H C 1.429 176.679 175.328 -0.131 0.000 1.042 53 H CA 0.280 56.245 56.048 -0.139 0.000 1.177 53 H CB 0.127 29.844 29.762 -0.074 0.000 1.524 53 H HN 0.640 nan 8.280 nan 0.000 0.537 54 G N 1.792 110.579 108.800 -0.021 0.000 2.787 54 G HA2 -0.270 3.692 3.960 0.003 0.000 0.685 54 G HA3 -0.270 3.692 3.960 0.003 0.000 0.685 54 G C -0.262 174.619 174.900 -0.031 0.000 1.437 54 G CA -0.354 44.733 45.100 -0.022 0.000 0.872 54 G HN 0.380 nan 8.290 nan 0.000 0.566 55 K N -0.397 120.003 120.400 0.000 0.000 2.485 55 K HA 0.284 4.606 4.320 0.003 0.000 0.277 55 K C 0.550 177.111 176.600 -0.065 0.000 0.990 55 K CA -0.393 55.874 56.287 -0.033 0.000 0.994 55 K CB 0.124 32.635 32.500 0.018 0.000 0.906 55 K HN 0.681 nan 8.250 nan 0.000 0.488 56 F N 4.709 124.504 119.950 -0.258 0.000 2.543 56 F HA 0.029 4.558 4.527 0.003 0.000 0.375 56 F C -0.200 175.579 175.800 -0.035 0.000 1.075 56 F CA 0.102 57.951 58.000 -0.251 0.000 1.225 56 F CB 0.216 39.001 39.000 -0.358 0.000 1.099 56 F HN 0.537 nan 8.300 nan 0.000 0.561 57 H N 5.592 124.198 119.070 -0.773 0.000 3.109 57 H HA 0.511 5.068 4.556 0.003 0.000 0.266 57 H C 0.676 175.382 175.328 -1.038 0.000 1.334 57 H CA -0.039 55.619 56.048 -0.649 0.000 1.456 57 H CB -0.169 29.383 29.762 -0.350 0.000 1.587 57 H HN 0.927 nan 8.280 nan 0.000 0.500 58 G N 1.452 109.858 108.800 -0.657 0.000 2.368 58 G HA2 0.030 3.991 3.960 0.003 0.000 0.269 58 G HA3 0.030 3.991 3.960 0.003 0.000 0.269 58 G C -0.869 174.016 174.900 -0.025 0.000 1.291 58 G CA -0.543 44.313 45.100 -0.406 0.000 0.903 58 G HN 0.425 nan 8.290 nan 0.000 0.483 59 T N -1.954 112.714 114.554 0.188 0.000 2.829 59 T HA 0.741 5.093 4.350 0.003 0.000 0.280 59 T C -0.774 174.074 174.700 0.246 0.000 0.999 59 T CA -0.743 61.468 62.100 0.186 0.000 0.983 59 T CB 1.917 70.838 68.868 0.088 0.000 0.968 59 T HN 1.302 nan 8.240 nan 0.000 0.446 60 V N 2.684 122.708 119.914 0.183 0.000 2.623 60 V HA 0.708 4.830 4.120 0.003 0.000 0.304 60 V C -0.412 175.722 176.094 0.066 0.000 1.054 60 V CA -0.830 61.532 62.300 0.104 0.000 0.882 60 V CB 1.689 33.624 31.823 0.186 0.000 1.002 60 V HN 0.995 nan 8.190 nan 0.000 0.424 61 K N 2.017 122.426 120.400 0.015 0.000 2.555 61 K HA 0.842 5.164 4.320 0.003 0.000 0.279 61 K C -1.053 175.546 176.600 -0.001 0.000 0.986 61 K CA -0.681 55.621 56.287 0.025 0.000 0.880 61 K CB 2.686 35.200 32.500 0.025 0.000 1.474 61 K HN 0.799 nan 8.250 nan 0.000 0.433 62 A N 1.456 124.285 122.820 0.015 0.000 2.260 62 A HA 0.478 4.799 4.320 0.003 0.000 0.314 62 A C -0.993 176.589 177.584 -0.005 0.000 1.257 62 A CA -0.113 51.924 52.037 -0.000 0.000 0.871 62 A CB 0.486 19.497 19.000 0.020 0.000 1.166 62 A HN 0.689 nan 8.150 nan 0.000 0.522 63 E N 2.676 122.863 120.200 -0.020 0.000 2.294 63 E HA 0.291 4.643 4.350 0.003 0.000 0.272 63 E C -0.857 175.727 176.600 -0.027 0.000 0.896 63 E CA -0.650 55.740 56.400 -0.017 0.000 0.802 63 E CB 0.565 30.257 29.700 -0.014 0.000 1.267 63 E HN 0.698 nan 8.360 nan 0.000 0.406 64 N N 2.821 121.508 118.700 -0.022 0.000 2.740 64 N HA -0.212 4.529 4.740 0.003 0.000 0.248 64 N C 0.502 175.987 175.510 -0.042 0.000 1.062 64 N CA 1.437 54.470 53.050 -0.028 0.000 0.704 64 N CB -1.342 37.129 38.487 -0.027 0.000 0.968 64 N HN 0.985 nan 8.380 nan 0.000 0.547 65 G N -1.204 107.571 108.800 -0.043 0.000 2.168 65 G HA2 -0.356 3.605 3.960 0.003 0.000 0.257 65 G HA3 -0.356 3.605 3.960 0.003 0.000 0.257 65 G C -0.023 174.824 174.900 -0.089 0.000 0.997 65 G CA 1.112 46.176 45.100 -0.060 0.000 0.708 65 G HN 0.570 nan 8.290 nan 0.000 0.520 66 K N -0.946 119.405 120.400 -0.082 0.000 2.385 66 K HA 0.647 4.968 4.320 0.003 0.000 0.248 66 K C -0.832 175.708 176.600 -0.100 0.000 0.955 66 K CA -1.230 54.994 56.287 -0.105 0.000 0.816 66 K CB 2.316 34.761 32.500 -0.093 0.000 1.250 66 K HN 0.076 nan 8.250 nan 0.000 0.434 67 L N 2.654 123.797 121.223 -0.135 0.000 2.278 67 L HA 0.221 4.562 4.340 0.003 0.000 0.287 67 L C -1.115 175.666 176.870 -0.149 0.000 1.072 67 L CA -0.219 54.529 54.840 -0.153 0.000 0.819 67 L CB 1.064 42.982 42.059 -0.234 0.000 1.176 67 L HN 0.295 nan 8.230 nan 0.000 0.435 68 V N 7.404 127.245 119.914 -0.123 0.000 2.311 68 V HA 0.409 4.531 4.120 0.003 0.000 0.275 68 V C 0.228 176.225 176.094 -0.162 0.000 1.022 68 V CA -0.404 61.831 62.300 -0.109 0.000 0.830 68 V CB 0.915 32.707 31.823 -0.051 0.000 1.012 68 V HN 0.566 nan 8.190 nan 0.000 0.452 69 I N 4.730 125.125 120.570 -0.292 0.000 2.339 69 I HA 0.427 4.599 4.170 0.003 0.000 0.290 69 I C 0.368 176.321 176.117 -0.274 0.000 0.994 69 I CA -0.597 60.425 61.300 -0.463 0.000 1.191 69 I CB 1.368 38.625 38.000 -1.238 0.000 1.343 69 I HN 0.605 nan 8.210 nan 0.000 0.458 70 N N 5.245 123.928 118.700 -0.029 0.000 2.716 70 N HA -0.215 4.526 4.740 0.003 0.000 0.250 70 N C 0.957 176.506 175.510 0.065 0.000 1.033 70 N CA 1.326 54.417 53.050 0.070 0.000 0.727 70 N CB -0.950 37.631 38.487 0.156 0.000 0.950 70 N HN 1.160 nan 8.380 nan 0.000 0.541 71 G N -1.367 107.452 108.800 0.031 0.000 2.205 71 G HA2 -0.344 3.618 3.960 0.003 0.000 0.261 71 G HA3 -0.344 3.618 3.960 0.003 0.000 0.261 71 G C -0.047 174.880 174.900 0.045 0.000 0.980 71 G CA 0.325 45.446 45.100 0.036 0.000 0.632 71 G HN 0.515 nan 8.290 nan 0.000 0.533 72 N N 2.481 121.224 118.700 0.072 0.000 2.414 72 N HA 0.388 5.130 4.740 0.003 0.000 0.256 72 N C -2.682 172.860 175.510 0.054 0.000 1.029 72 N CA -0.985 52.133 53.050 0.114 0.000 0.948 72 N CB 1.902 40.571 38.487 0.303 0.000 1.102 72 N HN 0.258 nan 8.380 nan 0.000 0.496 73 P HA 0.275 nan 4.420 nan 0.000 0.276 73 P C -0.368 176.925 177.300 -0.011 0.000 1.235 73 P CA -0.048 63.044 63.100 -0.012 0.000 0.772 73 P CB 1.067 32.757 31.700 -0.016 0.000 0.871 74 I N 2.361 122.900 120.570 -0.052 0.000 2.406 74 I HA 0.208 4.380 4.170 0.003 0.000 0.290 74 I C 0.647 176.684 176.117 -0.134 0.000 0.999 74 I CA -0.584 60.678 61.300 -0.064 0.000 1.124 74 I CB 1.858 39.812 38.000 -0.077 0.000 1.289 74 I HN 0.146 nan 8.210 nan 0.000 0.441 75 T N 6.515 120.975 114.554 -0.155 0.000 2.870 75 T HA 0.331 4.683 4.350 0.003 0.000 0.300 75 T C 0.089 174.519 174.700 -0.450 0.000 0.989 75 T CA -0.074 61.839 62.100 -0.312 0.000 1.139 75 T CB 0.310 68.962 68.868 -0.359 0.000 0.920 75 T HN 0.158 nan 8.240 nan 0.000 0.537 76 I N 4.095 124.368 120.570 -0.495 0.000 2.377 76 I HA 0.445 4.616 4.170 0.003 0.000 0.293 76 I C -0.357 175.420 176.117 -0.566 0.000 0.987 76 I CA -0.848 60.193 61.300 -0.431 0.000 1.185 76 I CB 0.850 38.695 38.000 -0.258 0.000 1.341 76 I HN 0.482 nan 8.210 nan 0.000 0.455 77 F N 4.156 124.021 119.950 -0.141 0.000 2.538 77 F HA 0.450 4.979 4.527 0.003 0.000 0.325 77 F C 1.011 176.730 175.800 -0.134 0.000 1.066 77 F CA -0.565 57.332 58.000 -0.172 0.000 0.946 77 F CB 1.494 40.317 39.000 -0.295 0.000 1.199 77 F HN 0.338 nan 8.300 nan 0.000 0.473 78 Q N 0.826 120.682 119.800 0.094 0.000 2.141 78 Q HA 0.157 4.499 4.340 0.003 0.000 0.248 78 Q C -0.605 175.367 176.000 -0.047 0.000 0.834 78 Q CA -0.126 55.676 55.803 -0.001 0.000 1.096 78 Q CB 0.838 29.566 28.738 -0.018 0.000 1.189 78 Q HN 0.551 nan 8.270 nan 0.000 0.471 79 E N 0.780 120.949 120.200 -0.051 0.000 2.354 79 E HA 0.154 4.506 4.350 0.003 0.000 0.269 79 E C 0.830 177.383 176.600 -0.079 0.000 1.036 79 E CA -0.005 56.337 56.400 -0.097 0.000 0.876 79 E CB 1.090 30.686 29.700 -0.174 0.000 1.009 79 E HN 0.179 nan 8.360 nan 0.000 0.416 80 R N 0.866 121.321 120.500 -0.075 0.000 2.189 80 R HA 0.014 4.356 4.340 0.003 0.000 0.203 80 R C 0.199 176.524 176.300 0.042 0.000 1.012 80 R CA 0.228 56.315 56.100 -0.021 0.000 1.015 80 R CB 0.284 30.566 30.300 -0.030 0.000 0.938 80 R HN 0.297 nan 8.270 nan 0.000 0.472 81 D N 0.945 121.321 120.400 -0.041 0.000 2.373 81 D HA 0.150 4.792 4.640 0.003 0.000 0.227 81 D C -1.930 174.243 176.300 -0.212 0.000 1.091 81 D CA -2.746 51.195 54.000 -0.099 0.000 0.840 81 D CB 1.781 42.532 40.800 -0.082 0.000 1.060 81 D HN -0.249 nan 8.370 nan 0.000 0.502 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 1.257 178.353 177.300 -0.340 0.000 1.157 82 P CA 1.618 64.426 63.100 -0.487 0.000 0.880 82 P CB 0.073 31.168 31.700 -1.009 0.000 0.791 83 S N -1.428 114.098 115.700 -0.290 0.000 2.469 83 S HA -0.105 4.367 4.470 0.003 0.000 0.238 83 S C 1.648 176.144 174.600 -0.173 0.000 0.998 83 S CA 0.929 59.018 58.200 -0.185 0.000 0.957 83 S CB -0.769 62.346 63.200 -0.143 0.000 0.764 83 S HN 0.093 nan 8.310 nan 0.000 0.514 84 K N 1.039 121.313 120.400 -0.210 0.000 2.314 84 K HA 0.318 4.640 4.320 0.003 0.000 0.198 84 K C 0.667 177.052 176.600 -0.357 0.000 1.045 84 K CA -0.021 56.133 56.287 -0.221 0.000 0.988 84 K CB -0.379 32.013 32.500 -0.180 0.000 0.783 84 K HN 0.501 nan 8.250 nan 0.000 0.484 85 I N 3.191 123.458 120.570 -0.505 0.000 2.741 85 I HA -0.086 4.085 4.170 0.003 0.000 0.288 85 I C 0.677 176.196 176.117 -0.997 0.000 1.192 85 I CA 0.279 60.984 61.300 -0.991 0.000 1.426 85 I CB 0.233 37.451 38.000 -1.303 0.000 1.367 85 I HN -0.275 nan 8.210 nan 0.000 0.563 86 K N 6.951 126.651 120.400 -1.168 0.000 2.502 86 K HA 0.043 4.365 4.320 0.003 0.000 0.244 86 K C 0.440 176.807 176.600 -0.388 0.000 1.249 86 K CA 0.067 56.001 56.287 -0.587 0.000 1.193 86 K CB -0.160 32.170 32.500 -0.284 0.000 1.674 86 K HN 0.670 nan 8.250 nan 0.000 0.302 87 W N 0.424 121.607 121.300 -0.195 0.000 2.338 87 W HA -0.173 4.488 4.660 0.002 0.000 0.304 87 W C 2.191 178.733 176.519 0.038 0.000 1.212 87 W CA 0.883 58.215 57.345 -0.021 0.000 1.264 87 W CB -0.259 29.192 29.460 -0.016 0.000 1.142 87 W HN 0.526 nan 8.180 nan 0.000 0.512 88 G N 0.497 109.434 108.800 0.229 0.000 2.446 88 G HA2 -0.284 3.677 3.960 0.003 0.000 0.217 88 G HA3 -0.284 3.677 3.960 0.003 0.000 0.217 88 G C 1.102 176.077 174.900 0.126 0.000 1.168 88 G CA 1.557 46.745 45.100 0.146 0.000 0.771 88 G HN 0.139 nan 8.290 nan 0.000 0.551 89 D N 1.086 121.558 120.400 0.120 0.000 2.144 89 D HA -0.033 4.608 4.640 0.003 0.000 0.199 89 D C 2.679 179.064 176.300 0.141 0.000 0.984 89 D CA 1.178 55.247 54.000 0.114 0.000 0.834 89 D CB -0.362 40.505 40.800 0.112 0.000 0.955 89 D HN 0.349 nan 8.370 nan 0.000 0.465 90 A N -0.043 122.912 122.820 0.226 0.000 2.167 90 A HA 0.322 4.643 4.320 0.003 0.000 0.214 90 A C 1.811 179.486 177.584 0.152 0.000 1.151 90 A CA 1.243 53.405 52.037 0.207 0.000 0.735 90 A CB -0.291 18.919 19.000 0.349 0.000 0.802 90 A HN 0.277 nan 8.150 nan 0.000 0.467 91 G N -1.961 106.925 108.800 0.143 0.000 2.137 91 G HA2 0.095 4.057 3.960 0.003 0.000 0.237 91 G HA3 0.095 4.057 3.960 0.003 0.000 0.237 91 G C 0.283 175.226 174.900 0.072 0.000 1.002 91 G CA 0.307 45.457 45.100 0.084 0.000 0.702 91 G HN 1.585 nan 8.290 nan 0.000 0.515 92 A N -0.304 122.601 122.820 0.142 0.000 2.354 92 A HA 0.718 5.040 4.320 0.003 0.000 0.281 92 A C 0.961 178.542 177.584 -0.005 0.000 1.174 92 A CA 0.867 52.944 52.037 0.067 0.000 0.828 92 A CB 0.592 19.681 19.000 0.149 0.000 1.099 92 A HN 0.508 nan 8.150 nan 0.000 0.516 93 E N 1.750 121.895 120.200 -0.091 0.000 2.099 93 E HA 0.027 4.378 4.350 0.003 0.000 0.191 93 E C -0.592 176.034 176.600 0.042 0.000 0.962 93 E CA 0.592 56.940 56.400 -0.087 0.000 0.826 93 E CB 0.096 29.648 29.700 -0.246 0.000 0.788 93 E HN 0.722 nan 8.360 nan 0.000 0.461 94 Y N -0.031 120.162 120.300 -0.179 0.000 2.420 94 Y HA 0.450 5.002 4.550 0.003 0.000 0.334 94 Y C -0.189 175.487 175.900 -0.374 0.000 1.094 94 Y CA -1.586 56.378 58.100 -0.226 0.000 1.126 94 Y CB 1.651 40.001 38.460 -0.184 0.000 1.217 94 Y HN -0.281 nan 8.280 nan 0.000 0.462 95 V N 3.348 123.085 119.914 -0.295 0.000 2.588 95 V HA 0.389 4.510 4.120 0.003 0.000 0.304 95 V C -0.653 175.215 176.094 -0.376 0.000 1.042 95 V CA -1.035 60.901 62.300 -0.608 0.000 0.877 95 V CB 2.030 33.195 31.823 -1.097 0.000 0.996 95 V HN 0.479 nan 8.190 nan 0.000 0.425 96 V N 3.701 123.441 119.914 -0.289 0.000 2.368 96 V HA 0.300 4.421 4.120 0.003 0.000 0.266 96 V C 0.231 176.286 176.094 -0.064 0.000 1.045 96 V CA -0.443 61.784 62.300 -0.121 0.000 0.899 96 V CB 1.296 33.093 31.823 -0.043 0.000 1.006 96 V HN 0.912 nan 8.190 nan 0.000 0.470 97 E N 4.332 124.535 120.200 0.005 0.000 1.941 97 E HA 0.218 4.569 4.350 0.003 0.000 0.275 97 E C 0.543 177.256 176.600 0.189 0.000 1.113 97 E CA -0.078 56.412 56.400 0.150 0.000 0.878 97 E CB 0.549 30.392 29.700 0.237 0.000 1.070 97 E HN 0.687 nan 8.360 nan 0.000 0.399 98 S N 1.535 117.359 115.700 0.208 0.000 2.751 98 S HA 0.070 4.542 4.470 0.003 0.000 0.247 98 S C 0.869 175.584 174.600 0.191 0.000 1.103 98 S CA 0.022 58.335 58.200 0.188 0.000 1.090 98 S CB -0.080 63.225 63.200 0.175 0.000 0.928 98 S HN 0.414 nan 8.310 nan 0.000 0.502 99 T N -2.879 111.804 114.554 0.215 0.000 3.037 99 T HA 0.432 4.784 4.350 0.003 0.000 0.252 99 T C 1.747 176.479 174.700 0.052 0.000 1.073 99 T CA 0.841 63.042 62.100 0.168 0.000 1.091 99 T CB -0.457 68.541 68.868 0.217 0.000 0.935 99 T HN 1.419 nan 8.240 nan 0.000 0.488 100 G N 0.391 109.216 108.800 0.041 0.000 2.148 100 G HA2 -0.243 3.718 3.960 0.003 0.000 0.254 100 G HA3 -0.243 3.718 3.960 0.003 0.000 0.254 100 G C 0.651 175.491 174.900 -0.101 0.000 0.981 100 G CA 0.263 45.357 45.100 -0.009 0.000 0.670 100 G HN 0.722 nan 8.290 nan 0.000 0.528 101 V N -1.005 118.754 119.914 -0.257 0.000 3.556 101 V HA 0.412 4.534 4.120 0.003 0.000 0.287 101 V C 0.287 175.984 176.094 -0.662 0.000 1.422 101 V CA 0.561 62.547 62.300 -0.524 0.000 1.038 101 V CB 0.018 31.363 31.823 -0.796 0.000 0.850 101 V HN 0.278 nan 8.190 nan 0.000 0.437 102 F N 0.577 120.584 119.950 0.095 0.000 2.564 102 F HA 0.301 4.830 4.527 0.003 0.000 0.329 102 F C 1.446 177.299 175.800 0.088 0.000 1.458 102 F CA -0.368 57.684 58.000 0.086 0.000 1.117 102 F CB 0.200 39.260 39.000 0.101 0.000 1.383 102 F HN 0.015 nan 8.300 nan 0.000 0.571 103 T N -4.007 110.647 114.554 0.165 0.000 3.081 103 T HA 0.041 4.392 4.350 0.003 0.000 0.250 103 T C 0.925 175.693 174.700 0.114 0.000 1.100 103 T CA 0.424 62.601 62.100 0.129 0.000 1.038 103 T CB -0.428 68.485 68.868 0.075 0.000 0.962 103 T HN 0.318 nan 8.240 nan 0.000 0.516 104 T N -0.534 114.091 114.554 0.118 0.000 2.913 104 T HA 0.450 4.802 4.350 0.003 0.000 0.287 104 T C 1.204 175.962 174.700 0.095 0.000 1.008 104 T CA -0.749 61.406 62.100 0.091 0.000 1.067 104 T CB 1.443 70.358 68.868 0.079 0.000 0.996 104 T HN 0.126 nan 8.240 nan 0.000 0.513 105 M N 0.602 120.247 119.600 0.074 0.000 2.195 105 M HA -0.117 4.365 4.480 0.003 0.000 0.260 105 M C 2.256 178.593 176.300 0.062 0.000 1.066 105 M CA 1.905 57.246 55.300 0.069 0.000 1.089 105 M CB -0.328 32.306 32.600 0.055 0.000 1.377 105 M HN 0.940 nan 8.290 nan 0.000 0.411 106 E N -0.030 120.203 120.200 0.056 0.000 2.046 106 E HA -0.200 4.151 4.350 0.003 0.000 0.190 106 E C 1.822 178.446 176.600 0.041 0.000 0.982 106 E CA 1.212 57.638 56.400 0.043 0.000 0.800 106 E CB 0.034 29.757 29.700 0.039 0.000 0.756 106 E HN 0.553 nan 8.360 nan 0.000 0.449 107 K N 0.126 120.572 120.400 0.077 0.000 2.057 107 K HA -0.068 4.253 4.320 0.003 0.000 0.206 107 K C 2.078 178.691 176.600 0.022 0.000 1.050 107 K CA 1.045 57.388 56.287 0.092 0.000 0.935 107 K CB -0.079 32.576 32.500 0.259 0.000 0.715 107 K HN 0.095 nan 8.250 nan 0.000 0.439 108 A N 1.012 123.895 122.820 0.105 0.000 2.119 108 A HA -0.013 4.308 4.320 0.003 0.000 0.217 108 A C 2.230 179.862 177.584 0.080 0.000 1.153 108 A CA 1.417 53.533 52.037 0.133 0.000 0.692 108 A CB -0.684 18.431 19.000 0.192 0.000 0.799 108 A HN 0.411 nan 8.150 nan 0.000 0.458 109 G N -0.632 108.189 108.800 0.034 0.000 2.534 109 G HA2 0.110 4.072 3.960 0.003 0.000 0.217 109 G HA3 0.110 4.072 3.960 0.003 0.000 0.217 109 G C 1.562 176.452 174.900 -0.016 0.000 1.128 109 G CA 0.994 46.111 45.100 0.028 0.000 0.784 109 G HN 0.690 nan 8.290 nan 0.000 0.542 110 A N 0.788 123.535 122.820 -0.123 0.000 1.986 110 A HA -0.187 4.135 4.320 0.003 0.000 0.220 110 A C 2.096 179.602 177.584 -0.131 0.000 1.171 110 A CA 1.710 53.634 52.037 -0.189 0.000 0.640 110 A CB -0.718 18.067 19.000 -0.359 0.000 0.811 110 A HN 0.466 nan 8.150 nan 0.000 0.451 111 H N -0.259 118.833 119.070 0.037 0.000 2.457 111 H HA -0.052 4.506 4.556 0.003 0.000 0.297 111 H C 1.945 177.360 175.328 0.145 0.000 1.092 111 H CA 1.472 57.623 56.048 0.171 0.000 1.309 111 H CB -0.309 29.515 29.762 0.102 0.000 1.382 111 H HN 0.480 nan 8.280 nan 0.000 0.535 112 L N 0.413 121.732 121.223 0.161 0.000 2.141 112 L HA -0.182 4.160 4.340 0.003 0.000 0.209 112 L C 2.424 179.348 176.870 0.090 0.000 1.094 112 L CA 0.949 55.854 54.840 0.109 0.000 0.763 112 L CB -0.373 41.725 42.059 0.065 0.000 0.908 112 L HN 0.243 nan 8.230 nan 0.000 0.437 113 Q N -0.148 119.688 119.800 0.060 0.000 2.224 113 Q HA -0.117 4.225 4.340 0.003 0.000 0.203 113 Q C 2.203 178.223 176.000 0.034 0.000 0.970 113 Q CA 1.242 57.061 55.803 0.026 0.000 0.865 113 Q CB -0.244 28.486 28.738 -0.014 0.000 0.922 113 Q HN 0.598 nan 8.270 nan 0.000 0.445 114 G N -0.567 108.284 108.800 0.085 0.000 2.650 114 G HA2 0.141 4.103 3.960 0.003 0.000 0.214 114 G HA3 0.141 4.103 3.960 0.003 0.000 0.214 114 G C 0.871 175.843 174.900 0.119 0.000 1.136 114 G CA 0.494 45.631 45.100 0.061 0.000 0.789 114 G HN 0.484 nan 8.290 nan 0.000 0.536 115 G N -1.708 107.182 108.800 0.150 0.000 2.205 115 G HA2 0.219 4.181 3.960 0.003 0.000 0.180 115 G HA3 0.219 4.181 3.960 0.003 0.000 0.180 115 G C 0.409 175.396 174.900 0.145 0.000 1.004 115 G CA 0.099 45.277 45.100 0.130 0.000 0.670 115 G HN 1.128 nan 8.290 nan 0.000 0.496 116 A N -0.178 122.743 122.820 0.169 0.000 2.351 116 A HA 0.761 5.082 4.320 0.003 0.000 0.257 116 A C 1.156 178.777 177.584 0.061 0.000 1.087 116 A CA 0.916 52.992 52.037 0.065 0.000 0.798 116 A CB 0.643 19.598 19.000 -0.075 0.000 1.033 116 A HN 0.165 nan 8.150 nan 0.000 0.488 117 K N -0.021 120.419 120.400 0.066 0.000 2.276 117 K HA 0.184 4.506 4.320 0.003 0.000 0.198 117 K C 0.486 177.134 176.600 0.080 0.000 1.052 117 K CA 1.081 57.421 56.287 0.088 0.000 0.984 117 K CB 0.301 32.872 32.500 0.117 0.000 0.836 117 K HN 0.706 nan 8.250 nan 0.000 0.490 118 R N -0.534 120.009 120.500 0.071 0.000 2.774 118 R HA 0.559 4.901 4.340 0.003 0.000 0.272 118 R C -1.440 174.790 176.300 -0.117 0.000 1.000 118 R CA -0.866 55.201 56.100 -0.055 0.000 0.906 118 R CB 2.535 32.682 30.300 -0.256 0.000 1.227 118 R HN -0.260 nan 8.270 nan 0.000 0.468 119 V N 2.794 122.639 119.914 -0.116 0.000 2.638 119 V HA 0.480 4.601 4.120 0.003 0.000 0.306 119 V C -0.934 175.105 176.094 -0.092 0.000 1.052 119 V CA -0.800 61.436 62.300 -0.105 0.000 0.885 119 V CB 2.009 33.835 31.823 0.004 0.000 0.999 119 V HN 0.516 nan 8.190 nan 0.000 0.424 120 I N 5.315 125.821 120.570 -0.106 0.000 2.382 120 I HA 0.448 4.619 4.170 0.003 0.000 0.285 120 I C -0.081 176.046 176.117 0.017 0.000 1.007 120 I CA -0.081 61.181 61.300 -0.063 0.000 1.142 120 I CB 1.438 39.364 38.000 -0.122 0.000 1.289 120 I HN 0.411 nan 8.210 nan 0.000 0.453 121 I N 4.969 125.585 120.570 0.076 0.000 2.396 121 I HA 0.096 4.268 4.170 0.003 0.000 0.289 121 I C 1.016 177.227 176.117 0.157 0.000 1.056 121 I CA -0.039 61.336 61.300 0.125 0.000 1.365 121 I CB 0.912 38.993 38.000 0.135 0.000 1.407 121 I HN 0.700 nan 8.210 nan 0.000 0.509 122 S N 5.153 120.965 115.700 0.188 0.000 2.871 122 S HA 0.591 5.062 4.470 0.003 0.000 0.254 122 S C 0.140 174.905 174.600 0.275 0.000 1.088 122 S CA -0.270 58.121 58.200 0.318 0.000 1.166 122 S CB -0.289 63.103 63.200 0.320 0.000 0.826 122 S HN 0.753 nan 8.310 nan 0.000 0.471 123 A N 0.748 123.685 122.820 0.195 0.000 2.564 123 A HA 0.806 5.127 4.320 0.003 0.000 0.291 123 A C -3.338 174.301 177.584 0.092 0.000 1.102 123 A CA -1.650 50.436 52.037 0.083 0.000 0.660 123 A CB 0.150 19.175 19.000 0.040 0.000 1.283 123 A HN 0.314 nan 8.150 nan 0.000 0.430 124 P HA 0.402 nan 4.420 nan 0.000 0.272 124 P C -0.463 176.864 177.300 0.045 0.000 1.230 124 P CA 0.006 63.132 63.100 0.043 0.000 0.788 124 P CB 1.086 32.793 31.700 0.013 0.000 0.949 125 S N 0.279 116.004 115.700 0.041 0.000 2.536 125 S HA 0.589 5.060 4.470 0.003 0.000 0.287 125 S C 0.883 175.498 174.600 0.025 0.000 1.101 125 S CA -0.259 57.968 58.200 0.044 0.000 0.950 125 S CB 1.031 64.268 63.200 0.063 0.000 1.056 125 S HN 0.342 nan 8.310 nan 0.000 0.481 126 A N 2.644 125.479 122.820 0.025 0.000 1.969 126 A HA 0.009 4.331 4.320 0.003 0.000 0.218 126 A C 1.242 178.833 177.584 0.012 0.000 1.169 126 A CA 2.102 54.147 52.037 0.014 0.000 0.635 126 A CB -0.524 18.485 19.000 0.016 0.000 0.810 126 A HN 0.917 nan 8.150 nan 0.000 0.445 127 D N -1.831 118.582 120.400 0.022 0.000 2.415 127 D HA 0.373 5.015 4.640 0.003 0.000 0.269 127 D C 0.767 177.082 176.300 0.025 0.000 1.099 127 D CA 0.395 54.407 54.000 0.019 0.000 0.865 127 D CB -0.701 40.114 40.800 0.024 0.000 1.359 127 D HN 0.325 nan 8.370 nan 0.000 0.506 128 A N 1.320 124.165 122.820 0.042 0.000 2.462 128 A HA 0.478 4.799 4.320 0.003 0.000 0.243 128 A C -2.305 175.303 177.584 0.041 0.000 1.076 128 A CA -0.861 51.212 52.037 0.060 0.000 0.773 128 A CB -0.259 18.793 19.000 0.086 0.000 1.010 128 A HN 0.016 nan 8.150 nan 0.000 0.493 129 P HA 0.111 nan 4.420 nan 0.000 0.263 129 P C -0.410 176.807 177.300 -0.138 0.000 1.195 129 P CA 0.716 63.783 63.100 -0.054 0.000 0.762 129 P CB 0.314 32.063 31.700 0.081 0.000 0.799 130 M N 3.543 122.955 119.600 -0.314 0.000 2.318 130 M HA 0.465 4.947 4.480 0.003 0.000 0.347 130 M C -0.396 175.565 176.300 -0.564 0.000 1.175 130 M CA -0.035 55.126 55.300 -0.232 0.000 1.075 130 M CB 0.705 33.242 32.600 -0.105 0.000 1.614 130 M HN 0.201 nan 8.290 nan 0.000 0.456 131 F N 0.481 120.462 119.950 0.051 0.000 2.588 131 F HA 0.710 5.238 4.527 0.003 0.000 0.314 131 F C -0.549 175.270 175.800 0.032 0.000 1.069 131 F CA -0.953 57.076 58.000 0.049 0.000 0.931 131 F CB 1.911 40.945 39.000 0.057 0.000 1.260 131 F HN 0.130 nan 8.300 nan 0.000 0.465 132 V N 3.467 123.510 119.914 0.216 0.000 2.524 132 V HA 0.264 4.386 4.120 0.003 0.000 0.297 132 V C -0.236 175.916 176.094 0.098 0.000 1.035 132 V CA -0.927 61.442 62.300 0.115 0.000 0.867 132 V CB 1.637 33.506 31.823 0.076 0.000 1.004 132 V HN 0.629 nan 8.190 nan 0.000 0.426 133 M N 3.191 122.783 119.600 -0.014 0.000 2.261 133 M HA 0.182 4.664 4.480 0.003 0.000 0.350 133 M C 1.487 177.744 176.300 -0.071 0.000 1.343 133 M CA 1.644 56.837 55.300 -0.178 0.000 1.003 133 M CB -0.482 31.962 32.600 -0.259 0.000 1.848 133 M HN 1.162 nan 8.290 nan 0.000 0.456 134 G N 2.829 111.619 108.800 -0.018 0.000 2.179 134 G HA2 -0.202 3.760 3.960 0.003 0.000 0.260 134 G HA3 -0.202 3.760 3.960 0.003 0.000 0.260 134 G C 0.523 175.507 174.900 0.139 0.000 0.977 134 G CA 0.360 45.522 45.100 0.103 0.000 0.641 134 G HN 0.559 nan 8.290 nan 0.000 0.533 135 V N 0.196 120.208 119.914 0.163 0.000 2.996 135 V HA 0.248 4.369 4.120 0.003 0.000 0.235 135 V C 1.344 177.501 176.094 0.106 0.000 1.205 135 V CA 1.597 63.961 62.300 0.106 0.000 1.225 135 V CB 0.448 32.315 31.823 0.072 0.000 0.995 135 V HN 0.742 nan 8.190 nan 0.000 0.484 136 N N -0.116 118.681 118.700 0.162 0.000 2.261 136 N HA -0.043 4.698 4.740 0.003 0.000 0.241 136 N C 1.164 176.838 175.510 0.273 0.000 1.374 136 N CA 0.197 53.335 53.050 0.146 0.000 0.802 136 N CB -0.658 37.888 38.487 0.099 0.000 1.339 136 N HN 0.628 nan 8.380 nan 0.000 0.498 137 H N 0.456 119.598 119.070 0.120 0.000 2.457 137 H HA 0.125 4.683 4.556 0.003 0.000 0.294 137 H C 0.553 175.896 175.328 0.023 0.000 1.064 137 H CA 0.863 56.934 56.048 0.039 0.000 1.330 137 H CB 0.019 29.628 29.762 -0.255 0.000 1.395 137 H HN 0.073 nan 8.280 nan 0.000 0.541 138 E N 1.709 121.576 120.200 -0.555 0.000 2.209 138 E HA -0.112 4.239 4.350 0.003 0.000 0.196 138 E C 1.573 178.194 176.600 0.034 0.000 0.993 138 E CA 0.613 56.850 56.400 -0.272 0.000 0.819 138 E CB -0.100 29.437 29.700 -0.272 0.000 0.745 138 E HN 0.617 nan 8.360 nan 0.000 0.477 139 K N 0.223 120.702 120.400 0.132 0.000 2.551 139 K HA -0.049 4.273 4.320 0.003 0.000 0.192 139 K C 0.473 177.259 176.600 0.310 0.000 1.027 139 K CA -0.154 56.262 56.287 0.215 0.000 1.059 139 K CB -0.106 32.536 32.500 0.237 0.000 0.831 139 K HN 0.097 nan 8.250 nan 0.000 0.508 140 Y N 2.168 122.520 120.300 0.087 0.000 2.299 140 Y HA 0.119 4.670 4.550 0.002 0.000 0.326 140 Y C -0.380 175.489 175.900 -0.051 0.000 1.164 140 Y CA -0.914 57.101 58.100 -0.141 0.000 1.234 140 Y CB 0.714 38.870 38.460 -0.507 0.000 1.219 140 Y HN 0.129 nan 8.280 nan 0.000 0.497 141 D N 1.742 121.495 120.400 -1.079 0.000 2.579 141 D HA 0.234 4.876 4.640 0.003 0.000 0.257 141 D C -0.386 175.343 176.300 -0.952 0.000 1.176 141 D CA -0.785 52.743 54.000 -0.787 0.000 0.914 141 D CB 0.732 41.341 40.800 -0.318 0.000 1.431 141 D HN 0.445 nan 8.370 nan 0.000 0.454 142 N N -0.201 118.220 118.700 -0.465 0.000 2.519 142 N HA -0.140 4.602 4.740 0.003 0.000 0.186 142 N C 1.379 176.787 175.510 -0.171 0.000 1.062 142 N CA 1.166 54.067 53.050 -0.248 0.000 0.910 142 N CB -0.240 38.184 38.487 -0.105 0.000 0.958 142 N HN 0.594 nan 8.380 nan 0.000 0.445 143 S N -0.043 115.548 115.700 -0.181 0.000 2.561 143 S HA 0.053 4.525 4.470 0.003 0.000 0.225 143 S C 0.742 175.298 174.600 -0.073 0.000 0.977 143 S CA -0.129 58.013 58.200 -0.097 0.000 0.926 143 S CB -0.253 62.901 63.200 -0.076 0.000 0.769 143 S HN 0.153 nan 8.310 nan 0.000 0.533 144 L N 1.476 122.629 121.223 -0.117 0.000 2.260 144 L HA 0.466 4.807 4.340 0.003 0.000 0.289 144 L C 0.877 177.770 176.870 0.038 0.000 1.057 144 L CA -0.686 54.145 54.840 -0.014 0.000 0.811 144 L CB 1.244 43.315 42.059 0.021 0.000 1.184 144 L HN -0.014 nan 8.230 nan 0.000 0.429 145 K N 2.850 123.273 120.400 0.039 0.000 2.242 145 K HA 0.348 4.669 4.320 0.003 0.000 0.200 145 K C 0.093 176.711 176.600 0.030 0.000 1.050 145 K CA 0.783 57.089 56.287 0.031 0.000 0.981 145 K CB 0.402 32.919 32.500 0.030 0.000 0.795 145 K HN 0.418 nan 8.250 nan 0.000 0.477 146 I N 2.378 122.983 120.570 0.058 0.000 2.410 146 I HA 0.355 4.527 4.170 0.003 0.000 0.286 146 I C -0.514 175.670 176.117 0.112 0.000 1.009 146 I CA -0.889 60.451 61.300 0.067 0.000 1.111 146 I CB 1.388 39.431 38.000 0.071 0.000 1.262 146 I HN -0.034 nan 8.210 nan 0.000 0.443 147 I N 1.939 122.577 120.570 0.113 0.000 3.239 147 I HA 0.781 4.953 4.170 0.003 0.000 0.314 147 I C -0.657 175.561 176.117 0.169 0.000 1.126 147 I CA -0.661 60.763 61.300 0.207 0.000 0.973 147 I CB 2.378 40.549 38.000 0.285 0.000 1.252 147 I HN 0.451 nan 8.210 nan 0.000 0.463 148 S N 0.914 116.750 115.700 0.227 0.000 2.526 148 S HA 0.367 4.838 4.470 0.003 0.000 0.293 148 S C -0.300 174.427 174.600 0.211 0.000 1.092 148 S CA -0.788 57.517 58.200 0.174 0.000 0.980 148 S CB 1.476 64.751 63.200 0.126 0.000 1.048 148 S HN 0.862 nan 8.310 nan 0.000 0.483 149 N N 2.523 121.332 118.700 0.182 0.000 2.276 149 N HA 0.352 5.094 4.740 0.003 0.000 0.212 149 N C 0.604 176.259 175.510 0.241 0.000 1.127 149 N CA 0.444 53.590 53.050 0.161 0.000 0.834 149 N CB -0.075 38.418 38.487 0.010 0.000 1.014 149 N HN 0.926 nan 8.380 nan 0.000 0.491 150 A N 0.392 123.336 122.820 0.207 0.000 5.950 150 A HA -0.230 4.092 4.320 0.003 0.000 0.259 150 A C 0.117 177.832 177.584 0.217 0.000 2.176 150 A CA 0.639 52.779 52.037 0.171 0.000 0.709 150 A CB -1.863 17.217 19.000 0.133 0.000 1.054 150 A HN 0.594 nan 8.150 nan 0.000 0.357 151 S N -1.483 114.294 115.700 0.129 0.000 2.664 151 S HA 0.541 5.013 4.470 0.003 0.000 0.304 151 S C 1.410 176.026 174.600 0.026 0.000 1.099 151 S CA 0.284 58.474 58.200 -0.017 0.000 1.003 151 S CB 1.014 64.195 63.200 -0.031 0.000 1.092 151 S HN 2.391 nan 8.310 nan 0.000 0.525 152 C N 0.582 119.796 119.300 -0.145 0.000 2.393 152 C HA -0.068 4.394 4.460 0.003 0.000 0.276 152 C C 2.555 177.668 174.990 0.205 0.000 1.215 152 C CA 1.498 60.604 59.018 0.145 0.000 1.743 152 C CB -2.373 25.505 27.740 0.230 0.000 2.044 152 C HN 0.920 nan 8.230 nan 0.000 0.464 153 T N 1.021 115.676 114.554 0.168 0.000 2.788 153 T HA -0.123 4.229 4.350 0.003 0.000 0.268 153 T C 1.817 176.442 174.700 -0.125 0.000 1.044 153 T CA 2.256 64.340 62.100 -0.028 0.000 1.139 153 T CB -0.680 68.247 68.868 0.099 0.000 0.867 153 T HN 0.717 nan 8.240 nan 0.000 0.454 154 T N 2.080 116.619 114.554 -0.025 0.000 2.867 154 T HA -0.059 4.292 4.350 0.003 0.000 0.268 154 T C 1.873 176.564 174.700 -0.016 0.000 1.057 154 T CA 1.040 63.128 62.100 -0.020 0.000 1.136 154 T CB -0.401 68.477 68.868 0.017 0.000 0.874 154 T HN 0.374 nan 8.240 nan 0.000 0.466 155 N N -0.102 118.617 118.700 0.033 0.000 2.512 155 N HA -0.005 4.737 4.740 0.003 0.000 0.183 155 N C 1.787 177.276 175.510 -0.036 0.000 1.073 155 N CA 0.363 53.442 53.050 0.048 0.000 0.911 155 N CB -0.194 38.386 38.487 0.156 0.000 0.964 155 N HN 0.399 nan 8.380 nan 0.000 0.447 156 C N -0.852 118.332 119.300 -0.193 0.000 2.541 156 C HA 0.244 4.705 4.460 0.003 0.000 0.284 156 C C 2.322 177.202 174.990 -0.185 0.000 1.341 156 C CA -0.111 58.718 59.018 -0.314 0.000 1.732 156 C CB -0.993 26.175 27.740 -0.953 0.000 2.126 156 C HN 0.410 nan 8.230 nan 0.000 0.505 157 L N 2.321 123.439 121.223 -0.176 0.000 2.005 157 L HA 0.156 4.497 4.340 0.003 0.000 0.207 157 L C 2.708 179.556 176.870 -0.038 0.000 1.072 157 L CA 2.588 57.374 54.840 -0.091 0.000 0.744 157 L CB -1.179 40.831 42.059 -0.082 0.000 0.895 157 L HN 0.396 nan 8.230 nan 0.000 0.433 158 A N 0.157 122.958 122.820 -0.030 0.000 1.869 158 A HA -0.201 4.120 4.320 0.003 0.000 0.218 158 A C 0.170 177.760 177.584 0.010 0.000 1.203 158 A CA 2.421 54.454 52.037 -0.007 0.000 0.638 158 A CB -2.229 16.772 19.000 0.001 0.000 0.831 158 A HN 0.439 nan 8.150 nan 0.000 0.450 159 P HA -0.163 nan 4.420 nan 0.000 0.215 159 P C 1.731 179.052 177.300 0.035 0.000 1.157 159 P CA 1.213 64.333 63.100 0.033 0.000 0.874 159 P CB -0.114 31.612 31.700 0.043 0.000 0.790 160 L N -0.373 120.873 121.223 0.038 0.000 2.017 160 L HA -0.088 4.254 4.340 0.003 0.000 0.208 160 L C 2.227 179.129 176.870 0.052 0.000 1.073 160 L CA 2.144 57.017 54.840 0.056 0.000 0.745 160 L CB -1.617 40.495 42.059 0.088 0.000 0.894 160 L HN -0.119 nan 8.230 nan 0.000 0.432 161 A N -0.385 122.461 122.820 0.042 0.000 1.908 161 A HA -0.284 4.038 4.320 0.003 0.000 0.218 161 A C 2.440 180.067 177.584 0.071 0.000 1.181 161 A CA 2.055 54.122 52.037 0.050 0.000 0.627 161 A CB -0.683 18.325 19.000 0.014 0.000 0.818 161 A HN 0.562 nan 8.150 nan 0.000 0.445 162 K N -0.190 120.240 120.400 0.050 0.000 1.991 162 K HA -0.146 4.176 4.320 0.003 0.000 0.212 162 K C 1.816 178.445 176.600 0.048 0.000 1.049 162 K CA 2.039 58.362 56.287 0.060 0.000 0.932 162 K CB -0.451 32.072 32.500 0.039 0.000 0.717 162 K HN 0.194 nan 8.250 nan 0.000 0.441 163 V N 1.917 121.839 119.914 0.014 0.000 2.287 163 V HA -0.289 3.832 4.120 0.003 0.000 0.248 163 V C 2.469 178.536 176.094 -0.045 0.000 1.053 163 V CA 1.624 63.902 62.300 -0.035 0.000 1.027 163 V CB -0.469 31.324 31.823 -0.049 0.000 0.646 163 V HN 0.384 nan 8.190 nan 0.000 0.447 164 I N -0.228 120.367 120.570 0.042 0.000 2.315 164 I HA -0.207 3.965 4.170 0.003 0.000 0.248 164 I C 2.397 178.598 176.117 0.140 0.000 1.117 164 I CA 2.048 63.434 61.300 0.142 0.000 1.404 164 I CB -1.351 36.763 38.000 0.189 0.000 1.071 164 I HN 0.456 nan 8.210 nan 0.000 0.419 165 H N 1.457 120.538 119.070 0.020 0.000 2.333 165 H HA -0.122 4.436 4.556 0.003 0.000 0.302 165 H C 1.737 177.035 175.328 -0.051 0.000 1.075 165 H CA 1.785 57.840 56.048 0.012 0.000 1.348 165 H CB -0.007 29.762 29.762 0.011 0.000 1.393 165 H HN 0.162 nan 8.280 nan 0.000 0.509 166 D N -0.271 120.062 120.400 -0.111 0.000 2.182 166 D HA -0.152 4.489 4.640 0.003 0.000 0.201 166 D C 1.558 177.673 176.300 -0.307 0.000 0.986 166 D CA 0.965 54.843 54.000 -0.203 0.000 0.847 166 D CB -0.109 40.620 40.800 -0.119 0.000 0.942 166 D HN 0.485 nan 8.370 nan 0.000 0.467 167 N N -1.170 117.267 118.700 -0.439 0.000 2.415 167 N HA 0.013 4.755 4.740 0.003 0.000 0.174 167 N C 0.642 175.576 175.510 -0.960 0.000 1.048 167 N CA 0.430 53.003 53.050 -0.796 0.000 0.895 167 N CB 0.479 38.256 38.487 -1.183 0.000 1.036 167 N HN 0.169 nan 8.380 nan 0.000 0.449 168 F N -0.482 119.431 119.950 -0.061 0.000 2.876 168 F HA 0.356 4.885 4.527 0.002 0.000 0.344 168 F C 0.860 176.639 175.800 -0.036 0.000 1.029 168 F CA -0.137 57.844 58.000 -0.032 0.000 1.154 168 F CB 0.254 39.257 39.000 0.005 0.000 1.040 168 F HN -0.187 nan 8.300 nan 0.000 0.576 169 G N 2.392 111.208 108.800 0.026 0.000 3.285 169 G HA2 -0.206 3.756 3.960 0.003 0.000 0.685 169 G HA3 -0.206 3.756 3.960 0.003 0.000 0.685 169 G C -0.730 174.323 174.900 0.255 0.000 0.938 169 G CA -0.840 44.257 45.100 -0.005 0.000 0.778 169 G HN 0.214 nan 8.290 nan 0.000 0.515 170 I N 3.207 124.076 120.570 0.498 0.000 2.304 170 I HA 0.157 4.328 4.170 0.003 0.000 0.291 170 I C 1.747 177.988 176.117 0.207 0.000 1.018 170 I CA -0.866 60.609 61.300 0.292 0.000 1.260 170 I CB 1.335 39.457 38.000 0.203 0.000 1.390 170 I HN 0.349 nan 8.210 nan 0.000 0.475 171 V N 5.588 125.600 119.914 0.163 0.000 2.323 171 V HA -0.097 4.025 4.120 0.003 0.000 0.244 171 V C 0.643 176.791 176.094 0.091 0.000 1.041 171 V CA 1.407 63.779 62.300 0.120 0.000 1.025 171 V CB -0.680 31.209 31.823 0.111 0.000 0.656 171 V HN 0.921 nan 8.190 nan 0.000 0.451 172 E N -1.322 118.938 120.200 0.100 0.000 2.388 172 E HA 0.605 4.957 4.350 0.003 0.000 0.280 172 E C -0.648 176.010 176.600 0.097 0.000 1.019 172 E CA -0.520 55.927 56.400 0.078 0.000 0.806 172 E CB 1.854 31.597 29.700 0.071 0.000 1.246 172 E HN 0.163 nan 8.360 nan 0.000 0.443 173 G N 1.260 110.101 108.800 0.069 0.000 2.733 173 G HA2 0.593 4.554 3.960 0.003 0.000 0.297 173 G HA3 0.593 4.554 3.960 0.003 0.000 0.297 173 G C -1.599 173.327 174.900 0.044 0.000 1.422 173 G CA -0.822 44.318 45.100 0.067 0.000 0.942 173 G HN 0.355 nan 8.290 nan 0.000 0.510 174 L N 1.173 122.422 121.223 0.043 0.000 2.385 174 L HA 0.731 5.073 4.340 0.003 0.000 0.273 174 L C -0.038 176.836 176.870 0.007 0.000 0.990 174 L CA -0.903 53.952 54.840 0.024 0.000 0.821 174 L CB 2.299 44.382 42.059 0.038 0.000 1.279 174 L HN 0.813 nan 8.230 nan 0.000 0.412 175 M N 1.051 120.648 119.600 -0.005 0.000 2.662 175 M HA 0.800 5.281 4.480 0.003 0.000 0.310 175 M C -0.953 175.339 176.300 -0.012 0.000 1.204 175 M CA -0.137 55.156 55.300 -0.012 0.000 0.891 175 M CB 2.358 34.947 32.600 -0.017 0.000 1.732 175 M HN 0.261 nan 8.290 nan 0.000 0.467 176 T N 0.666 115.220 114.554 -0.000 0.000 2.893 176 T HA 0.636 4.987 4.350 0.003 0.000 0.293 176 T C -1.296 173.431 174.700 0.046 0.000 1.027 176 T CA -0.614 61.499 62.100 0.021 0.000 0.988 176 T CB 1.864 70.778 68.868 0.077 0.000 1.043 176 T HN 0.826 nan 8.240 nan 0.000 0.461 177 T N 2.062 116.663 114.554 0.079 0.000 2.841 177 T HA 0.532 4.884 4.350 0.003 0.000 0.285 177 T C -0.823 173.986 174.700 0.183 0.000 0.991 177 T CA -0.474 61.706 62.100 0.134 0.000 0.966 177 T CB 0.592 69.582 68.868 0.203 0.000 0.962 177 T HN 0.326 nan 8.240 nan 0.000 0.438 178 V N 6.634 126.633 119.914 0.141 0.000 2.353 178 V HA 0.329 4.450 4.120 0.003 0.000 0.264 178 V C 0.071 176.231 176.094 0.111 0.000 1.049 178 V CA -0.586 61.803 62.300 0.147 0.000 0.896 178 V CB -0.096 31.759 31.823 0.054 0.000 1.025 178 V HN 0.913 nan 8.190 nan 0.000 0.475 179 H N 3.237 122.347 119.070 0.067 0.000 2.472 179 H HA 0.730 5.288 4.556 0.003 0.000 0.338 179 H C 0.339 175.674 175.328 0.012 0.000 1.133 179 H CA 0.058 56.117 56.048 0.018 0.000 1.216 179 H CB 1.551 31.336 29.762 0.039 0.000 1.497 179 H HN 0.783 nan 8.280 nan 0.000 0.500 180 A N 4.310 127.060 122.820 -0.116 0.000 2.346 180 A HA 0.309 4.630 4.320 0.003 0.000 0.252 180 A C 0.350 178.038 177.584 0.173 0.000 1.089 180 A CA -0.427 51.615 52.037 0.008 0.000 0.797 180 A CB -0.234 18.714 19.000 -0.086 0.000 1.047 180 A HN 0.834 nan 8.150 nan 0.000 0.494 181 I N -0.878 119.753 120.570 0.101 0.000 3.060 181 I HA 0.534 4.705 4.170 0.003 0.000 0.285 181 I C 0.346 176.522 176.117 0.099 0.000 1.190 181 I CA 0.183 61.541 61.300 0.097 0.000 1.363 181 I CB 0.582 38.614 38.000 0.054 0.000 1.396 181 I HN 0.729 nan 8.210 nan 0.000 0.607 182 T N 0.722 115.321 114.554 0.074 0.000 2.838 182 T HA 0.625 4.977 4.350 0.003 0.000 0.292 182 T C 0.719 175.439 174.700 0.033 0.000 1.113 182 T CA -0.360 61.776 62.100 0.060 0.000 1.008 182 T CB 1.389 70.289 68.868 0.053 0.000 1.259 182 T HN 0.801 nan 8.240 nan 0.000 0.520 183 A N 0.418 123.255 122.820 0.028 0.000 2.084 183 A HA -0.020 4.301 4.320 0.003 0.000 0.221 183 A C 2.212 179.801 177.584 0.008 0.000 1.161 183 A CA 2.381 54.429 52.037 0.019 0.000 0.653 183 A CB -1.746 17.266 19.000 0.019 0.000 0.802 183 A HN 0.901 nan 8.150 nan 0.000 0.457 184 T N 0.061 114.618 114.554 0.004 0.000 2.867 184 T HA -0.064 4.287 4.350 0.003 0.000 0.268 184 T C 1.125 175.826 174.700 0.002 0.000 1.057 184 T CA 1.009 63.106 62.100 -0.003 0.000 1.136 184 T CB -0.115 68.745 68.868 -0.013 0.000 0.874 184 T HN 0.680 nan 8.240 nan 0.000 0.466 185 Q N 0.759 120.565 119.800 0.009 0.000 2.407 185 Q HA 0.278 4.620 4.340 0.003 0.000 0.214 185 Q C -0.208 175.798 176.000 0.011 0.000 1.043 185 Q CA -0.315 55.496 55.803 0.014 0.000 0.983 185 Q CB 0.565 29.317 28.738 0.023 0.000 1.211 185 Q HN 0.038 nan 8.270 nan 0.000 0.564 186 K N 0.547 120.953 120.400 0.011 0.000 2.203 186 K HA 0.198 4.520 4.320 0.003 0.000 0.251 186 K C 0.788 177.393 176.600 0.008 0.000 0.944 186 K CA -0.265 56.025 56.287 0.006 0.000 0.829 186 K CB 1.522 34.022 32.500 0.000 0.000 1.125 186 K HN 0.782 nan 8.250 nan 0.000 0.430 187 T N -2.465 112.093 114.554 0.006 0.000 2.904 187 T HA -0.015 4.336 4.350 0.003 0.000 0.267 187 T C 1.173 175.875 174.700 0.003 0.000 1.059 187 T CA 0.734 62.838 62.100 0.006 0.000 1.137 187 T CB -0.329 68.543 68.868 0.006 0.000 0.879 187 T HN 0.439 nan 8.240 nan 0.000 0.467 188 V N -2.313 117.601 119.914 -0.001 0.000 3.159 188 V HA 0.566 4.687 4.120 0.003 0.000 0.308 188 V C -1.621 174.467 176.094 -0.009 0.000 1.190 188 V CA -1.657 60.640 62.300 -0.004 0.000 1.037 188 V CB 1.591 33.410 31.823 -0.007 0.000 1.060 188 V HN -0.079 nan 8.190 nan 0.000 0.437 189 D N 1.918 122.310 120.400 -0.014 0.000 2.570 189 D HA 0.473 5.114 4.640 0.003 0.000 0.243 189 D C 0.429 176.709 176.300 -0.033 0.000 1.171 189 D CA 2.075 56.061 54.000 -0.024 0.000 0.879 189 D CB 0.537 41.319 40.800 -0.030 0.000 1.143 189 D HN 1.212 nan 8.370 nan 0.000 0.511 190 G N 1.926 110.705 108.800 -0.036 0.000 2.663 190 G HA2 0.473 4.435 3.960 0.003 0.000 0.299 190 G HA3 0.473 4.435 3.960 0.003 0.000 0.299 190 G C -2.898 171.972 174.900 -0.050 0.000 1.372 190 G CA -1.049 44.026 45.100 -0.042 0.000 0.781 190 G HN 0.122 nan 8.290 nan 0.000 0.491 191 P HA 0.233 nan 4.420 nan 0.000 0.263 191 P C -0.167 177.123 177.300 -0.016 0.000 1.195 191 P CA 0.485 63.558 63.100 -0.045 0.000 0.762 191 P CB 1.061 32.741 31.700 -0.034 0.000 0.799 192 S N 2.562 118.262 115.700 -0.001 0.000 2.513 192 S HA 0.475 4.947 4.470 0.003 0.000 0.276 192 S C 0.553 175.191 174.600 0.064 0.000 1.254 192 S CA -0.466 57.763 58.200 0.048 0.000 1.053 192 S CB 0.126 63.392 63.200 0.110 0.000 0.958 192 S HN 0.469 nan 8.310 nan 0.000 0.491 193 G N 3.736 112.562 108.800 0.044 0.000 2.663 193 G HA2 0.454 4.415 3.960 0.003 0.000 0.320 193 G HA3 0.454 4.415 3.960 0.003 0.000 0.320 193 G C 0.296 175.221 174.900 0.042 0.000 0.937 193 G CA -0.335 44.786 45.100 0.034 0.000 1.332 193 G HN 0.858 nan 8.290 nan 0.000 0.461 194 K N 0.115 120.554 120.400 0.065 0.000 8.205 194 K HA -0.179 4.143 4.320 0.003 0.000 0.216 194 K C 0.060 176.710 176.600 0.084 0.000 1.558 194 K CA 0.187 56.504 56.287 0.051 0.000 0.993 194 K CB -1.109 31.401 32.500 0.017 0.000 0.397 194 K HN 0.330 nan 8.250 nan 0.000 0.493 195 L N 1.875 123.143 121.223 0.074 0.000 2.276 195 L HA 0.178 4.520 4.340 0.003 0.000 0.286 195 L C 1.176 178.186 176.870 0.233 0.000 1.061 195 L CA -0.468 54.427 54.840 0.092 0.000 0.807 195 L CB 0.442 42.516 42.059 0.025 0.000 1.177 195 L HN 0.423 nan 8.230 nan 0.000 0.429 196 W N 2.311 123.604 121.300 -0.011 0.000 2.290 196 W HA -0.196 4.464 4.660 0.001 0.000 0.311 196 W C 2.353 178.871 176.519 -0.003 0.000 1.238 196 W CA 1.068 58.409 57.345 -0.006 0.000 1.255 196 W CB -0.527 28.930 29.460 -0.004 0.000 1.145 196 W HN 0.569 nan 8.180 nan 0.000 0.506 197 R N -0.518 120.119 120.500 0.228 0.000 2.115 197 R HA -0.094 4.247 4.340 0.003 0.000 0.226 197 R C 1.430 177.784 176.300 0.089 0.000 1.100 197 R CA 1.288 57.467 56.100 0.132 0.000 0.980 197 R CB -0.680 29.681 30.300 0.102 0.000 0.875 197 R HN 0.149 nan 8.270 nan 0.000 0.445 198 D N 0.165 120.615 120.400 0.085 0.000 2.378 198 D HA -0.071 4.570 4.640 0.003 0.000 0.222 198 D C 1.579 177.905 176.300 0.043 0.000 0.980 198 D CA 1.022 55.054 54.000 0.054 0.000 0.907 198 D CB 0.016 40.841 40.800 0.041 0.000 0.899 198 D HN 0.410 nan 8.370 nan 0.000 0.527 199 G N 0.162 108.989 108.800 0.045 0.000 2.939 199 G HA2 -0.067 3.895 3.960 0.003 0.000 0.210 199 G HA3 -0.067 3.895 3.960 0.003 0.000 0.210 199 G C 0.873 175.775 174.900 0.004 0.000 1.160 199 G CA -0.273 44.836 45.100 0.015 0.000 0.770 199 G HN 0.002 nan 8.290 nan 0.000 0.543 200 R N 0.854 121.364 120.500 0.017 0.000 2.539 200 R HA 0.265 4.607 4.340 0.003 0.000 0.275 200 R C 0.849 177.158 176.300 0.014 0.000 1.077 200 R CA -0.576 55.531 56.100 0.012 0.000 1.097 200 R CB 0.020 30.335 30.300 0.024 0.000 1.018 200 R HN 0.075 nan 8.270 nan 0.000 0.483 201 G N 0.881 109.686 108.800 0.008 0.000 2.097 201 G HA2 0.056 4.017 3.960 0.003 0.000 0.256 201 G HA3 0.056 4.017 3.960 0.003 0.000 0.256 201 G C 1.019 175.929 174.900 0.017 0.000 1.082 201 G CA 0.402 45.508 45.100 0.009 0.000 0.956 201 G HN 0.702 nan 8.290 nan 0.000 0.420 202 A N 2.998 125.829 122.820 0.019 0.000 2.014 202 A HA 0.001 4.322 4.320 0.003 0.000 0.218 202 A C 2.215 179.813 177.584 0.022 0.000 1.163 202 A CA 1.482 53.535 52.037 0.025 0.000 0.652 202 A CB -0.109 18.906 19.000 0.026 0.000 0.808 202 A HN 0.942 nan 8.150 nan 0.000 0.449 203 L N -0.588 120.644 121.223 0.015 0.000 2.240 203 L HA -0.029 4.313 4.340 0.003 0.000 0.211 203 L C 2.046 178.921 176.870 0.009 0.000 1.106 203 L CA 1.925 56.771 54.840 0.010 0.000 0.793 203 L CB -0.370 41.693 42.059 0.006 0.000 0.927 203 L HN 0.482 nan 8.230 nan 0.000 0.446 204 Q N -0.563 119.242 119.800 0.009 0.000 2.376 204 Q HA 0.166 4.507 4.340 0.003 0.000 0.206 204 Q C -0.193 175.813 176.000 0.010 0.000 0.921 204 Q CA 0.371 56.178 55.803 0.007 0.000 0.911 204 Q CB 0.154 28.895 28.738 0.005 0.000 1.032 204 Q HN 0.535 nan 8.270 nan 0.000 0.510 205 N N -0.014 118.697 118.700 0.018 0.000 2.381 205 N HA 0.466 5.208 4.740 0.003 0.000 0.294 205 N C -1.258 174.273 175.510 0.035 0.000 1.216 205 N CA -0.651 52.414 53.050 0.025 0.000 0.803 205 N CB 1.884 40.392 38.487 0.035 0.000 1.372 205 N HN -0.071 nan 8.380 nan 0.000 0.500 206 I N 1.432 122.023 120.570 0.033 0.000 2.315 206 I HA 0.334 4.505 4.170 0.003 0.000 0.291 206 I C -0.590 175.601 176.117 0.123 0.000 1.006 206 I CA -0.368 60.960 61.300 0.047 0.000 1.265 206 I CB 0.548 38.521 38.000 -0.046 0.000 1.387 206 I HN 0.299 nan 8.210 nan 0.000 0.475 207 I N 8.670 129.346 120.570 0.176 0.000 2.382 207 I HA 0.334 4.506 4.170 0.003 0.000 0.286 207 I C -2.383 173.865 176.117 0.218 0.000 1.002 207 I CA -2.071 59.332 61.300 0.173 0.000 1.135 207 I CB 1.692 39.754 38.000 0.104 0.000 1.288 207 I HN 0.218 nan 8.210 nan 0.000 0.448 208 P HA 0.277 nan 4.420 nan 0.000 0.271 208 P C -0.931 176.330 177.300 -0.066 0.000 1.216 208 P CA -0.123 62.958 63.100 -0.031 0.000 0.776 208 P CB 1.009 32.692 31.700 -0.027 0.000 0.881 209 A N 1.835 124.563 122.820 -0.152 0.000 2.549 209 A HA 0.650 4.971 4.320 0.003 0.000 0.297 209 A C -0.435 177.070 177.584 -0.132 0.000 1.061 209 A CA -0.479 51.498 52.037 -0.099 0.000 0.690 209 A CB 1.081 20.043 19.000 -0.063 0.000 1.287 209 A HN 0.474 nan 8.150 nan 0.000 0.402 210 S N 0.244 115.885 115.700 -0.099 0.000 2.616 210 S HA 0.825 5.296 4.470 0.003 0.000 0.277 210 S C -0.051 174.500 174.600 -0.083 0.000 1.234 210 S CA -0.091 58.052 58.200 -0.095 0.000 1.028 210 S CB 1.601 64.755 63.200 -0.078 0.000 0.988 210 S HN 1.625 nan 8.310 nan 0.000 0.522 211 T N -0.226 114.283 114.554 -0.075 0.000 2.956 211 T HA 0.587 4.939 4.350 0.003 0.000 0.312 211 T C 0.614 175.284 174.700 -0.051 0.000 1.151 211 T CA -0.152 61.910 62.100 -0.063 0.000 1.024 211 T CB 1.130 69.963 68.868 -0.059 0.000 1.140 211 T HN 0.904 nan 8.240 nan 0.000 0.473 212 G N 1.421 110.195 108.800 -0.043 0.000 3.189 212 G HA2 0.421 4.382 3.960 0.003 0.000 0.225 212 G HA3 0.421 4.382 3.960 0.003 0.000 0.225 212 G C 1.481 176.362 174.900 -0.032 0.000 1.159 212 G CA 0.644 45.722 45.100 -0.037 0.000 0.763 212 G HN 0.981 nan 8.290 nan 0.000 0.549 213 A N 1.602 124.404 122.820 -0.030 0.000 1.859 213 A HA 0.062 4.383 4.320 0.003 0.000 0.217 213 A C 2.803 180.369 177.584 -0.030 0.000 1.198 213 A CA 2.478 54.500 52.037 -0.026 0.000 0.629 213 A CB -0.915 18.073 19.000 -0.020 0.000 0.830 213 A HN 0.809 nan 8.150 nan 0.000 0.446 214 A N -0.651 122.150 122.820 -0.031 0.000 1.908 214 A HA -0.202 4.120 4.320 0.003 0.000 0.218 214 A C 2.153 179.718 177.584 -0.032 0.000 1.181 214 A CA 2.163 54.181 52.037 -0.031 0.000 0.627 214 A CB -0.458 18.526 19.000 -0.028 0.000 0.818 214 A HN 0.590 nan 8.150 nan 0.000 0.445 215 K N -0.452 119.929 120.400 -0.032 0.000 2.217 215 K HA 0.044 4.366 4.320 0.003 0.000 0.202 215 K C 1.936 178.515 176.600 -0.035 0.000 1.051 215 K CA 0.938 57.205 56.287 -0.033 0.000 0.952 215 K CB -0.251 32.231 32.500 -0.031 0.000 0.736 215 K HN 0.376 nan 8.250 nan 0.000 0.453 216 A N 0.442 123.243 122.820 -0.033 0.000 2.066 216 A HA -0.036 4.286 4.320 0.003 0.000 0.218 216 A C 1.973 179.534 177.584 -0.039 0.000 1.157 216 A CA 0.907 52.924 52.037 -0.033 0.000 0.670 216 A CB -0.224 18.761 19.000 -0.024 0.000 0.804 216 A HN 0.151 nan 8.150 nan 0.000 0.453 217 V N -0.170 119.721 119.914 -0.038 0.000 2.759 217 V HA -0.149 3.972 4.120 0.003 0.000 0.256 217 V C 2.594 178.656 176.094 -0.054 0.000 1.080 217 V CA 1.625 63.900 62.300 -0.042 0.000 1.101 217 V CB -1.084 30.714 31.823 -0.042 0.000 0.698 217 V HN 0.609 nan 8.190 nan 0.000 0.477 218 G N -0.515 108.252 108.800 -0.054 0.000 2.598 218 G HA2 -0.163 3.799 3.960 0.003 0.000 0.215 218 G HA3 -0.163 3.799 3.960 0.003 0.000 0.215 218 G C 1.609 176.475 174.900 -0.058 0.000 1.131 218 G CA 0.372 45.436 45.100 -0.059 0.000 0.785 218 G HN 0.408 nan 8.290 nan 0.000 0.539 219 K N -0.032 120.332 120.400 -0.060 0.000 2.202 219 K HA 0.104 4.426 4.320 0.003 0.000 0.201 219 K C 2.551 179.097 176.600 -0.090 0.000 1.051 219 K CA 0.880 57.123 56.287 -0.074 0.000 0.977 219 K CB -0.062 32.391 32.500 -0.080 0.000 0.792 219 K HN 0.275 nan 8.250 nan 0.000 0.469 220 V N -1.758 118.109 119.914 -0.079 0.000 3.052 220 V HA 0.291 4.412 4.120 0.003 0.000 0.254 220 V C 0.723 176.792 176.094 -0.042 0.000 1.100 220 V CA 0.628 62.885 62.300 -0.072 0.000 1.112 220 V CB -0.216 31.580 31.823 -0.045 0.000 0.738 220 V HN 0.040 nan 8.190 nan 0.000 0.469 221 I N 1.008 121.550 120.570 -0.046 0.000 2.782 221 I HA 0.336 4.507 4.170 0.003 0.000 0.279 221 I C -1.913 174.168 176.117 -0.059 0.000 1.247 221 I CA -1.685 59.589 61.300 -0.042 0.000 1.062 221 I CB 1.710 39.679 38.000 -0.052 0.000 1.421 221 I HN 0.042 nan 8.210 nan 0.000 0.558 222 P HA -0.240 nan 4.420 nan 0.000 0.218 222 P C 1.197 178.471 177.300 -0.044 0.000 1.152 222 P CA 1.616 64.692 63.100 -0.040 0.000 0.857 222 P CB 0.254 31.939 31.700 -0.024 0.000 0.787 223 E N -0.971 119.205 120.200 -0.039 0.000 2.204 223 E HA -0.124 4.227 4.350 0.003 0.000 0.195 223 E C 1.576 178.094 176.600 -0.137 0.000 0.990 223 E CA 0.755 57.134 56.400 -0.035 0.000 0.821 223 E CB -0.431 29.317 29.700 0.080 0.000 0.750 223 E HN 0.323 nan 8.360 nan 0.000 0.477 224 L N 1.006 122.104 121.223 -0.209 0.000 2.592 224 L HA 0.054 4.395 4.340 0.003 0.000 0.227 224 L C 0.972 177.777 176.870 -0.107 0.000 1.127 224 L CA -0.365 54.345 54.840 -0.216 0.000 0.884 224 L CB -0.287 41.623 42.059 -0.248 0.000 1.065 224 L HN 0.065 nan 8.230 nan 0.000 0.457 225 N N 1.590 120.243 118.700 -0.078 0.000 2.411 225 N HA -0.054 4.688 4.740 0.003 0.000 0.265 225 N C 1.156 176.643 175.510 -0.039 0.000 1.266 225 N CA 1.422 54.441 53.050 -0.052 0.000 0.889 225 N CB 0.897 39.359 38.487 -0.041 0.000 1.069 225 N HN 0.379 nan 8.380 nan 0.000 0.476 226 G N 3.605 112.385 108.800 -0.033 0.000 2.179 226 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 226 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 226 G C 0.740 175.630 174.900 -0.017 0.000 0.977 226 G CA 0.498 45.584 45.100 -0.023 0.000 0.641 226 G HN 0.679 nan 8.290 nan 0.000 0.533 227 K N -0.526 119.859 120.400 -0.024 0.000 2.358 227 K HA 0.525 4.847 4.320 0.003 0.000 0.197 227 K C 0.535 177.131 176.600 -0.007 0.000 1.025 227 K CA 0.135 56.416 56.287 -0.012 0.000 1.104 227 K CB 0.669 33.158 32.500 -0.018 0.000 0.855 227 K HN 0.377 nan 8.250 nan 0.000 0.531 228 L N -0.374 120.839 121.223 -0.017 0.000 2.393 228 L HA 0.498 4.839 4.340 0.003 0.000 0.260 228 L C -0.457 176.404 176.870 -0.016 0.000 1.002 228 L CA -0.742 54.090 54.840 -0.013 0.000 0.818 228 L CB 2.508 44.553 42.059 -0.024 0.000 1.369 228 L HN -0.170 nan 8.230 nan 0.000 0.412 229 T N 0.036 114.582 114.554 -0.013 0.000 2.722 229 T HA 0.723 5.074 4.350 0.003 0.000 0.314 229 T C -1.160 173.528 174.700 -0.021 0.000 1.675 229 T CA 0.218 62.306 62.100 -0.020 0.000 1.003 229 T CB 1.854 70.711 68.868 -0.018 0.000 1.602 229 T HN 1.046 nan 8.240 nan 0.000 0.496 230 G N 0.979 109.759 108.800 -0.032 0.000 2.427 230 G HA2 0.634 4.596 3.960 0.003 0.000 0.306 230 G HA3 0.634 4.596 3.960 0.003 0.000 0.306 230 G C -1.556 173.305 174.900 -0.065 0.000 1.280 230 G CA -0.086 44.990 45.100 -0.040 0.000 0.837 230 G HN 1.153 nan 8.290 nan 0.000 0.482 231 M N -1.603 117.943 119.600 -0.090 0.000 3.079 231 M HA 0.963 5.445 4.480 0.003 0.000 0.277 231 M C -0.526 175.676 176.300 -0.164 0.000 1.317 231 M CA -0.730 54.484 55.300 -0.143 0.000 0.793 231 M CB 1.365 33.843 32.600 -0.204 0.000 1.690 231 M HN 1.869 nan 8.290 nan 0.000 0.451 232 A N -0.024 122.660 122.820 -0.226 0.000 2.479 232 A HA 0.944 5.266 4.320 0.003 0.000 0.296 232 A C -1.969 175.433 177.584 -0.303 0.000 1.121 232 A CA -0.569 51.369 52.037 -0.165 0.000 0.743 232 A CB 1.360 20.330 19.000 -0.051 0.000 1.323 232 A HN 0.690 nan 8.150 nan 0.000 0.415 233 F N 0.831 120.804 119.950 0.038 0.000 2.536 233 F HA 0.518 5.046 4.527 0.003 0.000 0.322 233 F C 0.276 176.110 175.800 0.056 0.000 1.144 233 F CA -0.546 57.475 58.000 0.034 0.000 0.924 233 F CB 1.985 41.000 39.000 0.025 0.000 1.181 233 F HN 0.392 nan 8.300 nan 0.000 0.438 234 R N 2.890 123.538 120.500 0.246 0.000 2.254 234 R HA 0.645 4.987 4.340 0.003 0.000 0.318 234 R C -0.730 175.657 176.300 0.145 0.000 1.031 234 R CA -0.527 55.677 56.100 0.173 0.000 0.905 234 R CB 1.334 31.702 30.300 0.113 0.000 1.050 234 R HN 0.516 nan 8.270 nan 0.000 0.456 235 V N 0.364 120.346 119.914 0.114 0.000 2.960 235 V HA 0.617 4.738 4.120 0.003 0.000 0.315 235 V C -2.198 173.926 176.094 0.050 0.000 1.087 235 V CA -2.492 59.847 62.300 0.065 0.000 0.982 235 V CB 2.226 34.073 31.823 0.041 0.000 1.039 235 V HN 0.558 nan 8.190 nan 0.000 0.437 236 P HA 0.167 nan 4.420 nan 0.000 0.238 236 P C -0.038 177.269 177.300 0.013 0.000 1.729 236 P CA 0.508 63.620 63.100 0.021 0.000 1.055 236 P CB -0.901 30.807 31.700 0.014 0.000 1.980 237 T N -2.993 111.569 114.554 0.014 0.000 2.900 237 T HA 0.602 4.953 4.350 0.003 0.000 0.295 237 T C 1.099 175.794 174.700 -0.008 0.000 1.044 237 T CA -0.631 61.468 62.100 -0.001 0.000 0.995 237 T CB 2.010 70.878 68.868 0.001 0.000 1.072 237 T HN -0.031 nan 8.240 nan 0.000 0.473 238 A N 1.807 124.612 122.820 -0.025 0.000 2.014 238 A HA 0.287 4.608 4.320 0.003 0.000 0.218 238 A C 0.910 178.468 177.584 -0.044 0.000 1.163 238 A CA 0.970 52.988 52.037 -0.033 0.000 0.652 238 A CB -0.753 18.215 19.000 -0.053 0.000 0.808 238 A HN 0.920 nan 8.150 nan 0.000 0.449 239 N N -3.574 115.090 118.700 -0.060 0.000 3.127 239 N HA 0.400 5.142 4.740 0.003 0.000 0.239 239 N C -1.585 173.879 175.510 -0.077 0.000 1.407 239 N CA 0.462 53.470 53.050 -0.070 0.000 0.891 239 N CB 1.339 39.776 38.487 -0.083 0.000 1.447 239 N HN 0.459 nan 8.380 nan 0.000 0.507 240 V N 0.199 120.044 119.914 -0.114 0.000 3.288 240 V HA -0.072 4.050 4.120 0.003 0.000 0.473 240 V C -0.855 175.103 176.094 -0.226 0.000 0.682 240 V CA 0.292 62.525 62.300 -0.111 0.000 2.015 240 V CB -1.258 30.585 31.823 0.034 0.000 2.472 240 V HN 0.803 nan 8.190 nan 0.000 0.499 241 S N 2.537 117.953 115.700 -0.473 0.000 2.667 241 S HA 0.917 5.388 4.470 0.003 0.000 0.292 241 S C -0.599 173.830 174.600 -0.283 0.000 1.126 241 S CA -0.318 57.553 58.200 -0.548 0.000 0.881 241 S CB 2.569 65.094 63.200 -1.125 0.000 1.132 241 S HN 1.544 nan 8.310 nan 0.000 0.492 242 V N 1.454 121.286 119.914 -0.137 0.000 2.841 242 V HA 0.685 4.806 4.120 0.003 0.000 0.310 242 V C -1.360 174.708 176.094 -0.043 0.000 1.090 242 V CA -0.474 61.684 62.300 -0.236 0.000 0.930 242 V CB 1.916 33.196 31.823 -0.905 0.000 1.014 242 V HN 0.686 nan 8.190 nan 0.000 0.425 243 V N 5.540 125.413 119.914 -0.069 0.000 2.427 243 V HA 0.506 4.628 4.120 0.003 0.000 0.286 243 V C -0.423 175.588 176.094 -0.139 0.000 1.034 243 V CA -0.409 61.854 62.300 -0.061 0.000 0.893 243 V CB 1.769 33.534 31.823 -0.096 0.000 0.982 243 V HN 0.932 nan 8.190 nan 0.000 0.452 244 D N 4.971 125.318 120.400 -0.089 0.000 2.461 244 D HA 0.257 4.899 4.640 0.003 0.000 0.240 244 D C -1.148 175.118 176.300 -0.056 0.000 1.094 244 D CA -0.456 53.488 54.000 -0.092 0.000 0.868 244 D CB 1.756 42.511 40.800 -0.076 0.000 1.062 244 D HN 0.359 nan 8.370 nan 0.000 0.530 245 L N 3.765 124.959 121.223 -0.047 0.000 2.265 245 L HA 0.440 4.782 4.340 0.003 0.000 0.289 245 L C -0.713 176.132 176.870 -0.041 0.000 1.033 245 L CA -0.041 54.785 54.840 -0.024 0.000 0.814 245 L CB 1.553 43.616 42.059 0.007 0.000 1.203 245 L HN 0.177 nan 8.230 nan 0.000 0.423 246 T N 5.213 119.735 114.554 -0.054 0.000 2.772 246 T HA 0.596 4.948 4.350 0.003 0.000 0.288 246 T C -0.521 174.157 174.700 -0.036 0.000 0.994 246 T CA -0.364 61.662 62.100 -0.124 0.000 0.951 246 T CB 0.247 69.027 68.868 -0.146 0.000 0.933 246 T HN 0.836 nan 8.240 nan 0.000 0.447 247 C N 2.503 121.784 119.300 -0.032 0.000 3.090 247 C HA 0.808 5.270 4.460 0.003 0.000 0.305 247 C C -0.533 174.589 174.990 0.221 0.000 1.292 247 C CA -1.456 57.628 59.018 0.110 0.000 1.482 247 C CB 1.360 29.158 27.740 0.096 0.000 1.897 247 C HN 0.937 nan 8.230 nan 0.000 0.469 248 R N 1.239 121.905 120.500 0.277 0.000 2.265 248 R HA 0.736 5.077 4.340 0.003 0.000 0.319 248 R C -0.982 175.452 176.300 0.225 0.000 1.006 248 R CA -0.501 55.785 56.100 0.310 0.000 0.880 248 R CB 0.646 31.106 30.300 0.267 0.000 1.077 248 R HN 0.839 nan 8.270 nan 0.000 0.454 249 L N 3.342 124.697 121.223 0.221 0.000 2.357 249 L HA 0.251 4.593 4.340 0.003 0.000 0.273 249 L C 1.402 178.378 176.870 0.176 0.000 1.080 249 L CA -0.271 54.684 54.840 0.191 0.000 0.803 249 L CB 1.643 43.784 42.059 0.138 0.000 1.174 249 L HN 0.785 nan 8.230 nan 0.000 0.443 250 E N 1.481 121.777 120.200 0.160 0.000 2.033 250 E HA -0.012 4.340 4.350 0.003 0.000 0.189 250 E C -0.013 176.651 176.600 0.107 0.000 0.979 250 E CA 0.847 57.315 56.400 0.115 0.000 0.802 250 E CB 0.450 30.206 29.700 0.093 0.000 0.763 250 E HN 0.458 nan 8.360 nan 0.000 0.449 251 K N 2.270 122.756 120.400 0.143 0.000 2.183 251 K HA 0.271 4.592 4.320 0.003 0.000 0.274 251 K C -2.425 174.260 176.600 0.143 0.000 1.009 251 K CA -2.095 54.277 56.287 0.143 0.000 0.888 251 K CB 1.456 34.060 32.500 0.175 0.000 1.078 251 K HN 0.096 nan 8.250 nan 0.000 0.459 252 P HA -0.002 nan 4.420 nan 0.000 0.267 252 P C -1.170 176.119 177.300 -0.019 0.000 1.200 252 P CA -0.158 62.973 63.100 0.051 0.000 0.772 252 P CB 0.799 32.532 31.700 0.055 0.000 0.855 253 A N 2.005 124.744 122.820 -0.135 0.000 2.500 253 A HA 0.355 4.677 4.320 0.003 0.000 0.288 253 A C -0.403 177.057 177.584 -0.208 0.000 1.045 253 A CA -0.838 51.014 52.037 -0.309 0.000 0.830 253 A CB 0.945 19.284 19.000 -1.101 0.000 1.337 253 A HN 0.315 nan 8.150 nan 0.000 0.400 254 K N 1.493 121.839 120.400 -0.090 0.000 2.319 254 K HA 0.060 4.382 4.320 0.003 0.000 0.265 254 K C 0.759 177.360 176.600 0.002 0.000 1.000 254 K CA -0.172 56.111 56.287 -0.007 0.000 0.943 254 K CB 0.385 32.902 32.500 0.028 0.000 0.950 254 K HN 0.762 nan 8.250 nan 0.000 0.485 255 Y N 1.950 122.223 120.300 -0.044 0.000 2.151 255 Y HA -0.286 4.265 4.550 0.003 0.000 0.284 255 Y C 1.347 177.268 175.900 0.035 0.000 1.166 255 Y CA 2.086 60.183 58.100 -0.006 0.000 1.163 255 Y CB -0.031 38.443 38.460 0.024 0.000 0.974 255 Y HN 0.686 nan 8.280 nan 0.000 0.511 256 D N -0.345 120.115 120.400 0.099 0.000 2.263 256 D HA -0.151 4.490 4.640 0.003 0.000 0.208 256 D C 1.617 177.912 176.300 -0.007 0.000 0.971 256 D CA 1.443 55.472 54.000 0.048 0.000 0.867 256 D CB -0.154 40.697 40.800 0.085 0.000 0.929 256 D HN 0.430 nan 8.370 nan 0.000 0.492 257 D N -0.350 120.040 120.400 -0.017 0.000 2.162 257 D HA -0.014 4.627 4.640 0.003 0.000 0.203 257 D C 2.176 178.505 176.300 0.047 0.000 0.967 257 D CA 0.363 54.379 54.000 0.027 0.000 0.840 257 D CB 0.043 40.877 40.800 0.056 0.000 0.972 257 D HN 0.301 nan 8.370 nan 0.000 0.482 258 I N 0.938 121.449 120.570 -0.098 0.000 2.252 258 I HA -0.220 3.952 4.170 0.003 0.000 0.245 258 I C 2.246 178.226 176.117 -0.229 0.000 1.102 258 I CA 1.001 62.230 61.300 -0.118 0.000 1.385 258 I CB -0.097 37.726 38.000 -0.295 0.000 1.064 258 I HN -0.110 nan 8.210 nan 0.000 0.414 259 K N 0.827 121.090 120.400 -0.228 0.000 2.057 259 K HA -0.216 4.105 4.320 0.003 0.000 0.207 259 K C 2.171 178.680 176.600 -0.153 0.000 1.049 259 K CA 1.341 57.585 56.287 -0.071 0.000 0.931 259 K CB -0.092 32.468 32.500 0.101 0.000 0.714 259 K HN 0.005 nan 8.250 nan 0.000 0.440 260 K N 0.815 121.146 120.400 -0.115 0.000 2.026 260 K HA -0.105 4.217 4.320 0.003 0.000 0.208 260 K C 1.879 178.376 176.600 -0.171 0.000 1.048 260 K CA 1.014 57.219 56.287 -0.136 0.000 0.929 260 K CB -0.287 32.180 32.500 -0.055 0.000 0.713 260 K HN -0.101 nan 8.250 nan 0.000 0.439 261 V N -0.138 119.707 119.914 -0.114 0.000 2.343 261 V HA -0.215 3.906 4.120 0.003 0.000 0.247 261 V C 2.083 178.064 176.094 -0.187 0.000 1.051 261 V CA 1.670 63.895 62.300 -0.124 0.000 1.036 261 V CB -0.112 31.676 31.823 -0.058 0.000 0.654 261 V HN 0.149 nan 8.190 nan 0.000 0.451 262 V N -0.253 119.505 119.914 -0.260 0.000 2.358 262 V HA -0.257 3.864 4.120 0.003 0.000 0.246 262 V C 2.350 178.286 176.094 -0.264 0.000 1.047 262 V CA 2.239 64.370 62.300 -0.282 0.000 1.035 262 V CB -0.677 30.822 31.823 -0.540 0.000 0.658 262 V HN 0.547 nan 8.190 nan 0.000 0.452 263 K N -0.091 119.998 120.400 -0.518 0.000 2.057 263 K HA -0.235 4.086 4.320 0.003 0.000 0.207 263 K C 2.268 178.684 176.600 -0.306 0.000 1.049 263 K CA 1.699 57.567 56.287 -0.698 0.000 0.931 263 K CB -0.119 31.716 32.500 -1.108 0.000 0.714 263 K HN 0.536 nan 8.250 nan 0.000 0.440 264 Q N -0.323 119.337 119.800 -0.234 0.000 2.084 264 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 264 Q C 2.130 178.074 176.000 -0.094 0.000 0.978 264 Q CA 1.431 57.152 55.803 -0.137 0.000 0.844 264 Q CB -0.153 28.515 28.738 -0.117 0.000 0.898 264 Q HN 0.412 nan 8.270 nan 0.000 0.426 265 A N 1.205 123.966 122.820 -0.098 0.000 1.972 265 A HA -0.193 4.129 4.320 0.003 0.000 0.219 265 A C 2.244 179.819 177.584 -0.014 0.000 1.169 265 A CA 1.789 53.794 52.037 -0.054 0.000 0.635 265 A CB -0.556 18.409 19.000 -0.058 0.000 0.810 265 A HN 0.452 nan 8.150 nan 0.000 0.446 266 S N -0.393 115.300 115.700 -0.011 0.000 2.461 266 S HA -0.054 4.418 4.470 0.003 0.000 0.228 266 S C 1.342 175.973 174.600 0.052 0.000 1.005 266 S CA 1.078 59.308 58.200 0.050 0.000 0.942 266 S CB -0.276 62.980 63.200 0.093 0.000 0.776 266 S HN 0.684 nan 8.310 nan 0.000 0.514 267 E N 0.839 121.044 120.200 0.009 0.000 2.447 267 E HA 0.225 4.576 4.350 0.003 0.000 0.195 267 E C 1.423 178.032 176.600 0.015 0.000 1.028 267 E CA 0.317 56.727 56.400 0.017 0.000 0.876 267 E CB 0.229 29.923 29.700 -0.010 0.000 0.885 267 E HN 0.654 nan 8.360 nan 0.000 0.500 268 G N 1.964 110.768 108.800 0.007 0.000 3.441 268 G HA2 0.040 4.002 3.960 0.003 0.000 0.195 268 G HA3 0.040 4.002 3.960 0.003 0.000 0.195 268 G C -1.340 173.572 174.900 0.020 0.000 1.633 268 G CA -0.252 44.852 45.100 0.007 0.000 0.895 268 G HN -0.056 nan 8.290 nan 0.000 0.654 269 P HA -0.061 nan 4.420 nan 0.000 0.215 269 P C 1.632 178.956 177.300 0.039 0.000 1.157 269 P CA 1.160 64.276 63.100 0.028 0.000 0.874 269 P CB 0.030 31.742 31.700 0.021 0.000 0.790 270 L N -1.038 120.209 121.223 0.040 0.000 2.627 270 L HA 0.114 4.456 4.340 0.003 0.000 0.233 270 L C 1.448 178.369 176.870 0.085 0.000 1.144 270 L CA -0.201 54.673 54.840 0.057 0.000 0.892 270 L CB -0.675 41.418 42.059 0.056 0.000 1.039 270 L HN -0.023 nan 8.230 nan 0.000 0.442 271 K N 1.087 121.534 120.400 0.079 0.000 2.473 271 K HA 0.041 4.362 4.320 0.003 0.000 0.277 271 K C 1.191 177.859 176.600 0.114 0.000 1.052 271 K CA 1.015 57.368 56.287 0.110 0.000 1.114 271 K CB 0.166 32.713 32.500 0.078 0.000 0.869 271 K HN 0.298 nan 8.250 nan 0.000 0.481 272 G N 3.650 112.568 108.800 0.197 0.000 2.241 272 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 272 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 272 G C 0.555 175.499 174.900 0.074 0.000 0.998 272 G CA 0.191 45.319 45.100 0.046 0.000 0.621 272 G HN 0.533 nan 8.290 nan 0.000 0.519 273 I N -0.526 120.156 120.570 0.186 0.000 3.196 273 I HA 0.422 4.594 4.170 0.003 0.000 0.248 273 I C 0.999 177.275 176.117 0.265 0.000 1.105 273 I CA 0.298 61.697 61.300 0.164 0.000 1.482 273 I CB -0.895 37.149 38.000 0.075 0.000 1.400 273 I HN 0.232 nan 8.210 nan 0.000 0.464 274 L N 1.730 123.079 121.223 0.210 0.000 2.272 274 L HA 0.711 5.052 4.340 0.003 0.000 0.289 274 L C 0.132 177.080 176.870 0.129 0.000 1.032 274 L CA -0.020 54.916 54.840 0.161 0.000 0.810 274 L CB 0.930 43.054 42.059 0.108 0.000 1.205 274 L HN 0.156 nan 8.230 nan 0.000 0.422 275 G N 3.455 112.256 108.800 0.001 0.000 2.521 275 G HA2 0.473 4.435 3.960 0.003 0.000 0.323 275 G HA3 0.473 4.435 3.960 0.003 0.000 0.323 275 G C -2.065 172.931 174.900 0.160 0.000 1.211 275 G CA -0.383 44.628 45.100 -0.149 0.000 0.979 275 G HN 0.642 nan 8.290 nan 0.000 0.490 276 Y N -0.626 119.710 120.300 0.060 0.000 2.441 276 Y HA 0.598 5.150 4.550 0.003 0.000 0.334 276 Y C -0.621 175.384 175.900 0.176 0.000 1.061 276 Y CA -0.660 57.545 58.100 0.176 0.000 1.032 276 Y CB 2.386 40.922 38.460 0.127 0.000 1.266 276 Y HN 0.799 nan 8.280 nan 0.000 0.441 277 T N 4.169 118.493 114.554 -0.382 0.000 2.894 277 T HA 0.374 4.726 4.350 0.003 0.000 0.309 277 T C -0.610 173.857 174.700 -0.390 0.000 1.208 277 T CA -0.444 61.521 62.100 -0.224 0.000 1.016 277 T CB 1.658 70.573 68.868 0.078 0.000 1.192 277 T HN 0.851 nan 8.240 nan 0.000 0.491 278 E N 1.103 121.138 120.200 -0.275 0.000 2.630 278 E HA 0.134 4.486 4.350 0.003 0.000 0.218 278 E C -0.120 176.382 176.600 -0.164 0.000 0.977 278 E CA -0.453 55.826 56.400 -0.201 0.000 1.038 278 E CB 0.384 30.005 29.700 -0.131 0.000 1.051 278 E HN 0.555 nan 8.360 nan 0.000 0.487 279 H N 1.549 120.602 119.070 -0.029 0.000 2.690 279 H HA 0.115 4.673 4.556 0.003 0.000 0.365 279 H C 0.631 175.939 175.328 -0.033 0.000 1.142 279 H CA 0.310 56.339 56.048 -0.033 0.000 1.417 279 H CB 0.768 30.494 29.762 -0.060 0.000 1.446 279 H HN 0.025 nan 8.280 nan 0.000 0.599 280 Q N 2.553 122.419 119.800 0.110 0.000 3.159 280 Q HA 0.099 4.441 4.340 0.003 0.000 0.280 280 Q C 0.275 176.269 176.000 -0.009 0.000 1.403 280 Q CA -0.223 55.606 55.803 0.044 0.000 0.957 280 Q CB -0.778 27.977 28.738 0.028 0.000 1.729 280 Q HN 0.353 nan 8.270 nan 0.000 0.551 281 V N -1.156 118.743 119.914 -0.024 0.000 3.083 281 V HA 0.678 4.800 4.120 0.003 0.000 0.306 281 V C 0.487 176.461 176.094 -0.199 0.000 1.077 281 V CA -0.779 61.417 62.300 -0.175 0.000 1.073 281 V CB 1.401 33.061 31.823 -0.271 0.000 1.081 281 V HN 0.206 nan 8.190 nan 0.000 0.474 282 V N -0.215 119.479 119.914 -0.367 0.000 3.130 282 V HA 0.634 4.755 4.120 0.003 0.000 0.310 282 V C 1.360 177.086 176.094 -0.613 0.000 1.158 282 V CA 0.036 62.120 62.300 -0.360 0.000 1.029 282 V CB 0.838 32.566 31.823 -0.159 0.000 1.057 282 V HN 1.366 nan 8.190 nan 0.000 0.436 283 S N 1.304 116.695 115.700 -0.515 0.000 2.378 283 S HA -0.273 4.199 4.470 0.003 0.000 0.229 283 S C 1.931 176.439 174.600 -0.153 0.000 1.052 283 S CA 2.537 60.560 58.200 -0.295 0.000 1.084 283 S CB -1.301 61.953 63.200 0.090 0.000 0.950 283 S HN 2.107 nan 8.310 nan 0.000 0.440 284 S N 1.538 117.145 115.700 -0.156 0.000 2.500 284 S HA -0.079 4.393 4.470 0.003 0.000 0.239 284 S C 1.149 175.617 174.600 -0.221 0.000 0.989 284 S CA 1.011 59.125 58.200 -0.143 0.000 0.951 284 S CB -0.654 62.471 63.200 -0.125 0.000 0.759 284 S HN 0.530 nan 8.310 nan 0.000 0.523 285 D N 0.426 120.603 120.400 -0.371 0.000 2.378 285 D HA 0.084 4.726 4.640 0.003 0.000 0.227 285 D C 0.024 175.875 176.300 -0.748 0.000 1.012 285 D CA 0.569 54.232 54.000 -0.561 0.000 0.905 285 D CB -0.177 40.186 40.800 -0.728 0.000 0.895 285 D HN 0.532 nan 8.370 nan 0.000 0.532 286 F N 0.165 119.992 119.950 -0.205 0.000 2.683 286 F HA 0.165 4.694 4.527 0.003 0.000 0.306 286 F C 0.828 176.592 175.800 -0.059 0.000 1.102 286 F CA -0.751 57.186 58.000 -0.104 0.000 1.244 286 F CB 0.022 38.977 39.000 -0.075 0.000 1.029 286 F HN -0.313 nan 8.300 nan 0.000 0.545 287 N N 0.981 119.677 118.700 -0.008 0.000 2.447 287 N HA -0.037 4.705 4.740 0.003 0.000 0.263 287 N C 0.753 176.201 175.510 -0.102 0.000 1.226 287 N CA 0.775 53.798 53.050 -0.044 0.000 0.906 287 N CB 0.679 39.100 38.487 -0.108 0.000 1.060 287 N HN 0.111 nan 8.380 nan 0.000 0.468 288 S N 0.117 115.715 115.700 -0.171 0.000 3.586 288 S HA -0.181 4.290 4.470 0.003 0.000 0.309 288 S C -0.143 174.318 174.600 -0.232 0.000 1.195 288 S CA 0.556 58.334 58.200 -0.703 0.000 0.895 288 S CB -1.084 61.675 63.200 -0.734 0.000 0.983 288 S HN 0.749 nan 8.310 nan 0.000 0.563 289 D N 1.847 122.294 120.400 0.079 0.000 2.277 289 D HA 0.312 4.954 4.640 0.003 0.000 0.249 289 D C 1.361 177.854 176.300 0.322 0.000 1.134 289 D CA 0.561 54.703 54.000 0.236 0.000 0.863 289 D CB 1.305 42.334 40.800 0.382 0.000 1.143 289 D HN 0.359 nan 8.370 nan 0.000 0.458 290 T N 0.500 115.206 114.554 0.254 0.000 3.148 290 T HA -0.013 4.339 4.350 0.003 0.000 0.253 290 T C 1.020 175.769 174.700 0.082 0.000 1.134 290 T CA 0.154 62.362 62.100 0.179 0.000 1.051 290 T CB -0.203 68.710 68.868 0.074 0.000 0.959 290 T HN 0.375 nan 8.240 nan 0.000 0.525 291 H N 1.331 120.519 119.070 0.197 0.000 2.771 291 H HA 0.243 4.801 4.556 0.003 0.000 0.364 291 H C 0.990 176.420 175.328 0.171 0.000 1.133 291 H CA 0.152 56.301 56.048 0.168 0.000 1.423 291 H CB 1.324 31.202 29.762 0.192 0.000 1.425 291 H HN 0.217 nan 8.280 nan 0.000 0.606 292 S N 0.762 116.616 115.700 0.256 0.000 2.470 292 S HA -0.013 4.459 4.470 0.003 0.000 0.225 292 S C 0.746 175.449 174.600 0.171 0.000 1.006 292 S CA 0.334 58.650 58.200 0.193 0.000 0.934 292 S CB 0.340 63.609 63.200 0.114 0.000 0.778 292 S HN 0.595 nan 8.310 nan 0.000 0.517 293 S N 0.261 116.070 115.700 0.181 0.000 2.560 293 S HA 0.459 4.931 4.470 0.003 0.000 0.283 293 S C -1.598 173.068 174.600 0.110 0.000 1.141 293 S CA -0.560 57.706 58.200 0.109 0.000 0.902 293 S CB 1.544 64.767 63.200 0.038 0.000 1.104 293 S HN 0.016 nan 8.310 nan 0.000 0.454 294 T N 4.444 119.037 114.554 0.065 0.000 2.906 294 T HA 0.370 4.721 4.350 0.003 0.000 0.302 294 T C -0.794 173.989 174.700 0.138 0.000 1.002 294 T CA -0.290 61.853 62.100 0.072 0.000 0.988 294 T CB 0.332 69.215 68.868 0.024 0.000 0.972 294 T HN 0.530 nan 8.240 nan 0.000 0.447 295 F N 3.868 123.849 119.950 0.053 0.000 2.578 295 F HA 0.199 4.728 4.527 0.003 0.000 0.381 295 F C 0.572 176.384 175.800 0.020 0.000 1.069 295 F CA -0.336 57.690 58.000 0.044 0.000 1.231 295 F CB 0.435 39.496 39.000 0.102 0.000 1.086 295 F HN 0.400 nan 8.300 nan 0.000 0.564 296 D N 5.882 125.943 120.400 -0.566 0.000 2.467 296 D HA 0.298 4.940 4.640 0.003 0.000 0.220 296 D C 0.727 176.676 176.300 -0.585 0.000 1.103 296 D CA 0.166 53.983 54.000 -0.305 0.000 0.886 296 D CB 1.404 42.239 40.800 0.058 0.000 1.025 296 D HN 0.720 nan 8.370 nan 0.000 0.514 297 A N 3.271 125.842 122.820 -0.416 0.000 1.865 297 A HA -0.094 4.227 4.320 0.003 0.000 0.217 297 A C 2.012 179.649 177.584 0.088 0.000 1.191 297 A CA 1.857 53.846 52.037 -0.080 0.000 0.623 297 A CB -0.837 18.181 19.000 0.031 0.000 0.826 297 A HN 0.586 nan 8.150 nan 0.000 0.444 298 G N -1.219 107.593 108.800 0.021 0.000 2.471 298 G HA2 0.119 4.080 3.960 0.003 0.000 0.219 298 G HA3 0.119 4.080 3.960 0.003 0.000 0.219 298 G C 1.472 176.372 174.900 -0.001 0.000 1.125 298 G CA 1.221 46.341 45.100 0.034 0.000 0.775 298 G HN 0.827 nan 8.290 nan 0.000 0.548 299 A N 0.289 123.099 122.820 -0.017 0.000 2.081 299 A HA 0.509 4.830 4.320 0.003 0.000 0.214 299 A C 1.718 179.246 177.584 -0.093 0.000 1.158 299 A CA 0.913 52.929 52.037 -0.035 0.000 0.724 299 A CB -0.329 18.674 19.000 0.005 0.000 0.826 299 A HN 0.508 nan 8.150 nan 0.000 0.463 300 G N -0.882 107.866 108.800 -0.088 0.000 2.651 300 G HA2 0.467 4.429 3.960 0.003 0.000 0.260 300 G HA3 0.467 4.429 3.960 0.003 0.000 0.260 300 G C -0.486 174.252 174.900 -0.271 0.000 1.216 300 G CA -0.094 44.962 45.100 -0.072 0.000 0.913 300 G HN 0.550 nan 8.290 nan 0.000 0.535 301 I N -0.883 119.516 120.570 -0.286 0.000 2.787 301 I HA 0.590 4.762 4.170 0.003 0.000 0.294 301 I C -0.761 175.186 176.117 -0.283 0.000 1.365 301 I CA -0.972 60.095 61.300 -0.389 0.000 1.029 301 I CB 2.004 39.861 38.000 -0.239 0.000 1.313 301 I HN 0.741 nan 8.210 nan 0.000 0.431 302 A N 5.642 128.292 122.820 -0.282 0.000 2.342 302 A HA 0.565 4.886 4.320 0.003 0.000 0.323 302 A C -0.230 177.288 177.584 -0.109 0.000 1.125 302 A CA -0.527 51.427 52.037 -0.139 0.000 0.785 302 A CB 1.627 20.607 19.000 -0.033 0.000 1.221 302 A HN 0.812 nan 8.150 nan 0.000 0.463 303 L N 2.086 123.258 121.223 -0.084 0.000 2.168 303 L HA 0.209 4.551 4.340 0.003 0.000 0.203 303 L C 0.788 177.659 176.870 0.002 0.000 1.078 303 L CA 1.800 56.632 54.840 -0.013 0.000 0.780 303 L CB -0.383 41.735 42.059 0.098 0.000 0.939 303 L HN 0.944 nan 8.230 nan 0.000 0.451 304 N N -3.436 115.252 118.700 -0.020 0.000 3.364 304 N HA 0.045 4.787 4.740 0.003 0.000 0.294 304 N C -0.765 174.750 175.510 0.008 0.000 1.562 304 N CA -0.343 52.713 53.050 0.010 0.000 0.862 304 N CB 0.100 38.623 38.487 0.060 0.000 1.691 304 N HN -0.232 nan 8.380 nan 0.000 0.572 305 D N -0.516 119.933 120.400 0.082 0.000 2.378 305 D HA -0.084 4.558 4.640 0.003 0.000 0.227 305 D C 0.936 177.299 176.300 0.105 0.000 1.012 305 D CA 1.109 55.151 54.000 0.069 0.000 0.905 305 D CB -0.291 40.554 40.800 0.076 0.000 0.895 305 D HN 0.544 nan 8.370 nan 0.000 0.532 306 H N -2.471 116.642 119.070 0.071 0.000 3.440 306 H HA 0.104 4.661 4.556 0.003 0.000 0.259 306 H C -0.498 174.958 175.328 0.214 0.000 1.120 306 H CA -0.410 55.697 56.048 0.098 0.000 1.191 306 H CB 0.118 29.926 29.762 0.077 0.000 1.537 306 H HN -0.088 nan 8.280 nan 0.000 0.547 307 F N 2.525 122.177 119.950 -0.497 0.000 2.496 307 F HA 0.574 5.103 4.527 0.002 0.000 0.341 307 F C -1.219 174.481 175.800 -0.166 0.000 1.134 307 F CA -1.384 56.414 58.000 -0.338 0.000 0.968 307 F CB 1.497 40.195 39.000 -0.502 0.000 1.205 307 F HN -0.048 nan 8.300 nan 0.000 0.436 308 V N 5.915 125.660 119.914 -0.282 0.000 3.114 308 V HA 0.546 4.667 4.120 0.003 0.000 0.308 308 V C -1.590 174.354 176.094 -0.251 0.000 1.168 308 V CA -0.846 61.318 62.300 -0.227 0.000 1.015 308 V CB 2.448 34.263 31.823 -0.013 0.000 1.050 308 V HN 0.673 nan 8.190 nan 0.000 0.433 309 K N 4.979 125.277 120.400 -0.169 0.000 2.425 309 K HA 0.614 4.936 4.320 0.003 0.000 0.259 309 K C -1.553 175.044 176.600 -0.004 0.000 0.978 309 K CA -0.562 55.647 56.287 -0.130 0.000 0.883 309 K CB 1.052 33.448 32.500 -0.173 0.000 1.110 309 K HN 0.681 nan 8.250 nan 0.000 0.436 310 L N 5.390 126.634 121.223 0.034 0.000 2.309 310 L HA 0.500 4.841 4.340 0.003 0.000 0.282 310 L C -0.274 176.567 176.870 -0.048 0.000 1.036 310 L CA -1.172 53.731 54.840 0.104 0.000 0.806 310 L CB 1.325 43.542 42.059 0.265 0.000 1.220 310 L HN 0.478 nan 8.230 nan 0.000 0.429 311 I N 1.967 122.415 120.570 -0.203 0.000 2.404 311 I HA 0.401 4.573 4.170 0.003 0.000 0.293 311 I C -0.051 175.845 176.117 -0.368 0.000 0.992 311 I CA -0.117 60.995 61.300 -0.313 0.000 1.149 311 I CB 1.639 39.426 38.000 -0.356 0.000 1.315 311 I HN 0.517 nan 8.210 nan 0.000 0.446 312 S N 5.622 121.120 115.700 -0.337 0.000 2.571 312 S HA 0.621 5.093 4.470 0.003 0.000 0.284 312 S C -1.483 172.937 174.600 -0.299 0.000 1.128 312 S CA -0.497 57.565 58.200 -0.230 0.000 0.970 312 S CB 0.862 64.035 63.200 -0.045 0.000 1.039 312 S HN 0.400 nan 8.310 nan 0.000 0.485 313 W N 3.777 124.936 121.300 -0.235 0.000 2.436 313 W HA 0.661 5.323 4.660 0.003 0.000 0.347 313 W C -0.574 175.869 176.519 -0.127 0.000 1.136 313 W CA -0.330 56.811 57.345 -0.341 0.000 1.286 313 W CB 0.812 29.589 29.460 -1.138 0.000 1.253 313 W HN 0.656 nan 8.180 nan 0.000 0.617 314 Y N -0.587 119.705 120.300 -0.014 0.000 2.424 314 Y HA 0.240 4.792 4.550 0.002 0.000 0.323 314 Y C -1.165 174.797 175.900 0.102 0.000 1.174 314 Y CA -2.335 55.789 58.100 0.040 0.000 1.060 314 Y CB 0.461 38.956 38.460 0.058 0.000 1.314 314 Y HN 0.380 nan 8.280 nan 0.000 0.439 315 D N 4.370 124.883 120.400 0.188 0.000 2.374 315 D HA 0.022 4.663 4.640 0.003 0.000 0.240 315 D C 0.716 177.112 176.300 0.160 0.000 1.229 315 D CA 0.173 54.260 54.000 0.145 0.000 0.895 315 D CB 0.516 41.476 40.800 0.267 0.000 1.046 315 D HN 0.840 nan 8.370 nan 0.000 0.498 316 N N 3.253 121.925 118.700 -0.047 0.000 2.430 316 N HA -0.194 4.548 4.740 0.003 0.000 0.186 316 N C 0.734 176.373 175.510 0.215 0.000 1.032 316 N CA 0.929 54.030 53.050 0.085 0.000 0.893 316 N CB 0.156 38.580 38.487 -0.105 0.000 0.957 316 N HN 0.572 nan 8.380 nan 0.000 0.442 317 E N -0.277 120.069 120.200 0.244 0.000 2.065 317 E HA 0.055 4.407 4.350 0.003 0.000 0.191 317 E C 1.338 178.111 176.600 0.287 0.000 0.960 317 E CA 0.260 56.836 56.400 0.292 0.000 0.824 317 E CB -0.191 29.753 29.700 0.407 0.000 0.793 317 E HN 0.124 nan 8.360 nan 0.000 0.459 318 F N 1.544 121.536 119.950 0.070 0.000 2.113 318 F HA -0.050 4.479 4.527 0.002 0.000 0.297 318 F C 2.297 178.133 175.800 0.060 0.000 1.103 318 F CA 1.614 59.599 58.000 -0.025 0.000 1.248 318 F CB -0.751 38.199 39.000 -0.083 0.000 0.999 318 F HN 0.052 nan 8.300 nan 0.000 0.475 319 G N -1.429 107.555 108.800 0.306 0.000 2.480 319 G HA2 -0.364 3.597 3.960 0.003 0.000 0.216 319 G HA3 -0.364 3.597 3.960 0.003 0.000 0.216 319 G C 1.630 176.627 174.900 0.162 0.000 1.200 319 G CA 1.016 46.256 45.100 0.232 0.000 0.782 319 G HN 0.393 nan 8.290 nan 0.000 0.554 320 Y N 1.948 122.319 120.300 0.119 0.000 2.114 320 Y HA -0.202 4.349 4.550 0.003 0.000 0.282 320 Y C 3.237 179.146 175.900 0.014 0.000 1.165 320 Y CA 1.937 60.085 58.100 0.080 0.000 1.148 320 Y CB -0.396 38.132 38.460 0.114 0.000 0.972 320 Y HN 0.231 nan 8.280 nan 0.000 0.504 321 S N 0.329 116.056 115.700 0.045 0.000 2.365 321 S HA -0.252 4.219 4.470 0.003 0.000 0.225 321 S C 1.667 176.151 174.600 -0.194 0.000 1.039 321 S CA 1.767 59.909 58.200 -0.096 0.000 1.033 321 S CB -0.553 62.548 63.200 -0.165 0.000 0.887 321 S HN 0.585 nan 8.310 nan 0.000 0.447 322 N N 0.711 119.293 118.700 -0.196 0.000 2.166 322 N HA -0.001 4.741 4.740 0.003 0.000 0.186 322 N C 1.775 177.181 175.510 -0.173 0.000 1.019 322 N CA 0.714 53.657 53.050 -0.178 0.000 0.856 322 N CB -0.071 38.331 38.487 -0.141 0.000 0.993 322 N HN 0.112 nan 8.380 nan 0.000 0.426 323 R N 0.370 120.750 120.500 -0.200 0.000 2.096 323 R HA 0.012 4.353 4.340 0.003 0.000 0.235 323 R C 1.964 178.099 176.300 -0.275 0.000 1.127 323 R CA 0.507 56.468 56.100 -0.231 0.000 0.968 323 R CB -1.099 29.052 30.300 -0.250 0.000 0.861 323 R HN 0.175 nan 8.270 nan 0.000 0.440 324 V N 0.607 120.312 119.914 -0.348 0.000 2.332 324 V HA -0.207 3.914 4.120 0.003 0.000 0.248 324 V C 2.533 178.521 176.094 -0.178 0.000 1.055 324 V CA 1.579 63.713 62.300 -0.276 0.000 1.038 324 V CB -0.458 31.221 31.823 -0.240 0.000 0.651 324 V HN 0.020 nan 8.190 nan 0.000 0.450 325 V N 0.077 119.897 119.914 -0.157 0.000 2.270 325 V HA -0.228 3.893 4.120 0.003 0.000 0.245 325 V C 2.307 178.334 176.094 -0.112 0.000 1.043 325 V CA 2.150 64.379 62.300 -0.119 0.000 1.014 325 V CB -0.728 31.027 31.823 -0.114 0.000 0.645 325 V HN 0.538 nan 8.190 nan 0.000 0.447 326 D N 0.033 120.356 120.400 -0.128 0.000 2.133 326 D HA -0.190 4.451 4.640 0.003 0.000 0.195 326 D C 1.956 178.183 176.300 -0.121 0.000 0.997 326 D CA 1.315 55.242 54.000 -0.122 0.000 0.840 326 D CB -0.352 40.358 40.800 -0.151 0.000 0.947 326 D HN 0.334 nan 8.370 nan 0.000 0.452 327 L N 0.269 121.399 121.223 -0.155 0.000 2.017 327 L HA -0.090 4.252 4.340 0.003 0.000 0.208 327 L C 2.254 179.031 176.870 -0.155 0.000 1.073 327 L CA 1.524 56.264 54.840 -0.166 0.000 0.745 327 L CB -0.475 41.467 42.059 -0.196 0.000 0.894 327 L HN -0.015 nan 8.230 nan 0.000 0.432 328 M N -1.200 118.324 119.600 -0.127 0.000 2.159 328 M HA -0.160 4.322 4.480 0.003 0.000 0.263 328 M C 2.260 178.577 176.300 0.028 0.000 1.063 328 M CA 1.601 56.872 55.300 -0.048 0.000 1.110 328 M CB -0.551 32.072 32.600 0.040 0.000 1.374 328 M HN 0.442 nan 8.290 nan 0.000 0.411 329 A N -0.533 122.280 122.820 -0.012 0.000 1.933 329 A HA -0.244 4.078 4.320 0.003 0.000 0.218 329 A C 1.813 179.406 177.584 0.014 0.000 1.175 329 A CA 2.185 54.219 52.037 -0.006 0.000 0.628 329 A CB -1.025 17.961 19.000 -0.022 0.000 0.814 329 A HN 0.577 nan 8.150 nan 0.000 0.444 330 H N -0.260 118.761 119.070 -0.082 0.000 2.326 330 H HA -0.043 4.514 4.556 0.003 0.000 0.301 330 H C 1.962 177.248 175.328 -0.071 0.000 1.081 330 H CA 2.240 58.253 56.048 -0.058 0.000 1.334 330 H CB -0.309 29.419 29.762 -0.056 0.000 1.385 330 H HN 0.434 nan 8.280 nan 0.000 0.504 331 M N -0.166 119.262 119.600 -0.287 0.000 2.080 331 M HA -0.159 4.323 4.480 0.003 0.000 0.260 331 M C 2.671 178.959 176.300 -0.021 0.000 1.068 331 M CA 1.625 56.703 55.300 -0.369 0.000 1.109 331 M CB -0.429 31.809 32.600 -0.602 0.000 1.342 331 M HN 0.455 nan 8.290 nan 0.000 0.405 332 A N 0.674 123.550 122.820 0.093 0.000 1.940 332 A HA -0.181 4.141 4.320 0.003 0.000 0.219 332 A C 2.273 179.852 177.584 -0.009 0.000 1.176 332 A CA 2.244 54.327 52.037 0.075 0.000 0.631 332 A CB -1.002 17.994 19.000 -0.007 0.000 0.814 332 A HN 0.620 nan 8.150 nan 0.000 0.446 333 S N -1.265 114.401 115.700 -0.057 0.000 2.547 333 S HA -0.009 4.463 4.470 0.003 0.000 0.235 333 S C 1.370 175.927 174.600 -0.070 0.000 0.980 333 S CA 1.040 59.203 58.200 -0.062 0.000 0.941 333 S CB -0.061 63.105 63.200 -0.057 0.000 0.763 333 S HN 0.446 nan 8.310 nan 0.000 0.532 334 K N 0.636 120.993 120.400 -0.071 0.000 2.353 334 K HA 0.304 4.625 4.320 0.003 0.000 0.195 334 K C 0.421 177.026 176.600 0.009 0.000 1.031 334 K CA 0.026 56.291 56.287 -0.036 0.000 1.079 334 K CB 0.066 32.562 32.500 -0.008 0.000 0.857 334 K HN 0.426 nan 8.250 nan 0.000 0.535 335 E N 0.000 120.218 120.200 0.029 0.000 2.725 335 E HA 0.000 4.352 4.350 0.003 0.000 0.291 335 E CA 0.000 56.421 56.400 0.036 0.000 0.976 335 E CB 0.000 29.721 29.700 0.035 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440