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 2p5x_1_A DATA FIRST_RESID 10 DATA SEQUENCE LLHKRVVLAS ASPRRQEILS NAGLRFEVVP SKFKEKLDKA SFATPYGYAM DATA SEQUENCE ETAKQKALEV ANRLYQKDLR APDVVIGADT IVTVGGLILE KPVDKQDAYR DATA SEQUENCE MLSRLSGREH SVFTGVAIVH CSSKDHQLDT RVSEFYEETK VKFSELSEEL DATA SEQUENCE LWEYVHSGEP MDKAGGYGIQ ALGGMLVESV HGDFLNVVGF PLNHFCKQLV DATA SEQUENCE KLYY 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.829 176.870 -0.068 0.000 1.165 10 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 10 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 11 L N 1.080 122.217 121.223 -0.143 0.000 1.997 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 11 L C 1.561 178.257 176.870 -0.290 0.000 1.074 11 L CA 2.496 57.180 54.840 -0.259 0.000 0.763 11 L CB -0.479 41.340 42.059 -0.400 0.000 0.890 11 L HN 0.349 nan 8.230 nan 0.000 0.434 12 H N -1.369 117.709 119.070 0.014 0.000 2.487 12 H HA 0.310 4.866 4.556 -0.000 0.000 0.290 12 H C -0.179 175.170 175.328 0.035 0.000 1.081 12 H CA -0.447 55.614 56.048 0.022 0.000 1.116 12 H CB 0.164 29.938 29.762 0.019 0.000 1.560 12 H HN 0.288 nan 8.280 nan 0.000 0.548 13 K N 1.250 121.718 120.400 0.114 0.000 2.095 13 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 13 K C 0.082 176.739 176.600 0.094 0.000 0.977 13 K CA -0.951 55.401 56.287 0.109 0.000 0.900 13 K CB 2.077 34.645 32.500 0.114 0.000 1.060 13 K HN 0.126 nan 8.250 nan 0.000 0.449 14 R N 2.094 122.647 120.500 0.088 0.000 2.242 14 R HA 0.162 4.502 4.340 -0.000 0.000 0.334 14 R C -1.072 175.275 176.300 0.079 0.000 1.071 14 R CA -0.272 55.875 56.100 0.078 0.000 0.922 14 R CB 0.278 30.619 30.300 0.070 0.000 1.023 14 R HN 0.278 nan 8.270 nan 0.000 0.458 15 V N 5.667 125.637 119.914 0.093 0.000 2.417 15 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 15 V C -0.261 175.905 176.094 0.120 0.000 1.024 15 V CA -0.810 61.553 62.300 0.104 0.000 0.861 15 V CB 1.794 33.703 31.823 0.144 0.000 0.985 15 V HN 0.468 nan 8.190 nan 0.000 0.436 16 V N 5.952 125.912 119.914 0.077 0.000 2.384 16 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 16 V C -0.316 175.786 176.094 0.013 0.000 1.020 16 V CA -0.571 61.771 62.300 0.070 0.000 0.850 16 V CB 1.628 33.480 31.823 0.049 0.000 0.987 16 V HN 0.685 nan 8.190 nan 0.000 0.436 17 L N 5.464 126.687 121.223 -0.000 0.000 2.261 17 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 17 L C 0.920 177.752 176.870 -0.063 0.000 1.059 17 L CA 0.100 54.852 54.840 -0.146 0.000 0.816 17 L CB 0.980 42.806 42.059 -0.387 0.000 1.191 17 L HN 0.718 nan 8.230 nan 0.000 0.431 18 A N 3.793 126.576 122.820 -0.061 0.000 3.033 18 A HA 0.516 4.836 4.320 -0.000 0.000 0.250 18 A C 0.354 177.920 177.584 -0.030 0.000 1.633 18 A CA 0.254 52.275 52.037 -0.027 0.000 1.290 18 A CB -0.655 18.333 19.000 -0.020 0.000 1.048 18 A HN 0.683 nan 8.150 nan 0.000 0.648 19 S N -0.819 114.857 115.700 -0.040 0.000 2.562 19 S HA 0.522 4.991 4.470 -0.000 0.000 0.274 19 S C 0.396 174.983 174.600 -0.022 0.000 1.160 19 S CA 0.202 58.379 58.200 -0.038 0.000 0.933 19 S CB 1.258 64.413 63.200 -0.074 0.000 1.100 19 S HN 1.024 nan 8.310 nan 0.000 0.468 20 A N 2.920 125.737 122.820 -0.004 0.000 2.238 20 A HA 0.333 4.652 4.320 -0.000 0.000 0.208 20 A C 1.169 178.754 177.584 0.002 0.000 1.177 20 A CA 0.488 52.529 52.037 0.007 0.000 0.804 20 A CB -0.414 18.593 19.000 0.012 0.000 0.823 20 A HN 1.048 nan 8.150 nan 0.000 0.482 21 S N 0.845 116.538 115.700 -0.013 0.000 2.509 21 S HA 0.214 4.684 4.470 -0.000 0.000 0.287 21 S C -1.311 173.284 174.600 -0.009 0.000 1.248 21 S CA -1.091 57.102 58.200 -0.011 0.000 1.089 21 S CB 0.612 63.803 63.200 -0.016 0.000 0.900 21 S HN 0.190 nan 8.310 nan 0.000 0.496 22 P HA -0.093 nan 4.420 nan 0.000 0.216 22 P C 1.259 178.566 177.300 0.012 0.000 1.150 22 P CA 1.195 64.304 63.100 0.016 0.000 0.837 22 P CB 0.125 31.836 31.700 0.018 0.000 0.786 23 R N -0.548 119.956 120.500 0.007 0.000 2.075 23 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 23 R C 2.489 178.783 176.300 -0.010 0.000 1.126 23 R CA 1.177 57.284 56.100 0.013 0.000 0.963 23 R CB -0.439 29.875 30.300 0.023 0.000 0.858 23 R HN 0.191 nan 8.270 nan 0.000 0.435 24 R N 0.810 121.284 120.500 -0.043 0.000 2.073 24 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 24 R C 2.387 178.532 176.300 -0.259 0.000 1.134 24 R CA 1.669 57.683 56.100 -0.143 0.000 0.952 24 R CB -0.289 29.909 30.300 -0.170 0.000 0.850 24 R HN 0.371 nan 8.270 nan 0.000 0.433 25 Q N 0.606 120.315 119.800 -0.151 0.000 2.030 25 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 25 Q C 2.032 178.088 176.000 0.093 0.000 0.986 25 Q CA 1.718 57.513 55.803 -0.013 0.000 0.843 25 Q CB -0.100 28.729 28.738 0.152 0.000 0.904 25 Q HN 0.439 nan 8.270 nan 0.000 0.420 26 E N 0.529 120.757 120.200 0.047 0.000 2.070 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 26 E C 1.998 178.618 176.600 0.033 0.000 1.004 26 E CA 1.201 57.632 56.400 0.052 0.000 0.805 26 E CB -0.190 29.535 29.700 0.041 0.000 0.744 26 E HN 0.360 nan 8.360 nan 0.000 0.451 27 I N 0.805 121.366 120.570 -0.015 0.000 2.179 27 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 27 I C 2.353 178.432 176.117 -0.063 0.000 1.088 27 I CA 1.093 62.379 61.300 -0.024 0.000 1.357 27 I CB -0.225 37.766 38.000 -0.015 0.000 1.051 27 I HN 0.121 nan 8.210 nan 0.000 0.409 28 L N -0.288 120.814 121.223 -0.203 0.000 2.056 28 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 28 L C 2.704 179.652 176.870 0.129 0.000 1.078 28 L CA 1.101 55.812 54.840 -0.214 0.000 0.749 28 L CB -0.522 41.108 42.059 -0.715 0.000 0.901 28 L HN 0.170 nan 8.230 nan 0.000 0.433 29 S N 0.142 116.006 115.700 0.274 0.000 2.359 29 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 29 S C 1.718 176.375 174.600 0.094 0.000 1.035 29 S CA 1.451 59.772 58.200 0.202 0.000 1.018 29 S CB -0.397 62.880 63.200 0.127 0.000 0.876 29 S HN 0.438 nan 8.310 nan 0.000 0.448 30 N N 1.943 120.687 118.700 0.073 0.000 2.272 30 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 30 N C 1.430 176.975 175.510 0.059 0.000 1.014 30 N CA 1.104 54.188 53.050 0.057 0.000 0.870 30 N CB -0.478 38.043 38.487 0.056 0.000 0.975 30 N HN 0.455 nan 8.380 nan 0.000 0.433 31 A N -0.343 122.517 122.820 0.067 0.000 2.235 31 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 31 A C 1.525 179.156 177.584 0.078 0.000 1.172 31 A CA 0.883 52.966 52.037 0.077 0.000 0.786 31 A CB -0.382 18.675 19.000 0.095 0.000 0.804 31 A HN 0.327 nan 8.150 nan 0.000 0.479 32 G N -1.776 107.068 108.800 0.073 0.000 2.157 32 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 32 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 32 G C 0.039 174.984 174.900 0.075 0.000 0.979 32 G CA 0.241 45.376 45.100 0.058 0.000 0.650 32 G HN 0.827 nan 8.290 nan 0.000 0.529 33 L N 1.413 122.717 121.223 0.135 0.000 2.349 33 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 33 L C 0.452 177.448 176.870 0.210 0.000 1.115 33 L CA -0.692 54.263 54.840 0.193 0.000 0.820 33 L CB 0.541 42.738 42.059 0.229 0.000 1.135 33 L HN 0.116 nan 8.230 nan 0.000 0.445 34 R N 5.930 126.502 120.500 0.120 0.000 2.294 34 R HA 0.549 4.889 4.340 -0.000 0.000 0.319 34 R C -1.246 175.101 176.300 0.077 0.000 0.984 34 R CA -0.291 55.793 56.100 -0.028 0.000 0.861 34 R CB 0.883 31.158 30.300 -0.041 0.000 1.104 34 R HN 0.652 nan 8.270 nan 0.000 0.451 35 F N -1.341 118.592 119.950 -0.028 0.000 2.654 35 F HA 0.441 4.968 4.527 -0.000 0.000 0.308 35 F C -0.432 175.351 175.800 -0.029 0.000 1.108 35 F CA -1.389 56.593 58.000 -0.032 0.000 0.957 35 F CB 1.261 40.223 39.000 -0.063 0.000 1.309 35 F HN 0.394 nan 8.300 nan 0.000 0.446 36 E N 1.433 121.730 120.200 0.163 0.000 2.204 36 E HA 0.635 4.984 4.350 -0.000 0.000 0.276 36 E C -1.644 175.072 176.600 0.193 0.000 0.974 36 E CA -1.053 55.407 56.400 0.099 0.000 0.815 36 E CB 2.362 32.092 29.700 0.050 0.000 1.119 36 E HN 0.551 nan 8.360 nan 0.000 0.393 37 V N 3.427 123.427 119.914 0.144 0.000 2.364 37 V HA 0.204 4.323 4.120 -0.000 0.000 0.272 37 V C -0.500 175.636 176.094 0.070 0.000 1.036 37 V CA -0.624 61.757 62.300 0.135 0.000 0.880 37 V CB 1.213 33.115 31.823 0.133 0.000 0.991 37 V HN 0.566 nan 8.190 nan 0.000 0.460 38 V N 7.820 127.766 119.914 0.054 0.000 2.380 38 V HA 0.317 4.437 4.120 -0.000 0.000 0.272 38 V C -2.436 173.676 176.094 0.029 0.000 1.011 38 V CA -1.747 60.577 62.300 0.039 0.000 0.826 38 V CB 1.552 33.399 31.823 0.040 0.000 1.040 38 V HN 0.692 nan 8.190 nan 0.000 0.441 39 P HA 0.101 nan 4.420 nan 0.000 0.267 39 P C 0.166 177.485 177.300 0.033 0.000 1.200 39 P CA 0.432 63.547 63.100 0.024 0.000 0.772 39 P CB 0.634 32.347 31.700 0.023 0.000 0.855 40 S N 1.354 117.078 115.700 0.040 0.000 2.580 40 S HA 0.127 4.597 4.470 -0.000 0.000 0.274 40 S C 0.863 175.507 174.600 0.074 0.000 1.329 40 S CA -0.337 57.903 58.200 0.066 0.000 1.036 40 S CB 0.054 63.306 63.200 0.088 0.000 0.919 40 S HN 0.272 nan 8.310 nan 0.000 0.515 41 K N 2.430 122.884 120.400 0.089 0.000 2.374 41 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 41 K C -0.223 176.436 176.600 0.098 0.000 1.023 41 K CA -0.172 56.159 56.287 0.073 0.000 1.103 41 K CB 0.073 32.607 32.500 0.057 0.000 0.848 41 K HN 0.631 nan 8.250 nan 0.000 0.528 42 F N 3.496 123.444 119.950 -0.002 0.000 2.519 42 F HA -0.096 4.431 4.527 -0.000 0.000 0.381 42 F C 1.216 177.013 175.800 -0.005 0.000 1.076 42 F CA 0.501 58.498 58.000 -0.005 0.000 1.095 42 F CB 0.352 39.344 39.000 -0.014 0.000 1.046 42 F HN -0.033 nan 8.300 nan 0.000 0.559 43 K N 3.419 123.528 120.400 -0.485 0.000 2.412 43 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 43 K C 0.299 176.615 176.600 -0.474 0.000 1.102 43 K CA -0.250 55.830 56.287 -0.345 0.000 1.027 43 K CB -0.053 32.343 32.500 -0.173 0.000 0.931 43 K HN 0.552 nan 8.250 nan 0.000 0.557 44 E N 2.620 122.318 120.200 -0.838 0.000 2.417 44 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 44 E C -0.924 175.364 176.600 -0.520 0.000 1.000 44 E CA 0.229 56.250 56.400 -0.632 0.000 0.919 44 E CB 0.616 29.963 29.700 -0.588 0.000 0.955 44 E HN 0.092 nan 8.360 nan 0.000 0.455 45 K N 4.909 125.214 120.400 -0.157 0.000 2.244 45 K HA 0.315 4.635 4.320 -0.000 0.000 0.260 45 K C -0.057 176.634 176.600 0.151 0.000 0.951 45 K CA -0.646 55.661 56.287 0.033 0.000 0.826 45 K CB 1.354 33.902 32.500 0.081 0.000 1.108 45 K HN 0.501 nan 8.250 nan 0.000 0.433 46 L N 0.915 122.307 121.223 0.282 0.000 2.476 46 L HA 0.078 4.418 4.340 -0.000 0.000 0.255 46 L C 0.741 177.853 176.870 0.403 0.000 1.218 46 L CA -0.308 54.754 54.840 0.370 0.000 0.819 46 L CB 0.142 42.480 42.059 0.464 0.000 1.119 46 L HN 0.511 nan 8.230 nan 0.000 0.485 47 D N 0.333 120.935 120.400 0.337 0.000 2.336 47 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 47 D C 0.768 177.239 176.300 0.284 0.000 1.213 47 D CA 0.015 54.140 54.000 0.209 0.000 0.870 47 D CB 0.951 41.809 40.800 0.098 0.000 1.076 47 D HN 0.361 nan 8.370 nan 0.000 0.483 48 K N 2.552 122.996 120.400 0.072 0.000 2.152 48 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 48 K C 1.668 178.291 176.600 0.039 0.000 1.048 48 K CA 1.298 57.498 56.287 -0.144 0.000 0.933 48 K CB 0.026 32.247 32.500 -0.465 0.000 0.721 48 K HN 0.420 nan 8.250 nan 0.000 0.447 49 A N 0.799 123.626 122.820 0.012 0.000 2.121 49 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 49 A C 1.938 179.506 177.584 -0.026 0.000 1.154 49 A CA 1.141 53.170 52.037 -0.014 0.000 0.679 49 A CB -0.181 18.802 19.000 -0.029 0.000 0.795 49 A HN 0.115 nan 8.150 nan 0.000 0.458 50 S N -1.065 114.616 115.700 -0.032 0.000 2.603 50 S HA 0.260 4.730 4.470 -0.000 0.000 0.220 50 S C -0.340 173.953 174.600 -0.511 0.000 0.967 50 S CA 0.134 58.168 58.200 -0.277 0.000 0.920 50 S CB -0.315 62.651 63.200 -0.391 0.000 0.773 50 S HN 0.440 nan 8.310 nan 0.000 0.529 51 F N -0.261 119.658 119.950 -0.052 0.000 2.482 51 F HA 0.542 5.068 4.527 -0.000 0.000 0.331 51 F C 0.997 176.717 175.800 -0.133 0.000 1.115 51 F CA -0.989 56.961 58.000 -0.083 0.000 0.955 51 F CB 1.120 40.085 39.000 -0.058 0.000 1.136 51 F HN -0.072 nan 8.300 nan 0.000 0.452 52 A N 1.416 124.233 122.820 -0.006 0.000 1.940 52 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 52 A C 1.032 178.524 177.584 -0.154 0.000 1.176 52 A CA 2.041 54.032 52.037 -0.077 0.000 0.631 52 A CB -0.814 18.135 19.000 -0.084 0.000 0.814 52 A HN 0.724 nan 8.150 nan 0.000 0.446 53 T N -5.608 108.780 114.554 -0.278 0.000 2.906 53 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 53 T C -2.122 172.253 174.700 -0.540 0.000 1.061 53 T CA -1.429 60.342 62.100 -0.549 0.000 1.000 53 T CB 2.329 70.446 68.868 -1.252 0.000 1.103 53 T HN -0.025 nan 8.240 nan 0.000 0.486 54 P HA -0.134 nan 4.420 nan 0.000 0.217 54 P C 1.354 178.323 177.300 -0.551 0.000 1.150 54 P CA 1.296 64.119 63.100 -0.461 0.000 0.832 54 P CB -0.306 31.133 31.700 -0.435 0.000 0.787 55 Y N -0.377 119.406 120.300 -0.863 0.000 2.293 55 Y HA 0.127 4.677 4.550 -0.000 0.000 0.291 55 Y C 2.595 178.206 175.900 -0.481 0.000 1.137 55 Y CA 0.899 58.535 58.100 -0.773 0.000 1.202 55 Y CB -2.195 35.519 38.460 -1.244 0.000 0.990 55 Y HN -0.145 nan 8.280 nan 0.000 0.537 56 G N 0.329 108.749 108.800 -0.634 0.000 2.469 56 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.219 56 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.219 56 G C 1.546 176.130 174.900 -0.527 0.000 1.150 56 G CA 1.251 46.151 45.100 -0.334 0.000 0.763 56 G HN 0.607 nan 8.290 nan 0.000 0.561 57 Y N 1.989 121.766 120.300 -0.872 0.000 2.145 57 Y HA 0.030 4.580 4.550 -0.000 0.000 0.286 57 Y C 2.896 178.404 175.900 -0.653 0.000 1.145 57 Y CA 1.526 58.889 58.100 -1.228 0.000 1.148 57 Y CB -0.495 37.514 38.460 -0.752 0.000 0.981 57 Y HN 0.247 nan 8.280 nan 0.000 0.507 58 A N 0.604 123.163 122.820 -0.436 0.000 1.902 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 58 A C 2.335 179.729 177.584 -0.316 0.000 1.181 58 A CA 2.107 53.946 52.037 -0.330 0.000 0.623 58 A CB -0.813 18.134 19.000 -0.089 0.000 0.818 58 A HN 0.610 nan 8.150 nan 0.000 0.443 59 M N -1.434 118.012 119.600 -0.256 0.000 2.086 59 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 59 M C 2.224 178.389 176.300 -0.225 0.000 1.067 59 M CA 1.973 57.158 55.300 -0.191 0.000 1.116 59 M CB -0.365 32.187 32.600 -0.079 0.000 1.348 59 M HN 0.493 nan 8.290 nan 0.000 0.407 60 E N 0.290 120.320 120.200 -0.284 0.000 2.077 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 60 E C 1.712 178.140 176.600 -0.287 0.000 0.989 60 E CA 2.002 58.271 56.400 -0.218 0.000 0.800 60 E CB -0.246 29.386 29.700 -0.112 0.000 0.746 60 E HN 0.359 nan 8.360 nan 0.000 0.452 61 T N 0.172 114.479 114.554 -0.411 0.000 2.708 61 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 61 T C 1.832 176.374 174.700 -0.262 0.000 1.037 61 T CA 1.646 63.541 62.100 -0.341 0.000 1.146 61 T CB -0.591 68.000 68.868 -0.461 0.000 0.865 61 T HN 0.360 nan 8.240 nan 0.000 0.435 62 A N 1.672 124.350 122.820 -0.237 0.000 1.908 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 62 A C 2.220 179.694 177.584 -0.183 0.000 1.181 62 A CA 2.127 54.056 52.037 -0.180 0.000 0.627 62 A CB -0.597 18.298 19.000 -0.174 0.000 0.818 62 A HN 0.528 nan 8.150 nan 0.000 0.445 63 K N -1.000 119.284 120.400 -0.194 0.000 2.026 63 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 63 K C 2.167 178.618 176.600 -0.247 0.000 1.048 63 K CA 1.640 57.825 56.287 -0.171 0.000 0.929 63 K CB -0.193 32.228 32.500 -0.131 0.000 0.713 63 K HN 0.378 nan 8.250 nan 0.000 0.439 64 Q N 0.964 120.520 119.800 -0.407 0.000 2.084 64 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 64 Q C 1.941 177.555 176.000 -0.644 0.000 0.978 64 Q CA 1.553 56.925 55.803 -0.718 0.000 0.844 64 Q CB -0.113 27.780 28.738 -1.409 0.000 0.898 64 Q HN 0.400 nan 8.270 nan 0.000 0.426 65 K N 0.318 120.460 120.400 -0.429 0.000 2.097 65 K HA -0.055 4.264 4.320 -0.000 0.000 0.206 65 K C 2.052 178.597 176.600 -0.092 0.000 1.049 65 K CA 1.192 57.395 56.287 -0.140 0.000 0.933 65 K CB -0.122 32.358 32.500 -0.034 0.000 0.717 65 K HN 0.133 nan 8.250 nan 0.000 0.442 66 A N 1.298 124.051 122.820 -0.110 0.000 1.929 66 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 66 A C 2.085 179.636 177.584 -0.055 0.000 1.176 66 A CA 0.955 52.954 52.037 -0.065 0.000 0.628 66 A CB -0.443 18.523 19.000 -0.058 0.000 0.816 66 A HN 0.129 nan 8.150 nan 0.000 0.444 67 L N -0.638 120.532 121.223 -0.089 0.000 2.156 67 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 67 L C 2.713 179.563 176.870 -0.034 0.000 1.095 67 L CA 1.335 56.136 54.840 -0.065 0.000 0.770 67 L CB -0.398 41.606 42.059 -0.092 0.000 0.914 67 L HN 0.488 nan 8.230 nan 0.000 0.439 68 E N 0.561 120.736 120.200 -0.041 0.000 2.051 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 68 E C 2.192 178.818 176.600 0.043 0.000 0.991 68 E CA 1.521 57.938 56.400 0.028 0.000 0.799 68 E CB 0.017 29.771 29.700 0.090 0.000 0.748 68 E HN 0.260 nan 8.360 nan 0.000 0.449 69 V N 1.607 121.539 119.914 0.030 0.000 2.295 69 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 69 V C 2.675 178.796 176.094 0.044 0.000 1.049 69 V CA 1.880 64.202 62.300 0.037 0.000 1.024 69 V CB -1.042 30.796 31.823 0.025 0.000 0.648 69 V HN 0.387 nan 8.190 nan 0.000 0.447 70 A N 0.545 123.385 122.820 0.032 0.000 1.873 70 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 70 A C 2.094 179.729 177.584 0.084 0.000 1.193 70 A CA 2.283 54.347 52.037 0.045 0.000 0.629 70 A CB -0.800 18.210 19.000 0.016 0.000 0.826 70 A HN 0.630 nan 8.150 nan 0.000 0.447 71 N N -0.731 118.014 118.700 0.074 0.000 2.120 71 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 71 N C 1.976 177.570 175.510 0.140 0.000 1.024 71 N CA 1.576 54.697 53.050 0.117 0.000 0.852 71 N CB -0.385 38.150 38.487 0.080 0.000 1.003 71 N HN 0.639 nan 8.380 nan 0.000 0.424 72 R N 1.259 121.816 120.500 0.094 0.000 2.073 72 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 72 R C 2.355 178.698 176.300 0.071 0.000 1.134 72 R CA 0.860 57.005 56.100 0.075 0.000 0.952 72 R CB -0.250 30.086 30.300 0.060 0.000 0.850 72 R HN 0.131 nan 8.270 nan 0.000 0.433 73 L N -0.427 120.845 121.223 0.082 0.000 2.017 73 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 73 L C 2.481 179.402 176.870 0.086 0.000 1.073 73 L CA 1.634 56.518 54.840 0.074 0.000 0.745 73 L CB -0.753 41.352 42.059 0.078 0.000 0.894 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 Y N 0.693 121.007 120.300 0.023 0.000 2.145 74 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 74 Y C 2.807 178.723 175.900 0.027 0.000 1.145 74 Y CA 1.537 59.652 58.100 0.025 0.000 1.148 74 Y CB -0.211 38.264 38.460 0.026 0.000 0.981 74 Y HN 0.144 nan 8.280 nan 0.000 0.507 75 Q N 0.825 120.615 119.800 -0.017 0.000 2.181 75 Q HA -0.242 4.098 4.340 -0.000 0.000 0.205 75 Q C 2.222 178.139 176.000 -0.140 0.000 0.980 75 Q CA 1.960 57.700 55.803 -0.105 0.000 0.862 75 Q CB -0.393 28.362 28.738 0.028 0.000 0.905 75 Q HN 0.577 nan 8.270 nan 0.000 0.429 76 K N 0.788 121.139 120.400 -0.083 0.000 1.984 76 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 76 K C 0.855 177.403 176.600 -0.088 0.000 1.046 76 K CA 1.770 58.020 56.287 -0.061 0.000 0.934 76 K CB 0.164 32.651 32.500 -0.021 0.000 0.717 76 K HN 0.181 nan 8.250 nan 0.000 0.438 77 D N -0.518 119.821 120.400 -0.102 0.000 2.513 77 D HA 0.036 4.676 4.640 -0.000 0.000 0.222 77 D C 0.339 176.557 176.300 -0.135 0.000 1.210 77 D CA -0.205 53.741 54.000 -0.089 0.000 0.825 77 D CB -0.095 40.682 40.800 -0.039 0.000 1.037 77 D HN 0.332 nan 8.370 nan 0.000 0.506 78 L N -0.990 120.053 121.223 -0.300 0.000 4.040 78 L HA -0.262 4.078 4.340 -0.000 0.000 0.410 78 L C 0.061 176.865 176.870 -0.109 0.000 1.187 78 L CA 0.369 54.951 54.840 -0.429 0.000 0.956 78 L CB -1.536 40.385 42.059 -0.230 0.000 2.022 78 L HN 0.166 nan 8.230 nan 0.000 0.897 79 R N 0.871 121.374 120.500 0.005 0.000 2.343 79 R HA 0.680 5.020 4.340 -0.000 0.000 0.320 79 R C 0.337 176.804 176.300 0.279 0.000 0.956 79 R CA 0.265 56.448 56.100 0.138 0.000 0.836 79 R CB 1.383 31.725 30.300 0.070 0.000 1.151 79 R HN 0.209 nan 8.270 nan 0.000 0.450 80 A N 6.691 129.685 122.820 0.291 0.000 2.396 80 A HA 0.311 4.631 4.320 -0.000 0.000 0.279 80 A C -2.080 175.574 177.584 0.117 0.000 1.165 80 A CA -1.272 50.878 52.037 0.189 0.000 0.824 80 A CB -0.126 18.914 19.000 0.067 0.000 1.100 80 A HN 0.502 nan 8.150 nan 0.000 0.516 81 P HA 0.123 nan 4.420 nan 0.000 0.276 81 P C -0.080 177.255 177.300 0.058 0.000 1.230 81 P CA -0.270 62.875 63.100 0.075 0.000 0.776 81 P CB 0.912 32.652 31.700 0.066 0.000 0.888 82 D N 0.942 121.381 120.400 0.064 0.000 2.104 82 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 82 D C 0.511 176.822 176.300 0.018 0.000 0.994 82 D CA 1.655 55.699 54.000 0.073 0.000 0.830 82 D CB 0.085 40.945 40.800 0.100 0.000 0.959 82 D HN 0.159 nan 8.370 nan 0.000 0.452 83 V N 0.564 120.463 119.914 -0.025 0.000 2.733 83 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 83 V C -0.481 175.586 176.094 -0.045 0.000 1.084 83 V CA -0.814 61.404 62.300 -0.136 0.000 0.905 83 V CB 2.934 34.670 31.823 -0.144 0.000 1.010 83 V HN -0.246 nan 8.190 nan 0.000 0.424 84 V N 5.675 125.559 119.914 -0.051 0.000 2.444 84 V HA 0.558 4.677 4.120 -0.000 0.000 0.294 84 V C -0.398 175.691 176.094 -0.009 0.000 1.022 84 V CA -0.437 61.853 62.300 -0.016 0.000 0.850 84 V CB 1.871 33.689 31.823 -0.008 0.000 0.992 84 V HN 0.720 nan 8.190 nan 0.000 0.426 85 I N 4.031 124.594 120.570 -0.012 0.000 2.321 85 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 85 I C 0.831 176.926 176.117 -0.036 0.000 0.998 85 I CA -0.000 61.300 61.300 0.001 0.000 1.227 85 I CB 1.601 39.574 38.000 -0.046 0.000 1.368 85 I HN 0.724 nan 8.210 nan 0.000 0.466 86 G N 4.249 113.035 108.800 -0.024 0.000 2.454 86 G HA2 0.860 4.820 3.960 -0.000 0.000 0.329 86 G HA3 0.860 4.820 3.960 -0.000 0.000 0.329 86 G C -1.377 173.494 174.900 -0.047 0.000 1.177 86 G CA -0.602 44.468 45.100 -0.049 0.000 0.951 86 G HN 0.781 nan 8.290 nan 0.000 0.485 87 A N 0.482 123.274 122.820 -0.048 0.000 2.549 87 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 87 A C -1.823 175.725 177.584 -0.060 0.000 1.061 87 A CA -0.582 51.424 52.037 -0.052 0.000 0.690 87 A CB 2.394 21.433 19.000 0.066 0.000 1.287 87 A HN 0.718 nan 8.150 nan 0.000 0.402 88 D N 0.287 120.639 120.400 -0.080 0.000 2.890 88 D HA 0.559 5.199 4.640 -0.000 0.000 0.233 88 D C -1.037 175.250 176.300 -0.021 0.000 1.306 88 D CA 0.182 54.145 54.000 -0.061 0.000 0.929 88 D CB 1.571 42.297 40.800 -0.122 0.000 1.512 88 D HN 0.363 nan 8.370 nan 0.000 0.568 89 T N 4.341 118.905 114.554 0.018 0.000 2.771 89 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 89 T C 0.105 174.861 174.700 0.092 0.000 0.982 89 T CA -0.555 61.581 62.100 0.059 0.000 0.978 89 T CB 0.428 69.319 68.868 0.039 0.000 0.930 89 T HN 0.419 nan 8.240 nan 0.000 0.447 90 I N -0.377 120.289 120.570 0.159 0.000 3.002 90 I HA 0.896 5.066 4.170 -0.000 0.000 0.310 90 I C -1.115 175.132 176.117 0.218 0.000 1.087 90 I CA -1.424 59.985 61.300 0.181 0.000 1.017 90 I CB 1.946 40.081 38.000 0.224 0.000 1.226 90 I HN 0.218 nan 8.210 nan 0.000 0.443 91 V N 1.626 121.645 119.914 0.175 0.000 2.628 91 V HA 0.637 4.756 4.120 -0.000 0.000 0.306 91 V C -0.005 176.190 176.094 0.168 0.000 1.045 91 V CA -0.193 62.215 62.300 0.180 0.000 0.905 91 V CB 2.100 33.964 31.823 0.068 0.000 0.997 91 V HN 0.984 nan 8.190 nan 0.000 0.436 92 T N 1.548 116.236 114.554 0.224 0.000 2.861 92 T HA 0.798 5.148 4.350 -0.000 0.000 0.287 92 T C -1.100 173.672 174.700 0.121 0.000 1.003 92 T CA -0.798 61.404 62.100 0.168 0.000 0.977 92 T CB 1.721 70.745 68.868 0.259 0.000 0.996 92 T HN 0.624 nan 8.240 nan 0.000 0.448 93 V N 2.350 122.290 119.914 0.044 0.000 2.851 93 V HA 0.675 4.795 4.120 -0.000 0.000 0.307 93 V C 0.815 176.909 176.094 0.000 0.000 1.129 93 V CA 0.437 62.746 62.300 0.016 0.000 0.932 93 V CB 1.225 33.009 31.823 -0.064 0.000 1.024 93 V HN 1.724 nan 8.190 nan 0.000 0.426 94 G N 4.308 113.112 108.800 0.007 0.000 2.416 94 G HA2 0.026 3.986 3.960 -0.000 0.000 0.301 94 G HA3 0.026 3.986 3.960 -0.000 0.000 0.301 94 G C 1.454 176.355 174.900 0.002 0.000 0.985 94 G CA 1.402 46.503 45.100 0.001 0.000 0.934 94 G HN 2.667 nan 8.290 nan 0.000 0.513 95 G N -2.361 106.448 108.800 0.016 0.000 2.179 95 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.260 95 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.260 95 G C 0.434 175.324 174.900 -0.017 0.000 0.977 95 G CA 0.753 45.855 45.100 0.004 0.000 0.641 95 G HN 1.800 nan 8.290 nan 0.000 0.533 96 L N 1.325 122.537 121.223 -0.018 0.000 2.307 96 L HA 0.777 5.116 4.340 -0.000 0.000 0.282 96 L C 0.330 177.180 176.870 -0.033 0.000 1.051 96 L CA -1.105 53.713 54.840 -0.037 0.000 0.804 96 L CB 1.022 43.058 42.059 -0.039 0.000 1.197 96 L HN 0.152 nan 8.230 nan 0.000 0.431 97 I N 5.812 126.343 120.570 -0.064 0.000 2.342 97 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 97 I C -0.583 175.512 176.117 -0.038 0.000 1.010 97 I CA -0.192 61.074 61.300 -0.056 0.000 1.308 97 I CB 0.774 38.676 38.000 -0.163 0.000 1.400 97 I HN 0.449 nan 8.210 nan 0.000 0.488 98 L N 7.050 128.272 121.223 -0.002 0.000 2.341 98 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 98 L C -0.001 176.890 176.870 0.035 0.000 1.005 98 L CA -0.508 54.331 54.840 -0.001 0.000 0.818 98 L CB 1.649 43.691 42.059 -0.028 0.000 1.259 98 L HN 0.649 nan 8.230 nan 0.000 0.418 99 E N 1.842 122.064 120.200 0.037 0.000 2.875 99 E HA 0.424 4.774 4.350 -0.000 0.000 0.208 99 E C -0.804 175.818 176.600 0.037 0.000 0.712 99 E CA -1.045 55.388 56.400 0.055 0.000 1.321 99 E CB 0.921 30.667 29.700 0.078 0.000 1.796 99 E HN 0.390 nan 8.360 nan 0.000 0.410 100 K N 1.983 122.403 120.400 0.034 0.000 2.270 100 K HA 0.243 4.562 4.320 -0.000 0.000 0.276 100 K C -2.358 174.256 176.600 0.024 0.000 1.023 100 K CA -1.616 54.685 56.287 0.024 0.000 0.955 100 K CB 0.251 32.763 32.500 0.020 0.000 0.975 100 K HN 0.171 nan 8.250 nan 0.000 0.471 101 P HA -0.076 nan 4.420 nan 0.000 0.268 101 P C 0.882 178.196 177.300 0.023 0.000 1.204 101 P CA -0.245 62.869 63.100 0.024 0.000 0.768 101 P CB 0.633 32.347 31.700 0.024 0.000 0.842 102 V N -0.039 119.890 119.914 0.025 0.000 2.453 102 V HA -0.038 4.082 4.120 -0.000 0.000 0.247 102 V C 0.404 176.516 176.094 0.030 0.000 1.048 102 V CA 1.692 64.007 62.300 0.025 0.000 1.049 102 V CB -1.248 30.589 31.823 0.025 0.000 0.672 102 V HN 0.596 nan 8.190 nan 0.000 0.457 103 D N -2.826 117.597 120.400 0.038 0.000 2.677 103 D HA 0.342 4.982 4.640 -0.000 0.000 0.298 103 D C 0.303 176.637 176.300 0.058 0.000 1.250 103 D CA -0.784 53.246 54.000 0.049 0.000 0.888 103 D CB 1.266 42.100 40.800 0.057 0.000 1.397 103 D HN -0.198 nan 8.370 nan 0.000 0.461 104 K N -1.017 119.432 120.400 0.081 0.000 2.103 104 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 104 K C 1.752 178.407 176.600 0.092 0.000 1.048 104 K CA 1.767 58.109 56.287 0.093 0.000 0.930 104 K CB -0.090 32.515 32.500 0.176 0.000 0.716 104 K HN 0.308 nan 8.250 nan 0.000 0.444 105 Q N 0.298 120.183 119.800 0.142 0.000 2.123 105 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 105 Q C 1.668 177.736 176.000 0.114 0.000 0.966 105 Q CA 1.458 57.358 55.803 0.162 0.000 0.845 105 Q CB -0.253 28.584 28.738 0.165 0.000 0.907 105 Q HN 0.256 nan 8.270 nan 0.000 0.439 106 D N 0.166 120.612 120.400 0.077 0.000 2.104 106 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 106 D C 1.703 178.022 176.300 0.031 0.000 0.994 106 D CA 1.509 55.541 54.000 0.052 0.000 0.830 106 D CB -0.200 40.624 40.800 0.039 0.000 0.959 106 D HN 0.220 nan 8.370 nan 0.000 0.452 107 A N -0.489 122.343 122.820 0.019 0.000 1.892 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 107 A C 2.342 179.892 177.584 -0.056 0.000 1.188 107 A CA 1.842 53.876 52.037 -0.006 0.000 0.631 107 A CB -1.387 17.604 19.000 -0.015 0.000 0.822 107 A HN 0.531 nan 8.150 nan 0.000 0.447 108 Y N 0.466 120.619 120.300 -0.245 0.000 2.181 108 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 108 Y C 2.529 178.319 175.900 -0.184 0.000 1.146 108 Y CA 2.099 59.974 58.100 -0.374 0.000 1.164 108 Y CB -0.231 37.823 38.460 -0.677 0.000 0.982 108 Y HN 0.245 nan 8.280 nan 0.000 0.515 109 R N -0.366 120.130 120.500 -0.006 0.000 2.081 109 R HA -0.191 4.148 4.340 -0.000 0.000 0.235 109 R C 2.365 178.587 176.300 -0.129 0.000 1.131 109 R CA 1.985 58.062 56.100 -0.038 0.000 0.960 109 R CB -0.429 29.905 30.300 0.056 0.000 0.856 109 R HN 0.445 nan 8.270 nan 0.000 0.436 110 M N 0.456 119.996 119.600 -0.099 0.000 2.086 110 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 110 M C 2.263 178.471 176.300 -0.153 0.000 1.067 110 M CA 1.724 56.964 55.300 -0.101 0.000 1.116 110 M CB -0.262 32.313 32.600 -0.043 0.000 1.348 110 M HN 0.119 nan 8.290 nan 0.000 0.407 111 L N -0.939 120.194 121.223 -0.149 0.000 2.093 111 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 111 L C 2.534 179.290 176.870 -0.189 0.000 1.085 111 L CA 0.880 55.663 54.840 -0.096 0.000 0.755 111 L CB -0.660 41.376 42.059 -0.037 0.000 0.904 111 L HN 0.237 nan 8.230 nan 0.000 0.435 112 S N -0.282 115.195 115.700 -0.371 0.000 2.370 112 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 112 S C 2.058 176.548 174.600 -0.184 0.000 1.033 112 S CA 1.434 59.437 58.200 -0.329 0.000 1.011 112 S CB -0.300 62.647 63.200 -0.422 0.000 0.852 112 S HN 0.290 nan 8.310 nan 0.000 0.457 113 R N 1.115 121.508 120.500 -0.179 0.000 2.091 113 R HA 0.052 4.391 4.340 -0.000 0.000 0.238 113 R C 1.952 178.140 176.300 -0.188 0.000 1.136 113 R CA 1.226 57.237 56.100 -0.148 0.000 0.959 113 R CB -0.420 29.796 30.300 -0.140 0.000 0.856 113 R HN 0.386 nan 8.270 nan 0.000 0.437 114 L N -0.062 120.990 121.223 -0.284 0.000 2.341 114 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 114 L C 0.994 177.690 176.870 -0.290 0.000 1.115 114 L CA 0.028 54.570 54.840 -0.497 0.000 0.820 114 L CB -0.262 41.156 42.059 -1.068 0.000 0.944 114 L HN 0.111 nan 8.230 nan 0.000 0.452 115 S N 0.453 116.126 115.700 -0.045 0.000 2.563 115 S HA 0.166 4.635 4.470 -0.000 0.000 0.294 115 S C 1.346 175.977 174.600 0.052 0.000 1.279 115 S CA 0.510 58.775 58.200 0.108 0.000 1.069 115 S CB 0.306 63.521 63.200 0.026 0.000 0.828 115 S HN 0.633 nan 8.310 nan 0.000 0.497 116 G N 4.412 113.272 108.800 0.100 0.000 2.166 116 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 116 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 116 G C 0.113 175.033 174.900 0.034 0.000 0.986 116 G CA 0.719 45.851 45.100 0.054 0.000 0.683 116 G HN 0.830 nan 8.290 nan 0.000 0.527 117 R N -0.490 120.028 120.500 0.030 0.000 2.888 117 R HA 0.603 4.943 4.340 -0.000 0.000 0.266 117 R C -0.437 175.863 176.300 0.001 0.000 1.020 117 R CA -0.908 55.189 56.100 -0.004 0.000 0.963 117 R CB 1.548 31.824 30.300 -0.040 0.000 1.197 117 R HN 0.268 nan 8.270 nan 0.000 0.481 118 E N 2.470 122.659 120.200 -0.018 0.000 2.249 118 E HA 0.111 4.461 4.350 -0.000 0.000 0.280 118 E C -0.859 175.718 176.600 -0.039 0.000 1.016 118 E CA -0.459 55.907 56.400 -0.056 0.000 0.830 118 E CB 0.672 30.333 29.700 -0.065 0.000 1.081 118 E HN 0.574 nan 8.360 nan 0.000 0.395 119 H N 0.352 119.360 119.070 -0.103 0.000 2.864 119 H HA 0.535 5.091 4.556 -0.000 0.000 0.354 119 H C -1.080 174.211 175.328 -0.062 0.000 1.208 119 H CA -1.096 54.895 56.048 -0.094 0.000 1.191 119 H CB 1.315 30.979 29.762 -0.164 0.000 1.889 119 H HN 0.250 nan 8.280 nan 0.000 0.574 120 S N 0.411 116.144 115.700 0.055 0.000 2.549 120 S HA 0.453 4.923 4.470 -0.000 0.000 0.297 120 S C -0.358 174.230 174.600 -0.020 0.000 1.115 120 S CA -0.772 57.349 58.200 -0.133 0.000 1.059 120 S CB 1.700 64.730 63.200 -0.283 0.000 1.046 120 S HN 0.424 nan 8.310 nan 0.000 0.506 121 V N 3.335 123.154 119.914 -0.157 0.000 2.417 121 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 121 V C -1.208 174.763 176.094 -0.204 0.000 1.024 121 V CA -0.539 61.753 62.300 -0.013 0.000 0.861 121 V CB 0.696 32.575 31.823 0.093 0.000 0.985 121 V HN 0.763 nan 8.190 nan 0.000 0.436 122 F N 1.707 121.734 119.950 0.129 0.000 2.482 122 F HA 0.573 5.100 4.527 -0.000 0.000 0.331 122 F C 0.610 176.454 175.800 0.074 0.000 1.115 122 F CA -0.466 57.613 58.000 0.131 0.000 0.955 122 F CB 2.222 41.310 39.000 0.147 0.000 1.136 122 F HN 0.316 nan 8.300 nan 0.000 0.452 123 T N 2.464 117.139 114.554 0.203 0.000 2.772 123 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 123 T C 0.280 174.976 174.700 -0.006 0.000 0.994 123 T CA -0.764 61.366 62.100 0.050 0.000 0.951 123 T CB 1.070 69.897 68.868 -0.068 0.000 0.933 123 T HN 0.810 nan 8.240 nan 0.000 0.447 124 G N 1.974 110.745 108.800 -0.048 0.000 2.372 124 G HA2 0.559 4.518 3.960 -0.000 0.000 0.283 124 G HA3 0.559 4.518 3.960 -0.000 0.000 0.283 124 G C -0.754 173.946 174.900 -0.332 0.000 1.177 124 G CA -0.356 44.654 45.100 -0.150 0.000 0.842 124 G HN 0.646 nan 8.290 nan 0.000 0.503 125 V N 0.940 120.497 119.914 -0.596 0.000 2.656 125 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 125 V C 0.121 175.960 176.094 -0.426 0.000 1.051 125 V CA -0.883 61.037 62.300 -0.633 0.000 0.893 125 V CB 1.719 32.868 31.823 -1.124 0.000 0.999 125 V HN 1.117 nan 8.190 nan 0.000 0.426 126 A N 5.493 128.206 122.820 -0.178 0.000 2.304 126 A HA 0.859 5.179 4.320 -0.000 0.000 0.314 126 A C -0.724 176.891 177.584 0.051 0.000 1.187 126 A CA -0.471 51.533 52.037 -0.054 0.000 0.810 126 A CB 0.597 19.556 19.000 -0.069 0.000 1.183 126 A HN 0.778 nan 8.150 nan 0.000 0.487 127 I N 3.353 124.009 120.570 0.143 0.000 2.307 127 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 127 I C -0.685 175.489 176.117 0.095 0.000 1.021 127 I CA -0.639 60.766 61.300 0.175 0.000 1.224 127 I CB 1.523 39.697 38.000 0.291 0.000 1.376 127 I HN 0.275 nan 8.210 nan 0.000 0.470 128 V N 5.958 125.880 119.914 0.014 0.000 2.328 128 V HA 0.238 4.357 4.120 -0.000 0.000 0.278 128 V C -0.284 175.767 176.094 -0.071 0.000 1.021 128 V CA -0.671 61.633 62.300 0.005 0.000 0.838 128 V CB 0.747 32.566 31.823 -0.006 0.000 0.999 128 V HN 0.574 nan 8.190 nan 0.000 0.447 129 H N 2.828 121.915 119.070 0.028 0.000 2.620 129 H HA 0.528 5.084 4.556 -0.000 0.000 0.313 129 H C -0.231 175.095 175.328 -0.003 0.000 1.075 129 H CA 0.002 56.062 56.048 0.019 0.000 1.397 129 H CB 0.850 30.605 29.762 -0.011 0.000 1.446 129 H HN 0.745 nan 8.280 nan 0.000 0.493 130 C N 2.747 122.096 119.300 0.081 0.000 2.507 130 C HA 0.776 5.235 4.460 -0.000 0.000 0.319 130 C C -0.333 174.667 174.990 0.017 0.000 1.208 130 C CA -0.921 58.111 59.018 0.022 0.000 1.619 130 C CB 0.630 28.366 27.740 -0.006 0.000 2.230 130 C HN 0.946 nan 8.230 nan 0.000 0.492 131 S N 0.446 116.127 115.700 -0.032 0.000 2.588 131 S HA 0.747 5.217 4.470 -0.000 0.000 0.275 131 S C -0.956 173.575 174.600 -0.115 0.000 1.130 131 S CA -0.481 57.695 58.200 -0.041 0.000 0.855 131 S CB 1.604 64.793 63.200 -0.019 0.000 1.116 131 S HN 0.951 nan 8.310 nan 0.000 0.472 132 S N 0.918 116.561 115.700 -0.094 0.000 2.442 132 S HA 0.644 5.114 4.470 -0.000 0.000 0.297 132 S C -0.727 173.821 174.600 -0.086 0.000 1.131 132 S CA -0.679 57.433 58.200 -0.147 0.000 1.092 132 S CB -0.041 63.144 63.200 -0.026 0.000 0.998 132 S HN 0.910 nan 8.310 nan 0.000 0.478 133 K N 3.180 123.516 120.400 -0.107 0.000 2.498 133 K HA 0.373 4.693 4.320 -0.000 0.000 0.254 133 K C -1.252 175.281 176.600 -0.111 0.000 0.933 133 K CA -0.637 55.593 56.287 -0.096 0.000 0.806 133 K CB 1.114 33.571 32.500 -0.072 0.000 1.301 133 K HN 0.503 nan 8.250 nan 0.000 0.432 134 D N 3.821 124.112 120.400 -0.182 0.000 2.689 134 D HA -0.175 4.464 4.640 -0.000 0.000 0.237 134 D C -0.514 175.721 176.300 -0.109 0.000 1.148 134 D CA 1.531 55.398 54.000 -0.221 0.000 0.656 134 D CB -1.063 39.702 40.800 -0.059 0.000 1.050 134 D HN 0.916 nan 8.370 nan 0.000 0.426 135 H N -2.879 116.236 119.070 0.074 0.000 2.992 135 H HA -0.212 4.343 4.556 -0.000 0.000 0.266 135 H C 0.783 176.201 175.328 0.149 0.000 1.200 135 H CA 1.650 57.777 56.048 0.132 0.000 1.135 135 H CB -1.732 28.085 29.762 0.091 0.000 1.282 135 H HN 0.720 nan 8.280 nan 0.000 0.351 136 Q N -0.663 119.192 119.800 0.091 0.000 2.501 136 Q HA 0.583 4.923 4.340 -0.000 0.000 0.288 136 Q C -0.992 174.797 176.000 -0.351 0.000 1.051 136 Q CA -1.318 54.457 55.803 -0.046 0.000 0.788 136 Q CB 2.363 31.099 28.738 -0.004 0.000 1.469 136 Q HN 0.063 nan 8.270 nan 0.000 0.416 137 L N 2.179 123.106 121.223 -0.494 0.000 2.278 137 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 137 L C -1.185 175.546 176.870 -0.232 0.000 1.072 137 L CA 0.253 54.775 54.840 -0.531 0.000 0.819 137 L CB 0.599 42.343 42.059 -0.526 0.000 1.176 137 L HN 0.526 nan 8.230 nan 0.000 0.435 138 D N 2.878 123.172 120.400 -0.177 0.000 2.264 138 D HA 0.402 5.041 4.640 -0.000 0.000 0.250 138 D C -0.145 176.111 176.300 -0.072 0.000 1.113 138 D CA 0.131 54.073 54.000 -0.098 0.000 0.871 138 D CB 1.335 42.090 40.800 -0.074 0.000 1.167 138 D HN 0.618 nan 8.370 nan 0.000 0.447 139 T N -0.152 114.374 114.554 -0.047 0.000 2.829 139 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 139 T C 0.003 174.702 174.700 -0.002 0.000 0.999 139 T CA -1.130 60.958 62.100 -0.020 0.000 0.983 139 T CB 1.593 70.447 68.868 -0.024 0.000 0.968 139 T HN 0.199 nan 8.240 nan 0.000 0.446 140 R N 1.865 122.382 120.500 0.028 0.000 2.409 140 R HA 0.635 4.974 4.340 -0.000 0.000 0.313 140 R C -1.229 175.111 176.300 0.066 0.000 0.953 140 R CA -0.910 55.210 56.100 0.033 0.000 0.849 140 R CB 2.152 32.464 30.300 0.021 0.000 1.171 140 R HN 0.489 nan 8.270 nan 0.000 0.458 141 V N 1.824 121.766 119.914 0.046 0.000 2.398 141 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 141 V C -0.030 176.108 176.094 0.073 0.000 1.026 141 V CA -0.529 61.804 62.300 0.055 0.000 0.868 141 V CB 1.686 33.522 31.823 0.021 0.000 0.982 141 V HN 0.738 nan 8.190 nan 0.000 0.443 142 S N 4.085 119.852 115.700 0.113 0.000 2.478 142 S HA 0.586 5.056 4.470 -0.000 0.000 0.312 142 S C -0.703 173.996 174.600 0.165 0.000 1.094 142 S CA -0.600 57.683 58.200 0.137 0.000 1.081 142 S CB 0.932 64.230 63.200 0.164 0.000 1.007 142 S HN 0.822 nan 8.310 nan 0.000 0.475 143 E N 3.059 123.354 120.200 0.159 0.000 2.222 143 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 143 E C -1.076 175.662 176.600 0.229 0.000 0.884 143 E CA -0.672 55.800 56.400 0.120 0.000 0.764 143 E CB 1.674 31.415 29.700 0.068 0.000 1.169 143 E HN 0.609 nan 8.360 nan 0.000 0.413 144 F N 0.714 120.661 119.950 -0.005 0.000 2.711 144 F HA 0.686 5.213 4.527 -0.000 0.000 0.313 144 F C -1.655 174.111 175.800 -0.057 0.000 1.141 144 F CA -1.122 56.829 58.000 -0.083 0.000 0.941 144 F CB 0.970 39.775 39.000 -0.324 0.000 1.349 144 F HN 0.449 nan 8.300 nan 0.000 0.464 145 Y N -0.642 119.613 120.300 -0.075 0.000 2.644 145 Y HA 0.847 5.397 4.550 -0.000 0.000 0.338 145 Y C -1.657 174.278 175.900 0.058 0.000 1.119 145 Y CA -1.213 56.822 58.100 -0.107 0.000 1.060 145 Y CB 1.844 40.320 38.460 0.026 0.000 1.294 145 Y HN 0.829 nan 8.280 nan 0.000 0.472 146 E N 0.945 121.190 120.200 0.074 0.000 2.293 146 E HA 0.338 4.688 4.350 -0.000 0.000 0.270 146 E C -1.896 174.819 176.600 0.192 0.000 0.879 146 E CA -0.696 55.745 56.400 0.069 0.000 0.756 146 E CB 2.066 31.816 29.700 0.084 0.000 1.208 146 E HN 0.716 nan 8.360 nan 0.000 0.428 147 E N 2.251 122.506 120.200 0.092 0.000 2.171 147 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 147 E C -1.203 175.317 176.600 -0.134 0.000 0.916 147 E CA -0.606 55.707 56.400 -0.144 0.000 0.774 147 E CB 1.346 30.945 29.700 -0.169 0.000 1.128 147 E HN 0.482 nan 8.360 nan 0.000 0.403 148 T N 3.889 118.334 114.554 -0.182 0.000 2.848 148 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 148 T C -0.773 173.853 174.700 -0.124 0.000 0.995 148 T CA -0.780 61.266 62.100 -0.090 0.000 0.970 148 T CB 1.342 70.196 68.868 -0.023 0.000 0.976 148 T HN 0.325 nan 8.240 nan 0.000 0.441 149 K N 1.823 122.183 120.400 -0.066 0.000 2.172 149 K HA 0.706 5.026 4.320 -0.000 0.000 0.276 149 K C -0.895 175.666 176.600 -0.064 0.000 1.013 149 K CA -0.641 55.589 56.287 -0.095 0.000 0.913 149 K CB 1.334 33.801 32.500 -0.055 0.000 1.055 149 K HN 0.270 nan 8.250 nan 0.000 0.461 150 V N 2.698 122.452 119.914 -0.266 0.000 2.656 150 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 150 V C -0.874 175.068 176.094 -0.254 0.000 1.051 150 V CA -0.934 61.220 62.300 -0.244 0.000 0.893 150 V CB 1.876 33.495 31.823 -0.339 0.000 0.999 150 V HN 0.595 nan 8.190 nan 0.000 0.426 151 K N 3.278 123.678 120.400 0.001 0.000 2.274 151 K HA 0.611 4.931 4.320 -0.000 0.000 0.262 151 K C -1.380 175.347 176.600 0.212 0.000 0.961 151 K CA -0.285 56.045 56.287 0.071 0.000 0.833 151 K CB 0.852 33.405 32.500 0.088 0.000 1.102 151 K HN 0.323 nan 8.250 nan 0.000 0.436 152 F N 2.346 122.249 119.950 -0.080 0.000 2.385 152 F HA 0.324 4.851 4.527 -0.000 0.000 0.336 152 F C 0.896 176.647 175.800 -0.082 0.000 1.100 152 F CA -0.716 57.218 58.000 -0.110 0.000 1.116 152 F CB 1.251 40.173 39.000 -0.131 0.000 1.166 152 F HN 0.680 nan 8.300 nan 0.000 0.511 153 S N 1.315 117.014 115.700 -0.003 0.000 2.641 153 S HA 0.244 4.714 4.470 -0.000 0.000 0.261 153 S C -0.235 174.365 174.600 -0.000 0.000 1.257 153 S CA -0.913 57.276 58.200 -0.017 0.000 0.983 153 S CB 0.335 63.496 63.200 -0.065 0.000 0.990 153 S HN 0.583 nan 8.310 nan 0.000 0.572 154 E N 0.592 120.787 120.200 -0.008 0.000 2.070 154 E HA 0.284 4.634 4.350 -0.000 0.000 0.282 154 E C -0.899 175.690 176.600 -0.020 0.000 1.104 154 E CA -0.124 56.276 56.400 -0.001 0.000 0.876 154 E CB 0.234 29.936 29.700 0.003 0.000 1.055 154 E HN 0.381 nan 8.360 nan 0.000 0.401 155 L N 2.925 124.135 121.223 -0.022 0.000 2.326 155 L HA 0.273 4.613 4.340 -0.000 0.000 0.278 155 L C 0.643 177.509 176.870 -0.007 0.000 1.092 155 L CA -0.677 54.138 54.840 -0.042 0.000 0.810 155 L CB 1.047 43.062 42.059 -0.072 0.000 1.153 155 L HN 0.477 nan 8.230 nan 0.000 0.439 156 S N 0.297 116.004 115.700 0.012 0.000 2.632 156 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 156 S C 0.792 175.452 174.600 0.099 0.000 1.260 156 S CA -0.652 57.580 58.200 0.053 0.000 1.010 156 S CB 1.906 65.140 63.200 0.056 0.000 0.965 156 S HN 0.673 nan 8.310 nan 0.000 0.534 157 E N 0.866 121.159 120.200 0.154 0.000 2.097 157 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 157 E C 1.839 178.626 176.600 0.311 0.000 1.000 157 E CA 2.102 58.666 56.400 0.273 0.000 0.804 157 E CB -0.304 29.556 29.700 0.267 0.000 0.740 157 E HN 0.878 nan 8.360 nan 0.000 0.454 158 E N -0.813 119.517 120.200 0.216 0.000 2.047 158 E HA -0.187 4.162 4.350 -0.000 0.000 0.191 158 E C 2.020 178.741 176.600 0.201 0.000 0.987 158 E CA 1.150 57.676 56.400 0.209 0.000 0.799 158 E CB -0.241 29.540 29.700 0.136 0.000 0.752 158 E HN 0.303 nan 8.360 nan 0.000 0.449 159 L N 0.927 122.229 121.223 0.132 0.000 2.027 159 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 159 L C 2.159 179.091 176.870 0.104 0.000 1.074 159 L CA 1.484 56.380 54.840 0.094 0.000 0.745 159 L CB -0.643 41.428 42.059 0.020 0.000 0.898 159 L HN 0.269 nan 8.230 nan 0.000 0.433 160 L N -1.716 119.549 121.223 0.070 0.000 1.978 160 L HA -0.318 4.022 4.340 -0.000 0.000 0.218 160 L C 2.437 179.302 176.870 -0.010 0.000 1.075 160 L CA 2.353 57.187 54.840 -0.011 0.000 0.767 160 L CB -0.721 41.293 42.059 -0.075 0.000 0.890 160 L HN 0.377 nan 8.230 nan 0.000 0.434 161 W N -0.417 120.976 121.300 0.154 0.000 2.388 161 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 161 W C 2.689 179.214 176.519 0.010 0.000 1.212 161 W CA 0.468 57.817 57.345 0.006 0.000 1.271 161 W CB -0.075 29.390 29.460 0.008 0.000 1.126 161 W HN 0.099 nan 8.180 nan 0.000 0.535 162 E N -0.161 120.246 120.200 0.345 0.000 2.065 162 E HA -0.316 4.033 4.350 -0.000 0.000 0.201 162 E C 1.835 178.584 176.600 0.248 0.000 1.016 162 E CA 1.903 58.477 56.400 0.290 0.000 0.818 162 E CB -0.917 28.912 29.700 0.214 0.000 0.749 162 E HN 0.417 nan 8.360 nan 0.000 0.453 163 Y N 0.922 121.259 120.300 0.062 0.000 2.200 163 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 163 Y C 2.326 178.238 175.900 0.021 0.000 1.137 163 Y CA 0.980 59.097 58.100 0.028 0.000 1.163 163 Y CB -0.248 38.203 38.460 -0.016 0.000 0.988 163 Y HN -0.175 nan 8.280 nan 0.000 0.518 164 V N -0.052 119.850 119.914 -0.019 0.000 2.295 164 V HA -0.368 3.751 4.120 -0.000 0.000 0.246 164 V C 2.013 178.083 176.094 -0.040 0.000 1.049 164 V CA 2.559 64.779 62.300 -0.133 0.000 1.024 164 V CB -0.840 30.795 31.823 -0.313 0.000 0.648 164 V HN 0.504 nan 8.190 nan 0.000 0.447 165 H N 0.208 119.372 119.070 0.157 0.000 2.457 165 H HA -0.112 4.444 4.556 -0.000 0.000 0.294 165 H C 2.476 177.830 175.328 0.044 0.000 1.064 165 H CA 1.259 57.389 56.048 0.136 0.000 1.330 165 H CB -0.035 29.828 29.762 0.168 0.000 1.395 165 H HN 0.594 nan 8.280 nan 0.000 0.541 166 S N -0.365 115.395 115.700 0.100 0.000 2.419 166 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 166 S C 2.147 176.726 174.600 -0.036 0.000 1.019 166 S CA 1.051 59.256 58.200 0.009 0.000 0.982 166 S CB -0.389 62.777 63.200 -0.056 0.000 0.789 166 S HN 0.711 nan 8.310 nan 0.000 0.490 167 G N 0.766 109.523 108.800 -0.071 0.000 2.199 167 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 167 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 167 G C 0.674 175.492 174.900 -0.136 0.000 0.982 167 G CA 0.476 45.534 45.100 -0.070 0.000 0.632 167 G HN 0.534 nan 8.290 nan 0.000 0.529 168 E N 0.781 120.826 120.200 -0.258 0.000 2.118 168 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 168 E C -0.245 176.220 176.600 -0.225 0.000 0.992 168 E CA 1.552 57.788 56.400 -0.273 0.000 0.804 168 E CB -0.399 29.059 29.700 -0.402 0.000 0.741 168 E HN 0.492 nan 8.360 nan 0.000 0.458 169 P HA -0.180 nan 4.420 nan 0.000 0.218 169 P C 1.258 178.547 177.300 -0.018 0.000 1.146 169 P CA 1.170 64.234 63.100 -0.060 0.000 0.813 169 P CB -0.014 31.660 31.700 -0.042 0.000 0.778 170 M N -0.159 119.418 119.600 -0.038 0.000 2.159 170 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 170 M C 0.728 177.026 176.300 -0.003 0.000 1.063 170 M CA 1.689 56.981 55.300 -0.012 0.000 1.110 170 M CB -1.508 31.085 32.600 -0.011 0.000 1.374 170 M HN 0.062 nan 8.290 nan 0.000 0.411 171 D N -0.555 119.841 120.400 -0.008 0.000 2.427 171 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 171 D C -0.284 176.011 176.300 -0.009 0.000 1.157 171 D CA -0.014 53.984 54.000 -0.004 0.000 0.828 171 D CB -0.149 40.650 40.800 -0.002 0.000 0.974 171 D HN 0.148 nan 8.370 nan 0.000 0.498 172 K N 0.299 120.691 120.400 -0.014 0.000 2.378 172 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 172 K C -0.651 175.927 176.600 -0.038 0.000 0.931 172 K CA -1.053 55.207 56.287 -0.044 0.000 0.794 172 K CB 2.550 35.006 32.500 -0.073 0.000 1.181 172 K HN 0.061 nan 8.250 nan 0.000 0.425 173 A N 1.336 124.127 122.820 -0.048 0.000 2.548 173 A HA 0.356 4.676 4.320 -0.000 0.000 0.247 173 A C 1.277 178.854 177.584 -0.012 0.000 1.067 173 A CA 1.201 53.230 52.037 -0.012 0.000 0.757 173 A CB -0.854 18.155 19.000 0.014 0.000 0.996 173 A HN 1.008 nan 8.150 nan 0.000 0.504 174 G N 1.469 110.293 108.800 0.040 0.000 2.189 174 G HA2 0.105 4.065 3.960 -0.000 0.000 0.267 174 G HA3 0.105 4.065 3.960 -0.000 0.000 0.267 174 G C 1.679 176.692 174.900 0.187 0.000 0.975 174 G CA 1.051 46.201 45.100 0.083 0.000 0.644 174 G HN 2.890 nan 8.290 nan 0.000 0.537 175 G N -1.789 107.094 108.800 0.138 0.000 2.182 175 G HA2 0.163 4.123 3.960 -0.000 0.000 0.248 175 G HA3 0.163 4.123 3.960 -0.000 0.000 0.248 175 G C 0.128 175.262 174.900 0.389 0.000 1.042 175 G CA 1.235 46.444 45.100 0.181 0.000 0.775 175 G HN 2.497 nan 8.290 nan 0.000 0.501 176 Y N -2.682 117.777 120.300 0.264 0.000 2.638 176 Y HA 0.754 5.303 4.550 -0.000 0.000 0.335 176 Y C 0.115 176.187 175.900 0.286 0.000 1.155 176 Y CA -1.128 57.212 58.100 0.400 0.000 1.046 176 Y CB 0.773 39.459 38.460 0.376 0.000 1.303 176 Y HN 0.793 nan 8.280 nan 0.000 0.460 177 G N 0.585 109.545 108.800 0.267 0.000 2.574 177 G HA2 0.489 4.448 3.960 -0.000 0.000 0.299 177 G HA3 0.489 4.448 3.960 -0.000 0.000 0.299 177 G C -0.366 174.701 174.900 0.279 0.000 1.298 177 G CA -0.779 44.389 45.100 0.113 0.000 0.952 177 G HN 1.277 nan 8.290 nan 0.000 0.477 178 I N -2.042 118.658 120.570 0.217 0.000 3.684 178 I HA 0.234 4.403 4.170 -0.000 0.000 0.304 178 I C 1.405 177.580 176.117 0.096 0.000 1.278 178 I CA 0.279 61.690 61.300 0.185 0.000 1.272 178 I CB 0.308 38.420 38.000 0.186 0.000 1.029 178 I HN 0.424 nan 8.210 nan 0.000 0.458 179 Q N 1.068 120.928 119.800 0.100 0.000 2.394 179 Q HA 0.348 4.688 4.340 -0.000 0.000 0.218 179 Q C 1.588 177.622 176.000 0.058 0.000 0.907 179 Q CA 0.818 56.662 55.803 0.068 0.000 0.919 179 Q CB 0.674 29.458 28.738 0.077 0.000 1.051 179 Q HN 0.708 nan 8.270 nan 0.000 0.538 180 A N 0.549 123.420 122.820 0.085 0.000 2.522 180 A HA 0.176 4.496 4.320 -0.000 0.000 0.204 180 A C 0.968 178.608 177.584 0.094 0.000 1.826 180 A CA -0.200 51.885 52.037 0.081 0.000 1.652 180 A CB -0.580 18.472 19.000 0.086 0.000 1.452 180 A HN 0.210 nan 8.150 nan 0.000 0.477 181 L N 0.316 121.633 121.223 0.156 0.000 2.554 181 L HA 0.236 4.576 4.340 -0.000 0.000 0.226 181 L C 1.620 178.591 176.870 0.169 0.000 1.137 181 L CA 2.248 57.191 54.840 0.172 0.000 0.863 181 L CB -1.769 40.401 42.059 0.185 0.000 0.985 181 L HN 0.504 nan 8.230 nan 0.000 0.451 182 G N 0.799 109.734 108.800 0.224 0.000 2.498 182 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 182 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 182 G C 1.461 176.269 174.900 -0.154 0.000 1.119 182 G CA 0.545 45.593 45.100 -0.088 0.000 0.766 182 G HN 0.556 nan 8.290 nan 0.000 0.552 183 G N 0.753 109.519 108.800 -0.057 0.000 2.462 183 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 183 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 183 G C 1.734 176.553 174.900 -0.135 0.000 1.121 183 G CA 0.735 45.788 45.100 -0.079 0.000 0.758 183 G HN 0.475 nan 8.290 nan 0.000 0.559 184 M N -0.642 118.865 119.600 -0.156 0.000 2.476 184 M HA 0.167 4.647 4.480 -0.000 0.000 0.262 184 M C 1.824 177.953 176.300 -0.286 0.000 1.079 184 M CA 0.549 55.747 55.300 -0.170 0.000 1.104 184 M CB 0.112 32.644 32.600 -0.114 0.000 1.409 184 M HN 0.147 nan 8.290 nan 0.000 0.467 185 L N -1.401 119.545 121.223 -0.461 0.000 2.357 185 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 185 L C 0.525 176.931 176.870 -0.774 0.000 1.075 185 L CA 0.578 54.965 54.840 -0.754 0.000 0.830 185 L CB 0.225 41.569 42.059 -1.191 0.000 0.996 185 L HN -0.117 nan 8.230 nan 0.000 0.467 186 V N 0.138 119.752 119.914 -0.500 0.000 2.406 186 V HA 0.102 4.222 4.120 -0.000 0.000 0.272 186 V C 1.201 177.210 176.094 -0.142 0.000 1.043 186 V CA -0.169 61.964 62.300 -0.278 0.000 0.915 186 V CB 1.414 33.175 31.823 -0.104 0.000 0.988 186 V HN 0.276 nan 8.190 nan 0.000 0.466 187 E N 3.052 123.208 120.200 -0.073 0.000 2.140 187 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 187 E C 0.596 177.182 176.600 -0.024 0.000 0.973 187 E CA 0.868 57.244 56.400 -0.040 0.000 0.829 187 E CB 0.525 30.222 29.700 -0.005 0.000 0.781 187 E HN 0.854 nan 8.360 nan 0.000 0.466 188 S N -1.329 114.368 115.700 -0.005 0.000 2.567 188 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 188 S C -1.030 173.520 174.600 -0.083 0.000 1.152 188 S CA -1.101 57.062 58.200 -0.063 0.000 0.835 188 S CB 2.034 65.221 63.200 -0.021 0.000 1.115 188 S HN -0.070 nan 8.310 nan 0.000 0.459 189 V N 2.104 121.869 119.914 -0.248 0.000 2.769 189 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 189 V C -1.077 174.724 176.094 -0.489 0.000 1.061 189 V CA -0.569 61.622 62.300 -0.182 0.000 0.931 189 V CB 1.945 33.743 31.823 -0.042 0.000 1.010 189 V HN 1.019 nan 8.190 nan 0.000 0.433 190 H N 2.564 121.634 119.070 -0.001 0.000 3.108 190 H HA 0.603 5.159 4.556 -0.000 0.000 0.301 190 H C 0.338 175.662 175.328 -0.007 0.000 1.139 190 H CA 0.559 56.603 56.048 -0.007 0.000 1.552 190 H CB 1.579 31.324 29.762 -0.028 0.000 1.663 190 H HN 1.056 nan 8.280 nan 0.000 0.517 191 G N 2.380 111.220 108.800 0.066 0.000 2.250 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.196 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.196 191 G C -1.143 173.786 174.900 0.049 0.000 1.308 191 G CA -0.812 44.314 45.100 0.044 0.000 1.207 191 G HN 0.448 nan 8.290 nan 0.000 0.505 192 D N 0.807 121.216 120.400 0.015 0.000 2.358 192 D HA 0.481 5.120 4.640 -0.000 0.000 0.258 192 D C 1.568 177.864 176.300 -0.006 0.000 1.223 192 D CA 0.134 54.118 54.000 -0.027 0.000 0.886 192 D CB 0.192 40.955 40.800 -0.061 0.000 1.120 192 D HN 0.506 nan 8.370 nan 0.000 0.482 193 F N 3.049 123.005 119.950 0.009 0.000 2.293 193 F HA 0.072 4.599 4.527 -0.000 0.000 0.297 193 F C 1.412 177.232 175.800 0.033 0.000 1.089 193 F CA 0.294 58.304 58.000 0.017 0.000 1.377 193 F CB -0.501 38.505 39.000 0.009 0.000 1.051 193 F HN 0.293 nan 8.300 nan 0.000 0.511 194 L N 0.882 121.701 121.223 -0.673 0.000 2.131 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 194 L C 2.346 179.156 176.870 -0.100 0.000 1.092 194 L CA 1.558 56.184 54.840 -0.357 0.000 0.759 194 L CB -0.904 40.906 42.059 -0.414 0.000 0.903 194 L HN 0.300 nan 8.230 nan 0.000 0.435 195 N N 0.090 118.730 118.700 -0.099 0.000 2.137 195 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 195 N C 1.603 177.117 175.510 0.006 0.000 1.017 195 N CA 1.403 54.425 53.050 -0.046 0.000 0.859 195 N CB -0.041 38.422 38.487 -0.040 0.000 1.002 195 N HN 0.072 nan 8.380 nan 0.000 0.428 196 V N -0.471 119.468 119.914 0.042 0.000 2.379 196 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 196 V C 2.306 178.432 176.094 0.053 0.000 1.044 196 V CA 1.162 63.507 62.300 0.074 0.000 1.036 196 V CB -0.476 31.433 31.823 0.143 0.000 0.664 196 V HN 0.160 nan 8.190 nan 0.000 0.453 197 V N 0.642 120.604 119.914 0.080 0.000 2.469 197 V HA -0.061 4.059 4.120 -0.000 0.000 0.251 197 V C 1.904 178.026 176.094 0.048 0.000 1.064 197 V CA 2.173 64.517 62.300 0.073 0.000 1.066 197 V CB -0.742 31.148 31.823 0.112 0.000 0.667 197 V HN 0.749 nan 8.190 nan 0.000 0.461 198 G N -2.345 106.488 108.800 0.054 0.000 3.272 198 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 198 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 198 G C -0.340 174.638 174.900 0.130 0.000 0.952 198 G CA -0.049 45.090 45.100 0.064 0.000 0.833 198 G HN 0.289 nan 8.290 nan 0.000 0.608 199 F N 2.562 122.470 119.950 -0.070 0.000 2.689 199 F HA 0.565 5.092 4.527 -0.000 0.000 0.332 199 F C -2.474 173.295 175.800 -0.053 0.000 1.209 199 F CA -2.104 55.841 58.000 -0.091 0.000 1.028 199 F CB 2.992 41.898 39.000 -0.156 0.000 1.291 199 F HN -0.123 nan 8.300 nan 0.000 0.500 200 P HA 0.062 nan 4.420 nan 0.000 0.252 200 P C 0.685 177.922 177.300 -0.104 0.000 1.727 200 P CA 0.047 63.017 63.100 -0.216 0.000 1.134 200 P CB 0.800 32.438 31.700 -0.104 0.000 1.876 201 L N 4.622 125.885 121.223 0.066 0.000 2.017 201 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 201 L C 1.886 178.893 176.870 0.229 0.000 1.073 201 L CA 2.096 57.093 54.840 0.261 0.000 0.745 201 L CB -1.122 41.058 42.059 0.202 0.000 0.894 201 L HN 0.147 nan 8.230 nan 0.000 0.432 202 N N -1.954 116.802 118.700 0.093 0.000 2.166 202 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 202 N C 1.822 177.355 175.510 0.039 0.000 1.019 202 N CA 1.220 54.299 53.050 0.048 0.000 0.856 202 N CB -0.283 38.194 38.487 -0.016 0.000 0.993 202 N HN 0.567 nan 8.380 nan 0.000 0.426 203 H N -0.310 118.719 119.070 -0.068 0.000 2.321 203 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 203 H C 2.002 177.078 175.328 -0.420 0.000 1.087 203 H CA 1.271 57.187 56.048 -0.221 0.000 1.319 203 H CB -0.043 29.638 29.762 -0.136 0.000 1.379 203 H HN 0.181 nan 8.280 nan 0.000 0.501 204 F N 1.048 120.909 119.950 -0.148 0.000 2.063 204 F HA -0.362 4.165 4.527 -0.000 0.000 0.298 204 F C 2.417 178.204 175.800 -0.022 0.000 1.109 204 F CA 1.841 59.818 58.000 -0.038 0.000 1.212 204 F CB -1.005 38.199 39.000 0.339 0.000 0.973 204 F HN 0.288 nan 8.300 nan 0.000 0.480 205 C N 0.981 120.268 119.300 -0.021 0.000 2.429 205 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 205 C C 2.733 177.634 174.990 -0.148 0.000 1.262 205 C CA 1.286 60.238 59.018 -0.111 0.000 1.733 205 C CB -1.149 26.612 27.740 0.036 0.000 2.010 205 C HN 0.462 nan 8.230 nan 0.000 0.483 206 K N 0.237 120.552 120.400 -0.141 0.000 2.057 206 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 206 K C 2.125 178.620 176.600 -0.174 0.000 1.049 206 K CA 1.486 57.681 56.287 -0.152 0.000 0.931 206 K CB -0.292 32.092 32.500 -0.192 0.000 0.714 206 K HN 0.397 nan 8.250 nan 0.000 0.440 207 Q N 1.283 120.911 119.800 -0.286 0.000 2.084 207 Q HA -0.079 4.260 4.340 -0.000 0.000 0.202 207 Q C 1.945 177.858 176.000 -0.146 0.000 0.978 207 Q CA 1.304 56.941 55.803 -0.276 0.000 0.844 207 Q CB -0.158 28.279 28.738 -0.503 0.000 0.898 207 Q HN 0.255 nan 8.270 nan 0.000 0.426 208 L N -0.838 120.256 121.223 -0.216 0.000 2.079 208 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 208 L C 2.231 179.181 176.870 0.134 0.000 1.081 208 L CA 0.928 55.741 54.840 -0.044 0.000 0.752 208 L CB -0.591 41.331 42.059 -0.229 0.000 0.896 208 L HN 0.145 nan 8.230 nan 0.000 0.433 209 V N -0.165 119.793 119.914 0.072 0.000 2.343 209 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 209 V C 2.501 178.706 176.094 0.185 0.000 1.051 209 V CA 1.718 64.136 62.300 0.196 0.000 1.036 209 V CB -0.526 31.334 31.823 0.063 0.000 0.654 209 V HN 0.416 nan 8.190 nan 0.000 0.451 210 K N -0.225 120.209 120.400 0.057 0.000 2.063 210 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 210 K C 2.048 178.643 176.600 -0.009 0.000 1.048 210 K CA 1.463 57.763 56.287 0.020 0.000 0.928 210 K CB -0.286 32.202 32.500 -0.021 0.000 0.713 210 K HN 0.381 nan 8.250 nan 0.000 0.442 211 L N -1.013 120.194 121.223 -0.027 0.000 2.179 211 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 211 L C 1.604 178.244 176.870 -0.383 0.000 1.096 211 L CA 0.956 55.682 54.840 -0.190 0.000 0.779 211 L CB -0.094 41.852 42.059 -0.187 0.000 0.922 211 L HN 0.155 nan 8.230 nan 0.000 0.443 212 Y N -2.317 117.860 120.300 -0.206 0.000 2.458 212 Y HA 0.174 4.724 4.550 -0.000 0.000 0.254 212 Y C -0.006 175.407 175.900 -0.812 0.000 1.120 212 Y CA -0.303 57.509 58.100 -0.479 0.000 1.282 212 Y CB 0.445 38.596 38.460 -0.515 0.000 1.109 212 Y HN -0.041 nan 8.280 nan 0.000 0.526 213 Y N 0.000 120.333 120.300 0.054 0.000 2.660 213 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 213 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 213 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 213 Y HN 0.000 nan 8.280 nan 0.000 0.758