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 2cbg_1_A DATA FIRST_RESID 6 DATA SEQUENCE SAAGEQHVIQ LNQQGGKNLF CFPPISGFGI YFKDLALQLN HKAAVYGFHF DATA SEQUENCE IEEDSRIEQY VSRITEIQPE GPYVLLGYSA GGNLAFEVVQ AMEQKGLEVS DATA SEQUENCE DFIIVDAYKK DQSITADXXX XXXXXXLPEA VRETVMQKKR CYQEYWAQLI DATA SEQUENCE NEGRIKSNIH FIEAGIQTET SGAMVLQKWQ DAAEEGYAEY TGYGAHKDML DATA SEQUENCE EGEFAEKNAN IILNILDKI 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.635 174.600 0.058 0.000 1.055 6 S CA 0.000 58.246 58.200 0.077 0.000 1.107 6 S CB 0.000 63.319 63.200 0.199 0.000 0.593 7 A N 1.994 124.861 122.820 0.079 0.000 1.837 7 A HA 0.362 4.681 4.320 -0.002 0.000 0.216 7 A C 1.959 179.564 177.584 0.034 0.000 1.210 7 A CA 2.076 54.142 52.037 0.048 0.000 0.632 7 A CB -1.461 17.572 19.000 0.056 0.000 0.843 7 A HN 2.038 nan 8.150 nan 0.000 0.448 8 A N -2.365 120.475 122.820 0.033 0.000 2.460 8 A HA 0.471 4.790 4.320 -0.002 0.000 0.258 8 A C 1.578 179.165 177.584 0.005 0.000 1.300 8 A CA 0.952 52.998 52.037 0.016 0.000 0.913 8 A CB -0.889 18.120 19.000 0.015 0.000 1.031 8 A HN 2.128 nan 8.150 nan 0.000 0.512 9 G N 0.263 109.066 108.800 0.006 0.000 2.225 9 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 9 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 9 G C 0.270 175.156 174.900 -0.024 0.000 0.988 9 G CA 0.301 45.400 45.100 -0.002 0.000 0.625 9 G HN 0.980 nan 8.290 nan 0.000 0.527 10 E N 1.891 122.060 120.200 -0.053 0.000 2.458 10 E HA 0.188 4.537 4.350 -0.002 0.000 0.264 10 E C 0.596 177.074 176.600 -0.203 0.000 1.097 10 E CA 0.738 57.068 56.400 -0.116 0.000 0.973 10 E CB 0.205 29.826 29.700 -0.132 0.000 0.963 10 E HN 0.807 nan 8.360 nan 0.000 0.451 11 Q N 1.203 120.893 119.800 -0.183 0.000 2.169 11 Q HA 0.360 4.699 4.340 -0.002 0.000 0.234 11 Q C -0.169 175.653 176.000 -0.297 0.000 0.980 11 Q CA -0.781 54.919 55.803 -0.172 0.000 0.941 11 Q CB 1.094 29.809 28.738 -0.038 0.000 1.199 11 Q HN 0.602 nan 8.270 nan 0.000 0.496 12 H N -0.381 118.751 119.070 0.103 0.000 2.676 12 H HA 0.497 5.052 4.556 -0.001 0.000 0.238 12 H C -1.261 173.984 175.328 -0.138 0.000 1.276 12 H CA -0.074 56.065 56.048 0.153 0.000 0.983 12 H CB 1.118 31.002 29.762 0.202 0.000 2.000 12 H HN 0.388 nan 8.280 nan 0.000 0.584 13 V N 1.189 120.924 119.914 -0.299 0.000 3.098 13 V HA 0.362 4.481 4.120 -0.002 0.000 0.294 13 V C -1.578 174.349 176.094 -0.278 0.000 1.351 13 V CA -0.646 61.329 62.300 -0.541 0.000 0.999 13 V CB 3.031 34.320 31.823 -0.890 0.000 1.104 13 V HN 0.217 nan 8.190 nan 0.000 0.438 14 I N 4.699 125.140 120.570 -0.215 0.000 2.436 14 I HA 0.444 4.613 4.170 -0.002 0.000 0.289 14 I C -0.137 175.910 176.117 -0.117 0.000 1.010 14 I CA -0.449 60.804 61.300 -0.078 0.000 1.098 14 I CB 1.873 39.872 38.000 -0.002 0.000 1.266 14 I HN 0.642 nan 8.210 nan 0.000 0.434 15 Q N 5.917 125.644 119.800 -0.122 0.000 2.281 15 Q HA 0.224 4.563 4.340 -0.002 0.000 0.267 15 Q C 0.058 175.873 176.000 -0.309 0.000 1.053 15 Q CA 0.098 55.657 55.803 -0.406 0.000 0.905 15 Q CB 0.906 29.467 28.738 -0.295 0.000 1.195 15 Q HN 0.746 nan 8.270 nan 0.000 0.398 16 L N 3.353 124.359 121.223 -0.361 0.000 2.554 16 L HA 0.126 4.465 4.340 -0.002 0.000 0.225 16 L C 0.048 176.793 176.870 -0.209 0.000 1.104 16 L CA 0.004 54.720 54.840 -0.208 0.000 0.866 16 L CB -0.031 41.948 42.059 -0.134 0.000 1.047 16 L HN 0.635 nan 8.230 nan 0.000 0.468 17 N N -2.799 115.730 118.700 -0.285 0.000 3.039 17 N HA 0.124 4.863 4.740 -0.002 0.000 0.257 17 N C -1.049 174.284 175.510 -0.295 0.000 1.497 17 N CA -0.847 52.047 53.050 -0.261 0.000 0.861 17 N CB 0.530 38.873 38.487 -0.239 0.000 1.479 17 N HN -0.268 nan 8.380 nan 0.000 0.547 18 Q N 0.723 120.324 119.800 -0.332 0.000 2.286 18 Q HA 0.038 4.377 4.340 -0.002 0.000 0.290 18 Q C -0.073 175.790 176.000 -0.229 0.000 1.049 18 Q CA 0.482 56.096 55.803 -0.314 0.000 0.923 18 Q CB 0.089 28.478 28.738 -0.582 0.000 1.183 18 Q HN 0.559 nan 8.270 nan 0.000 0.383 19 Q N 0.425 120.144 119.800 -0.135 0.000 2.394 19 Q HA 0.316 4.655 4.340 -0.002 0.000 0.303 19 Q C 0.375 176.352 176.000 -0.040 0.000 1.117 19 Q CA 0.734 56.500 55.803 -0.061 0.000 0.966 19 Q CB 0.269 29.011 28.738 0.006 0.000 1.275 19 Q HN 0.836 nan 8.270 nan 0.000 0.429 20 G N -0.563 108.227 108.800 -0.018 0.000 2.316 20 G HA2 0.388 4.347 3.960 -0.002 0.000 0.468 20 G HA3 0.388 4.347 3.960 -0.002 0.000 0.468 20 G C -0.093 174.800 174.900 -0.013 0.000 1.523 20 G CA -0.238 44.862 45.100 0.000 0.000 0.972 20 G HN 1.023 nan 8.290 nan 0.000 0.667 21 G N 0.852 109.650 108.800 -0.002 0.000 2.578 21 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.275 21 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.275 21 G C 0.367 175.256 174.900 -0.017 0.000 1.271 21 G CA 0.532 45.625 45.100 -0.011 0.000 0.941 21 G HN 1.326 nan 8.290 nan 0.000 0.564 22 K N 1.192 121.576 120.400 -0.026 0.000 2.355 22 K HA 0.133 4.452 4.320 -0.002 0.000 0.270 22 K C 0.114 176.679 176.600 -0.058 0.000 1.003 22 K CA -0.461 55.808 56.287 -0.030 0.000 0.957 22 K CB 0.182 32.667 32.500 -0.025 0.000 0.939 22 K HN 0.478 nan 8.250 nan 0.000 0.482 23 N N 1.999 120.654 118.700 -0.076 0.000 2.470 23 N HA 0.076 4.815 4.740 -0.002 0.000 0.268 23 N C -0.574 174.715 175.510 -0.368 0.000 1.136 23 N CA -0.250 52.654 53.050 -0.242 0.000 0.961 23 N CB 0.422 38.685 38.487 -0.374 0.000 1.067 23 N HN 0.336 nan 8.380 nan 0.000 0.468 24 L N 4.031 125.041 121.223 -0.356 0.000 2.318 24 L HA 0.466 4.805 4.340 -0.002 0.000 0.277 24 L C -1.348 175.395 176.870 -0.212 0.000 1.008 24 L CA -0.508 54.200 54.840 -0.220 0.000 0.846 24 L CB 0.073 42.065 42.059 -0.111 0.000 1.220 24 L HN 0.253 nan 8.230 nan 0.000 0.423 25 F N 4.248 124.325 119.950 0.212 0.000 2.404 25 F HA 0.341 4.867 4.527 -0.002 0.000 0.359 25 F C 0.446 176.362 175.800 0.193 0.000 1.134 25 F CA -0.225 57.933 58.000 0.263 0.000 1.160 25 F CB 0.323 39.575 39.000 0.419 0.000 1.186 25 F HN 0.357 nan 8.300 nan 0.000 0.526 26 C N 4.665 123.974 119.300 0.014 0.000 2.319 26 C HA 0.563 5.022 4.460 -0.002 0.000 0.335 26 C C -0.180 174.576 174.990 -0.391 0.000 1.274 26 C CA -1.034 57.735 59.018 -0.416 0.000 1.806 26 C CB -0.365 26.567 27.740 -1.348 0.000 2.329 26 C HN 0.588 nan 8.230 nan 0.000 0.524 27 F N 4.739 124.775 119.950 0.142 0.000 2.444 27 F HA 0.481 5.006 4.527 -0.002 0.000 0.342 27 F C -1.687 174.539 175.800 0.710 0.000 1.121 27 F CA -2.114 56.107 58.000 0.369 0.000 0.997 27 F CB 1.406 40.519 39.000 0.187 0.000 1.130 27 F HN 0.397 nan 8.300 nan 0.000 0.454 28 P HA 0.299 nan 4.420 nan 0.000 0.277 28 P C -2.790 174.770 177.300 0.434 0.000 1.271 28 P CA -1.799 61.682 63.100 0.636 0.000 0.795 28 P CB 0.610 32.596 31.700 0.477 0.000 1.101 29 P HA 0.194 nan 4.420 nan 0.000 0.279 29 P C 1.156 178.412 177.300 -0.074 0.000 1.282 29 P CA -0.350 62.667 63.100 -0.139 0.000 0.788 29 P CB 0.241 31.719 31.700 -0.369 0.000 1.139 30 I N 0.449 120.826 120.570 -0.323 0.000 2.423 30 I HA -0.257 3.912 4.170 -0.002 0.000 0.254 30 I C 1.983 178.084 176.117 -0.027 0.000 1.151 30 I CA 1.847 62.865 61.300 -0.470 0.000 1.421 30 I CB -0.865 36.804 38.000 -0.552 0.000 1.079 30 I HN 0.291 nan 8.210 nan 0.000 0.431 31 S N 0.249 115.974 115.700 0.042 0.000 2.419 31 S HA -0.016 4.453 4.470 -0.002 0.000 0.235 31 S C 1.882 176.610 174.600 0.214 0.000 1.019 31 S CA 0.780 59.079 58.200 0.165 0.000 0.982 31 S CB -0.853 62.472 63.200 0.209 0.000 0.789 31 S HN 0.814 nan 8.310 nan 0.000 0.490 32 G N -0.201 108.728 108.800 0.215 0.000 2.159 32 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.227 32 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.227 32 G C -0.234 174.542 174.900 -0.206 0.000 0.986 32 G CA -0.098 45.028 45.100 0.043 0.000 0.651 32 G HN 0.458 nan 8.290 nan 0.000 0.523 33 F N 0.641 120.795 119.950 0.340 0.000 2.493 33 F HA 0.598 5.124 4.527 -0.002 0.000 0.329 33 F C 1.545 177.646 175.800 0.503 0.000 1.126 33 F CA -0.066 58.167 58.000 0.388 0.000 0.937 33 F CB 1.718 40.830 39.000 0.186 0.000 1.146 33 F HN 0.024 nan 8.300 nan 0.000 0.442 34 G N 2.532 111.850 108.800 0.864 0.000 2.532 34 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.222 34 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.222 34 G C 1.607 176.788 174.900 0.469 0.000 1.102 34 G CA 0.902 46.336 45.100 0.556 0.000 0.742 34 G HN 0.632 nan 8.290 nan 0.000 0.577 35 I N -0.617 120.216 120.570 0.437 0.000 2.756 35 I HA -0.042 4.127 4.170 -0.002 0.000 0.262 35 I C 2.165 178.369 176.117 0.145 0.000 1.225 35 I CA 0.161 61.603 61.300 0.237 0.000 1.472 35 I CB -0.352 37.750 38.000 0.170 0.000 1.094 35 I HN 0.328 nan 8.210 nan 0.000 0.454 36 Y N 0.685 121.024 120.300 0.065 0.000 2.173 36 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 36 Y C 1.629 177.345 175.900 -0.307 0.000 1.192 36 Y CA 1.962 59.969 58.100 -0.155 0.000 1.176 36 Y CB -0.510 37.792 38.460 -0.263 0.000 0.969 36 Y HN 0.214 nan 8.280 nan 0.000 0.519 37 F N 0.125 120.116 119.950 0.067 0.000 2.769 37 F HA 0.064 4.590 4.527 -0.002 0.000 0.304 37 F C 1.977 177.708 175.800 -0.114 0.000 1.158 37 F CA 0.106 58.091 58.000 -0.024 0.000 1.398 37 F CB -0.397 38.654 39.000 0.086 0.000 1.094 37 F HN -0.095 nan 8.300 nan 0.000 0.553 38 K N 1.018 121.385 120.400 -0.055 0.000 2.044 38 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 38 K C 1.432 177.973 176.600 -0.097 0.000 1.049 38 K CA 1.780 58.025 56.287 -0.071 0.000 0.927 38 K CB -0.465 31.984 32.500 -0.086 0.000 0.713 38 K HN 0.168 nan 8.250 nan 0.000 0.443 39 D N 0.144 120.450 120.400 -0.157 0.000 2.149 39 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 39 D C 1.852 178.099 176.300 -0.090 0.000 0.972 39 D CA 0.407 54.327 54.000 -0.133 0.000 0.835 39 D CB -0.274 40.421 40.800 -0.175 0.000 0.966 39 D HN 0.054 nan 8.370 nan 0.000 0.476 40 L N 1.370 122.556 121.223 -0.061 0.000 2.021 40 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 40 L C 2.099 178.954 176.870 -0.026 0.000 1.074 40 L CA 2.014 56.855 54.840 0.002 0.000 0.760 40 L CB -1.052 41.093 42.059 0.143 0.000 0.889 40 L HN 0.005 nan 8.230 nan 0.000 0.433 41 A N -0.813 121.987 122.820 -0.032 0.000 1.877 41 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 41 A C 2.287 179.816 177.584 -0.090 0.000 1.186 41 A CA 1.929 53.920 52.037 -0.076 0.000 0.620 41 A CB -0.905 18.044 19.000 -0.086 0.000 0.822 41 A HN 0.502 nan 8.150 nan 0.000 0.443 42 L N -0.550 120.625 121.223 -0.080 0.000 1.971 42 L HA -0.311 4.028 4.340 -0.002 0.000 0.215 42 L C 2.903 179.733 176.870 -0.066 0.000 1.072 42 L CA 1.708 56.502 54.840 -0.075 0.000 0.758 42 L CB -0.692 41.324 42.059 -0.072 0.000 0.889 42 L HN 0.377 nan 8.230 nan 0.000 0.433 43 Q N -0.168 119.594 119.800 -0.063 0.000 2.173 43 Q HA -0.193 4.146 4.340 -0.002 0.000 0.208 43 Q C 1.895 177.863 176.000 -0.052 0.000 0.989 43 Q CA 1.684 57.454 55.803 -0.056 0.000 0.872 43 Q CB -0.383 28.322 28.738 -0.054 0.000 0.909 43 Q HN 0.557 nan 8.270 nan 0.000 0.420 44 L N 0.160 121.346 121.223 -0.062 0.000 2.857 44 L HA 0.214 4.553 4.340 -0.002 0.000 0.249 44 L C 0.244 177.066 176.870 -0.079 0.000 1.172 44 L CA -0.630 54.172 54.840 -0.063 0.000 0.980 44 L CB 0.063 42.078 42.059 -0.073 0.000 1.299 44 L HN -0.048 nan 8.230 nan 0.000 0.535 45 N N 1.175 119.821 118.700 -0.089 0.000 2.365 45 N HA -0.127 4.612 4.740 -0.002 0.000 0.265 45 N C 0.712 176.193 175.510 -0.048 0.000 1.288 45 N CA 0.929 53.894 53.050 -0.141 0.000 0.869 45 N CB -0.072 38.341 38.487 -0.125 0.000 1.071 45 N HN 0.226 nan 8.380 nan 0.000 0.480 46 H N 0.451 119.483 119.070 -0.063 0.000 3.415 46 H HA -0.189 4.366 4.556 -0.002 0.000 0.213 46 H C 0.499 175.798 175.328 -0.049 0.000 1.091 46 H CA 1.490 57.507 56.048 -0.052 0.000 1.182 46 H CB -0.949 28.787 29.762 -0.044 0.000 1.160 46 H HN 0.640 nan 8.280 nan 0.000 0.319 47 K N 0.365 120.778 120.400 0.021 0.000 2.190 47 K HA 0.523 4.842 4.320 -0.002 0.000 0.202 47 K C 0.835 177.413 176.600 -0.037 0.000 1.045 47 K CA 1.053 57.335 56.287 -0.008 0.000 0.976 47 K CB 0.980 33.467 32.500 -0.020 0.000 0.849 47 K HN 0.232 nan 8.250 nan 0.000 0.468 48 A N 0.436 123.214 122.820 -0.070 0.000 2.549 48 A HA 0.739 5.058 4.320 -0.002 0.000 0.297 48 A C -1.624 175.881 177.584 -0.132 0.000 1.061 48 A CA -0.832 51.154 52.037 -0.086 0.000 0.690 48 A CB 1.545 20.494 19.000 -0.085 0.000 1.287 48 A HN 0.120 nan 8.150 nan 0.000 0.402 49 A N 1.222 123.960 122.820 -0.136 0.000 2.302 49 A HA 0.573 4.892 4.320 -0.002 0.000 0.295 49 A C -0.284 177.121 177.584 -0.297 0.000 1.235 49 A CA -0.253 51.653 52.037 -0.219 0.000 0.876 49 A CB -0.141 18.794 19.000 -0.108 0.000 1.133 49 A HN 1.219 nan 8.150 nan 0.000 0.533 50 V N 4.041 123.732 119.914 -0.373 0.000 2.406 50 V HA 0.230 4.349 4.120 -0.002 0.000 0.272 50 V C -0.884 174.907 176.094 -0.505 0.000 1.043 50 V CA -0.022 62.087 62.300 -0.319 0.000 0.915 50 V CB 0.152 31.864 31.823 -0.186 0.000 0.988 50 V HN 0.730 nan 8.190 nan 0.000 0.466 51 Y N 2.573 122.711 120.300 -0.270 0.000 2.328 51 Y HA 0.649 5.198 4.550 -0.002 0.000 0.337 51 Y C 0.764 176.483 175.900 -0.301 0.000 0.966 51 Y CA -0.499 57.431 58.100 -0.283 0.000 1.136 51 Y CB 2.045 40.332 38.460 -0.289 0.000 1.170 51 Y HN 0.675 nan 8.280 nan 0.000 0.470 52 G N 4.007 112.739 108.800 -0.113 0.000 2.384 52 G HA2 0.495 4.454 3.960 -0.002 0.000 0.316 52 G HA3 0.495 4.454 3.960 -0.002 0.000 0.316 52 G C -1.177 173.661 174.900 -0.104 0.000 1.160 52 G CA -0.324 44.815 45.100 0.065 0.000 0.936 52 G HN 0.391 nan 8.290 nan 0.000 0.455 53 F N 0.798 120.686 119.950 -0.104 0.000 2.375 53 F HA 0.348 4.874 4.527 -0.002 0.000 0.333 53 F C 1.238 177.048 175.800 0.017 0.000 1.104 53 F CA -0.153 57.734 58.000 -0.188 0.000 1.149 53 F CB 1.134 39.830 39.000 -0.506 0.000 1.190 53 F HN 0.460 nan 8.300 nan 0.000 0.533 54 H N 1.215 120.532 119.070 0.413 0.000 2.505 54 H HA 0.169 4.723 4.556 -0.002 0.000 0.351 54 H C -0.687 174.781 175.328 0.233 0.000 1.151 54 H CA -1.055 55.149 56.048 0.259 0.000 1.339 54 H CB 0.747 30.649 29.762 0.233 0.000 1.483 54 H HN 0.480 nan 8.280 nan 0.000 0.558 55 F N 2.671 122.614 119.950 -0.011 0.000 2.541 55 F HA 0.131 4.657 4.527 -0.001 0.000 0.378 55 F C -0.468 175.232 175.800 -0.166 0.000 1.068 55 F CA -0.413 57.449 58.000 -0.230 0.000 1.199 55 F CB -0.181 38.394 39.000 -0.709 0.000 1.091 55 F HN 0.339 nan 8.300 nan 0.000 0.555 56 I N 7.285 127.223 120.570 -1.053 0.000 2.325 56 I HA 0.091 4.260 4.170 -0.002 0.000 0.291 56 I C 0.895 176.301 176.117 -1.185 0.000 1.019 56 I CA -0.001 60.691 61.300 -1.014 0.000 1.302 56 I CB 1.246 38.589 38.000 -1.095 0.000 1.401 56 I HN 0.671 nan 8.210 nan 0.000 0.485 57 E N 3.461 123.250 120.200 -0.684 0.000 2.347 57 E HA -0.092 4.257 4.350 -0.002 0.000 0.196 57 E C 0.028 176.452 176.600 -0.293 0.000 1.008 57 E CA 0.511 56.661 56.400 -0.415 0.000 0.852 57 E CB 0.133 29.778 29.700 -0.092 0.000 0.783 57 E HN 0.606 nan 8.360 nan 0.000 0.505 58 E N 0.901 120.907 120.200 -0.324 0.000 2.409 58 E HA -0.033 4.316 4.350 -0.002 0.000 0.257 58 E C 0.457 176.920 176.600 -0.229 0.000 1.150 58 E CA -0.073 56.195 56.400 -0.219 0.000 0.942 58 E CB 0.481 30.063 29.700 -0.196 0.000 0.979 58 E HN -0.057 nan 8.360 nan 0.000 0.447 59 D N 0.107 120.432 120.400 -0.125 0.000 2.264 59 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 59 D C 1.268 177.502 176.300 -0.110 0.000 0.966 59 D CA 1.042 54.995 54.000 -0.078 0.000 0.864 59 D CB -0.128 40.654 40.800 -0.030 0.000 0.933 59 D HN 0.370 nan 8.370 nan 0.000 0.499 60 S N 0.517 116.126 115.700 -0.152 0.000 2.701 60 S HA -0.029 4.440 4.470 -0.002 0.000 0.220 60 S C 1.681 176.117 174.600 -0.272 0.000 0.954 60 S CA -0.369 57.733 58.200 -0.164 0.000 0.936 60 S CB -0.169 62.947 63.200 -0.141 0.000 0.777 60 S HN 0.320 nan 8.310 nan 0.000 0.518 61 R N 1.156 121.431 120.500 -0.374 0.000 2.140 61 R HA -0.157 4.182 4.340 -0.002 0.000 0.250 61 R C 1.571 177.525 176.300 -0.577 0.000 1.150 61 R CA 1.795 57.509 56.100 -0.644 0.000 0.966 61 R CB -0.932 28.914 30.300 -0.757 0.000 0.869 61 R HN 0.384 nan 8.270 nan 0.000 0.445 62 I N 1.364 121.795 120.570 -0.231 0.000 2.163 62 I HA -0.160 4.009 4.170 -0.002 0.000 0.240 62 I C 2.528 178.584 176.117 -0.102 0.000 1.081 62 I CA 1.299 62.565 61.300 -0.057 0.000 1.353 62 I CB -1.152 36.835 38.000 -0.021 0.000 1.054 62 I HN 0.230 nan 8.210 nan 0.000 0.407 63 E N 0.925 121.045 120.200 -0.133 0.000 2.085 63 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 63 E C 2.192 178.707 176.600 -0.141 0.000 0.994 63 E CA 1.215 57.541 56.400 -0.123 0.000 0.801 63 E CB -0.212 29.425 29.700 -0.105 0.000 0.743 63 E HN 0.542 nan 8.360 nan 0.000 0.453 64 Q N -0.994 118.677 119.800 -0.215 0.000 2.170 64 Q HA -0.180 4.159 4.340 -0.002 0.000 0.203 64 Q C 1.967 177.871 176.000 -0.160 0.000 0.976 64 Q CA 1.147 56.816 55.803 -0.224 0.000 0.858 64 Q CB -0.178 28.345 28.738 -0.358 0.000 0.907 64 Q HN 0.354 nan 8.270 nan 0.000 0.433 65 Y N -0.243 119.949 120.300 -0.181 0.000 2.184 65 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 65 Y C 2.343 178.087 175.900 -0.261 0.000 1.129 65 Y CA 0.317 58.245 58.100 -0.286 0.000 1.144 65 Y CB -0.581 37.682 38.460 -0.329 0.000 0.995 65 Y HN -0.129 nan 8.280 nan 0.000 0.513 66 V N -0.834 119.044 119.914 -0.061 0.000 2.407 66 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 66 V C 2.541 178.542 176.094 -0.155 0.000 1.055 66 V CA 2.033 64.229 62.300 -0.174 0.000 1.049 66 V CB -0.973 30.747 31.823 -0.172 0.000 0.662 66 V HN 0.464 nan 8.190 nan 0.000 0.455 67 S N 0.188 115.832 115.700 -0.094 0.000 2.368 67 S HA -0.251 4.218 4.470 -0.002 0.000 0.224 67 S C 2.185 176.760 174.600 -0.041 0.000 1.029 67 S CA 1.785 59.944 58.200 -0.069 0.000 0.988 67 S CB -0.255 62.912 63.200 -0.054 0.000 0.838 67 S HN 0.482 nan 8.310 nan 0.000 0.462 68 R N 1.232 121.744 120.500 0.020 0.000 2.081 68 R HA 0.151 4.490 4.340 -0.002 0.000 0.235 68 R C 2.145 178.457 176.300 0.021 0.000 1.131 68 R CA 1.849 58.005 56.100 0.093 0.000 0.960 68 R CB -1.108 29.369 30.300 0.295 0.000 0.856 68 R HN 0.601 nan 8.270 nan 0.000 0.436 69 I N 0.267 120.790 120.570 -0.079 0.000 2.151 69 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 69 I C 2.026 177.962 176.117 -0.302 0.000 1.080 69 I CA 2.135 63.184 61.300 -0.419 0.000 1.339 69 I CB -0.613 36.922 38.000 -0.774 0.000 1.039 69 I HN 0.434 nan 8.210 nan 0.000 0.409 70 T N -2.773 111.648 114.554 -0.222 0.000 3.055 70 T HA -0.026 4.323 4.350 -0.002 0.000 0.265 70 T C 1.594 176.298 174.700 0.006 0.000 1.111 70 T CA 0.483 62.536 62.100 -0.079 0.000 1.118 70 T CB -0.147 68.663 68.868 -0.097 0.000 0.909 70 T HN 0.334 nan 8.240 nan 0.000 0.501 71 E N 0.802 120.995 120.200 -0.012 0.000 2.106 71 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 71 E C 1.963 178.582 176.600 0.031 0.000 0.984 71 E CA 1.101 57.509 56.400 0.014 0.000 0.806 71 E CB -0.156 29.551 29.700 0.012 0.000 0.750 71 E HN 0.589 nan 8.360 nan 0.000 0.458 72 I N 0.005 120.590 120.570 0.025 0.000 2.584 72 I HA -0.126 4.043 4.170 -0.002 0.000 0.255 72 I C 1.487 177.665 176.117 0.102 0.000 1.145 72 I CA 0.606 61.922 61.300 0.028 0.000 1.462 72 I CB 0.376 38.319 38.000 -0.094 0.000 1.102 72 I HN -0.073 nan 8.210 nan 0.000 0.433 73 Q N 0.964 120.871 119.800 0.180 0.000 2.616 73 Q HA 0.222 4.561 4.340 -0.002 0.000 0.250 73 Q C -2.129 174.017 176.000 0.243 0.000 0.991 73 Q CA -1.741 54.209 55.803 0.246 0.000 0.707 73 Q CB 1.719 30.717 28.738 0.433 0.000 1.247 73 Q HN -0.007 nan 8.270 nan 0.000 0.491 74 P HA -0.101 nan 4.420 nan 0.000 0.218 74 P C -0.402 176.979 177.300 0.134 0.000 1.149 74 P CA 1.085 64.257 63.100 0.120 0.000 0.817 74 P CB 0.361 32.102 31.700 0.068 0.000 0.785 75 E N 0.034 120.274 120.200 0.067 0.000 2.156 75 E HA 0.406 4.755 4.350 -0.002 0.000 0.279 75 E C 0.847 177.292 176.600 -0.259 0.000 0.965 75 E CA -0.537 55.853 56.400 -0.017 0.000 0.789 75 E CB 0.603 30.282 29.700 -0.036 0.000 1.098 75 E HN -0.028 nan 8.360 nan 0.000 0.397 76 G N 3.846 112.458 108.800 -0.312 0.000 2.750 76 G HA2 0.183 4.142 3.960 -0.002 0.000 0.250 76 G HA3 0.183 4.142 3.960 -0.002 0.000 0.250 76 G C -1.930 172.770 174.900 -0.333 0.000 1.230 76 G CA -0.583 44.160 45.100 -0.595 0.000 0.883 76 G HN 0.346 nan 8.290 nan 0.000 0.573 77 P HA 0.272 nan 4.420 nan 0.000 0.276 77 P C -1.437 175.620 177.300 -0.405 0.000 1.252 77 P CA -0.289 62.667 63.100 -0.241 0.000 0.802 77 P CB 0.764 32.430 31.700 -0.057 0.000 1.035 78 Y N -0.772 119.590 120.300 0.102 0.000 2.360 78 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 78 Y C 0.379 176.393 175.900 0.190 0.000 1.039 78 Y CA -0.840 57.366 58.100 0.175 0.000 1.109 78 Y CB 1.954 40.481 38.460 0.112 0.000 1.201 78 Y HN -0.009 nan 8.280 nan 0.000 0.458 79 V N 5.222 125.368 119.914 0.387 0.000 2.398 79 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 79 V C -0.562 175.791 176.094 0.432 0.000 1.026 79 V CA -0.659 61.828 62.300 0.311 0.000 0.868 79 V CB 1.332 33.262 31.823 0.178 0.000 0.982 79 V HN 0.507 nan 8.190 nan 0.000 0.443 80 L N 4.700 126.174 121.223 0.418 0.000 2.319 80 L HA 0.745 5.084 4.340 -0.002 0.000 0.267 80 L C -0.618 176.542 176.870 0.483 0.000 1.011 80 L CA -0.321 54.821 54.840 0.503 0.000 0.818 80 L CB 1.950 44.220 42.059 0.351 0.000 1.316 80 L HN 0.640 nan 8.230 nan 0.000 0.432 81 L N 0.260 121.770 121.223 0.478 0.000 2.422 81 L HA 0.948 5.287 4.340 -0.002 0.000 0.264 81 L C -0.834 176.312 176.870 0.459 0.000 0.984 81 L CA -0.117 54.908 54.840 0.307 0.000 0.819 81 L CB 2.150 44.272 42.059 0.105 0.000 1.330 81 L HN 0.604 nan 8.230 nan 0.000 0.410 82 G N 1.870 110.877 108.800 0.346 0.000 2.591 82 G HA2 0.483 4.442 3.960 -0.002 0.000 0.306 82 G HA3 0.483 4.442 3.960 -0.002 0.000 0.306 82 G C -2.513 172.631 174.900 0.408 0.000 1.334 82 G CA -0.379 45.004 45.100 0.471 0.000 0.981 82 G HN 0.548 nan 8.290 nan 0.000 0.491 83 Y N 2.737 123.281 120.300 0.408 0.000 2.328 83 Y HA 0.559 5.108 4.550 -0.001 0.000 0.336 83 Y C 0.731 176.743 175.900 0.186 0.000 0.960 83 Y CA 0.136 58.413 58.100 0.295 0.000 1.134 83 Y CB 1.551 40.245 38.460 0.390 0.000 1.166 83 Y HN 1.178 nan 8.280 nan 0.000 0.464 84 S N 3.402 118.755 115.700 -0.579 0.000 3.961 84 S HA -0.362 4.107 4.470 -0.002 0.000 0.627 84 S C 1.603 176.102 174.600 -0.168 0.000 2.148 84 S CA 2.068 59.930 58.200 -0.563 0.000 4.099 84 S CB -1.662 60.893 63.200 -1.076 0.000 0.219 84 S HN 1.820 nan 8.310 nan 0.000 0.744 85 A N 0.865 123.521 122.820 -0.273 0.000 1.958 85 A HA 0.026 4.345 4.320 -0.002 0.000 0.221 85 A C 2.559 180.279 177.584 0.227 0.000 1.178 85 A CA 2.780 54.686 52.037 -0.219 0.000 0.642 85 A CB -1.711 16.849 19.000 -0.734 0.000 0.816 85 A HN 1.836 nan 8.150 nan 0.000 0.453 86 G N -1.093 107.895 108.800 0.313 0.000 2.509 86 G HA2 0.120 4.079 3.960 -0.002 0.000 0.218 86 G HA3 0.120 4.079 3.960 -0.002 0.000 0.218 86 G C 1.377 176.582 174.900 0.508 0.000 1.124 86 G CA 1.137 46.577 45.100 0.566 0.000 0.776 86 G HN 0.710 nan 8.290 nan 0.000 0.547 87 G N 1.260 110.294 108.800 0.391 0.000 2.421 87 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 87 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 87 G C 1.624 176.837 174.900 0.523 0.000 1.171 87 G CA 1.088 46.414 45.100 0.376 0.000 0.775 87 G HN 0.562 nan 8.290 nan 0.000 0.543 88 N N 0.233 119.279 118.700 0.576 0.000 2.149 88 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 88 N C 1.944 177.770 175.510 0.526 0.000 1.019 88 N CA 1.207 54.614 53.050 0.596 0.000 0.857 88 N CB -0.201 38.631 38.487 0.575 0.000 0.997 88 N HN 0.329 nan 8.380 nan 0.000 0.426 89 L N 0.683 122.232 121.223 0.543 0.000 2.095 89 L HA 0.175 4.513 4.340 -0.002 0.000 0.204 89 L C 2.084 178.988 176.870 0.056 0.000 1.080 89 L CA 1.225 56.341 54.840 0.460 0.000 0.759 89 L CB -0.789 41.636 42.059 0.609 0.000 0.914 89 L HN 0.120 nan 8.230 nan 0.000 0.439 90 A N -0.716 122.079 122.820 -0.043 0.000 1.933 90 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 90 A C 2.253 179.468 177.584 -0.615 0.000 1.175 90 A CA 1.740 53.412 52.037 -0.608 0.000 0.628 90 A CB -1.221 17.720 19.000 -0.098 0.000 0.814 90 A HN 0.575 nan 8.150 nan 0.000 0.444 91 F N 1.203 120.938 119.950 -0.358 0.000 2.043 91 F HA -0.245 4.282 4.527 -0.001 0.000 0.297 91 F C 2.343 177.963 175.800 -0.299 0.000 1.121 91 F CA 2.358 60.120 58.000 -0.396 0.000 1.199 91 F CB -0.128 38.945 39.000 0.123 0.000 0.968 91 F HN 0.240 nan 8.300 nan 0.000 0.478 92 E N 0.217 120.422 120.200 0.008 0.000 2.114 92 E HA -0.222 4.127 4.350 -0.002 0.000 0.199 92 E C 2.484 178.924 176.600 -0.268 0.000 1.008 92 E CA 1.669 58.022 56.400 -0.079 0.000 0.810 92 E CB -1.147 28.616 29.700 0.105 0.000 0.739 92 E HN 0.392 nan 8.360 nan 0.000 0.456 93 V N 0.967 120.640 119.914 -0.401 0.000 2.358 93 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 93 V C 2.590 178.404 176.094 -0.467 0.000 1.047 93 V CA 1.222 63.250 62.300 -0.453 0.000 1.035 93 V CB -0.474 30.926 31.823 -0.706 0.000 0.658 93 V HN 0.060 nan 8.190 nan 0.000 0.452 94 V N -0.433 119.110 119.914 -0.619 0.000 2.287 94 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 94 V C 2.455 178.281 176.094 -0.446 0.000 1.053 94 V CA 2.248 64.203 62.300 -0.574 0.000 1.027 94 V CB -0.720 30.627 31.823 -0.792 0.000 0.646 94 V HN 0.571 nan 8.190 nan 0.000 0.447 95 Q N -0.615 118.878 119.800 -0.511 0.000 2.050 95 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 95 Q C 2.462 178.316 176.000 -0.244 0.000 0.980 95 Q CA 1.803 57.377 55.803 -0.381 0.000 0.840 95 Q CB -0.412 28.084 28.738 -0.404 0.000 0.898 95 Q HN 0.682 nan 8.270 nan 0.000 0.424 96 A N 0.807 123.491 122.820 -0.227 0.000 1.883 96 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 96 A C 2.073 179.550 177.584 -0.178 0.000 1.186 96 A CA 1.802 53.736 52.037 -0.171 0.000 0.624 96 A CB -0.610 18.298 19.000 -0.153 0.000 0.822 96 A HN 0.319 nan 8.150 nan 0.000 0.444 97 M N -1.034 118.431 119.600 -0.225 0.000 2.065 97 M HA -0.197 4.282 4.480 -0.002 0.000 0.259 97 M C 2.127 178.341 176.300 -0.144 0.000 1.069 97 M CA 1.972 57.148 55.300 -0.206 0.000 1.110 97 M CB -0.560 31.881 32.600 -0.264 0.000 1.328 97 M HN 0.472 nan 8.290 nan 0.000 0.405 98 E N -0.122 119.989 120.200 -0.147 0.000 2.118 98 E HA -0.264 4.084 4.350 -0.002 0.000 0.195 98 E C 2.042 178.591 176.600 -0.085 0.000 0.992 98 E CA 1.089 57.426 56.400 -0.104 0.000 0.804 98 E CB -0.153 29.472 29.700 -0.125 0.000 0.741 98 E HN 0.345 nan 8.360 nan 0.000 0.458 99 Q N 1.240 120.979 119.800 -0.100 0.000 2.181 99 Q HA -0.149 4.190 4.340 -0.002 0.000 0.205 99 Q C 1.054 177.018 176.000 -0.060 0.000 0.980 99 Q CA 1.540 57.298 55.803 -0.076 0.000 0.862 99 Q CB 0.082 28.772 28.738 -0.080 0.000 0.905 99 Q HN 0.060 nan 8.270 nan 0.000 0.429 100 K N -1.761 118.599 120.400 -0.067 0.000 2.417 100 K HA 0.246 4.565 4.320 -0.002 0.000 0.196 100 K C 0.644 177.223 176.600 -0.036 0.000 1.023 100 K CA 0.459 56.713 56.287 -0.054 0.000 1.122 100 K CB 0.359 32.818 32.500 -0.069 0.000 0.850 100 K HN 0.343 nan 8.250 nan 0.000 0.521 101 G N 1.309 110.091 108.800 -0.031 0.000 2.176 101 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.253 101 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.253 101 G C 0.072 174.977 174.900 0.008 0.000 0.979 101 G CA -0.207 44.887 45.100 -0.011 0.000 0.641 101 G HN 0.164 nan 8.290 nan 0.000 0.530 102 L N 0.633 121.857 121.223 0.001 0.000 2.417 102 L HA 0.462 4.801 4.340 -0.002 0.000 0.268 102 L C 0.852 177.772 176.870 0.082 0.000 1.158 102 L CA -0.403 54.474 54.840 0.062 0.000 0.819 102 L CB 1.037 43.109 42.059 0.022 0.000 1.112 102 L HN 0.256 nan 8.230 nan 0.000 0.458 103 E N 2.171 122.461 120.200 0.149 0.000 2.081 103 E HA 0.257 4.606 4.350 -0.002 0.000 0.281 103 E C -1.322 175.401 176.600 0.205 0.000 0.986 103 E CA -0.640 55.831 56.400 0.119 0.000 0.796 103 E CB 1.255 30.995 29.700 0.066 0.000 1.085 103 E HN 0.337 nan 8.360 nan 0.000 0.398 104 V N 5.048 125.049 119.914 0.145 0.000 2.339 104 V HA -0.004 4.115 4.120 -0.002 0.000 0.261 104 V C 1.442 177.609 176.094 0.122 0.000 1.058 104 V CA 0.124 62.515 62.300 0.153 0.000 0.897 104 V CB 0.427 32.281 31.823 0.050 0.000 1.052 104 V HN 0.769 nan 8.190 nan 0.000 0.480 105 S N 2.738 118.517 115.700 0.133 0.000 2.406 105 S HA 0.008 4.477 4.470 -0.002 0.000 0.228 105 S C 0.295 174.987 174.600 0.153 0.000 1.020 105 S CA 0.563 58.833 58.200 0.116 0.000 0.965 105 S CB -0.059 63.196 63.200 0.091 0.000 0.798 105 S HN 0.762 nan 8.310 nan 0.000 0.488 106 D N -0.695 119.826 120.400 0.200 0.000 2.837 106 D HA 0.539 5.178 4.640 -0.002 0.000 0.220 106 D C -1.978 174.527 176.300 0.341 0.000 1.236 106 D CA -0.449 53.716 54.000 0.276 0.000 0.838 106 D CB 1.621 42.606 40.800 0.309 0.000 1.647 106 D HN 0.164 nan 8.370 nan 0.000 0.486 107 F N 2.651 122.692 119.950 0.151 0.000 2.499 107 F HA 0.562 5.087 4.527 -0.002 0.000 0.333 107 F C -1.652 174.212 175.800 0.107 0.000 1.138 107 F CA -1.133 56.919 58.000 0.087 0.000 0.945 107 F CB 0.745 39.751 39.000 0.009 0.000 1.181 107 F HN 0.293 nan 8.300 nan 0.000 0.435 108 I N 7.591 128.066 120.570 -0.158 0.000 2.312 108 I HA 0.346 4.515 4.170 -0.002 0.000 0.290 108 I C -0.428 175.357 176.117 -0.552 0.000 1.008 108 I CA -0.397 60.739 61.300 -0.273 0.000 1.226 108 I CB 1.039 38.970 38.000 -0.116 0.000 1.371 108 I HN 0.392 nan 8.210 nan 0.000 0.468 109 I N 7.129 127.360 120.570 -0.565 0.000 2.354 109 I HA 0.329 4.498 4.170 -0.002 0.000 0.286 109 I C -0.486 175.530 176.117 -0.169 0.000 1.007 109 I CA -0.801 60.198 61.300 -0.502 0.000 1.167 109 I CB 1.484 39.029 38.000 -0.759 0.000 1.320 109 I HN 0.196 nan 8.210 nan 0.000 0.458 110 V N 5.263 125.162 119.914 -0.025 0.000 2.328 110 V HA 0.196 4.315 4.120 -0.002 0.000 0.278 110 V C 0.313 176.460 176.094 0.088 0.000 1.021 110 V CA -0.180 62.153 62.300 0.056 0.000 0.838 110 V CB 0.944 32.913 31.823 0.243 0.000 0.999 110 V HN 0.896 nan 8.190 nan 0.000 0.447 111 D N 3.304 123.673 120.400 -0.052 0.000 2.800 111 D HA -0.171 4.468 4.640 -0.002 0.000 0.232 111 D C -0.038 176.253 176.300 -0.014 0.000 1.137 111 D CA 1.281 55.258 54.000 -0.038 0.000 0.718 111 D CB -0.662 40.150 40.800 0.019 0.000 1.084 111 D HN 1.008 nan 8.370 nan 0.000 0.432 112 A N 0.310 123.147 122.820 0.029 0.000 2.435 112 A HA 0.716 5.035 4.320 -0.002 0.000 0.304 112 A C -1.140 176.529 177.584 0.141 0.000 1.064 112 A CA -0.631 51.519 52.037 0.188 0.000 0.727 112 A CB 1.222 20.402 19.000 0.299 0.000 1.284 112 A HN 0.133 nan 8.150 nan 0.000 0.415 113 Y N 0.742 121.293 120.300 0.419 0.000 2.393 113 Y HA 0.467 5.016 4.550 -0.001 0.000 0.341 113 Y C 0.500 176.157 175.900 -0.406 0.000 0.988 113 Y CA -0.564 57.543 58.100 0.011 0.000 1.078 113 Y CB 1.942 40.399 38.460 -0.005 0.000 1.203 113 Y HN 0.740 nan 8.280 nan 0.000 0.453 114 K N 3.070 122.735 120.400 -1.225 0.000 2.451 114 K HA 0.053 4.372 4.320 -0.002 0.000 0.280 114 K C -0.494 175.735 176.600 -0.617 0.000 1.020 114 K CA -0.238 55.166 56.287 -1.472 0.000 1.008 114 K CB 0.428 31.916 32.500 -1.687 0.000 0.917 114 K HN 0.658 nan 8.250 nan 0.000 0.478 115 K N 4.155 124.284 120.400 -0.452 0.000 2.292 115 K HA 0.065 4.384 4.320 -0.002 0.000 0.270 115 K C -0.486 175.918 176.600 -0.326 0.000 1.062 115 K CA -0.471 55.615 56.287 -0.334 0.000 0.916 115 K CB 0.715 32.980 32.500 -0.392 0.000 1.166 115 K HN 0.679 nan 8.250 nan 0.000 0.458 116 D N 2.633 122.866 120.400 -0.278 0.000 2.392 116 D HA -0.092 4.547 4.640 -0.002 0.000 0.206 116 D C 0.043 176.229 176.300 -0.190 0.000 1.046 116 D CA 0.392 54.255 54.000 -0.228 0.000 0.865 116 D CB 0.226 40.900 40.800 -0.211 0.000 0.969 116 D HN 0.616 nan 8.370 nan 0.000 0.509 117 Q N 0.197 119.877 119.800 -0.200 0.000 2.496 117 Q HA 0.547 4.886 4.340 -0.002 0.000 0.286 117 Q C -0.837 175.032 176.000 -0.219 0.000 1.103 117 Q CA -0.959 54.738 55.803 -0.177 0.000 0.813 117 Q CB 1.545 30.204 28.738 -0.132 0.000 1.444 117 Q HN 0.013 nan 8.270 nan 0.000 0.443 118 S N 0.464 116.057 115.700 -0.179 0.000 2.610 118 S HA 0.661 5.130 4.470 -0.002 0.000 0.273 118 S C 0.230 174.748 174.600 -0.137 0.000 1.274 118 S CA -0.618 57.469 58.200 -0.187 0.000 1.023 118 S CB 0.284 63.394 63.200 -0.150 0.000 0.962 118 S HN 0.511 nan 8.310 nan 0.000 0.523 119 I N -0.699 119.796 120.570 -0.123 0.000 3.436 119 I HA 0.553 4.722 4.170 -0.002 0.000 0.300 119 I C 0.390 176.488 176.117 -0.031 0.000 1.131 119 I CA -1.066 60.199 61.300 -0.057 0.000 1.001 119 I CB 0.743 38.734 38.000 -0.014 0.000 1.305 119 I HN 0.455 nan 8.210 nan 0.000 0.494 120 T N 1.773 116.324 114.554 -0.004 0.000 2.907 120 T HA 0.517 4.866 4.350 -0.002 0.000 0.298 120 T C 0.077 174.798 174.700 0.036 0.000 1.017 120 T CA -0.275 61.831 62.100 0.010 0.000 1.118 120 T CB 0.623 69.496 68.868 0.007 0.000 0.948 120 T HN 0.766 nan 8.240 nan 0.000 0.531 121 A N 3.725 126.569 122.820 0.040 0.000 2.522 121 A HA 0.211 4.530 4.320 -0.002 0.000 0.256 121 A C 0.521 178.141 177.584 0.061 0.000 1.086 121 A CA -0.347 51.728 52.037 0.063 0.000 0.763 121 A CB -0.125 18.912 19.000 0.062 0.000 1.024 121 A HN 0.895 nan 8.150 nan 0.000 0.502 133 P HA 0.035 nan 4.420 nan 0.000 0.265 133 P C 0.639 177.951 177.300 0.020 0.000 1.187 133 P CA -0.110 63.000 63.100 0.016 0.000 0.766 133 P CB 0.845 32.554 31.700 0.014 0.000 0.820 134 E N 1.935 122.148 120.200 0.020 0.000 2.164 134 E HA -0.315 4.034 4.350 -0.002 0.000 0.206 134 E C 1.781 178.397 176.600 0.027 0.000 1.032 134 E CA 2.251 58.666 56.400 0.024 0.000 0.832 134 E CB -0.416 29.297 29.700 0.022 0.000 0.742 134 E HN 0.554 nan 8.360 nan 0.000 0.460 135 A N 0.410 123.245 122.820 0.025 0.000 1.859 135 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 135 A C 2.598 180.200 177.584 0.031 0.000 1.198 135 A CA 2.574 54.627 52.037 0.027 0.000 0.629 135 A CB -0.956 18.058 19.000 0.023 0.000 0.830 135 A HN 0.190 nan 8.150 nan 0.000 0.446 136 V N -0.243 119.687 119.914 0.028 0.000 2.307 136 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 136 V C 2.539 178.655 176.094 0.037 0.000 1.045 136 V CA 2.208 64.526 62.300 0.030 0.000 1.024 136 V CB -1.091 30.745 31.823 0.021 0.000 0.651 136 V HN 0.624 nan 8.190 nan 0.000 0.449 137 R N 0.694 121.215 120.500 0.035 0.000 2.134 137 R HA -0.276 4.063 4.340 -0.002 0.000 0.248 137 R C 2.513 178.845 176.300 0.053 0.000 1.143 137 R CA 2.339 58.464 56.100 0.041 0.000 0.957 137 R CB -0.473 29.849 30.300 0.035 0.000 0.867 137 R HN 0.721 nan 8.270 nan 0.000 0.441 138 E N -0.557 119.673 120.200 0.051 0.000 2.204 138 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 138 E C 1.220 177.862 176.600 0.070 0.000 0.989 138 E CA 1.808 58.242 56.400 0.057 0.000 0.824 138 E CB -0.023 29.706 29.700 0.048 0.000 0.756 138 E HN 0.402 nan 8.360 nan 0.000 0.477 139 T N 0.801 115.396 114.554 0.068 0.000 2.809 139 T HA -0.020 4.329 4.350 -0.002 0.000 0.260 139 T C 2.096 176.862 174.700 0.109 0.000 1.039 139 T CA 1.078 63.227 62.100 0.081 0.000 1.141 139 T CB -0.264 68.643 68.868 0.066 0.000 0.869 139 T HN 0.000 nan 8.240 nan 0.000 0.437 140 V N 1.389 121.362 119.914 0.099 0.000 2.392 140 V HA -0.102 4.017 4.120 -0.002 0.000 0.249 140 V C 2.307 178.509 176.094 0.179 0.000 1.059 140 V CA 1.343 63.713 62.300 0.117 0.000 1.051 140 V CB -0.430 31.432 31.823 0.066 0.000 0.658 140 V HN 0.380 nan 8.190 nan 0.000 0.455 141 M N -0.337 119.350 119.600 0.144 0.000 2.502 141 M HA 0.036 4.514 4.480 -0.002 0.000 0.243 141 M C 2.079 178.467 176.300 0.146 0.000 1.130 141 M CA 0.798 56.182 55.300 0.141 0.000 1.055 141 M CB -0.348 32.311 32.600 0.098 0.000 1.457 141 M HN 0.675 nan 8.290 nan 0.000 0.488 142 Q N -1.130 118.761 119.800 0.152 0.000 2.311 142 Q HA -0.116 4.222 4.340 -0.002 0.000 0.203 142 Q C 1.847 177.949 176.000 0.171 0.000 0.954 142 Q CA 1.091 56.980 55.803 0.144 0.000 0.885 142 Q CB -0.278 28.535 28.738 0.125 0.000 0.963 142 Q HN 0.350 nan 8.270 nan 0.000 0.471 143 K N 1.553 122.066 120.400 0.188 0.000 2.002 143 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 143 K C 2.192 178.895 176.600 0.172 0.000 1.048 143 K CA 1.626 58.018 56.287 0.175 0.000 0.930 143 K CB 0.016 32.509 32.500 -0.012 0.000 0.714 143 K HN 0.169 nan 8.250 nan 0.000 0.438 144 K N 0.179 120.669 120.400 0.150 0.000 2.063 144 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 144 K C 2.192 178.844 176.600 0.087 0.000 1.048 144 K CA 1.382 57.740 56.287 0.117 0.000 0.928 144 K CB -0.006 32.559 32.500 0.108 0.000 0.713 144 K HN -0.077 nan 8.250 nan 0.000 0.442 145 R N 0.319 120.881 120.500 0.104 0.000 2.120 145 R HA -0.060 4.279 4.340 -0.002 0.000 0.234 145 R C 2.327 178.700 176.300 0.121 0.000 1.123 145 R CA 1.076 57.232 56.100 0.095 0.000 0.975 145 R CB -1.187 29.171 30.300 0.095 0.000 0.866 145 R HN 0.361 nan 8.270 nan 0.000 0.446 146 C N -0.774 118.626 119.300 0.166 0.000 2.486 146 C HA 0.008 4.467 4.460 -0.002 0.000 0.279 146 C C 2.375 177.465 174.990 0.167 0.000 1.302 146 C CA 0.095 59.260 59.018 0.245 0.000 1.720 146 C CB -0.965 26.994 27.740 0.365 0.000 2.030 146 C HN 0.562 nan 8.230 nan 0.000 0.490 147 Y N 0.778 120.852 120.300 -0.378 0.000 2.145 147 Y HA -0.281 4.268 4.550 -0.002 0.000 0.286 147 Y C 2.731 178.511 175.900 -0.199 0.000 1.145 147 Y CA 1.571 59.145 58.100 -0.877 0.000 1.148 147 Y CB -0.251 37.677 38.460 -0.886 0.000 0.981 147 Y HN 0.447 nan 8.280 nan 0.000 0.507 148 Q N -0.102 119.706 119.800 0.013 0.000 2.152 148 Q HA -0.291 4.048 4.340 -0.002 0.000 0.206 148 Q C 2.063 178.165 176.000 0.170 0.000 0.985 148 Q CA 1.991 57.814 55.803 0.034 0.000 0.863 148 Q CB -0.195 28.549 28.738 0.010 0.000 0.904 148 Q HN 0.618 nan 8.270 nan 0.000 0.422 149 E N -0.176 120.127 120.200 0.171 0.000 2.190 149 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 149 E C 1.773 178.501 176.600 0.213 0.000 0.978 149 E CA 0.243 56.748 56.400 0.175 0.000 0.839 149 E CB -0.090 29.702 29.700 0.153 0.000 0.787 149 E HN 0.410 nan 8.360 nan 0.000 0.473 150 Y N -0.121 120.288 120.300 0.181 0.000 2.224 150 Y HA -0.204 4.346 4.550 -0.001 0.000 0.289 150 Y C 1.851 177.877 175.900 0.210 0.000 1.146 150 Y CA 2.072 60.312 58.100 0.232 0.000 1.182 150 Y CB -0.506 38.174 38.460 0.366 0.000 0.983 150 Y HN 0.223 nan 8.280 nan 0.000 0.524 151 W N 0.855 122.110 121.300 -0.076 0.000 2.408 151 W HA -0.094 4.564 4.660 -0.003 0.000 0.311 151 W C 2.615 179.036 176.519 -0.163 0.000 1.190 151 W CA 2.774 60.031 57.345 -0.148 0.000 1.321 151 W CB -0.896 28.509 29.460 -0.093 0.000 1.143 151 W HN 0.125 nan 8.180 nan 0.000 0.501 152 A N 0.754 123.638 122.820 0.106 0.000 1.929 152 A HA -0.389 3.930 4.320 -0.002 0.000 0.221 152 A C 1.773 179.224 177.584 -0.222 0.000 1.211 152 A CA 3.071 55.077 52.037 -0.053 0.000 0.657 152 A CB -1.274 17.778 19.000 0.087 0.000 0.827 152 A HN 0.605 nan 8.150 nan 0.000 0.462 153 Q N -0.781 118.900 119.800 -0.200 0.000 2.432 153 Q HA 0.333 4.672 4.340 -0.002 0.000 0.205 153 Q C 0.636 176.461 176.000 -0.291 0.000 0.945 153 Q CA 0.469 56.156 55.803 -0.194 0.000 0.924 153 Q CB -0.705 27.970 28.738 -0.106 0.000 1.016 153 Q HN 0.518 nan 8.270 nan 0.000 0.503 154 L N 1.244 122.185 121.223 -0.470 0.000 2.426 154 L HA 0.423 4.762 4.340 -0.002 0.000 0.271 154 L C -0.898 175.735 176.870 -0.395 0.000 1.169 154 L CA -0.084 54.462 54.840 -0.491 0.000 0.836 154 L CB 0.607 42.251 42.059 -0.692 0.000 1.112 154 L HN 0.249 nan 8.230 nan 0.000 0.465 155 I N 4.511 124.934 120.570 -0.247 0.000 2.468 155 I HA 0.300 4.469 4.170 -0.002 0.000 0.285 155 I C -0.675 175.383 176.117 -0.098 0.000 1.039 155 I CA -0.513 60.669 61.300 -0.197 0.000 1.074 155 I CB 1.562 39.474 38.000 -0.146 0.000 1.228 155 I HN 0.651 nan 8.210 nan 0.000 0.436 156 N N 6.153 124.781 118.700 -0.119 0.000 2.430 156 N HA 0.270 5.009 4.740 -0.002 0.000 0.265 156 N C -0.983 174.506 175.510 -0.035 0.000 1.100 156 N CA -0.374 52.654 53.050 -0.036 0.000 0.961 156 N CB 0.842 39.114 38.487 -0.357 0.000 1.075 156 N HN 0.530 nan 8.380 nan 0.000 0.478 157 E N 1.119 121.415 120.200 0.161 0.000 2.195 157 E HA 0.506 4.855 4.350 -0.002 0.000 0.271 157 E C 0.775 177.518 176.600 0.237 0.000 0.923 157 E CA -0.852 55.617 56.400 0.114 0.000 0.790 157 E CB 1.731 31.475 29.700 0.074 0.000 1.155 157 E HN 0.623 nan 8.360 nan 0.000 0.402 158 G N 2.579 111.466 108.800 0.145 0.000 2.574 158 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.286 158 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.286 158 G C -0.259 174.845 174.900 0.340 0.000 1.212 158 G CA 0.017 45.223 45.100 0.177 0.000 0.979 158 G HN 0.521 nan 8.290 nan 0.000 0.557 159 R N -0.343 120.334 120.500 0.296 0.000 2.905 159 R HA 0.778 5.117 4.340 -0.002 0.000 0.260 159 R C -0.076 176.306 176.300 0.138 0.000 1.086 159 R CA -0.351 55.924 56.100 0.290 0.000 0.978 159 R CB 1.492 31.891 30.300 0.165 0.000 1.215 159 R HN 1.174 nan 8.270 nan 0.000 0.480 160 I N -2.757 117.876 120.570 0.104 0.000 2.865 160 I HA 0.394 4.563 4.170 -0.002 0.000 0.302 160 I C 0.594 176.726 176.117 0.024 0.000 1.140 160 I CA -1.035 60.233 61.300 -0.055 0.000 1.021 160 I CB 2.858 40.720 38.000 -0.230 0.000 1.233 160 I HN 0.563 nan 8.210 nan 0.000 0.427 161 K N 1.982 122.379 120.400 -0.006 0.000 2.228 161 K HA 0.083 4.402 4.320 -0.002 0.000 0.202 161 K C 0.985 177.611 176.600 0.044 0.000 1.051 161 K CA 0.418 56.720 56.287 0.024 0.000 0.960 161 K CB 0.212 32.716 32.500 0.008 0.000 0.743 161 K HN 0.722 nan 8.250 nan 0.000 0.458 162 S N 2.073 117.795 115.700 0.037 0.000 2.642 162 S HA -0.064 4.405 4.470 -0.002 0.000 0.308 162 S C -0.297 174.364 174.600 0.101 0.000 1.255 162 S CA -0.426 57.821 58.200 0.079 0.000 1.057 162 S CB -0.068 63.184 63.200 0.086 0.000 0.785 162 S HN 0.303 nan 8.310 nan 0.000 0.500 163 N N 3.753 122.502 118.700 0.082 0.000 2.356 163 N HA 0.052 4.791 4.740 -0.002 0.000 0.252 163 N C -0.213 175.268 175.510 -0.049 0.000 1.241 163 N CA 0.572 53.620 53.050 -0.004 0.000 0.861 163 N CB 0.104 38.565 38.487 -0.043 0.000 1.075 163 N HN 0.554 nan 8.380 nan 0.000 0.461 164 I N 2.207 122.702 120.570 -0.124 0.000 2.336 164 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 164 I C -0.240 175.595 176.117 -0.471 0.000 0.991 164 I CA -0.632 60.584 61.300 -0.140 0.000 1.227 164 I CB 0.653 38.704 38.000 0.086 0.000 1.366 164 I HN 0.342 nan 8.210 nan 0.000 0.466 165 H N 5.919 124.943 119.070 -0.077 0.000 2.638 165 H HA 0.249 4.804 4.556 -0.002 0.000 0.303 165 H C -0.859 174.438 175.328 -0.052 0.000 1.034 165 H CA -0.453 55.600 56.048 0.009 0.000 1.225 165 H CB 0.860 30.593 29.762 -0.048 0.000 1.394 165 H HN 0.397 nan 8.280 nan 0.000 0.477 166 F N 5.028 124.928 119.950 -0.084 0.000 2.375 166 F HA 0.368 4.894 4.527 -0.002 0.000 0.362 166 F C -0.743 175.128 175.800 0.119 0.000 1.129 166 F CA -1.127 56.832 58.000 -0.070 0.000 1.154 166 F CB 0.036 39.011 39.000 -0.041 0.000 1.205 166 F HN 0.422 nan 8.300 nan 0.000 0.513 167 I N 7.071 127.316 120.570 -0.542 0.000 2.307 167 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 167 I C -0.197 175.445 176.117 -0.791 0.000 1.021 167 I CA -0.548 60.442 61.300 -0.516 0.000 1.224 167 I CB 0.821 38.661 38.000 -0.266 0.000 1.376 167 I HN 0.576 nan 8.210 nan 0.000 0.470 168 E N 5.635 125.375 120.200 -0.766 0.000 2.267 168 E HA 0.731 5.080 4.350 -0.002 0.000 0.258 168 E C -0.329 176.115 176.600 -0.259 0.000 1.074 168 E CA -1.112 54.988 56.400 -0.501 0.000 0.915 168 E CB 1.095 30.678 29.700 -0.195 0.000 1.186 168 E HN 0.548 nan 8.360 nan 0.000 0.439 169 A N 0.520 123.217 122.820 -0.204 0.000 2.498 169 A HA 0.312 4.631 4.320 -0.002 0.000 0.239 169 A C 1.109 178.600 177.584 -0.155 0.000 1.068 169 A CA 0.262 52.182 52.037 -0.196 0.000 0.766 169 A CB 0.116 18.939 19.000 -0.295 0.000 1.003 169 A HN 0.790 nan 8.150 nan 0.000 0.497 170 G N 1.004 109.681 108.800 -0.204 0.000 2.572 170 G HA2 0.226 4.185 3.960 -0.002 0.000 0.216 170 G HA3 0.226 4.185 3.960 -0.002 0.000 0.216 170 G C 0.401 175.231 174.900 -0.117 0.000 1.133 170 G CA 0.298 45.272 45.100 -0.210 0.000 0.791 170 G HN 0.646 nan 8.290 nan 0.000 0.538 171 I N 0.537 121.057 120.570 -0.083 0.000 2.382 171 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 171 I C -0.857 175.313 176.117 0.088 0.000 1.002 171 I CA -0.347 60.948 61.300 -0.008 0.000 1.135 171 I CB 2.012 39.997 38.000 -0.024 0.000 1.288 171 I HN -0.063 nan 8.210 nan 0.000 0.448 172 Q N 4.713 124.569 119.800 0.094 0.000 2.397 172 Q HA 0.280 4.619 4.340 -0.002 0.000 0.260 172 Q C -0.566 175.477 176.000 0.070 0.000 1.002 172 Q CA -0.462 55.438 55.803 0.162 0.000 0.716 172 Q CB 2.120 30.959 28.738 0.168 0.000 1.258 172 Q HN 0.729 nan 8.270 nan 0.000 0.477 173 T N -0.031 114.538 114.554 0.025 0.000 3.332 173 T HA 0.340 4.689 4.350 -0.002 0.000 0.385 173 T C 0.272 174.944 174.700 -0.047 0.000 1.695 173 T CA -0.306 61.789 62.100 -0.007 0.000 1.397 173 T CB 0.255 69.124 68.868 0.002 0.000 1.100 173 T HN 0.765 nan 8.240 nan 0.000 0.669 174 E N -0.049 120.124 120.200 -0.044 0.000 1.138 174 E HA -0.117 4.232 4.350 -0.002 0.000 0.200 174 E C -0.480 176.089 176.600 -0.052 0.000 0.797 174 E CA 0.010 56.380 56.400 -0.051 0.000 0.854 174 E CB -1.826 27.834 29.700 -0.066 0.000 4.724 174 E HN 0.494 nan 8.360 nan 0.000 0.561 175 T N 2.355 116.881 114.554 -0.047 0.000 2.452 175 T HA -0.107 4.242 4.350 -0.002 0.000 0.437 175 T C 0.131 174.803 174.700 -0.046 0.000 1.090 175 T CA 1.405 63.482 62.100 -0.038 0.000 3.910 175 T CB -0.886 67.987 68.868 0.008 0.000 0.584 175 T HN 0.244 nan 8.240 nan 0.000 0.203 176 S N 3.044 118.703 115.700 -0.069 0.000 3.072 176 S HA 0.331 4.800 4.470 -0.002 0.000 0.306 176 S C 2.047 176.602 174.600 -0.075 0.000 1.207 176 S CA -0.294 57.867 58.200 -0.066 0.000 1.008 176 S CB 0.524 63.682 63.200 -0.070 0.000 1.390 176 S HN 0.895 nan 8.310 nan 0.000 0.523 177 G N 3.269 112.035 108.800 -0.056 0.000 3.324 177 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.227 177 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.227 177 G C 1.549 176.410 174.900 -0.065 0.000 1.063 177 G CA 1.254 46.324 45.100 -0.051 0.000 0.709 177 G HN 0.800 nan 8.290 nan 0.000 0.694 178 A N 0.118 122.894 122.820 -0.073 0.000 1.923 178 A HA -0.299 4.020 4.320 -0.002 0.000 0.222 178 A C 2.379 179.896 177.584 -0.111 0.000 1.258 178 A CA 2.758 54.743 52.037 -0.087 0.000 0.670 178 A CB -0.572 18.378 19.000 -0.083 0.000 0.834 178 A HN 0.472 nan 8.150 nan 0.000 0.470 179 M N -1.055 118.456 119.600 -0.148 0.000 2.082 179 M HA -0.175 4.304 4.480 -0.002 0.000 0.258 179 M C 2.038 178.269 176.300 -0.114 0.000 1.071 179 M CA 2.202 57.366 55.300 -0.227 0.000 1.103 179 M CB -0.473 31.872 32.600 -0.424 0.000 1.307 179 M HN 0.224 nan 8.290 nan 0.000 0.409 180 V N 0.571 120.445 119.914 -0.067 0.000 2.546 180 V HA -0.285 3.834 4.120 -0.002 0.000 0.254 180 V C 2.027 178.109 176.094 -0.020 0.000 1.076 180 V CA 1.620 63.926 62.300 0.010 0.000 1.087 180 V CB -0.961 30.877 31.823 0.024 0.000 0.674 180 V HN 0.508 nan 8.190 nan 0.000 0.470 181 L N -0.943 120.242 121.223 -0.063 0.000 2.478 181 L HA -0.014 4.325 4.340 -0.002 0.000 0.223 181 L C 1.746 178.529 176.870 -0.145 0.000 1.140 181 L CA 0.541 55.325 54.840 -0.093 0.000 0.842 181 L CB -0.352 41.651 42.059 -0.093 0.000 0.953 181 L HN 0.265 nan 8.230 nan 0.000 0.452 182 Q N 0.316 120.029 119.800 -0.145 0.000 2.211 182 Q HA 0.092 4.431 4.340 -0.002 0.000 0.231 182 Q C 0.795 176.572 176.000 -0.371 0.000 0.865 182 Q CA 0.325 55.979 55.803 -0.249 0.000 0.997 182 Q CB 0.301 28.935 28.738 -0.173 0.000 1.101 182 Q HN 0.335 nan 8.270 nan 0.000 0.468 183 K N -1.298 118.913 120.400 -0.315 0.000 2.387 183 K HA 0.024 4.343 4.320 -0.002 0.000 0.198 183 K C -0.416 176.088 176.600 -0.160 0.000 1.022 183 K CA -0.028 55.994 56.287 -0.442 0.000 1.128 183 K CB 0.339 32.722 32.500 -0.194 0.000 0.853 183 K HN 0.204 nan 8.250 nan 0.000 0.523 184 W N 0.187 121.344 121.300 -0.239 0.000 1.619 184 W HA -0.325 4.335 4.660 -0.001 0.000 0.250 184 W C 1.053 177.500 176.519 -0.120 0.000 1.014 184 W CA 0.598 57.887 57.345 -0.094 0.000 0.427 184 W CB -2.145 27.340 29.460 0.041 0.000 2.027 184 W HN 0.207 nan 8.180 nan 0.000 1.216 185 Q N 0.762 120.369 119.800 -0.322 0.000 2.133 185 Q HA -0.243 4.096 4.340 -0.002 0.000 0.208 185 Q C 1.499 177.351 176.000 -0.246 0.000 0.991 185 Q CA 2.084 57.455 55.803 -0.720 0.000 0.867 185 Q CB -0.645 27.654 28.738 -0.731 0.000 0.911 185 Q HN 0.570 nan 8.270 nan 0.000 0.417 186 D N -0.103 120.219 120.400 -0.129 0.000 2.328 186 D HA 0.110 4.749 4.640 -0.002 0.000 0.226 186 D C 0.993 177.324 176.300 0.052 0.000 1.066 186 D CA 0.655 54.627 54.000 -0.047 0.000 0.861 186 D CB 0.180 40.935 40.800 -0.075 0.000 0.912 186 D HN 0.278 nan 8.370 nan 0.000 0.521 187 A N -0.319 122.595 122.820 0.157 0.000 2.390 187 A HA 0.611 4.930 4.320 -0.002 0.000 0.232 187 A C 1.076 178.883 177.584 0.370 0.000 1.233 187 A CA 0.034 52.276 52.037 0.342 0.000 0.907 187 A CB 0.131 19.440 19.000 0.514 0.000 0.967 187 A HN 0.297 nan 8.150 nan 0.000 0.512 188 A N 0.091 123.066 122.820 0.259 0.000 2.260 188 A HA 0.530 4.849 4.320 -0.002 0.000 0.312 188 A C 0.552 178.223 177.584 0.145 0.000 1.321 188 A CA -0.277 51.900 52.037 0.233 0.000 0.928 188 A CB 0.251 19.421 19.000 0.283 0.000 1.158 188 A HN 0.407 nan 8.150 nan 0.000 0.542 189 E N 1.192 121.467 120.200 0.125 0.000 2.274 189 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 189 E C 0.933 177.579 176.600 0.076 0.000 0.996 189 E CA 1.394 57.844 56.400 0.083 0.000 0.840 189 E CB 0.339 30.078 29.700 0.065 0.000 0.772 189 E HN 0.848 nan 8.360 nan 0.000 0.491 190 E N -1.725 118.529 120.200 0.091 0.000 3.679 190 E HA 0.268 4.617 4.350 -0.002 0.000 0.210 190 E C -0.263 176.390 176.600 0.089 0.000 1.188 190 E CA 0.360 56.804 56.400 0.075 0.000 0.805 190 E CB 0.099 29.837 29.700 0.064 0.000 3.183 190 E HN 0.072 nan 8.360 nan 0.000 0.562 191 G N -0.541 108.307 108.800 0.081 0.000 2.412 191 G HA2 0.467 4.426 3.960 -0.002 0.000 0.318 191 G HA3 0.467 4.426 3.960 -0.002 0.000 0.318 191 G C -1.625 173.338 174.900 0.104 0.000 1.146 191 G CA -0.014 45.129 45.100 0.072 0.000 0.882 191 G HN 0.231 nan 8.290 nan 0.000 0.501 192 Y N 0.534 120.824 120.300 -0.016 0.000 2.433 192 Y HA 0.612 5.161 4.550 -0.002 0.000 0.337 192 Y C -0.478 175.414 175.900 -0.013 0.000 1.026 192 Y CA -0.660 57.436 58.100 -0.007 0.000 1.037 192 Y CB 1.993 40.478 38.460 0.041 0.000 1.245 192 Y HN 0.907 nan 8.280 nan 0.000 0.443 193 A N 4.956 127.322 122.820 -0.757 0.000 2.574 193 A HA 0.621 4.940 4.320 -0.002 0.000 0.297 193 A C -1.755 175.464 177.584 -0.609 0.000 1.062 193 A CA -0.740 51.003 52.037 -0.490 0.000 0.686 193 A CB 1.822 20.692 19.000 -0.216 0.000 1.285 193 A HN 0.762 nan 8.150 nan 0.000 0.403 194 E N 0.826 120.710 120.200 -0.528 0.000 2.288 194 E HA 0.753 5.102 4.350 -0.002 0.000 0.268 194 E C -2.099 174.214 176.600 -0.478 0.000 0.885 194 E CA -0.512 55.743 56.400 -0.241 0.000 0.767 194 E CB 1.655 31.476 29.700 0.201 0.000 1.220 194 E HN 0.603 nan 8.360 nan 0.000 0.427 195 Y N 0.769 121.015 120.300 -0.091 0.000 2.399 195 Y HA 0.228 4.777 4.550 -0.002 0.000 0.327 195 Y C -0.621 175.161 175.900 -0.196 0.000 1.111 195 Y CA -1.027 57.004 58.100 -0.116 0.000 1.047 195 Y CB 2.508 40.897 38.460 -0.118 0.000 1.259 195 Y HN 0.355 nan 8.280 nan 0.000 0.434 196 T N 2.876 117.400 114.554 -0.049 0.000 2.729 196 T HA 0.427 4.776 4.350 -0.002 0.000 0.296 196 T C 0.740 175.268 174.700 -0.287 0.000 0.928 196 T CA -0.256 61.748 62.100 -0.160 0.000 1.045 196 T CB 0.818 69.593 68.868 -0.155 0.000 0.902 196 T HN 0.887 nan 8.240 nan 0.000 0.500 197 G N 1.872 110.487 108.800 -0.309 0.000 2.531 197 G HA2 0.561 4.519 3.960 -0.002 0.000 0.253 197 G HA3 0.561 4.519 3.960 -0.002 0.000 0.253 197 G C -1.253 173.256 174.900 -0.651 0.000 1.439 197 G CA -0.590 44.300 45.100 -0.349 0.000 1.056 197 G HN 0.661 nan 8.290 nan 0.000 0.555 198 Y N -1.064 119.157 120.300 -0.132 0.000 2.425 198 Y HA 0.567 5.116 4.550 -0.002 0.000 0.344 198 Y C 0.694 176.199 175.900 -0.658 0.000 0.969 198 Y CA 0.030 57.970 58.100 -0.266 0.000 1.052 198 Y CB 2.050 40.483 38.460 -0.045 0.000 1.215 198 Y HN 1.208 nan 8.280 nan 0.000 0.451 199 G N 0.661 108.894 108.800 -0.944 0.000 2.756 199 G HA2 0.236 4.195 3.960 -0.002 0.000 0.678 199 G HA3 0.236 4.195 3.960 -0.002 0.000 0.678 199 G C -0.632 174.007 174.900 -0.436 0.000 1.349 199 G CA -0.656 43.610 45.100 -1.391 0.000 0.847 199 G HN 1.049 nan 8.290 nan 0.000 0.548 200 A N -0.595 122.115 122.820 -0.183 0.000 2.249 200 A HA 0.718 5.037 4.320 -0.002 0.000 0.281 200 A C 1.346 179.024 177.584 0.157 0.000 1.127 200 A CA 1.145 53.227 52.037 0.074 0.000 0.833 200 A CB -0.011 19.071 19.000 0.137 0.000 1.140 200 A HN 1.344 nan 8.150 nan 0.000 0.502 201 H N 0.787 119.898 119.070 0.069 0.000 2.517 201 H HA -0.271 4.284 4.556 -0.001 0.000 0.292 201 H C 2.017 177.456 175.328 0.184 0.000 1.062 201 H CA 2.522 58.642 56.048 0.121 0.000 1.117 201 H CB -0.581 29.232 29.762 0.084 0.000 1.415 201 H HN 0.791 nan 8.280 nan 0.000 0.631 202 K N -0.066 120.512 120.400 0.295 0.000 2.137 202 K HA -0.239 4.080 4.320 -0.002 0.000 0.216 202 K C 0.354 177.138 176.600 0.306 0.000 1.052 202 K CA 2.379 58.818 56.287 0.252 0.000 0.939 202 K CB -0.373 32.231 32.500 0.173 0.000 0.724 202 K HN 0.452 nan 8.250 nan 0.000 0.465 203 D N -0.049 120.515 120.400 0.274 0.000 2.463 203 D HA 0.166 4.805 4.640 -0.002 0.000 0.224 203 D C 1.338 177.820 176.300 0.304 0.000 1.174 203 D CA 0.048 54.225 54.000 0.295 0.000 0.829 203 D CB 0.246 41.293 40.800 0.412 0.000 0.993 203 D HN 0.334 nan 8.370 nan 0.000 0.497 204 M N -0.282 119.440 119.600 0.203 0.000 2.236 204 M HA 0.054 4.533 4.480 -0.002 0.000 0.266 204 M C 1.475 177.824 176.300 0.082 0.000 1.070 204 M CA 1.145 56.524 55.300 0.132 0.000 1.137 204 M CB 0.277 32.947 32.600 0.117 0.000 1.378 204 M HN -0.013 nan 8.290 nan 0.000 0.426 205 L N -0.676 120.497 121.223 -0.083 0.000 2.857 205 L HA 0.243 4.582 4.340 -0.002 0.000 0.249 205 L C 0.042 176.800 176.870 -0.188 0.000 1.172 205 L CA -0.208 54.551 54.840 -0.135 0.000 0.980 205 L CB 0.134 42.048 42.059 -0.240 0.000 1.299 205 L HN 0.174 nan 8.230 nan 0.000 0.535 206 E N -0.722 119.415 120.200 -0.105 0.000 2.316 206 E HA 0.591 4.940 4.350 -0.002 0.000 0.258 206 E C 0.589 177.146 176.600 -0.071 0.000 0.952 206 E CA -0.227 56.091 56.400 -0.136 0.000 0.818 206 E CB 1.511 31.131 29.700 -0.132 0.000 1.260 206 E HN 0.050 nan 8.360 nan 0.000 0.416 207 G N 1.540 110.276 108.800 -0.106 0.000 2.634 207 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.309 207 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.309 207 G C 0.728 175.511 174.900 -0.195 0.000 1.265 207 G CA 1.120 46.139 45.100 -0.134 0.000 0.998 207 G HN 0.760 nan 8.290 nan 0.000 0.551 208 E N -0.129 119.854 120.200 -0.362 0.000 2.285 208 E HA 0.203 4.552 4.350 -0.002 0.000 0.194 208 E C 2.098 178.419 176.600 -0.464 0.000 0.997 208 E CA 1.405 57.509 56.400 -0.493 0.000 0.845 208 E CB -0.119 29.185 29.700 -0.661 0.000 0.782 208 E HN 0.441 nan 8.360 nan 0.000 0.491 209 F N 1.176 121.107 119.950 -0.030 0.000 2.743 209 F HA 0.347 4.873 4.527 -0.002 0.000 0.297 209 F C 2.247 178.020 175.800 -0.046 0.000 1.131 209 F CA 0.166 58.155 58.000 -0.018 0.000 1.426 209 F CB -0.247 38.785 39.000 0.054 0.000 1.116 209 F HN 0.098 nan 8.300 nan 0.000 0.583 210 A N -0.028 122.822 122.820 0.049 0.000 1.930 210 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 210 A C 2.296 179.868 177.584 -0.021 0.000 1.175 210 A CA 1.749 53.787 52.037 0.001 0.000 0.627 210 A CB -0.610 18.352 19.000 -0.063 0.000 0.815 210 A HN 0.397 nan 8.150 nan 0.000 0.443 211 E N -0.137 120.031 120.200 -0.054 0.000 2.028 211 E HA -0.191 4.158 4.350 -0.002 0.000 0.190 211 E C 2.003 178.544 176.600 -0.098 0.000 0.984 211 E CA 1.284 57.638 56.400 -0.077 0.000 0.800 211 E CB -0.117 29.524 29.700 -0.099 0.000 0.758 211 E HN 0.567 nan 8.360 nan 0.000 0.448 212 K N 0.308 120.618 120.400 -0.151 0.000 2.063 212 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 212 K C 1.890 178.406 176.600 -0.140 0.000 1.048 212 K CA 1.920 57.997 56.287 -0.350 0.000 0.928 212 K CB -0.099 32.008 32.500 -0.656 0.000 0.713 212 K HN 0.131 nan 8.250 nan 0.000 0.442 213 N N -0.358 118.368 118.700 0.043 0.000 2.300 213 N HA -0.058 4.681 4.740 -0.002 0.000 0.179 213 N C 1.615 177.141 175.510 0.027 0.000 1.016 213 N CA 0.589 53.712 53.050 0.123 0.000 0.876 213 N CB 0.049 38.611 38.487 0.124 0.000 0.979 213 N HN 0.162 nan 8.380 nan 0.000 0.432 214 A N 1.735 124.551 122.820 -0.007 0.000 1.908 214 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 214 A C 1.804 179.360 177.584 -0.046 0.000 1.181 214 A CA 1.400 53.418 52.037 -0.032 0.000 0.627 214 A CB -0.478 18.499 19.000 -0.039 0.000 0.818 214 A HN 0.286 nan 8.150 nan 0.000 0.445 215 N N 0.434 119.108 118.700 -0.045 0.000 2.205 215 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 215 N C 1.662 177.146 175.510 -0.044 0.000 1.015 215 N CA 1.707 54.732 53.050 -0.042 0.000 0.862 215 N CB -0.543 37.921 38.487 -0.037 0.000 0.986 215 N HN 0.637 nan 8.380 nan 0.000 0.429 216 I N 0.971 121.520 120.570 -0.035 0.000 2.142 216 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 216 I C 2.115 178.116 176.117 -0.194 0.000 1.078 216 I CA 1.040 62.281 61.300 -0.097 0.000 1.343 216 I CB -0.351 37.595 38.000 -0.090 0.000 1.046 216 I HN -0.017 nan 8.210 nan 0.000 0.405 217 I N 0.302 120.775 120.570 -0.162 0.000 2.179 217 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 217 I C 2.532 178.558 176.117 -0.152 0.000 1.088 217 I CA 1.191 62.384 61.300 -0.179 0.000 1.357 217 I CB -0.312 37.620 38.000 -0.113 0.000 1.051 217 I HN 0.204 nan 8.210 nan 0.000 0.409 218 L N 1.203 122.363 121.223 -0.105 0.000 2.013 218 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 218 L C 2.180 178.997 176.870 -0.089 0.000 1.073 218 L CA 2.002 56.791 54.840 -0.085 0.000 0.753 218 L CB -0.977 41.046 42.059 -0.061 0.000 0.890 218 L HN 0.257 nan 8.230 nan 0.000 0.432 219 N N -0.228 118.418 118.700 -0.090 0.000 2.120 219 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 219 N C 1.940 177.385 175.510 -0.109 0.000 1.024 219 N CA 1.925 54.932 53.050 -0.072 0.000 0.852 219 N CB -0.421 38.040 38.487 -0.043 0.000 1.003 219 N HN 0.427 nan 8.380 nan 0.000 0.424 220 I N 0.945 121.391 120.570 -0.207 0.000 2.142 220 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 220 I C 2.095 178.081 176.117 -0.219 0.000 1.078 220 I CA 0.884 61.991 61.300 -0.321 0.000 1.343 220 I CB -0.294 37.341 38.000 -0.609 0.000 1.046 220 I HN 0.063 nan 8.210 nan 0.000 0.405 221 L N 0.255 121.377 121.223 -0.168 0.000 2.013 221 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 221 L C 2.189 179.024 176.870 -0.058 0.000 1.073 221 L CA 1.461 56.243 54.840 -0.096 0.000 0.753 221 L CB -0.869 41.143 42.059 -0.078 0.000 0.890 221 L HN 0.305 nan 8.230 nan 0.000 0.432 222 D N 0.100 120.468 120.400 -0.054 0.000 2.218 222 D HA -0.155 4.484 4.640 -0.002 0.000 0.204 222 D C 2.046 178.337 176.300 -0.016 0.000 0.976 222 D CA 1.232 55.214 54.000 -0.029 0.000 0.853 222 D CB -0.041 40.744 40.800 -0.025 0.000 0.939 222 D HN 0.271 nan 8.370 nan 0.000 0.481 223 K N -0.150 120.239 120.400 -0.018 0.000 2.426 223 K HA 0.147 4.466 4.320 -0.002 0.000 0.193 223 K C 1.017 177.631 176.600 0.024 0.000 1.028 223 K CA -0.204 56.089 56.287 0.010 0.000 1.047 223 K CB 0.513 33.030 32.500 0.028 0.000 0.821 223 K HN 0.103 nan 8.250 nan 0.000 0.513 224 I N 0.000 120.577 120.570 0.012 0.000 2.984 224 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 224 I CA 0.000 61.322 61.300 0.037 0.000 1.566 224 I CB 0.000 38.017 38.000 0.028 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494