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 3env_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDEMKKAAG WAALKYVEKG SIVGVGTGST VNHFIDALGT MSEEIKGAVS DATA SEQUENCE SSVASTEKLE ALGIKIFDCN EVASLDIYVD GADEINADRE MIKGGGAALT DATA SEQUENCE REKIVAAIAD KFICIVDGTK AVDVLGTFPL PVEVIPMARS YVARQLVKLG DATA SEQUENCE GDPCYREGVI TDNGNVILDV YGMKITNPKQ LEDQINAIPG VVTVGLFAHR DATA SEQUENCE GADVVITGTP EGAKIEE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.027 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 Q N 0.204 120.020 119.800 0.027 0.000 2.484 3 Q HA 0.625 4.963 4.340 -0.004 0.000 0.285 3 Q C -0.874 175.150 176.000 0.039 0.000 1.097 3 Q CA -0.797 55.024 55.803 0.030 0.000 0.802 3 Q CB 1.927 30.676 28.738 0.019 0.000 1.444 3 Q HN 0.449 nan 8.270 nan 0.000 0.429 4 D N 0.579 121.009 120.400 0.050 0.000 2.333 4 D HA -0.022 4.616 4.640 -0.004 0.000 0.208 4 D C 0.719 177.018 176.300 -0.002 0.000 0.984 4 D CA 0.634 54.685 54.000 0.085 0.000 0.873 4 D CB 0.490 41.371 40.800 0.134 0.000 0.935 4 D HN 0.621 nan 8.370 nan 0.000 0.521 5 E N 0.007 120.198 120.200 -0.015 0.000 2.208 5 E HA 0.012 4.360 4.350 -0.004 0.000 0.193 5 E C 1.984 178.554 176.600 -0.050 0.000 0.988 5 E CA 0.448 56.818 56.400 -0.050 0.000 0.828 5 E CB 0.176 29.859 29.700 -0.029 0.000 0.763 5 E HN 0.206 nan 8.360 nan 0.000 0.478 6 M N 0.064 119.653 119.600 -0.019 0.000 2.193 6 M HA -0.085 4.393 4.480 -0.004 0.000 0.265 6 M C 2.010 178.313 176.300 0.005 0.000 1.071 6 M CA 1.070 56.368 55.300 -0.004 0.000 1.140 6 M CB 0.062 32.668 32.600 0.009 0.000 1.369 6 M HN -0.080 nan 8.290 nan 0.000 0.423 7 K N 0.371 120.781 120.400 0.017 0.000 2.103 7 K HA -0.228 4.090 4.320 -0.004 0.000 0.207 7 K C 1.961 178.561 176.600 0.001 0.000 1.048 7 K CA 1.444 57.774 56.287 0.071 0.000 0.930 7 K CB -0.122 32.491 32.500 0.188 0.000 0.716 7 K HN 0.171 nan 8.250 nan 0.000 0.444 8 K N 0.906 121.152 120.400 -0.258 0.000 1.973 8 K HA -0.149 4.168 4.320 -0.004 0.000 0.212 8 K C 2.072 178.709 176.600 0.061 0.000 1.047 8 K CA 1.449 57.474 56.287 -0.437 0.000 0.937 8 K CB -0.292 31.966 32.500 -0.404 0.000 0.721 8 K HN 0.095 nan 8.250 nan 0.000 0.440 9 A N 1.060 123.904 122.820 0.040 0.000 1.881 9 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 9 A C 2.447 180.138 177.584 0.178 0.000 1.215 9 A CA 2.788 54.888 52.037 0.105 0.000 0.648 9 A CB -1.540 17.483 19.000 0.039 0.000 0.832 9 A HN 0.574 nan 8.150 nan 0.000 0.455 10 A N -1.063 121.826 122.820 0.116 0.000 1.972 10 A HA 0.127 4.445 4.320 -0.004 0.000 0.219 10 A C 2.375 180.033 177.584 0.123 0.000 1.169 10 A CA 2.027 54.124 52.037 0.100 0.000 0.635 10 A CB -1.298 17.734 19.000 0.054 0.000 0.810 10 A HN 0.854 nan 8.150 nan 0.000 0.446 11 G N -1.690 107.206 108.800 0.161 0.000 2.404 11 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.215 11 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.215 11 G C 1.339 176.350 174.900 0.186 0.000 1.174 11 G CA 0.805 46.004 45.100 0.166 0.000 0.780 11 G HN 0.640 nan 8.290 nan 0.000 0.537 12 W N 1.084 122.472 121.300 0.148 0.000 2.374 12 W HA 0.139 4.796 4.660 -0.004 0.000 0.288 12 W C 2.922 179.523 176.519 0.137 0.000 1.218 12 W CA 1.050 58.466 57.345 0.118 0.000 1.245 12 W CB 0.068 29.559 29.460 0.051 0.000 1.126 12 W HN 0.265 nan 8.180 nan 0.000 0.545 13 A N -0.098 122.919 122.820 0.329 0.000 2.066 13 A HA 0.088 4.405 4.320 -0.004 0.000 0.218 13 A C 1.963 179.721 177.584 0.289 0.000 1.157 13 A CA 1.481 53.674 52.037 0.260 0.000 0.670 13 A CB -0.961 18.157 19.000 0.195 0.000 0.804 13 A HN 0.137 nan 8.150 nan 0.000 0.453 14 A N -0.899 122.079 122.820 0.264 0.000 2.239 14 A HA 0.210 4.528 4.320 -0.004 0.000 0.209 14 A C 1.829 179.680 177.584 0.444 0.000 1.171 14 A CA 1.123 53.299 52.037 0.233 0.000 0.768 14 A CB -0.425 18.517 19.000 -0.098 0.000 0.790 14 A HN 0.591 nan 8.150 nan 0.000 0.478 15 L N -0.761 120.697 121.223 0.391 0.000 2.375 15 L HA 0.056 4.394 4.340 -0.004 0.000 0.215 15 L C 2.035 179.030 176.870 0.209 0.000 1.108 15 L CA 1.250 56.260 54.840 0.284 0.000 0.830 15 L CB -0.243 41.870 42.059 0.089 0.000 0.959 15 L HN 0.260 nan 8.230 nan 0.000 0.457 16 K N -0.503 120.016 120.400 0.197 0.000 2.089 16 K HA -0.245 4.073 4.320 -0.004 0.000 0.210 16 K C 1.727 178.317 176.600 -0.018 0.000 1.048 16 K CA 2.180 58.498 56.287 0.050 0.000 0.926 16 K CB -0.772 31.702 32.500 -0.044 0.000 0.714 16 K HN 0.400 nan 8.250 nan 0.000 0.448 17 Y N 1.070 121.415 120.300 0.075 0.000 2.578 17 Y HA 0.011 4.560 4.550 -0.003 0.000 0.297 17 Y C 0.712 176.649 175.900 0.062 0.000 1.176 17 Y CA -0.300 57.832 58.100 0.055 0.000 1.315 17 Y CB 0.315 38.794 38.460 0.032 0.000 1.031 17 Y HN -0.231 nan 8.280 nan 0.000 0.524 18 V N 1.407 121.437 119.914 0.192 0.000 2.364 18 V HA 0.103 4.221 4.120 -0.004 0.000 0.272 18 V C -0.089 176.057 176.094 0.087 0.000 1.036 18 V CA -0.906 61.486 62.300 0.154 0.000 0.880 18 V CB 1.123 33.045 31.823 0.165 0.000 0.991 18 V HN 0.059 nan 8.190 nan 0.000 0.460 19 E N 4.584 124.828 120.200 0.074 0.000 2.290 19 E HA 0.139 4.487 4.350 -0.004 0.000 0.277 19 E C 0.244 176.866 176.600 0.035 0.000 1.035 19 E CA -0.195 56.233 56.400 0.046 0.000 0.873 19 E CB 0.524 30.249 29.700 0.041 0.000 1.029 19 E HN 0.509 nan 8.360 nan 0.000 0.419 20 K N 3.411 123.827 120.400 0.025 0.000 2.405 20 K HA 0.002 4.319 4.320 -0.004 0.000 0.273 20 K C 0.341 176.951 176.600 0.017 0.000 1.116 20 K CA 1.258 57.557 56.287 0.020 0.000 1.155 20 K CB -0.441 32.068 32.500 0.015 0.000 0.858 20 K HN 0.844 nan 8.250 nan 0.000 0.477 21 G N 2.514 111.325 108.800 0.019 0.000 2.140 21 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.211 21 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.211 21 G C -0.193 174.714 174.900 0.011 0.000 1.013 21 G CA 0.217 45.327 45.100 0.016 0.000 0.705 21 G HN 0.774 nan 8.290 nan 0.000 0.508 22 S N -1.120 114.590 115.700 0.017 0.000 2.726 22 S HA 0.849 5.316 4.470 -0.004 0.000 0.308 22 S C -0.012 174.596 174.600 0.014 0.000 1.115 22 S CA -1.097 57.105 58.200 0.004 0.000 0.965 22 S CB 2.298 65.506 63.200 0.013 0.000 1.145 22 S HN 0.544 nan 8.310 nan 0.000 0.532 23 I N 1.561 122.120 120.570 -0.018 0.000 2.365 23 I HA 0.366 4.534 4.170 -0.004 0.000 0.291 23 I C -0.904 175.243 176.117 0.051 0.000 1.004 23 I CA -0.723 60.583 61.300 0.010 0.000 1.311 23 I CB 1.553 39.476 38.000 -0.129 0.000 1.401 23 I HN 0.393 nan 8.210 nan 0.000 0.491 24 V N 5.500 125.473 119.914 0.099 0.000 2.398 24 V HA 0.447 4.565 4.120 -0.004 0.000 0.286 24 V C 0.708 176.881 176.094 0.131 0.000 1.026 24 V CA -0.763 61.608 62.300 0.117 0.000 0.868 24 V CB 1.352 33.269 31.823 0.156 0.000 0.982 24 V HN 0.883 nan 8.190 nan 0.000 0.443 25 G N 3.616 112.492 108.800 0.127 0.000 2.358 25 G HA2 0.475 4.433 3.960 -0.004 0.000 0.273 25 G HA3 0.475 4.433 3.960 -0.004 0.000 0.273 25 G C -0.664 174.258 174.900 0.036 0.000 1.215 25 G CA -0.074 45.156 45.100 0.216 0.000 0.910 25 G HN 0.588 nan 8.290 nan 0.000 0.467 26 V N 3.033 122.975 119.914 0.047 0.000 2.482 26 V HA 0.606 4.724 4.120 -0.004 0.000 0.295 26 V C 0.984 176.975 176.094 -0.171 0.000 1.026 26 V CA -0.227 61.990 62.300 -0.138 0.000 0.856 26 V CB 1.164 33.025 31.823 0.063 0.000 1.001 26 V HN 0.932 nan 8.190 nan 0.000 0.424 27 G N 3.835 112.346 108.800 -0.482 0.000 2.514 27 G HA2 0.539 4.497 3.960 -0.004 0.000 0.245 27 G HA3 0.539 4.497 3.960 -0.004 0.000 0.245 27 G C -0.039 174.809 174.900 -0.087 0.000 1.488 27 G CA -0.040 44.924 45.100 -0.226 0.000 1.063 27 G HN 0.624 nan 8.290 nan 0.000 0.557 28 T N -1.542 112.976 114.554 -0.059 0.000 2.924 28 T HA 0.748 5.096 4.350 -0.004 0.000 0.291 28 T C 0.122 174.787 174.700 -0.058 0.000 1.045 28 T CA 0.327 62.403 62.100 -0.040 0.000 1.015 28 T CB 1.688 70.553 68.868 -0.005 0.000 1.103 28 T HN 1.917 nan 8.240 nan 0.000 0.496 29 G N 0.250 109.021 108.800 -0.049 0.000 2.353 29 G HA2 0.119 4.077 3.960 -0.004 0.000 0.424 29 G HA3 0.119 4.077 3.960 -0.004 0.000 0.424 29 G C 0.583 175.450 174.900 -0.055 0.000 1.320 29 G CA -0.144 44.930 45.100 -0.043 0.000 0.995 29 G HN 0.555 nan 8.290 nan 0.000 0.580 30 S N -0.761 114.915 115.700 -0.039 0.000 2.383 30 S HA -0.131 4.337 4.470 -0.004 0.000 0.229 30 S C 2.523 177.099 174.600 -0.039 0.000 1.030 30 S CA 2.565 60.732 58.200 -0.055 0.000 1.002 30 S CB -0.338 62.862 63.200 0.000 0.000 0.829 30 S HN 0.841 nan 8.310 nan 0.000 0.467 31 T N 1.303 115.877 114.554 0.033 0.000 2.896 31 T HA 0.049 4.397 4.350 -0.004 0.000 0.263 31 T C 1.886 176.626 174.700 0.066 0.000 1.050 31 T CA 0.616 62.791 62.100 0.125 0.000 1.140 31 T CB -0.280 68.624 68.868 0.059 0.000 0.877 31 T HN 0.157 nan 8.240 nan 0.000 0.457 32 V N 2.564 122.464 119.914 -0.024 0.000 2.407 32 V HA -0.170 3.948 4.120 -0.004 0.000 0.248 32 V C 2.430 178.519 176.094 -0.009 0.000 1.055 32 V CA 1.466 63.744 62.300 -0.036 0.000 1.049 32 V CB -0.544 31.226 31.823 -0.087 0.000 0.662 32 V HN 0.433 nan 8.190 nan 0.000 0.455 33 N N -0.805 117.833 118.700 -0.104 0.000 2.289 33 N HA -0.149 4.589 4.740 -0.004 0.000 0.184 33 N C 1.689 177.077 175.510 -0.205 0.000 1.016 33 N CA 1.153 54.100 53.050 -0.171 0.000 0.872 33 N CB -0.331 38.013 38.487 -0.238 0.000 0.973 33 N HN 0.582 nan 8.380 nan 0.000 0.433 34 H N -1.107 117.944 119.070 -0.032 0.000 2.403 34 H HA -0.033 4.521 4.556 -0.004 0.000 0.298 34 H C 1.738 176.850 175.328 -0.361 0.000 1.059 34 H CA 0.525 56.517 56.048 -0.093 0.000 1.363 34 H CB -0.594 29.195 29.762 0.045 0.000 1.410 34 H HN 0.216 nan 8.280 nan 0.000 0.528 35 F N 1.707 121.512 119.950 -0.242 0.000 2.171 35 F HA -0.151 4.375 4.527 -0.002 0.000 0.300 35 F C 2.234 177.824 175.800 -0.350 0.000 1.090 35 F CA 0.906 58.702 58.000 -0.339 0.000 1.293 35 F CB -0.534 38.337 39.000 -0.216 0.000 1.013 35 F HN -0.041 nan 8.300 nan 0.000 0.486 36 I N 0.230 120.618 120.570 -0.304 0.000 2.226 36 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 36 I C 2.039 177.919 176.117 -0.394 0.000 1.100 36 I CA 1.388 62.486 61.300 -0.338 0.000 1.374 36 I CB -0.674 37.243 38.000 -0.137 0.000 1.057 36 I HN 0.059 nan 8.210 nan 0.000 0.413 37 D N 1.303 121.488 120.400 -0.358 0.000 2.133 37 D HA -0.211 4.427 4.640 -0.004 0.000 0.195 37 D C 2.279 178.250 176.300 -0.548 0.000 0.997 37 D CA 1.722 55.535 54.000 -0.312 0.000 0.840 37 D CB -0.217 40.515 40.800 -0.114 0.000 0.947 37 D HN 0.403 nan 8.370 nan 0.000 0.452 38 A N 0.900 123.063 122.820 -1.096 0.000 1.877 38 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 38 A C 2.216 179.452 177.584 -0.581 0.000 1.186 38 A CA 1.126 52.474 52.037 -1.149 0.000 0.620 38 A CB -0.800 17.467 19.000 -1.221 0.000 0.822 38 A HN 0.240 nan 8.150 nan 0.000 0.443 39 L N 0.241 121.057 121.223 -0.677 0.000 2.083 39 L HA -0.022 4.316 4.340 -0.004 0.000 0.209 39 L C 2.362 179.079 176.870 -0.254 0.000 1.083 39 L CA 2.132 56.691 54.840 -0.468 0.000 0.752 39 L CB -0.959 40.766 42.059 -0.557 0.000 0.899 39 L HN 0.317 nan 8.230 nan 0.000 0.433 40 G N -1.881 106.781 108.800 -0.231 0.000 2.501 40 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.220 40 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.220 40 G C 1.413 176.272 174.900 -0.069 0.000 1.114 40 G CA 1.180 46.207 45.100 -0.121 0.000 0.757 40 G HN 0.535 nan 8.290 nan 0.000 0.559 41 T N -3.300 111.209 114.554 -0.074 0.000 3.129 41 T HA 0.349 4.696 4.350 -0.004 0.000 0.251 41 T C 1.504 176.193 174.700 -0.018 0.000 1.117 41 T CA 0.227 62.326 62.100 -0.003 0.000 1.034 41 T CB 0.022 68.939 68.868 0.080 0.000 0.968 41 T HN 0.196 nan 8.240 nan 0.000 0.526 42 M N 1.117 120.683 119.600 -0.056 0.000 2.511 42 M HA 0.221 4.699 4.480 -0.004 0.000 0.387 42 M C 1.552 177.831 176.300 -0.035 0.000 1.112 42 M CA -0.073 55.202 55.300 -0.042 0.000 0.921 42 M CB 0.622 33.188 32.600 -0.057 0.000 1.501 42 M HN 0.407 nan 8.290 nan 0.000 0.538 43 S N -0.061 115.618 115.700 -0.035 0.000 2.387 43 S HA -0.132 4.336 4.470 -0.004 0.000 0.230 43 S C 1.403 176.001 174.600 -0.004 0.000 1.035 43 S CA 1.193 59.379 58.200 -0.023 0.000 1.014 43 S CB -0.225 62.960 63.200 -0.024 0.000 0.836 43 S HN 0.463 nan 8.310 nan 0.000 0.466 44 E N 1.452 121.651 120.200 -0.001 0.000 2.230 44 E HA 0.067 4.414 4.350 -0.004 0.000 0.192 44 E C 0.943 177.550 176.600 0.012 0.000 0.987 44 E CA 0.585 56.989 56.400 0.007 0.000 0.841 44 E CB -0.196 29.508 29.700 0.006 0.000 0.783 44 E HN 0.739 nan 8.360 nan 0.000 0.481 45 E N 0.739 120.944 120.200 0.009 0.000 2.336 45 E HA 0.192 4.540 4.350 -0.004 0.000 0.214 45 E C 0.181 176.790 176.600 0.016 0.000 1.144 45 E CA -0.159 56.248 56.400 0.012 0.000 1.294 45 E CB -0.138 29.568 29.700 0.010 0.000 1.263 45 E HN 0.228 nan 8.360 nan 0.000 0.439 46 I N -4.803 115.781 120.570 0.023 0.000 3.279 46 I HA 0.385 4.552 4.170 -0.004 0.000 0.315 46 I C 0.506 176.656 176.117 0.055 0.000 1.187 46 I CA -1.097 60.224 61.300 0.035 0.000 0.953 46 I CB 1.933 39.954 38.000 0.036 0.000 1.279 46 I HN -0.330 nan 8.210 nan 0.000 0.465 47 K N 0.652 121.093 120.400 0.069 0.000 2.108 47 K HA 0.510 4.827 4.320 -0.004 0.000 0.204 47 K C 0.733 177.487 176.600 0.258 0.000 1.036 47 K CA 0.963 57.318 56.287 0.112 0.000 0.965 47 K CB 0.153 32.668 32.500 0.025 0.000 0.804 47 K HN 0.968 nan 8.250 nan 0.000 0.454 48 G N -0.903 108.074 108.800 0.294 0.000 2.726 48 G HA2 0.611 4.569 3.960 -0.004 0.000 0.198 48 G HA3 0.611 4.569 3.960 -0.004 0.000 0.198 48 G C -1.769 173.289 174.900 0.264 0.000 1.195 48 G CA -0.124 45.216 45.100 0.401 0.000 0.951 48 G HN 0.329 nan 8.290 nan 0.000 0.532 49 A N -1.338 121.670 122.820 0.313 0.000 2.566 49 A HA 0.706 5.023 4.320 -0.004 0.000 0.297 49 A C -1.656 176.061 177.584 0.221 0.000 1.059 49 A CA -0.341 51.817 52.037 0.201 0.000 0.691 49 A CB 1.707 20.778 19.000 0.118 0.000 1.282 49 A HN 1.415 nan 8.150 nan 0.000 0.401 50 V N 1.031 121.055 119.914 0.183 0.000 2.628 50 V HA 0.830 4.948 4.120 -0.004 0.000 0.306 50 V C 0.197 176.382 176.094 0.151 0.000 1.045 50 V CA -0.383 62.016 62.300 0.165 0.000 0.905 50 V CB 2.006 33.920 31.823 0.152 0.000 0.997 50 V HN 1.034 nan 8.190 nan 0.000 0.436 51 S N 1.577 117.351 115.700 0.124 0.000 2.536 51 S HA 0.484 4.952 4.470 -0.004 0.000 0.287 51 S C 0.560 175.231 174.600 0.119 0.000 1.101 51 S CA 0.054 58.328 58.200 0.125 0.000 0.950 51 S CB 1.959 65.207 63.200 0.079 0.000 1.056 51 S HN 0.937 nan 8.310 nan 0.000 0.481 52 S N 1.734 117.527 115.700 0.156 0.000 2.557 52 S HA 0.305 4.773 4.470 -0.004 0.000 0.223 52 S C 0.359 175.016 174.600 0.094 0.000 0.969 52 S CA -0.338 57.940 58.200 0.129 0.000 0.927 52 S CB 0.134 63.450 63.200 0.194 0.000 0.806 52 S HN 0.514 nan 8.310 nan 0.000 0.489 53 S N 0.216 115.961 115.700 0.074 0.000 2.500 53 S HA 0.543 5.010 4.470 -0.004 0.000 0.301 53 S C 0.993 175.612 174.600 0.032 0.000 1.092 53 S CA -0.670 57.558 58.200 0.047 0.000 1.030 53 S CB 1.508 64.728 63.200 0.032 0.000 1.031 53 S HN 0.044 nan 8.310 nan 0.000 0.483 54 V N 4.816 124.745 119.914 0.025 0.000 2.233 54 V HA -0.137 3.980 4.120 -0.004 0.000 0.247 54 V C 2.846 178.945 176.094 0.009 0.000 1.050 54 V CA 2.526 64.836 62.300 0.017 0.000 1.010 54 V CB -1.439 30.394 31.823 0.016 0.000 0.637 54 V HN 0.965 nan 8.190 nan 0.000 0.444 55 A N -0.353 122.471 122.820 0.006 0.000 1.902 55 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 55 A C 2.478 180.057 177.584 -0.007 0.000 1.181 55 A CA 2.230 54.265 52.037 -0.003 0.000 0.623 55 A CB -0.813 18.183 19.000 -0.007 0.000 0.818 55 A HN 0.503 nan 8.150 nan 0.000 0.443 56 S N -0.350 115.348 115.700 -0.003 0.000 2.370 56 S HA -0.152 4.315 4.470 -0.004 0.000 0.226 56 S C 1.991 176.592 174.600 0.002 0.000 1.033 56 S CA 1.858 60.056 58.200 -0.002 0.000 1.011 56 S CB -0.595 62.609 63.200 0.007 0.000 0.852 56 S HN 0.706 nan 8.310 nan 0.000 0.457 57 T N 2.145 116.703 114.554 0.008 0.000 2.833 57 T HA -0.085 4.263 4.350 -0.004 0.000 0.269 57 T C 1.598 176.293 174.700 -0.009 0.000 1.054 57 T CA 1.108 63.210 62.100 0.004 0.000 1.135 57 T CB -0.242 68.630 68.868 0.008 0.000 0.869 57 T HN 0.558 nan 8.240 nan 0.000 0.466 58 E N 0.476 120.670 120.200 -0.010 0.000 2.216 58 E HA 0.021 4.368 4.350 -0.004 0.000 0.192 58 E C 2.221 178.809 176.600 -0.019 0.000 0.988 58 E CA 0.586 56.978 56.400 -0.014 0.000 0.834 58 E CB 0.096 29.790 29.700 -0.011 0.000 0.772 58 E HN 0.377 nan 8.360 nan 0.000 0.479 59 K N 0.620 121.007 120.400 -0.023 0.000 2.099 59 K HA 0.042 4.360 4.320 -0.004 0.000 0.203 59 K C 2.200 178.779 176.600 -0.036 0.000 1.047 59 K CA 0.304 56.572 56.287 -0.031 0.000 0.963 59 K CB 0.046 32.523 32.500 -0.039 0.000 0.759 59 K HN 0.026 nan 8.250 nan 0.000 0.451 60 L N 1.435 122.640 121.223 -0.031 0.000 2.043 60 L HA -0.234 4.104 4.340 -0.004 0.000 0.212 60 L C 1.606 178.457 176.870 -0.032 0.000 1.075 60 L CA 1.544 56.365 54.840 -0.032 0.000 0.752 60 L CB -0.429 41.622 42.059 -0.014 0.000 0.891 60 L HN 0.213 nan 8.230 nan 0.000 0.432 61 E N -0.114 120.068 120.200 -0.029 0.000 2.512 61 E HA -0.011 4.337 4.350 -0.004 0.000 0.195 61 E C 1.726 178.310 176.600 -0.027 0.000 1.083 61 E CA 0.443 56.825 56.400 -0.031 0.000 0.873 61 E CB 0.014 29.695 29.700 -0.032 0.000 0.897 61 E HN 0.480 nan 8.360 nan 0.000 0.514 62 A N 0.313 123.116 122.820 -0.027 0.000 2.195 62 A HA 0.136 4.453 4.320 -0.004 0.000 0.210 62 A C 1.665 179.235 177.584 -0.025 0.000 1.165 62 A CA 0.289 52.311 52.037 -0.024 0.000 0.806 62 A CB 0.202 19.188 19.000 -0.024 0.000 0.847 62 A HN 0.187 nan 8.150 nan 0.000 0.482 63 L N -2.228 118.976 121.223 -0.031 0.000 2.920 63 L HA 0.363 4.701 4.340 -0.004 0.000 0.257 63 L C 1.276 178.130 176.870 -0.027 0.000 1.150 63 L CA 0.564 55.384 54.840 -0.032 0.000 0.959 63 L CB 0.635 42.665 42.059 -0.049 0.000 1.321 63 L HN 0.416 nan 8.230 nan 0.000 0.555 64 G N 1.382 110.166 108.800 -0.027 0.000 2.165 64 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.226 64 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.226 64 G C 0.027 174.912 174.900 -0.024 0.000 1.035 64 G CA -0.388 44.697 45.100 -0.025 0.000 0.744 64 G HN 0.212 nan 8.290 nan 0.000 0.501 65 I N 0.769 121.323 120.570 -0.027 0.000 2.325 65 I HA 0.194 4.362 4.170 -0.004 0.000 0.291 65 I C 1.067 177.164 176.117 -0.034 0.000 1.019 65 I CA -0.545 60.745 61.300 -0.016 0.000 1.302 65 I CB 1.175 39.168 38.000 -0.011 0.000 1.401 65 I HN 0.059 nan 8.210 nan 0.000 0.485 66 K N 6.412 126.786 120.400 -0.043 0.000 2.453 66 K HA 0.100 4.418 4.320 -0.004 0.000 0.280 66 K C -0.478 175.999 176.600 -0.205 0.000 1.045 66 K CA -0.327 55.857 56.287 -0.172 0.000 1.059 66 K CB 0.403 32.765 32.500 -0.230 0.000 0.901 66 K HN 0.352 nan 8.250 nan 0.000 0.475 67 I N 5.867 126.271 120.570 -0.276 0.000 2.428 67 I HA 0.230 4.398 4.170 -0.004 0.000 0.289 67 I C 0.091 175.927 176.117 -0.468 0.000 1.019 67 I CA -0.363 60.828 61.300 -0.181 0.000 1.351 67 I CB 0.247 38.185 38.000 -0.103 0.000 1.412 67 I HN 0.418 nan 8.210 nan 0.000 0.513 68 F N 2.828 122.787 119.950 0.016 0.000 2.523 68 F HA 0.415 4.940 4.527 -0.004 0.000 0.329 68 F C 0.477 176.286 175.800 0.015 0.000 1.061 68 F CA -0.834 57.175 58.000 0.014 0.000 0.967 68 F CB 1.258 40.266 39.000 0.014 0.000 1.218 68 F HN 0.378 nan 8.300 nan 0.000 0.480 69 D N -0.688 119.820 120.400 0.180 0.000 2.332 69 D HA 0.279 4.917 4.640 -0.004 0.000 0.252 69 D C 0.467 176.830 176.300 0.105 0.000 1.050 69 D CA -0.413 53.651 54.000 0.107 0.000 0.970 69 D CB 1.509 42.348 40.800 0.065 0.000 1.141 69 D HN 0.578 nan 8.370 nan 0.000 0.485 70 C N 0.638 119.975 119.300 0.062 0.000 2.410 70 C HA -0.100 4.357 4.460 -0.004 0.000 0.281 70 C C 1.733 176.739 174.990 0.027 0.000 1.318 70 C CA 0.667 59.706 59.018 0.035 0.000 1.776 70 C CB -1.479 26.267 27.740 0.010 0.000 1.942 70 C HN 0.644 nan 8.230 nan 0.000 0.508 71 N N 0.091 118.811 118.700 0.034 0.000 2.501 71 N HA -0.032 4.706 4.740 -0.004 0.000 0.195 71 N C 1.351 176.882 175.510 0.036 0.000 1.213 71 N CA 0.272 53.338 53.050 0.027 0.000 0.864 71 N CB -0.007 38.494 38.487 0.024 0.000 0.999 71 N HN 0.633 nan 8.380 nan 0.000 0.454 72 E N -0.299 119.933 120.200 0.053 0.000 2.465 72 E HA 0.063 4.411 4.350 -0.004 0.000 0.209 72 E C -0.414 176.188 176.600 0.003 0.000 0.951 72 E CA 0.059 56.502 56.400 0.072 0.000 0.997 72 E CB 0.980 30.795 29.700 0.190 0.000 1.025 72 E HN 0.119 nan 8.360 nan 0.000 0.500 73 V N -2.239 117.660 119.914 -0.024 0.000 2.789 73 V HA 0.647 4.765 4.120 -0.004 0.000 0.311 73 V C 0.465 176.534 176.094 -0.042 0.000 1.073 73 V CA -0.639 61.618 62.300 -0.072 0.000 0.921 73 V CB 1.557 33.311 31.823 -0.115 0.000 1.009 73 V HN -0.037 nan 8.190 nan 0.000 0.426 74 A N 2.895 125.689 122.820 -0.044 0.000 2.208 74 A HA 0.571 4.888 4.320 -0.004 0.000 0.209 74 A C 0.952 178.520 177.584 -0.027 0.000 1.161 74 A CA 0.907 52.926 52.037 -0.029 0.000 0.782 74 A CB -0.573 18.412 19.000 -0.025 0.000 0.816 74 A HN 1.805 nan 8.150 nan 0.000 0.477 75 S N -2.323 113.357 115.700 -0.033 0.000 2.597 75 S HA 0.631 5.098 4.470 -0.004 0.000 0.274 75 S C -1.176 173.410 174.600 -0.024 0.000 1.132 75 S CA -0.851 57.335 58.200 -0.023 0.000 0.835 75 S CB 0.608 63.800 63.200 -0.013 0.000 1.092 75 S HN 0.172 nan 8.310 nan 0.000 0.457 76 L N 1.355 122.575 121.223 -0.005 0.000 2.330 76 L HA 0.550 4.888 4.340 -0.004 0.000 0.271 76 L C 0.316 177.201 176.870 0.025 0.000 1.013 76 L CA -0.879 53.967 54.840 0.011 0.000 0.816 76 L CB 1.353 43.432 42.059 0.035 0.000 1.287 76 L HN 0.747 nan 8.230 nan 0.000 0.435 77 D N 1.291 121.710 120.400 0.031 0.000 2.120 77 D HA 0.085 4.723 4.640 -0.004 0.000 0.202 77 D C 0.189 176.524 176.300 0.059 0.000 0.972 77 D CA 1.487 55.514 54.000 0.044 0.000 0.837 77 D CB 0.305 41.133 40.800 0.046 0.000 0.989 77 D HN 0.411 nan 8.370 nan 0.000 0.469 78 I N -3.886 116.719 120.570 0.058 0.000 2.894 78 I HA 0.505 4.673 4.170 -0.004 0.000 0.302 78 I C -1.561 174.577 176.117 0.035 0.000 1.188 78 I CA -1.419 59.903 61.300 0.036 0.000 1.014 78 I CB 2.535 40.549 38.000 0.022 0.000 1.242 78 I HN -0.252 nan 8.210 nan 0.000 0.430 79 Y N 4.593 124.764 120.300 -0.215 0.000 2.346 79 Y HA 0.771 5.318 4.550 -0.005 0.000 0.332 79 Y C -1.753 173.796 175.900 -0.584 0.000 0.985 79 Y CA -0.896 57.004 58.100 -0.334 0.000 1.112 79 Y CB 1.799 40.077 38.460 -0.302 0.000 1.170 79 Y HN 0.512 nan 8.280 nan 0.000 0.447 80 V N 6.462 125.753 119.914 -1.039 0.000 2.398 80 V HA 0.533 4.651 4.120 -0.004 0.000 0.286 80 V C -0.795 174.664 176.094 -1.058 0.000 1.026 80 V CA -0.319 61.373 62.300 -1.014 0.000 0.868 80 V CB 1.360 32.448 31.823 -1.224 0.000 0.982 80 V HN 0.814 nan 8.190 nan 0.000 0.443 81 D N 2.148 122.063 120.400 -0.809 0.000 2.648 81 D HA 0.528 5.166 4.640 -0.004 0.000 0.244 81 D C 0.178 176.314 176.300 -0.273 0.000 1.244 81 D CA 0.060 53.731 54.000 -0.548 0.000 0.772 81 D CB 2.451 42.897 40.800 -0.590 0.000 1.379 81 D HN 0.638 nan 8.370 nan 0.000 0.428 82 G N -0.260 108.435 108.800 -0.175 0.000 2.516 82 G HA2 0.674 4.631 3.960 -0.004 0.000 0.276 82 G HA3 0.674 4.631 3.960 -0.004 0.000 0.276 82 G C -0.720 174.118 174.900 -0.103 0.000 1.390 82 G CA 0.273 45.306 45.100 -0.113 0.000 1.050 82 G HN 0.609 nan 8.290 nan 0.000 0.519 83 A N -2.013 120.724 122.820 -0.138 0.000 2.569 83 A HA 0.640 4.957 4.320 -0.004 0.000 0.290 83 A C 0.279 177.687 177.584 -0.294 0.000 1.136 83 A CA -0.347 51.557 52.037 -0.222 0.000 0.710 83 A CB 1.189 20.071 19.000 -0.196 0.000 1.303 83 A HN 0.407 nan 8.150 nan 0.000 0.413 84 D N 0.131 120.253 120.400 -0.463 0.000 2.202 84 D HA 0.092 4.730 4.640 -0.004 0.000 0.214 84 D C 0.056 175.982 176.300 -0.624 0.000 0.967 84 D CA 1.254 54.797 54.000 -0.763 0.000 0.871 84 D CB 0.348 40.260 40.800 -1.480 0.000 1.020 84 D HN 0.649 nan 8.370 nan 0.000 0.474 85 E N -0.123 119.795 120.200 -0.470 0.000 2.317 85 E HA 0.577 4.925 4.350 -0.004 0.000 0.270 85 E C -0.937 175.560 176.600 -0.172 0.000 0.885 85 E CA -0.523 55.732 56.400 -0.242 0.000 0.760 85 E CB 3.151 32.757 29.700 -0.157 0.000 1.227 85 E HN -0.040 nan 8.360 nan 0.000 0.434 86 I N 2.805 123.306 120.570 -0.115 0.000 2.619 86 I HA 0.300 4.468 4.170 -0.004 0.000 0.292 86 I C -1.324 174.755 176.117 -0.063 0.000 1.100 86 I CA -0.744 60.500 61.300 -0.094 0.000 1.043 86 I CB 1.555 39.498 38.000 -0.096 0.000 1.239 86 I HN 0.603 nan 8.210 nan 0.000 0.420 87 N N 5.732 124.398 118.700 -0.056 0.000 2.502 87 N HA 0.419 5.157 4.740 -0.004 0.000 0.280 87 N C 0.647 176.133 175.510 -0.040 0.000 1.223 87 N CA -0.113 52.912 53.050 -0.041 0.000 0.966 87 N CB 1.126 39.592 38.487 -0.035 0.000 1.203 87 N HN 0.591 nan 8.380 nan 0.000 0.565 88 A N -0.351 122.451 122.820 -0.030 0.000 2.032 88 A HA -0.195 4.123 4.320 -0.004 0.000 0.221 88 A C 0.876 178.441 177.584 -0.032 0.000 1.165 88 A CA 1.750 53.771 52.037 -0.027 0.000 0.645 88 A CB -0.779 18.209 19.000 -0.020 0.000 0.807 88 A HN 0.733 nan 8.150 nan 0.000 0.453 89 D N -0.945 119.432 120.400 -0.039 0.000 2.336 89 D HA 0.121 4.758 4.640 -0.004 0.000 0.229 89 D C 0.512 176.777 176.300 -0.058 0.000 1.061 89 D CA 0.231 54.203 54.000 -0.046 0.000 0.875 89 D CB -0.194 40.576 40.800 -0.050 0.000 0.904 89 D HN 0.502 nan 8.370 nan 0.000 0.525 90 R N -0.003 120.460 120.500 -0.061 0.000 3.875 90 R HA -0.197 4.141 4.340 -0.004 0.000 0.321 90 R C -0.455 175.782 176.300 -0.105 0.000 1.196 90 R CA 0.687 56.739 56.100 -0.081 0.000 0.868 90 R CB -2.225 28.029 30.300 -0.077 0.000 1.333 90 R HN 0.372 nan 8.270 nan 0.000 0.522 91 E N 0.569 120.719 120.200 -0.083 0.000 2.277 91 E HA 0.501 4.849 4.350 -0.004 0.000 0.274 91 E C 0.064 176.625 176.600 -0.065 0.000 1.022 91 E CA -0.311 56.047 56.400 -0.070 0.000 0.853 91 E CB 1.071 30.738 29.700 -0.056 0.000 1.086 91 E HN 0.070 nan 8.360 nan 0.000 0.397 92 M N 1.897 121.474 119.600 -0.037 0.000 2.591 92 M HA 0.460 4.938 4.480 -0.004 0.000 0.306 92 M C -0.754 175.511 176.300 -0.059 0.000 1.190 92 M CA -0.671 54.571 55.300 -0.098 0.000 0.889 92 M CB 1.995 34.472 32.600 -0.205 0.000 1.728 92 M HN 0.328 nan 8.290 nan 0.000 0.458 93 I N 2.027 122.509 120.570 -0.146 0.000 2.330 93 I HA 0.399 4.567 4.170 -0.004 0.000 0.289 93 I C -0.438 175.490 176.117 -0.315 0.000 1.001 93 I CA -0.356 60.861 61.300 -0.138 0.000 1.193 93 I CB 1.018 38.960 38.000 -0.096 0.000 1.345 93 I HN 0.614 nan 8.210 nan 0.000 0.461 94 K N 2.951 123.161 120.400 -0.316 0.000 2.378 94 K HA 0.722 5.039 4.320 -0.004 0.000 0.244 94 K C 0.493 176.994 176.600 -0.166 0.000 1.039 94 K CA -0.502 55.524 56.287 -0.435 0.000 0.863 94 K CB 1.935 33.839 32.500 -0.994 0.000 1.326 94 K HN 0.695 nan 8.250 nan 0.000 0.460 95 G N -0.184 108.551 108.800 -0.107 0.000 2.141 95 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.242 95 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.242 95 G C 0.780 175.735 174.900 0.091 0.000 0.982 95 G CA 0.381 45.499 45.100 0.031 0.000 0.662 95 G HN 0.785 nan 8.290 nan 0.000 0.527 96 G N 0.212 109.097 108.800 0.143 0.000 2.422 96 G HA2 0.320 4.278 3.960 -0.004 0.000 0.218 96 G HA3 0.320 4.278 3.960 -0.004 0.000 0.218 96 G C 1.235 176.248 174.900 0.188 0.000 1.146 96 G CA 1.320 46.598 45.100 0.297 0.000 0.769 96 G HN 1.640 nan 8.290 nan 0.000 0.547 97 G N -0.749 108.137 108.800 0.144 0.000 4.716 97 G HA2 0.685 4.643 3.960 -0.004 0.000 0.282 97 G HA3 0.685 4.643 3.960 -0.004 0.000 0.282 97 G C -0.236 174.699 174.900 0.058 0.000 1.173 97 G CA 0.844 45.998 45.100 0.091 0.000 0.913 97 G HN 0.708 nan 8.290 nan 0.000 0.566 98 A N -0.400 122.453 122.820 0.056 0.000 2.529 98 A HA 0.865 5.183 4.320 -0.004 0.000 0.296 98 A C -0.384 177.238 177.584 0.063 0.000 1.205 98 A CA -0.167 51.899 52.037 0.049 0.000 0.671 98 A CB 0.420 19.443 19.000 0.037 0.000 1.301 98 A HN 1.271 nan 8.150 nan 0.000 0.450 99 A N 0.420 123.280 122.820 0.067 0.000 2.666 99 A HA 0.436 4.754 4.320 -0.004 0.000 0.301 99 A C 1.053 178.697 177.584 0.100 0.000 1.470 99 A CA 0.010 52.092 52.037 0.075 0.000 1.159 99 A CB -0.862 18.178 19.000 0.067 0.000 1.116 99 A HN 1.726 nan 8.150 nan 0.000 0.548 100 L N 3.609 124.898 121.223 0.110 0.000 1.978 100 L HA -0.177 4.160 4.340 -0.004 0.000 0.218 100 L C 2.349 179.316 176.870 0.163 0.000 1.075 100 L CA 3.044 57.978 54.840 0.158 0.000 0.767 100 L CB -1.038 41.108 42.059 0.145 0.000 0.890 100 L HN 0.611 nan 8.230 nan 0.000 0.434 101 T N -0.554 114.062 114.554 0.104 0.000 2.788 101 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 101 T C 2.021 176.757 174.700 0.061 0.000 1.044 101 T CA 1.597 63.739 62.100 0.070 0.000 1.139 101 T CB -0.232 68.663 68.868 0.045 0.000 0.867 101 T HN 0.323 nan 8.240 nan 0.000 0.454 102 R N 0.861 121.402 120.500 0.068 0.000 2.070 102 R HA -0.085 4.253 4.340 -0.004 0.000 0.233 102 R C 2.482 178.812 176.300 0.051 0.000 1.137 102 R CA 1.524 57.655 56.100 0.052 0.000 0.945 102 R CB -0.091 30.245 30.300 0.059 0.000 0.845 102 R HN 0.483 nan 8.270 nan 0.000 0.430 103 E N 0.240 120.513 120.200 0.121 0.000 2.070 103 E HA -0.276 4.072 4.350 -0.004 0.000 0.197 103 E C 2.014 178.734 176.600 0.199 0.000 1.004 103 E CA 1.346 57.857 56.400 0.185 0.000 0.805 103 E CB -0.094 29.778 29.700 0.288 0.000 0.744 103 E HN 0.291 nan 8.360 nan 0.000 0.451 104 K N 0.613 121.155 120.400 0.236 0.000 2.097 104 K HA -0.103 4.215 4.320 -0.004 0.000 0.205 104 K C 2.183 178.718 176.600 -0.108 0.000 1.050 104 K CA 0.749 57.020 56.287 -0.026 0.000 0.938 104 K CB -0.017 32.343 32.500 -0.233 0.000 0.718 104 K HN 0.065 nan 8.250 nan 0.000 0.442 105 I N 0.291 120.815 120.570 -0.076 0.000 2.179 105 I HA -0.270 3.897 4.170 -0.004 0.000 0.242 105 I C 2.087 178.119 176.117 -0.142 0.000 1.088 105 I CA 0.958 62.203 61.300 -0.092 0.000 1.357 105 I CB -0.172 37.796 38.000 -0.053 0.000 1.051 105 I HN -0.040 nan 8.210 nan 0.000 0.409 106 V N 0.983 120.763 119.914 -0.222 0.000 2.358 106 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 106 V C 2.721 178.504 176.094 -0.518 0.000 1.047 106 V CA 1.808 63.895 62.300 -0.354 0.000 1.035 106 V CB -0.994 30.594 31.823 -0.392 0.000 0.658 106 V HN 0.472 nan 8.190 nan 0.000 0.452 107 A N 0.427 122.877 122.820 -0.617 0.000 1.865 107 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 107 A C 2.453 180.033 177.584 -0.007 0.000 1.191 107 A CA 2.324 54.223 52.037 -0.230 0.000 0.623 107 A CB -1.007 18.134 19.000 0.235 0.000 0.826 107 A HN 0.592 nan 8.150 nan 0.000 0.444 108 A N -0.799 121.983 122.820 -0.064 0.000 2.024 108 A HA -0.098 4.220 4.320 -0.004 0.000 0.220 108 A C 2.055 179.616 177.584 -0.039 0.000 1.164 108 A CA 1.670 53.675 52.037 -0.054 0.000 0.643 108 A CB -0.546 18.400 19.000 -0.090 0.000 0.806 108 A HN 0.515 nan 8.150 nan 0.000 0.451 109 I N -0.891 119.643 120.570 -0.060 0.000 3.059 109 I HA 0.047 4.214 4.170 -0.004 0.000 0.270 109 I C 1.412 177.519 176.117 -0.017 0.000 1.238 109 I CA 0.283 61.558 61.300 -0.042 0.000 1.478 109 I CB 0.013 37.982 38.000 -0.053 0.000 1.097 109 I HN 0.330 nan 8.210 nan 0.000 0.455 110 A N 0.192 123.008 122.820 -0.006 0.000 2.286 110 A HA 0.166 4.484 4.320 -0.004 0.000 0.286 110 A C 0.583 178.206 177.584 0.064 0.000 1.097 110 A CA -0.411 51.650 52.037 0.039 0.000 0.821 110 A CB 0.365 19.410 19.000 0.076 0.000 1.076 110 A HN 0.115 nan 8.150 nan 0.000 0.490 111 D N 0.024 120.461 120.400 0.062 0.000 2.120 111 D HA 0.047 4.684 4.640 -0.004 0.000 0.202 111 D C 0.479 176.832 176.300 0.088 0.000 0.972 111 D CA 1.423 55.461 54.000 0.063 0.000 0.837 111 D CB 0.197 41.027 40.800 0.049 0.000 0.989 111 D HN 0.524 nan 8.370 nan 0.000 0.469 112 K N -0.730 119.728 120.400 0.098 0.000 2.328 112 K HA 0.345 4.663 4.320 -0.004 0.000 0.246 112 K C -1.633 175.050 176.600 0.138 0.000 0.955 112 K CA -0.692 55.664 56.287 0.115 0.000 0.817 112 K CB 1.935 34.487 32.500 0.087 0.000 1.208 112 K HN -0.212 nan 8.250 nan 0.000 0.432 113 F N 5.415 125.368 119.950 0.004 0.000 2.513 113 F HA 0.398 4.926 4.527 0.002 0.000 0.358 113 F C -1.011 174.731 175.800 -0.097 0.000 1.118 113 F CA -1.086 56.925 58.000 0.019 0.000 1.037 113 F CB 0.600 39.644 39.000 0.074 0.000 1.276 113 F HN 0.252 nan 8.300 nan 0.000 0.446 114 I N 5.646 126.133 120.570 -0.138 0.000 2.301 114 I HA 0.114 4.281 4.170 -0.004 0.000 0.292 114 I C 0.186 176.218 176.117 -0.141 0.000 1.046 114 I CA -0.521 60.651 61.300 -0.212 0.000 1.282 114 I CB 0.478 38.220 38.000 -0.429 0.000 1.409 114 I HN 0.563 nan 8.210 nan 0.000 0.484 115 C N 9.046 128.374 119.300 0.047 0.000 2.303 115 C HA 0.542 5.000 4.460 -0.004 0.000 0.341 115 C C 0.522 175.469 174.990 -0.072 0.000 1.244 115 C CA -0.671 58.381 59.018 0.056 0.000 1.765 115 C CB -1.146 26.672 27.740 0.129 0.000 2.379 115 C HN 0.678 nan 8.230 nan 0.000 0.530 116 I N 7.156 127.654 120.570 -0.120 0.000 2.339 116 I HA 0.811 4.978 4.170 -0.004 0.000 0.290 116 I C -0.350 175.734 176.117 -0.055 0.000 0.994 116 I CA -0.293 60.951 61.300 -0.092 0.000 1.191 116 I CB 1.105 39.035 38.000 -0.117 0.000 1.343 116 I HN 0.510 nan 8.210 nan 0.000 0.458 117 V N 2.368 122.264 119.914 -0.030 0.000 3.130 117 V HA 0.654 4.771 4.120 -0.004 0.000 0.310 117 V C -0.734 175.359 176.094 -0.002 0.000 1.158 117 V CA -0.658 61.629 62.300 -0.022 0.000 1.029 117 V CB 1.840 33.642 31.823 -0.036 0.000 1.057 117 V HN 0.900 nan 8.190 nan 0.000 0.436 118 D N 1.135 121.536 120.400 0.002 0.000 2.511 118 D HA 0.381 5.019 4.640 -0.004 0.000 0.276 118 D C 1.320 177.622 176.300 0.003 0.000 1.220 118 D CA 0.192 54.198 54.000 0.010 0.000 1.077 118 D CB 0.855 41.667 40.800 0.020 0.000 1.126 118 D HN 0.843 nan 8.370 nan 0.000 0.583 119 G N -1.665 107.140 108.800 0.007 0.000 2.509 119 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.218 119 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.218 119 G C 1.184 176.086 174.900 0.004 0.000 1.124 119 G CA 1.282 46.385 45.100 0.005 0.000 0.776 119 G HN 0.685 nan 8.290 nan 0.000 0.547 120 T N -3.002 111.555 114.554 0.005 0.000 3.134 120 T HA 0.352 4.700 4.350 -0.004 0.000 0.260 120 T C 1.645 176.343 174.700 -0.002 0.000 1.027 120 T CA -0.190 61.915 62.100 0.009 0.000 0.913 120 T CB 0.370 69.250 68.868 0.020 0.000 1.046 120 T HN -0.039 nan 8.240 nan 0.000 0.553 121 K N 1.505 121.891 120.400 -0.022 0.000 2.308 121 K HA 0.482 4.800 4.320 -0.004 0.000 0.197 121 K C 1.079 177.646 176.600 -0.056 0.000 1.049 121 K CA 0.203 56.457 56.287 -0.055 0.000 0.991 121 K CB -0.025 32.431 32.500 -0.074 0.000 0.836 121 K HN 0.496 nan 8.250 nan 0.000 0.500 122 A N 2.219 125.018 122.820 -0.035 0.000 2.450 122 A HA 0.402 4.719 4.320 -0.004 0.000 0.255 122 A C 0.367 177.940 177.584 -0.019 0.000 1.096 122 A CA -0.369 51.650 52.037 -0.030 0.000 0.778 122 A CB 0.006 18.993 19.000 -0.021 0.000 1.031 122 A HN 0.028 nan 8.150 nan 0.000 0.494 123 V N 0.047 119.949 119.914 -0.020 0.000 3.074 123 V HA 0.539 4.657 4.120 -0.004 0.000 0.314 123 V C 0.268 176.358 176.094 -0.007 0.000 1.117 123 V CA -0.688 61.608 62.300 -0.007 0.000 1.014 123 V CB 1.679 33.502 31.823 0.000 0.000 1.057 123 V HN 0.712 nan 8.190 nan 0.000 0.438 124 D N 0.760 121.160 120.400 -0.000 0.000 2.085 124 D HA 0.071 4.709 4.640 -0.004 0.000 0.199 124 D C 0.593 176.891 176.300 -0.003 0.000 0.981 124 D CA 1.664 55.663 54.000 -0.002 0.000 0.834 124 D CB 0.153 40.954 40.800 0.002 0.000 0.992 124 D HN 0.445 nan 8.370 nan 0.000 0.457 125 V N 1.401 121.317 119.914 0.003 0.000 2.680 125 V HA 0.264 4.382 4.120 -0.004 0.000 0.309 125 V C 0.268 176.366 176.094 0.007 0.000 1.052 125 V CA -0.875 61.427 62.300 0.003 0.000 0.908 125 V CB 2.439 34.266 31.823 0.007 0.000 1.001 125 V HN 0.020 nan 8.190 nan 0.000 0.431 126 L N 3.157 124.383 121.223 0.003 0.000 2.461 126 L HA 0.474 4.812 4.340 -0.004 0.000 0.272 126 L C 1.406 178.291 176.870 0.026 0.000 1.197 126 L CA 1.267 56.113 54.840 0.010 0.000 0.836 126 L CB 0.353 42.414 42.059 0.003 0.000 1.105 126 L HN 1.043 nan 8.230 nan 0.000 0.477 127 G N 0.816 109.642 108.800 0.043 0.000 2.380 127 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.197 127 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.197 127 G C 0.821 175.755 174.900 0.056 0.000 1.001 127 G CA 0.199 45.328 45.100 0.047 0.000 0.668 127 G HN 0.569 nan 8.290 nan 0.000 0.483 128 T N 0.699 115.296 114.554 0.072 0.000 2.737 128 T HA 0.114 4.462 4.350 -0.004 0.000 0.265 128 T C 1.024 175.764 174.700 0.065 0.000 1.038 128 T CA 1.101 63.246 62.100 0.075 0.000 1.144 128 T CB -0.063 68.850 68.868 0.074 0.000 0.866 128 T HN 0.449 nan 8.240 nan 0.000 0.434 129 F N 5.300 125.222 119.950 -0.047 0.000 2.543 129 F HA 0.274 4.797 4.527 -0.007 0.000 0.375 129 F C -2.199 173.499 175.800 -0.171 0.000 1.075 129 F CA -3.189 54.757 58.000 -0.091 0.000 1.225 129 F CB 0.468 39.429 39.000 -0.064 0.000 1.099 129 F HN -0.037 nan 8.300 nan 0.000 0.561 130 P HA 0.148 nan 4.420 nan 0.000 0.277 130 P C -1.142 176.106 177.300 -0.088 0.000 1.240 130 P CA -0.491 62.322 63.100 -0.479 0.000 0.798 130 P CB 1.377 32.282 31.700 -1.325 0.000 0.979 131 L N 4.451 125.635 121.223 -0.065 0.000 2.276 131 L HA 0.477 4.814 4.340 -0.004 0.000 0.286 131 L C -2.517 174.369 176.870 0.026 0.000 1.061 131 L CA -2.416 52.447 54.840 0.039 0.000 0.807 131 L CB 0.499 42.580 42.059 0.037 0.000 1.177 131 L HN 0.202 nan 8.230 nan 0.000 0.429 132 P HA 0.256 nan 4.420 nan 0.000 0.285 132 P C -1.382 175.965 177.300 0.079 0.000 1.259 132 P CA -0.240 62.906 63.100 0.077 0.000 0.794 132 P CB 1.368 33.132 31.700 0.108 0.000 0.940 133 V N 3.002 122.958 119.914 0.069 0.000 2.447 133 V HA 0.252 4.369 4.120 -0.004 0.000 0.292 133 V C 0.233 176.365 176.094 0.063 0.000 1.021 133 V CA -0.687 61.650 62.300 0.062 0.000 0.850 133 V CB 1.307 33.157 31.823 0.045 0.000 1.005 133 V HN 0.544 nan 8.190 nan 0.000 0.426 134 E N 4.189 124.428 120.200 0.064 0.000 2.289 134 E HA 0.577 4.925 4.350 -0.004 0.000 0.278 134 E C -1.358 175.269 176.600 0.046 0.000 1.032 134 E CA -0.230 56.206 56.400 0.061 0.000 0.854 134 E CB 1.502 31.239 29.700 0.062 0.000 1.046 134 E HN 0.492 nan 8.360 nan 0.000 0.409 135 V N 5.070 125.009 119.914 0.042 0.000 2.841 135 V HA 0.240 4.358 4.120 -0.004 0.000 0.310 135 V C -0.180 175.928 176.094 0.023 0.000 1.090 135 V CA -1.113 61.205 62.300 0.029 0.000 0.930 135 V CB 1.793 33.626 31.823 0.016 0.000 1.014 135 V HN 0.673 nan 8.190 nan 0.000 0.425 136 I N 4.847 125.429 120.570 0.021 0.000 2.742 136 I HA 0.063 4.230 4.170 -0.004 0.000 0.287 136 I C -1.120 174.998 176.117 0.002 0.000 1.186 136 I CA -1.645 59.663 61.300 0.014 0.000 1.417 136 I CB 0.314 38.321 38.000 0.011 0.000 1.377 136 I HN 0.475 nan 8.210 nan 0.000 0.556 137 P HA -0.211 nan 4.420 nan 0.000 0.217 137 P C 1.845 179.127 177.300 -0.031 0.000 1.151 137 P CA 1.491 64.579 63.100 -0.020 0.000 0.849 137 P CB 0.001 31.704 31.700 0.004 0.000 0.787 138 M N -2.807 116.785 119.600 -0.013 0.000 2.549 138 M HA 0.093 4.571 4.480 -0.004 0.000 0.260 138 M C 1.507 177.803 176.300 -0.006 0.000 1.076 138 M CA 1.997 57.289 55.300 -0.013 0.000 1.090 138 M CB -0.363 32.230 32.600 -0.012 0.000 1.418 138 M HN -0.170 nan 8.290 nan 0.000 0.486 139 A N 0.287 123.111 122.820 0.007 0.000 2.259 139 A HA 0.202 4.520 4.320 -0.004 0.000 0.213 139 A C 2.082 179.704 177.584 0.062 0.000 1.209 139 A CA -0.059 52.015 52.037 0.061 0.000 0.910 139 A CB -0.378 18.669 19.000 0.078 0.000 0.946 139 A HN 0.545 nan 8.150 nan 0.000 0.497 140 R N 0.642 121.126 120.500 -0.027 0.000 2.206 140 R HA -0.247 4.091 4.340 -0.004 0.000 0.240 140 R C 2.196 178.454 176.300 -0.070 0.000 1.117 140 R CA 2.525 58.563 56.100 -0.103 0.000 0.915 140 R CB -0.551 29.585 30.300 -0.273 0.000 0.888 140 R HN 0.467 nan 8.270 nan 0.000 0.432 141 S N -0.598 115.072 115.700 -0.050 0.000 2.368 141 S HA -0.247 4.220 4.470 -0.004 0.000 0.226 141 S C 1.566 176.175 174.600 0.015 0.000 1.044 141 S CA 1.791 59.982 58.200 -0.015 0.000 1.062 141 S CB -0.643 62.563 63.200 0.011 0.000 0.931 141 S HN 0.539 nan 8.310 nan 0.000 0.440 142 Y N 2.087 122.364 120.300 -0.037 0.000 2.145 142 Y HA -0.155 4.394 4.550 -0.002 0.000 0.286 142 Y C 2.223 178.112 175.900 -0.019 0.000 1.145 142 Y CA 1.329 59.415 58.100 -0.024 0.000 1.148 142 Y CB -0.512 37.935 38.460 -0.022 0.000 0.981 142 Y HN 0.026 nan 8.280 nan 0.000 0.507 143 V N 0.882 120.729 119.914 -0.112 0.000 2.343 143 V HA -0.339 3.779 4.120 -0.004 0.000 0.247 143 V C 2.727 178.718 176.094 -0.171 0.000 1.051 143 V CA 1.684 63.876 62.300 -0.180 0.000 1.036 143 V CB -1.616 30.202 31.823 -0.009 0.000 0.654 143 V HN 0.619 nan 8.190 nan 0.000 0.451 144 A N 0.147 122.902 122.820 -0.108 0.000 1.873 144 A HA -0.286 4.031 4.320 -0.004 0.000 0.218 144 A C 2.370 179.896 177.584 -0.098 0.000 1.193 144 A CA 2.192 54.185 52.037 -0.074 0.000 0.629 144 A CB -0.602 18.370 19.000 -0.047 0.000 0.826 144 A HN 0.502 nan 8.150 nan 0.000 0.447 145 R N -0.971 119.449 120.500 -0.133 0.000 2.103 145 R HA -0.165 4.173 4.340 -0.004 0.000 0.242 145 R C 2.261 178.454 176.300 -0.178 0.000 1.142 145 R CA 1.585 57.601 56.100 -0.139 0.000 0.960 145 R CB -0.313 29.904 30.300 -0.137 0.000 0.858 145 R HN 0.564 nan 8.270 nan 0.000 0.439 146 Q N 0.278 119.900 119.800 -0.296 0.000 2.311 146 Q HA -0.014 4.324 4.340 -0.004 0.000 0.203 146 Q C 2.112 178.026 176.000 -0.142 0.000 0.954 146 Q CA 0.886 56.531 55.803 -0.263 0.000 0.885 146 Q CB 0.106 28.606 28.738 -0.398 0.000 0.963 146 Q HN 0.401 nan 8.270 nan 0.000 0.471 147 L N -0.642 120.513 121.223 -0.113 0.000 2.270 147 L HA -0.049 4.289 4.340 -0.004 0.000 0.210 147 L C 2.169 179.019 176.870 -0.032 0.000 1.104 147 L CA 0.232 55.039 54.840 -0.055 0.000 0.804 147 L CB -0.056 41.983 42.059 -0.033 0.000 0.937 147 L HN -0.035 nan 8.230 nan 0.000 0.450 148 V N -0.267 119.623 119.914 -0.040 0.000 2.453 148 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 148 V C 2.420 178.500 176.094 -0.024 0.000 1.048 148 V CA 1.438 63.724 62.300 -0.023 0.000 1.049 148 V CB -0.368 31.441 31.823 -0.024 0.000 0.672 148 V HN 0.377 nan 8.190 nan 0.000 0.457 149 K N 0.029 120.404 120.400 -0.041 0.000 2.113 149 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 149 K C 1.779 178.365 176.600 -0.023 0.000 1.047 149 K CA 1.328 57.594 56.287 -0.035 0.000 0.928 149 K CB -0.287 32.182 32.500 -0.052 0.000 0.716 149 K HN 0.390 nan 8.250 nan 0.000 0.446 150 L N -0.037 121.172 121.223 -0.023 0.000 2.627 150 L HA 0.051 4.388 4.340 -0.004 0.000 0.233 150 L C 0.980 177.850 176.870 -0.001 0.000 1.144 150 L CA 0.337 55.170 54.840 -0.011 0.000 0.892 150 L CB -0.145 41.908 42.059 -0.010 0.000 1.039 150 L HN 0.429 nan 8.230 nan 0.000 0.442 151 G N -0.120 108.680 108.800 0.000 0.000 2.132 151 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.234 151 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.234 151 G C 0.360 175.271 174.900 0.018 0.000 0.989 151 G CA -0.154 44.951 45.100 0.009 0.000 0.676 151 G HN 0.526 nan 8.290 nan 0.000 0.522 152 G N -0.874 107.937 108.800 0.019 0.000 2.552 152 G HA2 0.570 4.528 3.960 -0.004 0.000 0.324 152 G HA3 0.570 4.528 3.960 -0.004 0.000 0.324 152 G C -0.838 174.089 174.900 0.044 0.000 1.217 152 G CA 0.133 45.255 45.100 0.037 0.000 0.989 152 G HN 0.391 nan 8.290 nan 0.000 0.490 153 D N 0.420 120.867 120.400 0.079 0.000 2.456 153 D HA 0.348 4.986 4.640 -0.004 0.000 0.287 153 D C -2.148 174.233 176.300 0.136 0.000 1.186 153 D CA -1.693 52.359 54.000 0.086 0.000 0.916 153 D CB 1.029 41.879 40.800 0.083 0.000 1.029 153 D HN 0.075 nan 8.370 nan 0.000 0.498 154 P HA 0.028 nan 4.420 nan 0.000 0.267 154 P C -0.434 176.949 177.300 0.138 0.000 1.205 154 P CA -0.368 62.799 63.100 0.111 0.000 0.765 154 P CB 0.976 32.709 31.700 0.054 0.000 0.828 155 C N 6.612 126.033 119.300 0.201 0.000 2.322 155 C HA 0.333 4.791 4.460 -0.004 0.000 0.324 155 C C -0.224 174.905 174.990 0.231 0.000 1.249 155 C CA -0.915 58.219 59.018 0.193 0.000 1.453 155 C CB -0.756 27.099 27.740 0.193 0.000 2.145 155 C HN 0.578 nan 8.230 nan 0.000 0.466 156 Y N 5.588 125.920 120.300 0.052 0.000 2.745 156 Y HA 0.191 4.738 4.550 -0.005 0.000 0.335 156 Y C 1.060 176.986 175.900 0.043 0.000 1.212 156 Y CA 0.549 58.675 58.100 0.042 0.000 1.535 156 Y CB 0.146 38.623 38.460 0.029 0.000 1.220 156 Y HN 0.743 nan 8.280 nan 0.000 0.531 157 R N 6.319 126.919 120.500 0.167 0.000 2.878 157 R HA 0.052 4.389 4.340 -0.004 0.000 0.239 157 R C -0.145 175.950 176.300 -0.342 0.000 1.515 157 R CA -0.036 56.039 56.100 -0.042 0.000 1.210 157 R CB -0.290 30.046 30.300 0.059 0.000 1.209 157 R HN 0.757 nan 8.270 nan 0.000 0.610 158 E N 0.040 119.902 120.200 -0.564 0.000 2.404 158 E HA 0.078 4.426 4.350 -0.004 0.000 0.261 158 E C 0.900 177.317 176.600 -0.305 0.000 1.074 158 E CA 0.726 56.707 56.400 -0.698 0.000 0.917 158 E CB 0.832 30.195 29.700 -0.562 0.000 0.965 158 E HN 0.773 nan 8.360 nan 0.000 0.433 159 G N 0.523 109.187 108.800 -0.226 0.000 2.234 159 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.235 159 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.235 159 G C 0.182 175.053 174.900 -0.049 0.000 0.997 159 G CA 0.230 45.270 45.100 -0.100 0.000 0.623 159 G HN 0.520 nan 8.290 nan 0.000 0.514 160 V N -0.498 119.390 119.914 -0.042 0.000 3.158 160 V HA 0.943 5.061 4.120 -0.004 0.000 0.311 160 V C 0.158 176.281 176.094 0.050 0.000 1.181 160 V CA -0.804 61.500 62.300 0.007 0.000 1.054 160 V CB 1.966 33.794 31.823 0.007 0.000 1.085 160 V HN 1.287 nan 8.190 nan 0.000 0.446 161 I N -1.621 118.982 120.570 0.054 0.000 3.102 161 I HA 0.837 5.005 4.170 -0.004 0.000 0.310 161 I C 0.017 176.168 176.117 0.056 0.000 1.246 161 I CA -0.492 60.849 61.300 0.069 0.000 0.979 161 I CB 2.295 40.334 38.000 0.065 0.000 1.267 161 I HN 0.887 nan 8.210 nan 0.000 0.451 162 T N -1.388 113.201 114.554 0.058 0.000 2.770 162 T HA 0.267 4.615 4.350 -0.004 0.000 0.281 162 T C 0.533 175.258 174.700 0.041 0.000 0.981 162 T CA -0.024 62.106 62.100 0.050 0.000 0.955 162 T CB 0.800 69.701 68.868 0.054 0.000 1.060 162 T HN 0.665 nan 8.240 nan 0.000 0.531 163 D N 0.529 120.951 120.400 0.037 0.000 2.144 163 D HA -0.110 4.528 4.640 -0.004 0.000 0.199 163 D C 1.910 178.227 176.300 0.029 0.000 0.984 163 D CA 0.943 54.961 54.000 0.030 0.000 0.834 163 D CB -0.402 40.415 40.800 0.028 0.000 0.955 163 D HN 0.503 nan 8.370 nan 0.000 0.465 164 N N 0.301 119.020 118.700 0.031 0.000 2.272 164 N HA -0.119 4.618 4.740 -0.004 0.000 0.185 164 N C 1.563 177.090 175.510 0.028 0.000 1.014 164 N CA 1.554 54.620 53.050 0.027 0.000 0.870 164 N CB 0.083 38.587 38.487 0.028 0.000 0.975 164 N HN 0.372 nan 8.380 nan 0.000 0.433 165 G N 0.123 108.943 108.800 0.034 0.000 2.157 165 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.239 165 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.239 165 G C -0.024 174.901 174.900 0.042 0.000 0.982 165 G CA -0.262 44.860 45.100 0.036 0.000 0.650 165 G HN 0.272 nan 8.290 nan 0.000 0.527 166 N N 0.024 118.751 118.700 0.045 0.000 2.424 166 N HA 0.536 5.274 4.740 -0.004 0.000 0.257 166 N C 0.801 176.356 175.510 0.075 0.000 1.250 166 N CA 0.471 53.551 53.050 0.050 0.000 0.946 166 N CB 1.681 40.194 38.487 0.043 0.000 1.175 166 N HN 0.822 nan 8.380 nan 0.000 0.477 167 V N -1.727 118.236 119.914 0.081 0.000 3.096 167 V HA 0.664 4.782 4.120 -0.004 0.000 0.319 167 V C 0.073 176.244 176.094 0.129 0.000 1.082 167 V CA -0.850 61.538 62.300 0.146 0.000 1.022 167 V CB 0.943 32.856 31.823 0.151 0.000 1.103 167 V HN 0.427 nan 8.190 nan 0.000 0.455 168 I N 1.954 122.635 120.570 0.184 0.000 2.433 168 I HA 0.479 4.647 4.170 -0.004 0.000 0.292 168 I C -0.570 175.659 176.117 0.187 0.000 1.001 168 I CA -0.359 61.029 61.300 0.147 0.000 1.119 168 I CB 1.763 39.835 38.000 0.120 0.000 1.289 168 I HN 0.444 nan 8.210 nan 0.000 0.438 169 L N 5.492 126.790 121.223 0.125 0.000 2.280 169 L HA 0.413 4.751 4.340 -0.004 0.000 0.287 169 L C -0.783 176.144 176.870 0.096 0.000 1.023 169 L CA -0.642 54.273 54.840 0.125 0.000 0.819 169 L CB 0.894 42.998 42.059 0.075 0.000 1.212 169 L HN 0.513 nan 8.230 nan 0.000 0.420 170 D N 3.791 124.256 120.400 0.108 0.000 2.280 170 D HA 0.210 4.848 4.640 -0.004 0.000 0.243 170 D C -0.345 175.975 176.300 0.034 0.000 1.129 170 D CA -0.141 53.870 54.000 0.018 0.000 0.848 170 D CB 2.623 43.396 40.800 -0.045 0.000 1.107 170 D HN 0.075 nan 8.370 nan 0.000 0.471 171 V N 3.985 123.872 119.914 -0.044 0.000 2.333 171 V HA 0.165 4.283 4.120 -0.004 0.000 0.274 171 V C -0.400 175.681 176.094 -0.020 0.000 1.028 171 V CA -0.654 61.667 62.300 0.035 0.000 0.851 171 V CB -0.101 31.740 31.823 0.031 0.000 1.000 171 V HN 0.349 nan 8.190 nan 0.000 0.456 172 Y N 1.816 122.119 120.300 0.005 0.000 2.376 172 Y HA 0.625 5.173 4.550 -0.004 0.000 0.325 172 Y C 1.364 177.267 175.900 0.005 0.000 1.199 172 Y CA 0.360 58.459 58.100 -0.002 0.000 1.206 172 Y CB 1.626 40.075 38.460 -0.018 0.000 1.229 172 Y HN 0.800 nan 8.280 nan 0.000 0.480 173 G N 1.380 110.272 108.800 0.153 0.000 2.136 173 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.242 173 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.242 173 G C -0.166 174.772 174.900 0.062 0.000 0.989 173 G CA -0.213 44.948 45.100 0.101 0.000 0.682 173 G HN 0.467 nan 8.290 nan 0.000 0.522 174 M N -0.019 119.611 119.600 0.051 0.000 2.235 174 M HA 0.392 4.870 4.480 -0.004 0.000 0.351 174 M C 0.353 176.672 176.300 0.031 0.000 1.178 174 M CA 0.206 55.526 55.300 0.034 0.000 1.143 174 M CB 0.908 33.525 32.600 0.028 0.000 1.530 174 M HN 0.100 nan 8.290 nan 0.000 0.461 175 K N 3.727 124.142 120.400 0.024 0.000 2.299 175 K HA 0.446 4.764 4.320 -0.004 0.000 0.268 175 K C -0.847 175.761 176.600 0.014 0.000 1.075 175 K CA -0.006 56.293 56.287 0.020 0.000 0.936 175 K CB 0.375 32.885 32.500 0.017 0.000 1.228 175 K HN 0.578 nan 8.250 nan 0.000 0.454 176 I N 3.811 124.389 120.570 0.014 0.000 2.206 176 I HA -0.037 4.130 4.170 -0.004 0.000 0.292 176 I C 1.190 177.308 176.117 0.002 0.000 1.156 176 I CA -0.145 61.161 61.300 0.010 0.000 1.356 176 I CB 0.065 38.073 38.000 0.013 0.000 1.494 176 I HN 0.714 nan 8.210 nan 0.000 0.601 177 T N -0.081 114.473 114.554 0.000 0.000 2.904 177 T HA -0.084 4.263 4.350 -0.004 0.000 0.267 177 T C 1.184 175.877 174.700 -0.012 0.000 1.059 177 T CA 0.777 62.874 62.100 -0.005 0.000 1.137 177 T CB -0.103 68.763 68.868 -0.003 0.000 0.879 177 T HN 0.344 nan 8.240 nan 0.000 0.467 178 N N 1.974 120.666 118.700 -0.012 0.000 3.012 178 N HA 0.314 5.052 4.740 -0.004 0.000 0.270 178 N C -2.404 173.092 175.510 -0.023 0.000 1.469 178 N CA -2.320 50.718 53.050 -0.020 0.000 0.928 178 N CB 1.407 39.886 38.487 -0.013 0.000 1.219 178 N HN 0.073 nan 8.380 nan 0.000 0.492 179 P HA -0.069 nan 4.420 nan 0.000 0.218 179 P C 1.088 178.361 177.300 -0.047 0.000 1.149 179 P CA 1.065 64.148 63.100 -0.028 0.000 0.817 179 P CB 0.586 32.269 31.700 -0.029 0.000 0.785 180 K N -0.367 119.962 120.400 -0.118 0.000 2.148 180 K HA -0.164 4.154 4.320 -0.004 0.000 0.204 180 K C 2.283 178.887 176.600 0.007 0.000 1.050 180 K CA 1.038 57.189 56.287 -0.227 0.000 0.942 180 K CB -0.185 32.027 32.500 -0.481 0.000 0.724 180 K HN 0.176 nan 8.250 nan 0.000 0.446 181 Q N 0.635 120.438 119.800 0.005 0.000 2.163 181 Q HA -0.100 4.238 4.340 -0.004 0.000 0.198 181 Q C 2.116 178.140 176.000 0.040 0.000 0.954 181 Q CA 0.607 56.434 55.803 0.040 0.000 0.851 181 Q CB 0.114 28.863 28.738 0.017 0.000 0.928 181 Q HN 0.167 nan 8.270 nan 0.000 0.459 182 L N 1.886 123.125 121.223 0.026 0.000 2.042 182 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 182 L C 2.200 179.093 176.870 0.039 0.000 1.076 182 L CA 2.208 57.065 54.840 0.027 0.000 0.749 182 L CB -0.630 41.441 42.059 0.021 0.000 0.893 182 L HN 0.313 nan 8.230 nan 0.000 0.432 183 E N -1.219 119.017 120.200 0.060 0.000 2.268 183 E HA -0.220 4.127 4.350 -0.004 0.000 0.195 183 E C 1.417 178.048 176.600 0.051 0.000 0.995 183 E CA 1.119 57.559 56.400 0.066 0.000 0.836 183 E CB 0.050 29.816 29.700 0.111 0.000 0.763 183 E HN 0.555 nan 8.360 nan 0.000 0.491 184 D N 0.608 121.049 120.400 0.068 0.000 2.103 184 D HA -0.141 4.497 4.640 -0.004 0.000 0.199 184 D C 1.993 178.303 176.300 0.016 0.000 0.978 184 D CA 0.966 54.983 54.000 0.029 0.000 0.829 184 D CB -0.299 40.530 40.800 0.049 0.000 0.981 184 D HN 0.294 nan 8.370 nan 0.000 0.464 185 Q N 0.239 120.052 119.800 0.022 0.000 2.030 185 Q HA -0.121 4.217 4.340 -0.004 0.000 0.204 185 Q C 2.493 178.499 176.000 0.009 0.000 0.986 185 Q CA 1.099 56.910 55.803 0.013 0.000 0.843 185 Q CB -0.146 28.599 28.738 0.011 0.000 0.904 185 Q HN 0.366 nan 8.270 nan 0.000 0.420 186 I N 0.557 121.134 120.570 0.010 0.000 2.202 186 I HA -0.259 3.908 4.170 -0.004 0.000 0.242 186 I C 1.791 177.914 176.117 0.010 0.000 1.091 186 I CA 1.223 62.528 61.300 0.008 0.000 1.368 186 I CB -0.764 37.244 38.000 0.013 0.000 1.058 186 I HN 0.274 nan 8.210 nan 0.000 0.410 187 N N 0.991 119.693 118.700 0.004 0.000 2.247 187 N HA -0.186 4.552 4.740 -0.004 0.000 0.189 187 N C 1.663 177.172 175.510 -0.002 0.000 1.009 187 N CA 1.066 54.112 53.050 -0.008 0.000 0.872 187 N CB -0.097 38.372 38.487 -0.030 0.000 0.980 187 N HN 0.400 nan 8.380 nan 0.000 0.436 188 A N 0.317 123.140 122.820 0.006 0.000 2.238 188 A HA 0.124 4.441 4.320 -0.004 0.000 0.208 188 A C 0.724 178.331 177.584 0.039 0.000 1.177 188 A CA 0.171 52.217 52.037 0.015 0.000 0.804 188 A CB 0.033 19.042 19.000 0.014 0.000 0.823 188 A HN 0.149 nan 8.150 nan 0.000 0.482 189 I N 1.753 122.351 120.570 0.047 0.000 2.315 189 I HA 0.240 4.407 4.170 -0.004 0.000 0.291 189 I C -2.418 173.773 176.117 0.123 0.000 1.006 189 I CA -2.382 58.975 61.300 0.096 0.000 1.265 189 I CB 1.537 39.569 38.000 0.053 0.000 1.387 189 I HN -0.012 nan 8.210 nan 0.000 0.475 190 P HA 0.139 nan 4.420 nan 0.000 0.267 190 P C 0.802 178.183 177.300 0.135 0.000 1.205 190 P CA 0.466 63.624 63.100 0.096 0.000 0.765 190 P CB 0.899 32.610 31.700 0.019 0.000 0.828 191 G N 1.455 110.300 108.800 0.074 0.000 2.339 191 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.209 191 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.209 191 G C -0.160 174.774 174.900 0.055 0.000 1.015 191 G CA -0.285 44.860 45.100 0.075 0.000 0.635 191 G HN 0.521 nan 8.290 nan 0.000 0.499 192 V N 2.710 122.658 119.914 0.056 0.000 2.427 192 V HA 0.345 4.463 4.120 -0.004 0.000 0.268 192 V C 1.793 177.902 176.094 0.025 0.000 1.046 192 V CA 0.365 62.688 62.300 0.038 0.000 0.970 192 V CB 1.331 33.173 31.823 0.032 0.000 1.001 192 V HN 0.253 nan 8.190 nan 0.000 0.476 193 V N 3.996 123.924 119.914 0.024 0.000 2.379 193 V HA 0.053 4.170 4.120 -0.004 0.000 0.243 193 V C 0.851 176.953 176.094 0.012 0.000 1.035 193 V CA 1.379 63.690 62.300 0.018 0.000 1.035 193 V CB -0.162 31.674 31.823 0.023 0.000 0.673 193 V HN 0.930 nan 8.190 nan 0.000 0.457 194 T N -0.448 114.119 114.554 0.022 0.000 3.012 194 T HA 0.511 4.859 4.350 -0.004 0.000 0.330 194 T C -1.313 173.411 174.700 0.040 0.000 1.321 194 T CA -0.241 61.870 62.100 0.020 0.000 1.067 194 T CB 2.599 71.486 68.868 0.032 0.000 1.235 194 T HN 0.033 nan 8.240 nan 0.000 0.479 195 V N 1.776 121.710 119.914 0.034 0.000 2.513 195 V HA 0.756 4.873 4.120 -0.004 0.000 0.299 195 V C 1.088 177.252 176.094 0.117 0.000 1.035 195 V CA -0.095 62.243 62.300 0.063 0.000 0.889 195 V CB 1.611 33.460 31.823 0.043 0.000 0.988 195 V HN 1.103 nan 8.190 nan 0.000 0.440 196 G N 5.861 114.763 108.800 0.171 0.000 2.882 196 G HA2 0.060 4.018 3.960 -0.004 0.000 0.206 196 G HA3 0.060 4.018 3.960 -0.004 0.000 0.206 196 G C 0.485 175.611 174.900 0.376 0.000 1.155 196 G CA -0.117 45.163 45.100 0.298 0.000 0.800 196 G HN 0.599 nan 8.290 nan 0.000 0.524 197 L N 0.663 122.026 121.223 0.234 0.000 2.418 197 L HA 0.275 4.613 4.340 -0.004 0.000 0.274 197 L C -0.266 176.748 176.870 0.240 0.000 1.135 197 L CA -0.457 54.503 54.840 0.200 0.000 0.870 197 L CB 0.670 42.785 42.059 0.093 0.000 1.154 197 L HN -0.013 nan 8.230 nan 0.000 0.462 198 F N 2.700 122.623 119.950 -0.045 0.000 2.550 198 F HA 0.344 4.867 4.527 -0.008 0.000 0.312 198 F C 0.849 176.583 175.800 -0.110 0.000 1.256 198 F CA -0.296 57.658 58.000 -0.077 0.000 1.182 198 F CB 0.615 39.547 39.000 -0.113 0.000 1.383 198 F HN 0.538 nan 8.300 nan 0.000 0.541 199 A N -0.844 121.989 122.820 0.023 0.000 2.026 199 A HA 0.057 4.374 4.320 -0.004 0.000 0.201 199 A C 2.020 179.529 177.584 -0.125 0.000 1.318 199 A CA 0.390 52.395 52.037 -0.052 0.000 0.857 199 A CB -0.268 18.695 19.000 -0.061 0.000 0.939 199 A HN 0.432 nan 8.150 nan 0.000 0.476 200 H N -0.752 118.272 119.070 -0.077 0.000 2.395 200 H HA 0.075 4.632 4.556 0.002 0.000 0.299 200 H C 0.429 175.705 175.328 -0.087 0.000 1.070 200 H CA 1.132 57.133 56.048 -0.079 0.000 1.356 200 H CB 0.313 30.024 29.762 -0.085 0.000 1.401 200 H HN 0.123 nan 8.280 nan 0.000 0.524 201 R N 1.508 122.001 120.500 -0.012 0.000 2.407 201 R HA 0.283 4.621 4.340 -0.004 0.000 0.298 201 R C -0.269 175.961 176.300 -0.117 0.000 1.166 201 R CA -0.267 55.800 56.100 -0.054 0.000 1.006 201 R CB 0.584 30.844 30.300 -0.068 0.000 1.145 201 R HN 0.249 nan 8.270 nan 0.000 0.538 202 G N 1.346 110.059 108.800 -0.144 0.000 2.606 202 G HA2 0.554 4.512 3.960 -0.004 0.000 0.262 202 G HA3 0.554 4.512 3.960 -0.004 0.000 0.262 202 G C -0.855 173.783 174.900 -0.437 0.000 1.394 202 G CA -0.381 44.573 45.100 -0.243 0.000 1.044 202 G HN 0.611 nan 8.290 nan 0.000 0.553 203 A N -0.670 121.893 122.820 -0.429 0.000 2.440 203 A HA 0.407 4.725 4.320 -0.004 0.000 0.251 203 A C 0.771 178.305 177.584 -0.084 0.000 1.089 203 A CA -0.130 51.723 52.037 -0.307 0.000 0.779 203 A CB 0.307 19.219 19.000 -0.148 0.000 1.022 203 A HN 0.542 nan 8.150 nan 0.000 0.492 204 D N 0.810 121.233 120.400 0.038 0.000 2.216 204 D HA 0.069 4.706 4.640 -0.004 0.000 0.208 204 D C 0.175 176.478 176.300 0.005 0.000 0.960 204 D CA 1.323 55.341 54.000 0.030 0.000 0.861 204 D CB 0.309 41.150 40.800 0.068 0.000 0.985 204 D HN 0.293 nan 8.370 nan 0.000 0.493 205 V N 1.510 121.410 119.914 -0.023 0.000 2.555 205 V HA 0.320 4.438 4.120 -0.004 0.000 0.302 205 V C -0.017 176.037 176.094 -0.066 0.000 1.038 205 V CA -0.787 61.462 62.300 -0.085 0.000 0.887 205 V CB 2.556 34.201 31.823 -0.298 0.000 0.991 205 V HN -0.227 nan 8.190 nan 0.000 0.434 206 V N 5.484 125.369 119.914 -0.048 0.000 2.304 206 V HA 0.438 4.556 4.120 -0.004 0.000 0.278 206 V C -0.068 176.005 176.094 -0.035 0.000 1.018 206 V CA -0.264 62.013 62.300 -0.039 0.000 0.814 206 V CB 1.197 33.002 31.823 -0.029 0.000 1.021 206 V HN 0.681 nan 8.190 nan 0.000 0.440 207 I N 4.279 124.818 120.570 -0.051 0.000 2.276 207 I HA 0.227 4.394 4.170 -0.004 0.000 0.290 207 I C 0.552 176.665 176.117 -0.006 0.000 1.109 207 I CA 0.264 61.551 61.300 -0.022 0.000 1.229 207 I CB 0.772 38.753 38.000 -0.032 0.000 1.452 207 I HN 0.509 nan 8.210 nan 0.000 0.497 208 T N 3.997 118.554 114.554 0.004 0.000 2.909 208 T HA 0.399 4.746 4.350 -0.004 0.000 0.289 208 T C 0.564 175.275 174.700 0.018 0.000 1.005 208 T CA -0.446 61.658 62.100 0.005 0.000 1.084 208 T CB 1.585 70.454 68.868 0.002 0.000 0.975 208 T HN 0.720 nan 8.240 nan 0.000 0.509 209 G N 1.644 110.455 108.800 0.018 0.000 2.522 209 G HA2 0.532 4.490 3.960 -0.004 0.000 0.318 209 G HA3 0.532 4.490 3.960 -0.004 0.000 0.318 209 G C -0.118 174.791 174.900 0.014 0.000 1.192 209 G CA -0.572 44.541 45.100 0.022 0.000 0.988 209 G HN 0.814 nan 8.290 nan 0.000 0.480 210 T N 0.787 115.348 114.554 0.013 0.000 2.908 210 T HA 0.579 4.927 4.350 -0.004 0.000 0.290 210 T C -1.722 172.982 174.700 0.006 0.000 1.034 210 T CA -2.015 60.090 62.100 0.009 0.000 1.010 210 T CB 2.629 71.502 68.868 0.009 0.000 1.068 210 T HN 0.029 nan 8.240 nan 0.000 0.481 211 P HA -0.122 nan 4.420 nan 0.000 0.220 211 P C 0.406 177.706 177.300 -0.000 0.000 1.144 211 P CA 1.164 64.265 63.100 0.002 0.000 0.808 211 P CB 0.039 31.741 31.700 0.002 0.000 0.763 212 E N -0.745 119.456 120.200 0.002 0.000 3.582 212 E HA 0.490 4.838 4.350 -0.004 0.000 0.217 212 E C 0.772 177.374 176.600 0.004 0.000 1.092 212 E CA -0.321 56.079 56.400 0.001 0.000 1.365 212 E CB -0.239 29.462 29.700 0.001 0.000 1.278 212 E HN 0.131 nan 8.360 nan 0.000 0.439 213 G N 0.576 109.379 108.800 0.004 0.000 2.549 213 G HA2 0.073 4.031 3.960 -0.004 0.000 0.404 213 G HA3 0.073 4.031 3.960 -0.004 0.000 0.404 213 G C -0.691 174.222 174.900 0.022 0.000 1.292 213 G CA -0.529 44.577 45.100 0.010 0.000 0.935 213 G HN 0.614 nan 8.290 nan 0.000 0.512 214 A N 0.172 123.014 122.820 0.036 0.000 2.409 214 A HA 0.634 4.952 4.320 -0.004 0.000 0.262 214 A C 0.526 178.137 177.584 0.045 0.000 1.113 214 A CA 0.705 52.771 52.037 0.049 0.000 0.790 214 A CB 0.647 19.693 19.000 0.077 0.000 1.046 214 A HN 0.901 nan 8.150 nan 0.000 0.496 215 K N 3.986 124.409 120.400 0.038 0.000 2.307 215 K HA 0.529 4.847 4.320 -0.004 0.000 0.263 215 K C -1.307 175.318 176.600 0.041 0.000 0.973 215 K CA -0.324 55.985 56.287 0.037 0.000 0.846 215 K CB 0.702 33.217 32.500 0.025 0.000 1.100 215 K HN 0.716 nan 8.250 nan 0.000 0.438 216 I N 4.992 125.596 120.570 0.057 0.000 2.359 216 I HA 0.165 4.333 4.170 -0.004 0.000 0.294 216 I C 0.247 176.398 176.117 0.056 0.000 0.987 216 I CA -0.635 60.706 61.300 0.069 0.000 1.225 216 I CB 1.484 39.564 38.000 0.134 0.000 1.366 216 I HN 0.554 nan 8.210 nan 0.000 0.466 217 E N 6.701 126.923 120.200 0.035 0.000 2.212 217 E HA 0.628 4.976 4.350 -0.004 0.000 0.268 217 E C -1.061 175.558 176.600 0.032 0.000 0.902 217 E CA -0.684 55.735 56.400 0.031 0.000 0.779 217 E CB 3.113 32.821 29.700 0.013 0.000 1.172 217 E HN 0.606 nan 8.360 nan 0.000 0.409 218 E N 0.000 120.227 120.200 0.045 0.000 2.725 218 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 218 E CA 0.000 56.436 56.400 0.060 0.000 0.976 218 E CB 0.000 29.773 29.700 0.122 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440