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 1vqn_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 I N -1.618 118.846 120.570 -0.177 0.000 2.934 2 I HA 0.859 5.029 4.170 0.000 0.000 0.315 2 I C 0.023 175.993 176.117 -0.244 0.000 0.997 2 I CA -0.672 60.478 61.300 -0.249 0.000 1.184 2 I CB 1.849 39.614 38.000 -0.391 0.000 1.400 2 I HN 0.347 nan 8.210 nan 0.000 0.549 3 S N 0.773 116.328 115.700 -0.242 0.000 2.568 3 S HA 0.496 4.966 4.470 0.000 0.000 0.293 3 S C -1.061 173.404 174.600 -0.225 0.000 1.089 3 S CA -0.428 57.651 58.200 -0.203 0.000 0.945 3 S CB 1.167 64.316 63.200 -0.085 0.000 1.077 3 S HN 0.451 nan 8.310 nan 0.000 0.485 4 Y N 2.029 122.295 120.300 -0.057 0.000 2.805 4 Y HA -0.040 4.510 4.550 0.000 0.000 0.331 4 Y C 1.920 177.766 175.900 -0.091 0.000 1.241 4 Y CA 0.243 58.304 58.100 -0.065 0.000 1.546 4 Y CB 0.213 38.633 38.460 -0.067 0.000 1.248 4 Y HN 0.763 nan 8.280 nan 0.000 0.559 5 S N 0.684 116.391 115.700 0.013 0.000 2.593 5 S HA 0.261 4.731 4.470 0.000 0.000 0.217 5 S C 0.091 174.652 174.600 -0.065 0.000 0.966 5 S CA -0.223 57.971 58.200 -0.010 0.000 0.914 5 S CB -0.195 63.042 63.200 0.062 0.000 0.776 5 S HN 0.297 nan 8.310 nan 0.000 0.523 6 V N 1.542 121.363 119.914 -0.155 0.000 2.789 6 V HA 0.352 4.472 4.120 0.000 0.000 0.311 6 V C -0.452 175.575 176.094 -0.112 0.000 1.073 6 V CA -1.090 61.099 62.300 -0.184 0.000 0.921 6 V CB 2.179 33.751 31.823 -0.419 0.000 1.009 6 V HN 0.361 nan 8.190 nan 0.000 0.426 7 E N 2.238 122.395 120.200 -0.073 0.000 2.398 7 E HA 0.535 4.885 4.350 0.000 0.000 0.263 7 E C -0.220 176.334 176.600 -0.077 0.000 1.046 7 E CA -0.027 56.339 56.400 -0.057 0.000 0.908 7 E CB 1.058 30.737 29.700 -0.035 0.000 0.963 7 E HN 0.813 nan 8.360 nan 0.000 0.431 8 A N 2.780 125.550 122.820 -0.082 0.000 2.429 8 A HA 0.148 4.468 4.320 0.000 0.000 0.289 8 A C -1.152 176.392 177.584 -0.066 0.000 1.043 8 A CA -0.822 51.159 52.037 -0.094 0.000 0.722 8 A CB 1.269 20.172 19.000 -0.161 0.000 1.243 8 A HN 0.589 nan 8.150 nan 0.000 0.415 9 D N 5.077 125.452 120.400 -0.042 0.000 2.342 9 D HA 0.147 4.787 4.640 0.000 0.000 0.260 9 D C -1.077 175.223 176.300 0.001 0.000 1.278 9 D CA -1.453 52.537 54.000 -0.015 0.000 0.910 9 D CB 1.260 42.059 40.800 -0.001 0.000 1.079 9 D HN 0.275 nan 8.370 nan 0.000 0.496 10 P HA -0.156 nan 4.420 nan 0.000 0.217 10 P C 0.566 177.932 177.300 0.110 0.000 1.148 10 P CA 0.845 63.967 63.100 0.035 0.000 0.828 10 P CB 0.490 32.199 31.700 0.015 0.000 0.783 11 D N -0.321 120.134 120.400 0.092 0.000 2.310 11 D HA -0.055 4.585 4.640 0.000 0.000 0.212 11 D C 1.318 177.788 176.300 0.284 0.000 0.965 11 D CA 1.583 55.656 54.000 0.121 0.000 0.879 11 D CB -0.362 40.471 40.800 0.056 0.000 0.921 11 D HN 0.356 nan 8.370 nan 0.000 0.510 12 T N -3.512 111.202 114.554 0.266 0.000 3.516 12 T HA 0.308 4.658 4.350 0.000 0.000 0.300 12 T C 0.067 174.715 174.700 -0.087 0.000 0.995 12 T CA -0.535 61.718 62.100 0.254 0.000 0.982 12 T CB 0.491 69.427 68.868 0.114 0.000 1.199 12 T HN -0.237 nan 8.240 nan 0.000 0.481 13 T N 1.320 115.826 114.554 -0.080 0.000 2.982 13 T HA 0.743 5.093 4.350 0.000 0.000 0.321 13 T C -1.582 173.020 174.700 -0.164 0.000 1.229 13 T CA -0.327 61.639 62.100 -0.223 0.000 1.044 13 T CB 1.731 70.530 68.868 -0.116 0.000 1.184 13 T HN 0.612 nan 8.240 nan 0.000 0.477 14 A N 3.138 125.830 122.820 -0.214 0.000 2.374 14 A HA 0.904 5.224 4.320 0.000 0.000 0.317 14 A C -0.741 176.788 177.584 -0.091 0.000 1.094 14 A CA -0.735 51.248 52.037 -0.090 0.000 0.765 14 A CB 1.285 20.244 19.000 -0.068 0.000 1.268 14 A HN 0.729 nan 8.150 nan 0.000 0.438 15 K N -0.114 120.242 120.400 -0.073 0.000 2.352 15 K HA 0.891 5.211 4.320 0.000 0.000 0.240 15 K C -0.741 175.903 176.600 0.073 0.000 1.017 15 K CA -0.618 55.621 56.287 -0.080 0.000 0.851 15 K CB 2.577 34.846 32.500 -0.385 0.000 1.261 15 K HN 1.136 nan 8.250 nan 0.000 0.451 16 A N 1.157 124.102 122.820 0.209 0.000 2.599 16 A HA 0.663 4.983 4.320 0.000 0.000 0.294 16 A C -1.676 176.027 177.584 0.199 0.000 1.055 16 A CA -0.728 51.419 52.037 0.183 0.000 0.683 16 A CB 1.372 20.430 19.000 0.097 0.000 1.278 16 A HN 0.575 nan 8.150 nan 0.000 0.412 17 M N 1.403 121.057 119.600 0.089 0.000 2.520 17 M HA 0.495 4.975 4.480 0.000 0.000 0.283 17 M C -1.574 174.702 176.300 -0.041 0.000 1.237 17 M CA -0.364 54.933 55.300 -0.006 0.000 0.885 17 M CB 2.298 34.848 32.600 -0.083 0.000 1.727 17 M HN 0.635 nan 8.290 nan 0.000 0.468 18 L N 2.143 123.319 121.223 -0.078 0.000 2.331 18 L HA 0.667 5.007 4.340 0.000 0.000 0.275 18 L C -0.493 176.338 176.870 -0.066 0.000 1.022 18 L CA -1.024 53.766 54.840 -0.083 0.000 0.812 18 L CB 1.514 43.490 42.059 -0.138 0.000 1.257 18 L HN 0.559 nan 8.230 nan 0.000 0.435 19 R N 1.938 122.408 120.500 -0.050 0.000 2.513 19 R HA 0.253 4.593 4.340 0.000 0.000 0.301 19 R C -0.480 175.799 176.300 -0.035 0.000 0.968 19 R CA -0.720 55.352 56.100 -0.045 0.000 0.872 19 R CB 1.612 31.887 30.300 -0.042 0.000 1.177 19 R HN 0.645 nan 8.270 nan 0.000 0.444 20 E N 1.366 121.544 120.200 -0.036 0.000 2.328 20 E HA -0.242 4.108 4.350 0.000 0.000 0.233 20 E C -0.342 176.247 176.600 -0.019 0.000 1.219 20 E CA 0.697 57.079 56.400 -0.031 0.000 0.717 20 E CB -0.418 29.265 29.700 -0.029 0.000 1.210 20 E HN 0.185 nan 8.360 nan 0.000 0.381 21 R N 0.889 121.381 120.500 -0.013 0.000 2.491 21 R HA 0.121 4.461 4.340 0.000 0.000 0.283 21 R C 0.478 176.785 176.300 0.010 0.000 1.072 21 R CA 0.188 56.289 56.100 0.001 0.000 1.048 21 R CB 0.429 30.732 30.300 0.006 0.000 0.983 21 R HN 0.310 nan 8.270 nan 0.000 0.450 22 Q N 4.117 123.926 119.800 0.015 0.000 2.571 22 Q HA 0.292 4.632 4.340 0.000 0.000 0.222 22 Q C -0.044 175.973 176.000 0.028 0.000 1.167 22 Q CA -0.010 55.801 55.803 0.013 0.000 0.966 22 Q CB 0.455 29.200 28.738 0.011 0.000 1.274 22 Q HN 0.472 nan 8.270 nan 0.000 0.552 23 M N -1.872 117.750 119.600 0.036 0.000 2.644 23 M HA 0.457 4.937 4.480 0.000 0.000 0.273 23 M C -0.524 175.793 176.300 0.029 0.000 1.253 23 M CA -1.072 54.260 55.300 0.054 0.000 0.852 23 M CB 1.783 34.446 32.600 0.104 0.000 1.708 23 M HN 0.071 nan 8.290 nan 0.000 0.471 24 S N 0.884 116.565 115.700 -0.031 0.000 2.596 24 S HA 0.047 4.517 4.470 0.000 0.000 0.298 24 S C 0.392 174.968 174.600 -0.039 0.000 1.255 24 S CA -0.220 57.871 58.200 -0.181 0.000 1.083 24 S CB -0.117 62.669 63.200 -0.689 0.000 0.837 24 S HN 0.654 nan 8.310 nan 0.000 0.499 25 F N 5.810 125.652 119.950 -0.179 0.000 2.146 25 F HA 0.067 4.594 4.527 0.000 0.000 0.298 25 F C 1.879 177.570 175.800 -0.182 0.000 1.096 25 F CA 1.577 59.498 58.000 -0.132 0.000 1.275 25 F CB -0.482 38.436 39.000 -0.136 0.000 1.008 25 F HN 0.690 nan 8.300 nan 0.000 0.480 26 K N -0.651 119.465 120.400 -0.474 0.000 2.103 26 K HA -0.206 4.114 4.320 0.000 0.000 0.207 26 K C 1.992 178.334 176.600 -0.430 0.000 1.048 26 K CA 1.964 57.835 56.287 -0.694 0.000 0.930 26 K CB -0.553 31.449 32.500 -0.829 0.000 0.716 26 K HN 0.519 nan 8.250 nan 0.000 0.444 27 H N -0.408 118.455 119.070 -0.343 0.000 2.357 27 H HA -0.021 4.535 4.556 0.000 0.000 0.301 27 H C 2.328 177.512 175.328 -0.240 0.000 1.082 27 H CA 0.815 56.689 56.048 -0.290 0.000 1.342 27 H CB 0.236 29.960 29.762 -0.063 0.000 1.389 27 H HN 0.092 nan 8.280 nan 0.000 0.511 28 S N 0.743 116.441 115.700 -0.004 0.000 2.370 28 S HA -0.152 4.318 4.470 0.000 0.000 0.226 28 S C 1.891 176.428 174.600 -0.104 0.000 1.033 28 S CA 1.247 59.488 58.200 0.069 0.000 1.011 28 S CB -0.076 63.290 63.200 0.278 0.000 0.852 28 S HN 0.404 nan 8.310 nan 0.000 0.457 29 K N 1.495 121.711 120.400 -0.306 0.000 2.097 29 K HA -0.035 4.285 4.320 0.000 0.000 0.206 29 K C 2.411 178.860 176.600 -0.251 0.000 1.049 29 K CA 1.228 57.325 56.287 -0.317 0.000 0.933 29 K CB -0.343 31.898 32.500 -0.432 0.000 0.717 29 K HN 0.346 nan 8.250 nan 0.000 0.442 30 A N 1.642 124.293 122.820 -0.282 0.000 1.877 30 A HA -0.140 4.180 4.320 0.000 0.000 0.216 30 A C 2.166 179.632 177.584 -0.197 0.000 1.186 30 A CA 1.303 53.187 52.037 -0.255 0.000 0.620 30 A CB -0.555 18.213 19.000 -0.385 0.000 0.822 30 A HN 0.168 nan 8.150 nan 0.000 0.443 31 I N -0.457 119.957 120.570 -0.261 0.000 2.202 31 I HA -0.220 3.950 4.170 0.000 0.000 0.242 31 I C 3.005 178.898 176.117 -0.374 0.000 1.091 31 I CA 0.868 61.948 61.300 -0.367 0.000 1.368 31 I CB -0.451 37.106 38.000 -0.739 0.000 1.058 31 I HN 0.358 nan 8.210 nan 0.000 0.410 32 A N 1.214 123.846 122.820 -0.313 0.000 1.859 32 A HA -0.306 4.014 4.320 0.000 0.000 0.217 32 A C 2.433 179.941 177.584 -0.127 0.000 1.198 32 A CA 2.276 54.259 52.037 -0.089 0.000 0.629 32 A CB -0.900 18.115 19.000 0.025 0.000 0.830 32 A HN 0.385 nan 8.150 nan 0.000 0.446 33 R N -0.499 119.909 120.500 -0.152 0.000 2.140 33 R HA -0.273 4.067 4.340 0.000 0.000 0.250 33 R C 2.044 178.247 176.300 -0.161 0.000 1.150 33 R CA 2.287 58.293 56.100 -0.157 0.000 0.966 33 R CB -0.275 29.919 30.300 -0.177 0.000 0.869 33 R HN 0.545 nan 8.270 nan 0.000 0.445 34 E N 0.597 120.693 120.200 -0.174 0.000 2.158 34 E HA -0.092 4.258 4.350 0.000 0.000 0.191 34 E C 1.795 178.225 176.600 -0.283 0.000 0.982 34 E CA 1.380 57.651 56.400 -0.216 0.000 0.823 34 E CB -0.080 29.511 29.700 -0.182 0.000 0.766 34 E HN 0.691 nan 8.360 nan 0.000 0.468 35 I N -2.275 118.166 120.570 -0.215 0.000 3.860 35 I HA 0.187 4.357 4.170 0.000 0.000 0.319 35 I C 0.838 176.892 176.117 -0.105 0.000 1.279 35 I CA -0.320 60.873 61.300 -0.178 0.000 1.220 35 I CB -0.081 37.874 38.000 -0.074 0.000 1.027 35 I HN -0.178 nan 8.210 nan 0.000 0.428 36 K N 2.348 122.690 120.400 -0.097 0.000 2.448 36 K HA 0.212 4.532 4.320 0.000 0.000 0.278 36 K C 1.166 177.723 176.600 -0.072 0.000 1.009 36 K CA 1.280 57.524 56.287 -0.072 0.000 0.995 36 K CB 0.302 32.751 32.500 -0.086 0.000 0.917 36 K HN 0.524 nan 8.250 nan 0.000 0.481 37 G N 3.164 111.935 108.800 -0.047 0.000 2.268 37 G HA2 -0.268 3.692 3.960 0.000 0.000 0.240 37 G HA3 -0.268 3.692 3.960 0.000 0.000 0.240 37 G C -0.045 174.829 174.900 -0.044 0.000 1.010 37 G CA 0.191 45.265 45.100 -0.044 0.000 0.618 37 G HN 0.613 nan 8.290 nan 0.000 0.516 38 K N 0.883 121.251 120.400 -0.055 0.000 2.149 38 K HA 0.502 4.822 4.320 0.000 0.000 0.245 38 K C 0.425 177.013 176.600 -0.020 0.000 1.024 38 K CA 0.221 56.480 56.287 -0.047 0.000 0.899 38 K CB 0.312 32.771 32.500 -0.069 0.000 1.038 38 K HN 0.137 nan 8.250 nan 0.000 0.496 39 T N 0.726 115.274 114.554 -0.009 0.000 2.913 39 T HA 0.144 4.494 4.350 0.000 0.000 0.287 39 T C 1.361 176.071 174.700 0.018 0.000 1.008 39 T CA -0.209 61.892 62.100 0.002 0.000 1.067 39 T CB 1.534 70.406 68.868 0.006 0.000 0.996 39 T HN 0.665 nan 8.240 nan 0.000 0.513 40 A N 2.444 125.277 122.820 0.022 0.000 1.892 40 A HA -0.036 4.284 4.320 0.000 0.000 0.218 40 A C 2.472 180.086 177.584 0.050 0.000 1.188 40 A CA 2.232 54.292 52.037 0.039 0.000 0.631 40 A CB -1.498 17.523 19.000 0.035 0.000 0.822 40 A HN 0.943 nan 8.150 nan 0.000 0.447 41 G N -0.554 108.271 108.800 0.042 0.000 2.440 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 41 G C 1.418 176.351 174.900 0.056 0.000 1.154 41 G CA 1.094 46.222 45.100 0.046 0.000 0.767 41 G HN 0.701 nan 8.290 nan 0.000 0.552 42 E N 0.682 120.911 120.200 0.048 0.000 2.031 42 E HA -0.042 4.308 4.350 0.000 0.000 0.193 42 E C 2.993 179.652 176.600 0.098 0.000 0.994 42 E CA 0.760 57.195 56.400 0.058 0.000 0.800 42 E CB -0.278 29.437 29.700 0.025 0.000 0.752 42 E HN 0.387 nan 8.360 nan 0.000 0.447 43 A N 1.353 124.223 122.820 0.083 0.000 1.873 43 A HA -0.211 4.109 4.320 0.000 0.000 0.218 43 A C 2.587 180.276 177.584 0.175 0.000 1.193 43 A CA 1.721 53.835 52.037 0.127 0.000 0.629 43 A CB -1.026 18.033 19.000 0.099 0.000 0.826 43 A HN 0.126 nan 8.150 nan 0.000 0.447 44 V N 0.781 120.769 119.914 0.123 0.000 2.231 44 V HA -0.310 3.810 4.120 0.000 0.000 0.248 44 V C 2.260 178.411 176.094 0.097 0.000 1.054 44 V CA 2.467 64.831 62.300 0.106 0.000 1.015 44 V CB -0.908 30.962 31.823 0.079 0.000 0.638 44 V HN 0.552 nan 8.190 nan 0.000 0.444 45 D N -1.375 119.080 120.400 0.093 0.000 2.182 45 D HA -0.212 4.428 4.640 0.000 0.000 0.201 45 D C 1.907 178.261 176.300 0.090 0.000 0.986 45 D CA 1.690 55.736 54.000 0.077 0.000 0.847 45 D CB -0.258 40.585 40.800 0.072 0.000 0.942 45 D HN 0.639 nan 8.370 nan 0.000 0.467 46 Y N 1.512 121.823 120.300 0.018 0.000 2.163 46 Y HA -0.126 4.425 4.550 0.000 0.000 0.288 46 Y C 2.222 178.132 175.900 0.017 0.000 1.136 46 Y CA 1.252 59.361 58.100 0.014 0.000 1.147 46 Y CB -0.456 38.006 38.460 0.003 0.000 0.987 46 Y HN -0.117 nan 8.280 nan 0.000 0.509 47 L N 0.118 121.328 121.223 -0.022 0.000 2.131 47 L HA -0.183 4.157 4.340 0.000 0.000 0.210 47 L C 2.294 179.105 176.870 -0.099 0.000 1.092 47 L CA 1.599 56.380 54.840 -0.099 0.000 0.759 47 L CB -0.581 41.518 42.059 0.066 0.000 0.903 47 L HN 0.314 nan 8.230 nan 0.000 0.435 48 E N 0.428 120.601 120.200 -0.044 0.000 2.106 48 E HA -0.176 4.175 4.350 0.000 0.000 0.192 48 E C 2.290 178.848 176.600 -0.070 0.000 0.984 48 E CA 1.109 57.489 56.400 -0.033 0.000 0.806 48 E CB -0.113 29.585 29.700 -0.003 0.000 0.750 48 E HN 0.502 nan 8.360 nan 0.000 0.458 49 A N 1.044 123.798 122.820 -0.109 0.000 2.014 49 A HA -0.067 4.253 4.320 0.000 0.000 0.218 49 A C 2.432 179.929 177.584 -0.144 0.000 1.163 49 A CA 0.675 52.643 52.037 -0.115 0.000 0.652 49 A CB -0.275 18.663 19.000 -0.103 0.000 0.808 49 A HN 0.072 nan 8.150 nan 0.000 0.449 50 V N 0.342 120.121 119.914 -0.223 0.000 2.283 50 V HA -0.234 3.886 4.120 0.000 0.000 0.243 50 V C 2.371 178.441 176.094 -0.040 0.000 1.039 50 V CA 1.897 64.118 62.300 -0.132 0.000 1.016 50 V CB -0.705 30.978 31.823 -0.233 0.000 0.650 50 V HN 0.578 nan 8.190 nan 0.000 0.449 51 I N 0.119 120.654 120.570 -0.058 0.000 2.315 51 I HA -0.266 3.904 4.170 0.000 0.000 0.251 51 I C 2.537 178.614 176.117 -0.066 0.000 1.125 51 I CA 1.585 62.863 61.300 -0.036 0.000 1.392 51 I CB -0.321 37.667 38.000 -0.020 0.000 1.065 51 I HN 0.342 nan 8.210 nan 0.000 0.424 52 E N 0.584 120.734 120.200 -0.083 0.000 2.216 52 E HA -0.025 4.325 4.350 0.000 0.000 0.192 52 E C 1.535 178.034 176.600 -0.168 0.000 0.988 52 E CA 1.037 57.378 56.400 -0.098 0.000 0.834 52 E CB 0.023 29.678 29.700 -0.075 0.000 0.772 52 E HN 0.466 nan 8.360 nan 0.000 0.479 53 G N 0.060 108.723 108.800 -0.228 0.000 2.163 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 53 G C 0.565 175.267 174.900 -0.331 0.000 0.991 53 G CA 0.380 45.183 45.100 -0.494 0.000 0.653 53 G HN 0.287 nan 8.290 nan 0.000 0.518 54 D N -0.354 119.970 120.400 -0.128 0.000 2.346 54 D HA 0.171 4.811 4.640 0.000 0.000 0.206 54 D C 0.967 177.293 176.300 0.043 0.000 1.001 54 D CA 0.928 54.903 54.000 -0.042 0.000 0.871 54 D CB 0.494 41.271 40.800 -0.039 0.000 0.943 54 D HN 0.437 nan 8.370 nan 0.000 0.518 55 Q N 0.760 120.604 119.800 0.073 0.000 2.292 55 Q HA 0.311 4.651 4.340 0.000 0.000 0.270 55 Q C -2.710 173.361 176.000 0.119 0.000 1.024 55 Q CA -2.012 53.832 55.803 0.068 0.000 0.768 55 Q CB 3.172 31.855 28.738 -0.091 0.000 1.250 55 Q HN -0.081 nan 8.270 nan 0.000 0.447 56 P HA 0.217 nan 4.420 nan 0.000 0.281 56 P C -0.864 176.353 177.300 -0.138 0.000 1.249 56 P CA -0.430 62.493 63.100 -0.295 0.000 0.810 56 P CB 1.387 32.874 31.700 -0.354 0.000 1.008 57 V N 4.325 124.112 119.914 -0.213 0.000 2.350 57 V HA 0.233 4.353 4.120 0.000 0.000 0.276 57 V C -2.104 174.044 176.094 0.089 0.000 1.028 57 V CA -2.104 60.225 62.300 0.049 0.000 0.860 57 V CB 0.958 32.861 31.823 0.134 0.000 0.990 57 V HN 0.520 nan 8.190 nan 0.000 0.453 58 P HA 0.065 nan 4.420 nan 0.000 0.263 58 P C -0.644 176.885 177.300 0.382 0.000 1.195 58 P CA 0.503 63.724 63.100 0.202 0.000 0.762 58 P CB 0.030 31.782 31.700 0.086 0.000 0.799 59 F N 3.430 123.431 119.950 0.086 0.000 2.291 59 F HA 0.239 4.766 4.527 0.000 0.000 0.368 59 F C 1.431 177.308 175.800 0.127 0.000 1.085 59 F CA -0.543 57.498 58.000 0.069 0.000 1.165 59 F CB 0.934 39.998 39.000 0.107 0.000 1.429 59 F HN 0.240 nan 8.300 nan 0.000 0.503 60 K N 1.390 121.724 120.400 -0.110 0.000 2.314 60 K HA -0.055 4.265 4.320 0.000 0.000 0.198 60 K C 1.525 177.983 176.600 -0.236 0.000 1.045 60 K CA 0.480 56.450 56.287 -0.527 0.000 0.988 60 K CB 0.389 32.278 32.500 -1.019 0.000 0.783 60 K HN 0.572 nan 8.250 nan 0.000 0.484 61 Q N -0.149 119.512 119.800 -0.231 0.000 2.548 61 Q HA 0.022 4.362 4.340 0.000 0.000 0.230 61 Q C 0.239 176.014 176.000 -0.376 0.000 0.899 61 Q CA 0.123 55.723 55.803 -0.337 0.000 0.936 61 Q CB 0.752 29.171 28.738 -0.531 0.000 1.114 61 Q HN 0.294 nan 8.270 nan 0.000 0.606 62 H N 2.187 121.219 119.070 -0.063 0.000 2.588 62 H HA 0.139 4.695 4.556 0.000 0.000 0.223 62 H C -0.366 175.038 175.328 0.127 0.000 1.804 62 H CA 0.029 56.061 56.048 -0.026 0.000 1.269 62 H CB -0.033 29.639 29.762 -0.150 0.000 1.670 62 H HN 0.431 nan 8.280 nan 0.000 0.539 63 N N -0.481 118.356 118.700 0.228 0.000 2.187 63 N HA -0.076 4.664 4.740 0.000 0.000 0.212 63 N C 0.018 175.653 175.510 0.208 0.000 1.152 63 N CA -0.360 52.870 53.050 0.300 0.000 0.872 63 N CB 0.092 38.792 38.487 0.355 0.000 1.025 63 N HN 0.066 nan 8.380 nan 0.000 0.514 64 S N -0.454 115.344 115.700 0.162 0.000 2.544 64 S HA 0.418 4.888 4.470 0.000 0.000 0.290 64 S C 1.459 176.121 174.600 0.103 0.000 1.276 64 S CA 0.124 58.392 58.200 0.114 0.000 1.075 64 S CB 0.282 63.536 63.200 0.091 0.000 0.849 64 S HN 0.705 nan 8.310 nan 0.000 0.494 65 G N 1.644 110.487 108.800 0.071 0.000 2.212 65 G HA2 -0.274 3.686 3.960 0.000 0.000 0.266 65 G HA3 -0.274 3.686 3.960 0.000 0.000 0.266 65 G C 0.129 175.054 174.900 0.041 0.000 0.978 65 G CA 0.026 45.153 45.100 0.045 0.000 0.632 65 G HN 1.169 nan 8.290 nan 0.000 0.537 66 V N 1.676 121.636 119.914 0.076 0.000 2.572 66 V HA 0.530 4.650 4.120 0.000 0.000 0.291 66 V C 1.514 177.622 176.094 0.024 0.000 1.039 66 V CA 0.182 62.513 62.300 0.052 0.000 1.055 66 V CB 1.029 32.906 31.823 0.090 0.000 0.969 66 V HN 0.717 nan 8.190 nan 0.000 0.482 67 G N 3.092 111.879 108.800 -0.022 0.000 2.527 67 G HA2 0.251 4.211 3.960 0.000 0.000 0.248 67 G HA3 0.251 4.211 3.960 0.000 0.000 0.248 67 G C -0.214 174.712 174.900 0.044 0.000 1.231 67 G CA -0.384 44.687 45.100 -0.048 0.000 0.838 67 G HN 0.842 nan 8.290 nan 0.000 0.570 68 H N 0.495 119.509 119.070 -0.093 0.000 2.690 68 H HA 0.243 4.799 4.556 0.000 0.000 0.365 68 H C -0.106 175.169 175.328 -0.087 0.000 1.142 68 H CA -0.205 55.776 56.048 -0.111 0.000 1.417 68 H CB 0.942 30.634 29.762 -0.117 0.000 1.446 68 H HN 0.107 nan 8.280 nan 0.000 0.599 69 K N 1.305 121.722 120.400 0.028 0.000 2.471 69 K HA 0.094 4.414 4.320 0.000 0.000 0.252 69 K C 0.728 177.328 176.600 0.000 0.000 0.938 69 K CA -0.367 55.920 56.287 0.000 0.000 0.796 69 K CB 2.081 34.546 32.500 -0.059 0.000 1.161 69 K HN 0.743 nan 8.250 nan 0.000 0.425 70 S N 2.408 118.118 115.700 0.017 0.000 2.370 70 S HA -0.182 4.288 4.470 0.000 0.000 0.226 70 S C 1.312 175.919 174.600 0.012 0.000 1.033 70 S CA 1.065 59.271 58.200 0.011 0.000 1.011 70 S CB -0.135 63.075 63.200 0.016 0.000 0.852 70 S HN 0.576 nan 8.310 nan 0.000 0.457 71 K N 0.940 121.356 120.400 0.026 0.000 2.442 71 K HA 0.144 4.464 4.320 0.000 0.000 0.198 71 K C -0.022 176.599 176.600 0.035 0.000 1.042 71 K CA 0.217 56.525 56.287 0.035 0.000 0.958 71 K CB -0.338 32.195 32.500 0.054 0.000 0.766 71 K HN 0.251 nan 8.250 nan 0.000 0.474 72 V N 2.652 122.579 119.914 0.022 0.000 2.529 72 V HA -0.056 4.064 4.120 0.000 0.000 0.292 72 V C -0.124 175.999 176.094 0.047 0.000 1.028 72 V CA 0.015 62.340 62.300 0.043 0.000 1.074 72 V CB 0.774 32.623 31.823 0.044 0.000 0.958 72 V HN 0.137 nan 8.190 nan 0.000 0.481 73 D N 3.577 124.014 120.400 0.063 0.000 2.233 73 D HA 0.547 5.187 4.640 0.000 0.000 0.240 73 D C 0.898 177.246 176.300 0.080 0.000 1.074 73 D CA 0.865 54.896 54.000 0.052 0.000 0.838 73 D CB 1.178 41.998 40.800 0.034 0.000 1.124 73 D HN 0.806 nan 8.370 nan 0.000 0.475 74 G N 3.517 112.361 108.800 0.073 0.000 2.162 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 74 G C -0.152 174.890 174.900 0.237 0.000 0.976 74 G CA 0.333 45.497 45.100 0.106 0.000 0.655 74 G HN 0.503 nan 8.290 nan 0.000 0.533 75 W N -0.525 120.731 121.300 -0.073 0.000 2.961 75 W HA 0.419 5.079 4.660 0.000 0.000 0.368 75 W C -0.088 176.342 176.519 -0.148 0.000 1.213 75 W CA 0.289 57.576 57.345 -0.096 0.000 1.173 75 W CB 0.813 30.230 29.460 -0.071 0.000 1.487 75 W HN 0.090 nan 8.180 nan 0.000 0.585 76 D N 1.024 120.866 120.400 -0.930 0.000 2.995 76 D HA 0.222 4.862 4.640 0.000 0.000 0.289 76 D C 0.599 176.604 176.300 -0.492 0.000 1.116 76 D CA 0.272 53.772 54.000 -0.833 0.000 0.994 76 D CB -0.787 39.129 40.800 -1.473 0.000 1.209 76 D HN 0.294 nan 8.370 nan 0.000 0.458 77 A N -0.010 122.556 122.820 -0.424 0.000 2.401 77 A HA 0.634 4.954 4.320 0.000 0.000 0.259 77 A C 0.502 178.137 177.584 0.084 0.000 1.103 77 A CA 0.371 52.402 52.037 -0.009 0.000 0.789 77 A CB 0.256 19.338 19.000 0.138 0.000 1.035 77 A HN 0.487 nan 8.150 nan 0.000 0.491 78 G N 1.169 109.882 108.800 -0.144 0.000 2.677 78 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 78 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 78 G C -0.877 173.566 174.900 -0.762 0.000 1.435 78 G CA -0.697 44.183 45.100 -0.367 0.000 0.826 78 G HN 0.817 nan 8.290 nan 0.000 0.491 79 R N -1.496 118.327 120.500 -1.128 0.000 2.929 79 R HA 0.464 4.804 4.340 0.000 0.000 0.259 79 R C -1.420 174.246 176.300 -1.057 0.000 1.141 79 R CA -0.870 54.544 56.100 -1.143 0.000 0.991 79 R CB 1.537 31.131 30.300 -1.177 0.000 1.287 79 R HN 0.515 nan 8.270 nan 0.000 0.450 80 Y N 0.800 120.939 120.300 -0.269 0.000 2.470 80 Y HA 0.260 4.810 4.550 0.000 0.000 0.352 80 Y C -2.013 173.805 175.900 -0.138 0.000 0.967 80 Y CA -1.854 56.145 58.100 -0.169 0.000 1.121 80 Y CB 0.685 39.065 38.460 -0.133 0.000 1.149 80 Y HN 0.174 nan 8.280 nan 0.000 0.641 81 P HA -0.013 nan 4.420 nan 0.000 0.262 81 P C 0.188 177.505 177.300 0.029 0.000 1.455 81 P CA 0.296 63.341 63.100 -0.091 0.000 1.217 81 P CB 0.798 32.333 31.700 -0.275 0.000 1.625 82 E N 2.992 123.226 120.200 0.057 0.000 2.150 82 E HA -0.197 4.153 4.350 0.000 0.000 0.193 82 E C 1.789 178.440 176.600 0.085 0.000 0.985 82 E CA 1.042 57.477 56.400 0.058 0.000 0.814 82 E CB -0.329 29.397 29.700 0.042 0.000 0.752 82 E HN 0.313 nan 8.360 nan 0.000 0.466 83 K N 0.722 121.189 120.400 0.112 0.000 1.984 83 K HA -0.047 4.273 4.320 0.000 0.000 0.209 83 K C 2.242 178.938 176.600 0.160 0.000 1.046 83 K CA 1.386 57.749 56.287 0.126 0.000 0.934 83 K CB -0.428 32.153 32.500 0.135 0.000 0.717 83 K HN 0.201 nan 8.250 nan 0.000 0.438 84 A N 0.533 123.477 122.820 0.207 0.000 2.024 84 A HA -0.133 4.187 4.320 0.000 0.000 0.220 84 A C 2.116 179.899 177.584 0.331 0.000 1.164 84 A CA 2.010 54.213 52.037 0.277 0.000 0.643 84 A CB -0.516 18.661 19.000 0.294 0.000 0.806 84 A HN 0.382 nan 8.150 nan 0.000 0.451 85 S N -0.284 115.527 115.700 0.185 0.000 2.368 85 S HA -0.120 4.350 4.470 0.000 0.000 0.224 85 S C 1.881 176.605 174.600 0.205 0.000 1.029 85 S CA 1.490 59.780 58.200 0.150 0.000 0.988 85 S CB -0.200 63.030 63.200 0.049 0.000 0.838 85 S HN 0.662 nan 8.310 nan 0.000 0.462 86 K N 1.365 121.857 120.400 0.153 0.000 2.209 86 K HA 0.035 4.355 4.320 0.000 0.000 0.204 86 K C 2.193 178.876 176.600 0.138 0.000 1.048 86 K CA 1.008 57.369 56.287 0.124 0.000 0.940 86 K CB -0.216 32.337 32.500 0.088 0.000 0.729 86 K HN 0.332 nan 8.250 nan 0.000 0.451 87 A N 0.499 123.427 122.820 0.179 0.000 1.968 87 A HA -0.065 4.255 4.320 0.000 0.000 0.217 87 A C 1.736 179.361 177.584 0.068 0.000 1.169 87 A CA 0.945 53.048 52.037 0.111 0.000 0.638 87 A CB -0.410 18.657 19.000 0.110 0.000 0.812 87 A HN 0.157 nan 8.150 nan 0.000 0.446 88 F N -0.101 119.882 119.950 0.056 0.000 2.293 88 F HA 0.056 4.583 4.527 0.000 0.000 0.297 88 F C 1.990 177.823 175.800 0.056 0.000 1.089 88 F CA 0.726 58.761 58.000 0.058 0.000 1.377 88 F CB -0.250 38.790 39.000 0.066 0.000 1.051 88 F HN 0.089 nan 8.300 nan 0.000 0.511 89 L N -0.516 120.838 121.223 0.218 0.000 2.093 89 L HA -0.207 4.133 4.340 0.000 0.000 0.208 89 L C 2.001 178.924 176.870 0.088 0.000 1.085 89 L CA 1.092 56.014 54.840 0.137 0.000 0.755 89 L CB -0.537 41.586 42.059 0.107 0.000 0.904 89 L HN 0.050 nan 8.230 nan 0.000 0.435 90 D N -0.048 120.391 120.400 0.066 0.000 2.097 90 D HA -0.179 4.461 4.640 0.000 0.000 0.197 90 D C 2.058 178.369 176.300 0.018 0.000 0.984 90 D CA 0.997 55.018 54.000 0.034 0.000 0.826 90 D CB -0.116 40.695 40.800 0.018 0.000 0.973 90 D HN 0.105 nan 8.370 nan 0.000 0.460 91 L N 0.862 122.079 121.223 -0.011 0.000 1.989 91 L HA -0.156 4.184 4.340 0.000 0.000 0.211 91 L C 2.305 179.189 176.870 0.025 0.000 1.071 91 L CA 1.490 56.311 54.840 -0.031 0.000 0.749 91 L CB -0.680 41.297 42.059 -0.138 0.000 0.890 91 L HN 0.021 nan 8.230 nan 0.000 0.431 92 L N -0.633 120.625 121.223 0.060 0.000 2.083 92 L HA -0.240 4.101 4.340 0.000 0.000 0.209 92 L C 2.593 179.498 176.870 0.059 0.000 1.083 92 L CA 1.730 56.615 54.840 0.074 0.000 0.752 92 L CB -0.671 41.450 42.059 0.103 0.000 0.899 92 L HN 0.482 nan 8.230 nan 0.000 0.433 93 E N 0.614 120.846 120.200 0.054 0.000 2.085 93 E HA -0.299 4.051 4.350 0.000 0.000 0.194 93 E C 1.915 178.540 176.600 0.041 0.000 0.994 93 E CA 1.833 58.260 56.400 0.046 0.000 0.801 93 E CB -0.019 29.706 29.700 0.040 0.000 0.743 93 E HN 0.423 nan 8.360 nan 0.000 0.453 94 N N -0.008 118.714 118.700 0.036 0.000 2.106 94 N HA -0.133 4.607 4.740 0.000 0.000 0.188 94 N C 1.642 177.180 175.510 0.047 0.000 1.029 94 N CA 1.773 54.844 53.050 0.036 0.000 0.848 94 N CB -0.244 38.261 38.487 0.030 0.000 1.007 94 N HN 0.263 nan 8.380 nan 0.000 0.423 95 A N 0.204 123.054 122.820 0.050 0.000 1.841 95 A HA -0.119 4.201 4.320 0.000 0.000 0.216 95 A C 2.400 180.016 177.584 0.053 0.000 1.199 95 A CA 1.958 54.026 52.037 0.052 0.000 0.621 95 A CB -1.210 17.819 19.000 0.049 0.000 0.835 95 A HN 0.171 nan 8.150 nan 0.000 0.445 96 V N 0.162 120.107 119.914 0.052 0.000 2.380 96 V HA -0.238 3.882 4.120 0.000 0.000 0.251 96 V C 2.770 178.909 176.094 0.074 0.000 1.063 96 V CA 2.070 64.404 62.300 0.057 0.000 1.055 96 V CB -1.574 30.281 31.823 0.053 0.000 0.657 96 V HN 0.674 nan 8.190 nan 0.000 0.455 97 G N -0.011 108.829 108.800 0.067 0.000 2.433 97 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 97 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 97 G C 1.362 176.325 174.900 0.104 0.000 1.186 97 G CA 1.164 46.306 45.100 0.070 0.000 0.779 97 G HN 0.629 nan 8.290 nan 0.000 0.543 98 N N 1.077 119.839 118.700 0.102 0.000 2.069 98 N HA -0.105 4.635 4.740 0.000 0.000 0.191 98 N C 2.613 178.236 175.510 0.189 0.000 1.031 98 N CA 0.847 53.982 53.050 0.143 0.000 0.852 98 N CB -0.220 38.333 38.487 0.110 0.000 1.018 98 N HN 0.351 nan 8.380 nan 0.000 0.423 99 A N 1.848 124.765 122.820 0.161 0.000 1.903 99 A HA -0.243 4.077 4.320 0.000 0.000 0.219 99 A C 1.702 179.450 177.584 0.274 0.000 1.191 99 A CA 1.979 54.151 52.037 0.225 0.000 0.638 99 A CB -0.486 18.582 19.000 0.113 0.000 0.823 99 A HN 0.207 nan 8.150 nan 0.000 0.451 100 D N -1.944 118.568 120.400 0.185 0.000 2.183 100 D HA -0.084 4.556 4.640 0.000 0.000 0.203 100 D C 1.575 177.959 176.300 0.140 0.000 0.969 100 D CA 1.423 55.513 54.000 0.150 0.000 0.842 100 D CB -0.484 40.385 40.800 0.115 0.000 0.957 100 D HN 0.710 nan 8.370 nan 0.000 0.484 101 H N 0.704 119.810 119.070 0.059 0.000 2.563 101 H HA 0.063 4.619 4.556 0.000 0.000 0.272 101 H C 1.116 176.453 175.328 0.014 0.000 1.005 101 H CA 1.046 57.114 56.048 0.033 0.000 1.171 101 H CB 0.137 29.920 29.762 0.034 0.000 1.351 101 H HN 0.114 nan 8.280 nan 0.000 0.602 102 Q N -1.483 118.297 119.800 -0.034 0.000 2.217 102 Q HA 0.240 4.580 4.340 0.000 0.000 0.217 102 Q C 1.062 176.892 176.000 -0.284 0.000 0.844 102 Q CA 0.283 55.990 55.803 -0.161 0.000 0.957 102 Q CB 1.295 30.024 28.738 -0.014 0.000 1.127 102 Q HN 0.567 nan 8.270 nan 0.000 0.503 103 G N 0.492 109.191 108.800 -0.169 0.000 2.176 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 103 G C -0.016 174.798 174.900 -0.142 0.000 0.986 103 G CA -0.466 44.523 45.100 -0.185 0.000 0.643 103 G HN 0.266 nan 8.290 nan 0.000 0.522 104 F N 0.843 120.789 119.950 -0.005 0.000 2.399 104 F HA 0.487 5.014 4.527 0.000 0.000 0.313 104 F C 0.902 176.708 175.800 0.010 0.000 1.202 104 F CA -0.030 57.971 58.000 0.002 0.000 1.192 104 F CB 0.632 39.635 39.000 0.004 0.000 1.256 104 F HN -0.020 nan 8.300 nan 0.000 0.558 105 D N 1.017 121.572 120.400 0.259 0.000 2.524 105 D HA 0.186 4.826 4.640 0.000 0.000 0.222 105 D C 1.082 177.444 176.300 0.103 0.000 1.142 105 D CA -0.027 54.054 54.000 0.135 0.000 0.973 105 D CB 0.498 41.356 40.800 0.097 0.000 1.025 105 D HN 0.586 nan 8.370 nan 0.000 0.519 106 G N 2.889 111.753 108.800 0.106 0.000 2.719 106 G HA2 -0.370 3.590 3.960 0.000 0.000 0.219 106 G HA3 -0.370 3.590 3.960 0.000 0.000 0.219 106 G C 1.211 176.133 174.900 0.038 0.000 1.234 106 G CA 0.913 46.053 45.100 0.067 0.000 0.788 106 G HN 0.579 nan 8.290 nan 0.000 0.619 107 E N 0.729 120.955 120.200 0.043 0.000 2.147 107 E HA -0.174 4.176 4.350 0.000 0.000 0.199 107 E C 2.794 179.409 176.600 0.026 0.000 1.005 107 E CA 0.979 57.400 56.400 0.036 0.000 0.810 107 E CB -0.296 29.427 29.700 0.038 0.000 0.736 107 E HN 0.465 nan 8.360 nan 0.000 0.460 108 A N 0.815 123.650 122.820 0.026 0.000 2.168 108 A HA -0.008 4.312 4.320 0.000 0.000 0.215 108 A C 1.280 178.864 177.584 -0.001 0.000 1.152 108 A CA 0.234 52.282 52.037 0.017 0.000 0.716 108 A CB -0.272 18.743 19.000 0.026 0.000 0.794 108 A HN 0.114 nan 8.150 nan 0.000 0.465 109 M N 0.741 120.330 119.600 -0.018 0.000 2.243 109 M HA 0.112 4.592 4.480 0.000 0.000 0.341 109 M C -0.105 176.171 176.300 -0.040 0.000 1.130 109 M CA 0.237 55.503 55.300 -0.057 0.000 1.162 109 M CB 0.781 33.309 32.600 -0.120 0.000 1.497 109 M HN 0.124 nan 8.290 nan 0.000 0.456 110 T N 3.633 118.159 114.554 -0.046 0.000 2.897 110 T HA 0.351 4.701 4.350 0.000 0.000 0.294 110 T C 0.295 174.981 174.700 -0.024 0.000 1.004 110 T CA -0.412 61.671 62.100 -0.029 0.000 1.106 110 T CB 0.252 69.104 68.868 -0.027 0.000 0.949 110 T HN 0.434 nan 8.240 nan 0.000 0.520 111 I N 3.890 124.455 120.570 -0.008 0.000 2.357 111 I HA 0.088 4.258 4.170 0.000 0.000 0.300 111 I C 1.709 177.833 176.117 0.013 0.000 1.159 111 I CA -0.006 61.301 61.300 0.011 0.000 1.339 111 I CB 0.263 38.274 38.000 0.018 0.000 1.458 111 I HN 0.699 nan 8.210 nan 0.000 0.577 112 K N 5.206 125.621 120.400 0.026 0.000 2.062 112 K HA -0.080 4.240 4.320 0.000 0.000 0.205 112 K C 0.645 177.311 176.600 0.110 0.000 1.051 112 K CA 1.130 57.444 56.287 0.046 0.000 0.941 112 K CB 0.331 32.851 32.500 0.034 0.000 0.719 112 K HN 0.531 nan 8.250 nan 0.000 0.440 113 H N -0.601 118.482 119.070 0.022 0.000 2.865 113 H HA 0.385 4.941 4.556 0.000 0.000 0.362 113 H C -2.058 173.317 175.328 0.079 0.000 1.114 113 H CA -0.650 55.428 56.048 0.050 0.000 1.208 113 H CB 2.023 31.823 29.762 0.064 0.000 1.727 113 H HN -0.044 nan 8.280 nan 0.000 0.534 114 V N 3.985 123.689 119.914 -0.351 0.000 2.739 114 V HA 0.680 4.800 4.120 0.000 0.000 0.293 114 V C -1.858 174.122 176.094 -0.190 0.000 1.199 114 V CA 0.210 62.445 62.300 -0.108 0.000 0.931 114 V CB 0.991 32.842 31.823 0.046 0.000 1.052 114 V HN 1.049 nan 8.190 nan 0.000 0.441 115 A N 5.245 128.018 122.820 -0.078 0.000 2.549 115 A HA 1.031 5.351 4.320 0.000 0.000 0.297 115 A C -0.447 177.095 177.584 -0.070 0.000 1.061 115 A CA -0.103 51.870 52.037 -0.107 0.000 0.690 115 A CB 1.962 20.865 19.000 -0.162 0.000 1.287 115 A HN 2.224 nan 8.150 nan 0.000 0.402 116 A N 1.032 123.785 122.820 -0.112 0.000 2.312 116 A HA 0.810 5.130 4.320 0.000 0.000 0.328 116 A C -0.717 176.813 177.584 -0.090 0.000 1.158 116 A CA -0.333 51.728 52.037 0.040 0.000 0.821 116 A CB 0.404 19.530 19.000 0.211 0.000 1.170 116 A HN 0.983 nan 8.150 nan 0.000 0.490 117 H N 0.151 119.368 119.070 0.246 0.000 2.759 117 H HA 0.405 4.961 4.556 0.000 0.000 0.354 117 H C -0.582 174.593 175.328 -0.254 0.000 1.074 117 H CA -0.619 55.468 56.048 0.066 0.000 1.226 117 H CB 1.639 31.400 29.762 -0.002 0.000 1.648 117 H HN 0.666 nan 8.280 nan 0.000 0.529 118 K N 2.702 122.703 120.400 -0.665 0.000 2.310 118 K HA 0.179 4.499 4.320 0.000 0.000 0.290 118 K C -0.041 176.366 176.600 -0.322 0.000 1.077 118 K CA -0.118 55.714 56.287 -0.759 0.000 0.922 118 K CB 0.454 32.246 32.500 -1.180 0.000 1.057 118 K HN 0.454 nan 8.250 nan 0.000 0.479 119 V N 3.104 122.897 119.914 -0.201 0.000 3.506 119 V HA 0.212 4.332 4.120 0.000 0.000 0.263 119 V C 0.838 176.863 176.094 -0.115 0.000 1.203 119 V CA 0.858 63.082 62.300 -0.128 0.000 1.133 119 V CB 0.126 31.894 31.823 -0.091 0.000 0.802 119 V HN 1.037 nan 8.190 nan 0.000 0.459 120 G N -0.409 108.311 108.800 -0.132 0.000 2.317 120 G HA2 0.351 4.311 3.960 0.000 0.000 0.293 120 G HA3 0.351 4.311 3.960 0.000 0.000 0.293 120 G C -1.762 173.082 174.900 -0.094 0.000 1.287 120 G CA -0.681 44.359 45.100 -0.099 0.000 0.850 120 G HN 0.078 nan 8.290 nan 0.000 0.515 121 E N -0.012 120.148 120.200 -0.067 0.000 2.256 121 E HA 0.320 4.670 4.350 0.000 0.000 0.268 121 E C -0.811 175.770 176.600 -0.033 0.000 0.877 121 E CA -0.637 55.730 56.400 -0.055 0.000 0.757 121 E CB 2.678 32.347 29.700 -0.052 0.000 1.183 121 E HN 0.543 nan 8.360 nan 0.000 0.418 122 Q N 3.251 123.037 119.800 -0.024 0.000 2.307 122 Q HA 0.107 4.447 4.340 0.000 0.000 0.259 122 Q C -0.699 175.304 176.000 0.006 0.000 0.998 122 Q CA -0.112 55.687 55.803 -0.006 0.000 0.923 122 Q CB 0.755 29.494 28.738 0.001 0.000 1.196 122 Q HN 0.443 nan 8.270 nan 0.000 0.416 123 Q N 1.912 121.720 119.800 0.013 0.000 2.293 123 Q HA 0.570 4.910 4.340 0.000 0.000 0.251 123 Q C -0.385 175.648 176.000 0.055 0.000 0.930 123 Q CA -0.104 55.716 55.803 0.029 0.000 0.893 123 Q CB 1.628 30.378 28.738 0.021 0.000 1.215 123 Q HN 0.802 nan 8.270 nan 0.000 0.425 124 G N 1.147 110.001 108.800 0.091 0.000 2.690 124 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 124 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 124 G C -1.588 173.409 174.900 0.161 0.000 1.403 124 G CA -0.553 44.626 45.100 0.133 0.000 0.864 124 G HN 0.355 nan 8.290 nan 0.000 0.480 125 R N -0.610 119.965 120.500 0.125 0.000 2.854 125 R HA 0.788 5.128 4.340 0.000 0.000 0.271 125 R C -1.042 175.274 176.300 0.027 0.000 0.996 125 R CA -0.937 55.221 56.100 0.097 0.000 0.961 125 R CB 1.893 32.219 30.300 0.043 0.000 1.182 125 R HN 0.534 nan 8.270 nan 0.000 0.479 126 K N 2.280 122.670 120.400 -0.016 0.000 2.565 126 K HA 0.516 4.836 4.320 0.000 0.000 0.249 126 K C -2.818 173.701 176.600 -0.135 0.000 0.958 126 K CA -1.958 54.198 56.287 -0.219 0.000 0.806 126 K CB 1.767 33.962 32.500 -0.507 0.000 1.194 126 K HN 0.284 nan 8.250 nan 0.000 0.434 127 P HA 0.214 nan 4.420 nan 0.000 0.268 127 P C -0.784 176.464 177.300 -0.086 0.000 1.205 127 P CA -0.311 62.736 63.100 -0.087 0.000 0.771 127 P CB 0.657 32.306 31.700 -0.085 0.000 0.858 128 R N 1.416 121.890 120.500 -0.044 0.000 2.950 128 R HA 0.758 5.098 4.340 0.000 0.000 0.253 128 R C -0.148 176.140 176.300 -0.020 0.000 1.168 128 R CA -1.150 54.933 56.100 -0.028 0.000 1.014 128 R CB 0.977 31.277 30.300 -0.000 0.000 1.228 128 R HN 0.463 nan 8.270 nan 0.000 0.487 129 A N 0.869 123.682 122.820 -0.011 0.000 2.366 129 A HA 0.312 4.632 4.320 0.000 0.000 0.250 129 A C 0.523 178.105 177.584 -0.003 0.000 1.099 129 A CA -0.041 51.991 52.037 -0.008 0.000 0.794 129 A CB -0.030 18.968 19.000 -0.002 0.000 1.056 129 A HN 0.797 nan 8.150 nan 0.000 0.499 130 M N -1.360 118.238 119.600 -0.003 0.000 2.818 130 M HA -0.204 4.276 4.480 0.000 0.000 0.194 130 M C 1.000 177.300 176.300 -0.001 0.000 0.586 130 M CA 1.530 56.830 55.300 -0.001 0.000 0.664 130 M CB -2.819 29.783 32.600 0.003 0.000 2.418 130 M HN 2.467 nan 8.290 nan 0.000 0.517 131 G N 0.647 109.444 108.800 -0.005 0.000 2.147 131 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 131 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 131 G C 0.113 175.011 174.900 -0.003 0.000 1.005 131 G CA 0.887 45.984 45.100 -0.005 0.000 0.713 131 G HN 0.967 nan 8.290 nan 0.000 0.515 132 R N -0.398 120.100 120.500 -0.002 0.000 2.892 132 R HA 0.882 5.222 4.340 0.000 0.000 0.265 132 R C -0.340 175.961 176.300 0.001 0.000 1.025 132 R CA -0.107 55.995 56.100 0.003 0.000 0.982 132 R CB 1.646 31.951 30.300 0.009 0.000 1.185 132 R HN 0.946 nan 8.270 nan 0.000 0.484 133 A N 0.868 123.693 122.820 0.008 0.000 2.413 133 A HA 0.645 4.965 4.320 0.000 0.000 0.307 133 A C -1.021 176.584 177.584 0.035 0.000 1.087 133 A CA -0.562 51.481 52.037 0.011 0.000 0.750 133 A CB 1.816 20.819 19.000 0.004 0.000 1.296 133 A HN 0.921 nan 8.150 nan 0.000 0.423 134 S N 0.146 115.883 115.700 0.062 0.000 2.632 134 S HA 0.826 5.296 4.470 0.000 0.000 0.289 134 S C 0.033 174.725 174.600 0.152 0.000 1.115 134 S CA -0.151 58.108 58.200 0.099 0.000 0.889 134 S CB 1.317 64.587 63.200 0.117 0.000 1.116 134 S HN 2.167 nan 8.310 nan 0.000 0.486 135 A N 1.237 124.141 122.820 0.140 0.000 2.483 135 A HA 0.416 4.736 4.320 0.000 0.000 0.238 135 A C -0.352 177.399 177.584 0.278 0.000 1.070 135 A CA -0.249 51.880 52.037 0.154 0.000 0.770 135 A CB -0.126 18.921 19.000 0.078 0.000 1.008 135 A HN 0.980 nan 8.150 nan 0.000 0.497 136 W N 3.943 125.243 121.300 -0.000 0.000 1.851 136 W HA 0.198 4.858 4.660 0.000 0.000 0.303 136 W C -1.259 175.259 176.519 -0.002 0.000 0.969 136 W CA -0.784 56.562 57.345 0.001 0.000 1.537 136 W CB 0.735 30.197 29.460 0.003 0.000 1.682 136 W HN 0.819 nan 8.180 nan 0.000 0.367 137 N N 1.229 119.896 118.700 -0.056 0.000 2.477 137 N HA 0.436 5.176 4.740 0.000 0.000 0.284 137 N C -0.521 174.931 175.510 -0.098 0.000 1.182 137 N CA -0.266 52.757 53.050 -0.045 0.000 0.949 137 N CB 1.740 40.206 38.487 -0.035 0.000 1.204 137 N HN -0.092 nan 8.380 nan 0.000 0.526 138 S N 0.931 116.601 115.700 -0.050 0.000 2.472 138 S HA 0.554 5.024 4.470 0.000 0.000 0.303 138 S C -2.522 172.046 174.600 -0.054 0.000 1.099 138 S CA -1.072 57.097 58.200 -0.052 0.000 1.077 138 S CB 1.965 65.155 63.200 -0.017 0.000 1.031 138 S HN 0.344 nan 8.310 nan 0.000 0.487 139 P HA 0.311 nan 4.420 nan 0.000 0.277 139 P C -1.042 176.229 177.300 -0.049 0.000 1.240 139 P CA -0.527 62.536 63.100 -0.062 0.000 0.798 139 P CB 0.441 32.116 31.700 -0.042 0.000 0.979 140 Q N 0.573 120.328 119.800 -0.074 0.000 2.327 140 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 140 Q C -1.308 174.646 176.000 -0.076 0.000 1.022 140 Q CA -0.764 55.003 55.803 -0.059 0.000 0.773 140 Q CB 1.927 30.629 28.738 -0.060 0.000 1.251 140 Q HN 0.156 nan 8.270 nan 0.000 0.457 141 V N 2.459 122.357 119.914 -0.027 0.000 2.495 141 V HA 0.367 4.487 4.120 0.000 0.000 0.298 141 V C -0.643 175.454 176.094 0.005 0.000 1.031 141 V CA -0.762 61.541 62.300 0.004 0.000 0.871 141 V CB 2.020 33.908 31.823 0.109 0.000 0.988 141 V HN 0.680 nan 8.190 nan 0.000 0.432 142 D N 2.071 122.482 120.400 0.018 0.000 2.228 142 D HA 0.722 5.362 4.640 0.000 0.000 0.247 142 D C -0.894 175.448 176.300 0.069 0.000 0.995 142 D CA -0.037 53.969 54.000 0.010 0.000 0.903 142 D CB 2.277 43.069 40.800 -0.012 0.000 1.205 142 D HN 0.443 nan 8.370 nan 0.000 0.459 143 V N 0.822 120.742 119.914 0.010 0.000 2.817 143 V HA 0.427 4.547 4.120 0.000 0.000 0.303 143 V C -1.632 174.463 176.094 0.003 0.000 1.151 143 V CA -0.686 61.626 62.300 0.020 0.000 0.929 143 V CB 1.885 33.616 31.823 -0.154 0.000 1.030 143 V HN 0.632 nan 8.190 nan 0.000 0.427 144 E N 6.046 126.308 120.200 0.104 0.000 2.202 144 E HA 0.766 5.116 4.350 0.000 0.000 0.272 144 E C -1.271 175.468 176.600 0.231 0.000 0.951 144 E CA -0.987 55.500 56.400 0.145 0.000 0.813 144 E CB 2.710 32.517 29.700 0.178 0.000 1.151 144 E HN 0.563 nan 8.360 nan 0.000 0.398 145 L N 2.616 124.010 121.223 0.285 0.000 2.464 145 L HA 0.512 4.852 4.340 0.000 0.000 0.266 145 L C -1.861 175.140 176.870 0.219 0.000 0.965 145 L CA -0.604 54.371 54.840 0.225 0.000 0.833 145 L CB 1.780 43.916 42.059 0.129 0.000 1.296 145 L HN 0.732 nan 8.230 nan 0.000 0.405 146 I N 6.049 126.725 120.570 0.177 0.000 2.439 146 I HA 0.390 4.560 4.170 0.000 0.000 0.285 146 I C -0.776 175.352 176.117 0.018 0.000 1.021 146 I CA -0.538 60.800 61.300 0.063 0.000 1.091 146 I CB 1.636 39.667 38.000 0.051 0.000 1.242 146 I HN 0.438 nan 8.210 nan 0.000 0.439 147 L N 5.996 127.193 121.223 -0.044 0.000 2.334 147 L HA 0.533 4.873 4.340 0.000 0.000 0.277 147 L C -0.012 176.758 176.870 -0.166 0.000 1.075 147 L CA -0.260 54.529 54.840 -0.085 0.000 0.804 147 L CB 1.506 43.508 42.059 -0.096 0.000 1.174 147 L HN 0.624 nan 8.230 nan 0.000 0.438 148 E N 2.108 122.216 120.200 -0.153 0.000 2.314 148 E HA 0.242 4.592 4.350 0.000 0.000 0.272 148 E C -1.078 175.418 176.600 -0.175 0.000 0.884 148 E CA -0.732 55.558 56.400 -0.184 0.000 0.753 148 E CB 1.731 31.372 29.700 -0.098 0.000 1.213 148 E HN 0.518 nan 8.360 nan 0.000 0.432 149 E N 3.413 123.488 120.200 -0.208 0.000 2.481 149 E HA 0.025 4.375 4.350 0.000 0.000 0.263 149 E C -1.991 174.582 176.600 -0.045 0.000 0.992 149 E CA -0.926 55.412 56.400 -0.104 0.000 0.938 149 E CB 0.274 29.968 29.700 -0.011 0.000 0.933 149 E HN 0.351 nan 8.360 nan 0.000 0.453 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 150 P CB 0.000 31.700 31.700 -0.000 0.000 0.726