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 3ccq_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 0.000 174.833 174.900 -0.111 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 I N -2.007 118.472 120.570 -0.151 0.000 3.078 2 I HA 0.877 5.047 4.170 0.000 0.000 0.318 2 I C -0.049 175.947 176.117 -0.202 0.000 1.016 2 I CA -0.735 60.435 61.300 -0.217 0.000 1.130 2 I CB 1.906 39.701 38.000 -0.342 0.000 1.397 2 I HN 0.375 nan 8.210 nan 0.000 0.570 3 S N 0.376 115.952 115.700 -0.206 0.000 2.549 3 S HA 0.471 4.941 4.470 0.000 0.000 0.280 3 S C -1.183 173.335 174.600 -0.136 0.000 1.109 3 S CA -0.449 57.665 58.200 -0.144 0.000 0.905 3 S CB 1.155 64.330 63.200 -0.041 0.000 1.081 3 S HN 0.456 nan 8.310 nan 0.000 0.477 4 Y N 2.183 122.478 120.300 -0.009 0.000 2.804 4 Y HA -0.062 4.488 4.550 0.000 0.000 0.338 4 Y C 1.935 177.830 175.900 -0.008 0.000 1.252 4 Y CA 0.216 58.328 58.100 0.021 0.000 1.576 4 Y CB 0.013 38.487 38.460 0.023 0.000 1.223 4 Y HN 0.749 nan 8.280 nan 0.000 0.536 5 S N 0.660 116.431 115.700 0.119 0.000 2.603 5 S HA 0.243 4.713 4.470 0.000 0.000 0.220 5 S C 0.140 174.713 174.600 -0.045 0.000 0.967 5 S CA -0.228 57.994 58.200 0.037 0.000 0.920 5 S CB -0.264 62.980 63.200 0.074 0.000 0.773 5 S HN 0.272 nan 8.310 nan 0.000 0.529 6 V N 1.312 121.187 119.914 -0.065 0.000 2.789 6 V HA 0.361 4.481 4.120 0.000 0.000 0.311 6 V C -0.226 175.832 176.094 -0.060 0.000 1.073 6 V CA -1.089 61.125 62.300 -0.144 0.000 0.921 6 V CB 2.042 33.634 31.823 -0.384 0.000 1.009 6 V HN 0.288 nan 8.190 nan 0.000 0.426 7 E N 1.976 122.141 120.200 -0.058 0.000 2.418 7 E HA 0.516 4.866 4.350 0.000 0.000 0.261 7 E C -0.149 176.415 176.600 -0.060 0.000 1.070 7 E CA 0.099 56.471 56.400 -0.046 0.000 0.931 7 E CB 1.077 30.755 29.700 -0.037 0.000 0.954 7 E HN 0.876 nan 8.360 nan 0.000 0.439 8 A N 2.740 125.518 122.820 -0.069 0.000 2.437 8 A HA 0.225 4.545 4.320 0.000 0.000 0.293 8 A C -1.377 176.170 177.584 -0.062 0.000 1.038 8 A CA -0.806 51.183 52.037 -0.079 0.000 0.708 8 A CB 1.423 20.342 19.000 -0.135 0.000 1.251 8 A HN 0.634 nan 8.150 nan 0.000 0.409 9 D N 4.185 124.561 120.400 -0.039 0.000 2.336 9 D HA 0.364 5.004 4.640 0.000 0.000 0.249 9 D C -0.825 175.475 176.300 -0.001 0.000 1.213 9 D CA -1.533 52.458 54.000 -0.015 0.000 0.870 9 D CB 1.184 41.985 40.800 0.002 0.000 1.076 9 D HN 0.235 nan 8.370 nan 0.000 0.483 10 P HA -0.185 nan 4.420 nan 0.000 0.217 10 P C 0.418 177.788 177.300 0.117 0.000 1.148 10 P CA 0.989 64.108 63.100 0.032 0.000 0.828 10 P CB 0.400 32.110 31.700 0.017 0.000 0.783 11 D N -0.119 120.345 120.400 0.105 0.000 2.178 11 D HA -0.054 4.586 4.640 0.000 0.000 0.202 11 D C 1.217 177.704 176.300 0.311 0.000 0.974 11 D CA 1.658 55.745 54.000 0.144 0.000 0.841 11 D CB -0.334 40.506 40.800 0.066 0.000 0.953 11 D HN 0.339 nan 8.370 nan 0.000 0.478 12 T N -2.220 112.479 114.554 0.243 0.000 3.624 12 T HA 0.427 4.777 4.350 0.000 0.000 0.244 12 T C -0.105 174.570 174.700 -0.042 0.000 1.063 12 T CA -0.601 61.648 62.100 0.248 0.000 1.252 12 T CB 0.667 69.619 68.868 0.140 0.000 1.021 12 T HN -0.218 nan 8.240 nan 0.000 0.590 13 T N 0.828 115.263 114.554 -0.199 0.000 2.886 13 T HA 0.680 5.030 4.350 0.000 0.000 0.330 13 T C -1.883 172.596 174.700 -0.368 0.000 1.488 13 T CA -0.297 61.619 62.100 -0.308 0.000 1.054 13 T CB 1.577 70.362 68.868 -0.139 0.000 1.348 13 T HN 0.740 nan 8.240 nan 0.000 0.489 14 A N 3.008 125.633 122.820 -0.325 0.000 2.393 14 A HA 0.875 5.195 4.320 0.000 0.000 0.306 14 A C -0.831 176.681 177.584 -0.119 0.000 1.050 14 A CA -0.731 51.181 52.037 -0.209 0.000 0.724 14 A CB 1.333 20.197 19.000 -0.227 0.000 1.248 14 A HN 0.698 nan 8.150 nan 0.000 0.424 15 K N 0.170 120.521 120.400 -0.081 0.000 2.295 15 K HA 0.890 5.210 4.320 0.000 0.000 0.239 15 K C -0.616 176.038 176.600 0.091 0.000 0.991 15 K CA -0.574 55.692 56.287 -0.036 0.000 0.845 15 K CB 2.504 34.843 32.500 -0.269 0.000 1.197 15 K HN 1.111 nan 8.250 nan 0.000 0.441 16 A N 1.398 124.352 122.820 0.223 0.000 2.599 16 A HA 0.666 4.986 4.320 0.000 0.000 0.294 16 A C -1.594 176.075 177.584 0.143 0.000 1.055 16 A CA -0.719 51.413 52.037 0.157 0.000 0.683 16 A CB 1.374 20.416 19.000 0.071 0.000 1.278 16 A HN 0.595 nan 8.150 nan 0.000 0.412 17 M N 1.222 120.848 119.600 0.045 0.000 2.569 17 M HA 0.538 5.018 4.480 0.000 0.000 0.279 17 M C -1.717 174.539 176.300 -0.073 0.000 1.253 17 M CA -0.429 54.839 55.300 -0.054 0.000 0.867 17 M CB 2.362 34.890 32.600 -0.119 0.000 1.727 17 M HN 0.621 nan 8.290 nan 0.000 0.467 18 L N 1.916 123.074 121.223 -0.108 0.000 2.362 18 L HA 0.651 4.991 4.340 0.000 0.000 0.271 18 L C -0.729 176.094 176.870 -0.079 0.000 1.002 18 L CA -1.033 53.746 54.840 -0.102 0.000 0.818 18 L CB 1.828 43.794 42.059 -0.155 0.000 1.298 18 L HN 0.577 nan 8.230 nan 0.000 0.420 19 R N 1.977 122.443 120.500 -0.057 0.000 2.599 19 R HA 0.266 4.606 4.340 0.000 0.000 0.295 19 R C -0.247 176.032 176.300 -0.035 0.000 0.963 19 R CA -0.753 55.318 56.100 -0.048 0.000 0.883 19 R CB 1.573 31.848 30.300 -0.042 0.000 1.171 19 R HN 0.624 nan 8.270 nan 0.000 0.450 20 E N 1.410 121.589 120.200 -0.035 0.000 2.257 20 E HA -0.260 4.090 4.350 0.000 0.000 0.224 20 E C -0.354 176.236 176.600 -0.017 0.000 1.286 20 E CA 0.777 57.160 56.400 -0.028 0.000 0.716 20 E CB -0.438 29.246 29.700 -0.026 0.000 1.159 20 E HN 0.164 nan 8.360 nan 0.000 0.367 21 R N 0.980 121.472 120.500 -0.012 0.000 2.442 21 R HA 0.108 4.448 4.340 0.000 0.000 0.291 21 R C 0.368 176.677 176.300 0.014 0.000 1.069 21 R CA 0.250 56.351 56.100 0.002 0.000 1.022 21 R CB 0.440 30.740 30.300 0.001 0.000 0.976 21 R HN 0.305 nan 8.270 nan 0.000 0.443 22 Q N 4.273 124.084 119.800 0.017 0.000 2.441 22 Q HA 0.339 4.679 4.340 0.000 0.000 0.234 22 Q C -0.007 176.015 176.000 0.035 0.000 1.078 22 Q CA 0.044 55.858 55.803 0.018 0.000 0.907 22 Q CB 0.686 29.432 28.738 0.014 0.000 1.269 22 Q HN 0.486 nan 8.270 nan 0.000 0.502 23 M N -1.384 118.243 119.600 0.044 0.000 2.694 23 M HA 0.369 4.849 4.480 0.000 0.000 0.276 23 M C -0.820 175.510 176.300 0.050 0.000 1.167 23 M CA -1.012 54.328 55.300 0.066 0.000 0.849 23 M CB 1.599 34.264 32.600 0.110 0.000 1.705 23 M HN 0.153 nan 8.290 nan 0.000 0.504 24 S N 1.008 116.713 115.700 0.009 0.000 2.555 24 S HA 0.077 4.547 4.470 0.000 0.000 0.293 24 S C 0.412 174.993 174.600 -0.031 0.000 1.248 24 S CA -0.204 57.918 58.200 -0.129 0.000 1.096 24 S CB -0.130 62.745 63.200 -0.543 0.000 0.881 24 S HN 0.656 nan 8.310 nan 0.000 0.498 25 F N 5.911 125.766 119.950 -0.158 0.000 2.186 25 F HA 0.032 4.559 4.527 0.000 0.000 0.299 25 F C 1.872 177.574 175.800 -0.164 0.000 1.090 25 F CA 1.580 59.509 58.000 -0.117 0.000 1.307 25 F CB -0.335 38.591 39.000 -0.124 0.000 1.019 25 F HN 0.675 nan 8.300 nan 0.000 0.489 26 K N -0.646 119.482 120.400 -0.453 0.000 2.103 26 K HA -0.204 4.116 4.320 0.000 0.000 0.207 26 K C 1.966 178.307 176.600 -0.431 0.000 1.048 26 K CA 1.975 57.873 56.287 -0.648 0.000 0.930 26 K CB -0.575 31.457 32.500 -0.779 0.000 0.716 26 K HN 0.508 nan 8.250 nan 0.000 0.444 27 H N -0.359 118.503 119.070 -0.346 0.000 2.389 27 H HA -0.012 4.544 4.556 0.000 0.000 0.299 27 H C 2.284 177.451 175.328 -0.267 0.000 1.081 27 H CA 0.777 56.638 56.048 -0.312 0.000 1.345 27 H CB 0.287 29.998 29.762 -0.086 0.000 1.393 27 H HN 0.101 nan 8.280 nan 0.000 0.520 28 S N 0.741 116.403 115.700 -0.062 0.000 2.368 28 S HA -0.135 4.335 4.470 0.000 0.000 0.225 28 S C 1.867 176.369 174.600 -0.162 0.000 1.030 28 S CA 1.068 59.267 58.200 -0.001 0.000 0.999 28 S CB -0.044 63.279 63.200 0.205 0.000 0.844 28 S HN 0.393 nan 8.310 nan 0.000 0.459 29 K N 1.594 121.777 120.400 -0.362 0.000 2.032 29 K HA -0.096 4.224 4.320 0.000 0.000 0.209 29 K C 2.462 178.906 176.600 -0.259 0.000 1.048 29 K CA 1.326 57.411 56.287 -0.337 0.000 0.927 29 K CB -0.416 31.844 32.500 -0.401 0.000 0.712 29 K HN 0.346 nan 8.250 nan 0.000 0.441 30 A N 1.714 124.362 122.820 -0.286 0.000 1.865 30 A HA -0.179 4.141 4.320 0.000 0.000 0.217 30 A C 2.190 179.655 177.584 -0.198 0.000 1.191 30 A CA 1.486 53.376 52.037 -0.246 0.000 0.623 30 A CB -0.700 18.099 19.000 -0.335 0.000 0.826 30 A HN 0.188 nan 8.150 nan 0.000 0.444 31 I N -0.309 120.098 120.570 -0.273 0.000 2.179 31 I HA -0.300 3.870 4.170 0.000 0.000 0.242 31 I C 3.029 178.904 176.117 -0.403 0.000 1.088 31 I CA 1.117 62.183 61.300 -0.389 0.000 1.357 31 I CB -0.539 36.988 38.000 -0.788 0.000 1.051 31 I HN 0.384 nan 8.210 nan 0.000 0.409 32 A N 1.017 123.610 122.820 -0.378 0.000 1.851 32 A HA -0.288 4.032 4.320 0.000 0.000 0.216 32 A C 2.471 179.986 177.584 -0.115 0.000 1.195 32 A CA 2.122 54.092 52.037 -0.113 0.000 0.622 32 A CB -0.861 18.166 19.000 0.045 0.000 0.831 32 A HN 0.371 nan 8.150 nan 0.000 0.444 33 R N -0.483 119.934 120.500 -0.138 0.000 2.119 33 R HA -0.262 4.078 4.340 0.000 0.000 0.246 33 R C 2.106 178.323 176.300 -0.137 0.000 1.146 33 R CA 2.248 58.269 56.100 -0.133 0.000 0.962 33 R CB -0.298 29.908 30.300 -0.157 0.000 0.863 33 R HN 0.539 nan 8.270 nan 0.000 0.442 34 E N 0.909 121.018 120.200 -0.152 0.000 2.106 34 E HA -0.149 4.201 4.350 0.000 0.000 0.192 34 E C 1.891 178.343 176.600 -0.245 0.000 0.984 34 E CA 1.690 57.979 56.400 -0.185 0.000 0.806 34 E CB -0.235 29.381 29.700 -0.140 0.000 0.750 34 E HN 0.671 nan 8.360 nan 0.000 0.458 35 I N -1.867 118.591 120.570 -0.186 0.000 3.419 35 I HA 0.113 4.283 4.170 0.000 0.000 0.286 35 I C 0.924 176.988 176.117 -0.088 0.000 1.268 35 I CA -0.100 61.109 61.300 -0.152 0.000 1.414 35 I CB -0.191 37.783 38.000 -0.044 0.000 1.074 35 I HN -0.155 nan 8.210 nan 0.000 0.457 36 K N 2.318 122.672 120.400 -0.076 0.000 2.447 36 K HA 0.240 4.560 4.320 0.000 0.000 0.281 36 K C 1.062 177.632 176.600 -0.050 0.000 1.031 36 K CA 1.171 57.431 56.287 -0.045 0.000 1.019 36 K CB 0.201 32.675 32.500 -0.043 0.000 0.918 36 K HN 0.551 nan 8.250 nan 0.000 0.476 37 G N 3.434 112.217 108.800 -0.028 0.000 2.284 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 37 G C -0.130 174.749 174.900 -0.034 0.000 1.009 37 G CA -0.086 44.996 45.100 -0.029 0.000 0.625 37 G HN 0.601 nan 8.290 nan 0.000 0.501 38 K N 0.908 121.279 120.400 -0.048 0.000 2.180 38 K HA 0.481 4.801 4.320 0.000 0.000 0.251 38 K C 0.278 176.869 176.600 -0.015 0.000 1.014 38 K CA 0.239 56.499 56.287 -0.044 0.000 0.913 38 K CB 0.394 32.851 32.500 -0.072 0.000 1.008 38 K HN 0.090 nan 8.250 nan 0.000 0.490 39 T N 1.041 115.591 114.554 -0.006 0.000 2.897 39 T HA 0.129 4.479 4.350 0.000 0.000 0.294 39 T C 1.365 176.077 174.700 0.020 0.000 1.004 39 T CA 0.049 62.153 62.100 0.007 0.000 1.106 39 T CB 1.299 70.173 68.868 0.011 0.000 0.949 39 T HN 0.656 nan 8.240 nan 0.000 0.520 40 A N 3.704 126.537 122.820 0.023 0.000 1.929 40 A HA -0.140 4.180 4.320 0.000 0.000 0.221 40 A C 2.406 180.019 177.584 0.047 0.000 1.211 40 A CA 2.547 54.605 52.037 0.036 0.000 0.657 40 A CB -1.369 17.649 19.000 0.029 0.000 0.827 40 A HN 0.940 nan 8.150 nan 0.000 0.462 41 G N -1.093 107.732 108.800 0.042 0.000 2.403 41 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 41 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 41 G C 1.404 176.337 174.900 0.054 0.000 1.154 41 G CA 0.894 46.022 45.100 0.046 0.000 0.784 41 G HN 0.688 nan 8.290 nan 0.000 0.538 42 E N 0.670 120.898 120.200 0.046 0.000 2.077 42 E HA -0.044 4.306 4.350 0.000 0.000 0.193 42 E C 2.916 179.568 176.600 0.087 0.000 0.989 42 E CA 0.743 57.174 56.400 0.052 0.000 0.800 42 E CB -0.178 29.534 29.700 0.020 0.000 0.746 42 E HN 0.402 nan 8.360 nan 0.000 0.452 43 A N 1.120 123.986 122.820 0.077 0.000 1.877 43 A HA -0.167 4.153 4.320 0.000 0.000 0.216 43 A C 2.551 180.232 177.584 0.161 0.000 1.186 43 A CA 1.421 53.530 52.037 0.119 0.000 0.620 43 A CB -0.787 18.269 19.000 0.093 0.000 0.822 43 A HN 0.118 nan 8.150 nan 0.000 0.443 44 V N 0.651 120.633 119.914 0.114 0.000 2.295 44 V HA -0.262 3.858 4.120 0.000 0.000 0.246 44 V C 2.233 178.381 176.094 0.090 0.000 1.049 44 V CA 2.286 64.644 62.300 0.097 0.000 1.024 44 V CB -0.931 30.936 31.823 0.073 0.000 0.648 44 V HN 0.486 nan 8.190 nan 0.000 0.447 45 D N -1.044 119.411 120.400 0.092 0.000 2.133 45 D HA -0.218 4.422 4.640 0.000 0.000 0.195 45 D C 1.918 178.280 176.300 0.103 0.000 0.997 45 D CA 1.809 55.859 54.000 0.082 0.000 0.840 45 D CB -0.280 40.568 40.800 0.080 0.000 0.947 45 D HN 0.590 nan 8.370 nan 0.000 0.452 46 Y N 1.539 121.847 120.300 0.013 0.000 2.070 46 Y HA -0.168 4.382 4.550 0.000 0.000 0.279 46 Y C 2.330 178.234 175.900 0.008 0.000 1.134 46 Y CA 1.399 59.502 58.100 0.006 0.000 1.113 46 Y CB -0.685 37.771 38.460 -0.007 0.000 0.981 46 Y HN -0.107 nan 8.280 nan 0.000 0.487 47 L N 0.225 121.413 121.223 -0.058 0.000 2.081 47 L HA -0.273 4.067 4.340 0.000 0.000 0.212 47 L C 2.366 179.161 176.870 -0.126 0.000 1.080 47 L CA 1.962 56.712 54.840 -0.150 0.000 0.754 47 L CB -0.657 41.418 42.059 0.026 0.000 0.893 47 L HN 0.373 nan 8.230 nan 0.000 0.433 48 E N -0.076 120.092 120.200 -0.053 0.000 2.150 48 E HA -0.179 4.171 4.350 0.000 0.000 0.193 48 E C 2.287 178.850 176.600 -0.061 0.000 0.985 48 E CA 1.013 57.392 56.400 -0.035 0.000 0.814 48 E CB -0.103 29.596 29.700 -0.002 0.000 0.752 48 E HN 0.521 nan 8.360 nan 0.000 0.466 49 A N 0.759 123.523 122.820 -0.094 0.000 1.968 49 A HA -0.085 4.235 4.320 0.000 0.000 0.217 49 A C 2.418 179.937 177.584 -0.108 0.000 1.169 49 A CA 0.730 52.716 52.037 -0.086 0.000 0.638 49 A CB -0.312 18.646 19.000 -0.069 0.000 0.812 49 A HN 0.086 nan 8.150 nan 0.000 0.446 50 V N 0.309 120.090 119.914 -0.222 0.000 2.270 50 V HA -0.248 3.872 4.120 0.000 0.000 0.245 50 V C 2.393 178.473 176.094 -0.022 0.000 1.043 50 V CA 1.975 64.181 62.300 -0.157 0.000 1.014 50 V CB -0.674 30.945 31.823 -0.340 0.000 0.645 50 V HN 0.576 nan 8.190 nan 0.000 0.447 51 I N 0.086 120.621 120.570 -0.058 0.000 2.335 51 I HA -0.253 3.917 4.170 0.000 0.000 0.251 51 I C 2.513 178.606 176.117 -0.039 0.000 1.129 51 I CA 1.619 62.902 61.300 -0.028 0.000 1.402 51 I CB -0.262 37.724 38.000 -0.022 0.000 1.069 51 I HN 0.334 nan 8.210 nan 0.000 0.424 52 E N 0.787 120.958 120.200 -0.049 0.000 2.358 52 E HA -0.023 4.327 4.350 0.000 0.000 0.195 52 E C 1.419 177.951 176.600 -0.113 0.000 1.010 52 E CA 0.867 57.229 56.400 -0.064 0.000 0.856 52 E CB -0.006 29.666 29.700 -0.047 0.000 0.795 52 E HN 0.438 nan 8.360 nan 0.000 0.504 53 G N 0.375 109.103 108.800 -0.119 0.000 2.131 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.223 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.223 53 G C 0.475 175.269 174.900 -0.177 0.000 0.990 53 G CA 0.440 45.326 45.100 -0.357 0.000 0.671 53 G HN 0.312 nan 8.290 nan 0.000 0.521 54 D N -0.571 119.829 120.400 -0.000 0.000 2.366 54 D HA 0.204 4.844 4.640 0.000 0.000 0.205 54 D C 1.013 177.379 176.300 0.111 0.000 1.022 54 D CA 0.807 54.831 54.000 0.039 0.000 0.868 54 D CB 0.494 41.297 40.800 0.005 0.000 0.953 54 D HN 0.454 nan 8.370 nan 0.000 0.514 55 Q N 0.802 120.677 119.800 0.126 0.000 2.303 55 Q HA 0.304 4.644 4.340 0.000 0.000 0.267 55 Q C -2.686 173.285 176.000 -0.048 0.000 1.011 55 Q CA -1.918 53.914 55.803 0.048 0.000 0.740 55 Q CB 3.187 31.883 28.738 -0.069 0.000 1.250 55 Q HN -0.078 nan 8.270 nan 0.000 0.458 56 P HA 0.135 nan 4.420 nan 0.000 0.278 56 P C -0.764 176.388 177.300 -0.247 0.000 1.238 56 P CA -0.331 62.427 63.100 -0.570 0.000 0.794 56 P CB 1.312 32.690 31.700 -0.537 0.000 0.955 57 V N 5.211 124.955 119.914 -0.282 0.000 2.383 57 V HA 0.217 4.337 4.120 0.000 0.000 0.275 57 V C -2.051 174.080 176.094 0.063 0.000 1.036 57 V CA -1.995 60.313 62.300 0.012 0.000 0.889 57 V CB 0.960 32.843 31.823 0.100 0.000 0.985 57 V HN 0.515 nan 8.190 nan 0.000 0.459 58 P HA 0.114 nan 4.420 nan 0.000 0.266 58 P C -0.623 176.880 177.300 0.338 0.000 1.215 58 P CA 0.393 63.598 63.100 0.175 0.000 0.763 58 P CB 0.023 31.761 31.700 0.063 0.000 0.806 59 F N 3.630 123.610 119.950 0.051 0.000 2.329 59 F HA 0.227 4.754 4.527 0.000 0.000 0.362 59 F C 1.444 177.266 175.800 0.035 0.000 1.113 59 F CA -0.482 57.539 58.000 0.036 0.000 1.212 59 F CB 0.735 39.799 39.000 0.106 0.000 1.509 59 F HN 0.252 nan 8.300 nan 0.000 0.546 60 K N 1.110 121.391 120.400 -0.199 0.000 2.262 60 K HA -0.068 4.252 4.320 0.000 0.000 0.200 60 K C 1.658 178.057 176.600 -0.334 0.000 1.049 60 K CA 0.530 56.425 56.287 -0.654 0.000 0.979 60 K CB 0.304 32.136 32.500 -1.113 0.000 0.773 60 K HN 0.558 nan 8.250 nan 0.000 0.474 61 Q N -0.090 119.521 119.800 -0.314 0.000 2.387 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.208 61 Q C 0.091 175.839 176.000 -0.419 0.000 0.935 61 Q CA 0.318 55.876 55.803 -0.409 0.000 0.891 61 Q CB 0.758 29.128 28.738 -0.612 0.000 1.007 61 Q HN 0.323 nan 8.270 nan 0.000 0.548 62 H N 1.804 120.830 119.070 -0.074 0.000 2.638 62 H HA 0.164 4.720 4.556 0.000 0.000 0.242 62 H C -0.428 174.965 175.328 0.108 0.000 1.610 62 H CA -0.110 55.918 56.048 -0.033 0.000 1.275 62 H CB 0.042 29.715 29.762 -0.149 0.000 1.583 62 H HN 0.404 nan 8.280 nan 0.000 0.556 63 N N -0.386 118.456 118.700 0.237 0.000 2.197 63 N HA -0.074 4.666 4.740 0.000 0.000 0.228 63 N C -0.011 175.634 175.510 0.225 0.000 1.212 63 N CA -0.364 52.873 53.050 0.312 0.000 0.883 63 N CB 0.086 38.803 38.487 0.382 0.000 1.107 63 N HN 0.114 nan 8.380 nan 0.000 0.519 64 S N -0.279 115.526 115.700 0.175 0.000 2.555 64 S HA 0.428 4.898 4.470 0.000 0.000 0.293 64 S C 1.426 176.096 174.600 0.116 0.000 1.248 64 S CA 0.277 58.553 58.200 0.126 0.000 1.096 64 S CB 0.104 63.364 63.200 0.100 0.000 0.881 64 S HN 0.764 nan 8.310 nan 0.000 0.498 65 G N 1.824 110.678 108.800 0.091 0.000 2.199 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 65 G C 0.101 175.042 174.900 0.070 0.000 0.982 65 G CA -0.096 45.044 45.100 0.066 0.000 0.632 65 G HN 1.183 nan 8.290 nan 0.000 0.529 66 V N 1.942 121.922 119.914 0.111 0.000 2.521 66 V HA 0.531 4.651 4.120 0.000 0.000 0.286 66 V C 1.478 177.615 176.094 0.072 0.000 1.034 66 V CA 0.252 62.609 62.300 0.096 0.000 1.045 66 V CB 1.027 32.934 31.823 0.140 0.000 0.974 66 V HN 0.743 nan 8.190 nan 0.000 0.480 67 G N 3.242 112.056 108.800 0.024 0.000 2.483 67 G HA2 0.247 4.207 3.960 0.000 0.000 0.248 67 G HA3 0.247 4.207 3.960 0.000 0.000 0.248 67 G C -0.196 174.752 174.900 0.080 0.000 1.248 67 G CA -0.405 44.691 45.100 -0.007 0.000 0.838 67 G HN 0.852 nan 8.290 nan 0.000 0.566 68 H N 0.904 119.932 119.070 -0.069 0.000 2.897 68 H HA 0.138 4.694 4.556 0.000 0.000 0.347 68 H C -0.025 175.264 175.328 -0.066 0.000 1.068 68 H CA -0.039 55.956 56.048 -0.090 0.000 1.426 68 H CB 0.873 30.573 29.762 -0.104 0.000 1.410 68 H HN 0.098 nan 8.280 nan 0.000 0.597 69 K N 1.785 122.210 120.400 0.041 0.000 2.376 69 K HA 0.094 4.414 4.320 0.000 0.000 0.257 69 K C 0.812 177.415 176.600 0.004 0.000 0.939 69 K CA -0.369 55.924 56.287 0.010 0.000 0.809 69 K CB 2.041 34.507 32.500 -0.057 0.000 1.121 69 K HN 0.723 nan 8.250 nan 0.000 0.425 70 S N 2.333 118.046 115.700 0.020 0.000 2.382 70 S HA -0.157 4.313 4.470 0.000 0.000 0.228 70 S C 1.303 175.910 174.600 0.011 0.000 1.027 70 S CA 0.975 59.182 58.200 0.012 0.000 0.991 70 S CB -0.106 63.105 63.200 0.018 0.000 0.823 70 S HN 0.551 nan 8.310 nan 0.000 0.469 71 K N 0.923 121.336 120.400 0.022 0.000 2.515 71 K HA 0.140 4.460 4.320 0.000 0.000 0.196 71 K C -0.192 176.423 176.600 0.024 0.000 1.038 71 K CA 0.191 56.494 56.287 0.027 0.000 0.967 71 K CB -0.248 32.278 32.500 0.044 0.000 0.780 71 K HN 0.249 nan 8.250 nan 0.000 0.483 72 V N 2.636 122.557 119.914 0.013 0.000 2.439 72 V HA -0.017 4.103 4.120 0.000 0.000 0.271 72 V C -0.258 175.857 176.094 0.035 0.000 1.040 72 V CA -0.312 62.008 62.300 0.032 0.000 1.002 72 V CB 0.860 32.708 31.823 0.041 0.000 1.000 72 V HN 0.123 nan 8.190 nan 0.000 0.477 73 D N 3.778 124.206 120.400 0.045 0.000 2.233 73 D HA 0.569 5.209 4.640 0.000 0.000 0.240 73 D C 0.934 177.273 176.300 0.065 0.000 1.074 73 D CA 0.954 54.977 54.000 0.037 0.000 0.838 73 D CB 1.387 42.201 40.800 0.023 0.000 1.124 73 D HN 0.700 nan 8.370 nan 0.000 0.475 74 G N 3.661 112.500 108.800 0.064 0.000 2.299 74 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 74 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 74 G C 0.187 175.213 174.900 0.210 0.000 1.027 74 G CA 0.255 45.416 45.100 0.102 0.000 0.619 74 G HN 0.527 nan 8.290 nan 0.000 0.513 75 W N 0.795 122.052 121.300 -0.072 0.000 3.459 75 W HA 0.487 5.147 4.660 0.000 0.000 0.340 75 W C 0.529 176.959 176.519 -0.149 0.000 1.275 75 W CA 0.531 57.818 57.345 -0.096 0.000 0.985 75 W CB 1.408 30.824 29.460 -0.074 0.000 1.745 75 W HN 0.140 nan 8.180 nan 0.000 0.627 76 D N 0.213 120.099 120.400 -0.858 0.000 2.871 76 D HA 0.187 4.827 4.640 0.000 0.000 0.291 76 D C 0.125 176.126 176.300 -0.498 0.000 1.150 76 D CA 0.062 53.573 54.000 -0.815 0.000 0.999 76 D CB -0.560 39.392 40.800 -1.413 0.000 1.452 76 D HN 0.217 nan 8.370 nan 0.000 0.465 77 A N -0.014 122.566 122.820 -0.400 0.000 2.327 77 A HA 0.715 5.035 4.320 0.000 0.000 0.283 77 A C 0.424 178.084 177.584 0.126 0.000 1.127 77 A CA 0.283 52.332 52.037 0.021 0.000 0.810 77 A CB 0.773 19.868 19.000 0.159 0.000 1.066 77 A HN 0.512 nan 8.150 nan 0.000 0.492 78 G N 0.916 109.654 108.800 -0.103 0.000 2.601 78 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 78 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 78 G C -0.979 173.481 174.900 -0.733 0.000 1.456 78 G CA -0.730 44.147 45.100 -0.373 0.000 0.804 78 G HN 0.801 nan 8.290 nan 0.000 0.499 79 R N -1.418 118.360 120.500 -1.205 0.000 3.003 79 R HA 0.521 4.861 4.340 0.000 0.000 0.251 79 R C -1.322 174.423 176.300 -0.925 0.000 1.265 79 R CA -0.885 54.614 56.100 -1.002 0.000 1.026 79 R CB 1.526 31.252 30.300 -0.958 0.000 1.307 79 R HN 0.489 nan 8.270 nan 0.000 0.475 80 Y N 0.901 121.029 120.300 -0.287 0.000 2.562 80 Y HA 0.255 4.805 4.550 0.000 0.000 0.363 80 Y C -1.968 173.832 175.900 -0.166 0.000 0.991 80 Y CA -2.109 55.877 58.100 -0.191 0.000 1.121 80 Y CB 0.599 38.970 38.460 -0.148 0.000 1.159 80 Y HN 0.191 nan 8.280 nan 0.000 0.651 81 P HA -0.024 nan 4.420 nan 0.000 0.262 81 P C 0.321 177.602 177.300 -0.033 0.000 1.455 81 P CA 0.349 63.354 63.100 -0.159 0.000 1.217 81 P CB 0.470 31.964 31.700 -0.343 0.000 1.625 82 E N 2.814 123.021 120.200 0.011 0.000 2.077 82 E HA -0.220 4.130 4.350 0.000 0.000 0.193 82 E C 1.812 178.445 176.600 0.054 0.000 0.989 82 E CA 0.781 57.197 56.400 0.027 0.000 0.800 82 E CB -0.278 29.436 29.700 0.024 0.000 0.746 82 E HN 0.259 nan 8.360 nan 0.000 0.452 83 K N 0.880 121.327 120.400 0.079 0.000 1.985 83 K HA -0.140 4.180 4.320 0.000 0.000 0.210 83 K C 2.306 178.984 176.600 0.130 0.000 1.047 83 K CA 1.480 57.827 56.287 0.100 0.000 0.932 83 K CB -0.371 32.197 32.500 0.114 0.000 0.716 83 K HN 0.210 nan 8.250 nan 0.000 0.439 84 A N 0.457 123.376 122.820 0.166 0.000 1.972 84 A HA -0.130 4.190 4.320 0.000 0.000 0.219 84 A C 2.146 179.891 177.584 0.268 0.000 1.169 84 A CA 2.035 54.211 52.037 0.233 0.000 0.635 84 A CB -0.525 18.619 19.000 0.240 0.000 0.810 84 A HN 0.378 nan 8.150 nan 0.000 0.446 85 S N -0.294 115.484 115.700 0.131 0.000 2.368 85 S HA -0.119 4.351 4.470 0.000 0.000 0.224 85 S C 1.906 176.599 174.600 0.154 0.000 1.029 85 S CA 1.465 59.725 58.200 0.099 0.000 0.988 85 S CB -0.210 62.990 63.200 0.001 0.000 0.838 85 S HN 0.638 nan 8.310 nan 0.000 0.462 86 K N 1.370 121.838 120.400 0.115 0.000 2.147 86 K HA -0.008 4.312 4.320 0.000 0.000 0.205 86 K C 2.242 178.911 176.600 0.116 0.000 1.049 86 K CA 1.115 57.459 56.287 0.096 0.000 0.936 86 K CB -0.247 32.294 32.500 0.068 0.000 0.722 86 K HN 0.339 nan 8.250 nan 0.000 0.446 87 A N 0.485 123.397 122.820 0.154 0.000 1.968 87 A HA -0.075 4.245 4.320 0.000 0.000 0.217 87 A C 1.768 179.405 177.584 0.087 0.000 1.169 87 A CA 0.963 53.065 52.037 0.109 0.000 0.638 87 A CB -0.445 18.619 19.000 0.106 0.000 0.812 87 A HN 0.164 nan 8.150 nan 0.000 0.446 88 F N 0.015 119.985 119.950 0.033 0.000 2.325 88 F HA 0.041 4.568 4.527 0.000 0.000 0.299 88 F C 1.946 177.766 175.800 0.034 0.000 1.090 88 F CA 0.740 58.760 58.000 0.033 0.000 1.392 88 F CB -0.193 38.831 39.000 0.039 0.000 1.053 88 F HN 0.092 nan 8.300 nan 0.000 0.521 89 L N -0.558 120.783 121.223 0.197 0.000 2.201 89 L HA -0.184 4.156 4.340 0.000 0.000 0.212 89 L C 1.665 178.579 176.870 0.073 0.000 1.105 89 L CA 0.957 55.869 54.840 0.120 0.000 0.775 89 L CB -0.512 41.602 42.059 0.092 0.000 0.913 89 L HN 0.039 nan 8.230 nan 0.000 0.440 90 D N -0.199 120.232 120.400 0.052 0.000 2.162 90 D HA -0.125 4.515 4.640 0.000 0.000 0.203 90 D C 2.020 178.321 176.300 0.002 0.000 0.967 90 D CA 0.722 54.734 54.000 0.020 0.000 0.840 90 D CB 0.063 40.867 40.800 0.006 0.000 0.972 90 D HN 0.098 nan 8.370 nan 0.000 0.482 91 L N 0.358 121.565 121.223 -0.026 0.000 2.093 91 L HA -0.034 4.306 4.340 0.000 0.000 0.208 91 L C 1.940 178.813 176.870 0.005 0.000 1.085 91 L CA 1.348 56.156 54.840 -0.052 0.000 0.755 91 L CB -0.310 41.647 42.059 -0.170 0.000 0.904 91 L HN 0.003 nan 8.230 nan 0.000 0.435 92 L N -1.006 120.243 121.223 0.043 0.000 2.240 92 L HA -0.090 4.250 4.340 0.000 0.000 0.211 92 L C 2.426 179.323 176.870 0.046 0.000 1.106 92 L CA 0.947 55.822 54.840 0.058 0.000 0.793 92 L CB -0.454 41.658 42.059 0.088 0.000 0.927 92 L HN 0.389 nan 8.230 nan 0.000 0.446 93 E N 0.643 120.867 120.200 0.040 0.000 2.152 93 E HA -0.232 4.118 4.350 0.000 0.000 0.192 93 E C 1.826 178.443 176.600 0.029 0.000 0.983 93 E CA 1.226 57.646 56.400 0.034 0.000 0.818 93 E CB 0.179 29.897 29.700 0.030 0.000 0.758 93 E HN 0.444 nan 8.360 nan 0.000 0.467 94 N N 0.162 118.876 118.700 0.023 0.000 2.148 94 N HA -0.086 4.654 4.740 0.000 0.000 0.186 94 N C 1.767 177.295 175.510 0.031 0.000 1.031 94 N CA 1.714 54.777 53.050 0.022 0.000 0.848 94 N CB -0.215 38.281 38.487 0.015 0.000 1.005 94 N HN 0.182 nan 8.380 nan 0.000 0.427 95 A N 0.269 123.107 122.820 0.031 0.000 1.873 95 A HA -0.141 4.179 4.320 0.000 0.000 0.218 95 A C 2.388 179.989 177.584 0.028 0.000 1.193 95 A CA 1.946 54.001 52.037 0.030 0.000 0.629 95 A CB -1.165 17.851 19.000 0.027 0.000 0.826 95 A HN 0.216 nan 8.150 nan 0.000 0.447 96 V N -0.155 119.780 119.914 0.034 0.000 2.343 96 V HA -0.170 3.950 4.120 0.000 0.000 0.247 96 V C 2.825 178.956 176.094 0.062 0.000 1.051 96 V CA 1.944 64.269 62.300 0.042 0.000 1.036 96 V CB -1.479 30.370 31.823 0.044 0.000 0.654 96 V HN 0.645 nan 8.190 nan 0.000 0.451 97 G N -0.023 108.810 108.800 0.055 0.000 2.440 97 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 97 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 97 G C 1.377 176.332 174.900 0.092 0.000 1.154 97 G CA 1.239 46.376 45.100 0.061 0.000 0.767 97 G HN 0.637 nan 8.290 nan 0.000 0.552 98 N N 0.813 119.565 118.700 0.087 0.000 2.142 98 N HA -0.013 4.727 4.740 0.000 0.000 0.186 98 N C 2.614 178.228 175.510 0.174 0.000 1.023 98 N CA 0.697 53.822 53.050 0.125 0.000 0.852 98 N CB -0.153 38.385 38.487 0.084 0.000 0.998 98 N HN 0.355 nan 8.380 nan 0.000 0.424 99 A N 1.705 124.602 122.820 0.128 0.000 1.902 99 A HA -0.189 4.131 4.320 0.000 0.000 0.217 99 A C 1.725 179.489 177.584 0.300 0.000 1.181 99 A CA 1.585 53.729 52.037 0.178 0.000 0.623 99 A CB -0.343 18.678 19.000 0.035 0.000 0.818 99 A HN 0.152 nan 8.150 nan 0.000 0.443 100 D N -1.379 119.141 120.400 0.200 0.000 2.117 100 D HA -0.151 4.489 4.640 0.000 0.000 0.197 100 D C 1.727 178.131 176.300 0.172 0.000 0.987 100 D CA 1.718 55.820 54.000 0.171 0.000 0.829 100 D CB -0.560 40.315 40.800 0.125 0.000 0.961 100 D HN 0.670 nan 8.370 nan 0.000 0.460 101 H N 1.017 120.137 119.070 0.084 0.000 2.489 101 H HA -0.027 4.529 4.556 0.000 0.000 0.295 101 H C 1.371 176.733 175.328 0.057 0.000 1.082 101 H CA 1.384 57.467 56.048 0.059 0.000 1.295 101 H CB 0.066 29.860 29.762 0.053 0.000 1.380 101 H HN 0.164 nan 8.280 nan 0.000 0.548 102 Q N -1.141 118.699 119.800 0.066 0.000 2.360 102 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 102 Q C 1.013 176.907 176.000 -0.177 0.000 0.915 102 Q CA 0.338 56.129 55.803 -0.020 0.000 0.943 102 Q CB 0.887 29.772 28.738 0.244 0.000 1.064 102 Q HN 0.656 nan 8.270 nan 0.000 0.511 103 G N 0.395 109.136 108.800 -0.099 0.000 2.141 103 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 103 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 103 G C -0.116 174.675 174.900 -0.181 0.000 0.982 103 G CA -0.310 44.691 45.100 -0.164 0.000 0.662 103 G HN 0.252 nan 8.290 nan 0.000 0.527 104 F N 0.235 120.185 119.950 -0.001 0.000 2.375 104 F HA 0.578 5.105 4.527 0.000 0.000 0.317 104 F C 0.758 176.565 175.800 0.013 0.000 1.124 104 F CA -0.378 57.626 58.000 0.005 0.000 1.050 104 F CB 0.740 39.745 39.000 0.009 0.000 1.314 104 F HN -0.046 nan 8.300 nan 0.000 0.511 105 D N 0.422 120.975 120.400 0.255 0.000 2.485 105 D HA 0.218 4.858 4.640 0.000 0.000 0.221 105 D C 1.046 177.417 176.300 0.118 0.000 1.112 105 D CA -0.068 54.015 54.000 0.139 0.000 0.911 105 D CB 0.790 41.649 40.800 0.099 0.000 1.019 105 D HN 0.578 nan 8.370 nan 0.000 0.516 106 G N 3.094 111.959 108.800 0.109 0.000 2.672 106 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 106 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 106 G C 1.222 176.147 174.900 0.043 0.000 1.238 106 G CA 0.875 46.015 45.100 0.067 0.000 0.791 106 G HN 0.568 nan 8.290 nan 0.000 0.606 107 E N 0.613 120.841 120.200 0.047 0.000 2.097 107 E HA -0.126 4.224 4.350 0.000 0.000 0.196 107 E C 2.830 179.450 176.600 0.033 0.000 1.000 107 E CA 0.942 57.365 56.400 0.039 0.000 0.804 107 E CB -0.276 29.448 29.700 0.040 0.000 0.740 107 E HN 0.439 nan 8.360 nan 0.000 0.454 108 A N 0.714 123.557 122.820 0.038 0.000 2.172 108 A HA -0.047 4.273 4.320 0.000 0.000 0.216 108 A C 1.236 178.834 177.584 0.023 0.000 1.154 108 A CA 0.357 52.414 52.037 0.033 0.000 0.701 108 A CB -0.343 18.681 19.000 0.041 0.000 0.789 108 A HN 0.142 nan 8.150 nan 0.000 0.465 109 M N 0.626 120.234 119.600 0.014 0.000 2.243 109 M HA 0.110 4.590 4.480 0.000 0.000 0.341 109 M C -0.193 176.100 176.300 -0.012 0.000 1.130 109 M CA 0.332 55.624 55.300 -0.014 0.000 1.162 109 M CB 0.786 33.349 32.600 -0.062 0.000 1.497 109 M HN 0.166 nan 8.290 nan 0.000 0.456 110 T N 3.692 118.236 114.554 -0.017 0.000 2.845 110 T HA 0.389 4.739 4.350 0.000 0.000 0.288 110 T C 0.288 174.984 174.700 -0.007 0.000 0.980 110 T CA -0.531 61.564 62.100 -0.009 0.000 1.071 110 T CB 0.334 69.199 68.868 -0.006 0.000 0.941 110 T HN 0.451 nan 8.240 nan 0.000 0.487 111 I N 3.884 124.456 120.570 0.004 0.000 2.453 111 I HA 0.041 4.211 4.170 0.000 0.000 0.300 111 I C 1.794 177.928 176.117 0.028 0.000 1.159 111 I CA 0.020 61.330 61.300 0.017 0.000 1.379 111 I CB 0.161 38.174 38.000 0.020 0.000 1.460 111 I HN 0.721 nan 8.210 nan 0.000 0.601 112 K N 5.389 125.812 120.400 0.040 0.000 2.025 112 K HA -0.108 4.212 4.320 0.000 0.000 0.207 112 K C 0.694 177.379 176.600 0.143 0.000 1.049 112 K CA 1.271 57.596 56.287 0.064 0.000 0.933 112 K CB 0.262 32.791 32.500 0.047 0.000 0.714 112 K HN 0.574 nan 8.250 nan 0.000 0.438 113 H N -1.006 118.083 119.070 0.031 0.000 2.894 113 H HA 0.392 4.948 4.556 0.000 0.000 0.367 113 H C -2.111 173.264 175.328 0.079 0.000 1.144 113 H CA -0.789 55.292 56.048 0.055 0.000 1.180 113 H CB 2.199 32.004 29.762 0.071 0.000 1.758 113 H HN -0.031 nan 8.280 nan 0.000 0.541 114 V N 3.693 123.320 119.914 -0.479 0.000 2.775 114 V HA 0.694 4.814 4.120 0.000 0.000 0.295 114 V C -1.880 174.012 176.094 -0.337 0.000 1.226 114 V CA 0.236 62.358 62.300 -0.296 0.000 0.934 114 V CB 1.121 32.930 31.823 -0.024 0.000 1.056 114 V HN 1.028 nan 8.190 nan 0.000 0.436 115 A N 5.202 127.860 122.820 -0.271 0.000 2.547 115 A HA 1.005 5.325 4.320 0.000 0.000 0.297 115 A C -0.498 176.985 177.584 -0.168 0.000 1.056 115 A CA -0.038 51.879 52.037 -0.201 0.000 0.688 115 A CB 1.820 20.700 19.000 -0.199 0.000 1.282 115 A HN 2.232 nan 8.150 nan 0.000 0.400 116 A N 1.319 124.037 122.820 -0.170 0.000 2.303 116 A HA 0.824 5.144 4.320 0.000 0.000 0.317 116 A C -0.648 176.857 177.584 -0.131 0.000 1.149 116 A CA -0.318 51.712 52.037 -0.011 0.000 0.822 116 A CB 0.394 19.496 19.000 0.170 0.000 1.131 116 A HN 1.002 nan 8.150 nan 0.000 0.493 117 H N 0.110 119.341 119.070 0.268 0.000 2.759 117 H HA 0.374 4.930 4.556 0.000 0.000 0.354 117 H C -0.615 174.532 175.328 -0.301 0.000 1.074 117 H CA -0.618 55.458 56.048 0.047 0.000 1.226 117 H CB 1.612 31.362 29.762 -0.019 0.000 1.648 117 H HN 0.658 nan 8.280 nan 0.000 0.529 118 K N 2.861 122.779 120.400 -0.805 0.000 2.278 118 K HA 0.110 4.430 4.320 0.000 0.000 0.289 118 K C 0.379 176.778 176.600 -0.335 0.000 1.080 118 K CA -0.076 55.734 56.287 -0.796 0.000 0.934 118 K CB 0.396 32.217 32.500 -1.132 0.000 1.093 118 K HN 0.456 nan 8.250 nan 0.000 0.459 119 V N 3.418 123.215 119.914 -0.194 0.000 3.510 119 V HA 0.128 4.248 4.120 0.000 0.000 0.270 119 V C 0.645 176.673 176.094 -0.111 0.000 1.201 119 V CA 1.493 63.720 62.300 -0.121 0.000 1.166 119 V CB -0.352 31.422 31.823 -0.083 0.000 0.825 119 V HN 1.064 nan 8.190 nan 0.000 0.484 120 G N -0.807 107.915 108.800 -0.131 0.000 2.352 120 G HA2 0.189 4.149 3.960 0.000 0.000 0.283 120 G HA3 0.189 4.149 3.960 0.000 0.000 0.283 120 G C -1.334 173.512 174.900 -0.091 0.000 1.308 120 G CA -0.685 44.356 45.100 -0.098 0.000 0.892 120 G HN 0.183 nan 8.290 nan 0.000 0.504 121 E N -0.697 119.464 120.200 -0.065 0.000 2.393 121 E HA 0.481 4.831 4.350 0.000 0.000 0.273 121 E C -1.009 175.572 176.600 -0.032 0.000 0.918 121 E CA -0.694 55.675 56.400 -0.052 0.000 0.773 121 E CB 2.630 32.299 29.700 -0.051 0.000 1.275 121 E HN 0.485 nan 8.360 nan 0.000 0.451 122 Q N 2.725 122.512 119.800 -0.022 0.000 2.400 122 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 122 Q C -0.801 175.205 176.000 0.009 0.000 1.008 122 Q CA -0.729 55.072 55.803 -0.004 0.000 0.841 122 Q CB 0.729 29.468 28.738 0.003 0.000 1.220 122 Q HN 0.350 nan 8.270 nan 0.000 0.474 123 Q N 1.769 121.577 119.800 0.013 0.000 2.315 123 Q HA 0.227 4.567 4.340 0.000 0.000 0.289 123 Q C -0.073 175.961 176.000 0.057 0.000 1.044 123 Q CA 0.582 56.402 55.803 0.029 0.000 0.920 123 Q CB 0.980 29.732 28.738 0.022 0.000 1.214 123 Q HN 0.752 nan 8.270 nan 0.000 0.392 124 G N 1.270 110.124 108.800 0.090 0.000 2.672 124 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 124 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 124 G C -1.327 173.670 174.900 0.162 0.000 1.375 124 G CA -0.672 44.514 45.100 0.145 0.000 0.890 124 G HN 0.357 nan 8.290 nan 0.000 0.476 125 R N -0.317 120.263 120.500 0.134 0.000 2.574 125 R HA 0.611 4.951 4.340 0.000 0.000 0.288 125 R C -1.042 175.264 176.300 0.010 0.000 1.004 125 R CA -0.866 55.289 56.100 0.091 0.000 0.895 125 R CB 1.813 32.138 30.300 0.042 0.000 1.191 125 R HN 0.513 nan 8.270 nan 0.000 0.444 126 K N 4.457 124.853 120.400 -0.006 0.000 2.394 126 K HA 0.550 4.870 4.320 0.000 0.000 0.260 126 K C -2.686 173.838 176.600 -0.128 0.000 0.967 126 K CA -2.200 53.960 56.287 -0.211 0.000 0.855 126 K CB 1.597 33.824 32.500 -0.455 0.000 1.101 126 K HN 0.257 nan 8.250 nan 0.000 0.433 127 P HA 0.155 nan 4.420 nan 0.000 0.267 127 P C -0.731 176.520 177.300 -0.082 0.000 1.209 127 P CA -0.204 62.844 63.100 -0.086 0.000 0.763 127 P CB 0.687 32.335 31.700 -0.087 0.000 0.816 128 R N 2.110 122.585 120.500 -0.042 0.000 2.944 128 R HA 0.771 5.111 4.340 0.000 0.000 0.233 128 R C 0.140 176.428 176.300 -0.021 0.000 1.346 128 R CA -1.189 54.895 56.100 -0.027 0.000 1.082 128 R CB 0.234 30.534 30.300 -0.000 0.000 1.434 128 R HN 0.400 nan 8.270 nan 0.000 0.510 129 A N 0.728 123.542 122.820 -0.011 0.000 2.327 129 A HA 0.399 4.719 4.320 0.000 0.000 0.255 129 A C 0.382 177.963 177.584 -0.004 0.000 1.099 129 A CA -0.165 51.867 52.037 -0.009 0.000 0.801 129 A CB 0.022 19.019 19.000 -0.004 0.000 1.062 129 A HN 0.761 nan 8.150 nan 0.000 0.496 130 M N -1.090 118.507 119.600 -0.004 0.000 2.872 130 M HA -0.185 4.295 4.480 0.000 0.000 0.200 130 M C 0.924 177.222 176.300 -0.003 0.000 0.582 130 M CA 1.346 56.645 55.300 -0.002 0.000 0.706 130 M CB -2.820 29.781 32.600 0.002 0.000 2.560 130 M HN 2.464 nan 8.290 nan 0.000 0.476 131 G N 0.922 109.718 108.800 -0.006 0.000 2.221 131 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 131 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 131 G C 0.054 174.951 174.900 -0.004 0.000 1.041 131 G CA 0.780 45.876 45.100 -0.007 0.000 0.807 131 G HN 0.886 nan 8.290 nan 0.000 0.502 132 R N -0.335 120.163 120.500 -0.004 0.000 2.750 132 R HA 0.816 5.156 4.340 0.000 0.000 0.281 132 R C -0.295 176.005 176.300 0.000 0.000 0.972 132 R CA 0.003 56.104 56.100 0.001 0.000 0.912 132 R CB 1.713 32.017 30.300 0.007 0.000 1.187 132 R HN 0.815 nan 8.270 nan 0.000 0.464 133 A N 1.571 124.395 122.820 0.006 0.000 2.354 133 A HA 0.701 5.021 4.320 0.000 0.000 0.321 133 A C -0.888 176.715 177.584 0.032 0.000 1.125 133 A CA -0.516 51.526 52.037 0.008 0.000 0.799 133 A CB 1.613 20.614 19.000 0.002 0.000 1.293 133 A HN 0.895 nan 8.150 nan 0.000 0.452 134 S N -0.166 115.567 115.700 0.056 0.000 2.661 134 S HA 0.819 5.289 4.470 0.000 0.000 0.285 134 S C 0.001 174.685 174.600 0.140 0.000 1.138 134 S CA -0.176 58.078 58.200 0.090 0.000 0.855 134 S CB 1.148 64.410 63.200 0.104 0.000 1.136 134 S HN 2.130 nan 8.310 nan 0.000 0.484 135 A N 0.952 123.852 122.820 0.133 0.000 2.520 135 A HA 0.432 4.752 4.320 0.000 0.000 0.235 135 A C -0.349 177.402 177.584 0.278 0.000 1.065 135 A CA -0.215 51.911 52.037 0.149 0.000 0.764 135 A CB -0.126 18.919 19.000 0.075 0.000 1.002 135 A HN 1.008 nan 8.150 nan 0.000 0.502 136 W N 3.671 124.970 121.300 -0.002 0.000 1.660 136 W HA 0.188 4.848 4.660 -0.000 0.000 0.312 136 W C -1.318 175.199 176.519 -0.003 0.000 0.987 136 W CA -0.803 56.541 57.345 -0.001 0.000 1.268 136 W CB 0.641 30.101 29.460 0.001 0.000 1.360 136 W HN 0.838 nan 8.180 nan 0.000 0.352 137 N N 1.156 119.820 118.700 -0.060 0.000 2.476 137 N HA 0.469 5.209 4.740 0.000 0.000 0.276 137 N C -0.575 174.870 175.510 -0.109 0.000 1.204 137 N CA -0.275 52.746 53.050 -0.049 0.000 0.974 137 N CB 1.591 40.054 38.487 -0.040 0.000 1.204 137 N HN -0.088 nan 8.380 nan 0.000 0.543 138 S N 0.763 116.429 115.700 -0.057 0.000 2.478 138 S HA 0.522 4.992 4.470 0.000 0.000 0.312 138 S C -2.626 171.944 174.600 -0.051 0.000 1.094 138 S CA -1.096 57.070 58.200 -0.056 0.000 1.081 138 S CB 1.973 65.163 63.200 -0.017 0.000 1.007 138 S HN 0.332 nan 8.310 nan 0.000 0.475 139 P HA 0.202 nan 4.420 nan 0.000 0.271 139 P C -0.893 176.385 177.300 -0.038 0.000 1.218 139 P CA -0.351 62.716 63.100 -0.054 0.000 0.780 139 P CB 0.394 32.074 31.700 -0.033 0.000 0.901 140 Q N 0.933 120.698 119.800 -0.058 0.000 2.333 140 Q HA 0.492 4.832 4.340 0.000 0.000 0.268 140 Q C -1.094 174.871 176.000 -0.057 0.000 1.007 140 Q CA -0.831 54.945 55.803 -0.045 0.000 0.810 140 Q CB 1.956 30.665 28.738 -0.050 0.000 1.264 140 Q HN 0.179 nan 8.270 nan 0.000 0.452 141 V N 1.910 121.817 119.914 -0.013 0.000 2.628 141 V HA 0.415 4.535 4.120 0.000 0.000 0.306 141 V C -0.731 175.367 176.094 0.006 0.000 1.045 141 V CA -0.757 61.553 62.300 0.017 0.000 0.905 141 V CB 2.214 34.110 31.823 0.122 0.000 0.997 141 V HN 0.674 nan 8.190 nan 0.000 0.436 142 D N 1.487 121.900 120.400 0.022 0.000 2.350 142 D HA 0.711 5.351 4.640 0.000 0.000 0.245 142 D C -1.211 175.120 176.300 0.053 0.000 1.036 142 D CA -0.026 53.977 54.000 0.005 0.000 0.848 142 D CB 2.247 43.042 40.800 -0.009 0.000 1.307 142 D HN 0.444 nan 8.370 nan 0.000 0.469 143 V N 1.777 121.672 119.914 -0.030 0.000 2.777 143 V HA 0.455 4.575 4.120 0.000 0.000 0.306 143 V C -1.541 174.498 176.094 -0.092 0.000 1.112 143 V CA -0.677 61.593 62.300 -0.050 0.000 0.917 143 V CB 1.856 33.556 31.823 -0.206 0.000 1.018 143 V HN 0.620 nan 8.190 nan 0.000 0.426 144 E N 5.981 126.159 120.200 -0.037 0.000 2.191 144 E HA 0.724 5.074 4.350 0.000 0.000 0.274 144 E C -1.329 175.284 176.600 0.021 0.000 0.948 144 E CA -0.932 55.444 56.400 -0.039 0.000 0.802 144 E CB 2.679 32.361 29.700 -0.030 0.000 1.137 144 E HN 0.534 nan 8.360 nan 0.000 0.397 145 L N 2.959 124.259 121.223 0.129 0.000 2.431 145 L HA 0.539 4.879 4.340 0.000 0.000 0.266 145 L C -1.742 175.242 176.870 0.190 0.000 0.978 145 L CA -0.648 54.260 54.840 0.113 0.000 0.822 145 L CB 1.825 43.917 42.059 0.056 0.000 1.310 145 L HN 0.728 nan 8.230 nan 0.000 0.409 146 I N 5.999 126.659 120.570 0.150 0.000 2.439 146 I HA 0.360 4.530 4.170 0.000 0.000 0.283 146 I C -0.860 175.274 176.117 0.028 0.000 1.023 146 I CA -0.500 60.857 61.300 0.096 0.000 1.100 146 I CB 1.666 39.748 38.000 0.137 0.000 1.238 146 I HN 0.441 nan 8.210 nan 0.000 0.445 147 L N 5.928 127.128 121.223 -0.038 0.000 2.334 147 L HA 0.510 4.850 4.340 0.000 0.000 0.277 147 L C 0.002 176.788 176.870 -0.141 0.000 1.075 147 L CA -0.177 54.615 54.840 -0.080 0.000 0.804 147 L CB 1.508 43.502 42.059 -0.109 0.000 1.174 147 L HN 0.620 nan 8.230 nan 0.000 0.438 148 E N 2.180 122.312 120.200 -0.114 0.000 2.314 148 E HA 0.239 4.589 4.350 0.000 0.000 0.272 148 E C -1.128 175.417 176.600 -0.090 0.000 0.884 148 E CA -0.725 55.603 56.400 -0.120 0.000 0.753 148 E CB 1.740 31.406 29.700 -0.057 0.000 1.213 148 E HN 0.506 nan 8.360 nan 0.000 0.432 149 E N 3.543 123.696 120.200 -0.078 0.000 2.413 149 E HA 0.179 4.529 4.350 0.000 0.000 0.263 149 E C -2.123 174.490 176.600 0.020 0.000 1.015 149 E CA -0.530 55.880 56.400 0.015 0.000 0.916 149 E CB 0.866 30.638 29.700 0.119 0.000 0.947 149 E HN 0.374 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.019 0.000 0.800 150 P CB 0.000 31.710 31.700 0.017 0.000 0.726