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 3ccu_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 0.000 174.829 174.900 -0.118 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 2 I N -1.837 118.636 120.570 -0.162 0.000 3.244 2 I HA 0.843 5.013 4.170 0.000 0.000 0.314 2 I C 0.006 175.991 176.117 -0.220 0.000 1.043 2 I CA -0.628 60.535 61.300 -0.229 0.000 1.099 2 I CB 1.617 39.398 38.000 -0.365 0.000 1.449 2 I HN 0.385 nan 8.210 nan 0.000 0.625 3 S N -0.326 115.234 115.700 -0.234 0.000 2.564 3 S HA 0.462 4.932 4.470 0.000 0.000 0.274 3 S C -1.222 173.258 174.600 -0.200 0.000 1.124 3 S CA -0.466 57.621 58.200 -0.188 0.000 0.869 3 S CB 1.207 64.364 63.200 -0.072 0.000 1.105 3 S HN 0.455 nan 8.310 nan 0.000 0.472 4 Y N 2.237 122.517 120.300 -0.033 0.000 2.745 4 Y HA -0.027 4.523 4.550 0.000 0.000 0.335 4 Y C 1.951 177.820 175.900 -0.051 0.000 1.212 4 Y CA 0.211 58.300 58.100 -0.019 0.000 1.535 4 Y CB 0.122 38.573 38.460 -0.015 0.000 1.220 4 Y HN 0.771 nan 8.280 nan 0.000 0.531 5 S N 0.741 116.476 115.700 0.059 0.000 2.603 5 S HA 0.191 4.661 4.470 0.000 0.000 0.220 5 S C 0.180 174.730 174.600 -0.083 0.000 0.967 5 S CA -0.170 58.029 58.200 -0.001 0.000 0.920 5 S CB -0.227 63.007 63.200 0.055 0.000 0.773 5 S HN 0.272 nan 8.310 nan 0.000 0.529 6 V N 1.401 121.228 119.914 -0.146 0.000 2.789 6 V HA 0.367 4.487 4.120 0.000 0.000 0.311 6 V C -0.218 175.816 176.094 -0.101 0.000 1.073 6 V CA -1.119 61.060 62.300 -0.202 0.000 0.921 6 V CB 2.016 33.560 31.823 -0.465 0.000 1.009 6 V HN 0.296 nan 8.190 nan 0.000 0.426 7 E N 1.980 122.134 120.200 -0.077 0.000 2.415 7 E HA 0.481 4.831 4.350 0.000 0.000 0.262 7 E C -0.142 176.414 176.600 -0.073 0.000 1.038 7 E CA 0.145 56.511 56.400 -0.057 0.000 0.921 7 E CB 0.964 30.639 29.700 -0.042 0.000 0.950 7 E HN 0.868 nan 8.360 nan 0.000 0.438 8 A N 2.878 125.652 122.820 -0.077 0.000 2.429 8 A HA 0.214 4.534 4.320 0.000 0.000 0.289 8 A C -1.302 176.242 177.584 -0.067 0.000 1.043 8 A CA -0.798 51.185 52.037 -0.090 0.000 0.722 8 A CB 1.299 20.207 19.000 -0.153 0.000 1.243 8 A HN 0.662 nan 8.150 nan 0.000 0.415 9 D N 4.439 124.812 120.400 -0.044 0.000 2.338 9 D HA 0.339 4.979 4.640 0.000 0.000 0.255 9 D C -0.760 175.536 176.300 -0.006 0.000 1.237 9 D CA -1.427 52.562 54.000 -0.019 0.000 0.883 9 D CB 1.168 41.966 40.800 -0.002 0.000 1.087 9 D HN 0.249 nan 8.370 nan 0.000 0.485 10 P HA -0.188 nan 4.420 nan 0.000 0.216 10 P C 0.467 177.835 177.300 0.114 0.000 1.150 10 P CA 1.023 64.141 63.100 0.030 0.000 0.843 10 P CB 0.328 32.038 31.700 0.017 0.000 0.787 11 D N -0.257 120.204 120.400 0.101 0.000 2.218 11 D HA -0.066 4.574 4.640 0.000 0.000 0.204 11 D C 1.349 177.829 176.300 0.299 0.000 0.976 11 D CA 1.727 55.812 54.000 0.141 0.000 0.853 11 D CB -0.386 40.453 40.800 0.065 0.000 0.939 11 D HN 0.360 nan 8.370 nan 0.000 0.481 12 T N -3.199 111.497 114.554 0.237 0.000 3.393 12 T HA 0.322 4.672 4.350 0.000 0.000 0.298 12 T C 0.136 174.784 174.700 -0.086 0.000 1.004 12 T CA -0.533 61.702 62.100 0.226 0.000 0.956 12 T CB 0.566 69.507 68.868 0.121 0.000 1.182 12 T HN -0.263 nan 8.240 nan 0.000 0.497 13 T N 1.644 116.098 114.554 -0.166 0.000 2.956 13 T HA 0.746 5.096 4.350 0.000 0.000 0.312 13 T C -1.335 173.173 174.700 -0.321 0.000 1.151 13 T CA -0.526 61.400 62.100 -0.289 0.000 1.024 13 T CB 1.840 70.622 68.868 -0.144 0.000 1.140 13 T HN 0.522 nan 8.240 nan 0.000 0.473 14 A N 2.896 125.519 122.820 -0.328 0.000 2.350 14 A HA 0.866 5.186 4.320 0.000 0.000 0.324 14 A C -0.579 176.925 177.584 -0.133 0.000 1.118 14 A CA -0.722 51.192 52.037 -0.204 0.000 0.783 14 A CB 1.087 19.959 19.000 -0.212 0.000 1.236 14 A HN 0.722 nan 8.150 nan 0.000 0.457 15 K N 0.050 120.390 120.400 -0.101 0.000 2.295 15 K HA 0.861 5.181 4.320 0.000 0.000 0.239 15 K C -0.729 175.910 176.600 0.064 0.000 0.991 15 K CA -0.566 55.668 56.287 -0.089 0.000 0.845 15 K CB 2.537 34.824 32.500 -0.355 0.000 1.197 15 K HN 1.048 nan 8.250 nan 0.000 0.441 16 A N 1.616 124.559 122.820 0.206 0.000 2.599 16 A HA 0.685 5.005 4.320 0.000 0.000 0.294 16 A C -1.577 176.117 177.584 0.182 0.000 1.055 16 A CA -0.719 51.421 52.037 0.171 0.000 0.683 16 A CB 1.377 20.426 19.000 0.081 0.000 1.278 16 A HN 0.600 nan 8.150 nan 0.000 0.412 17 M N 1.168 120.813 119.600 0.074 0.000 2.569 17 M HA 0.546 5.026 4.480 0.000 0.000 0.279 17 M C -1.696 174.570 176.300 -0.057 0.000 1.253 17 M CA -0.411 54.873 55.300 -0.027 0.000 0.867 17 M CB 2.402 34.942 32.600 -0.100 0.000 1.727 17 M HN 0.608 nan 8.290 nan 0.000 0.467 18 L N 1.967 123.134 121.223 -0.094 0.000 2.365 18 L HA 0.642 4.982 4.340 0.000 0.000 0.273 18 L C -0.733 176.093 176.870 -0.074 0.000 1.000 18 L CA -1.028 53.756 54.840 -0.092 0.000 0.819 18 L CB 1.787 43.760 42.059 -0.145 0.000 1.284 18 L HN 0.560 nan 8.230 nan 0.000 0.418 19 R N 2.143 122.610 120.500 -0.056 0.000 2.562 19 R HA 0.280 4.620 4.340 0.000 0.000 0.298 19 R C -0.232 176.045 176.300 -0.038 0.000 0.961 19 R CA -0.743 55.327 56.100 -0.050 0.000 0.881 19 R CB 1.518 31.791 30.300 -0.045 0.000 1.159 19 R HN 0.633 nan 8.270 nan 0.000 0.450 20 E N 1.384 121.560 120.200 -0.040 0.000 2.294 20 E HA -0.254 4.096 4.350 0.000 0.000 0.228 20 E C -0.386 176.201 176.600 -0.022 0.000 1.253 20 E CA 0.713 57.093 56.400 -0.034 0.000 0.716 20 E CB -0.505 29.177 29.700 -0.031 0.000 1.184 20 E HN 0.189 nan 8.360 nan 0.000 0.374 21 R N 1.130 121.620 120.500 -0.017 0.000 2.401 21 R HA 0.100 4.440 4.340 0.000 0.000 0.299 21 R C 0.435 176.741 176.300 0.009 0.000 1.064 21 R CA 0.209 56.308 56.100 -0.001 0.000 1.000 21 R CB 0.401 30.703 30.300 0.003 0.000 0.973 21 R HN 0.323 nan 8.270 nan 0.000 0.438 22 Q N 4.423 124.230 119.800 0.012 0.000 2.472 22 Q HA 0.269 4.609 4.340 0.000 0.000 0.227 22 Q C 0.114 176.131 176.000 0.029 0.000 1.156 22 Q CA 0.143 55.953 55.803 0.012 0.000 0.924 22 Q CB 0.464 29.207 28.738 0.010 0.000 1.354 22 Q HN 0.484 nan 8.270 nan 0.000 0.525 23 M N -1.637 117.985 119.600 0.037 0.000 2.682 23 M HA 0.422 4.902 4.480 0.000 0.000 0.272 23 M C -0.750 175.573 176.300 0.040 0.000 1.232 23 M CA -1.047 54.289 55.300 0.060 0.000 0.849 23 M CB 1.683 34.346 32.600 0.106 0.000 1.695 23 M HN 0.106 nan 8.290 nan 0.000 0.481 24 S N 0.681 116.381 115.700 0.001 0.000 2.544 24 S HA 0.123 4.593 4.470 0.000 0.000 0.290 24 S C 0.309 174.888 174.600 -0.035 0.000 1.276 24 S CA -0.272 57.838 58.200 -0.150 0.000 1.075 24 S CB 0.012 62.851 63.200 -0.601 0.000 0.849 24 S HN 0.638 nan 8.310 nan 0.000 0.494 25 F N 5.637 125.470 119.950 -0.196 0.000 2.163 25 F HA 0.107 4.634 4.527 0.000 0.000 0.297 25 F C 1.889 177.567 175.800 -0.203 0.000 1.094 25 F CA 1.485 59.395 58.000 -0.149 0.000 1.290 25 F CB -0.469 38.440 39.000 -0.152 0.000 1.017 25 F HN 0.693 nan 8.300 nan 0.000 0.483 26 K N -0.624 119.486 120.400 -0.482 0.000 2.103 26 K HA -0.216 4.104 4.320 0.000 0.000 0.207 26 K C 1.945 178.273 176.600 -0.454 0.000 1.048 26 K CA 2.015 57.883 56.287 -0.699 0.000 0.930 26 K CB -0.598 31.388 32.500 -0.858 0.000 0.716 26 K HN 0.516 nan 8.250 nan 0.000 0.444 27 H N -0.311 118.544 119.070 -0.359 0.000 2.389 27 H HA -0.011 4.545 4.556 0.000 0.000 0.299 27 H C 2.303 177.470 175.328 -0.268 0.000 1.081 27 H CA 0.799 56.656 56.048 -0.318 0.000 1.345 27 H CB 0.254 29.957 29.762 -0.098 0.000 1.393 27 H HN 0.098 nan 8.280 nan 0.000 0.520 28 S N 0.761 116.431 115.700 -0.049 0.000 2.368 28 S HA -0.141 4.329 4.470 0.000 0.000 0.225 28 S C 1.879 176.390 174.600 -0.148 0.000 1.030 28 S CA 1.109 59.322 58.200 0.021 0.000 0.999 28 S CB -0.059 63.290 63.200 0.249 0.000 0.844 28 S HN 0.385 nan 8.310 nan 0.000 0.459 29 K N 1.503 121.694 120.400 -0.347 0.000 2.032 29 K HA -0.094 4.226 4.320 0.000 0.000 0.209 29 K C 2.440 178.884 176.600 -0.260 0.000 1.048 29 K CA 1.369 57.449 56.287 -0.344 0.000 0.927 29 K CB -0.388 31.854 32.500 -0.431 0.000 0.712 29 K HN 0.353 nan 8.250 nan 0.000 0.441 30 A N 1.439 124.087 122.820 -0.286 0.000 1.902 30 A HA -0.139 4.181 4.320 0.000 0.000 0.217 30 A C 2.149 179.620 177.584 -0.189 0.000 1.181 30 A CA 1.295 53.185 52.037 -0.245 0.000 0.623 30 A CB -0.561 18.228 19.000 -0.352 0.000 0.818 30 A HN 0.178 nan 8.150 nan 0.000 0.443 31 I N -0.376 120.034 120.570 -0.267 0.000 2.202 31 I HA -0.246 3.924 4.170 0.000 0.000 0.242 31 I C 3.012 178.912 176.117 -0.362 0.000 1.091 31 I CA 0.948 62.032 61.300 -0.360 0.000 1.368 31 I CB -0.463 37.084 38.000 -0.755 0.000 1.058 31 I HN 0.360 nan 8.210 nan 0.000 0.410 32 A N 1.117 123.730 122.820 -0.344 0.000 1.851 32 A HA -0.293 4.027 4.320 0.000 0.000 0.216 32 A C 2.447 179.965 177.584 -0.111 0.000 1.195 32 A CA 2.173 54.146 52.037 -0.107 0.000 0.622 32 A CB -0.867 18.148 19.000 0.026 0.000 0.831 32 A HN 0.371 nan 8.150 nan 0.000 0.444 33 R N -0.511 119.907 120.500 -0.137 0.000 2.113 33 R HA -0.270 4.070 4.340 0.000 0.000 0.244 33 R C 2.094 178.315 176.300 -0.133 0.000 1.142 33 R CA 2.271 58.290 56.100 -0.135 0.000 0.953 33 R CB -0.294 29.910 30.300 -0.159 0.000 0.860 33 R HN 0.540 nan 8.270 nan 0.000 0.438 34 E N 0.698 120.816 120.200 -0.138 0.000 2.107 34 E HA -0.131 4.219 4.350 0.000 0.000 0.191 34 E C 1.880 178.345 176.600 -0.225 0.000 0.982 34 E CA 1.597 57.896 56.400 -0.169 0.000 0.809 34 E CB -0.182 29.446 29.700 -0.119 0.000 0.756 34 E HN 0.675 nan 8.360 nan 0.000 0.459 35 I N -1.841 118.635 120.570 -0.158 0.000 3.251 35 I HA 0.099 4.269 4.170 0.000 0.000 0.277 35 I C 0.980 177.053 176.117 -0.074 0.000 1.268 35 I CA -0.074 61.153 61.300 -0.122 0.000 1.449 35 I CB -0.194 37.802 38.000 -0.007 0.000 1.083 35 I HN -0.160 nan 8.210 nan 0.000 0.464 36 K N 2.197 122.556 120.400 -0.068 0.000 2.451 36 K HA 0.229 4.549 4.320 0.000 0.000 0.280 36 K C 1.135 177.705 176.600 -0.051 0.000 1.020 36 K CA 1.198 57.458 56.287 -0.046 0.000 1.008 36 K CB 0.287 32.755 32.500 -0.053 0.000 0.917 36 K HN 0.526 nan 8.250 nan 0.000 0.478 37 G N 3.247 112.029 108.800 -0.029 0.000 2.284 37 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 37 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 37 G C -0.151 174.729 174.900 -0.033 0.000 1.021 37 G CA 0.074 45.156 45.100 -0.030 0.000 0.619 37 G HN 0.610 nan 8.290 nan 0.000 0.510 38 K N 0.989 121.363 120.400 -0.044 0.000 2.180 38 K HA 0.458 4.778 4.320 0.000 0.000 0.251 38 K C 0.318 176.911 176.600 -0.011 0.000 1.014 38 K CA 0.218 56.482 56.287 -0.040 0.000 0.913 38 K CB 0.388 32.851 32.500 -0.061 0.000 1.008 38 K HN 0.109 nan 8.250 nan 0.000 0.490 39 T N 1.042 115.594 114.554 -0.003 0.000 2.913 39 T HA 0.122 4.472 4.350 0.000 0.000 0.297 39 T C 1.404 176.118 174.700 0.023 0.000 1.029 39 T CA 0.027 62.132 62.100 0.009 0.000 1.104 39 T CB 1.315 70.190 68.868 0.012 0.000 0.964 39 T HN 0.659 nan 8.240 nan 0.000 0.532 40 A N 3.574 126.409 122.820 0.026 0.000 1.903 40 A HA -0.095 4.225 4.320 0.000 0.000 0.219 40 A C 2.448 180.063 177.584 0.052 0.000 1.191 40 A CA 2.417 54.478 52.037 0.040 0.000 0.638 40 A CB -1.405 17.614 19.000 0.032 0.000 0.823 40 A HN 0.940 nan 8.150 nan 0.000 0.451 41 G N -0.955 107.871 108.800 0.045 0.000 2.422 41 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 41 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 41 G C 1.419 176.354 174.900 0.058 0.000 1.146 41 G CA 0.976 46.106 45.100 0.049 0.000 0.769 41 G HN 0.690 nan 8.290 nan 0.000 0.547 42 E N 0.552 120.783 120.200 0.051 0.000 2.077 42 E HA -0.063 4.287 4.350 0.000 0.000 0.193 42 E C 2.949 179.607 176.600 0.096 0.000 0.989 42 E CA 0.793 57.227 56.400 0.056 0.000 0.800 42 E CB -0.196 29.518 29.700 0.024 0.000 0.746 42 E HN 0.406 nan 8.360 nan 0.000 0.452 43 A N 1.019 123.893 122.820 0.091 0.000 1.902 43 A HA -0.157 4.163 4.320 0.000 0.000 0.217 43 A C 2.517 180.208 177.584 0.178 0.000 1.181 43 A CA 1.288 53.412 52.037 0.145 0.000 0.623 43 A CB -0.670 18.398 19.000 0.114 0.000 0.818 43 A HN 0.115 nan 8.150 nan 0.000 0.443 44 V N 0.665 120.652 119.914 0.121 0.000 2.295 44 V HA -0.241 3.879 4.120 0.000 0.000 0.246 44 V C 2.155 178.303 176.094 0.090 0.000 1.049 44 V CA 2.223 64.582 62.300 0.099 0.000 1.024 44 V CB -0.845 31.023 31.823 0.075 0.000 0.648 44 V HN 0.497 nan 8.190 nan 0.000 0.447 45 D N -1.012 119.445 120.400 0.095 0.000 2.144 45 D HA -0.201 4.439 4.640 0.000 0.000 0.199 45 D C 1.924 178.286 176.300 0.104 0.000 0.984 45 D CA 1.605 55.655 54.000 0.083 0.000 0.834 45 D CB -0.242 40.607 40.800 0.081 0.000 0.955 45 D HN 0.583 nan 8.370 nan 0.000 0.465 46 Y N 1.681 121.992 120.300 0.018 0.000 2.089 46 Y HA -0.145 4.405 4.550 0.000 0.000 0.282 46 Y C 2.275 178.185 175.900 0.017 0.000 1.139 46 Y CA 1.312 59.420 58.100 0.013 0.000 1.123 46 Y CB -0.641 37.820 38.460 0.002 0.000 0.980 46 Y HN -0.126 nan 8.280 nan 0.000 0.493 47 L N 0.166 121.318 121.223 -0.119 0.000 2.127 47 L HA -0.238 4.102 4.340 0.000 0.000 0.211 47 L C 2.315 179.100 176.870 -0.142 0.000 1.089 47 L CA 1.849 56.571 54.840 -0.198 0.000 0.757 47 L CB -0.617 41.440 42.059 -0.003 0.000 0.899 47 L HN 0.344 nan 8.230 nan 0.000 0.434 48 E N 0.057 120.218 120.200 -0.065 0.000 2.150 48 E HA -0.159 4.191 4.350 0.000 0.000 0.193 48 E C 2.271 178.833 176.600 -0.063 0.000 0.985 48 E CA 0.976 57.352 56.400 -0.040 0.000 0.814 48 E CB -0.086 29.612 29.700 -0.004 0.000 0.752 48 E HN 0.505 nan 8.360 nan 0.000 0.466 49 A N 0.726 123.491 122.820 -0.092 0.000 2.014 49 A HA -0.063 4.257 4.320 0.000 0.000 0.218 49 A C 2.367 179.893 177.584 -0.097 0.000 1.163 49 A CA 0.624 52.615 52.037 -0.077 0.000 0.652 49 A CB -0.164 18.807 19.000 -0.048 0.000 0.808 49 A HN 0.081 nan 8.150 nan 0.000 0.449 50 V N 0.223 120.022 119.914 -0.191 0.000 2.323 50 V HA -0.212 3.908 4.120 0.000 0.000 0.244 50 V C 2.361 178.447 176.094 -0.013 0.000 1.041 50 V CA 1.801 64.032 62.300 -0.114 0.000 1.025 50 V CB -0.663 30.988 31.823 -0.285 0.000 0.656 50 V HN 0.567 nan 8.190 nan 0.000 0.451 51 I N 0.180 120.717 120.570 -0.055 0.000 2.264 51 I HA -0.235 3.935 4.170 0.000 0.000 0.248 51 I C 2.523 178.607 176.117 -0.055 0.000 1.111 51 I CA 1.558 62.838 61.300 -0.034 0.000 1.382 51 I CB -0.261 37.723 38.000 -0.026 0.000 1.060 51 I HN 0.325 nan 8.210 nan 0.000 0.418 52 E N 0.805 120.967 120.200 -0.065 0.000 2.358 52 E HA -0.031 4.319 4.350 0.000 0.000 0.195 52 E C 1.483 177.995 176.600 -0.147 0.000 1.010 52 E CA 0.883 57.234 56.400 -0.082 0.000 0.856 52 E CB -0.040 29.625 29.700 -0.058 0.000 0.795 52 E HN 0.447 nan 8.360 nan 0.000 0.504 53 G N 0.333 109.022 108.800 -0.186 0.000 2.141 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 53 G C 0.535 175.280 174.900 -0.259 0.000 0.982 53 G CA 0.474 45.283 45.100 -0.485 0.000 0.662 53 G HN 0.322 nan 8.290 nan 0.000 0.527 54 D N -0.432 119.937 120.400 -0.051 0.000 2.354 54 D HA 0.207 4.847 4.640 0.000 0.000 0.209 54 D C 1.027 177.390 176.300 0.105 0.000 1.015 54 D CA 0.872 54.883 54.000 0.018 0.000 0.867 54 D CB 0.493 41.291 40.800 -0.003 0.000 0.933 54 D HN 0.496 nan 8.370 nan 0.000 0.520 55 Q N 0.558 120.448 119.800 0.150 0.000 2.274 55 Q HA 0.312 4.652 4.340 0.000 0.000 0.268 55 Q C -2.730 173.319 176.000 0.082 0.000 1.015 55 Q CA -1.828 54.044 55.803 0.115 0.000 0.775 55 Q CB 3.360 32.109 28.738 0.017 0.000 1.256 55 Q HN -0.101 nan 8.270 nan 0.000 0.442 56 P HA 0.184 nan 4.420 nan 0.000 0.286 56 P C -0.841 176.356 177.300 -0.172 0.000 1.261 56 P CA -0.401 62.443 63.100 -0.427 0.000 0.821 56 P CB 1.428 32.856 31.700 -0.453 0.000 1.013 57 V N 5.309 125.092 119.914 -0.218 0.000 2.383 57 V HA 0.210 4.330 4.120 0.000 0.000 0.275 57 V C -2.038 174.116 176.094 0.100 0.000 1.036 57 V CA -1.968 60.364 62.300 0.054 0.000 0.889 57 V CB 0.844 32.748 31.823 0.134 0.000 0.985 57 V HN 0.522 nan 8.190 nan 0.000 0.459 58 P HA 0.089 nan 4.420 nan 0.000 0.263 58 P C -0.628 176.904 177.300 0.387 0.000 1.195 58 P CA 0.435 63.662 63.100 0.212 0.000 0.762 58 P CB 0.060 31.821 31.700 0.102 0.000 0.799 59 F N 3.522 123.530 119.950 0.096 0.000 2.291 59 F HA 0.233 4.760 4.527 0.000 0.000 0.368 59 F C 1.435 177.298 175.800 0.105 0.000 1.085 59 F CA -0.519 57.525 58.000 0.074 0.000 1.165 59 F CB 0.844 39.918 39.000 0.122 0.000 1.429 59 F HN 0.247 nan 8.300 nan 0.000 0.503 60 K N 1.280 121.591 120.400 -0.148 0.000 2.262 60 K HA -0.068 4.252 4.320 0.000 0.000 0.200 60 K C 1.607 178.028 176.600 -0.298 0.000 1.049 60 K CA 0.534 56.453 56.287 -0.613 0.000 0.979 60 K CB 0.322 32.180 32.500 -1.070 0.000 0.773 60 K HN 0.567 nan 8.250 nan 0.000 0.474 61 Q N 0.066 119.707 119.800 -0.266 0.000 2.389 61 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 61 Q C 0.244 176.029 176.000 -0.358 0.000 0.956 61 Q CA 0.288 55.875 55.803 -0.359 0.000 0.871 61 Q CB 0.659 29.064 28.738 -0.555 0.000 0.990 61 Q HN 0.325 nan 8.270 nan 0.000 0.554 62 H N 2.016 121.042 119.070 -0.072 0.000 2.745 62 H HA 0.122 4.678 4.556 0.000 0.000 0.235 62 H C -0.406 174.993 175.328 0.118 0.000 1.815 62 H CA 0.035 56.065 56.048 -0.030 0.000 1.321 62 H CB -0.165 29.511 29.762 -0.144 0.000 1.716 62 H HN 0.420 nan 8.280 nan 0.000 0.546 63 N N -0.340 118.503 118.700 0.240 0.000 2.238 63 N HA -0.074 4.666 4.740 0.000 0.000 0.235 63 N C -0.115 175.527 175.510 0.220 0.000 1.209 63 N CA -0.402 52.837 53.050 0.316 0.000 0.879 63 N CB 0.073 38.791 38.487 0.386 0.000 1.136 63 N HN 0.094 nan 8.380 nan 0.000 0.517 64 S N -0.453 115.349 115.700 0.170 0.000 2.509 64 S HA 0.451 4.921 4.470 0.000 0.000 0.287 64 S C 1.414 176.079 174.600 0.107 0.000 1.248 64 S CA 0.238 58.509 58.200 0.120 0.000 1.089 64 S CB 0.247 63.504 63.200 0.095 0.000 0.900 64 S HN 0.740 nan 8.310 nan 0.000 0.496 65 G N 1.829 110.676 108.800 0.078 0.000 2.199 65 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 65 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 65 G C 0.109 175.038 174.900 0.048 0.000 0.982 65 G CA -0.096 45.035 45.100 0.051 0.000 0.632 65 G HN 1.177 nan 8.290 nan 0.000 0.529 66 V N 1.808 121.774 119.914 0.087 0.000 2.585 66 V HA 0.515 4.635 4.120 0.000 0.000 0.296 66 V C 1.493 177.603 176.094 0.027 0.000 1.035 66 V CA 0.288 62.628 62.300 0.066 0.000 1.084 66 V CB 1.046 32.940 31.823 0.117 0.000 0.953 66 V HN 0.760 nan 8.190 nan 0.000 0.483 67 G N 2.987 111.776 108.800 -0.018 0.000 2.467 67 G HA2 0.291 4.251 3.960 0.000 0.000 0.257 67 G HA3 0.291 4.251 3.960 0.000 0.000 0.257 67 G C -0.245 174.672 174.900 0.029 0.000 1.227 67 G CA -0.426 44.643 45.100 -0.053 0.000 0.835 67 G HN 0.854 nan 8.290 nan 0.000 0.556 68 H N 0.775 119.791 119.070 -0.090 0.000 2.790 68 H HA 0.176 4.732 4.556 0.000 0.000 0.358 68 H C -0.041 175.235 175.328 -0.087 0.000 1.103 68 H CA -0.069 55.912 56.048 -0.112 0.000 1.426 68 H CB 0.899 30.589 29.762 -0.120 0.000 1.424 68 H HN 0.100 nan 8.280 nan 0.000 0.599 69 K N 1.612 122.026 120.400 0.023 0.000 2.426 69 K HA 0.093 4.413 4.320 0.000 0.000 0.254 69 K C 0.809 177.404 176.600 -0.008 0.000 0.936 69 K CA -0.359 55.925 56.287 -0.006 0.000 0.801 69 K CB 2.083 34.541 32.500 -0.070 0.000 1.139 69 K HN 0.741 nan 8.250 nan 0.000 0.424 70 S N 2.621 118.328 115.700 0.012 0.000 2.359 70 S HA -0.201 4.269 4.470 0.000 0.000 0.224 70 S C 1.357 175.961 174.600 0.007 0.000 1.035 70 S CA 1.111 59.315 58.200 0.006 0.000 1.018 70 S CB -0.162 63.047 63.200 0.015 0.000 0.876 70 S HN 0.581 nan 8.310 nan 0.000 0.448 71 K N 0.945 121.358 120.400 0.021 0.000 2.360 71 K HA 0.114 4.434 4.320 0.000 0.000 0.201 71 K C 0.067 176.682 176.600 0.026 0.000 1.046 71 K CA 0.346 56.650 56.287 0.029 0.000 0.945 71 K CB -0.413 32.117 32.500 0.051 0.000 0.750 71 K HN 0.263 nan 8.250 nan 0.000 0.464 72 V N 2.573 122.494 119.914 0.013 0.000 2.521 72 V HA -0.044 4.076 4.120 0.000 0.000 0.286 72 V C -0.156 175.959 176.094 0.035 0.000 1.034 72 V CA -0.055 62.265 62.300 0.034 0.000 1.045 72 V CB 0.883 32.731 31.823 0.042 0.000 0.974 72 V HN 0.142 nan 8.190 nan 0.000 0.480 73 D N 3.237 123.668 120.400 0.052 0.000 2.217 73 D HA 0.568 5.208 4.640 0.000 0.000 0.243 73 D C 0.839 177.183 176.300 0.073 0.000 1.054 73 D CA 0.708 54.733 54.000 0.042 0.000 0.838 73 D CB 1.332 42.146 40.800 0.024 0.000 1.162 73 D HN 0.803 nan 8.370 nan 0.000 0.472 74 G N 3.340 112.178 108.800 0.064 0.000 2.162 74 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 74 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 74 G C -0.196 174.837 174.900 0.220 0.000 0.976 74 G CA 0.346 45.504 45.100 0.097 0.000 0.655 74 G HN 0.497 nan 8.290 nan 0.000 0.533 75 W N -0.445 120.811 121.300 -0.074 0.000 2.988 75 W HA 0.418 5.078 4.660 0.000 0.000 0.355 75 W C -0.169 176.264 176.519 -0.143 0.000 1.233 75 W CA 0.300 57.589 57.345 -0.094 0.000 1.176 75 W CB 0.841 30.261 29.460 -0.067 0.000 1.477 75 W HN 0.091 nan 8.180 nan 0.000 0.582 76 D N 1.060 120.829 120.400 -1.052 0.000 2.856 76 D HA 0.226 4.866 4.640 0.000 0.000 0.283 76 D C 0.577 176.566 176.300 -0.519 0.000 1.051 76 D CA 0.333 53.801 54.000 -0.886 0.000 0.965 76 D CB -0.658 39.264 40.800 -1.463 0.000 1.201 76 D HN 0.301 nan 8.370 nan 0.000 0.474 77 A N -0.141 122.420 122.820 -0.430 0.000 2.354 77 A HA 0.667 4.987 4.320 0.000 0.000 0.269 77 A C 0.488 178.138 177.584 0.109 0.000 1.109 77 A CA 0.321 52.369 52.037 0.018 0.000 0.800 77 A CB 0.479 19.588 19.000 0.182 0.000 1.045 77 A HN 0.518 nan 8.150 nan 0.000 0.489 78 G N 0.944 109.665 108.800 -0.132 0.000 2.632 78 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 78 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 78 G C -0.994 173.435 174.900 -0.785 0.000 1.465 78 G CA -0.741 44.122 45.100 -0.395 0.000 0.824 78 G HN 0.812 nan 8.290 nan 0.000 0.509 79 R N -1.360 118.414 120.500 -1.210 0.000 2.962 79 R HA 0.499 4.839 4.340 0.000 0.000 0.256 79 R C -1.352 174.385 176.300 -0.938 0.000 1.199 79 R CA -0.904 54.556 56.100 -1.066 0.000 1.012 79 R CB 1.599 31.274 30.300 -1.041 0.000 1.289 79 R HN 0.502 nan 8.270 nan 0.000 0.462 80 Y N 0.996 121.139 120.300 -0.262 0.000 2.638 80 Y HA 0.260 4.810 4.550 0.000 0.000 0.367 80 Y C -1.940 173.872 175.900 -0.147 0.000 1.001 80 Y CA -1.978 56.020 58.100 -0.170 0.000 1.133 80 Y CB 0.665 39.044 38.460 -0.134 0.000 1.199 80 Y HN 0.168 nan 8.280 nan 0.000 0.642 81 P HA -0.001 nan 4.420 nan 0.000 0.264 81 P C 0.276 177.569 177.300 -0.012 0.000 1.537 81 P CA 0.251 63.276 63.100 -0.125 0.000 1.189 81 P CB 0.583 32.101 31.700 -0.304 0.000 1.687 82 E N 2.736 122.951 120.200 0.025 0.000 2.150 82 E HA -0.200 4.150 4.350 0.000 0.000 0.193 82 E C 1.757 178.393 176.600 0.060 0.000 0.985 82 E CA 0.684 57.104 56.400 0.034 0.000 0.814 82 E CB -0.169 29.547 29.700 0.027 0.000 0.752 82 E HN 0.269 nan 8.360 nan 0.000 0.466 83 K N 0.900 121.352 120.400 0.086 0.000 1.984 83 K HA -0.088 4.232 4.320 0.000 0.000 0.209 83 K C 2.297 178.979 176.600 0.137 0.000 1.046 83 K CA 1.328 57.678 56.287 0.105 0.000 0.934 83 K CB -0.342 32.228 32.500 0.118 0.000 0.717 83 K HN 0.193 nan 8.250 nan 0.000 0.438 84 A N 0.514 123.439 122.820 0.174 0.000 1.978 84 A HA -0.139 4.181 4.320 0.000 0.000 0.220 84 A C 2.140 179.889 177.584 0.275 0.000 1.170 84 A CA 2.035 54.218 52.037 0.244 0.000 0.636 84 A CB -0.548 18.599 19.000 0.245 0.000 0.810 84 A HN 0.368 nan 8.150 nan 0.000 0.448 85 S N -0.291 115.489 115.700 0.134 0.000 2.355 85 S HA -0.133 4.337 4.470 0.000 0.000 0.222 85 S C 1.934 176.628 174.600 0.157 0.000 1.031 85 S CA 1.555 59.814 58.200 0.097 0.000 0.993 85 S CB -0.229 62.974 63.200 0.004 0.000 0.859 85 S HN 0.652 nan 8.310 nan 0.000 0.453 86 K N 1.381 121.851 120.400 0.117 0.000 2.152 86 K HA -0.033 4.287 4.320 0.000 0.000 0.206 86 K C 2.274 178.946 176.600 0.119 0.000 1.048 86 K CA 1.171 57.517 56.287 0.098 0.000 0.933 86 K CB -0.276 32.266 32.500 0.070 0.000 0.721 86 K HN 0.338 nan 8.250 nan 0.000 0.447 87 A N 0.571 123.483 122.820 0.155 0.000 1.930 87 A HA -0.097 4.223 4.320 0.000 0.000 0.217 87 A C 1.817 179.453 177.584 0.088 0.000 1.175 87 A CA 1.058 53.161 52.037 0.110 0.000 0.627 87 A CB -0.503 18.564 19.000 0.112 0.000 0.815 87 A HN 0.175 nan 8.150 nan 0.000 0.443 88 F N -0.037 119.936 119.950 0.040 0.000 2.325 88 F HA 0.023 4.550 4.527 0.000 0.000 0.299 88 F C 1.992 177.816 175.800 0.041 0.000 1.090 88 F CA 0.797 58.822 58.000 0.042 0.000 1.392 88 F CB -0.203 38.825 39.000 0.047 0.000 1.053 88 F HN 0.095 nan 8.300 nan 0.000 0.521 89 L N -0.588 120.755 121.223 0.201 0.000 2.141 89 L HA -0.198 4.142 4.340 0.000 0.000 0.209 89 L C 1.816 178.731 176.870 0.076 0.000 1.094 89 L CA 1.058 55.972 54.840 0.123 0.000 0.763 89 L CB -0.545 41.571 42.059 0.094 0.000 0.908 89 L HN 0.027 nan 8.230 nan 0.000 0.437 90 D N -0.080 120.354 120.400 0.055 0.000 2.117 90 D HA -0.162 4.478 4.640 0.000 0.000 0.198 90 D C 1.999 178.304 176.300 0.008 0.000 0.982 90 D CA 0.851 54.866 54.000 0.025 0.000 0.828 90 D CB -0.055 40.751 40.800 0.010 0.000 0.967 90 D HN 0.082 nan 8.370 nan 0.000 0.464 91 L N 0.345 121.556 121.223 -0.020 0.000 2.046 91 L HA -0.081 4.259 4.340 0.000 0.000 0.208 91 L C 2.008 178.885 176.870 0.011 0.000 1.077 91 L CA 1.431 56.244 54.840 -0.044 0.000 0.747 91 L CB -0.411 41.551 42.059 -0.162 0.000 0.896 91 L HN 0.033 nan 8.230 nan 0.000 0.432 92 L N -0.728 120.524 121.223 0.049 0.000 2.109 92 L HA -0.168 4.172 4.340 0.000 0.000 0.207 92 L C 2.541 179.441 176.870 0.050 0.000 1.086 92 L CA 1.453 56.331 54.840 0.064 0.000 0.760 92 L CB -0.595 41.521 42.059 0.096 0.000 0.910 92 L HN 0.436 nan 8.230 nan 0.000 0.437 93 E N 0.619 120.846 120.200 0.045 0.000 2.110 93 E HA -0.270 4.080 4.350 0.000 0.000 0.193 93 E C 1.864 178.483 176.600 0.032 0.000 0.988 93 E CA 1.578 58.001 56.400 0.038 0.000 0.804 93 E CB 0.064 29.784 29.700 0.033 0.000 0.745 93 E HN 0.451 nan 8.360 nan 0.000 0.458 94 N N 0.073 118.790 118.700 0.027 0.000 2.109 94 N HA -0.113 4.627 4.740 0.000 0.000 0.188 94 N C 1.757 177.288 175.510 0.035 0.000 1.034 94 N CA 1.806 54.872 53.050 0.026 0.000 0.846 94 N CB -0.248 38.252 38.487 0.020 0.000 1.010 94 N HN 0.223 nan 8.380 nan 0.000 0.425 95 A N 0.314 123.156 122.820 0.036 0.000 1.859 95 A HA -0.156 4.164 4.320 0.000 0.000 0.217 95 A C 2.382 179.985 177.584 0.032 0.000 1.198 95 A CA 2.083 54.140 52.037 0.033 0.000 0.629 95 A CB -1.260 17.759 19.000 0.031 0.000 0.830 95 A HN 0.206 nan 8.150 nan 0.000 0.446 96 V N 0.000 119.936 119.914 0.036 0.000 2.469 96 V HA -0.198 3.922 4.120 0.000 0.000 0.251 96 V C 2.743 178.875 176.094 0.062 0.000 1.064 96 V CA 1.937 64.264 62.300 0.044 0.000 1.066 96 V CB -1.513 30.337 31.823 0.045 0.000 0.667 96 V HN 0.672 nan 8.190 nan 0.000 0.461 97 G N 0.178 109.012 108.800 0.056 0.000 2.433 97 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 97 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 97 G C 1.359 176.315 174.900 0.094 0.000 1.186 97 G CA 1.104 46.241 45.100 0.061 0.000 0.779 97 G HN 0.620 nan 8.290 nan 0.000 0.543 98 N N 1.060 119.813 118.700 0.090 0.000 2.104 98 N HA -0.086 4.654 4.740 0.000 0.000 0.190 98 N C 2.555 178.173 175.510 0.179 0.000 1.024 98 N CA 0.834 53.962 53.050 0.130 0.000 0.853 98 N CB -0.186 38.355 38.487 0.090 0.000 1.008 98 N HN 0.359 nan 8.380 nan 0.000 0.424 99 A N 1.612 124.514 122.820 0.137 0.000 1.908 99 A HA -0.202 4.118 4.320 0.000 0.000 0.218 99 A C 1.701 179.464 177.584 0.298 0.000 1.181 99 A CA 1.688 53.840 52.037 0.191 0.000 0.627 99 A CB -0.329 18.702 19.000 0.052 0.000 0.818 99 A HN 0.164 nan 8.150 nan 0.000 0.445 100 D N -1.494 119.025 120.400 0.198 0.000 2.117 100 D HA -0.124 4.516 4.640 0.000 0.000 0.198 100 D C 1.705 178.106 176.300 0.168 0.000 0.982 100 D CA 1.617 55.718 54.000 0.168 0.000 0.828 100 D CB -0.583 40.292 40.800 0.124 0.000 0.967 100 D HN 0.663 nan 8.370 nan 0.000 0.464 101 H N 0.875 119.992 119.070 0.079 0.000 2.518 101 H HA 0.005 4.561 4.556 0.000 0.000 0.289 101 H C 1.285 176.642 175.328 0.049 0.000 1.051 101 H CA 1.249 57.329 56.048 0.053 0.000 1.280 101 H CB 0.104 29.896 29.762 0.049 0.000 1.380 101 H HN 0.157 nan 8.280 nan 0.000 0.566 102 Q N -1.310 118.524 119.800 0.057 0.000 2.319 102 Q HA 0.199 4.539 4.340 0.000 0.000 0.202 102 Q C 1.022 176.898 176.000 -0.208 0.000 0.896 102 Q CA 0.323 56.102 55.803 -0.040 0.000 0.942 102 Q CB 1.026 29.890 28.738 0.211 0.000 1.083 102 Q HN 0.625 nan 8.270 nan 0.000 0.510 103 G N 0.453 109.181 108.800 -0.119 0.000 2.157 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.239 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.239 103 G C -0.104 174.688 174.900 -0.180 0.000 0.982 103 G CA -0.353 44.640 45.100 -0.179 0.000 0.650 103 G HN 0.247 nan 8.290 nan 0.000 0.527 104 F N 0.398 120.347 119.950 -0.001 0.000 2.362 104 F HA 0.568 5.095 4.527 0.000 0.000 0.311 104 F C 0.751 176.558 175.800 0.012 0.000 1.161 104 F CA -0.410 57.593 58.000 0.005 0.000 1.085 104 F CB 0.758 39.762 39.000 0.007 0.000 1.311 104 F HN -0.052 nan 8.300 nan 0.000 0.524 105 D N 0.632 121.183 120.400 0.252 0.000 2.500 105 D HA 0.203 4.843 4.640 0.000 0.000 0.219 105 D C 1.095 177.464 176.300 0.115 0.000 1.137 105 D CA -0.046 54.037 54.000 0.137 0.000 0.946 105 D CB 0.716 41.575 40.800 0.098 0.000 1.022 105 D HN 0.593 nan 8.370 nan 0.000 0.518 106 G N 3.033 111.898 108.800 0.109 0.000 2.631 106 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 106 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 106 G C 1.225 176.149 174.900 0.040 0.000 1.214 106 G CA 0.847 45.986 45.100 0.066 0.000 0.785 106 G HN 0.568 nan 8.290 nan 0.000 0.596 107 E N 0.646 120.873 120.200 0.046 0.000 2.097 107 E HA -0.153 4.197 4.350 0.000 0.000 0.196 107 E C 2.884 179.503 176.600 0.032 0.000 1.000 107 E CA 0.939 57.362 56.400 0.039 0.000 0.804 107 E CB -0.281 29.444 29.700 0.041 0.000 0.740 107 E HN 0.451 nan 8.360 nan 0.000 0.454 108 A N 0.992 123.833 122.820 0.035 0.000 2.067 108 A HA -0.071 4.249 4.320 0.000 0.000 0.219 108 A C 1.385 178.979 177.584 0.017 0.000 1.158 108 A CA 0.374 52.429 52.037 0.030 0.000 0.661 108 A CB -0.347 18.677 19.000 0.039 0.000 0.801 108 A HN 0.152 nan 8.150 nan 0.000 0.452 109 M N 0.986 120.590 119.600 0.006 0.000 2.250 109 M HA 0.039 4.519 4.480 0.000 0.000 0.337 109 M C -0.162 176.126 176.300 -0.019 0.000 1.161 109 M CA 0.437 55.721 55.300 -0.026 0.000 1.088 109 M CB 0.479 33.031 32.600 -0.081 0.000 1.639 109 M HN 0.204 nan 8.290 nan 0.000 0.447 110 T N 4.539 119.078 114.554 -0.024 0.000 2.889 110 T HA 0.371 4.721 4.350 0.000 0.000 0.291 110 T C 0.253 174.947 174.700 -0.010 0.000 0.995 110 T CA -0.479 61.614 62.100 -0.013 0.000 1.092 110 T CB 0.302 69.164 68.868 -0.010 0.000 0.954 110 T HN 0.446 nan 8.240 nan 0.000 0.506 111 I N 3.884 124.456 120.570 0.003 0.000 2.357 111 I HA 0.080 4.250 4.170 0.000 0.000 0.300 111 I C 1.733 177.866 176.117 0.027 0.000 1.159 111 I CA 0.002 61.313 61.300 0.019 0.000 1.339 111 I CB 0.252 38.267 38.000 0.026 0.000 1.458 111 I HN 0.693 nan 8.210 nan 0.000 0.577 112 K N 5.142 125.565 120.400 0.038 0.000 2.057 112 K HA -0.084 4.236 4.320 0.000 0.000 0.206 112 K C 0.674 177.357 176.600 0.139 0.000 1.050 112 K CA 1.187 57.511 56.287 0.062 0.000 0.935 112 K CB 0.290 32.816 32.500 0.044 0.000 0.715 112 K HN 0.554 nan 8.250 nan 0.000 0.439 113 H N -0.946 118.143 119.070 0.031 0.000 2.894 113 H HA 0.386 4.942 4.556 0.000 0.000 0.367 113 H C -2.068 173.311 175.328 0.085 0.000 1.144 113 H CA -0.735 55.347 56.048 0.058 0.000 1.180 113 H CB 2.179 31.985 29.762 0.073 0.000 1.758 113 H HN -0.052 nan 8.280 nan 0.000 0.541 114 V N 3.696 123.343 119.914 -0.446 0.000 2.739 114 V HA 0.651 4.771 4.120 0.000 0.000 0.293 114 V C -1.801 174.124 176.094 -0.282 0.000 1.199 114 V CA 0.165 62.329 62.300 -0.228 0.000 0.931 114 V CB 1.059 32.888 31.823 0.009 0.000 1.052 114 V HN 1.010 nan 8.190 nan 0.000 0.441 115 A N 5.204 127.908 122.820 -0.194 0.000 2.547 115 A HA 1.017 5.337 4.320 0.000 0.000 0.297 115 A C -0.531 177.007 177.584 -0.076 0.000 1.056 115 A CA -0.051 51.897 52.037 -0.149 0.000 0.688 115 A CB 1.944 20.837 19.000 -0.178 0.000 1.282 115 A HN 2.148 nan 8.150 nan 0.000 0.400 116 A N 1.245 123.999 122.820 -0.111 0.000 2.312 116 A HA 0.809 5.129 4.320 0.000 0.000 0.326 116 A C -0.748 176.810 177.584 -0.044 0.000 1.172 116 A CA -0.341 51.733 52.037 0.062 0.000 0.821 116 A CB 0.396 19.529 19.000 0.223 0.000 1.166 116 A HN 0.976 nan 8.150 nan 0.000 0.493 117 H N 0.280 119.509 119.070 0.266 0.000 2.759 117 H HA 0.402 4.958 4.556 0.000 0.000 0.354 117 H C -0.564 174.581 175.328 -0.306 0.000 1.074 117 H CA -0.611 55.471 56.048 0.057 0.000 1.226 117 H CB 1.632 31.391 29.762 -0.005 0.000 1.648 117 H HN 0.658 nan 8.280 nan 0.000 0.529 118 K N 2.789 122.749 120.400 -0.733 0.000 2.292 118 K HA 0.152 4.472 4.320 0.000 0.000 0.290 118 K C 0.075 176.478 176.600 -0.328 0.000 1.083 118 K CA -0.106 55.707 56.287 -0.790 0.000 0.918 118 K CB 0.361 32.179 32.500 -1.138 0.000 1.089 118 K HN 0.461 nan 8.250 nan 0.000 0.473 119 V N 3.014 122.802 119.914 -0.210 0.000 3.406 119 V HA 0.165 4.285 4.120 0.000 0.000 0.263 119 V C 0.934 176.959 176.094 -0.116 0.000 1.172 119 V CA 0.932 63.155 62.300 -0.129 0.000 1.140 119 V CB -0.137 31.630 31.823 -0.093 0.000 0.784 119 V HN 1.041 nan 8.190 nan 0.000 0.467 120 G N -0.440 108.278 108.800 -0.135 0.000 2.343 120 G HA2 0.298 4.258 3.960 0.000 0.000 0.289 120 G HA3 0.298 4.258 3.960 0.000 0.000 0.289 120 G C -1.697 173.146 174.900 -0.096 0.000 1.295 120 G CA -0.739 44.300 45.100 -0.101 0.000 0.869 120 G HN 0.108 nan 8.290 nan 0.000 0.522 121 E N -0.241 119.918 120.200 -0.068 0.000 2.272 121 E HA 0.379 4.729 4.350 0.000 0.000 0.269 121 E C -0.850 175.730 176.600 -0.034 0.000 0.877 121 E CA -0.647 55.719 56.400 -0.056 0.000 0.755 121 E CB 2.716 32.385 29.700 -0.053 0.000 1.192 121 E HN 0.485 nan 8.360 nan 0.000 0.422 122 Q N 3.007 122.792 119.800 -0.025 0.000 2.361 122 Q HA 0.097 4.437 4.340 0.000 0.000 0.250 122 Q C -0.727 175.277 176.000 0.006 0.000 1.023 122 Q CA -0.231 55.568 55.803 -0.007 0.000 0.915 122 Q CB 0.626 29.364 28.738 0.000 0.000 1.238 122 Q HN 0.420 nan 8.270 nan 0.000 0.451 123 Q N 1.901 121.708 119.800 0.012 0.000 2.332 123 Q HA 0.407 4.747 4.340 0.000 0.000 0.263 123 Q C -0.154 175.880 176.000 0.057 0.000 0.979 123 Q CA 0.038 55.859 55.803 0.029 0.000 0.885 123 Q CB 1.246 29.997 28.738 0.021 0.000 1.218 123 Q HN 0.734 nan 8.270 nan 0.000 0.405 124 G N 1.384 110.241 108.800 0.094 0.000 2.605 124 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 124 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 124 G C -1.436 173.562 174.900 0.163 0.000 1.304 124 G CA -0.626 44.560 45.100 0.143 0.000 0.941 124 G HN 0.375 nan 8.290 nan 0.000 0.475 125 R N -0.385 120.191 120.500 0.128 0.000 2.575 125 R HA 0.597 4.937 4.340 0.000 0.000 0.293 125 R C -0.999 175.307 176.300 0.010 0.000 0.983 125 R CA -0.863 55.290 56.100 0.089 0.000 0.887 125 R CB 1.754 32.079 30.300 0.040 0.000 1.184 125 R HN 0.497 nan 8.270 nan 0.000 0.445 126 K N 4.514 124.906 120.400 -0.014 0.000 2.394 126 K HA 0.546 4.866 4.320 0.000 0.000 0.260 126 K C -2.657 173.857 176.600 -0.143 0.000 0.967 126 K CA -2.162 53.989 56.287 -0.227 0.000 0.855 126 K CB 1.573 33.751 32.500 -0.538 0.000 1.101 126 K HN 0.267 nan 8.250 nan 0.000 0.433 127 P HA 0.125 nan 4.420 nan 0.000 0.267 127 P C -0.738 176.507 177.300 -0.091 0.000 1.205 127 P CA -0.158 62.886 63.100 -0.093 0.000 0.765 127 P CB 0.664 32.309 31.700 -0.091 0.000 0.828 128 R N 1.982 122.452 120.500 -0.049 0.000 2.944 128 R HA 0.770 5.110 4.340 0.000 0.000 0.233 128 R C 0.091 176.376 176.300 -0.024 0.000 1.346 128 R CA -1.160 54.920 56.100 -0.033 0.000 1.082 128 R CB 0.486 30.783 30.300 -0.005 0.000 1.434 128 R HN 0.418 nan 8.270 nan 0.000 0.510 129 A N 0.737 123.548 122.820 -0.014 0.000 2.327 129 A HA 0.368 4.688 4.320 0.000 0.000 0.255 129 A C 0.422 178.003 177.584 -0.006 0.000 1.099 129 A CA -0.140 51.891 52.037 -0.010 0.000 0.801 129 A CB 0.010 19.007 19.000 -0.005 0.000 1.062 129 A HN 0.769 nan 8.150 nan 0.000 0.496 130 M N -1.219 118.378 119.600 -0.005 0.000 2.872 130 M HA -0.200 4.280 4.480 0.000 0.000 0.200 130 M C 0.999 177.297 176.300 -0.003 0.000 0.582 130 M CA 1.466 56.765 55.300 -0.003 0.000 0.706 130 M CB -2.819 29.781 32.600 0.001 0.000 2.560 130 M HN 2.466 nan 8.290 nan 0.000 0.476 131 G N 0.410 109.206 108.800 -0.007 0.000 2.143 131 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 131 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 131 G C 0.113 175.010 174.900 -0.005 0.000 0.991 131 G CA 0.767 45.862 45.100 -0.007 0.000 0.689 131 G HN 0.855 nan 8.290 nan 0.000 0.522 132 R N 0.046 120.544 120.500 -0.004 0.000 2.778 132 R HA 0.825 5.165 4.340 0.000 0.000 0.277 132 R C -0.407 175.893 176.300 -0.001 0.000 0.977 132 R CA 0.060 56.160 56.100 0.001 0.000 0.950 132 R CB 1.697 32.001 30.300 0.007 0.000 1.165 132 R HN 0.807 nan 8.270 nan 0.000 0.474 133 A N 1.708 124.531 122.820 0.005 0.000 2.374 133 A HA 0.597 4.917 4.320 0.000 0.000 0.317 133 A C -0.893 176.710 177.584 0.031 0.000 1.094 133 A CA -0.621 51.420 52.037 0.006 0.000 0.765 133 A CB 1.614 20.613 19.000 -0.001 0.000 1.268 133 A HN 0.887 nan 8.150 nan 0.000 0.438 134 S N 0.589 116.322 115.700 0.054 0.000 2.677 134 S HA 0.846 5.316 4.470 0.000 0.000 0.304 134 S C 0.197 174.882 174.600 0.142 0.000 1.108 134 S CA -0.173 58.082 58.200 0.091 0.000 0.944 134 S CB 1.370 64.635 63.200 0.108 0.000 1.127 134 S HN 2.045 nan 8.310 nan 0.000 0.511 135 A N 0.849 123.752 122.820 0.138 0.000 2.466 135 A HA 0.405 4.725 4.320 0.000 0.000 0.238 135 A C -0.355 177.407 177.584 0.297 0.000 1.074 135 A CA -0.287 51.845 52.037 0.158 0.000 0.774 135 A CB -0.118 18.932 19.000 0.082 0.000 1.015 135 A HN 0.963 nan 8.150 nan 0.000 0.498 136 W N 3.459 124.758 121.300 -0.002 0.000 1.504 136 W HA 0.176 4.836 4.660 0.000 0.000 0.313 136 W C -1.180 175.337 176.519 -0.003 0.000 0.936 136 W CA -0.803 56.541 57.345 -0.001 0.000 1.471 136 W CB 0.620 30.081 29.460 0.001 0.000 1.627 136 W HN 0.827 nan 8.180 nan 0.000 0.408 137 N N 1.106 119.780 118.700 -0.043 0.000 2.476 137 N HA 0.422 5.162 4.740 0.000 0.000 0.275 137 N C -0.513 174.933 175.510 -0.106 0.000 1.190 137 N CA -0.159 52.864 53.050 -0.044 0.000 0.977 137 N CB 1.573 40.038 38.487 -0.037 0.000 1.200 137 N HN -0.104 nan 8.380 nan 0.000 0.515 138 S N 0.799 116.464 115.700 -0.059 0.000 2.519 138 S HA 0.516 4.986 4.470 0.000 0.000 0.309 138 S C -2.610 171.955 174.600 -0.059 0.000 1.100 138 S CA -1.074 57.089 58.200 -0.061 0.000 1.059 138 S CB 2.055 65.241 63.200 -0.024 0.000 1.008 138 S HN 0.331 nan 8.310 nan 0.000 0.478 139 P HA 0.238 nan 4.420 nan 0.000 0.271 139 P C -0.961 176.306 177.300 -0.055 0.000 1.218 139 P CA -0.382 62.675 63.100 -0.071 0.000 0.780 139 P CB 0.397 32.065 31.700 -0.053 0.000 0.901 140 Q N 0.946 120.698 119.800 -0.079 0.000 2.341 140 Q HA 0.486 4.826 4.340 0.000 0.000 0.268 140 Q C -1.124 174.825 176.000 -0.084 0.000 1.013 140 Q CA -0.806 54.960 55.803 -0.063 0.000 0.798 140 Q CB 1.819 30.520 28.738 -0.062 0.000 1.253 140 Q HN 0.179 nan 8.270 nan 0.000 0.457 141 V N 1.899 121.792 119.914 -0.035 0.000 2.628 141 V HA 0.410 4.530 4.120 0.000 0.000 0.306 141 V C -0.657 175.435 176.094 -0.003 0.000 1.045 141 V CA -0.796 61.499 62.300 -0.008 0.000 0.905 141 V CB 2.145 34.035 31.823 0.111 0.000 0.997 141 V HN 0.665 nan 8.190 nan 0.000 0.436 142 D N 1.640 122.048 120.400 0.014 0.000 2.248 142 D HA 0.690 5.330 4.640 0.000 0.000 0.246 142 D C -1.080 175.258 176.300 0.063 0.000 1.027 142 D CA -0.022 53.981 54.000 0.005 0.000 0.853 142 D CB 2.208 43.000 40.800 -0.014 0.000 1.243 142 D HN 0.474 nan 8.370 nan 0.000 0.462 143 V N 1.678 121.583 119.914 -0.015 0.000 2.711 143 V HA 0.450 4.570 4.120 0.000 0.000 0.304 143 V C -1.382 174.682 176.094 -0.050 0.000 1.097 143 V CA -0.694 61.595 62.300 -0.019 0.000 0.906 143 V CB 1.764 33.475 31.823 -0.186 0.000 1.015 143 V HN 0.614 nan 8.190 nan 0.000 0.427 144 E N 6.020 126.239 120.200 0.032 0.000 2.214 144 E HA 0.728 5.078 4.350 0.000 0.000 0.274 144 E C -1.289 175.392 176.600 0.136 0.000 0.977 144 E CA -0.957 55.477 56.400 0.057 0.000 0.827 144 E CB 2.633 32.384 29.700 0.084 0.000 1.130 144 E HN 0.587 nan 8.360 nan 0.000 0.394 145 L N 2.726 124.087 121.223 0.231 0.000 2.464 145 L HA 0.516 4.856 4.340 0.000 0.000 0.266 145 L C -1.829 175.168 176.870 0.213 0.000 0.965 145 L CA -0.541 54.407 54.840 0.180 0.000 0.833 145 L CB 1.861 43.977 42.059 0.094 0.000 1.296 145 L HN 0.729 nan 8.230 nan 0.000 0.405 146 I N 5.863 126.533 120.570 0.166 0.000 2.439 146 I HA 0.389 4.559 4.170 0.000 0.000 0.285 146 I C -0.810 175.318 176.117 0.019 0.000 1.021 146 I CA -0.503 60.840 61.300 0.072 0.000 1.091 146 I CB 1.701 39.752 38.000 0.086 0.000 1.242 146 I HN 0.441 nan 8.210 nan 0.000 0.439 147 L N 5.953 127.147 121.223 -0.049 0.000 2.334 147 L HA 0.530 4.870 4.340 0.000 0.000 0.277 147 L C -0.017 176.764 176.870 -0.149 0.000 1.075 147 L CA -0.239 54.550 54.840 -0.086 0.000 0.804 147 L CB 1.537 43.529 42.059 -0.113 0.000 1.174 147 L HN 0.620 nan 8.230 nan 0.000 0.438 148 E N 1.975 122.101 120.200 -0.124 0.000 2.314 148 E HA 0.247 4.597 4.350 0.000 0.000 0.272 148 E C -1.179 175.356 176.600 -0.108 0.000 0.884 148 E CA -0.715 55.606 56.400 -0.131 0.000 0.753 148 E CB 1.852 31.514 29.700 -0.064 0.000 1.213 148 E HN 0.518 nan 8.360 nan 0.000 0.432 149 E N 3.277 123.417 120.200 -0.100 0.000 2.413 149 E HA 0.230 4.580 4.350 0.000 0.000 0.263 149 E C -2.150 174.454 176.600 0.006 0.000 1.015 149 E CA -0.663 55.730 56.400 -0.012 0.000 0.916 149 E CB 0.995 30.746 29.700 0.085 0.000 0.947 149 E HN 0.363 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 63.108 63.100 0.013 0.000 0.800 150 P CB 0.000 31.707 31.700 0.012 0.000 0.726