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 1vqo_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 45.041 45.100 -0.098 0.000 0.502 2 I N -1.847 118.613 120.570 -0.183 0.000 3.078 2 I HA 0.869 5.039 4.170 0.000 0.000 0.318 2 I C -0.115 175.855 176.117 -0.245 0.000 1.016 2 I CA -0.689 60.458 61.300 -0.256 0.000 1.130 2 I CB 1.893 39.633 38.000 -0.433 0.000 1.397 2 I HN 0.373 nan 8.210 nan 0.000 0.570 3 S N 0.564 116.117 115.700 -0.246 0.000 2.570 3 S HA 0.493 4.963 4.470 0.000 0.000 0.286 3 S C -1.128 173.333 174.600 -0.231 0.000 1.099 3 S CA -0.424 57.658 58.200 -0.197 0.000 0.913 3 S CB 1.228 64.383 63.200 -0.074 0.000 1.085 3 S HN 0.464 nan 8.310 nan 0.000 0.480 4 Y N 2.092 122.360 120.300 -0.054 0.000 2.805 4 Y HA -0.048 4.502 4.550 0.000 0.000 0.331 4 Y C 1.953 177.804 175.900 -0.081 0.000 1.241 4 Y CA 0.267 58.336 58.100 -0.052 0.000 1.546 4 Y CB 0.156 38.588 38.460 -0.047 0.000 1.248 4 Y HN 0.778 nan 8.280 nan 0.000 0.559 5 S N 0.544 116.249 115.700 0.008 0.000 2.593 5 S HA 0.245 4.715 4.470 0.000 0.000 0.217 5 S C 0.145 174.692 174.600 -0.088 0.000 0.966 5 S CA -0.193 57.993 58.200 -0.023 0.000 0.914 5 S CB -0.173 63.054 63.200 0.045 0.000 0.776 5 S HN 0.282 nan 8.310 nan 0.000 0.523 6 V N 1.636 121.450 119.914 -0.166 0.000 2.876 6 V HA 0.365 4.485 4.120 0.000 0.000 0.312 6 V C -0.382 175.650 176.094 -0.103 0.000 1.085 6 V CA -1.128 61.053 62.300 -0.198 0.000 0.945 6 V CB 2.116 33.675 31.823 -0.440 0.000 1.017 6 V HN 0.339 nan 8.190 nan 0.000 0.428 7 E N 2.134 122.289 120.200 -0.074 0.000 2.398 7 E HA 0.550 4.900 4.350 0.000 0.000 0.263 7 E C -0.253 176.304 176.600 -0.071 0.000 1.046 7 E CA -0.108 56.258 56.400 -0.056 0.000 0.908 7 E CB 1.149 30.826 29.700 -0.037 0.000 0.963 7 E HN 0.811 nan 8.360 nan 0.000 0.431 8 A N 2.802 125.575 122.820 -0.079 0.000 2.402 8 A HA 0.150 4.470 4.320 0.000 0.000 0.291 8 A C -1.086 176.459 177.584 -0.066 0.000 1.051 8 A CA -0.830 51.153 52.037 -0.090 0.000 0.716 8 A CB 1.272 20.179 19.000 -0.155 0.000 1.223 8 A HN 0.596 nan 8.150 nan 0.000 0.425 9 D N 5.047 125.423 120.400 -0.041 0.000 2.338 9 D HA 0.144 4.784 4.640 0.000 0.000 0.255 9 D C -1.113 175.187 176.300 0.000 0.000 1.237 9 D CA -1.458 52.534 54.000 -0.014 0.000 0.883 9 D CB 1.251 42.051 40.800 0.001 0.000 1.087 9 D HN 0.273 nan 8.370 nan 0.000 0.485 10 P HA -0.151 nan 4.420 nan 0.000 0.218 10 P C 0.512 177.879 177.300 0.112 0.000 1.146 10 P CA 0.844 63.965 63.100 0.034 0.000 0.813 10 P CB 0.513 32.223 31.700 0.017 0.000 0.778 11 D N -0.582 119.879 120.400 0.101 0.000 2.317 11 D HA -0.039 4.601 4.640 0.000 0.000 0.211 11 D C 1.527 178.006 176.300 0.298 0.000 0.966 11 D CA 1.530 55.614 54.000 0.140 0.000 0.876 11 D CB -0.179 40.660 40.800 0.064 0.000 0.927 11 D HN 0.350 nan 8.370 nan 0.000 0.519 12 T N -3.229 111.475 114.554 0.250 0.000 3.275 12 T HA 0.254 4.604 4.350 0.000 0.000 0.298 12 T C 0.254 174.899 174.700 -0.091 0.000 0.988 12 T CA -0.392 61.848 62.100 0.232 0.000 0.936 12 T CB 0.556 69.490 68.868 0.110 0.000 1.159 12 T HN -0.262 nan 8.240 nan 0.000 0.519 13 T N 1.626 116.111 114.554 -0.116 0.000 2.900 13 T HA 0.802 5.152 4.350 0.000 0.000 0.303 13 T C -1.409 173.140 174.700 -0.252 0.000 1.142 13 T CA -0.525 61.417 62.100 -0.264 0.000 1.007 13 T CB 1.874 70.661 68.868 -0.136 0.000 1.156 13 T HN 0.527 nan 8.240 nan 0.000 0.490 14 A N 2.272 124.931 122.820 -0.268 0.000 2.414 14 A HA 0.871 5.191 4.320 0.000 0.000 0.306 14 A C -0.959 176.556 177.584 -0.114 0.000 1.054 14 A CA -0.830 51.120 52.037 -0.145 0.000 0.724 14 A CB 1.345 20.260 19.000 -0.142 0.000 1.267 14 A HN 0.731 nan 8.150 nan 0.000 0.418 15 K N 0.026 120.372 120.400 -0.089 0.000 2.395 15 K HA 0.905 5.225 4.320 0.000 0.000 0.245 15 K C -0.714 175.929 176.600 0.072 0.000 1.017 15 K CA -0.642 55.602 56.287 -0.071 0.000 0.852 15 K CB 2.635 34.903 32.500 -0.387 0.000 1.311 15 K HN 1.174 nan 8.250 nan 0.000 0.452 16 A N 1.174 124.119 122.820 0.207 0.000 2.599 16 A HA 0.705 5.025 4.320 0.000 0.000 0.294 16 A C -1.648 176.046 177.584 0.182 0.000 1.055 16 A CA -0.735 51.405 52.037 0.171 0.000 0.683 16 A CB 1.420 20.470 19.000 0.084 0.000 1.278 16 A HN 0.591 nan 8.150 nan 0.000 0.412 17 M N 1.208 120.853 119.600 0.076 0.000 2.531 17 M HA 0.530 5.010 4.480 0.000 0.000 0.286 17 M C -1.561 174.707 176.300 -0.053 0.000 1.232 17 M CA -0.382 54.904 55.300 -0.024 0.000 0.877 17 M CB 2.345 34.885 32.600 -0.101 0.000 1.726 17 M HN 0.626 nan 8.290 nan 0.000 0.463 18 L N 1.906 123.074 121.223 -0.091 0.000 2.334 18 L HA 0.679 5.019 4.340 0.000 0.000 0.273 18 L C -0.571 176.253 176.870 -0.077 0.000 1.013 18 L CA -1.051 53.734 54.840 -0.093 0.000 0.816 18 L CB 1.665 43.635 42.059 -0.148 0.000 1.278 18 L HN 0.563 nan 8.230 nan 0.000 0.431 19 R N 1.685 122.150 120.500 -0.059 0.000 2.561 19 R HA 0.263 4.603 4.340 0.000 0.000 0.297 19 R C -0.410 175.865 176.300 -0.041 0.000 0.969 19 R CA -0.759 55.309 56.100 -0.053 0.000 0.879 19 R CB 1.644 31.915 30.300 -0.048 0.000 1.178 19 R HN 0.644 nan 8.270 nan 0.000 0.445 20 E N 1.260 121.434 120.200 -0.042 0.000 2.294 20 E HA -0.250 4.100 4.350 0.000 0.000 0.228 20 E C -0.318 176.267 176.600 -0.025 0.000 1.253 20 E CA 0.754 57.133 56.400 -0.036 0.000 0.716 20 E CB -0.417 29.262 29.700 -0.034 0.000 1.184 20 E HN 0.174 nan 8.360 nan 0.000 0.374 21 R N 0.823 121.311 120.500 -0.020 0.000 2.537 21 R HA 0.092 4.432 4.340 0.000 0.000 0.280 21 R C 0.455 176.758 176.300 0.004 0.000 1.058 21 R CA 0.299 56.395 56.100 -0.006 0.000 1.057 21 R CB 0.393 30.691 30.300 -0.004 0.000 0.973 21 R HN 0.310 nan 8.270 nan 0.000 0.438 22 Q N 4.134 123.939 119.800 0.008 0.000 2.571 22 Q HA 0.281 4.621 4.340 0.000 0.000 0.222 22 Q C -0.023 175.989 176.000 0.020 0.000 1.167 22 Q CA 0.002 55.809 55.803 0.006 0.000 0.966 22 Q CB 0.465 29.205 28.738 0.004 0.000 1.274 22 Q HN 0.466 nan 8.270 nan 0.000 0.552 23 M N -1.975 117.641 119.600 0.027 0.000 2.721 23 M HA 0.478 4.958 4.480 0.000 0.000 0.271 23 M C -0.515 175.793 176.300 0.014 0.000 1.259 23 M CA -1.117 54.208 55.300 0.041 0.000 0.835 23 M CB 1.670 34.327 32.600 0.095 0.000 1.689 23 M HN 0.062 nan 8.290 nan 0.000 0.470 24 S N 0.554 116.225 115.700 -0.048 0.000 2.515 24 S HA 0.108 4.578 4.470 0.000 0.000 0.285 24 S C 0.301 174.877 174.600 -0.040 0.000 1.265 24 S CA -0.321 57.764 58.200 -0.193 0.000 1.079 24 S CB -0.036 62.735 63.200 -0.714 0.000 0.877 24 S HN 0.646 nan 8.310 nan 0.000 0.493 25 F N 5.668 125.507 119.950 -0.185 0.000 2.206 25 F HA 0.130 4.657 4.527 0.000 0.000 0.298 25 F C 1.859 177.542 175.800 -0.195 0.000 1.090 25 F CA 1.400 59.318 58.000 -0.136 0.000 1.323 25 F CB -0.384 38.533 39.000 -0.137 0.000 1.028 25 F HN 0.683 nan 8.300 nan 0.000 0.492 26 K N -0.611 119.506 120.400 -0.471 0.000 2.097 26 K HA -0.195 4.125 4.320 0.000 0.000 0.206 26 K C 1.973 178.317 176.600 -0.427 0.000 1.049 26 K CA 1.934 57.782 56.287 -0.731 0.000 0.933 26 K CB -0.565 31.407 32.500 -0.879 0.000 0.717 26 K HN 0.508 nan 8.250 nan 0.000 0.442 27 H N -0.325 118.536 119.070 -0.349 0.000 2.357 27 H HA -0.013 4.543 4.556 0.000 0.000 0.301 27 H C 2.273 177.464 175.328 -0.230 0.000 1.082 27 H CA 0.760 56.643 56.048 -0.276 0.000 1.342 27 H CB 0.263 29.992 29.762 -0.055 0.000 1.389 27 H HN 0.100 nan 8.280 nan 0.000 0.511 28 S N 0.727 116.421 115.700 -0.010 0.000 2.382 28 S HA -0.128 4.342 4.470 0.000 0.000 0.228 28 S C 1.881 176.413 174.600 -0.114 0.000 1.027 28 S CA 1.081 59.319 58.200 0.064 0.000 0.991 28 S CB -0.042 63.331 63.200 0.290 0.000 0.823 28 S HN 0.395 nan 8.310 nan 0.000 0.469 29 K N 1.466 121.681 120.400 -0.309 0.000 2.057 29 K HA -0.029 4.291 4.320 0.000 0.000 0.207 29 K C 2.414 178.864 176.600 -0.250 0.000 1.049 29 K CA 1.237 57.333 56.287 -0.319 0.000 0.931 29 K CB -0.325 31.921 32.500 -0.423 0.000 0.714 29 K HN 0.346 nan 8.250 nan 0.000 0.440 30 A N 1.459 124.115 122.820 -0.273 0.000 1.898 30 A HA -0.123 4.197 4.320 0.000 0.000 0.216 30 A C 2.138 179.609 177.584 -0.189 0.000 1.181 30 A CA 1.219 53.114 52.037 -0.236 0.000 0.620 30 A CB -0.508 18.299 19.000 -0.323 0.000 0.819 30 A HN 0.156 nan 8.150 nan 0.000 0.442 31 I N -0.334 120.080 120.570 -0.261 0.000 2.202 31 I HA -0.236 3.934 4.170 0.000 0.000 0.242 31 I C 2.988 178.881 176.117 -0.372 0.000 1.091 31 I CA 0.930 62.011 61.300 -0.364 0.000 1.368 31 I CB -0.358 37.190 38.000 -0.754 0.000 1.058 31 I HN 0.351 nan 8.210 nan 0.000 0.410 32 A N 1.105 123.726 122.820 -0.332 0.000 1.851 32 A HA -0.290 4.030 4.320 0.000 0.000 0.216 32 A C 2.434 179.938 177.584 -0.132 0.000 1.195 32 A CA 2.167 54.136 52.037 -0.114 0.000 0.622 32 A CB -0.836 18.168 19.000 0.007 0.000 0.831 32 A HN 0.394 nan 8.150 nan 0.000 0.444 33 R N -0.445 119.963 120.500 -0.155 0.000 2.119 33 R HA -0.268 4.072 4.340 0.000 0.000 0.246 33 R C 2.045 178.249 176.300 -0.159 0.000 1.146 33 R CA 2.268 58.275 56.100 -0.155 0.000 0.962 33 R CB -0.306 29.889 30.300 -0.174 0.000 0.863 33 R HN 0.505 nan 8.270 nan 0.000 0.442 34 E N 0.776 120.872 120.200 -0.172 0.000 2.107 34 E HA -0.123 4.227 4.350 0.000 0.000 0.191 34 E C 1.877 178.312 176.600 -0.276 0.000 0.982 34 E CA 1.624 57.895 56.400 -0.215 0.000 0.809 34 E CB -0.165 29.428 29.700 -0.178 0.000 0.756 34 E HN 0.691 nan 8.360 nan 0.000 0.459 35 I N -2.119 118.326 120.570 -0.208 0.000 3.419 35 I HA 0.129 4.299 4.170 0.000 0.000 0.286 35 I C 0.999 177.054 176.117 -0.103 0.000 1.268 35 I CA -0.189 61.010 61.300 -0.168 0.000 1.414 35 I CB -0.182 37.782 38.000 -0.060 0.000 1.074 35 I HN -0.166 nan 8.210 nan 0.000 0.457 36 K N 2.363 122.707 120.400 -0.094 0.000 2.524 36 K HA 0.124 4.444 4.320 0.000 0.000 0.279 36 K C 1.198 177.758 176.600 -0.067 0.000 0.993 36 K CA 1.323 57.570 56.287 -0.067 0.000 1.030 36 K CB 0.202 32.656 32.500 -0.077 0.000 0.891 36 K HN 0.543 nan 8.250 nan 0.000 0.488 37 G N 2.785 111.560 108.800 -0.041 0.000 2.225 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 37 G C -0.050 174.825 174.900 -0.041 0.000 0.988 37 G CA 0.432 45.509 45.100 -0.038 0.000 0.625 37 G HN 0.610 nan 8.290 nan 0.000 0.527 38 K N 0.521 120.892 120.400 -0.049 0.000 2.102 38 K HA 0.530 4.850 4.320 0.000 0.000 0.244 38 K C 0.367 176.957 176.600 -0.017 0.000 1.021 38 K CA -0.147 56.114 56.287 -0.043 0.000 0.913 38 K CB 0.581 33.042 32.500 -0.064 0.000 1.062 38 K HN 0.075 nan 8.250 nan 0.000 0.485 39 T N 0.882 115.432 114.554 -0.007 0.000 2.910 39 T HA 0.123 4.473 4.350 0.000 0.000 0.293 39 T C 1.339 176.050 174.700 0.018 0.000 1.015 39 T CA -0.105 61.998 62.100 0.004 0.000 1.094 39 T CB 1.431 70.304 68.868 0.009 0.000 0.968 39 T HN 0.678 nan 8.240 nan 0.000 0.521 40 A N 3.062 125.896 122.820 0.022 0.000 1.892 40 A HA -0.058 4.262 4.320 0.000 0.000 0.218 40 A C 2.464 180.077 177.584 0.048 0.000 1.188 40 A CA 2.307 54.367 52.037 0.038 0.000 0.631 40 A CB -1.436 17.584 19.000 0.032 0.000 0.822 40 A HN 0.941 nan 8.150 nan 0.000 0.447 41 G N -0.672 108.153 108.800 0.041 0.000 2.442 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 41 G C 1.420 176.352 174.900 0.054 0.000 1.141 41 G CA 1.066 46.193 45.100 0.046 0.000 0.763 41 G HN 0.699 nan 8.290 nan 0.000 0.554 42 E N 0.580 120.808 120.200 0.046 0.000 2.072 42 E HA 0.008 4.358 4.350 0.000 0.000 0.191 42 E C 2.950 179.603 176.600 0.089 0.000 0.985 42 E CA 0.667 57.099 56.400 0.054 0.000 0.801 42 E CB -0.197 29.517 29.700 0.022 0.000 0.750 42 E HN 0.406 nan 8.360 nan 0.000 0.452 43 A N 1.182 124.049 122.820 0.078 0.000 1.883 43 A HA -0.178 4.142 4.320 0.000 0.000 0.217 43 A C 2.553 180.238 177.584 0.167 0.000 1.186 43 A CA 1.440 53.547 52.037 0.118 0.000 0.624 43 A CB -0.866 18.191 19.000 0.094 0.000 0.822 43 A HN 0.118 nan 8.150 nan 0.000 0.444 44 V N 0.795 120.780 119.914 0.119 0.000 2.255 44 V HA -0.280 3.840 4.120 0.000 0.000 0.247 44 V C 2.227 178.377 176.094 0.093 0.000 1.051 44 V CA 2.390 64.751 62.300 0.102 0.000 1.018 44 V CB -0.898 30.971 31.823 0.077 0.000 0.641 44 V HN 0.525 nan 8.190 nan 0.000 0.445 45 D N -1.171 119.285 120.400 0.093 0.000 2.149 45 D HA -0.212 4.428 4.640 0.000 0.000 0.198 45 D C 1.926 178.283 176.300 0.094 0.000 0.990 45 D CA 1.630 55.678 54.000 0.079 0.000 0.839 45 D CB -0.306 40.539 40.800 0.075 0.000 0.948 45 D HN 0.609 nan 8.370 nan 0.000 0.460 46 Y N 1.439 121.749 120.300 0.017 0.000 2.145 46 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 46 Y C 2.185 178.094 175.900 0.015 0.000 1.145 46 Y CA 1.263 59.370 58.100 0.011 0.000 1.148 46 Y CB -0.389 38.071 38.460 -0.001 0.000 0.981 46 Y HN -0.098 nan 8.280 nan 0.000 0.507 47 L N -0.095 121.114 121.223 -0.022 0.000 2.141 47 L HA -0.159 4.181 4.340 0.000 0.000 0.209 47 L C 2.214 179.027 176.870 -0.095 0.000 1.094 47 L CA 1.487 56.268 54.840 -0.099 0.000 0.763 47 L CB -0.519 41.575 42.059 0.057 0.000 0.908 47 L HN 0.289 nan 8.230 nan 0.000 0.437 48 E N 0.360 120.534 120.200 -0.043 0.000 2.152 48 E HA -0.140 4.210 4.350 0.000 0.000 0.192 48 E C 2.271 178.834 176.600 -0.062 0.000 0.983 48 E CA 0.990 57.372 56.400 -0.031 0.000 0.818 48 E CB -0.060 29.639 29.700 -0.001 0.000 0.758 48 E HN 0.478 nan 8.360 nan 0.000 0.467 49 A N 0.898 123.659 122.820 -0.098 0.000 2.014 49 A HA -0.055 4.265 4.320 0.000 0.000 0.218 49 A C 2.402 179.908 177.584 -0.129 0.000 1.163 49 A CA 0.578 52.556 52.037 -0.099 0.000 0.652 49 A CB -0.233 18.716 19.000 -0.085 0.000 0.808 49 A HN 0.073 nan 8.150 nan 0.000 0.449 50 V N 0.314 120.092 119.914 -0.226 0.000 2.307 50 V HA -0.235 3.885 4.120 0.000 0.000 0.245 50 V C 2.375 178.452 176.094 -0.028 0.000 1.045 50 V CA 1.962 64.168 62.300 -0.156 0.000 1.024 50 V CB -0.620 31.026 31.823 -0.296 0.000 0.651 50 V HN 0.581 nan 8.190 nan 0.000 0.449 51 I N -0.053 120.485 120.570 -0.053 0.000 2.361 51 I HA -0.213 3.957 4.170 0.000 0.000 0.251 51 I C 2.468 178.553 176.117 -0.052 0.000 1.133 51 I CA 1.334 62.617 61.300 -0.028 0.000 1.413 51 I CB -0.264 37.727 38.000 -0.015 0.000 1.073 51 I HN 0.311 nan 8.210 nan 0.000 0.424 52 E N 0.710 120.871 120.200 -0.065 0.000 2.358 52 E HA -0.010 4.340 4.350 0.000 0.000 0.195 52 E C 1.492 178.009 176.600 -0.138 0.000 1.010 52 E CA 0.811 57.163 56.400 -0.080 0.000 0.856 52 E CB -0.031 29.633 29.700 -0.060 0.000 0.795 52 E HN 0.451 nan 8.360 nan 0.000 0.504 53 G N 0.383 109.079 108.800 -0.173 0.000 2.141 53 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 53 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 53 G C 0.583 175.335 174.900 -0.247 0.000 0.984 53 G CA 0.450 45.303 45.100 -0.411 0.000 0.660 53 G HN 0.301 nan 8.290 nan 0.000 0.525 54 D N -0.475 119.884 120.400 -0.070 0.000 2.346 54 D HA 0.171 4.811 4.640 0.000 0.000 0.206 54 D C 1.022 177.364 176.300 0.070 0.000 1.001 54 D CA 0.927 54.923 54.000 -0.006 0.000 0.871 54 D CB 0.464 41.252 40.800 -0.019 0.000 0.943 54 D HN 0.464 nan 8.370 nan 0.000 0.518 55 Q N 0.738 120.592 119.800 0.089 0.000 2.290 55 Q HA 0.304 4.644 4.340 0.000 0.000 0.269 55 Q C -2.691 173.333 176.000 0.039 0.000 1.016 55 Q CA -1.963 53.872 55.803 0.053 0.000 0.754 55 Q CB 3.198 31.885 28.738 -0.084 0.000 1.247 55 Q HN -0.084 nan 8.270 nan 0.000 0.451 56 P HA 0.197 nan 4.420 nan 0.000 0.279 56 P C -0.862 176.322 177.300 -0.193 0.000 1.252 56 P CA -0.403 62.443 63.100 -0.423 0.000 0.811 56 P CB 1.306 32.724 31.700 -0.470 0.000 1.035 57 V N 3.754 123.516 119.914 -0.253 0.000 2.370 57 V HA 0.243 4.363 4.120 0.000 0.000 0.279 57 V C -2.123 174.012 176.094 0.068 0.000 1.029 57 V CA -2.124 60.192 62.300 0.027 0.000 0.870 57 V CB 0.972 32.860 31.823 0.108 0.000 0.984 57 V HN 0.517 nan 8.190 nan 0.000 0.451 58 P HA 0.072 nan 4.420 nan 0.000 0.263 58 P C -0.654 176.872 177.300 0.376 0.000 1.195 58 P CA 0.503 63.717 63.100 0.190 0.000 0.762 58 P CB 0.030 31.771 31.700 0.069 0.000 0.799 59 F N 3.509 123.509 119.950 0.084 0.000 2.291 59 F HA 0.233 4.760 4.527 0.000 0.000 0.368 59 F C 1.437 177.326 175.800 0.150 0.000 1.085 59 F CA -0.524 57.520 58.000 0.074 0.000 1.165 59 F CB 0.901 39.964 39.000 0.105 0.000 1.429 59 F HN 0.235 nan 8.300 nan 0.000 0.503 60 K N 1.420 121.762 120.400 -0.096 0.000 2.314 60 K HA -0.046 4.274 4.320 0.000 0.000 0.198 60 K C 1.448 177.913 176.600 -0.226 0.000 1.045 60 K CA 0.448 56.434 56.287 -0.501 0.000 0.988 60 K CB 0.438 32.332 32.500 -1.010 0.000 0.783 60 K HN 0.576 nan 8.250 nan 0.000 0.484 61 Q N -0.207 119.457 119.800 -0.226 0.000 2.580 61 Q HA 0.030 4.370 4.340 0.000 0.000 0.239 61 Q C 0.263 176.045 176.000 -0.365 0.000 0.873 61 Q CA 0.050 55.651 55.803 -0.336 0.000 0.951 61 Q CB 0.782 29.190 28.738 -0.550 0.000 1.172 61 Q HN 0.298 nan 8.270 nan 0.000 0.616 62 H N 2.233 121.258 119.070 -0.074 0.000 2.680 62 H HA 0.139 4.695 4.556 0.000 0.000 0.224 62 H C -0.390 175.001 175.328 0.105 0.000 1.866 62 H CA 0.056 56.079 56.048 -0.041 0.000 1.302 62 H CB -0.151 29.511 29.762 -0.166 0.000 1.709 62 H HN 0.413 nan 8.280 nan 0.000 0.537 63 N N -0.452 118.381 118.700 0.221 0.000 2.234 63 N HA -0.070 4.670 4.740 0.000 0.000 0.227 63 N C -0.041 175.593 175.510 0.207 0.000 1.151 63 N CA -0.384 52.845 53.050 0.297 0.000 0.865 63 N CB 0.091 38.787 38.487 0.349 0.000 1.066 63 N HN 0.056 nan 8.380 nan 0.000 0.515 64 S N -0.592 115.206 115.700 0.164 0.000 2.498 64 S HA 0.447 4.917 4.470 0.000 0.000 0.281 64 S C 1.416 176.081 174.600 0.108 0.000 1.265 64 S CA 0.080 58.350 58.200 0.117 0.000 1.071 64 S CB 0.396 63.652 63.200 0.093 0.000 0.894 64 S HN 0.674 nan 8.310 nan 0.000 0.491 65 G N 1.673 110.520 108.800 0.079 0.000 2.184 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 65 G C 0.092 175.026 174.900 0.056 0.000 0.975 65 G CA 0.018 45.151 45.100 0.055 0.000 0.642 65 G HN 1.155 nan 8.290 nan 0.000 0.536 66 V N 1.614 121.583 119.914 0.092 0.000 2.508 66 V HA 0.548 4.668 4.120 0.000 0.000 0.281 66 V C 1.497 177.623 176.094 0.052 0.000 1.041 66 V CA 0.085 62.430 62.300 0.075 0.000 1.016 66 V CB 1.000 32.897 31.823 0.123 0.000 0.984 66 V HN 0.710 nan 8.190 nan 0.000 0.478 67 G N 3.301 112.104 108.800 0.005 0.000 2.491 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.242 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.242 67 G C -0.160 174.781 174.900 0.068 0.000 1.266 67 G CA -0.342 44.747 45.100 -0.018 0.000 0.844 67 G HN 0.843 nan 8.290 nan 0.000 0.571 68 H N 0.693 119.711 119.070 -0.086 0.000 2.771 68 H HA 0.209 4.765 4.556 0.000 0.000 0.364 68 H C -0.069 175.211 175.328 -0.081 0.000 1.133 68 H CA -0.149 55.836 56.048 -0.105 0.000 1.423 68 H CB 0.909 30.603 29.762 -0.113 0.000 1.425 68 H HN 0.125 nan 8.280 nan 0.000 0.606 69 K N 1.437 121.856 120.400 0.032 0.000 2.463 69 K HA 0.096 4.416 4.320 0.000 0.000 0.255 69 K C 0.701 177.301 176.600 0.000 0.000 0.942 69 K CA -0.369 55.919 56.287 0.002 0.000 0.814 69 K CB 2.066 34.529 32.500 -0.062 0.000 1.122 69 K HN 0.728 nan 8.250 nan 0.000 0.425 70 S N 2.129 117.839 115.700 0.017 0.000 2.382 70 S HA -0.151 4.319 4.470 0.000 0.000 0.228 70 S C 1.288 175.895 174.600 0.012 0.000 1.027 70 S CA 0.958 59.164 58.200 0.011 0.000 0.991 70 S CB -0.089 63.120 63.200 0.016 0.000 0.823 70 S HN 0.548 nan 8.310 nan 0.000 0.469 71 K N 0.939 121.352 120.400 0.023 0.000 2.504 71 K HA 0.162 4.482 4.320 0.000 0.000 0.195 71 K C -0.086 176.532 176.600 0.030 0.000 1.036 71 K CA 0.122 56.428 56.287 0.031 0.000 0.984 71 K CB -0.234 32.295 32.500 0.048 0.000 0.788 71 K HN 0.254 nan 8.250 nan 0.000 0.488 72 V N 2.416 122.341 119.914 0.017 0.000 2.572 72 V HA -0.041 4.079 4.120 0.000 0.000 0.291 72 V C -0.122 176.000 176.094 0.047 0.000 1.039 72 V CA -0.082 62.241 62.300 0.039 0.000 1.055 72 V CB 0.960 32.809 31.823 0.044 0.000 0.969 72 V HN 0.124 nan 8.190 nan 0.000 0.482 73 D N 3.221 123.657 120.400 0.061 0.000 2.193 73 D HA 0.552 5.192 4.640 0.000 0.000 0.244 73 D C 0.895 177.243 176.300 0.081 0.000 1.064 73 D CA 0.852 54.882 54.000 0.051 0.000 0.845 73 D CB 1.287 42.106 40.800 0.031 0.000 1.148 73 D HN 0.815 nan 8.370 nan 0.000 0.464 74 G N 3.362 112.206 108.800 0.074 0.000 2.175 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 74 G C -0.174 174.868 174.900 0.237 0.000 0.979 74 G CA 0.403 45.566 45.100 0.106 0.000 0.663 74 G HN 0.491 nan 8.290 nan 0.000 0.533 75 W N -0.519 120.737 121.300 -0.074 0.000 3.025 75 W HA 0.405 5.065 4.660 0.000 0.000 0.343 75 W C -0.048 176.382 176.519 -0.149 0.000 1.246 75 W CA 0.223 57.509 57.345 -0.099 0.000 1.178 75 W CB 0.852 30.267 29.460 -0.076 0.000 1.463 75 W HN 0.094 nan 8.180 nan 0.000 0.578 76 D N 1.225 121.067 120.400 -0.929 0.000 2.566 76 D HA 0.212 4.852 4.640 0.000 0.000 0.253 76 D C 0.642 176.604 176.300 -0.563 0.000 0.992 76 D CA 0.378 53.858 54.000 -0.867 0.000 0.940 76 D CB -0.683 39.220 40.800 -1.496 0.000 1.095 76 D HN 0.290 nan 8.370 nan 0.000 0.480 77 A N -0.114 122.404 122.820 -0.503 0.000 2.363 77 A HA 0.668 4.988 4.320 0.000 0.000 0.270 77 A C 0.457 178.093 177.584 0.086 0.000 1.121 77 A CA 0.251 52.260 52.037 -0.046 0.000 0.800 77 A CB 0.560 19.624 19.000 0.106 0.000 1.052 77 A HN 0.463 nan 8.150 nan 0.000 0.493 78 G N 0.927 109.647 108.800 -0.133 0.000 2.623 78 G HA2 0.646 4.606 3.960 0.000 0.000 0.290 78 G HA3 0.646 4.606 3.960 0.000 0.000 0.290 78 G C -0.931 173.514 174.900 -0.759 0.000 1.437 78 G CA -0.687 44.189 45.100 -0.373 0.000 0.798 78 G HN 0.819 nan 8.290 nan 0.000 0.488 79 R N -1.679 118.140 120.500 -1.134 0.000 2.909 79 R HA 0.438 4.778 4.340 0.000 0.000 0.262 79 R C -1.474 174.197 176.300 -1.048 0.000 1.095 79 R CA -0.851 54.588 56.100 -1.102 0.000 0.965 79 R CB 1.473 31.092 30.300 -1.134 0.000 1.300 79 R HN 0.504 nan 8.270 nan 0.000 0.442 80 Y N 0.880 121.006 120.300 -0.290 0.000 2.562 80 Y HA 0.262 4.812 4.550 0.000 0.000 0.363 80 Y C -1.975 173.839 175.900 -0.143 0.000 0.991 80 Y CA -1.927 56.063 58.100 -0.183 0.000 1.121 80 Y CB 0.636 39.012 38.460 -0.140 0.000 1.159 80 Y HN 0.167 nan 8.280 nan 0.000 0.651 81 P HA -0.024 nan 4.420 nan 0.000 0.262 81 P C 0.216 177.538 177.300 0.038 0.000 1.455 81 P CA 0.349 63.406 63.100 -0.071 0.000 1.217 81 P CB 0.479 32.048 31.700 -0.218 0.000 1.625 82 E N 2.574 122.812 120.200 0.064 0.000 2.106 82 E HA -0.204 4.146 4.350 0.000 0.000 0.192 82 E C 1.825 178.479 176.600 0.089 0.000 0.984 82 E CA 0.739 57.177 56.400 0.062 0.000 0.806 82 E CB -0.245 29.484 29.700 0.048 0.000 0.750 82 E HN 0.272 nan 8.360 nan 0.000 0.458 83 K N 0.888 121.358 120.400 0.117 0.000 1.985 83 K HA -0.105 4.215 4.320 0.000 0.000 0.210 83 K C 2.283 178.979 176.600 0.160 0.000 1.047 83 K CA 1.393 57.756 56.287 0.126 0.000 0.932 83 K CB -0.333 32.246 32.500 0.131 0.000 0.716 83 K HN 0.204 nan 8.250 nan 0.000 0.439 84 A N 0.468 123.412 122.820 0.208 0.000 1.972 84 A HA -0.116 4.204 4.320 0.000 0.000 0.219 84 A C 2.122 179.907 177.584 0.335 0.000 1.169 84 A CA 1.915 54.123 52.037 0.284 0.000 0.635 84 A CB -0.502 18.677 19.000 0.298 0.000 0.810 84 A HN 0.364 nan 8.150 nan 0.000 0.446 85 S N -0.095 115.714 115.700 0.181 0.000 2.368 85 S HA -0.158 4.312 4.470 0.000 0.000 0.225 85 S C 1.920 176.639 174.600 0.199 0.000 1.030 85 S CA 1.654 59.941 58.200 0.143 0.000 0.999 85 S CB -0.231 62.996 63.200 0.045 0.000 0.844 85 S HN 0.661 nan 8.310 nan 0.000 0.459 86 K N 1.380 121.870 120.400 0.149 0.000 2.147 86 K HA 0.009 4.329 4.320 0.000 0.000 0.205 86 K C 2.318 178.999 176.600 0.133 0.000 1.049 86 K CA 1.116 57.475 56.287 0.120 0.000 0.936 86 K CB -0.279 32.273 32.500 0.085 0.000 0.722 86 K HN 0.339 nan 8.250 nan 0.000 0.446 87 A N 0.663 123.582 122.820 0.165 0.000 1.930 87 A HA -0.104 4.216 4.320 0.000 0.000 0.217 87 A C 1.804 179.421 177.584 0.056 0.000 1.175 87 A CA 1.098 53.193 52.037 0.096 0.000 0.627 87 A CB -0.530 18.523 19.000 0.088 0.000 0.815 87 A HN 0.178 nan 8.150 nan 0.000 0.443 88 F N -0.189 119.792 119.950 0.051 0.000 2.325 88 F HA 0.030 4.557 4.527 0.000 0.000 0.299 88 F C 1.984 177.814 175.800 0.050 0.000 1.090 88 F CA 0.793 58.825 58.000 0.052 0.000 1.392 88 F CB -0.214 38.822 39.000 0.060 0.000 1.053 88 F HN 0.101 nan 8.300 nan 0.000 0.521 89 L N -0.622 120.724 121.223 0.205 0.000 2.109 89 L HA -0.188 4.152 4.340 0.000 0.000 0.207 89 L C 1.978 178.895 176.870 0.079 0.000 1.086 89 L CA 1.013 55.930 54.840 0.129 0.000 0.760 89 L CB -0.518 41.603 42.059 0.103 0.000 0.910 89 L HN 0.006 nan 8.230 nan 0.000 0.437 90 D N -0.027 120.407 120.400 0.057 0.000 2.117 90 D HA -0.183 4.457 4.640 0.000 0.000 0.197 90 D C 2.025 178.332 176.300 0.011 0.000 0.987 90 D CA 1.012 55.028 54.000 0.026 0.000 0.829 90 D CB -0.083 40.723 40.800 0.011 0.000 0.961 90 D HN 0.105 nan 8.370 nan 0.000 0.460 91 L N 0.614 121.828 121.223 -0.016 0.000 1.994 91 L HA -0.116 4.224 4.340 0.000 0.000 0.208 91 L C 2.213 179.093 176.870 0.018 0.000 1.071 91 L CA 1.449 56.269 54.840 -0.035 0.000 0.745 91 L CB -0.623 41.354 42.059 -0.136 0.000 0.892 91 L HN 0.018 nan 8.230 nan 0.000 0.431 92 L N -0.496 120.759 121.223 0.053 0.000 2.083 92 L HA -0.235 4.105 4.340 0.000 0.000 0.209 92 L C 2.600 179.501 176.870 0.052 0.000 1.083 92 L CA 1.760 56.640 54.840 0.067 0.000 0.752 92 L CB -0.666 41.451 42.059 0.096 0.000 0.899 92 L HN 0.492 nan 8.230 nan 0.000 0.433 93 E N 0.615 120.843 120.200 0.048 0.000 2.077 93 E HA -0.294 4.056 4.350 0.000 0.000 0.193 93 E C 1.918 178.539 176.600 0.034 0.000 0.989 93 E CA 1.758 58.182 56.400 0.040 0.000 0.800 93 E CB -0.038 29.683 29.700 0.036 0.000 0.746 93 E HN 0.417 nan 8.360 nan 0.000 0.452 94 N N 0.087 118.804 118.700 0.028 0.000 2.084 94 N HA -0.147 4.593 4.740 0.000 0.000 0.190 94 N C 1.674 177.206 175.510 0.036 0.000 1.030 94 N CA 1.865 54.931 53.050 0.026 0.000 0.849 94 N CB -0.266 38.233 38.487 0.020 0.000 1.012 94 N HN 0.277 nan 8.380 nan 0.000 0.423 95 A N 0.070 122.913 122.820 0.039 0.000 1.845 95 A HA -0.096 4.224 4.320 0.000 0.000 0.215 95 A C 2.390 179.998 177.584 0.040 0.000 1.195 95 A CA 1.836 53.897 52.037 0.039 0.000 0.616 95 A CB -1.096 17.927 19.000 0.038 0.000 0.832 95 A HN 0.178 nan 8.150 nan 0.000 0.443 96 V N 0.094 120.033 119.914 0.042 0.000 2.469 96 V HA -0.190 3.930 4.120 0.000 0.000 0.251 96 V C 2.753 178.887 176.094 0.067 0.000 1.064 96 V CA 1.908 64.238 62.300 0.049 0.000 1.066 96 V CB -1.488 30.364 31.823 0.048 0.000 0.667 96 V HN 0.646 nan 8.190 nan 0.000 0.461 97 G N 0.044 108.880 108.800 0.059 0.000 2.421 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 97 G C 1.375 176.332 174.900 0.095 0.000 1.171 97 G CA 1.058 46.196 45.100 0.065 0.000 0.775 97 G HN 0.613 nan 8.290 nan 0.000 0.543 98 N N 0.962 119.714 118.700 0.086 0.000 2.104 98 N HA -0.087 4.653 4.740 0.000 0.000 0.190 98 N C 2.577 178.197 175.510 0.182 0.000 1.024 98 N CA 0.788 53.910 53.050 0.120 0.000 0.853 98 N CB -0.163 38.375 38.487 0.084 0.000 1.008 98 N HN 0.361 nan 8.380 nan 0.000 0.424 99 A N 1.744 124.653 122.820 0.150 0.000 1.883 99 A HA -0.196 4.124 4.320 0.000 0.000 0.217 99 A C 1.716 179.470 177.584 0.283 0.000 1.186 99 A CA 1.678 53.844 52.037 0.215 0.000 0.624 99 A CB -0.386 18.668 19.000 0.091 0.000 0.822 99 A HN 0.166 nan 8.150 nan 0.000 0.444 100 D N -1.599 118.915 120.400 0.190 0.000 2.178 100 D HA -0.127 4.513 4.640 0.000 0.000 0.202 100 D C 1.646 178.035 176.300 0.148 0.000 0.974 100 D CA 1.589 55.682 54.000 0.155 0.000 0.841 100 D CB -0.469 40.401 40.800 0.116 0.000 0.953 100 D HN 0.712 nan 8.370 nan 0.000 0.478 101 H N 0.790 119.903 119.070 0.071 0.000 2.521 101 H HA 0.044 4.600 4.556 0.000 0.000 0.286 101 H C 1.418 176.767 175.328 0.034 0.000 1.034 101 H CA 1.192 57.267 56.048 0.045 0.000 1.278 101 H CB 0.187 29.975 29.762 0.043 0.000 1.386 101 H HN 0.098 nan 8.280 nan 0.000 0.567 102 Q N -1.221 118.614 119.800 0.058 0.000 2.319 102 Q HA 0.193 4.533 4.340 0.000 0.000 0.202 102 Q C 1.025 176.895 176.000 -0.217 0.000 0.896 102 Q CA 0.348 56.121 55.803 -0.051 0.000 0.942 102 Q CB 1.036 29.866 28.738 0.154 0.000 1.083 102 Q HN 0.659 nan 8.270 nan 0.000 0.510 103 G N 0.183 108.902 108.800 -0.135 0.000 2.176 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 103 G C -0.049 174.753 174.900 -0.162 0.000 0.986 103 G CA -0.463 44.526 45.100 -0.186 0.000 0.643 103 G HN 0.255 nan 8.290 nan 0.000 0.522 104 F N 0.789 120.737 119.950 -0.002 0.000 2.375 104 F HA 0.517 5.044 4.527 0.000 0.000 0.313 104 F C 0.903 176.709 175.800 0.011 0.000 1.176 104 F CA -0.049 57.953 58.000 0.004 0.000 1.142 104 F CB 0.658 39.663 39.000 0.008 0.000 1.275 104 F HN -0.025 nan 8.300 nan 0.000 0.544 105 D N 0.880 121.433 120.400 0.255 0.000 2.564 105 D HA 0.185 4.825 4.640 0.000 0.000 0.226 105 D C 1.213 177.579 176.300 0.110 0.000 1.149 105 D CA -0.007 54.075 54.000 0.136 0.000 0.994 105 D CB 0.316 41.175 40.800 0.099 0.000 1.029 105 D HN 0.587 nan 8.370 nan 0.000 0.517 106 G N 2.571 111.438 108.800 0.112 0.000 2.766 106 G HA2 -0.388 3.572 3.960 0.000 0.000 0.222 106 G HA3 -0.388 3.572 3.960 0.000 0.000 0.222 106 G C 1.231 176.155 174.900 0.040 0.000 1.225 106 G CA 0.921 46.061 45.100 0.068 0.000 0.784 106 G HN 0.572 nan 8.290 nan 0.000 0.631 107 E N 0.625 120.852 120.200 0.045 0.000 2.219 107 E HA -0.080 4.270 4.350 0.000 0.000 0.198 107 E C 2.759 179.376 176.600 0.030 0.000 0.998 107 E CA 0.755 57.177 56.400 0.037 0.000 0.818 107 E CB -0.203 29.521 29.700 0.039 0.000 0.741 107 E HN 0.485 nan 8.360 nan 0.000 0.477 108 A N 0.605 123.443 122.820 0.031 0.000 2.123 108 A HA 0.040 4.360 4.320 0.000 0.000 0.214 108 A C 1.240 178.829 177.584 0.009 0.000 1.152 108 A CA 0.059 52.111 52.037 0.025 0.000 0.728 108 A CB -0.134 18.886 19.000 0.034 0.000 0.814 108 A HN 0.104 nan 8.150 nan 0.000 0.464 109 M N 0.853 120.450 119.600 -0.006 0.000 2.248 109 M HA 0.093 4.573 4.480 0.000 0.000 0.337 109 M C -0.127 176.155 176.300 -0.030 0.000 1.121 109 M CA 0.398 55.672 55.300 -0.043 0.000 1.155 109 M CB 0.662 33.198 32.600 -0.106 0.000 1.514 109 M HN 0.146 nan 8.290 nan 0.000 0.452 110 T N 3.711 118.243 114.554 -0.036 0.000 2.889 110 T HA 0.386 4.736 4.350 0.000 0.000 0.291 110 T C 0.224 174.912 174.700 -0.019 0.000 0.995 110 T CA -0.485 61.602 62.100 -0.022 0.000 1.092 110 T CB 0.301 69.158 68.868 -0.019 0.000 0.954 110 T HN 0.430 nan 8.240 nan 0.000 0.506 111 I N 3.880 124.447 120.570 -0.005 0.000 2.357 111 I HA 0.089 4.259 4.170 0.000 0.000 0.300 111 I C 1.734 177.860 176.117 0.016 0.000 1.159 111 I CA -0.013 61.293 61.300 0.011 0.000 1.339 111 I CB 0.258 38.267 38.000 0.016 0.000 1.458 111 I HN 0.686 nan 8.210 nan 0.000 0.577 112 K N 5.246 125.663 120.400 0.029 0.000 2.031 112 K HA -0.088 4.232 4.320 0.000 0.000 0.205 112 K C 0.666 177.338 176.600 0.120 0.000 1.049 112 K CA 1.177 57.496 56.287 0.052 0.000 0.939 112 K CB 0.295 32.819 32.500 0.039 0.000 0.717 112 K HN 0.547 nan 8.250 nan 0.000 0.438 113 H N -0.675 118.413 119.070 0.029 0.000 2.771 113 H HA 0.381 4.937 4.556 0.000 0.000 0.361 113 H C -2.048 173.331 175.328 0.085 0.000 1.108 113 H CA -0.682 55.400 56.048 0.056 0.000 1.201 113 H CB 2.070 31.876 29.762 0.073 0.000 1.681 113 H HN -0.035 nan 8.280 nan 0.000 0.534 114 V N 3.918 123.559 119.914 -0.456 0.000 2.737 114 V HA 0.698 4.818 4.120 0.000 0.000 0.298 114 V C -1.826 174.098 176.094 -0.282 0.000 1.163 114 V CA 0.181 62.357 62.300 -0.207 0.000 0.925 114 V CB 1.072 32.895 31.823 0.001 0.000 1.037 114 V HN 1.029 nan 8.190 nan 0.000 0.433 115 A N 5.240 127.974 122.820 -0.144 0.000 2.547 115 A HA 1.008 5.328 4.320 0.000 0.000 0.297 115 A C -0.507 177.072 177.584 -0.009 0.000 1.056 115 A CA -0.058 51.916 52.037 -0.105 0.000 0.688 115 A CB 1.879 20.800 19.000 -0.131 0.000 1.282 115 A HN 2.186 nan 8.150 nan 0.000 0.400 116 A N 1.310 124.097 122.820 -0.055 0.000 2.312 116 A HA 0.819 5.139 4.320 0.000 0.000 0.328 116 A C -0.710 176.863 177.584 -0.018 0.000 1.158 116 A CA -0.326 51.776 52.037 0.107 0.000 0.821 116 A CB 0.385 19.529 19.000 0.241 0.000 1.170 116 A HN 0.991 nan 8.150 nan 0.000 0.490 117 H N 0.165 119.382 119.070 0.244 0.000 2.759 117 H HA 0.418 4.974 4.556 0.000 0.000 0.354 117 H C -0.580 174.597 175.328 -0.252 0.000 1.074 117 H CA -0.626 55.463 56.048 0.068 0.000 1.226 117 H CB 1.575 31.336 29.762 -0.002 0.000 1.648 117 H HN 0.672 nan 8.280 nan 0.000 0.529 118 K N 2.548 122.556 120.400 -0.654 0.000 2.316 118 K HA 0.205 4.525 4.320 0.000 0.000 0.289 118 K C -0.092 176.316 176.600 -0.319 0.000 1.070 118 K CA -0.130 55.704 56.287 -0.754 0.000 0.928 118 K CB 0.461 32.264 32.500 -1.162 0.000 1.039 118 K HN 0.452 nan 8.250 nan 0.000 0.480 119 V N 3.208 122.999 119.914 -0.204 0.000 3.650 119 V HA 0.238 4.358 4.120 0.000 0.000 0.271 119 V C 0.777 176.802 176.094 -0.114 0.000 1.281 119 V CA 0.833 63.056 62.300 -0.128 0.000 1.120 119 V CB 0.080 31.847 31.823 -0.094 0.000 0.856 119 V HN 1.057 nan 8.190 nan 0.000 0.443 120 G N -0.271 108.448 108.800 -0.135 0.000 2.333 120 G HA2 0.305 4.265 3.960 0.000 0.000 0.288 120 G HA3 0.305 4.265 3.960 0.000 0.000 0.288 120 G C -1.703 173.138 174.900 -0.098 0.000 1.286 120 G CA -0.692 44.348 45.100 -0.101 0.000 0.865 120 G HN 0.097 nan 8.290 nan 0.000 0.506 121 E N -0.165 119.993 120.200 -0.069 0.000 2.292 121 E HA 0.343 4.693 4.350 0.000 0.000 0.272 121 E C -0.889 175.689 176.600 -0.036 0.000 0.881 121 E CA -0.662 55.703 56.400 -0.058 0.000 0.754 121 E CB 2.736 32.403 29.700 -0.055 0.000 1.201 121 E HN 0.539 nan 8.360 nan 0.000 0.425 122 Q N 3.043 122.827 119.800 -0.028 0.000 2.307 122 Q HA 0.106 4.446 4.340 0.000 0.000 0.259 122 Q C -0.702 175.300 176.000 0.002 0.000 0.998 122 Q CA -0.137 55.660 55.803 -0.010 0.000 0.923 122 Q CB 0.717 29.452 28.738 -0.004 0.000 1.196 122 Q HN 0.426 nan 8.270 nan 0.000 0.416 123 Q N 1.966 121.772 119.800 0.010 0.000 2.327 123 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 123 Q C -0.291 175.742 176.000 0.054 0.000 0.952 123 Q CA 0.008 55.827 55.803 0.027 0.000 0.884 123 Q CB 1.476 30.226 28.738 0.020 0.000 1.224 123 Q HN 0.790 nan 8.270 nan 0.000 0.422 124 G N 1.199 110.053 108.800 0.089 0.000 2.694 124 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 124 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 124 G C -1.568 173.428 174.900 0.159 0.000 1.386 124 G CA -0.580 44.602 45.100 0.136 0.000 0.872 124 G HN 0.366 nan 8.290 nan 0.000 0.475 125 R N -0.562 120.018 120.500 0.132 0.000 2.673 125 R HA 0.666 5.006 4.340 0.000 0.000 0.281 125 R C -1.123 175.186 176.300 0.015 0.000 0.991 125 R CA -0.891 55.266 56.100 0.095 0.000 0.896 125 R CB 1.944 32.269 30.300 0.043 0.000 1.201 125 R HN 0.530 nan 8.270 nan 0.000 0.457 126 K N 3.798 124.186 120.400 -0.020 0.000 2.413 126 K HA 0.579 4.899 4.320 0.000 0.000 0.257 126 K C -2.712 173.797 176.600 -0.152 0.000 0.946 126 K CA -2.166 53.978 56.287 -0.239 0.000 0.823 126 K CB 1.725 33.885 32.500 -0.568 0.000 1.109 126 K HN 0.276 nan 8.250 nan 0.000 0.427 127 P HA 0.198 nan 4.420 nan 0.000 0.268 127 P C -0.834 176.407 177.300 -0.099 0.000 1.205 127 P CA -0.250 62.790 63.100 -0.100 0.000 0.771 127 P CB 0.687 32.330 31.700 -0.095 0.000 0.858 128 R N 1.382 121.849 120.500 -0.055 0.000 2.905 128 R HA 0.741 5.081 4.340 0.000 0.000 0.260 128 R C -0.328 175.957 176.300 -0.026 0.000 1.086 128 R CA -1.163 54.914 56.100 -0.038 0.000 0.978 128 R CB 1.199 31.492 30.300 -0.011 0.000 1.215 128 R HN 0.460 nan 8.270 nan 0.000 0.480 129 A N 1.055 123.865 122.820 -0.017 0.000 2.429 129 A HA 0.309 4.629 4.320 0.000 0.000 0.242 129 A C 0.562 178.142 177.584 -0.007 0.000 1.088 129 A CA 0.047 52.077 52.037 -0.012 0.000 0.784 129 A CB -0.016 18.981 19.000 -0.006 0.000 1.038 129 A HN 0.808 nan 8.150 nan 0.000 0.501 130 M N -1.000 118.597 119.600 -0.006 0.000 2.899 130 M HA -0.194 4.286 4.480 0.000 0.000 0.195 130 M C 0.979 177.276 176.300 -0.004 0.000 0.603 130 M CA 1.515 56.813 55.300 -0.003 0.000 0.712 130 M CB -2.775 29.825 32.600 0.001 0.000 2.569 130 M HN 2.507 nan 8.290 nan 0.000 0.406 131 G N 0.650 109.445 108.800 -0.007 0.000 2.143 131 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 131 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 131 G C 0.074 174.971 174.900 -0.006 0.000 0.991 131 G CA 0.801 45.897 45.100 -0.007 0.000 0.689 131 G HN 0.932 nan 8.290 nan 0.000 0.522 132 R N -0.251 120.246 120.500 -0.005 0.000 2.854 132 R HA 0.858 5.198 4.340 0.000 0.000 0.271 132 R C -0.425 175.873 176.300 -0.003 0.000 0.996 132 R CA -0.076 56.023 56.100 -0.000 0.000 0.961 132 R CB 1.707 32.011 30.300 0.006 0.000 1.182 132 R HN 0.913 nan 8.270 nan 0.000 0.479 133 A N 1.271 124.093 122.820 0.003 0.000 2.401 133 A HA 0.611 4.931 4.320 0.000 0.000 0.310 133 A C -0.935 176.666 177.584 0.028 0.000 1.075 133 A CA -0.613 51.426 52.037 0.003 0.000 0.746 133 A CB 1.751 20.750 19.000 -0.003 0.000 1.277 133 A HN 0.911 nan 8.150 nan 0.000 0.425 134 S N 0.485 116.216 115.700 0.052 0.000 2.671 134 S HA 0.850 5.320 4.470 0.000 0.000 0.299 134 S C 0.155 174.839 174.600 0.140 0.000 1.116 134 S CA -0.163 58.091 58.200 0.089 0.000 0.912 134 S CB 1.343 64.606 63.200 0.106 0.000 1.130 134 S HN 2.091 nan 8.310 nan 0.000 0.501 135 A N 0.881 123.783 122.820 0.137 0.000 2.483 135 A HA 0.431 4.751 4.320 0.000 0.000 0.238 135 A C -0.420 177.335 177.584 0.285 0.000 1.070 135 A CA -0.325 51.805 52.037 0.155 0.000 0.770 135 A CB -0.116 18.933 19.000 0.083 0.000 1.008 135 A HN 0.944 nan 8.150 nan 0.000 0.497 136 W N 3.817 125.117 121.300 -0.001 0.000 1.982 136 W HA 0.204 4.864 4.660 0.000 0.000 0.299 136 W C -1.314 175.203 176.519 -0.003 0.000 1.011 136 W CA -0.761 56.584 57.345 0.000 0.000 1.324 136 W CB 0.781 30.242 29.460 0.002 0.000 1.372 136 W HN 0.821 nan 8.180 nan 0.000 0.323 137 N N 1.244 119.906 118.700 -0.064 0.000 2.477 137 N HA 0.459 5.199 4.740 0.000 0.000 0.284 137 N C -0.607 174.835 175.510 -0.113 0.000 1.182 137 N CA -0.299 52.718 53.050 -0.055 0.000 0.949 137 N CB 1.782 40.245 38.487 -0.039 0.000 1.204 137 N HN -0.082 nan 8.380 nan 0.000 0.526 138 S N 0.900 116.562 115.700 -0.063 0.000 2.473 138 S HA 0.561 5.031 4.470 0.000 0.000 0.307 138 S C -2.572 171.991 174.600 -0.062 0.000 1.094 138 S CA -1.079 57.082 58.200 -0.065 0.000 1.070 138 S CB 2.028 65.210 63.200 -0.030 0.000 1.019 138 S HN 0.341 nan 8.310 nan 0.000 0.480 139 P HA 0.307 nan 4.420 nan 0.000 0.277 139 P C -1.040 176.226 177.300 -0.057 0.000 1.240 139 P CA -0.533 62.525 63.100 -0.071 0.000 0.798 139 P CB 0.443 32.112 31.700 -0.052 0.000 0.979 140 Q N 0.624 120.375 119.800 -0.082 0.000 2.333 140 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 140 Q C -1.227 174.722 176.000 -0.086 0.000 1.007 140 Q CA -0.816 54.947 55.803 -0.066 0.000 0.810 140 Q CB 1.958 30.656 28.738 -0.066 0.000 1.264 140 Q HN 0.165 nan 8.270 nan 0.000 0.452 141 V N 2.323 122.215 119.914 -0.036 0.000 2.540 141 V HA 0.366 4.486 4.120 0.000 0.000 0.302 141 V C -0.772 175.321 176.094 -0.002 0.000 1.035 141 V CA -0.815 61.482 62.300 -0.005 0.000 0.873 141 V CB 2.133 34.019 31.823 0.106 0.000 0.992 141 V HN 0.689 nan 8.190 nan 0.000 0.428 142 D N 1.983 122.391 120.400 0.013 0.000 2.198 142 D HA 0.706 5.346 4.640 0.000 0.000 0.247 142 D C -0.932 175.406 176.300 0.064 0.000 1.010 142 D CA -0.030 53.969 54.000 -0.001 0.000 0.880 142 D CB 2.279 43.059 40.800 -0.034 0.000 1.209 142 D HN 0.429 nan 8.370 nan 0.000 0.451 143 V N 1.170 121.079 119.914 -0.007 0.000 2.777 143 V HA 0.455 4.575 4.120 0.000 0.000 0.306 143 V C -1.600 174.480 176.094 -0.023 0.000 1.112 143 V CA -0.695 61.610 62.300 0.009 0.000 0.917 143 V CB 1.906 33.629 31.823 -0.167 0.000 1.018 143 V HN 0.628 nan 8.190 nan 0.000 0.426 144 E N 5.943 126.182 120.200 0.066 0.000 2.195 144 E HA 0.740 5.090 4.350 0.000 0.000 0.271 144 E C -1.245 175.466 176.600 0.186 0.000 0.923 144 E CA -0.941 55.509 56.400 0.083 0.000 0.790 144 E CB 2.729 32.476 29.700 0.079 0.000 1.155 144 E HN 0.594 nan 8.360 nan 0.000 0.402 145 L N 2.994 124.368 121.223 0.253 0.000 2.436 145 L HA 0.547 4.887 4.340 0.000 0.000 0.268 145 L C -1.824 175.185 176.870 0.232 0.000 0.974 145 L CA -0.543 54.420 54.840 0.205 0.000 0.826 145 L CB 1.704 43.832 42.059 0.115 0.000 1.291 145 L HN 0.728 nan 8.230 nan 0.000 0.406 146 I N 5.952 126.633 120.570 0.186 0.000 2.439 146 I HA 0.385 4.555 4.170 0.000 0.000 0.285 146 I C -0.842 175.290 176.117 0.024 0.000 1.021 146 I CA -0.513 60.838 61.300 0.085 0.000 1.091 146 I CB 1.682 39.740 38.000 0.097 0.000 1.242 146 I HN 0.459 nan 8.210 nan 0.000 0.439 147 L N 6.015 127.212 121.223 -0.044 0.000 2.325 147 L HA 0.554 4.894 4.340 0.000 0.000 0.279 147 L C -0.057 176.717 176.870 -0.160 0.000 1.054 147 L CA -0.311 54.478 54.840 -0.086 0.000 0.804 147 L CB 1.573 43.568 42.059 -0.106 0.000 1.200 147 L HN 0.616 nan 8.230 nan 0.000 0.436 148 E N 1.910 122.026 120.200 -0.141 0.000 2.314 148 E HA 0.251 4.601 4.350 0.000 0.000 0.272 148 E C -1.106 175.409 176.600 -0.141 0.000 0.884 148 E CA -0.725 55.578 56.400 -0.160 0.000 0.753 148 E CB 1.801 31.453 29.700 -0.081 0.000 1.213 148 E HN 0.528 nan 8.360 nan 0.000 0.432 149 E N 3.158 123.269 120.200 -0.149 0.000 2.467 149 E HA 0.032 4.382 4.350 0.000 0.000 0.264 149 E C -2.002 174.589 176.600 -0.015 0.000 1.020 149 E CA -0.938 55.433 56.400 -0.049 0.000 0.945 149 E CB 0.231 29.962 29.700 0.052 0.000 0.942 149 E HN 0.343 nan 8.360 nan 0.000 0.449 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.103 63.100 0.006 0.000 0.800 150 P CB 0.000 31.708 31.700 0.013 0.000 0.726