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 3g4s_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 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 2 I N -2.161 118.295 120.570 -0.190 0.000 2.910 2 I HA 0.894 5.064 4.170 0.000 0.000 0.310 2 I C -0.220 175.742 176.117 -0.258 0.000 1.043 2 I CA -0.915 60.236 61.300 -0.247 0.000 1.053 2 I CB 2.228 39.978 38.000 -0.417 0.000 1.242 2 I HN 0.376 nan 8.210 nan 0.000 0.452 3 S N 1.069 116.633 115.700 -0.228 0.000 2.607 3 S HA 0.532 5.002 4.470 0.000 0.000 0.303 3 S C -1.053 173.436 174.600 -0.185 0.000 1.086 3 S CA -0.423 57.670 58.200 -0.177 0.000 0.995 3 S CB 1.077 64.247 63.200 -0.051 0.000 1.084 3 S HN 0.448 nan 8.310 nan 0.000 0.507 4 Y N 2.064 122.332 120.300 -0.053 0.000 2.729 4 Y HA -0.035 4.515 4.550 0.000 0.000 0.331 4 Y C 2.008 177.885 175.900 -0.038 0.000 1.208 4 Y CA 0.080 58.161 58.100 -0.032 0.000 1.521 4 Y CB 0.108 38.553 38.460 -0.025 0.000 1.233 4 Y HN 0.787 nan 8.280 nan 0.000 0.539 5 S N 0.690 116.456 115.700 0.110 0.000 2.515 5 S HA 0.078 4.548 4.470 0.000 0.000 0.231 5 S C 0.422 175.005 174.600 -0.027 0.000 0.987 5 S CA 0.097 58.331 58.200 0.058 0.000 0.936 5 S CB -0.224 63.060 63.200 0.141 0.000 0.766 5 S HN 0.291 nan 8.310 nan 0.000 0.528 6 V N 1.028 120.892 119.914 -0.084 0.000 3.046 6 V HA 0.457 4.577 4.120 0.000 0.000 0.316 6 V C -0.256 175.794 176.094 -0.074 0.000 1.104 6 V CA -1.127 61.084 62.300 -0.149 0.000 1.006 6 V CB 2.093 33.700 31.823 -0.359 0.000 1.058 6 V HN 0.278 nan 8.190 nan 0.000 0.440 7 E N 0.952 121.108 120.200 -0.074 0.000 2.250 7 E HA 0.797 5.147 4.350 0.000 0.000 0.265 7 E C -0.595 175.956 176.600 -0.081 0.000 1.033 7 E CA -0.574 55.788 56.400 -0.063 0.000 0.888 7 E CB 1.989 31.663 29.700 -0.042 0.000 1.151 7 E HN 0.872 nan 8.360 nan 0.000 0.412 8 A N 1.480 124.250 122.820 -0.084 0.000 2.589 8 A HA 0.314 4.634 4.320 0.000 0.000 0.296 8 A C -1.718 175.830 177.584 -0.060 0.000 1.062 8 A CA -0.781 51.206 52.037 -0.083 0.000 0.686 8 A CB 1.668 20.591 19.000 -0.129 0.000 1.282 8 A HN 0.611 nan 8.150 nan 0.000 0.404 9 D N 2.798 123.178 120.400 -0.034 0.000 2.347 9 D HA 0.455 5.095 4.640 0.000 0.000 0.235 9 D C -1.028 175.279 176.300 0.011 0.000 1.149 9 D CA -1.689 52.306 54.000 -0.008 0.000 0.850 9 D CB 1.322 42.126 40.800 0.007 0.000 1.061 9 D HN 0.194 nan 8.370 nan 0.000 0.487 10 P HA -0.188 nan 4.420 nan 0.000 0.218 10 P C 0.319 177.707 177.300 0.146 0.000 1.146 10 P CA 1.010 64.139 63.100 0.048 0.000 0.820 10 P CB 0.432 32.150 31.700 0.030 0.000 0.778 11 D N -0.551 119.923 120.400 0.124 0.000 2.277 11 D HA -0.047 4.593 4.640 0.000 0.000 0.208 11 D C 1.607 178.067 176.300 0.267 0.000 0.962 11 D CA 1.676 55.761 54.000 0.142 0.000 0.865 11 D CB -0.293 40.539 40.800 0.054 0.000 0.939 11 D HN 0.361 nan 8.370 nan 0.000 0.510 12 T N -3.596 111.113 114.554 0.257 0.000 3.084 12 T HA 0.204 4.554 4.350 0.000 0.000 0.270 12 T C 0.593 175.379 174.700 0.143 0.000 1.008 12 T CA -0.380 61.892 62.100 0.287 0.000 0.900 12 T CB 0.965 69.913 68.868 0.133 0.000 1.084 12 T HN -0.171 nan 8.240 nan 0.000 0.538 13 T N 1.091 115.656 114.554 0.018 0.000 2.864 13 T HA 0.771 5.121 4.350 0.000 0.000 0.289 13 T C -1.926 172.498 174.700 -0.460 0.000 1.082 13 T CA -0.348 61.605 62.100 -0.246 0.000 1.009 13 T CB 1.694 70.480 68.868 -0.137 0.000 1.234 13 T HN 0.486 nan 8.240 nan 0.000 0.526 14 A N 2.452 125.028 122.820 -0.406 0.000 2.456 14 A HA 0.694 5.014 4.320 0.000 0.000 0.288 14 A C -0.935 176.528 177.584 -0.201 0.000 1.042 14 A CA -0.728 51.111 52.037 -0.330 0.000 0.738 14 A CB 1.123 19.864 19.000 -0.431 0.000 1.266 14 A HN 0.704 nan 8.150 nan 0.000 0.407 15 K N 0.666 120.965 120.400 -0.169 0.000 2.123 15 K HA 0.854 5.174 4.320 0.000 0.000 0.248 15 K C -0.234 176.366 176.600 -0.000 0.000 0.969 15 K CA -0.324 55.870 56.287 -0.156 0.000 0.882 15 K CB 2.213 34.468 32.500 -0.409 0.000 1.080 15 K HN 1.033 nan 8.250 nan 0.000 0.441 16 A N 1.949 124.853 122.820 0.140 0.000 2.612 16 A HA 0.738 5.058 4.320 0.000 0.000 0.293 16 A C -1.533 176.170 177.584 0.198 0.000 1.075 16 A CA -0.710 51.412 52.037 0.142 0.000 0.680 16 A CB 1.721 20.759 19.000 0.063 0.000 1.279 16 A HN 0.653 nan 8.150 nan 0.000 0.411 17 M N 1.287 120.932 119.600 0.075 0.000 2.534 17 M HA 0.494 4.974 4.480 0.000 0.000 0.280 17 M C -2.181 174.071 176.300 -0.079 0.000 1.217 17 M CA -0.424 54.853 55.300 -0.038 0.000 0.893 17 M CB 2.096 34.615 32.600 -0.135 0.000 1.730 17 M HN 0.684 nan 8.290 nan 0.000 0.483 18 L N 3.094 124.241 121.223 -0.126 0.000 2.346 18 L HA 0.647 4.987 4.340 0.000 0.000 0.276 18 L C -0.781 176.018 176.870 -0.118 0.000 1.006 18 L CA -0.940 53.823 54.840 -0.128 0.000 0.817 18 L CB 1.657 43.605 42.059 -0.185 0.000 1.272 18 L HN 0.615 nan 8.230 nan 0.000 0.421 19 R N 2.417 122.861 120.500 -0.093 0.000 2.599 19 R HA 0.282 4.622 4.340 0.000 0.000 0.295 19 R C -0.238 176.021 176.300 -0.069 0.000 0.963 19 R CA -0.773 55.276 56.100 -0.086 0.000 0.883 19 R CB 1.460 31.714 30.300 -0.077 0.000 1.171 19 R HN 0.620 nan 8.270 nan 0.000 0.450 20 E N 1.146 121.304 120.200 -0.070 0.000 2.365 20 E HA -0.254 4.096 4.350 0.000 0.000 0.237 20 E C -0.376 176.195 176.600 -0.048 0.000 1.238 20 E CA 0.745 57.109 56.400 -0.060 0.000 0.718 20 E CB -0.429 29.240 29.700 -0.051 0.000 1.218 20 E HN 0.173 nan 8.360 nan 0.000 0.387 21 R N 1.011 121.482 120.500 -0.049 0.000 2.370 21 R HA 0.071 4.411 4.340 0.000 0.000 0.309 21 R C 0.394 176.681 176.300 -0.022 0.000 1.059 21 R CA 0.297 56.378 56.100 -0.033 0.000 0.981 21 R CB 0.414 30.691 30.300 -0.037 0.000 0.972 21 R HN 0.318 nan 8.270 nan 0.000 0.437 22 Q N 4.529 124.321 119.800 -0.014 0.000 2.678 22 Q HA 0.191 4.531 4.340 0.000 0.000 0.222 22 Q C 0.194 176.193 176.000 -0.001 0.000 1.281 22 Q CA 0.127 55.922 55.803 -0.013 0.000 0.994 22 Q CB 0.329 29.061 28.738 -0.011 0.000 1.452 22 Q HN 0.481 nan 8.270 nan 0.000 0.570 23 M N -2.234 117.367 119.600 0.002 0.000 2.948 23 M HA 0.538 5.018 4.480 0.000 0.000 0.278 23 M C -0.656 175.630 176.300 -0.023 0.000 1.293 23 M CA -1.119 54.189 55.300 0.013 0.000 0.777 23 M CB 1.657 34.296 32.600 0.064 0.000 1.713 23 M HN 0.005 nan 8.290 nan 0.000 0.444 24 S N 0.433 116.082 115.700 -0.085 0.000 2.439 24 S HA 0.269 4.739 4.470 0.000 0.000 0.282 24 S C 0.335 174.884 174.600 -0.084 0.000 1.170 24 S CA -0.624 57.439 58.200 -0.228 0.000 1.054 24 S CB -0.001 62.749 63.200 -0.751 0.000 0.956 24 S HN 0.631 nan 8.310 nan 0.000 0.490 25 F N 5.985 125.820 119.950 -0.192 0.000 2.095 25 F HA -0.044 4.483 4.527 0.000 0.000 0.298 25 F C 1.874 177.566 175.800 -0.180 0.000 1.104 25 F CA 1.790 59.706 58.000 -0.140 0.000 1.232 25 F CB -0.399 38.517 39.000 -0.141 0.000 0.987 25 F HN 0.679 nan 8.300 nan 0.000 0.475 26 K N -0.829 119.325 120.400 -0.411 0.000 2.152 26 K HA -0.194 4.126 4.320 0.000 0.000 0.206 26 K C 1.938 178.314 176.600 -0.373 0.000 1.048 26 K CA 1.837 57.743 56.287 -0.636 0.000 0.933 26 K CB -0.497 31.593 32.500 -0.682 0.000 0.721 26 K HN 0.555 nan 8.250 nan 0.000 0.447 27 H N -0.657 118.215 119.070 -0.330 0.000 2.403 27 H HA 0.054 4.610 4.556 0.000 0.000 0.298 27 H C 2.119 177.304 175.328 -0.239 0.000 1.059 27 H CA 0.546 56.410 56.048 -0.306 0.000 1.363 27 H CB 0.334 30.067 29.762 -0.048 0.000 1.410 27 H HN 0.074 nan 8.280 nan 0.000 0.528 28 S N 0.799 116.520 115.700 0.035 0.000 2.442 28 S HA -0.107 4.363 4.470 0.000 0.000 0.236 28 S C 1.785 176.375 174.600 -0.016 0.000 1.007 28 S CA 0.991 59.286 58.200 0.158 0.000 0.965 28 S CB 0.003 63.428 63.200 0.376 0.000 0.773 28 S HN 0.385 nan 8.310 nan 0.000 0.504 29 K N 1.630 121.894 120.400 -0.226 0.000 1.991 29 K HA 0.086 4.406 4.320 0.000 0.000 0.207 29 K C 2.535 178.988 176.600 -0.245 0.000 1.045 29 K CA 1.144 57.267 56.287 -0.273 0.000 0.937 29 K CB -0.399 31.866 32.500 -0.392 0.000 0.720 29 K HN 0.310 nan 8.250 nan 0.000 0.438 30 A N 1.514 124.153 122.820 -0.301 0.000 1.972 30 A HA -0.138 4.182 4.320 0.000 0.000 0.219 30 A C 2.110 179.559 177.584 -0.225 0.000 1.169 30 A CA 1.308 53.173 52.037 -0.286 0.000 0.635 30 A CB -0.644 18.102 19.000 -0.423 0.000 0.810 30 A HN 0.199 nan 8.150 nan 0.000 0.446 31 I N -0.633 119.764 120.570 -0.288 0.000 2.286 31 I HA -0.212 3.958 4.170 0.000 0.000 0.245 31 I C 2.986 178.858 176.117 -0.408 0.000 1.104 31 I CA 0.842 61.919 61.300 -0.372 0.000 1.397 31 I CB -0.401 37.180 38.000 -0.699 0.000 1.072 31 I HN 0.358 nan 8.210 nan 0.000 0.417 32 A N 1.064 123.659 122.820 -0.376 0.000 1.851 32 A HA -0.284 4.036 4.320 0.000 0.000 0.216 32 A C 2.434 179.935 177.584 -0.137 0.000 1.195 32 A CA 2.062 54.010 52.037 -0.148 0.000 0.622 32 A CB -0.811 18.195 19.000 0.011 0.000 0.831 32 A HN 0.337 nan 8.150 nan 0.000 0.444 33 R N -0.638 119.769 120.500 -0.156 0.000 2.103 33 R HA -0.244 4.096 4.340 0.000 0.000 0.242 33 R C 2.098 178.305 176.300 -0.154 0.000 1.142 33 R CA 2.111 58.121 56.100 -0.150 0.000 0.960 33 R CB -0.233 29.964 30.300 -0.172 0.000 0.858 33 R HN 0.535 nan 8.270 nan 0.000 0.439 34 E N 0.675 120.771 120.200 -0.173 0.000 2.107 34 E HA -0.118 4.232 4.350 0.000 0.000 0.191 34 E C 1.742 178.176 176.600 -0.278 0.000 0.982 34 E CA 1.374 57.647 56.400 -0.212 0.000 0.809 34 E CB -0.126 29.469 29.700 -0.175 0.000 0.756 34 E HN 0.660 nan 8.360 nan 0.000 0.459 35 I N -1.989 118.449 120.570 -0.220 0.000 3.684 35 I HA 0.162 4.332 4.170 0.000 0.000 0.304 35 I C 0.747 176.802 176.117 -0.104 0.000 1.278 35 I CA -0.128 61.064 61.300 -0.180 0.000 1.272 35 I CB -0.053 37.897 38.000 -0.083 0.000 1.029 35 I HN -0.195 nan 8.210 nan 0.000 0.458 36 K N 2.123 122.465 120.400 -0.098 0.000 2.379 36 K HA 0.370 4.690 4.320 0.000 0.000 0.284 36 K C 1.119 177.683 176.600 -0.061 0.000 1.044 36 K CA 0.956 57.207 56.287 -0.061 0.000 0.974 36 K CB 0.455 32.918 32.500 -0.062 0.000 0.962 36 K HN 0.465 nan 8.250 nan 0.000 0.474 37 G N 3.365 112.144 108.800 -0.035 0.000 2.279 37 G HA2 -0.252 3.708 3.960 0.000 0.000 0.223 37 G HA3 -0.252 3.708 3.960 0.000 0.000 0.223 37 G C -0.098 174.782 174.900 -0.034 0.000 1.015 37 G CA -0.132 44.949 45.100 -0.032 0.000 0.621 37 G HN 0.575 nan 8.290 nan 0.000 0.506 38 K N 1.139 121.508 120.400 -0.051 0.000 2.138 38 K HA 0.515 4.835 4.320 0.000 0.000 0.251 38 K C 0.365 176.955 176.600 -0.016 0.000 1.015 38 K CA 0.167 56.425 56.287 -0.047 0.000 0.917 38 K CB 0.444 32.892 32.500 -0.087 0.000 1.021 38 K HN 0.136 nan 8.250 nan 0.000 0.485 39 T N 1.129 115.681 114.554 -0.003 0.000 2.910 39 T HA 0.095 4.445 4.350 0.000 0.000 0.293 39 T C 1.381 176.096 174.700 0.024 0.000 1.015 39 T CA -0.239 61.868 62.100 0.013 0.000 1.094 39 T CB 1.466 70.346 68.868 0.019 0.000 0.968 39 T HN 0.680 nan 8.240 nan 0.000 0.521 40 A N 2.601 125.439 122.820 0.030 0.000 1.986 40 A HA -0.036 4.284 4.320 0.000 0.000 0.220 40 A C 2.366 179.982 177.584 0.054 0.000 1.171 40 A CA 2.047 54.110 52.037 0.043 0.000 0.640 40 A CB -1.178 17.843 19.000 0.036 0.000 0.811 40 A HN 0.926 nan 8.150 nan 0.000 0.451 41 G N -1.056 107.773 108.800 0.048 0.000 2.408 41 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 41 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 41 G C 1.409 176.346 174.900 0.060 0.000 1.156 41 G CA 0.760 45.892 45.100 0.053 0.000 0.793 41 G HN 0.625 nan 8.290 nan 0.000 0.535 42 E N 0.391 120.622 120.200 0.052 0.000 2.150 42 E HA 0.043 4.393 4.350 0.000 0.000 0.193 42 E C 2.753 179.406 176.600 0.088 0.000 0.985 42 E CA 0.669 57.103 56.400 0.057 0.000 0.814 42 E CB -0.039 29.677 29.700 0.027 0.000 0.752 42 E HN 0.414 nan 8.360 nan 0.000 0.466 43 A N 0.512 123.378 122.820 0.077 0.000 2.016 43 A HA -0.036 4.284 4.320 0.000 0.000 0.217 43 A C 2.336 180.023 177.584 0.173 0.000 1.162 43 A CA 0.468 52.572 52.037 0.112 0.000 0.662 43 A CB -0.151 18.889 19.000 0.067 0.000 0.812 43 A HN 0.083 nan 8.150 nan 0.000 0.450 44 V N 0.499 120.489 119.914 0.127 0.000 2.244 44 V HA -0.243 3.877 4.120 0.000 0.000 0.244 44 V C 2.103 178.264 176.094 0.111 0.000 1.042 44 V CA 2.506 64.875 62.300 0.114 0.000 1.006 44 V CB -0.785 31.088 31.823 0.084 0.000 0.641 44 V HN 0.554 nan 8.190 nan 0.000 0.446 45 D N -1.411 119.051 120.400 0.104 0.000 2.182 45 D HA -0.225 4.415 4.640 0.000 0.000 0.201 45 D C 1.861 178.224 176.300 0.105 0.000 0.986 45 D CA 1.405 55.458 54.000 0.089 0.000 0.847 45 D CB -0.208 40.639 40.800 0.080 0.000 0.942 45 D HN 0.620 nan 8.370 nan 0.000 0.467 46 Y N 0.946 121.263 120.300 0.027 0.000 2.133 46 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 46 Y C 1.759 177.676 175.900 0.030 0.000 1.134 46 Y CA 1.341 59.455 58.100 0.024 0.000 1.133 46 Y CB -0.328 38.140 38.460 0.012 0.000 0.987 46 Y HN -0.053 nan 8.280 nan 0.000 0.502 47 L N 0.101 121.336 121.223 0.020 0.000 2.141 47 L HA -0.172 4.168 4.340 0.000 0.000 0.209 47 L C 2.252 179.089 176.870 -0.055 0.000 1.094 47 L CA 1.505 56.313 54.840 -0.053 0.000 0.763 47 L CB -0.511 41.601 42.059 0.089 0.000 0.908 47 L HN 0.290 nan 8.230 nan 0.000 0.437 48 E N 0.148 120.340 120.200 -0.013 0.000 2.204 48 E HA -0.160 4.190 4.350 0.000 0.000 0.194 48 E C 2.190 178.767 176.600 -0.039 0.000 0.989 48 E CA 0.992 57.387 56.400 -0.008 0.000 0.824 48 E CB -0.043 29.666 29.700 0.016 0.000 0.756 48 E HN 0.506 nan 8.360 nan 0.000 0.477 49 A N 0.550 123.324 122.820 -0.078 0.000 2.081 49 A HA -0.002 4.318 4.320 0.000 0.000 0.214 49 A C 2.299 179.815 177.584 -0.114 0.000 1.158 49 A CA 0.316 52.300 52.037 -0.089 0.000 0.724 49 A CB 0.066 19.017 19.000 -0.083 0.000 0.826 49 A HN 0.072 nan 8.150 nan 0.000 0.463 50 V N 0.187 119.994 119.914 -0.180 0.000 2.488 50 V HA -0.183 3.937 4.120 0.000 0.000 0.246 50 V C 2.329 178.414 176.094 -0.016 0.000 1.046 50 V CA 1.632 63.865 62.300 -0.111 0.000 1.053 50 V CB -0.618 31.065 31.823 -0.233 0.000 0.679 50 V HN 0.559 nan 8.190 nan 0.000 0.458 51 I N 0.028 120.577 120.570 -0.035 0.000 2.179 51 I HA -0.222 3.948 4.170 0.000 0.000 0.242 51 I C 2.549 178.640 176.117 -0.042 0.000 1.088 51 I CA 1.522 62.814 61.300 -0.014 0.000 1.357 51 I CB -0.270 37.728 38.000 -0.003 0.000 1.051 51 I HN 0.270 nan 8.210 nan 0.000 0.409 52 E N 0.794 120.958 120.200 -0.060 0.000 2.274 52 E HA -0.008 4.342 4.350 0.000 0.000 0.194 52 E C 1.099 177.606 176.600 -0.155 0.000 0.996 52 E CA 0.808 57.158 56.400 -0.084 0.000 0.840 52 E CB -0.124 29.538 29.700 -0.064 0.000 0.772 52 E HN 0.482 nan 8.360 nan 0.000 0.491 53 G N 0.704 109.391 108.800 -0.188 0.000 2.325 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 53 G C 0.172 174.868 174.900 -0.340 0.000 1.108 53 G CA 0.318 45.142 45.100 -0.460 0.000 0.881 53 G HN 0.228 nan 8.290 nan 0.000 0.494 54 D N -0.793 119.552 120.400 -0.092 0.000 2.514 54 D HA 0.128 4.768 4.640 0.000 0.000 0.249 54 D C 1.027 177.385 176.300 0.097 0.000 1.036 54 D CA 0.704 54.696 54.000 -0.014 0.000 0.911 54 D CB 0.476 41.261 40.800 -0.026 0.000 1.145 54 D HN 0.454 nan 8.370 nan 0.000 0.495 55 Q N 1.272 121.125 119.800 0.088 0.000 2.333 55 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 55 Q C -2.590 173.431 176.000 0.035 0.000 1.007 55 Q CA -1.853 53.984 55.803 0.057 0.000 0.810 55 Q CB 3.160 31.861 28.738 -0.063 0.000 1.264 55 Q HN -0.044 nan 8.270 nan 0.000 0.452 56 P HA 0.161 nan 4.420 nan 0.000 0.284 56 P C -0.912 176.333 177.300 -0.091 0.000 1.258 56 P CA -0.424 62.480 63.100 -0.328 0.000 0.824 56 P CB 1.324 32.727 31.700 -0.495 0.000 1.038 57 V N 4.572 124.428 119.914 -0.096 0.000 2.364 57 V HA 0.217 4.337 4.120 0.000 0.000 0.272 57 V C -2.091 174.117 176.094 0.190 0.000 1.036 57 V CA -1.964 60.418 62.300 0.137 0.000 0.880 57 V CB 0.931 32.871 31.823 0.195 0.000 0.991 57 V HN 0.506 nan 8.190 nan 0.000 0.460 58 P HA 0.105 nan 4.420 nan 0.000 0.266 58 P C -0.583 176.906 177.300 0.315 0.000 1.215 58 P CA 0.356 63.587 63.100 0.217 0.000 0.763 58 P CB 0.015 31.773 31.700 0.097 0.000 0.806 59 F N 3.724 123.705 119.950 0.052 0.000 2.351 59 F HA 0.205 4.732 4.527 0.000 0.000 0.362 59 F C 1.532 177.380 175.800 0.080 0.000 1.131 59 F CA -0.364 57.660 58.000 0.040 0.000 1.187 59 F CB 0.671 39.714 39.000 0.070 0.000 1.434 59 F HN 0.276 nan 8.300 nan 0.000 0.553 60 K N 1.444 121.765 120.400 -0.132 0.000 2.099 60 K HA -0.085 4.235 4.320 0.000 0.000 0.203 60 K C 1.763 178.181 176.600 -0.304 0.000 1.047 60 K CA 0.636 56.600 56.287 -0.538 0.000 0.963 60 K CB 0.143 32.105 32.500 -0.896 0.000 0.759 60 K HN 0.555 nan 8.250 nan 0.000 0.451 61 Q N 0.101 119.712 119.800 -0.315 0.000 2.200 61 Q HA -0.027 4.313 4.340 0.000 0.000 0.197 61 Q C 0.132 175.869 176.000 -0.438 0.000 0.953 61 Q CA 0.588 56.143 55.803 -0.414 0.000 0.851 61 Q CB 0.593 28.975 28.738 -0.594 0.000 0.938 61 Q HN 0.334 nan 8.270 nan 0.000 0.488 62 H N 1.596 120.628 119.070 -0.063 0.000 2.638 62 H HA 0.132 4.688 4.556 0.000 0.000 0.242 62 H C -0.446 174.982 175.328 0.166 0.000 1.610 62 H CA -0.086 55.964 56.048 0.003 0.000 1.275 62 H CB 0.034 29.736 29.762 -0.100 0.000 1.583 62 H HN 0.427 nan 8.280 nan 0.000 0.556 63 N N -0.436 118.416 118.700 0.254 0.000 2.170 63 N HA -0.073 4.667 4.740 0.000 0.000 0.222 63 N C 0.058 175.697 175.510 0.214 0.000 1.218 63 N CA -0.374 52.862 53.050 0.310 0.000 0.889 63 N CB 0.145 38.857 38.487 0.374 0.000 1.083 63 N HN 0.112 nan 8.380 nan 0.000 0.520 64 S N -0.327 115.476 115.700 0.172 0.000 2.515 64 S HA 0.452 4.922 4.470 0.000 0.000 0.285 64 S C 1.429 176.089 174.600 0.100 0.000 1.265 64 S CA 0.118 58.390 58.200 0.119 0.000 1.079 64 S CB 0.260 63.520 63.200 0.100 0.000 0.877 64 S HN 0.714 nan 8.310 nan 0.000 0.493 65 G N 1.807 110.648 108.800 0.068 0.000 2.205 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 65 G C 0.107 175.021 174.900 0.024 0.000 0.980 65 G CA -0.052 45.071 45.100 0.038 0.000 0.632 65 G HN 1.193 nan 8.290 nan 0.000 0.533 66 V N 1.806 121.749 119.914 0.048 0.000 2.572 66 V HA 0.542 4.662 4.120 0.000 0.000 0.291 66 V C 1.504 177.598 176.094 -0.000 0.000 1.039 66 V CA 0.134 62.442 62.300 0.014 0.000 1.055 66 V CB 1.006 32.844 31.823 0.024 0.000 0.969 66 V HN 0.743 nan 8.190 nan 0.000 0.482 67 G N 2.968 111.741 108.800 -0.045 0.000 2.527 67 G HA2 0.266 4.226 3.960 0.000 0.000 0.248 67 G HA3 0.266 4.226 3.960 0.000 0.000 0.248 67 G C -0.282 174.628 174.900 0.017 0.000 1.231 67 G CA -0.429 44.625 45.100 -0.076 0.000 0.838 67 G HN 0.853 nan 8.290 nan 0.000 0.570 68 H N 0.761 119.773 119.070 -0.097 0.000 2.652 68 H HA 0.234 4.790 4.556 0.000 0.000 0.349 68 H C -0.070 175.205 175.328 -0.088 0.000 1.099 68 H CA -0.349 55.631 56.048 -0.114 0.000 1.417 68 H CB 1.049 30.738 29.762 -0.121 0.000 1.457 68 H HN 0.082 nan 8.280 nan 0.000 0.568 69 K N 1.421 121.837 120.400 0.027 0.000 2.270 69 K HA 0.096 4.416 4.320 0.000 0.000 0.255 69 K C 0.863 177.467 176.600 0.006 0.000 0.936 69 K CA -0.439 55.849 56.287 0.001 0.000 0.809 69 K CB 2.024 34.480 32.500 -0.074 0.000 1.131 69 K HN 0.737 nan 8.250 nan 0.000 0.427 70 S N 2.060 117.775 115.700 0.025 0.000 2.382 70 S HA -0.131 4.339 4.470 0.000 0.000 0.228 70 S C 1.240 175.853 174.600 0.021 0.000 1.027 70 S CA 0.962 59.173 58.200 0.020 0.000 0.991 70 S CB -0.064 63.151 63.200 0.025 0.000 0.823 70 S HN 0.544 nan 8.310 nan 0.000 0.469 71 K N 1.071 121.491 120.400 0.035 0.000 2.504 71 K HA 0.159 4.479 4.320 0.000 0.000 0.195 71 K C -0.036 176.589 176.600 0.042 0.000 1.036 71 K CA 0.097 56.410 56.287 0.043 0.000 0.984 71 K CB -0.240 32.299 32.500 0.065 0.000 0.788 71 K HN 0.293 nan 8.250 nan 0.000 0.488 72 V N 1.745 121.676 119.914 0.029 0.000 2.775 72 V HA 0.031 4.151 4.120 0.000 0.000 0.299 72 V C 0.224 176.347 176.094 0.049 0.000 1.062 72 V CA -0.161 62.168 62.300 0.048 0.000 1.063 72 V CB 1.276 33.130 31.823 0.052 0.000 0.994 72 V HN 0.132 nan 8.190 nan 0.000 0.483 73 D N 1.941 122.381 120.400 0.067 0.000 2.649 73 D HA 0.477 5.117 4.640 0.000 0.000 0.249 73 D C 0.772 177.123 176.300 0.084 0.000 1.112 73 D CA 0.526 54.559 54.000 0.056 0.000 0.850 73 D CB 1.932 42.755 40.800 0.038 0.000 1.399 73 D HN 0.833 nan 8.370 nan 0.000 0.503 74 G N 3.128 111.976 108.800 0.079 0.000 2.184 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 74 G C -0.021 175.024 174.900 0.242 0.000 0.975 74 G CA 0.470 45.637 45.100 0.111 0.000 0.642 74 G HN 0.511 nan 8.290 nan 0.000 0.536 75 W N -0.287 120.972 121.300 -0.067 0.000 2.988 75 W HA 0.413 5.073 4.660 0.000 0.000 0.355 75 W C -0.084 176.354 176.519 -0.135 0.000 1.233 75 W CA 0.206 57.497 57.345 -0.090 0.000 1.176 75 W CB 0.993 30.412 29.460 -0.068 0.000 1.477 75 W HN 0.068 nan 8.180 nan 0.000 0.582 76 D N 1.152 121.007 120.400 -0.910 0.000 2.652 76 D HA 0.163 4.803 4.640 0.000 0.000 0.261 76 D C 0.621 176.599 176.300 -0.535 0.000 1.024 76 D CA 0.264 53.754 54.000 -0.849 0.000 0.958 76 D CB -0.784 39.190 40.800 -1.378 0.000 1.113 76 D HN 0.262 nan 8.370 nan 0.000 0.471 77 A N 0.049 122.570 122.820 -0.498 0.000 2.388 77 A HA 0.620 4.940 4.320 0.000 0.000 0.257 77 A C 0.488 178.146 177.584 0.124 0.000 1.095 77 A CA 0.397 52.420 52.037 -0.022 0.000 0.791 77 A CB 0.529 19.600 19.000 0.118 0.000 1.029 77 A HN 0.523 nan 8.150 nan 0.000 0.489 78 G N 0.792 109.542 108.800 -0.083 0.000 2.601 78 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 78 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 78 G C -1.026 173.479 174.900 -0.659 0.000 1.456 78 G CA -0.696 44.240 45.100 -0.273 0.000 0.804 78 G HN 0.837 nan 8.290 nan 0.000 0.499 79 R N -1.429 118.458 120.500 -1.022 0.000 2.846 79 R HA 0.551 4.891 4.340 0.000 0.000 0.263 79 R C -1.493 174.273 176.300 -0.890 0.000 1.080 79 R CA -0.901 54.571 56.100 -1.046 0.000 0.961 79 R CB 1.788 31.316 30.300 -1.288 0.000 1.231 79 R HN 0.515 nan 8.270 nan 0.000 0.465 80 Y N 1.088 121.226 120.300 -0.271 0.000 2.863 80 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 80 Y C -1.919 173.916 175.900 -0.108 0.000 1.028 80 Y CA -1.996 56.013 58.100 -0.151 0.000 1.213 80 Y CB 0.929 39.316 38.460 -0.121 0.000 1.120 80 Y HN 0.174 nan 8.280 nan 0.000 0.598 81 P HA 0.113 nan 4.420 nan 0.000 0.266 81 P C 0.198 177.563 177.300 0.109 0.000 1.586 81 P CA -0.191 62.937 63.100 0.046 0.000 1.088 81 P CB 0.915 32.590 31.700 -0.042 0.000 1.584 82 E N 2.768 123.032 120.200 0.106 0.000 2.208 82 E HA -0.186 4.164 4.350 0.000 0.000 0.193 82 E C 1.660 178.327 176.600 0.111 0.000 0.988 82 E CA 0.599 57.054 56.400 0.092 0.000 0.828 82 E CB -0.071 29.667 29.700 0.063 0.000 0.763 82 E HN 0.264 nan 8.360 nan 0.000 0.478 83 K N 0.848 121.331 120.400 0.138 0.000 2.001 83 K HA -0.091 4.229 4.320 0.000 0.000 0.208 83 K C 2.233 178.930 176.600 0.162 0.000 1.048 83 K CA 1.308 57.674 56.287 0.133 0.000 0.932 83 K CB -0.258 32.319 32.500 0.128 0.000 0.715 83 K HN 0.205 nan 8.250 nan 0.000 0.437 84 A N 0.389 123.339 122.820 0.217 0.000 1.969 84 A HA -0.081 4.239 4.320 0.000 0.000 0.218 84 A C 2.094 179.889 177.584 0.351 0.000 1.169 84 A CA 1.738 53.952 52.037 0.294 0.000 0.635 84 A CB -0.398 18.796 19.000 0.322 0.000 0.810 84 A HN 0.335 nan 8.150 nan 0.000 0.445 85 S N -0.170 115.659 115.700 0.215 0.000 2.383 85 S HA -0.123 4.347 4.470 0.000 0.000 0.227 85 S C 1.880 176.597 174.600 0.196 0.000 1.026 85 S CA 1.550 59.853 58.200 0.172 0.000 0.981 85 S CB -0.180 63.069 63.200 0.080 0.000 0.818 85 S HN 0.638 nan 8.310 nan 0.000 0.472 86 K N 1.127 121.619 120.400 0.153 0.000 2.217 86 K HA 0.106 4.426 4.320 0.000 0.000 0.202 86 K C 2.208 178.881 176.600 0.121 0.000 1.051 86 K CA 0.931 57.288 56.287 0.117 0.000 0.952 86 K CB -0.165 32.386 32.500 0.085 0.000 0.736 86 K HN 0.323 nan 8.250 nan 0.000 0.453 87 A N 0.331 123.242 122.820 0.152 0.000 1.930 87 A HA -0.033 4.287 4.320 0.000 0.000 0.215 87 A C 1.757 179.378 177.584 0.062 0.000 1.176 87 A CA 0.792 52.882 52.037 0.089 0.000 0.632 87 A CB -0.436 18.611 19.000 0.078 0.000 0.819 87 A HN 0.162 nan 8.150 nan 0.000 0.445 88 F N 0.022 120.003 119.950 0.052 0.000 2.293 88 F HA -0.009 4.518 4.527 0.000 0.000 0.300 88 F C 1.987 177.817 175.800 0.051 0.000 1.086 88 F CA 0.964 58.996 58.000 0.053 0.000 1.375 88 F CB -0.127 38.912 39.000 0.066 0.000 1.045 88 F HN 0.109 nan 8.300 nan 0.000 0.516 89 L N -0.597 120.754 121.223 0.214 0.000 2.156 89 L HA -0.194 4.146 4.340 0.000 0.000 0.208 89 L C 1.831 178.750 176.870 0.082 0.000 1.095 89 L CA 1.016 55.939 54.840 0.137 0.000 0.770 89 L CB -0.465 41.661 42.059 0.111 0.000 0.914 89 L HN -0.002 nan 8.230 nan 0.000 0.439 90 D N -0.276 120.158 120.400 0.057 0.000 2.219 90 D HA -0.154 4.486 4.640 0.000 0.000 0.205 90 D C 1.974 178.278 176.300 0.006 0.000 0.970 90 D CA 0.846 54.861 54.000 0.024 0.000 0.851 90 D CB 0.111 40.916 40.800 0.008 0.000 0.943 90 D HN 0.147 nan 8.370 nan 0.000 0.488 91 L N 0.146 121.363 121.223 -0.011 0.000 2.109 91 L HA 0.012 4.352 4.340 0.000 0.000 0.207 91 L C 1.909 178.789 176.870 0.018 0.000 1.086 91 L CA 1.272 56.093 54.840 -0.033 0.000 0.760 91 L CB -0.277 41.706 42.059 -0.127 0.000 0.910 91 L HN -0.027 nan 8.230 nan 0.000 0.437 92 L N -0.745 120.511 121.223 0.056 0.000 2.313 92 L HA -0.073 4.267 4.340 0.000 0.000 0.214 92 L C 2.390 179.290 176.870 0.049 0.000 1.119 92 L CA 0.943 55.823 54.840 0.066 0.000 0.809 92 L CB -0.376 41.742 42.059 0.099 0.000 0.933 92 L HN 0.424 nan 8.230 nan 0.000 0.449 93 E N 0.665 120.891 120.200 0.043 0.000 2.122 93 E HA -0.213 4.137 4.350 0.000 0.000 0.190 93 E C 1.865 178.480 176.600 0.025 0.000 0.977 93 E CA 0.943 57.364 56.400 0.035 0.000 0.820 93 E CB 0.169 29.889 29.700 0.033 0.000 0.770 93 E HN 0.398 nan 8.360 nan 0.000 0.462 94 N N -0.163 118.548 118.700 0.018 0.000 2.270 94 N HA -0.093 4.647 4.740 0.000 0.000 0.181 94 N C 1.556 177.074 175.510 0.014 0.000 1.016 94 N CA 1.212 54.269 53.050 0.011 0.000 0.870 94 N CB -0.003 38.486 38.487 0.004 0.000 0.979 94 N HN 0.222 nan 8.380 nan 0.000 0.431 95 A N -0.194 122.636 122.820 0.017 0.000 1.872 95 A HA -0.018 4.302 4.320 0.000 0.000 0.214 95 A C 2.280 179.867 177.584 0.005 0.000 1.187 95 A CA 1.219 53.261 52.037 0.008 0.000 0.614 95 A CB -0.768 18.240 19.000 0.012 0.000 0.826 95 A HN 0.168 nan 8.150 nan 0.000 0.442 96 V N 0.015 119.941 119.914 0.021 0.000 2.358 96 V HA -0.149 3.971 4.120 0.000 0.000 0.246 96 V C 2.777 178.901 176.094 0.049 0.000 1.047 96 V CA 1.881 64.201 62.300 0.034 0.000 1.035 96 V CB -1.328 30.520 31.823 0.042 0.000 0.658 96 V HN 0.610 nan 8.190 nan 0.000 0.452 97 G N -0.369 108.455 108.800 0.041 0.000 2.422 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 97 G C 1.366 176.300 174.900 0.058 0.000 1.140 97 G CA 0.996 46.122 45.100 0.044 0.000 0.775 97 G HN 0.621 nan 8.290 nan 0.000 0.545 98 N N 0.143 118.872 118.700 0.047 0.000 2.416 98 N HA 0.163 4.903 4.740 0.000 0.000 0.177 98 N C 2.387 177.961 175.510 0.107 0.000 1.036 98 N CA 0.453 53.540 53.050 0.062 0.000 0.901 98 N CB 0.063 38.564 38.487 0.023 0.000 0.976 98 N HN 0.340 nan 8.380 nan 0.000 0.444 99 A N 1.013 123.881 122.820 0.080 0.000 1.903 99 A HA -0.055 4.265 4.320 0.000 0.000 0.213 99 A C 1.521 179.274 177.584 0.281 0.000 1.185 99 A CA 1.077 53.181 52.037 0.113 0.000 0.628 99 A CB -0.056 18.937 19.000 -0.013 0.000 0.830 99 A HN 0.064 nan 8.150 nan 0.000 0.446 100 D N -1.176 119.341 120.400 0.195 0.000 2.264 100 D HA -0.106 4.534 4.640 0.000 0.000 0.208 100 D C 1.504 177.911 176.300 0.179 0.000 0.966 100 D CA 1.208 55.312 54.000 0.175 0.000 0.864 100 D CB -0.327 40.548 40.800 0.125 0.000 0.933 100 D HN 0.644 nan 8.370 nan 0.000 0.499 101 H N 0.589 119.716 119.070 0.095 0.000 2.502 101 H HA 0.100 4.656 4.556 0.000 0.000 0.283 101 H C 1.356 176.732 175.328 0.080 0.000 1.015 101 H CA 1.133 57.224 56.048 0.071 0.000 1.298 101 H CB 0.288 30.084 29.762 0.057 0.000 1.411 101 H HN 0.088 nan 8.280 nan 0.000 0.556 102 Q N -1.218 118.675 119.800 0.156 0.000 2.319 102 Q HA 0.198 4.538 4.340 0.000 0.000 0.202 102 Q C 0.868 176.850 176.000 -0.030 0.000 0.896 102 Q CA 0.333 56.201 55.803 0.107 0.000 0.942 102 Q CB 1.114 30.058 28.738 0.343 0.000 1.083 102 Q HN 0.639 nan 8.270 nan 0.000 0.510 103 G N 0.404 109.205 108.800 0.002 0.000 2.176 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 103 G C -0.086 174.755 174.900 -0.099 0.000 0.986 103 G CA -0.443 44.604 45.100 -0.089 0.000 0.643 103 G HN 0.241 nan 8.290 nan 0.000 0.522 104 F N 0.912 120.865 119.950 0.006 0.000 2.403 104 F HA 0.503 5.030 4.527 0.000 0.000 0.320 104 F C 0.852 176.661 175.800 0.015 0.000 1.176 104 F CA -0.083 57.923 58.000 0.010 0.000 1.206 104 F CB 0.647 39.655 39.000 0.014 0.000 1.235 104 F HN -0.047 nan 8.300 nan 0.000 0.565 105 D N 1.080 121.628 120.400 0.245 0.000 2.479 105 D HA 0.197 4.837 4.640 0.000 0.000 0.218 105 D C 1.143 177.522 176.300 0.132 0.000 1.131 105 D CA 0.019 54.104 54.000 0.140 0.000 0.916 105 D CB 0.823 41.681 40.800 0.097 0.000 1.022 105 D HN 0.609 nan 8.370 nan 0.000 0.515 106 G N 2.888 111.758 108.800 0.115 0.000 2.529 106 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 106 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 106 G C 1.059 175.991 174.900 0.053 0.000 1.177 106 G CA 0.523 45.667 45.100 0.073 0.000 0.773 106 G HN 0.547 nan 8.290 nan 0.000 0.573 107 E N 0.482 120.715 120.200 0.055 0.000 2.516 107 E HA 0.267 4.617 4.350 0.000 0.000 0.199 107 E C 1.804 178.432 176.600 0.046 0.000 1.069 107 E CA 0.275 56.704 56.400 0.048 0.000 0.876 107 E CB 0.092 29.820 29.700 0.046 0.000 0.843 107 E HN 0.446 nan 8.360 nan 0.000 0.530 108 A N 0.289 123.139 122.820 0.051 0.000 2.571 108 A HA 0.281 4.601 4.320 0.000 0.000 0.274 108 A C 0.364 177.976 177.584 0.048 0.000 1.196 108 A CA -0.340 51.726 52.037 0.049 0.000 0.957 108 A CB 0.292 19.324 19.000 0.054 0.000 1.150 108 A HN 0.054 nan 8.150 nan 0.000 0.539 109 M N 1.594 121.217 119.600 0.039 0.000 2.363 109 M HA 0.303 4.783 4.480 0.000 0.000 0.343 109 M C -0.281 176.025 176.300 0.011 0.000 1.165 109 M CA -0.336 54.977 55.300 0.022 0.000 1.046 109 M CB 1.769 34.361 32.600 -0.012 0.000 1.648 109 M HN 0.274 nan 8.290 nan 0.000 0.452 110 T N 1.658 116.217 114.554 0.009 0.000 2.913 110 T HA 0.428 4.778 4.350 0.000 0.000 0.297 110 T C 0.233 174.936 174.700 0.006 0.000 1.029 110 T CA -0.545 61.559 62.100 0.008 0.000 1.104 110 T CB 0.535 69.408 68.868 0.009 0.000 0.964 110 T HN 0.482 nan 8.240 nan 0.000 0.532 111 I N 2.857 123.435 120.570 0.013 0.000 2.329 111 I HA 0.134 4.304 4.170 0.000 0.000 0.295 111 I C 1.640 177.780 176.117 0.038 0.000 1.109 111 I CA -0.232 61.084 61.300 0.027 0.000 1.297 111 I CB 0.580 38.598 38.000 0.029 0.000 1.433 111 I HN 0.784 nan 8.210 nan 0.000 0.509 112 K N 5.257 125.689 120.400 0.053 0.000 2.103 112 K HA -0.018 4.302 4.320 0.000 0.000 0.204 112 K C 0.570 177.270 176.600 0.166 0.000 1.052 112 K CA 1.088 57.421 56.287 0.076 0.000 0.945 112 K CB 0.344 32.875 32.500 0.052 0.000 0.722 112 K HN 0.565 nan 8.250 nan 0.000 0.443 113 H N -1.123 117.968 119.070 0.034 0.000 2.894 113 H HA 0.372 4.928 4.556 0.000 0.000 0.367 113 H C -2.082 173.299 175.328 0.089 0.000 1.144 113 H CA -0.777 55.307 56.048 0.061 0.000 1.180 113 H CB 2.334 32.143 29.762 0.078 0.000 1.758 113 H HN -0.074 nan 8.280 nan 0.000 0.541 114 V N 3.355 123.082 119.914 -0.313 0.000 2.719 114 V HA 0.625 4.745 4.120 0.000 0.000 0.289 114 V C -1.837 174.117 176.094 -0.233 0.000 1.167 114 V CA 0.047 62.266 62.300 -0.134 0.000 0.929 114 V CB 0.964 32.819 31.823 0.053 0.000 1.050 114 V HN 0.931 nan 8.190 nan 0.000 0.448 115 A N 5.350 128.089 122.820 -0.136 0.000 2.455 115 A HA 1.014 5.334 4.320 0.000 0.000 0.300 115 A C -0.395 177.255 177.584 0.109 0.000 1.040 115 A CA -0.060 51.939 52.037 -0.064 0.000 0.697 115 A CB 1.973 20.918 19.000 -0.091 0.000 1.265 115 A HN 2.141 nan 8.150 nan 0.000 0.407 116 A N 1.660 124.521 122.820 0.068 0.000 2.305 116 A HA 0.771 5.091 4.320 0.000 0.000 0.322 116 A C -0.761 176.917 177.584 0.158 0.000 1.187 116 A CA -0.326 51.846 52.037 0.224 0.000 0.825 116 A CB 0.282 19.459 19.000 0.296 0.000 1.164 116 A HN 0.937 nan 8.150 nan 0.000 0.498 117 H N 0.478 119.670 119.070 0.204 0.000 2.600 117 H HA 0.422 4.978 4.556 0.000 0.000 0.357 117 H C -0.508 174.623 175.328 -0.328 0.000 1.106 117 H CA -0.610 55.451 56.048 0.022 0.000 1.193 117 H CB 1.640 31.383 29.762 -0.032 0.000 1.594 117 H HN 0.635 nan 8.280 nan 0.000 0.526 118 K N 2.857 122.835 120.400 -0.704 0.000 2.250 118 K HA 0.230 4.550 4.320 0.000 0.000 0.285 118 K C -0.667 175.709 176.600 -0.372 0.000 1.097 118 K CA -0.296 55.468 56.287 -0.871 0.000 0.913 118 K CB 0.216 31.932 32.500 -1.307 0.000 1.179 118 K HN 0.403 nan 8.250 nan 0.000 0.462 119 V N 4.792 124.561 119.914 -0.241 0.000 2.056 119 V HA 0.207 4.327 4.120 0.000 0.000 0.267 119 V C 0.755 176.767 176.094 -0.137 0.000 1.535 119 V CA 0.321 62.531 62.300 -0.150 0.000 1.475 119 V CB -0.786 30.968 31.823 -0.115 0.000 1.441 119 V HN 1.116 nan 8.190 nan 0.000 0.500 120 G N 3.292 112.002 108.800 -0.149 0.000 2.750 120 G HA2 -0.177 3.783 3.960 0.000 0.000 0.228 120 G HA3 -0.177 3.783 3.960 0.000 0.000 0.228 120 G C -0.512 174.320 174.900 -0.113 0.000 1.367 120 G CA -0.336 44.695 45.100 -0.115 0.000 0.871 120 G HN 0.564 nan 8.290 nan 0.000 0.560 121 E N -0.726 119.426 120.200 -0.079 0.000 2.336 121 E HA 0.540 4.890 4.350 0.000 0.000 0.267 121 E C -0.311 176.263 176.600 -0.044 0.000 0.906 121 E CA -0.748 55.612 56.400 -0.066 0.000 0.781 121 E CB 2.025 31.692 29.700 -0.056 0.000 1.261 121 E HN 0.589 nan 8.360 nan 0.000 0.436 122 Q N 1.964 121.744 119.800 -0.034 0.000 2.340 122 Q HA 0.168 4.508 4.340 0.000 0.000 0.259 122 Q C -0.918 175.082 176.000 -0.001 0.000 0.964 122 Q CA -0.389 55.405 55.803 -0.016 0.000 0.900 122 Q CB 0.972 29.703 28.738 -0.012 0.000 1.228 122 Q HN 0.437 nan 8.270 nan 0.000 0.449 123 Q N 1.398 121.202 119.800 0.007 0.000 2.373 123 Q HA 0.532 4.872 4.340 0.000 0.000 0.255 123 Q C -0.179 175.852 176.000 0.052 0.000 0.980 123 Q CA 0.121 55.939 55.803 0.026 0.000 0.882 123 Q CB 1.354 30.104 28.738 0.021 0.000 1.249 123 Q HN 0.796 nan 8.270 nan 0.000 0.438 124 G N 0.669 109.520 108.800 0.085 0.000 2.727 124 G HA2 0.700 4.660 3.960 0.000 0.000 0.289 124 G HA3 0.700 4.660 3.960 0.000 0.000 0.289 124 G C -1.674 173.310 174.900 0.140 0.000 1.418 124 G CA -0.642 44.533 45.100 0.125 0.000 0.818 124 G HN 0.405 nan 8.290 nan 0.000 0.486 125 R N -0.730 119.846 120.500 0.127 0.000 2.535 125 R HA 0.585 4.925 4.340 0.000 0.000 0.274 125 R C -1.363 174.936 176.300 -0.001 0.000 1.090 125 R CA -0.767 55.385 56.100 0.087 0.000 0.930 125 R CB 1.942 32.265 30.300 0.039 0.000 1.223 125 R HN 0.548 nan 8.270 nan 0.000 0.441 126 K N 4.066 124.442 120.400 -0.040 0.000 2.358 126 K HA 0.560 4.880 4.320 0.000 0.000 0.260 126 K C -2.658 173.845 176.600 -0.162 0.000 0.956 126 K CA -2.280 53.850 56.287 -0.263 0.000 0.834 126 K CB 1.692 33.833 32.500 -0.598 0.000 1.102 126 K HN 0.248 nan 8.250 nan 0.000 0.431 127 P HA 0.184 nan 4.420 nan 0.000 0.275 127 P C -0.774 176.464 177.300 -0.103 0.000 1.276 127 P CA -0.195 62.843 63.100 -0.102 0.000 0.782 127 P CB 0.630 32.274 31.700 -0.094 0.000 0.851 128 R N 2.417 122.878 120.500 -0.064 0.000 2.606 128 R HA 0.705 5.045 4.340 0.000 0.000 0.249 128 R C 0.537 176.819 176.300 -0.031 0.000 1.127 128 R CA -0.964 55.109 56.100 -0.045 0.000 1.133 128 R CB 0.444 30.736 30.300 -0.013 0.000 1.243 128 R HN 0.345 nan 8.270 nan 0.000 0.558 129 A N 0.804 123.612 122.820 -0.020 0.000 2.387 129 A HA 0.218 4.538 4.320 0.000 0.000 0.251 129 A C 0.641 178.220 177.584 -0.009 0.000 1.113 129 A CA -0.119 51.909 52.037 -0.014 0.000 0.794 129 A CB -0.027 18.968 19.000 -0.008 0.000 1.069 129 A HN 0.809 nan 8.150 nan 0.000 0.506 130 M N -1.465 118.131 119.600 -0.007 0.000 2.818 130 M HA -0.206 4.274 4.480 0.000 0.000 0.194 130 M C 0.967 177.264 176.300 -0.005 0.000 0.586 130 M CA 1.536 56.833 55.300 -0.005 0.000 0.664 130 M CB -2.837 29.762 32.600 -0.000 0.000 2.418 130 M HN 2.459 nan 8.290 nan 0.000 0.517 131 G N 0.480 109.275 108.800 -0.009 0.000 2.182 131 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 131 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 131 G C 0.053 174.949 174.900 -0.007 0.000 1.042 131 G CA 0.641 45.736 45.100 -0.009 0.000 0.775 131 G HN 0.765 nan 8.290 nan 0.000 0.501 132 R N -0.184 120.312 120.500 -0.007 0.000 2.854 132 R HA 0.836 5.176 4.340 0.000 0.000 0.271 132 R C -0.660 175.637 176.300 -0.006 0.000 0.996 132 R CA -0.053 56.046 56.100 -0.002 0.000 0.961 132 R CB 1.801 32.103 30.300 0.004 0.000 1.182 132 R HN 0.913 nan 8.270 nan 0.000 0.479 133 A N 1.587 124.408 122.820 0.001 0.000 2.398 133 A HA 0.507 4.827 4.320 0.000 0.000 0.301 133 A C -1.090 176.509 177.584 0.025 0.000 1.041 133 A CA -0.626 51.412 52.037 0.002 0.000 0.711 133 A CB 1.596 20.593 19.000 -0.005 0.000 1.240 133 A HN 0.792 nan 8.150 nan 0.000 0.420 134 S N 1.288 117.015 115.700 0.045 0.000 2.568 134 S HA 0.824 5.294 4.470 0.000 0.000 0.302 134 S C 0.235 174.915 174.600 0.133 0.000 1.082 134 S CA -0.116 58.133 58.200 0.083 0.000 1.009 134 S CB 1.615 64.874 63.200 0.098 0.000 1.069 134 S HN 2.102 nan 8.310 nan 0.000 0.500 135 A N 2.127 125.025 122.820 0.130 0.000 2.531 135 A HA 0.316 4.636 4.320 0.000 0.000 0.236 135 A C -0.287 177.463 177.584 0.278 0.000 1.062 135 A CA -0.261 51.870 52.037 0.156 0.000 0.760 135 A CB -0.144 18.911 19.000 0.091 0.000 0.995 135 A HN 0.974 nan 8.150 nan 0.000 0.501 136 W N 4.327 125.628 121.300 0.001 0.000 2.237 136 W HA 0.220 4.880 4.660 0.000 0.000 0.289 136 W C -1.174 175.345 176.519 -0.001 0.000 0.988 136 W CA -0.843 56.503 57.345 0.002 0.000 1.671 136 W CB 0.773 30.235 29.460 0.003 0.000 1.746 136 W HN 0.791 nan 8.180 nan 0.000 0.380 137 N N 1.413 120.098 118.700 -0.024 0.000 2.495 137 N HA 0.395 5.135 4.740 0.000 0.000 0.280 137 N C -0.610 174.834 175.510 -0.110 0.000 1.168 137 N CA -0.157 52.867 53.050 -0.042 0.000 0.978 137 N CB 1.713 40.182 38.487 -0.030 0.000 1.191 137 N HN -0.040 nan 8.380 nan 0.000 0.497 138 S N 0.888 116.549 115.700 -0.066 0.000 2.473 138 S HA 0.540 5.010 4.470 0.000 0.000 0.307 138 S C -2.683 171.877 174.600 -0.067 0.000 1.094 138 S CA -1.161 56.996 58.200 -0.072 0.000 1.070 138 S CB 2.096 65.274 63.200 -0.036 0.000 1.019 138 S HN 0.324 nan 8.310 nan 0.000 0.480 139 P HA 0.312 nan 4.420 nan 0.000 0.280 139 P C -1.001 176.256 177.300 -0.071 0.000 1.244 139 P CA -0.450 62.602 63.100 -0.080 0.000 0.784 139 P CB 0.425 32.085 31.700 -0.068 0.000 0.913 140 Q N 1.507 121.252 119.800 -0.091 0.000 2.340 140 Q HA 0.452 4.792 4.340 0.000 0.000 0.259 140 Q C -0.751 175.185 176.000 -0.108 0.000 0.964 140 Q CA -0.693 55.061 55.803 -0.081 0.000 0.900 140 Q CB 1.298 29.991 28.738 -0.076 0.000 1.228 140 Q HN 0.212 nan 8.270 nan 0.000 0.449 141 V N 1.880 121.751 119.914 -0.072 0.000 2.815 141 V HA 0.463 4.583 4.120 0.000 0.000 0.314 141 V C -0.707 175.355 176.094 -0.053 0.000 1.064 141 V CA -0.838 61.427 62.300 -0.057 0.000 0.952 141 V CB 2.269 34.115 31.823 0.038 0.000 1.020 141 V HN 0.674 nan 8.190 nan 0.000 0.439 142 D N 0.953 121.331 120.400 -0.038 0.000 2.619 142 D HA 0.698 5.338 4.640 0.000 0.000 0.241 142 D C -1.329 174.966 176.300 -0.009 0.000 1.087 142 D CA -0.069 53.894 54.000 -0.062 0.000 0.851 142 D CB 2.295 43.035 40.800 -0.101 0.000 1.474 142 D HN 0.466 nan 8.370 nan 0.000 0.478 143 V N 1.835 121.700 119.914 -0.081 0.000 2.711 143 V HA 0.430 4.550 4.120 0.000 0.000 0.304 143 V C -1.212 174.827 176.094 -0.092 0.000 1.097 143 V CA -0.657 61.610 62.300 -0.055 0.000 0.906 143 V CB 1.749 33.470 31.823 -0.170 0.000 1.015 143 V HN 0.615 nan 8.190 nan 0.000 0.427 144 E N 5.905 126.097 120.200 -0.013 0.000 2.283 144 E HA 0.730 5.080 4.350 0.000 0.000 0.267 144 E C -1.284 175.393 176.600 0.128 0.000 1.045 144 E CA -0.925 55.491 56.400 0.028 0.000 0.884 144 E CB 2.626 32.354 29.700 0.047 0.000 1.106 144 E HN 0.551 nan 8.360 nan 0.000 0.408 145 L N 1.818 123.176 121.223 0.226 0.000 2.526 145 L HA 0.478 4.818 4.340 0.000 0.000 0.263 145 L C -1.867 175.110 176.870 0.179 0.000 0.943 145 L CA -0.277 54.667 54.840 0.174 0.000 0.859 145 L CB 1.854 43.972 42.059 0.099 0.000 1.313 145 L HN 0.700 nan 8.230 nan 0.000 0.406 146 I N 5.533 126.185 120.570 0.137 0.000 2.447 146 I HA 0.439 4.609 4.170 0.000 0.000 0.287 146 I C -0.988 175.131 176.117 0.002 0.000 1.023 146 I CA -0.495 60.830 61.300 0.041 0.000 1.083 146 I CB 1.802 39.831 38.000 0.048 0.000 1.245 146 I HN 0.394 nan 8.210 nan 0.000 0.434 147 L N 6.181 127.360 121.223 -0.072 0.000 2.296 147 L HA 0.528 4.868 4.340 0.000 0.000 0.286 147 L C -0.138 176.644 176.870 -0.147 0.000 1.023 147 L CA -0.384 54.398 54.840 -0.097 0.000 0.812 147 L CB 1.613 43.594 42.059 -0.129 0.000 1.223 147 L HN 0.605 nan 8.230 nan 0.000 0.421 148 E N 2.295 122.447 120.200 -0.080 0.000 2.207 148 E HA 0.238 4.588 4.350 0.000 0.000 0.270 148 E C -0.960 175.635 176.600 -0.008 0.000 0.927 148 E CA -0.726 55.641 56.400 -0.055 0.000 0.799 148 E CB 1.807 31.498 29.700 -0.016 0.000 1.172 148 E HN 0.491 nan 8.360 nan 0.000 0.404 149 E N 3.378 123.610 120.200 0.053 0.000 2.290 149 E HA 0.172 4.522 4.350 0.000 0.000 0.277 149 E C -2.058 174.586 176.600 0.074 0.000 1.035 149 E CA -1.658 54.817 56.400 0.124 0.000 0.873 149 E CB 0.873 30.711 29.700 0.231 0.000 1.029 149 E HN 0.303 nan 8.360 nan 0.000 0.419 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.124 63.100 0.040 0.000 0.800 150 P CB 0.000 31.721 31.700 0.035 0.000 0.726