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 1mwq_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXYYVIFAQ DIPNTLEKRL AVREQHLARL KQLQAENRLL TAGPNPAIDD DATA SEQUENCE ENPSEAGFTG STVIAQFENL QAAKDWAAQD PYVEAGVYAD VIVKPFKKVF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.550 174.600 -0.084 0.000 1.055 -1 S CA 0.000 nan 58.200 nan 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 3 Y N 0.332 120.899 120.300 0.445 0.000 2.492 3 Y HA 0.691 5.250 4.550 0.015 0.000 0.346 3 Y C -0.801 175.244 175.900 0.242 0.000 0.997 3 Y CA -1.270 57.028 58.100 0.330 0.000 1.025 3 Y CB 1.984 40.615 38.460 0.284 0.000 1.263 3 Y HN 0.295 nan 8.280 nan 0.000 0.454 4 V N 4.703 124.768 119.914 0.252 0.000 2.427 4 V HA 0.418 4.547 4.120 0.015 0.000 0.286 4 V C -0.268 175.935 176.094 0.182 0.000 1.034 4 V CA -0.651 61.717 62.300 0.114 0.000 0.893 4 V CB 1.300 33.105 31.823 -0.030 0.000 0.982 4 V HN 0.552 nan 8.190 nan 0.000 0.452 5 I N 5.369 126.049 120.570 0.183 0.000 2.382 5 I HA 0.375 4.554 4.170 0.015 0.000 0.285 5 I C -1.004 175.219 176.117 0.178 0.000 1.007 5 I CA -0.222 61.188 61.300 0.182 0.000 1.142 5 I CB 1.252 39.385 38.000 0.221 0.000 1.289 5 I HN 0.521 nan 8.210 nan 0.000 0.453 6 F N 7.089 127.032 119.950 -0.011 0.000 2.359 6 F HA 0.710 5.245 4.527 0.013 0.000 0.369 6 F C 0.115 175.850 175.800 -0.108 0.000 1.084 6 F CA -0.561 57.410 58.000 -0.047 0.000 1.096 6 F CB 0.755 39.737 39.000 -0.030 0.000 1.335 6 F HN 0.451 nan 8.300 nan 0.000 0.457 7 A N 4.621 127.164 122.820 -0.462 0.000 2.306 7 A HA 0.636 4.966 4.320 0.015 0.000 0.314 7 A C -0.844 176.374 177.584 -0.609 0.000 1.164 7 A CA -0.581 51.084 52.037 -0.620 0.000 0.822 7 A CB 1.122 19.371 19.000 -1.253 0.000 1.130 7 A HN 0.679 nan 8.150 nan 0.000 0.496 8 Q N 1.235 120.810 119.800 -0.374 0.000 2.316 8 Q HA 0.470 4.819 4.340 0.015 0.000 0.264 8 Q C -1.357 174.596 176.000 -0.078 0.000 0.987 8 Q CA -0.346 55.330 55.803 -0.213 0.000 0.852 8 Q CB 1.354 30.046 28.738 -0.076 0.000 1.287 8 Q HN 0.704 nan 8.270 nan 0.000 0.448 9 D N 2.491 122.882 120.400 -0.014 0.000 2.283 9 D HA 0.251 4.900 4.640 0.015 0.000 0.248 9 D C -0.045 176.276 176.300 0.034 0.000 1.072 9 D CA -0.260 53.780 54.000 0.066 0.000 0.929 9 D CB 0.789 41.621 40.800 0.054 0.000 1.182 9 D HN 0.515 nan 8.370 nan 0.000 0.433 10 I N 2.880 123.470 120.570 0.034 0.000 2.533 10 I HA 0.094 4.273 4.170 0.015 0.000 0.284 10 I C -1.891 174.225 176.117 -0.002 0.000 1.109 10 I CA -1.573 59.733 61.300 0.010 0.000 1.412 10 I CB 0.074 38.075 38.000 0.002 0.000 1.396 10 I HN 0.031 nan 8.210 nan 0.000 0.543 11 P HA 0.023 nan 4.420 nan 0.000 0.267 11 P C -0.066 177.223 177.300 -0.018 0.000 1.200 11 P CA 0.232 63.326 63.100 -0.009 0.000 0.772 11 P CB 0.285 31.980 31.700 -0.008 0.000 0.855 12 N N -0.623 118.064 118.700 -0.022 0.000 2.758 12 N HA -0.123 4.627 4.740 0.015 0.000 0.248 12 N C -0.117 175.373 175.510 -0.033 0.000 1.076 12 N CA 1.450 54.483 53.050 -0.027 0.000 0.696 12 N CB -2.107 36.366 38.487 -0.023 0.000 0.979 12 N HN 0.582 nan 8.380 nan 0.000 0.550 13 T N -3.256 111.273 114.554 -0.042 0.000 3.266 13 T HA 0.376 4.736 4.350 0.015 0.000 0.278 13 T C 1.610 176.262 174.700 -0.080 0.000 1.010 13 T CA -0.511 61.548 62.100 -0.068 0.000 0.909 13 T CB 0.199 69.009 68.868 -0.095 0.000 1.122 13 T HN 0.184 nan 8.240 nan 0.000 0.536 14 L N 1.334 122.532 121.223 -0.042 0.000 2.083 14 L HA -0.088 4.261 4.340 0.015 0.000 0.209 14 L C 3.103 179.955 176.870 -0.031 0.000 1.083 14 L CA 1.544 56.371 54.840 -0.022 0.000 0.752 14 L CB -0.318 41.739 42.059 -0.002 0.000 0.899 14 L HN 0.467 nan 8.230 nan 0.000 0.433 15 E N 0.559 120.739 120.200 -0.032 0.000 2.077 15 E HA -0.245 4.115 4.350 0.015 0.000 0.193 15 E C 1.757 178.337 176.600 -0.032 0.000 0.989 15 E CA 1.270 57.656 56.400 -0.024 0.000 0.800 15 E CB -0.398 29.289 29.700 -0.022 0.000 0.746 15 E HN 0.318 nan 8.360 nan 0.000 0.452 16 K N 0.858 121.222 120.400 -0.061 0.000 2.155 16 K HA 0.041 4.370 4.320 0.015 0.000 0.203 16 K C 2.360 178.902 176.600 -0.097 0.000 1.052 16 K CA 0.671 56.917 56.287 -0.068 0.000 0.948 16 K CB -0.322 32.124 32.500 -0.089 0.000 0.728 16 K HN 0.164 nan 8.250 nan 0.000 0.448 17 R N 0.758 121.133 120.500 -0.208 0.000 2.105 17 R HA -0.056 4.293 4.340 0.015 0.000 0.239 17 R C 2.407 178.710 176.300 0.004 0.000 1.135 17 R CA 0.986 56.898 56.100 -0.313 0.000 0.967 17 R CB -0.325 29.766 30.300 -0.348 0.000 0.861 17 R HN 0.143 nan 8.270 nan 0.000 0.442 18 L N -0.004 121.226 121.223 0.011 0.000 2.072 18 L HA -0.090 4.259 4.340 0.015 0.000 0.205 18 L C 2.373 179.276 176.870 0.055 0.000 1.079 18 L CA 1.241 56.110 54.840 0.048 0.000 0.752 18 L CB -0.380 41.699 42.059 0.034 0.000 0.906 18 L HN 0.201 nan 8.230 nan 0.000 0.436 19 A N -0.372 122.470 122.820 0.038 0.000 1.917 19 A HA -0.201 4.129 4.320 0.015 0.000 0.219 19 A C 1.716 179.327 177.584 0.044 0.000 1.182 19 A CA 2.138 54.194 52.037 0.031 0.000 0.633 19 A CB -0.747 18.262 19.000 0.015 0.000 0.819 19 A HN 0.470 nan 8.150 nan 0.000 0.448 20 V N -3.464 116.502 119.914 0.087 0.000 3.085 20 V HA 0.379 4.508 4.120 0.015 0.000 0.345 20 V C 1.440 177.565 176.094 0.053 0.000 1.397 20 V CA 0.503 62.840 62.300 0.061 0.000 1.165 20 V CB -0.506 31.341 31.823 0.040 0.000 1.153 20 V HN 0.474 nan 8.190 nan 0.000 0.495 21 R N 0.965 121.527 120.500 0.104 0.000 2.083 21 R HA -0.116 4.233 4.340 0.015 0.000 0.237 21 R C 2.174 178.496 176.300 0.037 0.000 1.137 21 R CA 2.230 58.388 56.100 0.097 0.000 0.951 21 R CB -0.038 30.326 30.300 0.106 0.000 0.851 21 R HN 0.550 nan 8.270 nan 0.000 0.434 22 E N 0.502 120.715 120.200 0.022 0.000 2.077 22 E HA -0.208 4.151 4.350 0.015 0.000 0.193 22 E C 2.086 178.671 176.600 -0.026 0.000 0.989 22 E CA 1.391 57.793 56.400 0.003 0.000 0.800 22 E CB -0.144 29.558 29.700 0.004 0.000 0.746 22 E HN 0.468 nan 8.360 nan 0.000 0.452 23 Q N -0.507 119.268 119.800 -0.042 0.000 2.079 23 Q HA -0.155 4.194 4.340 0.015 0.000 0.200 23 Q C 2.088 178.014 176.000 -0.124 0.000 0.974 23 Q CA 1.639 57.398 55.803 -0.074 0.000 0.840 23 Q CB -0.475 28.218 28.738 -0.075 0.000 0.898 23 Q HN 0.459 nan 8.270 nan 0.000 0.430 24 H N 0.205 119.094 119.070 -0.302 0.000 2.319 24 H HA -0.073 4.491 4.556 0.014 0.000 0.299 24 H C 1.575 176.776 175.328 -0.212 0.000 1.092 24 H CA 1.652 57.443 56.048 -0.429 0.000 1.302 24 H CB -0.149 29.066 29.762 -0.911 0.000 1.373 24 H HN 0.171 nan 8.280 nan 0.000 0.497 25 L N -0.238 120.890 121.223 -0.159 0.000 2.141 25 L HA -0.102 4.247 4.340 0.015 0.000 0.209 25 L C 2.847 179.657 176.870 -0.101 0.000 1.094 25 L CA 0.801 55.564 54.840 -0.129 0.000 0.763 25 L CB -0.638 41.413 42.059 -0.014 0.000 0.908 25 L HN 0.460 nan 8.230 nan 0.000 0.437 26 A N 0.345 123.117 122.820 -0.079 0.000 1.940 26 A HA -0.207 4.123 4.320 0.015 0.000 0.219 26 A C 2.399 179.970 177.584 -0.023 0.000 1.176 26 A CA 1.470 53.481 52.037 -0.043 0.000 0.631 26 A CB -0.420 18.556 19.000 -0.040 0.000 0.814 26 A HN 0.352 nan 8.150 nan 0.000 0.446 27 R N -0.701 119.775 120.500 -0.039 0.000 2.092 27 R HA 0.027 4.376 4.340 0.015 0.000 0.231 27 R C 1.992 178.405 176.300 0.190 0.000 1.119 27 R CA 1.236 57.389 56.100 0.089 0.000 0.970 27 R CB -0.485 29.843 30.300 0.048 0.000 0.864 27 R HN 0.497 nan 8.270 nan 0.000 0.440 28 L N 0.892 122.167 121.223 0.086 0.000 2.093 28 L HA -0.141 4.209 4.340 0.015 0.000 0.208 28 L C 2.276 179.152 176.870 0.011 0.000 1.085 28 L CA 1.379 56.256 54.840 0.062 0.000 0.755 28 L CB -0.292 41.758 42.059 -0.015 0.000 0.904 28 L HN 0.096 nan 8.230 nan 0.000 0.435 29 K N -0.331 120.067 120.400 -0.002 0.000 2.103 29 K HA -0.268 4.061 4.320 0.015 0.000 0.207 29 K C 2.151 178.747 176.600 -0.007 0.000 1.048 29 K CA 1.522 57.804 56.287 -0.007 0.000 0.930 29 K CB -0.125 32.371 32.500 -0.008 0.000 0.716 29 K HN 0.127 nan 8.250 nan 0.000 0.444 30 Q N 1.324 121.130 119.800 0.010 0.000 2.079 30 Q HA -0.071 4.278 4.340 0.015 0.000 0.200 30 Q C 1.856 177.838 176.000 -0.030 0.000 0.974 30 Q CA 1.362 57.168 55.803 0.006 0.000 0.840 30 Q CB -0.166 28.597 28.738 0.041 0.000 0.898 30 Q HN 0.277 nan 8.270 nan 0.000 0.430 31 L N 0.145 121.340 121.223 -0.046 0.000 2.042 31 L HA -0.222 4.127 4.340 0.015 0.000 0.210 31 L C 2.710 179.501 176.870 -0.132 0.000 1.076 31 L CA 1.862 56.608 54.840 -0.157 0.000 0.749 31 L CB -0.600 41.299 42.059 -0.267 0.000 0.893 31 L HN 0.435 nan 8.230 nan 0.000 0.432 32 Q N 0.100 119.852 119.800 -0.080 0.000 2.124 32 Q HA -0.218 4.131 4.340 0.015 0.000 0.202 32 Q C 2.269 178.238 176.000 -0.053 0.000 0.977 32 Q CA 1.691 57.459 55.803 -0.059 0.000 0.850 32 Q CB -0.062 28.656 28.738 -0.032 0.000 0.901 32 Q HN 0.516 nan 8.270 nan 0.000 0.429 33 A N 0.731 123.524 122.820 -0.046 0.000 2.019 33 A HA -0.182 4.147 4.320 0.015 0.000 0.219 33 A C 1.481 179.033 177.584 -0.052 0.000 1.164 33 A CA 1.518 53.532 52.037 -0.038 0.000 0.644 33 A CB -0.316 18.667 19.000 -0.028 0.000 0.805 33 A HN 0.520 nan 8.150 nan 0.000 0.449 34 E N -0.778 119.375 120.200 -0.079 0.000 2.489 34 E HA 0.040 4.400 4.350 0.015 0.000 0.193 34 E C -0.450 176.079 176.600 -0.117 0.000 1.057 34 E CA 0.097 56.435 56.400 -0.103 0.000 0.866 34 E CB -0.181 29.435 29.700 -0.140 0.000 0.916 34 E HN 0.747 nan 8.360 nan 0.000 0.500 35 N N 0.377 119.020 118.700 -0.094 0.000 2.747 35 N HA -0.229 4.520 4.740 0.015 0.000 0.249 35 N C 0.416 175.855 175.510 -0.119 0.000 1.107 35 N CA 0.410 53.412 53.050 -0.079 0.000 0.707 35 N CB -0.650 37.805 38.487 -0.053 0.000 1.054 35 N HN 0.141 nan 8.380 nan 0.000 0.555 36 R N -0.499 119.893 120.500 -0.180 0.000 2.365 36 R HA 0.236 4.586 4.340 0.015 0.000 0.223 36 R C -0.216 175.952 176.300 -0.220 0.000 0.899 36 R CA -0.202 55.733 56.100 -0.276 0.000 1.059 36 R CB 0.480 30.522 30.300 -0.430 0.000 1.086 36 R HN 0.113 nan 8.270 nan 0.000 0.522 37 L N 1.254 122.401 121.223 -0.127 0.000 2.265 37 L HA 0.223 4.573 4.340 0.015 0.000 0.289 37 L C 0.633 177.519 176.870 0.027 0.000 1.033 37 L CA 0.029 54.824 54.840 -0.075 0.000 0.814 37 L CB 1.294 43.303 42.059 -0.082 0.000 1.203 37 L HN 0.015 nan 8.230 nan 0.000 0.423 38 L N 3.103 124.385 121.223 0.097 0.000 2.049 38 L HA 0.166 4.515 4.340 0.015 0.000 0.203 38 L C 0.598 177.494 176.870 0.043 0.000 1.074 38 L CA 1.087 55.986 54.840 0.099 0.000 0.749 38 L CB 0.269 42.401 42.059 0.121 0.000 0.907 38 L HN 0.757 nan 8.230 nan 0.000 0.439 39 T N -1.862 112.712 114.554 0.034 0.000 2.786 39 T HA 0.674 5.033 4.350 0.015 0.000 0.316 39 T C -2.054 172.669 174.700 0.038 0.000 1.503 39 T CA -0.116 62.000 62.100 0.028 0.000 1.019 39 T CB 1.647 70.527 68.868 0.020 0.000 1.415 39 T HN 0.314 nan 8.240 nan 0.000 0.496 40 A N 0.554 123.403 122.820 0.049 0.000 2.605 40 A HA 0.955 5.284 4.320 0.015 0.000 0.294 40 A C -0.195 177.436 177.584 0.078 0.000 1.062 40 A CA 0.051 52.133 52.037 0.076 0.000 0.682 40 A CB 1.237 20.293 19.000 0.092 0.000 1.278 40 A HN 1.872 nan 8.150 nan 0.000 0.410 41 G N 0.235 109.091 108.800 0.093 0.000 2.321 41 G HA2 0.603 4.572 3.960 0.015 0.000 0.298 41 G HA3 0.603 4.572 3.960 0.015 0.000 0.298 41 G C -3.587 171.332 174.900 0.031 0.000 1.385 41 G CA -0.146 44.995 45.100 0.069 0.000 0.856 41 G HN 0.739 nan 8.290 nan 0.000 0.584 42 P HA 0.326 nan 4.420 nan 0.000 0.278 42 P C -0.812 176.493 177.300 0.008 0.000 1.266 42 P CA -0.531 62.465 63.100 -0.173 0.000 0.807 42 P CB 1.102 32.336 31.700 -0.777 0.000 1.094 43 N N 0.962 119.713 118.700 0.086 0.000 2.546 43 N HA 0.321 5.070 4.740 0.015 0.000 0.238 43 N C -2.468 173.226 175.510 0.307 0.000 0.984 43 N CA -1.544 51.598 53.050 0.152 0.000 0.935 43 N CB 0.133 38.642 38.487 0.036 0.000 1.122 43 N HN 0.265 nan 8.380 nan 0.000 0.510 44 P HA -0.058 nan 4.420 nan 0.000 0.266 44 P C 0.060 177.376 177.300 0.026 0.000 1.193 44 P CA 0.073 63.257 63.100 0.141 0.000 0.770 44 P CB 0.770 32.514 31.700 0.073 0.000 0.836 45 A N 3.493 126.259 122.820 -0.091 0.000 2.169 45 A HA 0.121 4.451 4.320 0.015 0.000 0.212 45 A C 1.022 178.574 177.584 -0.052 0.000 1.153 45 A CA 0.708 52.709 52.037 -0.061 0.000 0.756 45 A CB -0.912 18.030 19.000 -0.095 0.000 0.813 45 A HN 0.628 nan 8.150 nan 0.000 0.471 46 I N -5.337 115.194 120.570 -0.065 0.000 3.206 46 I HA 0.549 4.729 4.170 0.015 0.000 0.313 46 I C -0.745 175.358 176.117 -0.022 0.000 1.103 46 I CA -1.047 60.228 61.300 -0.042 0.000 0.985 46 I CB 1.469 39.437 38.000 -0.053 0.000 1.240 46 I HN -0.160 nan 8.210 nan 0.000 0.464 47 D N 2.134 122.527 120.400 -0.011 0.000 2.801 47 D HA 0.219 4.868 4.640 0.015 0.000 0.232 47 D C -1.149 175.152 176.300 0.002 0.000 1.128 47 D CA 0.554 54.555 54.000 0.002 0.000 1.003 47 D CB -0.336 40.467 40.800 0.005 0.000 1.110 47 D HN 0.600 nan 8.370 nan 0.000 0.477 48 D N 0.392 120.793 120.400 0.001 0.000 2.937 48 D HA -0.013 4.636 4.640 0.015 0.000 0.215 48 D C 0.794 177.106 176.300 0.020 0.000 1.274 48 D CA -0.364 53.638 54.000 0.003 0.000 0.869 48 D CB 1.285 42.076 40.800 -0.016 0.000 1.675 48 D HN 0.307 nan 8.370 nan 0.000 0.538 49 E N 1.849 122.073 120.200 0.039 0.000 2.347 49 E HA -0.072 4.287 4.350 0.015 0.000 0.196 49 E C -0.226 176.427 176.600 0.089 0.000 1.008 49 E CA 0.389 56.835 56.400 0.076 0.000 0.852 49 E CB 0.100 29.843 29.700 0.071 0.000 0.783 49 E HN 0.092 nan 8.360 nan 0.000 0.505 50 N N 2.255 120.981 118.700 0.043 0.000 3.044 50 N HA 0.128 4.877 4.740 0.015 0.000 0.254 50 N C -1.922 173.565 175.510 -0.039 0.000 1.253 50 N CA -1.487 51.581 53.050 0.029 0.000 0.944 50 N CB 1.444 39.947 38.487 0.026 0.000 1.217 50 N HN 0.209 nan 8.380 nan 0.000 0.498 51 P HA -0.012 nan 4.420 nan 0.000 0.233 51 P C 0.638 177.820 177.300 -0.198 0.000 1.167 51 P CA 0.467 63.444 63.100 -0.205 0.000 0.770 51 P CB 0.794 32.261 31.700 -0.387 0.000 0.837 52 S N 0.296 115.901 115.700 -0.159 0.000 3.762 52 S HA -0.290 4.189 4.470 0.015 0.000 0.627 52 S C 1.439 175.955 174.600 -0.139 0.000 2.389 52 S CA 1.394 59.531 58.200 -0.105 0.000 3.978 52 S CB -1.751 61.411 63.200 -0.063 0.000 0.234 52 S HN 0.281 nan 8.310 nan 0.000 0.960 53 E N 0.778 120.921 120.200 -0.095 0.000 2.273 53 E HA -0.104 4.256 4.350 0.015 0.000 0.198 53 E C 2.051 178.580 176.600 -0.117 0.000 1.002 53 E CA 1.262 57.610 56.400 -0.086 0.000 0.828 53 E CB -0.418 29.247 29.700 -0.057 0.000 0.747 53 E HN 0.606 nan 8.360 nan 0.000 0.491 54 A N 0.330 123.060 122.820 -0.149 0.000 2.067 54 A HA 0.155 4.484 4.320 0.015 0.000 0.219 54 A C 1.475 178.917 177.584 -0.237 0.000 1.158 54 A CA 1.176 53.117 52.037 -0.161 0.000 0.661 54 A CB -0.850 18.061 19.000 -0.149 0.000 0.801 54 A HN 0.431 nan 8.150 nan 0.000 0.452 55 G N -1.610 106.958 108.800 -0.386 0.000 2.569 55 G HA2 -0.186 3.783 3.960 0.015 0.000 0.259 55 G HA3 -0.186 3.783 3.960 0.015 0.000 0.259 55 G C -0.186 174.207 174.900 -0.845 0.000 1.263 55 G CA 0.263 45.010 45.100 -0.588 0.000 0.928 55 G HN 0.715 nan 8.290 nan 0.000 0.572 56 F N -0.900 119.026 119.950 -0.040 0.000 2.611 56 F HA 0.638 5.172 4.527 0.012 0.000 0.324 56 F C 1.348 177.121 175.800 -0.045 0.000 1.061 56 F CA 0.076 58.053 58.000 -0.039 0.000 0.954 56 F CB 2.450 41.424 39.000 -0.043 0.000 1.301 56 F HN 0.717 nan 8.300 nan 0.000 0.482 57 T N -2.247 112.400 114.554 0.154 0.000 3.044 57 T HA 0.653 5.012 4.350 0.015 0.000 0.260 57 T C 0.362 175.055 174.700 -0.011 0.000 1.019 57 T CA 0.229 62.358 62.100 0.049 0.000 0.921 57 T CB -0.033 68.847 68.868 0.020 0.000 1.053 57 T HN 1.155 nan 8.240 nan 0.000 0.533 58 G N 0.875 109.672 108.800 -0.005 0.000 2.351 58 G HA2 0.431 4.401 3.960 0.015 0.000 0.279 58 G HA3 0.431 4.401 3.960 0.015 0.000 0.279 58 G C -1.283 173.541 174.900 -0.127 0.000 1.297 58 G CA -0.226 44.789 45.100 -0.142 0.000 0.886 58 G HN 1.079 nan 8.290 nan 0.000 0.493 59 S N -1.797 113.750 115.700 -0.255 0.000 2.618 59 S HA 0.885 5.364 4.470 0.015 0.000 0.277 59 S C -0.961 173.528 174.600 -0.184 0.000 1.138 59 S CA -0.112 58.015 58.200 -0.123 0.000 0.844 59 S CB 2.127 65.379 63.200 0.088 0.000 1.127 59 S HN 1.264 nan 8.310 nan 0.000 0.474 60 T N 1.232 115.769 114.554 -0.028 0.000 2.921 60 T HA 0.672 5.031 4.350 0.015 0.000 0.297 60 T C -1.221 173.534 174.700 0.091 0.000 1.013 60 T CA -0.525 61.601 62.100 0.043 0.000 0.990 60 T CB 1.453 70.375 68.868 0.090 0.000 1.023 60 T HN 0.703 nan 8.240 nan 0.000 0.447 61 V N 4.183 124.169 119.914 0.119 0.000 2.656 61 V HA 0.610 4.739 4.120 0.015 0.000 0.307 61 V C -0.713 175.441 176.094 0.099 0.000 1.051 61 V CA -0.854 61.523 62.300 0.129 0.000 0.893 61 V CB 1.986 33.934 31.823 0.209 0.000 0.999 61 V HN 0.811 nan 8.190 nan 0.000 0.426 62 I N 3.609 124.218 120.570 0.066 0.000 2.447 62 I HA 0.865 5.044 4.170 0.015 0.000 0.287 62 I C -0.036 176.171 176.117 0.150 0.000 1.023 62 I CA -0.405 60.943 61.300 0.080 0.000 1.083 62 I CB 1.828 39.788 38.000 -0.067 0.000 1.245 62 I HN 0.769 nan 8.210 nan 0.000 0.434 63 A N 5.294 128.247 122.820 0.221 0.000 2.610 63 A HA 0.624 4.953 4.320 0.015 0.000 0.291 63 A C -1.395 176.148 177.584 -0.069 0.000 1.086 63 A CA -0.704 51.330 52.037 -0.005 0.000 0.677 63 A CB 1.693 20.486 19.000 -0.345 0.000 1.278 63 A HN 0.639 nan 8.150 nan 0.000 0.414 64 Q N -0.016 119.513 119.800 -0.453 0.000 2.261 64 Q HA 0.642 4.992 4.340 0.015 0.000 0.252 64 Q C -1.531 174.040 176.000 -0.714 0.000 0.915 64 Q CA 0.378 55.895 55.803 -0.477 0.000 0.915 64 Q CB 1.033 29.419 28.738 -0.586 0.000 1.204 64 Q HN 0.541 nan 8.270 nan 0.000 0.421 65 F N -0.458 119.529 119.950 0.062 0.000 2.664 65 F HA 0.225 4.762 4.527 0.016 0.000 0.317 65 F C 1.081 176.944 175.800 0.104 0.000 1.108 65 F CA -0.869 57.110 58.000 -0.036 0.000 0.957 65 F CB 1.339 40.211 39.000 -0.212 0.000 1.365 65 F HN 0.428 nan 8.300 nan 0.000 0.475 66 E N 0.771 121.124 120.200 0.255 0.000 2.150 66 E HA -0.065 4.294 4.350 0.015 0.000 0.193 66 E C -0.367 176.350 176.600 0.194 0.000 0.985 66 E CA 1.110 57.652 56.400 0.236 0.000 0.814 66 E CB -0.401 29.391 29.700 0.155 0.000 0.752 66 E HN 0.714 nan 8.360 nan 0.000 0.466 67 N N -2.311 116.448 118.700 0.100 0.000 3.355 67 N HA -0.002 4.747 4.740 0.015 0.000 0.238 67 N C 0.075 175.403 175.510 -0.304 0.000 1.466 67 N CA -0.557 52.523 53.050 0.050 0.000 0.882 67 N CB 0.413 38.931 38.487 0.053 0.000 1.406 67 N HN -0.130 nan 8.380 nan 0.000 0.500 68 L N -0.443 120.665 121.223 -0.192 0.000 2.046 68 L HA 0.006 4.356 4.340 0.015 0.000 0.208 68 L C 2.162 178.862 176.870 -0.283 0.000 1.077 68 L CA 2.110 56.758 54.840 -0.320 0.000 0.747 68 L CB -0.860 41.228 42.059 0.048 0.000 0.896 68 L HN 0.865 nan 8.230 nan 0.000 0.432 69 Q N -0.378 119.333 119.800 -0.149 0.000 2.119 69 Q HA -0.090 4.259 4.340 0.015 0.000 0.201 69 Q C 2.139 178.047 176.000 -0.153 0.000 0.972 69 Q CA 1.826 57.561 55.803 -0.114 0.000 0.847 69 Q CB -0.372 28.336 28.738 -0.050 0.000 0.903 69 Q HN 0.602 nan 8.270 nan 0.000 0.433 70 A N 0.185 122.903 122.820 -0.170 0.000 1.902 70 A HA -0.062 4.267 4.320 0.015 0.000 0.217 70 A C 2.273 179.624 177.584 -0.388 0.000 1.181 70 A CA 1.779 53.730 52.037 -0.144 0.000 0.623 70 A CB -1.126 17.867 19.000 -0.013 0.000 0.818 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 A N -0.113 122.246 122.820 -0.767 0.000 1.877 71 A HA -0.167 4.162 4.320 0.015 0.000 0.216 71 A C 2.109 179.347 177.584 -0.577 0.000 1.186 71 A CA 1.870 53.116 52.037 -1.318 0.000 0.620 71 A CB -0.443 17.842 19.000 -1.190 0.000 0.822 71 A HN 0.542 nan 8.150 nan 0.000 0.443 72 K N -0.357 119.851 120.400 -0.319 0.000 2.057 72 K HA -0.148 4.182 4.320 0.015 0.000 0.207 72 K C 1.568 178.122 176.600 -0.077 0.000 1.049 72 K CA 1.518 57.724 56.287 -0.134 0.000 0.931 72 K CB -0.233 32.214 32.500 -0.088 0.000 0.714 72 K HN 0.397 nan 8.250 nan 0.000 0.440 73 D N -0.101 120.250 120.400 -0.080 0.000 2.117 73 D HA -0.181 4.468 4.640 0.015 0.000 0.197 73 D C 1.503 177.814 176.300 0.018 0.000 0.987 73 D CA 0.824 54.810 54.000 -0.024 0.000 0.829 73 D CB -0.300 40.493 40.800 -0.011 0.000 0.961 73 D HN 0.303 nan 8.370 nan 0.000 0.460 74 W N 1.884 123.082 121.300 -0.169 0.000 2.355 74 W HA -0.152 4.517 4.660 0.014 0.000 0.309 74 W C 2.404 178.892 176.519 -0.051 0.000 1.206 74 W CA 2.375 59.671 57.345 -0.083 0.000 1.284 74 W CB -0.228 29.201 29.460 -0.051 0.000 1.145 74 W HN -0.035 nan 8.180 nan 0.000 0.502 75 A N 0.599 123.537 122.820 0.197 0.000 1.908 75 A HA -0.111 4.218 4.320 0.015 0.000 0.218 75 A C 2.040 179.610 177.584 -0.023 0.000 1.181 75 A CA 2.413 54.521 52.037 0.119 0.000 0.627 75 A CB -1.534 17.559 19.000 0.156 0.000 0.818 75 A HN 0.429 nan 8.150 nan 0.000 0.445 76 A N -0.874 121.929 122.820 -0.028 0.000 2.067 76 A HA -0.134 4.195 4.320 0.015 0.000 0.219 76 A C 1.926 179.464 177.584 -0.077 0.000 1.158 76 A CA 1.435 53.456 52.037 -0.027 0.000 0.661 76 A CB -0.405 18.584 19.000 -0.019 0.000 0.801 76 A HN 0.672 nan 8.150 nan 0.000 0.452 77 Q N 0.050 119.752 119.800 -0.164 0.000 2.403 77 Q HA 0.034 4.384 4.340 0.015 0.000 0.203 77 Q C -0.090 175.739 176.000 -0.284 0.000 0.932 77 Q CA -0.231 55.446 55.803 -0.211 0.000 0.945 77 Q CB 0.148 28.743 28.738 -0.238 0.000 1.045 77 Q HN 0.586 nan 8.270 nan 0.000 0.511 78 D N 0.918 121.143 120.400 -0.292 0.000 2.455 78 D HA -0.028 4.622 4.640 0.015 0.000 0.241 78 D C -1.730 174.455 176.300 -0.191 0.000 1.138 78 D CA -1.549 52.277 54.000 -0.290 0.000 0.877 78 D CB 1.283 42.015 40.800 -0.113 0.000 1.187 78 D HN -0.076 nan 8.370 nan 0.000 0.451 79 P HA -0.168 nan 4.420 nan 0.000 0.217 79 P C 0.774 178.017 177.300 -0.094 0.000 1.148 79 P CA 1.118 64.121 63.100 -0.162 0.000 0.828 79 P CB 0.046 31.622 31.700 -0.206 0.000 0.783 80 Y N -1.425 118.686 120.300 -0.315 0.000 2.509 80 Y HA -0.055 4.503 4.550 0.013 0.000 0.293 80 Y C 2.295 177.906 175.900 -0.481 0.000 1.133 80 Y CA -0.220 57.524 58.100 -0.593 0.000 1.283 80 Y CB -1.382 36.332 38.460 -1.243 0.000 1.001 80 Y HN -0.172 nan 8.280 nan 0.000 0.555 81 V N -0.113 119.745 119.914 -0.095 0.000 2.283 81 V HA -0.245 3.884 4.120 0.015 0.000 0.243 81 V C 2.332 178.416 176.094 -0.016 0.000 1.039 81 V CA 2.028 64.337 62.300 0.015 0.000 1.016 81 V CB -0.498 31.364 31.823 0.064 0.000 0.650 81 V HN 0.300 nan 8.190 nan 0.000 0.449 82 E N 0.594 120.773 120.200 -0.035 0.000 2.118 82 E HA -0.231 4.129 4.350 0.015 0.000 0.195 82 E C 1.990 178.574 176.600 -0.027 0.000 0.992 82 E CA 1.496 57.877 56.400 -0.032 0.000 0.804 82 E CB -0.195 29.479 29.700 -0.043 0.000 0.741 82 E HN 0.562 nan 8.360 nan 0.000 0.458 83 A N -0.097 122.705 122.820 -0.030 0.000 2.208 83 A HA 0.219 4.548 4.320 0.015 0.000 0.209 83 A C 1.690 179.245 177.584 -0.047 0.000 1.161 83 A CA 0.948 52.967 52.037 -0.029 0.000 0.782 83 A CB -0.342 18.654 19.000 -0.008 0.000 0.816 83 A HN 0.502 nan 8.150 nan 0.000 0.477 84 G N -1.678 107.093 108.800 -0.048 0.000 2.137 84 G HA2 -0.247 3.722 3.960 0.015 0.000 0.237 84 G HA3 -0.247 3.722 3.960 0.015 0.000 0.237 84 G C 0.799 175.656 174.900 -0.071 0.000 1.002 84 G CA 0.452 45.528 45.100 -0.040 0.000 0.702 84 G HN 0.586 nan 8.290 nan 0.000 0.515 85 V N -0.578 119.245 119.914 -0.152 0.000 2.346 85 V HA 0.107 4.236 4.120 0.015 0.000 0.244 85 V C 1.348 177.417 176.094 -0.042 0.000 1.037 85 V CA 1.230 63.389 62.300 -0.235 0.000 1.029 85 V CB -0.393 31.057 31.823 -0.622 0.000 0.663 85 V HN 0.366 nan 8.190 nan 0.000 0.454 86 Y N -0.208 120.057 120.300 -0.059 0.000 2.316 86 Y HA 0.580 5.138 4.550 0.014 0.000 0.331 86 Y C 0.972 176.858 175.900 -0.022 0.000 1.083 86 Y CA -1.215 56.864 58.100 -0.035 0.000 1.206 86 Y CB 0.828 39.290 38.460 0.004 0.000 1.195 86 Y HN 0.002 nan 8.280 nan 0.000 0.497 87 A N 1.916 124.819 122.820 0.139 0.000 1.887 87 A HA 0.040 4.370 4.320 0.015 0.000 0.212 87 A C 0.073 177.691 177.584 0.058 0.000 1.198 87 A CA 1.315 53.395 52.037 0.071 0.000 0.628 87 A CB -0.028 18.996 19.000 0.041 0.000 0.847 87 A HN 0.679 nan 8.150 nan 0.000 0.449 88 D N -2.119 118.301 120.400 0.033 0.000 2.859 88 D HA 0.507 5.156 4.640 0.015 0.000 0.223 88 D C -1.621 174.666 176.300 -0.022 0.000 1.218 88 D CA -0.242 53.770 54.000 0.020 0.000 0.850 88 D CB 2.193 43.009 40.800 0.027 0.000 1.656 88 D HN 0.006 nan 8.370 nan 0.000 0.484 89 V N 3.669 123.584 119.914 0.001 0.000 2.525 89 V HA 0.491 4.620 4.120 0.015 0.000 0.299 89 V C -0.236 175.885 176.094 0.045 0.000 1.034 89 V CA -0.659 61.631 62.300 -0.017 0.000 0.863 89 V CB 1.478 33.292 31.823 -0.016 0.000 0.999 89 V HN 0.524 nan 8.190 nan 0.000 0.423 90 I N 4.830 125.456 120.570 0.094 0.000 2.359 90 I HA 0.550 4.729 4.170 0.015 0.000 0.294 90 I C -0.432 175.756 176.117 0.118 0.000 0.987 90 I CA -0.476 60.892 61.300 0.112 0.000 1.225 90 I CB 1.904 39.992 38.000 0.148 0.000 1.366 90 I HN 0.322 nan 8.210 nan 0.000 0.466 91 V N 6.624 126.595 119.914 0.095 0.000 2.444 91 V HA 0.500 4.630 4.120 0.015 0.000 0.294 91 V C -0.236 175.940 176.094 0.137 0.000 1.022 91 V CA -0.840 61.526 62.300 0.111 0.000 0.850 91 V CB 1.547 33.404 31.823 0.056 0.000 0.992 91 V HN 0.624 nan 8.190 nan 0.000 0.426 92 K N 4.818 125.331 120.400 0.189 0.000 2.426 92 K HA 0.591 4.920 4.320 0.015 0.000 0.251 92 K C -2.906 173.878 176.600 0.306 0.000 0.941 92 K CA -2.025 54.383 56.287 0.202 0.000 0.808 92 K CB 2.747 35.326 32.500 0.132 0.000 1.265 92 K HN 0.317 nan 8.250 nan 0.000 0.432 93 P HA -0.012 nan 4.420 nan 0.000 0.268 93 P C -1.141 176.228 177.300 0.116 0.000 1.208 93 P CA 0.001 63.138 63.100 0.061 0.000 0.777 93 P CB 0.302 32.039 31.700 0.062 0.000 0.875 94 F N 1.781 121.633 119.950 -0.164 0.000 2.562 94 F HA 0.394 4.929 4.527 0.014 0.000 0.319 94 F C -0.401 175.362 175.800 -0.062 0.000 1.154 94 F CA -1.221 56.740 58.000 -0.065 0.000 0.931 94 F CB 1.575 40.566 39.000 -0.015 0.000 1.198 94 F HN 0.050 nan 8.300 nan 0.000 0.444 95 K N 6.488 126.565 120.400 -0.538 0.000 2.267 95 K HA 0.212 4.541 4.320 0.015 0.000 0.282 95 K C -0.423 175.600 176.600 -0.962 0.000 1.078 95 K CA -0.518 55.452 56.287 -0.528 0.000 0.903 95 K CB 0.604 32.932 32.500 -0.285 0.000 1.111 95 K HN 0.739 nan 8.250 nan 0.000 0.475 96 K N 4.757 124.659 120.400 -0.830 0.000 2.262 96 K HA 0.067 4.396 4.320 0.015 0.000 0.288 96 K C 0.400 176.758 176.600 -0.404 0.000 1.090 96 K CA -0.311 55.515 56.287 -0.767 0.000 0.918 96 K CB 0.662 32.813 32.500 -0.581 0.000 1.139 96 K HN 0.451 nan 8.250 nan 0.000 0.462 97 V N 5.236 124.958 119.914 -0.320 0.000 2.500 97 V HA 0.037 4.166 4.120 0.015 0.000 0.243 97 V C 0.507 176.350 176.094 -0.418 0.000 1.039 97 V CA 0.952 63.071 62.300 -0.301 0.000 1.053 97 V CB -0.267 31.429 31.823 -0.211 0.000 0.695 97 V HN 0.537 nan 8.190 nan 0.000 0.463 98 F N 0.000 119.899 119.950 -0.086 0.000 2.286 98 F HA 0.000 4.535 4.527 0.014 0.000 0.279 98 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 98 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574