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 1chp_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LADKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.708 174.700 0.013 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 P HA 0.173 nan 4.420 nan 0.000 0.265 2 P C -0.187 177.121 177.300 0.014 0.000 1.187 2 P CA 0.123 63.234 63.100 0.019 0.000 0.766 2 P CB 0.772 32.493 31.700 0.035 0.000 0.820 3 Q N 0.982 120.787 119.800 0.007 0.000 2.247 3 Q HA 0.090 4.430 4.340 0.000 0.000 0.211 3 Q C -0.083 175.917 176.000 -0.001 0.000 0.861 3 Q CA -0.047 55.758 55.803 0.003 0.000 0.949 3 Q CB 0.265 29.004 28.738 0.001 0.000 1.115 3 Q HN 0.665 nan 8.270 nan 0.000 0.507 4 N N -1.943 116.756 118.700 -0.002 0.000 3.046 4 N HA 0.108 4.848 4.740 0.000 0.000 0.243 4 N C -0.138 175.365 175.510 -0.012 0.000 1.452 4 N CA -0.688 52.356 53.050 -0.009 0.000 0.882 4 N CB 0.149 38.628 38.487 -0.013 0.000 1.425 4 N HN -0.084 nan 8.380 nan 0.000 0.517 5 I N -0.270 120.285 120.570 -0.025 0.000 2.264 5 I HA -0.276 3.894 4.170 0.000 0.000 0.248 5 I C 1.889 177.983 176.117 -0.039 0.000 1.111 5 I CA 2.328 63.605 61.300 -0.038 0.000 1.382 5 I CB -0.135 37.831 38.000 -0.057 0.000 1.060 5 I HN 0.868 nan 8.210 nan 0.000 0.418 6 T N -2.283 112.249 114.554 -0.036 0.000 2.777 6 T HA -0.182 4.168 4.350 0.000 0.000 0.266 6 T C 1.600 176.289 174.700 -0.018 0.000 1.040 6 T CA 1.491 63.569 62.100 -0.037 0.000 1.141 6 T CB -0.535 68.310 68.868 -0.039 0.000 0.868 6 T HN 0.271 nan 8.240 nan 0.000 0.444 7 D N 1.186 121.580 120.400 -0.009 0.000 2.144 7 D HA 0.006 4.646 4.640 0.000 0.000 0.199 7 D C 2.041 178.356 176.300 0.024 0.000 0.984 7 D CA 0.720 54.722 54.000 0.003 0.000 0.834 7 D CB -0.448 40.352 40.800 0.001 0.000 0.955 7 D HN 0.387 nan 8.370 nan 0.000 0.465 8 L N -0.128 121.116 121.223 0.036 0.000 2.093 8 L HA -0.122 4.218 4.340 0.000 0.000 0.208 8 L C 2.356 179.322 176.870 0.160 0.000 1.085 8 L CA 1.111 56.007 54.840 0.094 0.000 0.755 8 L CB -0.183 41.921 42.059 0.075 0.000 0.904 8 L HN 0.074 nan 8.230 nan 0.000 0.435 9 c N 0.101 118.740 118.600 0.065 0.000 2.422 9 c HA -0.082 4.488 4.570 0.000 0.000 0.279 9 c C 2.983 177.137 174.090 0.107 0.000 1.305 9 c CA 0.803 57.158 56.329 0.044 0.000 1.757 9 c CB -1.071 41.400 42.510 -0.065 0.000 1.962 9 c HN 0.692 nan 8.230 nan 0.000 0.499 10 A N -0.557 122.299 122.820 0.061 0.000 2.121 10 A HA -0.103 4.217 4.320 0.000 0.000 0.218 10 A C 1.877 179.478 177.584 0.027 0.000 1.154 10 A CA 1.259 53.318 52.037 0.037 0.000 0.679 10 A CB -0.502 18.503 19.000 0.007 0.000 0.795 10 A HN 0.767 nan 8.150 nan 0.000 0.458 11 E N -1.748 118.453 120.200 0.003 0.000 2.502 11 E HA 0.050 4.401 4.350 0.000 0.000 0.194 11 E C -0.758 175.580 176.600 -0.438 0.000 1.062 11 E CA 0.040 56.316 56.400 -0.207 0.000 0.867 11 E CB 0.044 29.566 29.700 -0.297 0.000 0.888 11 E HN 0.754 nan 8.360 nan 0.000 0.510 12 Y N -1.186 119.178 120.300 0.106 0.000 2.528 12 Y HA 0.312 4.862 4.550 0.000 0.000 0.335 12 Y C 0.020 176.053 175.900 0.221 0.000 1.093 12 Y CA -1.208 57.011 58.100 0.198 0.000 1.134 12 Y CB 0.935 39.557 38.460 0.270 0.000 1.253 12 Y HN -0.094 nan 8.280 nan 0.000 0.478 13 H N 1.569 120.827 119.070 0.312 0.000 2.580 13 H HA 0.260 4.816 4.556 0.000 0.000 0.322 13 H C -0.155 175.316 175.328 0.239 0.000 1.082 13 H CA -0.152 56.019 56.048 0.206 0.000 1.383 13 H CB 0.118 29.972 29.762 0.153 0.000 1.450 13 H HN 0.701 nan 8.280 nan 0.000 0.505 14 N N 2.609 121.182 118.700 -0.212 0.000 2.727 14 N HA -0.211 4.529 4.740 0.000 0.000 0.249 14 N C -0.711 174.822 175.510 0.039 0.000 1.048 14 N CA 0.657 53.631 53.050 -0.127 0.000 0.714 14 N CB -0.683 37.719 38.487 -0.142 0.000 0.959 14 N HN 0.737 nan 8.380 nan 0.000 0.544 15 T N -1.521 113.046 114.554 0.022 0.000 2.897 15 T HA 0.602 4.952 4.350 0.000 0.000 0.278 15 T C -0.091 174.543 174.700 -0.111 0.000 0.981 15 T CA -0.743 61.313 62.100 -0.073 0.000 0.973 15 T CB 2.264 71.052 68.868 -0.134 0.000 1.092 15 T HN 0.298 nan 8.240 nan 0.000 0.543 16 Q N -0.189 119.514 119.800 -0.162 0.000 2.435 16 Q HA 0.599 4.939 4.340 0.000 0.000 0.282 16 Q C -1.618 174.271 176.000 -0.185 0.000 1.020 16 Q CA -1.139 54.558 55.803 -0.177 0.000 0.820 16 Q CB 1.542 30.150 28.738 -0.217 0.000 1.436 16 Q HN 0.482 nan 8.270 nan 0.000 0.395 17 I N 2.034 122.477 120.570 -0.212 0.000 2.385 17 I HA 0.352 4.523 4.170 0.000 0.000 0.294 17 I C -0.312 175.629 176.117 -0.293 0.000 0.988 17 I CA -0.417 60.774 61.300 -0.181 0.000 1.265 17 I CB 1.135 39.053 38.000 -0.136 0.000 1.388 17 I HN 0.674 nan 8.210 nan 0.000 0.480 18 H N 4.124 123.114 119.070 -0.134 0.000 2.505 18 H HA 0.327 4.884 4.556 0.000 0.000 0.338 18 H C -0.574 174.660 175.328 -0.158 0.000 1.057 18 H CA -0.415 55.567 56.048 -0.110 0.000 1.202 18 H CB 1.982 31.685 29.762 -0.099 0.000 1.466 18 H HN 0.402 nan 8.280 nan 0.000 0.499 19 T N 5.414 119.943 114.554 -0.042 0.000 2.743 19 T HA 0.150 4.500 4.350 0.000 0.000 0.292 19 T C 1.174 175.815 174.700 -0.097 0.000 0.972 19 T CA -0.569 61.486 62.100 -0.076 0.000 0.967 19 T CB 0.888 69.720 68.868 -0.060 0.000 0.926 19 T HN 0.287 nan 8.240 nan 0.000 0.459 20 L N 2.216 123.336 121.223 -0.173 0.000 2.435 20 L HA 0.321 4.661 4.340 0.000 0.000 0.195 20 L C 1.146 177.948 176.870 -0.114 0.000 1.072 20 L CA 0.639 55.331 54.840 -0.247 0.000 0.833 20 L CB -1.051 40.618 42.059 -0.650 0.000 1.081 20 L HN 0.659 nan 8.230 nan 0.000 0.485 21 N N 1.800 120.455 118.700 -0.076 0.000 2.727 21 N HA -0.200 4.540 4.740 0.000 0.000 0.249 21 N C -0.406 175.126 175.510 0.037 0.000 1.048 21 N CA 1.032 54.075 53.050 -0.011 0.000 0.714 21 N CB -0.750 37.730 38.487 -0.012 0.000 0.959 21 N HN 0.470 nan 8.380 nan 0.000 0.544 22 D N -0.400 120.054 120.400 0.089 0.000 2.599 22 D HA 0.291 4.931 4.640 0.000 0.000 0.252 22 D C -0.633 175.863 176.300 0.326 0.000 1.232 22 D CA -0.634 53.483 54.000 0.195 0.000 0.819 22 D CB 1.109 42.054 40.800 0.243 0.000 1.401 22 D HN 0.187 nan 8.370 nan 0.000 0.429 23 K N 0.816 121.377 120.400 0.268 0.000 2.138 23 K HA 0.469 4.789 4.320 0.000 0.000 0.251 23 K C 0.115 176.848 176.600 0.222 0.000 1.015 23 K CA -0.599 55.819 56.287 0.219 0.000 0.917 23 K CB 0.772 33.331 32.500 0.098 0.000 1.021 23 K HN 0.356 nan 8.250 nan 0.000 0.485 24 I N 2.307 122.900 120.570 0.038 0.000 2.556 24 I HA -0.041 4.129 4.170 0.000 0.000 0.284 24 I C 0.857 176.983 176.117 0.016 0.000 1.114 24 I CA -0.204 60.930 61.300 -0.276 0.000 1.418 24 I CB 0.348 38.314 38.000 -0.056 0.000 1.394 24 I HN 0.681 nan 8.210 nan 0.000 0.552 25 F N 5.615 125.459 119.950 -0.176 0.000 2.187 25 F HA -0.041 4.486 4.527 0.000 0.000 0.295 25 F C 1.274 177.136 175.800 0.103 0.000 1.091 25 F CA 0.750 58.761 58.000 0.018 0.000 1.308 25 F CB 0.262 39.263 39.000 0.002 0.000 1.030 25 F HN 0.518 nan 8.300 nan 0.000 0.487 26 S N -1.573 114.050 115.700 -0.127 0.000 2.556 26 S HA 0.419 4.889 4.470 0.000 0.000 0.271 26 S C -1.631 172.746 174.600 -0.371 0.000 1.135 26 S CA -0.625 57.377 58.200 -0.330 0.000 0.858 26 S CB 1.598 64.683 63.200 -0.192 0.000 1.114 26 S HN 0.234 nan 8.310 nan 0.000 0.468 27 Y N 1.230 121.075 120.300 -0.758 0.000 2.338 27 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 27 Y C -0.971 174.718 175.900 -0.352 0.000 0.968 27 Y CA -0.168 57.581 58.100 -0.585 0.000 1.123 27 Y CB 2.029 39.954 38.460 -0.893 0.000 1.165 27 Y HN 0.856 nan 8.280 nan 0.000 0.452 28 T N 6.414 120.492 114.554 -0.794 0.000 2.807 28 T HA 0.325 4.675 4.350 0.000 0.000 0.279 28 T C -1.296 172.984 174.700 -0.700 0.000 0.993 28 T CA -0.737 61.023 62.100 -0.567 0.000 0.970 28 T CB 1.319 70.006 68.868 -0.301 0.000 0.950 28 T HN 0.697 nan 8.240 nan 0.000 0.441 29 E N 1.733 121.661 120.200 -0.454 0.000 2.248 29 E HA 0.565 4.916 4.350 0.000 0.000 0.267 29 E C -1.267 175.256 176.600 -0.129 0.000 0.877 29 E CA -0.614 55.618 56.400 -0.278 0.000 0.759 29 E CB 1.438 31.074 29.700 -0.107 0.000 1.182 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 3.731 119.377 115.700 -0.089 0.000 2.532 30 S HA 0.343 4.814 4.470 0.000 0.000 0.299 30 S C -0.060 174.525 174.600 -0.025 0.000 1.105 30 S CA -0.741 57.427 58.200 -0.053 0.000 1.018 30 S CB 0.898 64.064 63.200 -0.055 0.000 1.021 30 S HN 0.541 nan 8.310 nan 0.000 0.483 31 L N 3.134 124.348 121.223 -0.015 0.000 2.693 31 L HA 0.702 5.042 4.340 0.000 0.000 0.235 31 L C 0.807 177.673 176.870 -0.006 0.000 1.127 31 L CA -0.193 54.645 54.840 -0.004 0.000 0.914 31 L CB -0.764 41.296 42.059 0.002 0.000 1.193 31 L HN 0.590 nan 8.230 nan 0.000 0.502 32 A N 0.450 123.263 122.820 -0.012 0.000 2.498 32 A HA 0.245 4.565 4.320 0.000 0.000 0.239 32 A C -0.221 177.358 177.584 -0.009 0.000 1.068 32 A CA -0.155 51.875 52.037 -0.011 0.000 0.766 32 A CB -0.605 18.386 19.000 -0.015 0.000 1.003 32 A HN 0.495 nan 8.150 nan 0.000 0.497 33 D N 2.445 122.840 120.400 -0.008 0.000 2.658 33 D HA 0.167 4.807 4.640 0.000 0.000 0.230 33 D C 0.555 176.850 176.300 -0.008 0.000 1.118 33 D CA 1.159 55.155 54.000 -0.007 0.000 0.848 33 D CB 0.262 41.058 40.800 -0.007 0.000 1.160 33 D HN 0.505 nan 8.370 nan 0.000 0.497 34 K N 1.471 121.866 120.400 -0.007 0.000 3.529 34 K HA -0.258 4.062 4.320 0.000 0.000 0.313 34 K C 0.074 176.670 176.600 -0.006 0.000 1.316 34 K CA 0.926 57.208 56.287 -0.008 0.000 0.988 34 K CB -1.304 31.190 32.500 -0.010 0.000 1.252 34 K HN 0.621 nan 8.250 nan 0.000 0.438 35 R N 0.934 121.430 120.500 -0.007 0.000 2.734 35 R HA 0.122 4.462 4.340 0.000 0.000 0.395 35 R C -0.875 175.420 176.300 -0.009 0.000 1.096 35 R CA -0.343 55.752 56.100 -0.008 0.000 1.071 35 R CB 0.581 30.872 30.300 -0.014 0.000 1.348 35 R HN 0.096 nan 8.270 nan 0.000 0.600 36 E N 2.858 123.058 120.200 -0.001 0.000 2.003 36 E HA 0.143 4.493 4.350 0.000 0.000 0.279 36 E C 0.385 176.990 176.600 0.009 0.000 1.132 36 E CA 0.298 56.700 56.400 0.003 0.000 0.888 36 E CB 0.482 30.188 29.700 0.011 0.000 1.056 36 E HN 0.289 nan 8.360 nan 0.000 0.399 37 M N -0.217 119.379 119.600 -0.006 0.000 3.331 37 M HA 0.846 5.326 4.480 0.000 0.000 0.281 37 M C -1.600 174.672 176.300 -0.046 0.000 1.338 37 M CA -1.271 54.026 55.300 -0.005 0.000 0.827 37 M CB 1.482 34.081 32.600 -0.002 0.000 1.674 37 M HN 0.203 nan 8.290 nan 0.000 0.477 38 A N 0.959 123.747 122.820 -0.053 0.000 2.449 38 A HA 0.917 5.237 4.320 0.000 0.000 0.302 38 A C -1.458 176.052 177.584 -0.124 0.000 1.048 38 A CA -0.721 51.223 52.037 -0.155 0.000 0.708 38 A CB 1.604 20.562 19.000 -0.070 0.000 1.274 38 A HN 0.785 nan 8.150 nan 0.000 0.410 39 I N 2.526 122.962 120.570 -0.222 0.000 2.533 39 I HA 0.513 4.684 4.170 0.000 0.000 0.290 39 I C -0.691 175.337 176.117 -0.148 0.000 1.056 39 I CA -0.603 60.622 61.300 -0.124 0.000 1.057 39 I CB 1.996 39.923 38.000 -0.122 0.000 1.240 39 I HN 0.738 nan 8.210 nan 0.000 0.423 40 I N 2.408 122.972 120.570 -0.010 0.000 2.689 40 I HA 0.835 5.005 4.170 0.000 0.000 0.299 40 I C -0.442 175.700 176.117 0.042 0.000 1.059 40 I CA -0.368 60.928 61.300 -0.006 0.000 1.055 40 I CB 2.430 40.467 38.000 0.061 0.000 1.243 40 I HN 0.585 nan 8.210 nan 0.000 0.425 41 T N 0.718 115.251 114.554 -0.036 0.000 2.906 41 T HA 0.704 5.054 4.350 0.000 0.000 0.295 41 T C -0.966 173.696 174.700 -0.063 0.000 1.075 41 T CA -0.520 61.614 62.100 0.056 0.000 1.005 41 T CB 1.709 70.632 68.868 0.091 0.000 1.136 41 T HN 0.458 nan 8.240 nan 0.000 0.498 42 F N 0.964 121.042 119.950 0.214 0.000 2.541 42 F HA 0.500 5.027 4.527 0.000 0.000 0.331 42 F C 1.885 177.727 175.800 0.070 0.000 1.057 42 F CA -1.342 56.788 58.000 0.217 0.000 0.975 42 F CB 1.965 41.084 39.000 0.199 0.000 1.246 42 F HN 0.835 nan 8.300 nan 0.000 0.484 43 K N 0.021 120.524 120.400 0.172 0.000 2.160 43 K HA -0.252 4.068 4.320 0.000 0.000 0.206 43 K C 0.991 177.537 176.600 -0.090 0.000 1.047 43 K CA 2.123 58.313 56.287 -0.162 0.000 0.930 43 K CB -0.577 31.878 32.500 -0.075 0.000 0.720 43 K HN 0.644 nan 8.250 nan 0.000 0.450 44 N N 0.623 119.356 118.700 0.055 0.000 2.609 44 N HA -0.042 4.698 4.740 0.000 0.000 0.190 44 N C 1.227 176.748 175.510 0.019 0.000 1.157 44 N CA 1.216 54.288 53.050 0.037 0.000 0.918 44 N CB 0.159 38.688 38.487 0.071 0.000 0.978 44 N HN 0.580 nan 8.380 nan 0.000 0.448 45 G N -1.446 107.364 108.800 0.016 0.000 2.194 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 45 G C 0.207 175.096 174.900 -0.018 0.000 0.987 45 G CA 0.137 45.228 45.100 -0.015 0.000 0.635 45 G HN 0.816 nan 8.290 nan 0.000 0.520 46 A N 0.519 123.366 122.820 0.046 0.000 2.488 46 A HA 0.615 4.935 4.320 0.000 0.000 0.249 46 A C 0.548 178.013 177.584 -0.198 0.000 1.083 46 A CA 1.496 53.474 52.037 -0.098 0.000 0.768 46 A CB 0.297 19.368 19.000 0.118 0.000 1.017 46 A HN 0.810 nan 8.150 nan 0.000 0.496 47 T N 2.559 116.744 114.554 -0.615 0.000 2.841 47 T HA 0.676 5.026 4.350 0.000 0.000 0.283 47 T C -0.941 173.245 174.700 -0.857 0.000 1.000 47 T CA 0.062 61.883 62.100 -0.465 0.000 0.977 47 T CB 0.521 69.232 68.868 -0.263 0.000 0.979 47 T HN 0.400 nan 8.240 nan 0.000 0.446 48 F N 1.378 121.359 119.950 0.052 0.000 2.613 48 F HA 0.634 5.161 4.527 0.000 0.000 0.314 48 F C 0.062 175.886 175.800 0.041 0.000 1.075 48 F CA -1.089 56.945 58.000 0.057 0.000 0.945 48 F CB 2.068 41.123 39.000 0.091 0.000 1.310 48 F HN 0.513 nan 8.300 nan 0.000 0.467 49 Q N -0.164 119.778 119.800 0.238 0.000 2.495 49 Q HA 0.849 5.190 4.340 0.000 0.000 0.287 49 Q C -2.173 173.922 176.000 0.158 0.000 1.078 49 Q CA -1.160 54.726 55.803 0.138 0.000 0.793 49 Q CB 2.584 31.371 28.738 0.083 0.000 1.459 49 Q HN 0.418 nan 8.270 nan 0.000 0.422 50 V N 1.411 121.395 119.914 0.116 0.000 2.398 50 V HA 0.245 4.365 4.120 0.000 0.000 0.286 50 V C -0.130 176.031 176.094 0.112 0.000 1.026 50 V CA -0.704 61.670 62.300 0.123 0.000 0.868 50 V CB 1.229 33.112 31.823 0.100 0.000 0.982 50 V HN 0.771 nan 8.190 nan 0.000 0.443 51 E N 2.201 122.482 120.200 0.135 0.000 2.437 51 E HA 0.111 4.461 4.350 0.000 0.000 0.263 51 E C -0.477 176.183 176.600 0.100 0.000 1.030 51 E CA -0.210 56.259 56.400 0.115 0.000 0.934 51 E CB 0.885 30.659 29.700 0.122 0.000 0.943 51 E HN 0.473 nan 8.360 nan 0.000 0.444 52 V N 5.114 125.074 119.914 0.077 0.000 2.572 52 V HA 0.063 4.184 4.120 0.000 0.000 0.291 52 V C -1.714 174.434 176.094 0.090 0.000 1.039 52 V CA -1.287 61.050 62.300 0.062 0.000 1.055 52 V CB 0.430 32.271 31.823 0.030 0.000 0.969 52 V HN 0.652 nan 8.190 nan 0.000 0.482 53 P HA 0.113 nan 4.420 nan 0.000 0.264 53 P C 0.153 177.416 177.300 -0.060 0.000 1.236 53 P CA 0.287 63.476 63.100 0.149 0.000 0.811 53 P CB 0.431 32.222 31.700 0.152 0.000 0.840 54 G N 2.468 111.066 108.800 -0.337 0.000 2.448 54 G HA2 0.280 4.240 3.960 0.000 0.000 0.285 54 G HA3 0.280 4.240 3.960 0.000 0.000 0.285 54 G C 1.179 175.723 174.900 -0.594 0.000 1.176 54 G CA -0.174 44.663 45.100 -0.438 0.000 0.852 54 G HN 0.446 nan 8.290 nan 0.000 0.530 55 S N 1.246 116.773 115.700 -0.288 0.000 2.351 55 S HA -0.276 4.194 4.470 0.000 0.000 0.220 55 S C 2.177 176.678 174.600 -0.165 0.000 1.035 55 S CA 2.061 60.153 58.200 -0.181 0.000 1.031 55 S CB -0.619 62.521 63.200 -0.100 0.000 0.928 55 S HN 0.685 nan 8.310 nan 0.000 0.433 56 Q N 2.832 122.540 119.800 -0.154 0.000 2.197 56 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 56 Q C 1.035 177.028 176.000 -0.012 0.000 0.984 56 Q CA 1.556 57.313 55.803 -0.076 0.000 0.869 56 Q CB -1.539 27.163 28.738 -0.060 0.000 0.906 56 Q HN 0.988 nan 8.270 nan 0.000 0.426 57 H N 0.450 119.508 119.070 -0.020 0.000 2.610 57 H HA 0.334 4.890 4.556 0.000 0.000 0.336 57 H C 0.533 175.857 175.328 -0.008 0.000 1.087 57 H CA -0.795 55.242 56.048 -0.020 0.000 1.405 57 H CB 0.836 30.578 29.762 -0.033 0.000 1.460 57 H HN 0.311 nan 8.280 nan 0.000 0.538 58 I N 0.206 120.885 120.570 0.182 0.000 3.205 58 I HA -0.143 4.027 4.170 0.000 0.000 0.287 58 I C 0.190 176.375 176.117 0.113 0.000 1.266 58 I CA -0.192 61.174 61.300 0.109 0.000 1.378 58 I CB 0.554 38.587 38.000 0.056 0.000 1.347 58 I HN 0.583 nan 8.210 nan 0.000 0.603 59 D N 1.826 122.273 120.400 0.077 0.000 2.264 59 D HA -0.130 4.510 4.640 0.000 0.000 0.208 59 D C 2.290 178.609 176.300 0.031 0.000 0.966 59 D CA 1.677 55.714 54.000 0.063 0.000 0.864 59 D CB -0.024 40.805 40.800 0.048 0.000 0.933 59 D HN 0.801 nan 8.370 nan 0.000 0.499 60 S N -0.295 115.416 115.700 0.018 0.000 2.428 60 S HA -0.103 4.367 4.470 0.000 0.000 0.230 60 S C 1.805 176.390 174.600 -0.025 0.000 1.014 60 S CA 0.535 58.738 58.200 0.004 0.000 0.957 60 S CB -0.037 63.169 63.200 0.010 0.000 0.784 60 S HN 0.053 nan 8.310 nan 0.000 0.499 61 Q N 1.437 121.198 119.800 -0.065 0.000 2.172 61 Q HA 0.117 4.457 4.340 0.000 0.000 0.200 61 Q C 2.008 177.888 176.000 -0.201 0.000 0.964 61 Q CA 1.099 56.787 55.803 -0.192 0.000 0.855 61 Q CB -0.224 28.279 28.738 -0.392 0.000 0.918 61 Q HN 0.651 nan 8.270 nan 0.000 0.444 62 K N 0.743 121.098 120.400 -0.076 0.000 2.103 62 K HA -0.151 4.169 4.320 0.000 0.000 0.204 62 K C 1.935 178.546 176.600 0.018 0.000 1.052 62 K CA 1.333 57.636 56.287 0.026 0.000 0.945 62 K CB 0.082 32.650 32.500 0.113 0.000 0.722 62 K HN 0.048 nan 8.250 nan 0.000 0.443 63 K N 0.974 121.380 120.400 0.010 0.000 2.097 63 K HA -0.022 4.299 4.320 0.000 0.000 0.205 63 K C 1.853 178.459 176.600 0.010 0.000 1.050 63 K CA 1.573 57.869 56.287 0.014 0.000 0.938 63 K CB -0.668 31.840 32.500 0.014 0.000 0.718 63 K HN 0.015 nan 8.250 nan 0.000 0.442 64 A N 1.192 124.010 122.820 -0.004 0.000 1.930 64 A HA 0.038 4.358 4.320 0.000 0.000 0.217 64 A C 2.311 179.901 177.584 0.010 0.000 1.175 64 A CA 1.383 53.420 52.037 0.001 0.000 0.627 64 A CB -0.671 18.324 19.000 -0.007 0.000 0.815 64 A HN 0.318 nan 8.150 nan 0.000 0.443 65 I N -0.389 120.182 120.570 0.001 0.000 2.226 65 I HA -0.201 3.969 4.170 0.000 0.000 0.245 65 I C 2.424 178.567 176.117 0.043 0.000 1.100 65 I CA 1.158 62.474 61.300 0.027 0.000 1.374 65 I CB -0.256 37.759 38.000 0.026 0.000 1.057 65 I HN 0.293 nan 8.210 nan 0.000 0.413 66 E N 0.494 120.717 120.200 0.039 0.000 2.077 66 E HA -0.241 4.109 4.350 0.000 0.000 0.193 66 E C 2.127 178.751 176.600 0.040 0.000 0.989 66 E CA 0.993 57.418 56.400 0.043 0.000 0.800 66 E CB -0.405 29.318 29.700 0.037 0.000 0.746 66 E HN 0.429 nan 8.360 nan 0.000 0.452 67 R N 0.268 120.787 120.500 0.032 0.000 2.083 67 R HA -0.153 4.187 4.340 0.000 0.000 0.237 67 R C 2.338 178.659 176.300 0.035 0.000 1.137 67 R CA 1.772 57.888 56.100 0.028 0.000 0.951 67 R CB -0.236 30.076 30.300 0.020 0.000 0.851 67 R HN 0.063 nan 8.270 nan 0.000 0.434 68 M N 1.339 120.963 119.600 0.040 0.000 2.108 68 M HA -0.158 4.322 4.480 0.000 0.000 0.261 68 M C 1.630 177.973 176.300 0.072 0.000 1.066 68 M CA 1.857 57.187 55.300 0.049 0.000 1.107 68 M CB -0.056 32.575 32.600 0.052 0.000 1.356 68 M HN 0.051 nan 8.290 nan 0.000 0.406 69 K N -0.405 120.043 120.400 0.081 0.000 2.148 69 K HA -0.139 4.181 4.320 0.000 0.000 0.204 69 K C 1.571 178.233 176.600 0.104 0.000 1.050 69 K CA 1.401 57.759 56.287 0.117 0.000 0.942 69 K CB -0.286 32.281 32.500 0.112 0.000 0.724 69 K HN 0.374 nan 8.250 nan 0.000 0.446 70 D N 0.120 120.556 120.400 0.061 0.000 2.117 70 D HA -0.098 4.542 4.640 0.000 0.000 0.198 70 D C 1.841 178.150 176.300 0.015 0.000 0.982 70 D CA 1.254 55.272 54.000 0.030 0.000 0.828 70 D CB -0.358 40.455 40.800 0.022 0.000 0.967 70 D HN 0.082 nan 8.370 nan 0.000 0.464 71 T N 1.144 115.714 114.554 0.028 0.000 2.708 71 T HA -0.068 4.282 4.350 0.000 0.000 0.266 71 T C 2.193 176.911 174.700 0.029 0.000 1.037 71 T CA 0.633 62.746 62.100 0.022 0.000 1.146 71 T CB -0.283 68.601 68.868 0.026 0.000 0.865 71 T HN 0.118 nan 8.240 nan 0.000 0.435 72 L N 0.562 121.824 121.223 0.065 0.000 2.083 72 L HA -0.063 4.277 4.340 0.000 0.000 0.209 72 L C 2.916 179.792 176.870 0.009 0.000 1.083 72 L CA 1.252 56.153 54.840 0.101 0.000 0.752 72 L CB -0.581 41.598 42.059 0.200 0.000 0.899 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 R N 0.619 121.045 120.500 -0.124 0.000 2.073 73 R HA -0.197 4.143 4.340 0.000 0.000 0.234 73 R C 2.304 178.470 176.300 -0.224 0.000 1.134 73 R CA 1.743 57.556 56.100 -0.479 0.000 0.952 73 R CB -0.301 29.751 30.300 -0.413 0.000 0.850 73 R HN 0.221 nan 8.270 nan 0.000 0.433 74 I N 1.210 121.713 120.570 -0.111 0.000 2.394 74 I HA -0.108 4.062 4.170 0.000 0.000 0.251 74 I C 2.146 178.227 176.117 -0.061 0.000 1.136 74 I CA 1.309 62.563 61.300 -0.077 0.000 1.425 74 I CB -0.297 37.673 38.000 -0.049 0.000 1.079 74 I HN 0.256 nan 8.210 nan 0.000 0.425 75 A N -0.464 122.339 122.820 -0.027 0.000 1.902 75 A HA -0.279 4.042 4.320 0.000 0.000 0.217 75 A C 2.366 179.935 177.584 -0.024 0.000 1.181 75 A CA 1.874 53.908 52.037 -0.006 0.000 0.623 75 A CB -1.254 17.770 19.000 0.040 0.000 0.818 75 A HN 0.582 nan 8.150 nan 0.000 0.443 76 Y N 0.604 120.836 120.300 -0.112 0.000 2.114 76 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 76 Y C 1.924 177.749 175.900 -0.125 0.000 1.143 76 Y CA 1.896 59.920 58.100 -0.126 0.000 1.135 76 Y CB -0.408 37.942 38.460 -0.183 0.000 0.980 76 Y HN 0.201 nan 8.280 nan 0.000 0.499 77 L N -0.327 120.714 121.223 -0.304 0.000 2.131 77 L HA -0.183 4.157 4.340 0.000 0.000 0.210 77 L C 2.265 178.978 176.870 -0.262 0.000 1.092 77 L CA 1.902 56.552 54.840 -0.316 0.000 0.759 77 L CB -0.897 41.077 42.059 -0.143 0.000 0.903 77 L HN 0.402 nan 8.230 nan 0.000 0.435 78 T N -4.484 109.959 114.554 -0.185 0.000 3.107 78 T HA 0.059 4.410 4.350 0.000 0.000 0.249 78 T C 0.663 175.285 174.700 -0.130 0.000 1.096 78 T CA -0.115 61.908 62.100 -0.130 0.000 1.012 78 T CB -0.050 68.770 68.868 -0.080 0.000 0.977 78 T HN 0.378 nan 8.240 nan 0.000 0.527 79 E N 0.265 120.354 120.200 -0.184 0.000 2.586 79 E HA -0.181 4.169 4.350 0.000 0.000 0.259 79 E C 0.285 176.854 176.600 -0.051 0.000 1.107 79 E CA 0.045 56.363 56.400 -0.138 0.000 0.754 79 E CB -2.062 27.560 29.700 -0.129 0.000 1.335 79 E HN 0.853 nan 8.360 nan 0.000 0.411 80 A N 1.544 124.344 122.820 -0.034 0.000 2.462 80 A HA 0.172 4.492 4.320 0.000 0.000 0.243 80 A C 0.494 178.104 177.584 0.043 0.000 1.076 80 A CA 0.214 52.252 52.037 0.002 0.000 0.773 80 A CB 0.481 19.482 19.000 0.003 0.000 1.010 80 A HN 0.231 nan 8.150 nan 0.000 0.493 81 K N 2.512 122.940 120.400 0.047 0.000 2.349 81 K HA 0.357 4.678 4.320 0.000 0.000 0.288 81 K C -0.372 176.278 176.600 0.082 0.000 1.058 81 K CA -0.338 55.994 56.287 0.076 0.000 0.953 81 K CB 0.658 33.188 32.500 0.050 0.000 0.997 81 K HN 0.648 nan 8.250 nan 0.000 0.477 82 V N 4.005 124.003 119.914 0.138 0.000 2.432 82 V HA 0.146 4.266 4.120 0.000 0.000 0.275 82 V C 0.814 176.916 176.094 0.014 0.000 1.043 82 V CA -0.044 62.315 62.300 0.097 0.000 0.925 82 V CB 1.415 33.345 31.823 0.177 0.000 0.985 82 V HN 1.093 nan 8.190 nan 0.000 0.466 83 E N 5.090 125.279 120.200 -0.017 0.000 2.024 83 E HA 0.119 4.469 4.350 0.000 0.000 0.190 83 E C 0.306 176.854 176.600 -0.086 0.000 0.974 83 E CA 0.671 57.045 56.400 -0.043 0.000 0.810 83 E CB 0.359 30.041 29.700 -0.031 0.000 0.775 83 E HN 0.795 nan 8.360 nan 0.000 0.453 84 K N -0.144 120.201 120.400 -0.092 0.000 2.482 84 K HA 0.536 4.856 4.320 0.000 0.000 0.257 84 K C -1.190 175.319 176.600 -0.152 0.000 0.969 84 K CA -0.636 55.579 56.287 -0.121 0.000 0.842 84 K CB 2.289 34.733 32.500 -0.094 0.000 1.359 84 K HN 0.012 nan 8.250 nan 0.000 0.441 85 L N 1.034 122.141 121.223 -0.193 0.000 2.408 85 L HA 0.476 4.816 4.340 0.000 0.000 0.268 85 L C -1.020 175.738 176.870 -0.187 0.000 0.986 85 L CA -1.031 53.659 54.840 -0.251 0.000 0.820 85 L CB 2.052 43.808 42.059 -0.506 0.000 1.303 85 L HN 0.701 nan 8.230 nan 0.000 0.411 86 c N 4.889 123.361 118.600 -0.214 0.000 2.295 86 c HA 0.832 5.402 4.570 0.000 0.000 0.331 86 c C 0.007 173.895 174.090 -0.336 0.000 1.280 86 c CA -0.373 55.808 56.329 -0.246 0.000 1.746 86 c CB 0.261 42.605 42.510 -0.277 0.000 2.328 86 c HN 0.616 nan 8.230 nan 0.000 0.521 87 V N 3.937 123.677 119.914 -0.290 0.000 3.040 87 V HA 0.709 4.829 4.120 0.000 0.000 0.312 87 V C -1.058 174.819 176.094 -0.362 0.000 1.115 87 V CA -0.831 61.300 62.300 -0.283 0.000 0.998 87 V CB 1.789 33.620 31.823 0.013 0.000 1.042 87 V HN 0.913 nan 8.190 nan 0.000 0.433 88 W N 3.425 124.740 121.300 0.025 0.000 2.342 88 W HA 0.343 5.003 4.660 0.000 0.000 0.310 88 W C 0.766 177.304 176.519 0.031 0.000 1.128 88 W CA -0.170 57.190 57.345 0.025 0.000 1.322 88 W CB 1.181 30.670 29.460 0.047 0.000 1.251 88 W HN 1.055 nan 8.180 nan 0.000 0.439 89 N N 1.353 120.121 118.700 0.113 0.000 2.461 89 N HA -0.186 4.554 4.740 0.000 0.000 0.188 89 N C 0.765 176.423 175.510 0.247 0.000 1.134 89 N CA 0.493 53.564 53.050 0.034 0.000 0.878 89 N CB -0.389 38.019 38.487 -0.132 0.000 0.972 89 N HN 0.320 nan 8.380 nan 0.000 0.456 90 N N -0.379 118.467 118.700 0.242 0.000 2.449 90 N HA -0.028 4.712 4.740 0.000 0.000 0.191 90 N C -0.376 175.243 175.510 0.183 0.000 1.161 90 N CA 0.282 53.445 53.050 0.188 0.000 0.863 90 N CB 0.215 38.794 38.487 0.153 0.000 0.980 90 N HN 0.031 nan 8.380 nan 0.000 0.458 91 K N 0.278 120.828 120.400 0.250 0.000 2.395 91 K HA 0.470 4.790 4.320 0.000 0.000 0.247 91 K C -1.005 175.697 176.600 0.171 0.000 0.973 91 K CA -0.427 55.974 56.287 0.190 0.000 0.828 91 K CB 2.176 34.793 32.500 0.196 0.000 1.272 91 K HN -0.133 nan 8.250 nan 0.000 0.439 92 T N 3.095 117.683 114.554 0.056 0.000 3.109 92 T HA 0.347 4.697 4.350 0.000 0.000 0.311 92 T C -2.410 172.258 174.700 -0.052 0.000 1.011 92 T CA -1.060 61.007 62.100 -0.057 0.000 1.026 92 T CB 1.626 70.436 68.868 -0.095 0.000 1.047 92 T HN 0.424 nan 8.240 nan 0.000 0.448 93 P HA 0.125 nan 4.420 nan 0.000 0.269 93 P C -0.417 176.871 177.300 -0.020 0.000 1.217 93 P CA -0.248 62.761 63.100 -0.152 0.000 0.783 93 P CB 0.466 32.085 31.700 -0.136 0.000 0.898 94 H N -0.443 118.635 119.070 0.013 0.000 3.034 94 H HA 0.261 4.817 4.556 0.000 0.000 0.324 94 H C 0.562 176.032 175.328 0.237 0.000 1.015 94 H CA -0.506 55.634 56.048 0.153 0.000 1.429 94 H CB 0.392 30.280 29.762 0.210 0.000 1.429 94 H HN 0.511 nan 8.280 nan 0.000 0.585 95 A N 4.937 127.990 122.820 0.388 0.000 2.320 95 A HA 0.257 4.577 4.320 0.000 0.000 0.287 95 A C 0.221 177.977 177.584 0.287 0.000 1.181 95 A CA -0.599 51.645 52.037 0.346 0.000 0.831 95 A CB 0.004 19.235 19.000 0.385 0.000 1.102 95 A HN 0.692 nan 8.150 nan 0.000 0.513 96 I N 2.169 122.857 120.570 0.197 0.000 2.556 96 I HA 0.169 4.339 4.170 0.000 0.000 0.284 96 I C 1.293 177.369 176.117 -0.069 0.000 1.114 96 I CA 0.373 61.687 61.300 0.023 0.000 1.418 96 I CB 1.410 39.430 38.000 0.034 0.000 1.394 96 I HN 0.791 nan 8.210 nan 0.000 0.552 97 A N 5.151 127.736 122.820 -0.392 0.000 2.026 97 A HA 0.744 5.064 4.320 0.000 0.000 0.201 97 A C 0.702 178.091 177.584 -0.325 0.000 1.318 97 A CA 0.673 52.322 52.037 -0.646 0.000 0.857 97 A CB 0.316 18.413 19.000 -1.505 0.000 0.939 97 A HN 0.743 nan 8.150 nan 0.000 0.476 98 A N -0.930 121.726 122.820 -0.273 0.000 2.606 98 A HA 0.718 5.038 4.320 0.000 0.000 0.293 98 A C -1.330 176.171 177.584 -0.137 0.000 1.082 98 A CA -0.249 51.689 52.037 -0.166 0.000 0.685 98 A CB 0.854 19.757 19.000 -0.160 0.000 1.284 98 A HN 0.755 nan 8.150 nan 0.000 0.408 99 I N 0.822 121.339 120.570 -0.088 0.000 2.722 99 I HA 0.669 4.839 4.170 0.000 0.000 0.295 99 I C -0.598 175.489 176.117 -0.050 0.000 1.161 99 I CA -0.334 60.921 61.300 -0.074 0.000 1.032 99 I CB 2.321 40.298 38.000 -0.039 0.000 1.244 99 I HN 0.910 nan 8.210 nan 0.000 0.421 100 S N 7.216 122.887 115.700 -0.049 0.000 2.513 100 S HA 0.747 5.217 4.470 0.000 0.000 0.299 100 S C -0.894 173.695 174.600 -0.018 0.000 1.087 100 S CA -0.858 57.322 58.200 -0.032 0.000 1.012 100 S CB 1.937 65.114 63.200 -0.039 0.000 1.044 100 S HN 0.629 nan 8.310 nan 0.000 0.485 101 M N 2.389 121.984 119.600 -0.007 0.000 2.326 101 M HA 0.762 5.243 4.480 0.000 0.000 0.306 101 M C -0.689 175.611 176.300 0.000 0.000 1.054 101 M CA -0.482 54.821 55.300 0.005 0.000 0.922 101 M CB 2.271 34.878 32.600 0.012 0.000 1.632 101 M HN 1.032 nan 8.290 nan 0.000 0.436 102 A N 3.035 125.857 122.820 0.003 0.000 2.589 102 A HA 0.696 5.016 4.320 0.000 0.000 0.296 102 A C -1.645 175.942 177.584 0.004 0.000 1.062 102 A CA -0.881 51.156 52.037 -0.000 0.000 0.686 102 A CB 1.708 20.705 19.000 -0.005 0.000 1.282 102 A HN 0.828 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667