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 1i3g_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPXGA ELVRPGASVK LScKASGXYT FTSXXXXXYW INWVKQRPGQ DATA SEQUENCE GLEWIGNIYP SXXXDSYTNY NQKFKDKATL TVDKSSSTAY MQLSSLTSED DATA SEQUENCE SAVYFcARWX XXXXXXXXXX XXXXXXXXXX XXXXXXGYWG QGTLVTVS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.939 176.000 -0.101 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 2 V N 2.774 122.511 119.914 -0.294 0.000 2.811 2 V HA 0.289 4.408 4.120 -0.000 0.000 0.302 2 V C -0.366 175.601 176.094 -0.210 0.000 1.063 2 V CA 0.592 62.650 62.300 -0.403 0.000 1.088 2 V CB 1.268 32.343 31.823 -1.248 0.000 0.982 2 V HN 0.377 nan 8.190 nan 0.000 0.485 3 Q N 3.499 123.261 119.800 -0.063 0.000 2.284 3 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 3 Q C -1.539 174.489 176.000 0.047 0.000 1.026 3 Q CA -0.594 55.210 55.803 0.002 0.000 0.831 3 Q CB 2.507 31.249 28.738 0.007 0.000 1.322 3 Q HN 0.608 nan 8.270 nan 0.000 0.419 4 L N 3.355 124.612 121.223 0.057 0.000 2.445 4 L HA 0.355 4.695 4.340 -0.000 0.000 0.252 4 L C -0.477 176.424 176.870 0.052 0.000 1.105 4 L CA -0.334 54.539 54.840 0.055 0.000 0.943 4 L CB 1.062 43.147 42.059 0.043 0.000 1.277 4 L HN 0.459 nan 8.230 nan 0.000 0.465 5 Q N 2.749 122.569 119.800 0.034 0.000 2.296 5 Q HA 0.310 4.650 4.340 -0.000 0.000 0.262 5 Q C -0.660 175.365 176.000 0.042 0.000 0.981 5 Q CA 0.107 55.933 55.803 0.038 0.000 0.905 5 Q CB 1.468 30.217 28.738 0.017 0.000 1.186 5 Q HN 0.488 nan 8.270 nan 0.000 0.399 6 Q N 2.835 122.677 119.800 0.069 0.000 2.375 6 Q HA 0.447 4.787 4.340 -0.000 0.000 0.271 6 Q C -2.216 173.830 176.000 0.077 0.000 1.074 6 Q CA -2.063 53.792 55.803 0.087 0.000 0.808 6 Q CB 2.013 30.820 28.738 0.114 0.000 1.327 6 Q HN 0.461 nan 8.270 nan 0.000 0.441 10 A N -0.284 122.559 122.820 0.037 0.000 2.594 10 A HA 0.824 5.143 4.320 -0.000 0.000 0.291 10 A C -1.942 175.664 177.584 0.037 0.000 1.105 10 A CA -0.412 51.647 52.037 0.037 0.000 0.694 10 A CB 1.938 20.956 19.000 0.031 0.000 1.291 10 A HN 0.054 nan 8.150 nan 0.000 0.410 11 E N 0.852 121.075 120.200 0.039 0.000 2.278 11 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 11 E C -1.804 174.813 176.600 0.029 0.000 0.890 11 E CA -0.578 55.840 56.400 0.031 0.000 0.770 11 E CB 2.053 31.769 29.700 0.027 0.000 1.212 11 E HN 0.425 nan 8.360 nan 0.000 0.415 12 L N 3.373 124.609 121.223 0.021 0.000 2.272 12 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 12 L C -0.428 176.450 176.870 0.013 0.000 1.032 12 L CA -0.693 54.159 54.840 0.019 0.000 0.810 12 L CB 1.377 43.446 42.059 0.016 0.000 1.205 12 L HN 0.275 nan 8.230 nan 0.000 0.422 13 V N 4.438 124.360 119.914 0.014 0.000 2.914 13 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 13 V C 0.120 176.218 176.094 0.007 0.000 1.084 13 V CA -1.072 61.232 62.300 0.006 0.000 0.963 13 V CB 2.674 34.497 31.823 0.001 0.000 1.025 13 V HN 0.670 nan 8.190 nan 0.000 0.432 14 R N 2.627 123.128 120.500 0.002 0.000 2.349 14 R HA 0.410 4.750 4.340 -0.000 0.000 0.299 14 R C -2.579 173.722 176.300 0.002 0.000 1.027 14 R CA -1.759 54.343 56.100 0.002 0.000 0.958 14 R CB 1.326 31.625 30.300 -0.002 0.000 1.047 14 R HN 0.448 nan 8.270 nan 0.000 0.468 15 P HA 0.004 nan 4.420 nan 0.000 0.261 15 P C 0.112 177.412 177.300 -0.000 0.000 1.183 15 P CA 1.145 64.249 63.100 0.005 0.000 0.761 15 P CB 0.764 32.468 31.700 0.007 0.000 0.785 16 G N 1.623 110.421 108.800 -0.002 0.000 2.195 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 16 G C 0.491 175.382 174.900 -0.014 0.000 0.984 16 G CA 0.075 45.171 45.100 -0.008 0.000 0.633 16 G HN 0.834 nan 8.290 nan 0.000 0.525 17 A N -0.244 122.567 122.820 -0.015 0.000 2.336 17 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 17 A C 0.697 178.262 177.584 -0.032 0.000 1.266 17 A CA 0.804 52.828 52.037 -0.022 0.000 0.891 17 A CB 0.702 19.690 19.000 -0.020 0.000 1.366 17 A HN 1.048 nan 8.150 nan 0.000 0.507 18 S N -2.133 113.542 115.700 -0.041 0.000 2.648 18 S HA 0.646 5.115 4.470 -0.000 0.000 0.305 18 S C -0.985 173.576 174.600 -0.064 0.000 1.094 18 S CA -0.484 57.681 58.200 -0.058 0.000 0.983 18 S CB 1.653 64.814 63.200 -0.065 0.000 1.101 18 S HN 1.119 nan 8.310 nan 0.000 0.514 19 V N 1.520 121.379 119.914 -0.091 0.000 2.841 19 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 19 V C -1.363 174.658 176.094 -0.123 0.000 1.090 19 V CA -0.704 61.539 62.300 -0.095 0.000 0.930 19 V CB 1.933 33.693 31.823 -0.105 0.000 1.014 19 V HN 0.832 nan 8.190 nan 0.000 0.425 20 K N 6.100 126.446 120.400 -0.089 0.000 2.394 20 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 20 K C -1.501 175.086 176.600 -0.023 0.000 0.967 20 K CA -0.567 55.674 56.287 -0.077 0.000 0.855 20 K CB 1.234 33.693 32.500 -0.070 0.000 1.101 20 K HN 0.692 nan 8.250 nan 0.000 0.433 21 L N 3.258 124.443 121.223 -0.063 0.000 2.309 21 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 21 L C 0.030 176.999 176.870 0.165 0.000 1.036 21 L CA -0.684 54.162 54.840 0.010 0.000 0.806 21 L CB 1.849 43.842 42.059 -0.109 0.000 1.220 21 L HN 0.683 nan 8.230 nan 0.000 0.429 22 S N 0.804 116.637 115.700 0.223 0.000 2.638 22 S HA 0.606 5.076 4.470 -0.000 0.000 0.298 22 S C -0.603 174.102 174.600 0.175 0.000 1.111 22 S CA -0.816 57.467 58.200 0.139 0.000 1.027 22 S CB 1.973 65.229 63.200 0.093 0.000 1.064 22 S HN 0.711 nan 8.310 nan 0.000 0.525 23 c N 2.702 121.324 118.600 0.038 0.000 3.078 23 c HA 0.528 5.098 4.570 -0.000 0.000 0.320 23 c C -0.504 173.546 174.090 -0.067 0.000 1.039 23 c CA -0.613 55.732 56.329 0.027 0.000 1.386 23 c CB -0.599 41.917 42.510 0.011 0.000 1.836 23 c HN 1.070 nan 8.230 nan 0.000 0.514 24 K N 4.129 124.482 120.400 -0.078 0.000 2.276 24 K HA 0.661 4.981 4.320 -0.000 0.000 0.285 24 K C 0.198 176.748 176.600 -0.084 0.000 1.062 24 K CA 0.043 56.251 56.287 -0.132 0.000 0.918 24 K CB 0.960 33.389 32.500 -0.118 0.000 1.055 24 K HN 0.829 nan 8.250 nan 0.000 0.477 25 A N 3.011 125.759 122.820 -0.121 0.000 2.304 25 A HA 0.558 4.877 4.320 -0.000 0.000 0.301 25 A C -0.754 176.741 177.584 -0.148 0.000 1.132 25 A CA -0.452 51.579 52.037 -0.010 0.000 0.819 25 A CB 0.813 19.926 19.000 0.188 0.000 1.094 25 A HN 0.821 nan 8.150 nan 0.000 0.492 26 S N 0.319 115.974 115.700 -0.075 0.000 2.547 26 S HA 0.847 5.317 4.470 -0.000 0.000 0.270 26 S C -0.115 174.461 174.600 -0.040 0.000 1.150 26 S CA 0.105 58.232 58.200 -0.122 0.000 0.850 26 S CB 0.903 64.052 63.200 -0.085 0.000 1.118 26 S HN 2.806 nan 8.310 nan 0.000 0.461 30 T N 3.700 118.354 114.554 0.166 0.000 2.775 30 T HA 0.071 4.421 4.350 -0.000 0.000 0.281 30 T C 0.617 175.356 174.700 0.065 0.000 0.908 30 T CA 0.064 62.214 62.100 0.083 0.000 1.123 30 T CB -0.330 68.630 68.868 0.153 0.000 0.879 30 T HN 0.597 nan 8.240 nan 0.000 0.547 31 F N 3.911 123.649 119.950 -0.354 0.000 2.184 31 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 31 F C 2.462 178.211 175.800 -0.086 0.000 1.076 31 F CA 2.044 59.862 58.000 -0.303 0.000 1.295 31 F CB -0.481 38.343 39.000 -0.293 0.000 1.026 31 F HN 0.610 nan 8.300 nan 0.000 0.494 32 T N -2.921 111.533 114.554 -0.165 0.000 3.088 32 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 32 T C 1.103 175.518 174.700 -0.475 0.000 1.122 32 T CA 0.493 62.358 62.100 -0.392 0.000 1.095 32 T CB -0.482 68.243 68.868 -0.238 0.000 0.930 32 T HN 0.124 nan 8.240 nan 0.000 0.508 40 W N 4.182 125.660 121.300 0.297 0.000 2.181 40 W HA 0.547 5.206 4.660 -0.000 0.000 0.335 40 W C -0.228 176.364 176.519 0.121 0.000 1.310 40 W CA 0.119 57.605 57.345 0.235 0.000 1.226 40 W CB 0.395 29.994 29.460 0.231 0.000 1.155 40 W HN 0.236 nan 8.180 nan 0.000 0.565 41 I N 3.682 124.424 120.570 0.287 0.000 2.378 41 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 41 I C -0.530 175.648 176.117 0.101 0.000 0.992 41 I CA -0.832 60.526 61.300 0.097 0.000 1.154 41 I CB 1.041 39.045 38.000 0.007 0.000 1.315 41 I HN 0.413 nan 8.210 nan 0.000 0.448 42 N N 4.615 123.285 118.700 -0.049 0.000 2.430 42 N HA 0.517 5.256 4.740 -0.000 0.000 0.298 42 N C -1.685 173.652 175.510 -0.288 0.000 1.130 42 N CA -0.531 52.523 53.050 0.006 0.000 0.894 42 N CB 1.263 39.832 38.487 0.135 0.000 1.209 42 N HN 0.361 nan 8.380 nan 0.000 0.503 43 W N 0.807 122.038 121.300 -0.114 0.000 2.587 43 W HA 0.629 5.289 4.660 -0.000 0.000 0.324 43 W C -1.011 175.449 176.519 -0.099 0.000 1.040 43 W CA -0.600 56.686 57.345 -0.097 0.000 1.222 43 W CB 1.289 30.678 29.460 -0.118 0.000 1.381 43 W HN 0.028 nan 8.180 nan 0.000 0.483 44 V N 3.429 123.487 119.914 0.241 0.000 2.656 44 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 44 V C -0.409 175.874 176.094 0.315 0.000 1.051 44 V CA -1.565 60.898 62.300 0.271 0.000 0.893 44 V CB 1.810 33.836 31.823 0.337 0.000 0.999 44 V HN 0.403 nan 8.190 nan 0.000 0.426 45 K N 3.451 123.954 120.400 0.171 0.000 2.182 45 K HA 0.638 4.958 4.320 -0.000 0.000 0.262 45 K C -0.899 175.719 176.600 0.031 0.000 0.957 45 K CA -0.539 55.713 56.287 -0.058 0.000 0.842 45 K CB 1.660 34.108 32.500 -0.087 0.000 1.099 45 K HN 0.799 nan 8.250 nan 0.000 0.438 46 Q N 4.163 123.923 119.800 -0.067 0.000 2.274 46 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 46 Q C -1.495 174.487 176.000 -0.030 0.000 1.015 46 Q CA -0.749 55.085 55.803 0.052 0.000 0.775 46 Q CB 1.560 30.434 28.738 0.228 0.000 1.256 46 Q HN 0.567 nan 8.270 nan 0.000 0.442 47 R N 4.158 124.663 120.500 0.010 0.000 2.445 47 R HA 0.313 4.653 4.340 -0.000 0.000 0.308 47 R C -1.925 174.393 176.300 0.030 0.000 0.961 47 R CA -1.957 54.147 56.100 0.007 0.000 0.862 47 R CB 1.368 31.682 30.300 0.024 0.000 1.144 47 R HN 0.503 nan 8.270 nan 0.000 0.447 48 P HA -0.259 nan 4.420 nan 0.000 0.219 48 P C 1.162 178.479 177.300 0.029 0.000 1.158 48 P CA 1.728 64.845 63.100 0.028 0.000 0.895 48 P CB 0.219 31.933 31.700 0.023 0.000 0.792 49 G N -0.960 107.858 108.800 0.029 0.000 2.404 49 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 49 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 49 G C 0.786 175.706 174.900 0.034 0.000 1.174 49 G CA 0.547 45.664 45.100 0.029 0.000 0.780 49 G HN 0.313 nan 8.290 nan 0.000 0.537 50 Q N 0.215 120.041 119.800 0.043 0.000 2.293 50 Q HA 0.557 4.897 4.340 -0.000 0.000 0.216 50 Q C 0.651 176.686 176.000 0.058 0.000 1.003 50 Q CA -0.380 55.454 55.803 0.052 0.000 0.995 50 Q CB -0.058 28.719 28.738 0.064 0.000 1.172 50 Q HN 0.104 nan 8.270 nan 0.000 0.518 51 G N -0.097 108.744 108.800 0.067 0.000 2.485 51 G HA2 0.440 4.400 3.960 -0.000 0.000 0.260 51 G HA3 0.440 4.400 3.960 -0.000 0.000 0.260 51 G C -0.337 174.627 174.900 0.106 0.000 1.459 51 G CA -0.824 44.320 45.100 0.073 0.000 1.060 51 G HN 0.350 nan 8.290 nan 0.000 0.546 52 L N -0.479 120.820 121.223 0.126 0.000 2.375 52 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 52 L C 0.210 177.212 176.870 0.219 0.000 1.107 52 L CA -0.214 54.740 54.840 0.190 0.000 0.806 52 L CB 1.455 43.647 42.059 0.221 0.000 1.146 52 L HN 0.513 nan 8.230 nan 0.000 0.447 53 E N 1.048 121.400 120.200 0.254 0.000 2.263 53 E HA 0.163 4.513 4.350 -0.000 0.000 0.268 53 E C -1.807 174.983 176.600 0.315 0.000 0.884 53 E CA -0.745 55.830 56.400 0.293 0.000 0.766 53 E CB 1.393 31.277 29.700 0.307 0.000 1.196 53 E HN 0.467 nan 8.360 nan 0.000 0.416 54 W N 6.859 128.249 121.300 0.150 0.000 2.311 54 W HA 0.272 4.931 4.660 -0.001 0.000 0.310 54 W C -0.057 176.503 176.519 0.068 0.000 1.274 54 W CA -0.158 57.250 57.345 0.106 0.000 1.215 54 W CB 0.486 30.008 29.460 0.103 0.000 1.227 54 W HN 0.661 nan 8.180 nan 0.000 0.523 55 I N 4.669 124.941 120.570 -0.497 0.000 2.429 55 I HA 0.286 4.456 4.170 -0.000 0.000 0.247 55 I C 1.464 177.085 176.117 -0.826 0.000 1.099 55 I CA 1.052 61.942 61.300 -0.684 0.000 1.422 55 I CB -0.461 37.169 38.000 -0.615 0.000 1.112 55 I HN 0.585 nan 8.210 nan 0.000 0.430 56 G N 0.576 108.564 108.800 -1.354 0.000 2.317 56 G HA2 0.212 4.172 3.960 -0.000 0.000 0.293 56 G HA3 0.212 4.172 3.960 -0.000 0.000 0.293 56 G C -1.966 172.550 174.900 -0.640 0.000 1.287 56 G CA -0.549 43.732 45.100 -1.364 0.000 0.850 56 G HN 0.383 nan 8.290 nan 0.000 0.515 57 N N -1.736 116.861 118.700 -0.172 0.000 2.732 57 N HA 0.746 5.486 4.740 -0.000 0.000 0.259 57 N C -1.547 174.135 175.510 0.286 0.000 1.402 57 N CA -1.055 52.135 53.050 0.233 0.000 0.829 57 N CB 2.918 41.705 38.487 0.499 0.000 1.495 57 N HN 0.804 nan 8.380 nan 0.000 0.511 58 I N 0.272 121.093 120.570 0.418 0.000 2.752 58 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 58 I C -1.876 174.345 176.117 0.173 0.000 1.219 58 I CA -0.845 60.636 61.300 0.302 0.000 1.030 58 I CB 2.143 40.247 38.000 0.172 0.000 1.259 58 I HN 0.704 nan 8.210 nan 0.000 0.423 59 Y N 9.392 129.501 120.300 -0.319 0.000 2.434 59 Y HA 0.472 5.021 4.550 -0.000 0.000 0.341 59 Y C -2.118 173.545 175.900 -0.395 0.000 0.965 59 Y CA -2.230 55.409 58.100 -0.768 0.000 1.205 59 Y CB 1.081 38.734 38.460 -1.345 0.000 1.121 59 Y HN 0.427 nan 8.280 nan 0.000 0.507 60 P HA -0.194 nan 4.420 nan 0.000 0.218 60 P C 0.393 177.458 177.300 -0.391 0.000 1.154 60 P CA 1.710 64.481 63.100 -0.548 0.000 0.872 60 P CB 0.202 31.291 31.700 -1.019 0.000 0.790 66 S N -0.497 115.230 115.700 0.046 0.000 3.587 66 S HA -0.281 4.189 4.470 -0.000 0.000 0.337 66 S C -0.050 174.615 174.600 0.107 0.000 1.119 66 S CA 0.377 58.617 58.200 0.066 0.000 0.976 66 S CB -2.464 60.775 63.200 0.066 0.000 0.922 66 S HN 0.651 nan 8.310 nan 0.000 0.503 67 Y N 2.748 123.076 120.300 0.046 0.000 2.425 67 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 67 Y C 0.817 176.813 175.900 0.159 0.000 1.157 67 Y CA 0.962 59.123 58.100 0.102 0.000 1.372 67 Y CB 0.668 39.192 38.460 0.107 0.000 1.253 67 Y HN 0.329 nan 8.280 nan 0.000 0.536 68 T N 3.373 117.785 114.554 -0.236 0.000 2.893 68 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 68 T C -1.139 173.450 174.700 -0.185 0.000 1.028 68 T CA -1.217 60.802 62.100 -0.135 0.000 0.995 68 T CB 1.484 70.148 68.868 -0.340 0.000 1.051 68 T HN 0.628 nan 8.240 nan 0.000 0.470 69 N N 1.463 120.096 118.700 -0.110 0.000 2.354 69 N HA 0.424 5.164 4.740 -0.000 0.000 0.287 69 N C -1.677 173.675 175.510 -0.265 0.000 1.016 69 N CA -0.417 52.639 53.050 0.010 0.000 0.871 69 N CB 1.998 40.669 38.487 0.305 0.000 1.299 69 N HN 0.606 nan 8.380 nan 0.000 0.482 70 Y N 0.132 120.475 120.300 0.071 0.000 2.524 70 Y HA 0.270 4.820 4.550 -0.000 0.000 0.344 70 Y C 0.707 176.654 175.900 0.079 0.000 1.012 70 Y CA -1.019 57.053 58.100 -0.046 0.000 1.068 70 Y CB 1.189 39.650 38.460 0.002 0.000 1.249 70 Y HN 0.437 nan 8.280 nan 0.000 0.468 71 N N 1.307 120.145 118.700 0.230 0.000 2.518 71 N HA -0.007 4.733 4.740 -0.000 0.000 0.266 71 N C 0.413 176.107 175.510 0.306 0.000 1.196 71 N CA 0.120 53.397 53.050 0.377 0.000 0.947 71 N CB 1.365 40.148 38.487 0.493 0.000 1.098 71 N HN 0.654 nan 8.380 nan 0.000 0.450 72 Q N 2.114 122.056 119.800 0.238 0.000 2.226 72 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 72 Q C 1.398 177.433 176.000 0.059 0.000 0.975 72 Q CA 1.352 57.236 55.803 0.135 0.000 0.866 72 Q CB -0.082 28.721 28.738 0.108 0.000 0.915 72 Q HN 0.695 nan 8.270 nan 0.000 0.440 73 K N -1.034 119.392 120.400 0.043 0.000 2.288 73 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 73 K C 0.210 176.589 176.600 -0.369 0.000 1.048 73 K CA 0.791 56.961 56.287 -0.195 0.000 0.956 73 K CB 0.215 32.535 32.500 -0.299 0.000 0.746 73 K HN 0.181 nan 8.250 nan 0.000 0.461 74 F N -0.337 119.633 119.950 0.032 0.000 2.798 74 F HA 0.251 4.778 4.527 -0.000 0.000 0.328 74 F C 1.527 177.267 175.800 -0.100 0.000 1.098 74 F CA -0.487 57.509 58.000 -0.007 0.000 1.172 74 F CB 0.453 39.469 39.000 0.026 0.000 1.072 74 F HN -0.157 nan 8.300 nan 0.000 0.555 75 K N 0.888 121.306 120.400 0.031 0.000 2.015 75 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 75 K C 1.284 177.685 176.600 -0.332 0.000 1.052 75 K CA 2.389 58.536 56.287 -0.234 0.000 0.937 75 K CB -0.093 32.336 32.500 -0.118 0.000 0.719 75 K HN 0.077 nan 8.250 nan 0.000 0.446 76 D N -0.555 119.738 120.400 -0.179 0.000 2.333 76 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 76 D C 1.544 177.767 176.300 -0.129 0.000 0.984 76 D CA 0.611 54.514 54.000 -0.162 0.000 0.873 76 D CB 0.256 40.994 40.800 -0.105 0.000 0.935 76 D HN 0.272 nan 8.370 nan 0.000 0.521 77 K N 0.296 120.643 120.400 -0.088 0.000 2.167 77 K HA 0.084 4.403 4.320 -0.000 0.000 0.203 77 K C 0.404 176.976 176.600 -0.047 0.000 1.052 77 K CA 0.366 56.632 56.287 -0.035 0.000 0.956 77 K CB 0.405 32.927 32.500 0.036 0.000 0.735 77 K HN -0.035 nan 8.250 nan 0.000 0.451 78 A N -0.130 122.642 122.820 -0.080 0.000 2.413 78 A HA 0.508 4.828 4.320 -0.000 0.000 0.307 78 A C -1.008 176.466 177.584 -0.184 0.000 1.087 78 A CA -0.579 51.392 52.037 -0.110 0.000 0.750 78 A CB 1.940 20.908 19.000 -0.052 0.000 1.296 78 A HN 0.073 nan 8.150 nan 0.000 0.423 79 T N 1.074 115.563 114.554 -0.109 0.000 2.886 79 T HA 0.577 4.926 4.350 -0.000 0.000 0.292 79 T C -1.670 173.060 174.700 0.049 0.000 1.012 79 T CA -0.293 61.791 62.100 -0.027 0.000 0.982 79 T CB 0.425 69.255 68.868 -0.063 0.000 1.018 79 T HN 0.423 nan 8.240 nan 0.000 0.451 80 L N 4.731 126.085 121.223 0.218 0.000 2.322 80 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 80 L C 0.515 177.464 176.870 0.130 0.000 1.014 80 L CA -0.107 54.797 54.840 0.107 0.000 0.815 80 L CB 1.821 43.924 42.059 0.073 0.000 1.247 80 L HN 0.952 nan 8.230 nan 0.000 0.421 81 T N 0.365 115.010 114.554 0.151 0.000 2.841 81 T HA 0.918 5.268 4.350 -0.000 0.000 0.296 81 T C -0.556 174.304 174.700 0.268 0.000 1.166 81 T CA -0.678 61.528 62.100 0.177 0.000 1.007 81 T CB 1.700 70.654 68.868 0.144 0.000 1.253 81 T HN 0.480 nan 8.240 nan 0.000 0.511 82 V N -2.096 117.973 119.914 0.258 0.000 3.160 82 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 82 V C -1.555 174.716 176.094 0.294 0.000 1.181 82 V CA -0.887 61.605 62.300 0.319 0.000 1.047 82 V CB 2.174 34.178 31.823 0.302 0.000 1.068 82 V HN 1.055 nan 8.190 nan 0.000 0.441 83 D N 0.457 121.024 120.400 0.278 0.000 2.443 83 D HA 0.338 4.978 4.640 -0.000 0.000 0.281 83 D C 0.767 177.114 176.300 0.079 0.000 1.210 83 D CA -0.391 53.721 54.000 0.188 0.000 0.875 83 D CB 1.300 42.262 40.800 0.271 0.000 1.125 83 D HN 0.665 nan 8.370 nan 0.000 0.503 84 K N -0.187 120.300 120.400 0.145 0.000 2.173 84 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 84 K C 1.910 178.507 176.600 -0.006 0.000 1.046 84 K CA 1.893 58.262 56.287 0.136 0.000 0.929 84 K CB 0.131 32.707 32.500 0.126 0.000 0.720 84 K HN 0.329 nan 8.250 nan 0.000 0.453 85 S N -0.000 115.690 115.700 -0.016 0.000 2.428 85 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 85 S C 1.786 176.331 174.600 -0.093 0.000 1.014 85 S CA 1.234 59.409 58.200 -0.042 0.000 0.957 85 S CB -0.024 63.166 63.200 -0.016 0.000 0.784 85 S HN 0.287 nan 8.310 nan 0.000 0.499 86 S N -0.447 115.175 115.700 -0.128 0.000 2.559 86 S HA 0.383 4.853 4.470 -0.000 0.000 0.226 86 S C 0.552 174.937 174.600 -0.358 0.000 1.000 86 S CA 0.151 58.248 58.200 -0.172 0.000 0.948 86 S CB -0.132 63.016 63.200 -0.088 0.000 0.870 86 S HN 0.335 nan 8.310 nan 0.000 0.497 87 S N 1.149 116.496 115.700 -0.588 0.000 3.641 87 S HA -0.125 4.345 4.470 -0.000 0.000 0.346 87 S C -0.005 173.815 174.600 -1.300 0.000 1.074 87 S CA 1.015 58.374 58.200 -1.400 0.000 1.026 87 S CB -2.066 60.544 63.200 -0.983 0.000 0.908 87 S HN 0.803 nan 8.310 nan 0.000 0.479 88 T N 1.554 115.682 114.554 -0.709 0.000 2.823 88 T HA 0.727 5.076 4.350 -0.000 0.000 0.279 88 T C 0.086 174.628 174.700 -0.263 0.000 0.998 88 T CA 0.078 61.892 62.100 -0.477 0.000 0.994 88 T CB 1.856 70.412 68.868 -0.520 0.000 0.960 88 T HN 0.508 nan 8.240 nan 0.000 0.448 89 A N 2.699 125.455 122.820 -0.107 0.000 2.324 89 A HA 0.818 5.138 4.320 -0.000 0.000 0.330 89 A C -1.484 176.114 177.584 0.024 0.000 1.165 89 A CA -0.618 51.518 52.037 0.164 0.000 0.813 89 A CB 0.545 19.773 19.000 0.379 0.000 1.197 89 A HN 0.804 nan 8.150 nan 0.000 0.484 90 Y N 0.185 120.656 120.300 0.285 0.000 2.570 90 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 90 Y C 0.014 175.796 175.900 -0.198 0.000 1.014 90 Y CA -0.743 57.406 58.100 0.083 0.000 1.063 90 Y CB 2.406 40.875 38.460 0.015 0.000 1.272 90 Y HN 0.744 nan 8.280 nan 0.000 0.477 91 M N 2.063 121.448 119.600 -0.358 0.000 2.324 91 M HA 0.475 4.955 4.480 -0.000 0.000 0.288 91 M C -2.167 173.884 176.300 -0.415 0.000 1.097 91 M CA -0.299 54.606 55.300 -0.659 0.000 0.928 91 M CB 2.073 33.756 32.600 -1.528 0.000 1.648 91 M HN 0.785 nan 8.290 nan 0.000 0.460 92 Q N 4.182 123.808 119.800 -0.289 0.000 2.353 92 Q HA 0.721 5.061 4.340 -0.000 0.000 0.268 92 Q C -1.679 174.193 176.000 -0.212 0.000 1.045 92 Q CA -0.765 54.906 55.803 -0.220 0.000 0.811 92 Q CB 3.101 31.750 28.738 -0.148 0.000 1.305 92 Q HN 0.708 nan 8.270 nan 0.000 0.447 93 L N 1.130 122.232 121.223 -0.201 0.000 2.354 93 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 93 L C -0.246 176.563 176.870 -0.101 0.000 1.005 93 L CA -0.544 54.205 54.840 -0.151 0.000 0.819 93 L CB 2.072 44.019 42.059 -0.187 0.000 1.311 93 L HN 0.708 nan 8.230 nan 0.000 0.423 94 S N -0.833 114.827 115.700 -0.068 0.000 2.709 94 S HA 0.562 5.032 4.470 -0.000 0.000 0.302 94 S C 0.038 174.619 174.600 -0.032 0.000 1.127 94 S CA -0.688 57.480 58.200 -0.053 0.000 0.905 94 S CB 1.701 64.867 63.200 -0.056 0.000 1.151 94 S HN 0.554 nan 8.310 nan 0.000 0.510 95 S N 0.055 115.738 115.700 -0.027 0.000 3.549 95 S HA -0.123 4.347 4.470 -0.000 0.000 0.366 95 S C 0.216 174.813 174.600 -0.005 0.000 1.012 95 S CA 0.250 58.439 58.200 -0.017 0.000 1.141 95 S CB -1.908 61.281 63.200 -0.019 0.000 0.910 95 S HN 0.597 nan 8.310 nan 0.000 0.471 96 L N 1.211 122.432 121.223 -0.004 0.000 2.506 96 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 96 L C 1.186 178.068 176.870 0.020 0.000 1.228 96 L CA 0.786 55.634 54.840 0.013 0.000 0.850 96 L CB 0.361 42.425 42.059 0.008 0.000 1.110 96 L HN 0.569 nan 8.230 nan 0.000 0.496 97 T N -2.738 111.837 114.554 0.035 0.000 2.778 97 T HA 0.227 4.577 4.350 -0.000 0.000 0.293 97 T C 0.885 175.612 174.700 0.045 0.000 1.144 97 T CA -0.126 61.993 62.100 0.032 0.000 1.010 97 T CB 1.331 70.214 68.868 0.025 0.000 1.325 97 T HN 0.557 nan 8.240 nan 0.000 0.515 98 S N 0.036 115.759 115.700 0.038 0.000 2.400 98 S HA -0.170 4.299 4.470 -0.000 0.000 0.232 98 S C 1.424 176.058 174.600 0.056 0.000 1.025 98 S CA 1.536 59.761 58.200 0.043 0.000 0.993 98 S CB -0.972 62.247 63.200 0.032 0.000 0.808 98 S HN 0.801 nan 8.310 nan 0.000 0.478 99 E N 1.175 121.409 120.200 0.057 0.000 2.401 99 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 99 E C 0.839 177.507 176.600 0.113 0.000 1.023 99 E CA 1.009 57.451 56.400 0.071 0.000 0.859 99 E CB -0.162 29.572 29.700 0.056 0.000 0.780 99 E HN 0.650 nan 8.360 nan 0.000 0.523 100 D N 0.290 120.769 120.400 0.132 0.000 2.339 100 D HA 0.037 4.677 4.640 -0.000 0.000 0.217 100 D C -0.041 176.401 176.300 0.236 0.000 1.050 100 D CA 0.224 54.355 54.000 0.219 0.000 0.856 100 D CB 0.409 41.323 40.800 0.191 0.000 0.922 100 D HN -0.098 nan 8.370 nan 0.000 0.518 101 S N 0.837 116.621 115.700 0.140 0.000 2.488 101 S HA 0.501 4.971 4.470 -0.000 0.000 0.278 101 S C 0.297 174.934 174.600 0.062 0.000 1.259 101 S CA -0.317 57.952 58.200 0.114 0.000 1.061 101 S CB 1.200 64.443 63.200 0.070 0.000 0.910 101 S HN 0.352 nan 8.310 nan 0.000 0.491 102 A N 3.202 126.035 122.820 0.021 0.000 2.410 102 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 102 A C -1.513 175.932 177.584 -0.233 0.000 1.077 102 A CA -0.698 51.245 52.037 -0.157 0.000 0.610 102 A CB 0.556 19.355 19.000 -0.335 0.000 1.371 102 A HN 0.512 nan 8.150 nan 0.000 0.510 103 V N 0.829 120.553 119.914 -0.316 0.000 2.394 103 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 103 V C -1.333 174.444 176.094 -0.528 0.000 1.031 103 V CA -0.093 62.001 62.300 -0.343 0.000 0.881 103 V CB 0.740 32.372 31.823 -0.318 0.000 0.982 103 V HN 0.638 nan 8.190 nan 0.000 0.451 104 Y N 4.590 124.751 120.300 -0.230 0.000 2.335 104 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 104 Y C -0.362 175.471 175.900 -0.111 0.000 0.977 104 Y CA -0.569 57.507 58.100 -0.041 0.000 1.114 104 Y CB 1.459 39.982 38.460 0.106 0.000 1.182 104 Y HN 0.499 nan 8.280 nan 0.000 0.463 105 F N 2.384 122.538 119.950 0.340 0.000 2.495 105 F HA 0.556 5.083 4.527 -0.001 0.000 0.327 105 F C -0.103 175.599 175.800 -0.162 0.000 1.103 105 F CA -1.366 56.737 58.000 0.170 0.000 0.949 105 F CB 1.231 40.431 39.000 0.334 0.000 1.142 105 F HN 0.510 nan 8.300 nan 0.000 0.457 106 c N 1.684 120.116 118.600 -0.280 0.000 2.329 106 c HA 1.001 5.570 4.570 -0.000 0.000 0.329 106 c C -0.203 173.573 174.090 -0.522 0.000 1.275 106 c CA -0.551 55.240 56.329 -0.897 0.000 1.726 106 c CB -0.097 41.561 42.510 -1.421 0.000 2.291 106 c HN 1.082 nan 8.230 nan 0.000 0.514 107 A N 3.672 126.134 122.820 -0.597 0.000 2.594 107 A HA 1.052 5.372 4.320 -0.000 0.000 0.291 107 A C -0.656 176.735 177.584 -0.321 0.000 1.105 107 A CA -0.929 50.769 52.037 -0.564 0.000 0.694 107 A CB 1.559 19.759 19.000 -1.334 0.000 1.291 107 A HN 1.175 nan 8.150 nan 0.000 0.410 108 R N -0.835 119.550 120.500 -0.192 0.000 2.869 108 R HA 0.691 5.030 4.340 -0.000 0.000 0.263 108 R C -0.475 175.877 176.300 0.087 0.000 1.066 108 R CA -0.617 55.476 56.100 -0.011 0.000 0.960 108 R CB -0.018 30.248 30.300 -0.057 0.000 1.221 108 R HN 0.999 nan 8.270 nan 0.000 0.474 138 Y N -0.528 119.688 120.300 -0.140 0.000 2.361 138 Y HA 0.626 5.176 4.550 -0.000 0.000 0.328 138 Y C -1.075 174.849 175.900 0.041 0.000 1.044 138 Y CA -1.388 56.676 58.100 -0.059 0.000 1.085 138 Y CB 1.333 39.684 38.460 -0.182 0.000 1.194 138 Y HN 0.073 nan 8.280 nan 0.000 0.438 139 W N 1.581 122.862 121.300 -0.031 0.000 2.570 139 W HA 0.719 5.379 4.660 0.001 0.000 0.337 139 W C 0.566 177.096 176.519 0.018 0.000 1.067 139 W CA -0.904 56.411 57.345 -0.051 0.000 1.229 139 W CB 1.595 30.944 29.460 -0.185 0.000 1.355 139 W HN 0.667 nan 8.180 nan 0.000 0.555 140 G N 0.801 109.766 108.800 0.275 0.000 2.621 140 G HA2 0.099 4.059 3.960 -0.000 0.000 0.271 140 G HA3 0.099 4.059 3.960 -0.000 0.000 0.271 140 G C 0.411 175.550 174.900 0.399 0.000 1.236 140 G CA -0.317 44.933 45.100 0.250 0.000 0.958 140 G HN 0.447 nan 8.290 nan 0.000 0.512 141 Q N -0.399 119.585 119.800 0.306 0.000 2.297 141 Q HA 0.148 4.488 4.340 -0.000 0.000 0.204 141 Q C 1.371 177.630 176.000 0.432 0.000 0.962 141 Q CA 1.012 57.015 55.803 0.333 0.000 0.879 141 Q CB -0.099 28.749 28.738 0.183 0.000 0.947 141 Q HN 1.145 nan 8.270 nan 0.000 0.462 142 G N 0.192 109.152 108.800 0.268 0.000 2.690 142 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 142 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 142 G C -0.760 174.071 174.900 -0.114 0.000 1.277 142 G CA -0.361 44.567 45.100 -0.287 0.000 0.799 142 G HN 0.068 nan 8.290 nan 0.000 0.613 143 T N 0.957 115.439 114.554 -0.119 0.000 2.879 143 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 143 T C -0.220 174.487 174.700 0.011 0.000 0.993 143 T CA -0.462 61.644 62.100 0.010 0.000 0.975 143 T CB 1.679 70.606 68.868 0.099 0.000 0.981 143 T HN 1.119 nan 8.240 nan 0.000 0.439 144 L N 5.352 126.582 121.223 0.012 0.000 2.325 144 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 144 L C -0.609 176.306 176.870 0.075 0.000 1.089 144 L CA -0.081 54.773 54.840 0.025 0.000 0.836 144 L CB 0.204 42.271 42.059 0.013 0.000 1.184 144 L HN 0.438 nan 8.230 nan 0.000 0.444 145 V N 4.833 124.831 119.914 0.140 0.000 2.385 145 V HA 0.398 4.517 4.120 -0.000 0.000 0.269 145 V C 0.234 176.395 176.094 0.111 0.000 1.043 145 V CA -0.305 62.082 62.300 0.146 0.000 0.906 145 V CB 1.149 33.116 31.823 0.240 0.000 0.995 145 V HN 0.842 nan 8.190 nan 0.000 0.467 146 T N 4.723 119.319 114.554 0.070 0.000 2.791 146 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 146 T C -0.253 174.474 174.700 0.045 0.000 0.999 146 T CA -0.402 61.730 62.100 0.054 0.000 0.952 146 T CB 1.425 70.317 68.868 0.039 0.000 0.938 146 T HN 0.283 nan 8.240 nan 0.000 0.444 147 V N 4.566 124.508 119.914 0.048 0.000 2.368 147 V HA 0.622 4.742 4.120 -0.000 0.000 0.266 147 V C 0.434 176.544 176.094 0.028 0.000 1.045 147 V CA -0.256 62.066 62.300 0.036 0.000 0.899 147 V CB 0.150 31.998 31.823 0.041 0.000 1.006 147 V HN 1.099 nan 8.190 nan 0.000 0.470 148 S N 0.000 115.712 115.700 0.021 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 148 S CA 0.000 58.210 58.200 0.017 0.000 1.107 148 S CB 0.000 63.210 63.200 0.017 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517