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 3fl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSXXXX XXSNYcNLMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 2.325 122.532 120.200 0.011 0.000 2.360 2 E HA 0.137 4.488 4.350 0.001 0.000 0.269 2 E C -0.025 176.588 176.600 0.022 0.000 1.022 2 E CA -0.146 56.263 56.400 0.015 0.000 0.887 2 E CB 0.694 30.402 29.700 0.013 0.000 0.990 2 E HN 0.527 nan 8.360 nan 0.000 0.426 3 T N 1.152 115.721 114.554 0.026 0.000 2.802 3 T HA 0.226 4.576 4.350 0.001 0.000 0.305 3 T C 1.264 175.992 174.700 0.047 0.000 1.053 3 T CA -0.100 62.019 62.100 0.031 0.000 1.058 3 T CB 1.267 70.153 68.868 0.029 0.000 0.988 3 T HN 0.595 nan 8.240 nan 0.000 0.539 4 A N 1.417 124.266 122.820 0.048 0.000 1.902 4 A HA 0.182 4.502 4.320 0.001 0.000 0.217 4 A C 2.683 180.329 177.584 0.103 0.000 1.181 4 A CA 1.818 53.896 52.037 0.068 0.000 0.623 4 A CB -1.535 17.494 19.000 0.049 0.000 0.818 4 A HN 1.256 nan 8.150 nan 0.000 0.443 5 A N -0.229 122.635 122.820 0.074 0.000 1.898 5 A HA 0.201 4.521 4.320 0.001 0.000 0.216 5 A C 2.483 180.151 177.584 0.141 0.000 1.181 5 A CA 1.994 54.083 52.037 0.086 0.000 0.620 5 A CB -0.952 18.069 19.000 0.036 0.000 0.819 5 A HN 1.043 nan 8.150 nan 0.000 0.442 6 A N -0.358 122.519 122.820 0.095 0.000 1.968 6 A HA -0.095 4.226 4.320 0.001 0.000 0.217 6 A C 2.104 179.740 177.584 0.087 0.000 1.169 6 A CA 1.777 53.865 52.037 0.085 0.000 0.638 6 A CB -0.396 18.633 19.000 0.047 0.000 0.812 6 A HN 0.553 nan 8.150 nan 0.000 0.446 7 K N -1.253 119.201 120.400 0.090 0.000 2.097 7 K HA -0.165 4.155 4.320 0.001 0.000 0.206 7 K C 1.778 178.423 176.600 0.076 0.000 1.049 7 K CA 1.632 57.956 56.287 0.061 0.000 0.933 7 K CB -0.331 32.208 32.500 0.063 0.000 0.717 7 K HN 0.414 nan 8.250 nan 0.000 0.442 8 F N 2.196 122.172 119.950 0.044 0.000 2.134 8 F HA -0.130 4.397 4.527 0.000 0.000 0.299 8 F C 1.811 177.659 175.800 0.080 0.000 1.097 8 F CA 1.639 59.708 58.000 0.115 0.000 1.264 8 F CB 0.028 39.097 39.000 0.115 0.000 1.001 8 F HN 0.122 nan 8.300 nan 0.000 0.479 9 E N -0.030 120.321 120.200 0.253 0.000 2.072 9 E HA -0.248 4.103 4.350 0.001 0.000 0.191 9 E C 2.311 178.878 176.600 -0.054 0.000 0.985 9 E CA 1.131 57.605 56.400 0.124 0.000 0.801 9 E CB -0.270 29.521 29.700 0.150 0.000 0.750 9 E HN 0.402 nan 8.360 nan 0.000 0.452 10 R N 1.055 121.516 120.500 -0.064 0.000 2.075 10 R HA -0.163 4.177 4.340 0.001 0.000 0.232 10 R C 1.993 178.158 176.300 -0.224 0.000 1.126 10 R CA 1.563 57.597 56.100 -0.110 0.000 0.963 10 R CB 0.058 30.313 30.300 -0.075 0.000 0.858 10 R HN 0.190 nan 8.270 nan 0.000 0.435 11 Q N -1.474 118.100 119.800 -0.376 0.000 2.331 11 Q HA -0.052 4.288 4.340 0.001 0.000 0.203 11 Q C 0.821 176.301 176.000 -0.866 0.000 0.944 11 Q CA 0.717 56.140 55.803 -0.632 0.000 0.892 11 Q CB 0.481 28.685 28.738 -0.891 0.000 0.983 11 Q HN 0.561 nan 8.270 nan 0.000 0.482 12 H N -1.886 116.928 119.070 -0.427 0.000 3.643 12 H HA 0.250 4.806 4.556 0.001 0.000 0.256 12 H C 0.101 175.257 175.328 -0.287 0.000 1.107 12 H CA 0.014 55.782 56.048 -0.466 0.000 1.175 12 H CB 0.902 30.081 29.762 -0.971 0.000 1.519 12 H HN 0.087 nan 8.280 nan 0.000 0.565 13 M N 1.315 120.843 119.600 -0.120 0.000 2.209 13 M HA 0.221 4.701 4.480 0.001 0.000 0.355 13 M C -0.465 175.827 176.300 -0.013 0.000 1.171 13 M CA -0.057 55.242 55.300 -0.001 0.000 1.069 13 M CB 1.447 34.090 32.600 0.071 0.000 1.622 13 M HN 0.014 nan 8.290 nan 0.000 0.459 14 D N 1.639 122.042 120.400 0.005 0.000 2.978 14 D HA 0.196 4.836 4.640 0.001 0.000 0.268 14 D C -1.022 175.285 176.300 0.011 0.000 1.252 14 D CA -0.041 53.958 54.000 -0.002 0.000 0.771 14 D CB 0.713 41.504 40.800 -0.016 0.000 1.361 14 D HN 0.379 nan 8.370 nan 0.000 0.558 15 S N 1.220 116.933 115.700 0.021 0.000 2.516 15 S HA 0.470 4.940 4.470 0.001 0.000 0.282 15 S C 0.223 174.834 174.600 0.019 0.000 1.286 15 S CA -0.124 58.092 58.200 0.026 0.000 1.066 15 S CB 0.737 63.957 63.200 0.034 0.000 0.884 15 S HN 0.558 nan 8.310 nan 0.000 0.491 24 N N 0.629 119.381 118.700 0.087 0.000 2.276 24 N HA 0.072 4.813 4.740 0.001 0.000 0.212 24 N C 1.308 176.856 175.510 0.062 0.000 1.127 24 N CA 0.032 53.125 53.050 0.071 0.000 0.834 24 N CB -0.132 38.379 38.487 0.039 0.000 1.014 24 N HN 0.596 nan 8.380 nan 0.000 0.491 25 Y N 1.271 121.558 120.300 -0.022 0.000 2.097 25 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 25 Y C 2.295 178.147 175.900 -0.081 0.000 1.152 25 Y CA 1.718 59.776 58.100 -0.069 0.000 1.136 25 Y CB -0.477 37.937 38.460 -0.076 0.000 0.975 25 Y HN 0.156 nan 8.280 nan 0.000 0.498 26 c N 1.214 119.869 118.600 0.091 0.000 2.413 26 c HA -0.214 4.357 4.570 0.001 0.000 0.276 26 c C 2.513 176.529 174.090 -0.123 0.000 1.236 26 c CA 1.349 57.657 56.329 -0.034 0.000 1.735 26 c CB -1.458 41.136 42.510 0.140 0.000 2.031 26 c HN 0.668 nan 8.230 nan 0.000 0.474 27 N N 1.143 119.872 118.700 0.049 0.000 2.060 27 N HA -0.139 4.602 4.740 0.001 0.000 0.195 27 N C 1.475 176.961 175.510 -0.039 0.000 1.028 27 N CA 1.434 54.539 53.050 0.091 0.000 0.861 27 N CB -0.663 37.885 38.487 0.103 0.000 1.029 27 N HN 0.437 nan 8.380 nan 0.000 0.428 28 L N 0.171 121.318 121.223 -0.126 0.000 2.044 28 L HA -0.021 4.319 4.340 0.001 0.000 0.205 28 L C 2.364 179.082 176.870 -0.254 0.000 1.075 28 L CA 0.941 55.680 54.840 -0.168 0.000 0.747 28 L CB -0.274 41.675 42.059 -0.183 0.000 0.903 28 L HN 0.107 nan 8.230 nan 0.000 0.435 29 M N -1.441 117.881 119.600 -0.464 0.000 2.175 29 M HA -0.057 4.423 4.480 0.001 0.000 0.264 29 M C 1.240 177.403 176.300 -0.228 0.000 1.063 29 M CA 1.140 56.107 55.300 -0.555 0.000 1.119 29 M CB -0.657 31.189 32.600 -1.257 0.000 1.377 29 M HN 0.120 nan 8.290 nan 0.000 0.415 34 N N 0.919 119.634 118.700 0.024 0.000 2.741 34 N HA -0.168 4.573 4.740 0.001 0.000 0.250 34 N C 0.434 175.964 175.510 0.033 0.000 1.115 34 N CA 0.954 54.022 53.050 0.030 0.000 0.724 34 N CB -1.421 37.080 38.487 0.024 0.000 1.090 34 N HN 0.338 nan 8.380 nan 0.000 0.558 35 L N -0.233 121.010 121.223 0.032 0.000 2.611 35 L HA 0.108 4.449 4.340 0.001 0.000 0.229 35 L C 1.482 178.399 176.870 0.078 0.000 1.137 35 L CA 1.181 56.038 54.840 0.029 0.000 0.901 35 L CB -0.115 41.935 42.059 -0.014 0.000 1.098 35 L HN 0.261 nan 8.230 nan 0.000 0.456 36 T N -6.296 108.322 114.554 0.107 0.000 3.170 36 T HA 0.137 4.488 4.350 0.001 0.000 0.288 36 T C 1.318 176.151 174.700 0.223 0.000 0.992 36 T CA -0.458 61.755 62.100 0.187 0.000 0.909 36 T CB 0.437 69.436 68.868 0.218 0.000 1.133 36 T HN -0.003 nan 8.240 nan 0.000 0.530 37 K N 1.580 122.063 120.400 0.139 0.000 2.001 37 K HA -0.142 4.179 4.320 0.001 0.000 0.214 37 K C 0.878 177.577 176.600 0.164 0.000 1.050 37 K CA 2.126 58.495 56.287 0.136 0.000 0.934 37 K CB 0.007 32.548 32.500 0.069 0.000 0.718 37 K HN 0.313 nan 8.250 nan 0.000 0.443 38 D N -1.475 118.930 120.400 0.008 0.000 2.469 38 D HA 0.082 4.723 4.640 0.001 0.000 0.213 38 D C 0.039 175.922 176.300 -0.694 0.000 1.135 38 D CA 0.089 53.964 54.000 -0.209 0.000 0.834 38 D CB 0.893 41.617 40.800 -0.128 0.000 1.009 38 D HN 0.051 nan 8.370 nan 0.000 0.507 39 R N -0.190 120.060 120.500 -0.416 0.000 2.709 39 R HA 0.273 4.613 4.340 0.001 0.000 0.270 39 R C -1.646 174.661 176.300 0.013 0.000 1.038 39 R CA -0.527 55.347 56.100 -0.377 0.000 0.872 39 R CB 1.124 31.285 30.300 -0.232 0.000 1.259 39 R HN -0.082 nan 8.270 nan 0.000 0.473 40 c N 2.865 121.530 118.600 0.108 0.000 2.442 40 c HA 0.258 4.828 4.570 0.001 0.000 0.362 40 c C 0.680 174.867 174.090 0.161 0.000 1.242 40 c CA -0.481 55.965 56.329 0.195 0.000 1.741 40 c CB -0.384 42.211 42.510 0.142 0.000 2.378 40 c HN 0.562 nan 8.230 nan 0.000 0.549 41 K N 4.538 125.049 120.400 0.184 0.000 2.472 41 K HA 0.020 4.341 4.320 0.001 0.000 0.280 41 K C -1.407 175.322 176.600 0.215 0.000 1.028 41 K CA -0.635 55.731 56.287 0.133 0.000 1.045 41 K CB 0.734 33.280 32.500 0.076 0.000 0.902 41 K HN 0.375 nan 8.250 nan 0.000 0.478 42 P HA -0.153 nan 4.420 nan 0.000 0.217 42 P C -0.244 177.164 177.300 0.179 0.000 1.150 42 P CA 0.758 63.936 63.100 0.130 0.000 0.832 42 P CB 0.082 31.819 31.700 0.062 0.000 0.787 43 V N -4.534 115.454 119.914 0.123 0.000 3.012 43 V HA 0.804 4.925 4.120 0.001 0.000 0.307 43 V C -1.410 174.667 176.094 -0.028 0.000 1.166 43 V CA -1.097 61.253 62.300 0.083 0.000 0.974 43 V CB 2.192 34.039 31.823 0.041 0.000 1.040 43 V HN -0.040 nan 8.190 nan 0.000 0.428 44 N N 0.583 119.213 118.700 -0.117 0.000 2.710 44 N HA 0.751 5.492 4.740 0.001 0.000 0.257 44 N C -1.383 173.870 175.510 -0.429 0.000 1.327 44 N CA -0.063 52.793 53.050 -0.323 0.000 0.861 44 N CB 2.759 40.993 38.487 -0.422 0.000 1.532 44 N HN 0.998 nan 8.380 nan 0.000 0.499 45 T N 1.546 115.673 114.554 -0.711 0.000 2.861 45 T HA 0.588 4.939 4.350 0.001 0.000 0.287 45 T C -1.301 172.882 174.700 -0.862 0.000 1.003 45 T CA -0.222 61.440 62.100 -0.730 0.000 0.977 45 T CB 0.371 68.565 68.868 -1.124 0.000 0.996 45 T HN 0.273 nan 8.240 nan 0.000 0.448 46 F N 1.267 121.027 119.950 -0.316 0.000 2.522 46 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 46 F C -0.083 175.415 175.800 -0.503 0.000 1.077 46 F CA -0.970 56.861 58.000 -0.282 0.000 0.944 46 F CB 1.679 40.658 39.000 -0.035 0.000 1.175 46 F HN 0.173 nan 8.300 nan 0.000 0.468 47 V N 2.861 122.636 119.914 -0.231 0.000 2.495 47 V HA 0.256 4.376 4.120 0.001 0.000 0.298 47 V C 0.093 176.016 176.094 -0.285 0.000 1.031 47 V CA -0.679 61.462 62.300 -0.265 0.000 0.871 47 V CB 1.478 33.283 31.823 -0.029 0.000 0.988 47 V HN 0.757 nan 8.190 nan 0.000 0.432 48 H N 1.357 120.463 119.070 0.061 0.000 2.549 48 H HA 0.304 4.860 4.556 0.000 0.000 0.279 48 H C 0.512 175.856 175.328 0.026 0.000 1.018 48 H CA -0.213 55.854 56.048 0.033 0.000 1.175 48 H CB 0.573 30.328 29.762 -0.012 0.000 1.485 48 H HN 0.576 nan 8.280 nan 0.000 0.543 49 E N 1.412 121.668 120.200 0.093 0.000 2.369 49 E HA 0.101 4.452 4.350 0.001 0.000 0.255 49 E C 0.739 177.374 176.600 0.058 0.000 1.172 49 E CA -0.248 56.192 56.400 0.066 0.000 0.932 49 E CB 1.000 30.727 29.700 0.045 0.000 1.040 49 E HN 0.240 nan 8.360 nan 0.000 0.454 50 S N 0.131 115.858 115.700 0.045 0.000 2.580 50 S HA -0.028 4.443 4.470 0.001 0.000 0.266 50 S C 1.128 175.748 174.600 0.033 0.000 1.354 50 S CA -0.565 57.658 58.200 0.038 0.000 1.008 50 S CB 0.507 63.725 63.200 0.029 0.000 0.898 50 S HN 0.486 nan 8.310 nan 0.000 0.555 51 L N 1.897 123.138 121.223 0.030 0.000 2.093 51 L HA 0.094 4.434 4.340 0.001 0.000 0.208 51 L C 2.561 179.440 176.870 0.015 0.000 1.085 51 L CA 2.274 57.129 54.840 0.024 0.000 0.755 51 L CB -1.615 40.457 42.059 0.023 0.000 0.904 51 L HN 0.941 nan 8.230 nan 0.000 0.435 52 A N -0.790 122.039 122.820 0.015 0.000 1.902 52 A HA -0.217 4.103 4.320 0.001 0.000 0.217 52 A C 2.010 179.598 177.584 0.007 0.000 1.181 52 A CA 1.884 53.927 52.037 0.009 0.000 0.623 52 A CB -0.831 18.177 19.000 0.012 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.443 53 D N -0.426 119.983 120.400 0.014 0.000 2.178 53 D HA -0.080 4.560 4.640 0.001 0.000 0.201 53 D C 2.013 178.315 176.300 0.003 0.000 0.980 53 D CA 1.238 55.247 54.000 0.014 0.000 0.842 53 D CB -0.235 40.579 40.800 0.023 0.000 0.948 53 D HN 0.231 nan 8.370 nan 0.000 0.472 54 V N 0.652 120.570 119.914 0.006 0.000 2.453 54 V HA -0.203 3.917 4.120 0.001 0.000 0.247 54 V C 2.404 178.481 176.094 -0.029 0.000 1.048 54 V CA 1.395 63.694 62.300 -0.002 0.000 1.049 54 V CB -0.411 31.422 31.823 0.016 0.000 0.672 54 V HN 0.175 nan 8.190 nan 0.000 0.457 55 Q N -0.138 119.646 119.800 -0.027 0.000 2.119 55 Q HA -0.115 4.225 4.340 0.001 0.000 0.201 55 Q C 2.391 178.350 176.000 -0.069 0.000 0.972 55 Q CA 1.539 57.313 55.803 -0.048 0.000 0.847 55 Q CB -0.379 28.343 28.738 -0.028 0.000 0.903 55 Q HN 0.665 nan 8.270 nan 0.000 0.433 56 A N 0.397 123.188 122.820 -0.049 0.000 2.024 56 A HA -0.137 4.184 4.320 0.001 0.000 0.220 56 A C 2.254 179.773 177.584 -0.107 0.000 1.164 56 A CA 1.076 53.079 52.037 -0.057 0.000 0.643 56 A CB -0.595 18.393 19.000 -0.020 0.000 0.806 56 A HN 0.221 nan 8.150 nan 0.000 0.451 57 V N -0.772 119.077 119.914 -0.108 0.000 2.453 57 V HA -0.348 3.773 4.120 0.001 0.000 0.252 57 V C 2.314 178.263 176.094 -0.241 0.000 1.068 57 V CA 1.915 64.130 62.300 -0.142 0.000 1.070 57 V CB -1.233 30.538 31.823 -0.087 0.000 0.664 57 V HN 0.708 nan 8.190 nan 0.000 0.461 58 c N -0.622 117.783 118.600 -0.326 0.000 2.485 58 c HA -0.001 4.570 4.570 0.001 0.000 0.283 58 c C 2.491 176.072 174.090 -0.848 0.000 1.478 58 c CA 1.095 57.014 56.329 -0.683 0.000 1.741 58 c CB -1.491 40.742 42.510 -0.462 0.000 1.675 58 c HN 0.545 nan 8.230 nan 0.000 0.573 59 S N -1.128 114.299 115.700 -0.454 0.000 2.701 59 S HA 0.149 4.620 4.470 0.001 0.000 0.242 59 S C 1.089 175.599 174.600 -0.149 0.000 1.025 59 S CA -0.131 57.923 58.200 -0.245 0.000 1.016 59 S CB 0.099 63.240 63.200 -0.099 0.000 0.977 59 S HN 0.675 nan 8.310 nan 0.000 0.546 60 Q N 0.683 120.344 119.800 -0.232 0.000 3.080 60 Q HA 0.358 4.699 4.340 0.001 0.000 0.219 60 Q C -0.116 175.756 176.000 -0.215 0.000 1.169 60 Q CA -0.514 54.970 55.803 -0.532 0.000 0.315 60 Q CB 0.023 28.101 28.738 -1.101 0.000 5.814 60 Q HN -0.092 nan 8.270 nan 0.000 0.319 61 K N 2.741 122.942 120.400 -0.331 0.000 2.310 61 K HA 0.136 4.456 4.320 0.001 0.000 0.290 61 K C -0.949 175.632 176.600 -0.031 0.000 1.077 61 K CA 0.118 56.413 56.287 0.014 0.000 0.922 61 K CB -0.258 32.273 32.500 0.052 0.000 1.057 61 K HN 0.430 nan 8.250 nan 0.000 0.479 62 N N 3.072 121.711 118.700 -0.102 0.000 2.470 62 N HA 0.144 4.885 4.740 0.001 0.000 0.268 62 N C -0.455 174.870 175.510 -0.309 0.000 1.136 62 N CA -0.362 52.373 53.050 -0.526 0.000 0.961 62 N CB 0.634 38.940 38.487 -0.301 0.000 1.067 62 N HN 0.284 nan 8.380 nan 0.000 0.468 63 V N 0.232 119.937 119.914 -0.348 0.000 3.181 63 V HA 0.813 4.934 4.120 0.001 0.000 0.308 63 V C -0.384 175.605 176.094 -0.174 0.000 1.214 63 V CA -1.225 60.960 62.300 -0.191 0.000 1.053 63 V CB 1.026 32.766 31.823 -0.140 0.000 1.069 63 V HN 0.669 nan 8.190 nan 0.000 0.441 64 A N 0.656 123.410 122.820 -0.110 0.000 2.388 64 A HA 0.629 4.950 4.320 0.001 0.000 0.257 64 A C 0.407 177.949 177.584 -0.071 0.000 1.095 64 A CA -0.147 51.840 52.037 -0.083 0.000 0.791 64 A CB -0.035 18.932 19.000 -0.055 0.000 1.029 64 A HN 1.196 nan 8.150 nan 0.000 0.489 65 c N 1.437 120.004 118.600 -0.056 0.000 2.563 65 c HA 0.214 4.784 4.570 0.001 0.000 0.358 65 c C 2.097 176.178 174.090 -0.015 0.000 1.336 65 c CA -0.414 55.898 56.329 -0.028 0.000 2.454 65 c CB 0.276 42.778 42.510 -0.014 0.000 2.448 65 c HN 1.085 nan 8.230 nan 0.000 0.670 66 K N 1.471 121.876 120.400 0.009 0.000 2.103 66 K HA -0.152 4.168 4.320 0.001 0.000 0.207 66 K C 1.518 178.117 176.600 -0.001 0.000 1.048 66 K CA 1.922 58.215 56.287 0.010 0.000 0.930 66 K CB -0.143 32.379 32.500 0.037 0.000 0.716 66 K HN 0.775 nan 8.250 nan 0.000 0.444 67 N N -0.627 118.067 118.700 -0.010 0.000 2.449 67 N HA 0.013 4.754 4.740 0.001 0.000 0.191 67 N C 0.842 176.336 175.510 -0.026 0.000 1.161 67 N CA 0.944 53.980 53.050 -0.023 0.000 0.863 67 N CB 0.452 38.911 38.487 -0.047 0.000 0.980 67 N HN 0.244 nan 8.380 nan 0.000 0.458 68 G N -0.890 107.896 108.800 -0.024 0.000 2.199 68 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 68 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 68 G C -0.133 174.750 174.900 -0.029 0.000 0.982 68 G CA 0.184 45.269 45.100 -0.025 0.000 0.632 68 G HN 0.513 nan 8.290 nan 0.000 0.529 69 Q N 0.165 119.945 119.800 -0.033 0.000 2.454 69 Q HA 0.458 4.799 4.340 0.001 0.000 0.247 69 Q C 1.517 177.496 176.000 -0.036 0.000 1.028 69 Q CA 0.854 56.639 55.803 -0.030 0.000 0.910 69 Q CB 0.471 29.190 28.738 -0.032 0.000 1.276 69 Q HN 0.471 nan 8.270 nan 0.000 0.489 70 T N -2.420 112.118 114.554 -0.028 0.000 3.176 70 T HA 0.078 4.429 4.350 0.001 0.000 0.263 70 T C 0.281 174.951 174.700 -0.051 0.000 1.021 70 T CA -0.403 61.669 62.100 -0.047 0.000 0.905 70 T CB -0.129 68.720 68.868 -0.031 0.000 1.057 70 T HN 0.602 nan 8.240 nan 0.000 0.558 71 N N 0.174 118.867 118.700 -0.013 0.000 2.328 71 N HA 0.177 4.917 4.740 0.001 0.000 0.247 71 N C -0.384 175.130 175.510 0.007 0.000 1.165 71 N CA -0.489 52.605 53.050 0.074 0.000 0.873 71 N CB -0.742 37.846 38.487 0.168 0.000 1.125 71 N HN 0.270 nan 8.380 nan 0.000 0.513 72 c N 0.467 118.974 118.600 -0.155 0.000 2.382 72 c HA 0.557 5.127 4.570 0.001 0.000 0.363 72 c C -0.595 173.223 174.090 -0.453 0.000 1.213 72 c CA -0.223 56.015 56.329 -0.152 0.000 2.363 72 c CB -0.297 42.149 42.510 -0.106 0.000 2.397 72 c HN 0.429 nan 8.230 nan 0.000 0.573 73 Y N 0.733 120.979 120.300 -0.090 0.000 2.457 73 Y HA 0.434 4.984 4.550 0.001 0.000 0.343 73 Y C -0.059 175.756 175.900 -0.140 0.000 0.994 73 Y CA -0.386 57.650 58.100 -0.107 0.000 1.031 73 Y CB 1.248 39.641 38.460 -0.113 0.000 1.246 73 Y HN 0.629 nan 8.280 nan 0.000 0.449 74 Q N 2.291 122.071 119.800 -0.033 0.000 2.282 74 Q HA 0.537 4.878 4.340 0.001 0.000 0.260 74 Q C -0.689 175.274 176.000 -0.062 0.000 0.964 74 Q CA -0.906 54.864 55.803 -0.056 0.000 0.880 74 Q CB 1.417 30.114 28.738 -0.070 0.000 1.286 74 Q HN 0.771 nan 8.270 nan 0.000 0.445 75 S N 3.073 118.771 115.700 -0.003 0.000 2.549 75 S HA 0.070 4.541 4.470 0.001 0.000 0.279 75 S C 0.420 175.123 174.600 0.173 0.000 1.321 75 S CA -0.420 57.788 58.200 0.014 0.000 1.054 75 S CB 0.332 63.564 63.200 0.053 0.000 0.899 75 S HN 0.668 nan 8.310 nan 0.000 0.497 76 Y N 2.342 122.728 120.300 0.143 0.000 2.224 76 Y HA 0.029 4.580 4.550 0.001 0.000 0.289 76 Y C 1.646 177.697 175.900 0.252 0.000 1.146 76 Y CA 0.394 58.582 58.100 0.146 0.000 1.182 76 Y CB -0.684 37.828 38.460 0.088 0.000 0.983 76 Y HN 0.587 nan 8.280 nan 0.000 0.524 77 S N -0.858 115.041 115.700 0.332 0.000 2.681 77 S HA 0.391 4.862 4.470 0.001 0.000 0.299 77 S C 0.112 174.654 174.600 -0.096 0.000 1.113 77 S CA -0.716 57.577 58.200 0.155 0.000 1.013 77 S CB 1.371 64.625 63.200 0.090 0.000 1.076 77 S HN 0.270 nan 8.310 nan 0.000 0.534 78 T N 0.091 114.435 114.554 -0.351 0.000 2.899 78 T HA 0.583 4.934 4.350 0.001 0.000 0.295 78 T C -0.232 174.387 174.700 -0.136 0.000 1.033 78 T CA -0.409 61.442 62.100 -0.415 0.000 1.084 78 T CB 0.004 68.670 68.868 -0.338 0.000 0.979 78 T HN 0.453 nan 8.240 nan 0.000 0.532 79 M N 1.888 121.439 119.600 -0.081 0.000 2.530 79 M HA 0.375 4.855 4.480 0.001 0.000 0.307 79 M C 0.157 176.463 176.300 0.010 0.000 1.161 79 M CA -0.916 54.377 55.300 -0.012 0.000 0.903 79 M CB 2.583 35.192 32.600 0.015 0.000 1.711 79 M HN 0.781 nan 8.290 nan 0.000 0.451 80 S N 3.459 119.184 115.700 0.042 0.000 2.510 80 S HA 0.595 5.066 4.470 0.001 0.000 0.279 80 S C -0.586 174.076 174.600 0.104 0.000 1.284 80 S CA -0.533 57.721 58.200 0.090 0.000 1.059 80 S CB -0.195 63.075 63.200 0.118 0.000 0.901 80 S HN 0.580 nan 8.310 nan 0.000 0.491 81 I N 1.421 122.048 120.570 0.095 0.000 3.279 81 I HA 0.729 4.900 4.170 0.001 0.000 0.315 81 I C -1.022 175.141 176.117 0.077 0.000 1.187 81 I CA -0.881 60.391 61.300 -0.047 0.000 0.953 81 I CB 2.294 40.280 38.000 -0.023 0.000 1.279 81 I HN 0.376 nan 8.210 nan 0.000 0.465 82 T N 1.258 115.844 114.554 0.053 0.000 2.928 82 T HA 0.370 4.721 4.350 0.001 0.000 0.296 82 T C -1.318 173.451 174.700 0.114 0.000 1.000 82 T CA -0.422 61.765 62.100 0.144 0.000 0.989 82 T CB 1.294 70.291 68.868 0.215 0.000 1.005 82 T HN 0.513 nan 8.240 nan 0.000 0.442 83 D N 1.654 122.103 120.400 0.081 0.000 2.177 83 D HA 0.424 5.065 4.640 0.001 0.000 0.247 83 D C -0.482 175.888 176.300 0.116 0.000 1.063 83 D CA -0.205 53.823 54.000 0.047 0.000 0.867 83 D CB 1.371 42.194 40.800 0.037 0.000 1.168 83 D HN 0.472 nan 8.370 nan 0.000 0.445 84 c N 2.550 121.210 118.600 0.099 0.000 2.345 84 c HA 0.564 5.134 4.570 0.001 0.000 0.323 84 c C 0.364 174.581 174.090 0.212 0.000 1.276 84 c CA -0.655 55.772 56.329 0.163 0.000 1.543 84 c CB 0.389 42.936 42.510 0.061 0.000 2.211 84 c HN 0.459 nan 8.230 nan 0.000 0.493 85 R N 1.500 122.181 120.500 0.303 0.000 2.621 85 R HA 0.366 4.706 4.340 0.001 0.000 0.292 85 R C -0.442 175.989 176.300 0.218 0.000 0.969 85 R CA -0.349 55.894 56.100 0.237 0.000 0.887 85 R CB 1.007 31.381 30.300 0.124 0.000 1.180 85 R HN 0.747 nan 8.270 nan 0.000 0.450 86 E N 1.405 121.638 120.200 0.054 0.000 2.415 86 E HA 0.004 4.354 4.350 0.001 0.000 0.263 86 E C -0.035 176.472 176.600 -0.156 0.000 0.995 86 E CA 0.280 56.508 56.400 -0.287 0.000 0.915 86 E CB 0.711 30.265 29.700 -0.243 0.000 0.951 86 E HN 0.665 nan 8.360 nan 0.000 0.449 87 T N 0.272 114.713 114.554 -0.188 0.000 2.726 87 T HA 0.150 4.501 4.350 0.001 0.000 0.294 87 T C 1.348 176.004 174.700 -0.073 0.000 1.013 87 T CA -0.324 61.726 62.100 -0.083 0.000 0.996 87 T CB 1.246 70.077 68.868 -0.061 0.000 1.016 87 T HN 0.489 nan 8.240 nan 0.000 0.529 88 G N 0.145 108.921 108.800 -0.039 0.000 2.422 88 G HA2 -0.127 3.834 3.960 0.001 0.000 0.218 88 G HA3 -0.127 3.834 3.960 0.001 0.000 0.218 88 G C 1.618 176.498 174.900 -0.033 0.000 1.140 88 G CA 0.681 45.763 45.100 -0.029 0.000 0.775 88 G HN 0.775 nan 8.290 nan 0.000 0.545 89 S N 0.139 115.817 115.700 -0.037 0.000 2.470 89 S HA 0.151 4.621 4.470 0.001 0.000 0.225 89 S C 1.398 175.970 174.600 -0.047 0.000 1.006 89 S CA 0.245 58.425 58.200 -0.034 0.000 0.934 89 S CB -0.032 63.151 63.200 -0.028 0.000 0.778 89 S HN 0.296 nan 8.310 nan 0.000 0.517 90 S N 2.148 117.801 115.700 -0.079 0.000 2.810 90 S HA -0.009 4.461 4.470 0.001 0.000 0.329 90 S C -0.232 174.334 174.600 -0.056 0.000 1.231 90 S CA 0.302 58.438 58.200 -0.106 0.000 1.042 90 S CB -0.095 62.978 63.200 -0.211 0.000 0.756 90 S HN 0.496 nan 8.310 nan 0.000 0.504 91 K N 4.382 124.764 120.400 -0.029 0.000 2.615 91 K HA 0.208 4.528 4.320 0.001 0.000 0.249 91 K C -1.224 175.406 176.600 0.051 0.000 0.977 91 K CA -0.763 55.534 56.287 0.017 0.000 0.833 91 K CB 0.766 33.268 32.500 0.004 0.000 1.208 91 K HN 0.672 nan 8.250 nan 0.000 0.443 92 Y N 5.813 126.101 120.300 -0.019 0.000 2.702 92 Y HA 0.044 4.594 4.550 -0.000 0.000 0.336 92 Y C -1.505 174.394 175.900 -0.002 0.000 1.235 92 Y CA -0.581 57.517 58.100 -0.003 0.000 1.492 92 Y CB 0.821 39.283 38.460 0.004 0.000 1.308 92 Y HN 0.520 nan 8.280 nan 0.000 0.589 93 P HA 0.090 nan 4.420 nan 0.000 0.253 93 P C -1.249 175.791 177.300 -0.433 0.000 1.459 93 P CA 0.356 62.725 63.100 -1.218 0.000 0.908 93 P CB -0.180 30.909 31.700 -1.019 0.000 1.470 94 N N -0.215 118.354 118.700 -0.217 0.000 2.914 94 N HA 0.164 4.904 4.740 0.001 0.000 0.304 94 N C -0.383 175.097 175.510 -0.050 0.000 1.727 94 N CA -0.465 52.523 53.050 -0.104 0.000 0.986 94 N CB 0.040 38.479 38.487 -0.081 0.000 1.297 94 N HN 0.073 nan 8.380 nan 0.000 0.490 95 c N 1.377 119.974 118.600 -0.006 0.000 2.679 95 c HA 0.550 5.121 4.570 0.001 0.000 0.417 95 c C 0.984 175.051 174.090 -0.039 0.000 1.302 95 c CA -0.381 55.950 56.329 0.002 0.000 1.973 95 c CB -0.863 41.755 42.510 0.179 0.000 2.715 95 c HN 0.572 nan 8.230 nan 0.000 0.628 96 A N 2.548 125.217 122.820 -0.252 0.000 2.488 96 A HA 0.798 5.119 4.320 0.001 0.000 0.298 96 A C -1.554 175.772 177.584 -0.430 0.000 1.044 96 A CA -0.394 51.547 52.037 -0.161 0.000 0.693 96 A CB 0.831 19.773 19.000 -0.097 0.000 1.272 96 A HN 0.786 nan 8.150 nan 0.000 0.402 97 Y N 0.517 120.840 120.300 0.038 0.000 2.512 97 Y HA 0.571 5.124 4.550 0.005 0.000 0.348 97 Y C 0.161 176.094 175.900 0.055 0.000 0.990 97 Y CA -0.682 57.448 58.100 0.051 0.000 1.033 97 Y CB 2.354 40.855 38.460 0.068 0.000 1.259 97 Y HN 0.747 nan 8.280 nan 0.000 0.461 98 K N 1.077 121.600 120.400 0.206 0.000 2.156 98 K HA 0.545 4.866 4.320 0.001 0.000 0.271 98 K C -1.067 175.641 176.600 0.180 0.000 0.995 98 K CA -0.309 56.065 56.287 0.145 0.000 0.890 98 K CB 0.964 33.521 32.500 0.095 0.000 1.073 98 K HN 0.678 nan 8.250 nan 0.000 0.454 99 T N 3.169 117.815 114.554 0.153 0.000 2.758 99 T HA 0.283 4.634 4.350 0.001 0.000 0.285 99 T C -1.024 173.736 174.700 0.101 0.000 0.981 99 T CA -0.475 61.721 62.100 0.159 0.000 0.965 99 T CB 1.350 70.323 68.868 0.174 0.000 0.927 99 T HN 0.599 nan 8.240 nan 0.000 0.448 100 T N 3.540 118.150 114.554 0.093 0.000 2.847 100 T HA 0.397 4.747 4.350 0.001 0.000 0.291 100 T C -0.363 174.364 174.700 0.045 0.000 0.998 100 T CA -0.753 61.382 62.100 0.059 0.000 0.967 100 T CB 1.734 70.638 68.868 0.059 0.000 0.954 100 T HN 0.523 nan 8.240 nan 0.000 0.441 101 Q N 2.372 122.183 119.800 0.019 0.000 2.260 101 Q HA 0.762 5.103 4.340 0.001 0.000 0.242 101 Q C -0.840 175.175 176.000 0.025 0.000 0.932 101 Q CA -0.338 55.472 55.803 0.013 0.000 0.891 101 Q CB 0.996 29.713 28.738 -0.035 0.000 1.222 101 Q HN 0.885 nan 8.270 nan 0.000 0.453 102 A N 3.114 125.956 122.820 0.037 0.000 2.588 102 A HA 0.713 5.033 4.320 0.001 0.000 0.290 102 A C -1.576 176.027 177.584 0.032 0.000 1.136 102 A CA -0.955 51.102 52.037 0.034 0.000 0.681 102 A CB 1.562 20.587 19.000 0.042 0.000 1.282 102 A HN 0.858 nan 8.150 nan 0.000 0.421 103 N N 0.314 119.025 118.700 0.017 0.000 2.540 103 N HA 0.531 5.271 4.740 0.001 0.000 0.275 103 N C -1.269 174.225 175.510 -0.027 0.000 1.053 103 N CA -0.522 52.525 53.050 -0.005 0.000 0.876 103 N CB 1.706 40.183 38.487 -0.016 0.000 1.284 103 N HN 0.570 nan 8.380 nan 0.000 0.518 104 K N 0.729 121.106 120.400 -0.037 0.000 2.522 104 K HA 0.396 4.716 4.320 0.001 0.000 0.275 104 K C -1.277 175.270 176.600 -0.088 0.000 1.006 104 K CA -0.938 55.325 56.287 -0.040 0.000 0.890 104 K CB 1.347 33.884 32.500 0.061 0.000 1.475 104 K HN 0.401 nan 8.250 nan 0.000 0.441 105 H N 0.782 119.873 119.070 0.034 0.000 2.562 105 H HA 0.304 4.861 4.556 0.001 0.000 0.352 105 H C 0.136 175.456 175.328 -0.013 0.000 1.125 105 H CA -0.389 55.669 56.048 0.017 0.000 1.379 105 H CB 0.540 30.311 29.762 0.014 0.000 1.464 105 H HN 0.430 nan 8.280 nan 0.000 0.563 106 I N 0.001 120.606 120.570 0.057 0.000 2.707 106 I HA 0.566 4.736 4.170 0.001 0.000 0.309 106 I C -0.760 175.228 176.117 -0.215 0.000 1.001 106 I CA -0.898 60.330 61.300 -0.120 0.000 1.129 106 I CB 1.639 39.575 38.000 -0.107 0.000 1.308 106 I HN 0.408 nan 8.210 nan 0.000 0.466 107 I N 5.194 125.500 120.570 -0.440 0.000 2.447 107 I HA 0.469 4.639 4.170 0.001 0.000 0.287 107 I C -0.648 175.194 176.117 -0.459 0.000 1.023 107 I CA -0.878 60.228 61.300 -0.323 0.000 1.083 107 I CB 2.053 39.916 38.000 -0.229 0.000 1.245 107 I HN 0.559 nan 8.210 nan 0.000 0.434 108 V N 2.736 122.496 119.914 -0.258 0.000 2.823 108 V HA 0.934 5.055 4.120 0.001 0.000 0.312 108 V C -0.127 175.944 176.094 -0.037 0.000 1.072 108 V CA -0.698 61.482 62.300 -0.200 0.000 0.937 108 V CB 1.677 33.410 31.823 -0.150 0.000 1.013 108 V HN 0.735 nan 8.190 nan 0.000 0.430 109 A N 2.273 125.115 122.820 0.037 0.000 2.310 109 A HA 0.801 5.121 4.320 0.001 0.000 0.299 109 A C -0.097 177.469 177.584 -0.030 0.000 1.147 109 A CA -0.322 51.750 52.037 0.058 0.000 0.818 109 A CB 0.653 19.718 19.000 0.108 0.000 1.096 109 A HN 1.187 nan 8.150 nan 0.000 0.495 110 c N 1.000 119.527 118.600 -0.121 0.000 2.614 110 c HA 0.878 5.449 4.570 0.001 0.000 0.320 110 c C -0.197 173.614 174.090 -0.465 0.000 1.200 110 c CA -0.471 55.599 56.329 -0.433 0.000 1.700 110 c CB 1.063 43.044 42.510 -0.881 0.000 2.275 110 c HN 0.981 nan 8.230 nan 0.000 0.492 111 E N 0.267 120.233 120.200 -0.391 0.000 2.416 111 E HA 0.612 4.963 4.350 0.001 0.000 0.280 111 E C -0.461 176.181 176.600 0.070 0.000 1.055 111 E CA -0.563 55.826 56.400 -0.018 0.000 0.825 111 E CB 1.725 31.447 29.700 0.036 0.000 1.312 111 E HN 1.380 nan 8.360 nan 0.000 0.452 112 G N 1.177 110.097 108.800 0.200 0.000 2.592 112 G HA2 -0.163 3.798 3.960 0.001 0.000 0.684 112 G HA3 -0.163 3.798 3.960 0.001 0.000 0.684 112 G C -1.264 173.736 174.900 0.167 0.000 1.291 112 G CA -0.392 44.791 45.100 0.138 0.000 0.891 112 G HN 0.656 nan 8.290 nan 0.000 0.544 113 N N 1.034 119.790 118.700 0.094 0.000 2.540 113 N HA 0.535 5.276 4.740 0.001 0.000 0.275 113 N C -1.755 173.786 175.510 0.051 0.000 1.053 113 N CA -1.103 51.990 53.050 0.072 0.000 0.876 113 N CB 1.395 39.908 38.487 0.044 0.000 1.284 113 N HN 0.708 nan 8.380 nan 0.000 0.518 114 P HA 0.004 nan 4.420 nan 0.000 0.272 114 P C -1.136 176.238 177.300 0.125 0.000 1.230 114 P CA -0.056 63.088 63.100 0.072 0.000 0.788 114 P CB 0.742 32.468 31.700 0.044 0.000 0.949 115 Y N 2.292 122.571 120.300 -0.035 0.000 2.624 115 Y HA 0.322 4.873 4.550 0.001 0.000 0.354 115 Y C 0.213 176.077 175.900 -0.059 0.000 1.051 115 Y CA -0.278 57.794 58.100 -0.045 0.000 1.377 115 Y CB -0.311 38.108 38.460 -0.068 0.000 1.168 115 Y HN 0.236 nan 8.280 nan 0.000 0.525 116 V N 3.899 123.710 119.914 -0.172 0.000 3.141 116 V HA 0.737 4.858 4.120 0.001 0.000 0.312 116 V C -2.909 173.060 176.094 -0.209 0.000 1.157 116 V CA -3.386 58.818 62.300 -0.161 0.000 1.041 116 V CB 1.906 33.691 31.823 -0.063 0.000 1.071 116 V HN 0.441 nan 8.190 nan 0.000 0.441 117 P HA 0.274 nan 4.420 nan 0.000 0.268 117 P C 0.437 177.707 177.300 -0.050 0.000 1.204 117 P CA 0.319 63.358 63.100 -0.101 0.000 0.768 117 P CB 0.953 32.618 31.700 -0.058 0.000 0.842 118 V N -0.259 119.643 119.914 -0.020 0.000 3.451 118 V HA 0.376 4.497 4.120 0.001 0.000 0.288 118 V C 0.010 176.168 176.094 0.107 0.000 1.502 118 V CA 0.292 62.606 62.300 0.023 0.000 1.026 118 V CB -0.783 31.044 31.823 0.007 0.000 0.840 118 V HN 0.588 nan 8.190 nan 0.000 0.437 119 H N -0.329 118.732 119.070 -0.016 0.000 3.038 119 H HA 0.585 5.141 4.556 0.001 0.000 0.362 119 H C -2.006 173.346 175.328 0.041 0.000 1.167 119 H CA -0.878 55.179 56.048 0.014 0.000 1.197 119 H CB 1.958 31.718 29.762 -0.004 0.000 1.840 119 H HN 0.126 nan 8.280 nan 0.000 0.540 120 F N 4.418 123.998 119.950 -0.617 0.000 2.371 120 F HA 0.224 4.752 4.527 0.001 0.000 0.363 120 F C 0.444 175.786 175.800 -0.763 0.000 1.122 120 F CA -0.192 57.515 58.000 -0.489 0.000 1.129 120 F CB 0.987 39.795 39.000 -0.321 0.000 1.173 120 F HN 0.790 nan 8.300 nan 0.000 0.489 121 D N 3.540 123.556 120.400 -0.641 0.000 2.262 121 D HA 0.375 5.016 4.640 0.001 0.000 0.212 121 D C -0.215 175.995 176.300 -0.150 0.000 0.964 121 D CA 1.111 54.937 54.000 -0.289 0.000 0.875 121 D CB 0.481 41.239 40.800 -0.071 0.000 0.996 121 D HN 0.602 nan 8.370 nan 0.000 0.497 122 A N -1.154 121.459 122.820 -0.345 0.000 2.489 122 A HA 0.540 4.860 4.320 0.001 0.000 0.293 122 A C -1.425 176.080 177.584 -0.132 0.000 1.004 122 A CA -0.338 51.649 52.037 -0.084 0.000 0.626 122 A CB 0.519 19.486 19.000 -0.055 0.000 1.345 122 A HN 0.150 nan 8.150 nan 0.000 0.447 123 S N -0.389 115.365 115.700 0.089 0.000 2.526 123 S HA 0.875 5.346 4.470 0.001 0.000 0.293 123 S C -0.150 174.497 174.600 0.080 0.000 1.092 123 S CA -0.006 58.257 58.200 0.104 0.000 0.980 123 S CB 1.097 64.423 63.200 0.210 0.000 1.048 123 S HN 2.217 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.847 31.823 0.040 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556