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 2acy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDTLISVD YEIFGKVQGV FFRKYTQAEG KKLGLVGWVQ NTDQGTVQGQ DATA SEQUENCE LQGPASKVRH MQEWLETKGS PKSHIDRASF HNEKVIVKLD YTDFQIVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N -0.053 120.146 120.200 -0.001 0.000 2.449 2 E HA 0.760 5.108 4.350 -0.003 0.000 0.254 2 E C 0.771 177.371 176.600 -0.000 0.000 0.907 2 E CA 0.043 56.442 56.400 -0.002 0.000 0.840 2 E CB 1.988 31.686 29.700 -0.002 0.000 1.459 2 E HN 2.219 nan 8.360 nan 0.000 0.407 3 G N 0.758 109.557 108.800 -0.001 0.000 2.514 3 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.265 3 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.265 3 G C -0.007 174.893 174.900 -0.000 0.000 1.150 3 G CA 0.305 45.404 45.100 -0.001 0.000 0.959 3 G HN 0.610 nan 8.290 nan 0.000 0.556 4 D N 1.349 121.749 120.400 0.001 0.000 2.349 4 D HA 0.207 4.845 4.640 -0.003 0.000 0.214 4 D C 1.145 177.448 176.300 0.005 0.000 1.063 4 D CA 0.912 54.913 54.000 0.002 0.000 0.847 4 D CB 0.040 40.841 40.800 0.001 0.000 0.933 4 D HN 0.380 nan 8.370 nan 0.000 0.513 5 T N 1.369 115.926 114.554 0.005 0.000 2.930 5 T HA 0.158 4.506 4.350 -0.003 0.000 0.306 5 T C 0.766 175.472 174.700 0.011 0.000 1.045 5 T CA -0.065 62.039 62.100 0.007 0.000 1.134 5 T CB 1.006 69.878 68.868 0.007 0.000 0.961 5 T HN -0.030 nan 8.240 nan 0.000 0.545 6 L N 4.788 126.019 121.223 0.013 0.000 2.305 6 L HA 0.596 4.934 4.340 -0.003 0.000 0.281 6 L C 0.393 177.277 176.870 0.023 0.000 1.085 6 L CA -0.576 54.276 54.840 0.019 0.000 0.813 6 L CB 0.403 42.474 42.059 0.020 0.000 1.157 6 L HN 0.606 nan 8.230 nan 0.000 0.436 7 I N -0.407 120.181 120.570 0.029 0.000 3.002 7 I HA 0.753 4.921 4.170 -0.003 0.000 0.310 7 I C -0.647 175.501 176.117 0.052 0.000 1.087 7 I CA -0.567 60.753 61.300 0.033 0.000 1.017 7 I CB 2.382 40.395 38.000 0.022 0.000 1.226 7 I HN 0.478 nan 8.210 nan 0.000 0.443 8 S N 2.554 118.290 115.700 0.061 0.000 2.538 8 S HA 0.798 5.267 4.470 -0.003 0.000 0.288 8 S C -1.383 173.275 174.600 0.095 0.000 1.108 8 S CA -0.495 57.759 58.200 0.090 0.000 0.971 8 S CB 1.901 65.157 63.200 0.093 0.000 1.041 8 S HN 0.839 nan 8.310 nan 0.000 0.483 9 V N 3.375 123.362 119.914 0.121 0.000 3.012 9 V HA 0.578 4.696 4.120 -0.003 0.000 0.307 9 V C -1.919 174.293 176.094 0.196 0.000 1.166 9 V CA -0.731 61.657 62.300 0.147 0.000 0.974 9 V CB 2.340 34.228 31.823 0.108 0.000 1.040 9 V HN 0.964 nan 8.190 nan 0.000 0.428 10 D N 4.241 124.762 120.400 0.202 0.000 2.193 10 D HA 0.609 5.247 4.640 -0.003 0.000 0.249 10 D C -1.020 175.421 176.300 0.236 0.000 1.034 10 D CA 0.483 54.553 54.000 0.116 0.000 0.902 10 D CB 1.525 42.385 40.800 0.100 0.000 1.182 10 D HN 0.685 nan 8.370 nan 0.000 0.436 11 Y N -1.790 118.520 120.300 0.016 0.000 2.581 11 Y HA 0.709 5.257 4.550 -0.003 0.000 0.345 11 Y C -0.939 174.868 175.900 -0.154 0.000 1.036 11 Y CA -1.172 56.904 58.100 -0.040 0.000 1.042 11 Y CB 1.729 40.239 38.460 0.084 0.000 1.289 11 Y HN 0.243 nan 8.280 nan 0.000 0.471 12 E N 2.570 122.711 120.200 -0.097 0.000 2.291 12 E HA 0.514 4.862 4.350 -0.003 0.000 0.276 12 E C -1.903 174.456 176.600 -0.402 0.000 0.896 12 E CA -0.755 55.471 56.400 -0.290 0.000 0.774 12 E CB 1.637 31.157 29.700 -0.300 0.000 1.227 12 E HN 0.664 nan 8.360 nan 0.000 0.413 13 I N 4.204 124.485 120.570 -0.481 0.000 2.441 13 I HA 0.462 4.631 4.170 -0.003 0.000 0.295 13 I C -0.572 175.150 176.117 -0.659 0.000 0.994 13 I CA -0.631 60.429 61.300 -0.400 0.000 1.144 13 I CB 0.618 38.467 38.000 -0.252 0.000 1.314 13 I HN 0.466 nan 8.210 nan 0.000 0.445 14 F N 2.538 122.414 119.950 -0.122 0.000 2.546 14 F HA 0.846 5.372 4.527 -0.003 0.000 0.320 14 F C 0.809 176.562 175.800 -0.077 0.000 1.076 14 F CA -0.268 57.673 58.000 -0.098 0.000 0.928 14 F CB 2.198 41.159 39.000 -0.065 0.000 1.189 14 F HN 0.745 nan 8.300 nan 0.000 0.465 15 G N 1.511 110.380 108.800 0.116 0.000 2.240 15 G HA2 0.000 3.959 3.960 -0.003 0.000 0.199 15 G HA3 0.000 3.959 3.960 -0.003 0.000 0.199 15 G C -1.491 173.424 174.900 0.024 0.000 1.342 15 G CA -1.102 44.053 45.100 0.091 0.000 1.145 15 G HN 0.652 nan 8.290 nan 0.000 0.477 16 K N 1.002 121.428 120.400 0.043 0.000 2.231 16 K HA 0.520 4.838 4.320 -0.003 0.000 0.255 16 K C 0.832 177.421 176.600 -0.019 0.000 1.108 16 K CA 0.206 56.498 56.287 0.008 0.000 0.997 16 K CB 0.436 32.955 32.500 0.031 0.000 1.549 16 K HN 1.097 nan 8.250 nan 0.000 0.419 17 V N 0.214 120.060 119.914 -0.113 0.000 3.330 17 V HA 0.249 4.367 4.120 -0.003 0.000 0.309 17 V C -0.082 175.901 176.094 -0.185 0.000 1.481 17 V CA -0.397 61.742 62.300 -0.269 0.000 1.068 17 V CB 0.012 31.452 31.823 -0.638 0.000 0.935 17 V HN 0.503 nan 8.190 nan 0.000 0.453 18 Q N 0.509 120.258 119.800 -0.086 0.000 2.348 18 Q HA 0.650 4.988 4.340 -0.003 0.000 0.271 18 Q C 0.886 176.856 176.000 -0.050 0.000 1.067 18 Q CA -0.478 55.296 55.803 -0.048 0.000 0.839 18 Q CB 1.887 30.593 28.738 -0.053 0.000 1.354 18 Q HN 0.614 nan 8.270 nan 0.000 0.447 19 G N 0.281 109.035 108.800 -0.077 0.000 2.179 19 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.257 19 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.257 19 G C 0.318 175.072 174.900 -0.243 0.000 1.010 19 G CA 0.729 45.733 45.100 -0.161 0.000 0.736 19 G HN 0.752 nan 8.290 nan 0.000 0.513 20 V N -4.744 115.067 119.914 -0.173 0.000 3.111 20 V HA 0.608 4.726 4.120 -0.003 0.000 0.343 20 V C 1.083 177.217 176.094 0.067 0.000 1.417 20 V CA 0.151 62.391 62.300 -0.100 0.000 1.142 20 V CB -1.174 30.686 31.823 0.062 0.000 1.114 20 V HN 1.042 nan 8.190 nan 0.000 0.520 21 F N -2.078 117.994 119.950 0.204 0.000 3.057 21 F HA -0.260 4.265 4.527 -0.003 0.000 0.287 21 F C 1.105 177.120 175.800 0.357 0.000 0.834 21 F CA 0.847 59.013 58.000 0.276 0.000 1.147 21 F CB -2.773 36.432 39.000 0.343 0.000 1.245 21 F HN 0.369 nan 8.300 nan 0.000 0.509 22 F N 0.523 120.634 119.950 0.268 0.000 2.134 22 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 22 F C 2.425 178.411 175.800 0.310 0.000 1.097 22 F CA 2.272 60.429 58.000 0.261 0.000 1.264 22 F CB -0.209 38.879 39.000 0.146 0.000 1.001 22 F HN -0.043 nan 8.300 nan 0.000 0.479 23 R N -0.090 120.689 120.500 0.465 0.000 2.081 23 R HA -0.135 4.204 4.340 -0.003 0.000 0.235 23 R C 2.269 178.715 176.300 0.242 0.000 1.131 23 R CA 1.198 57.511 56.100 0.355 0.000 0.960 23 R CB -0.319 30.155 30.300 0.290 0.000 0.856 23 R HN 0.113 nan 8.270 nan 0.000 0.436 24 K N 0.005 120.550 120.400 0.243 0.000 2.057 24 K HA -0.143 4.176 4.320 -0.003 0.000 0.207 24 K C 2.047 178.636 176.600 -0.018 0.000 1.049 24 K CA 1.539 57.887 56.287 0.102 0.000 0.931 24 K CB -0.265 32.289 32.500 0.091 0.000 0.714 24 K HN 0.239 nan 8.250 nan 0.000 0.440 25 Y N 1.154 121.480 120.300 0.044 0.000 2.293 25 Y HA -0.164 4.384 4.550 -0.004 0.000 0.291 25 Y C 2.589 178.388 175.900 -0.170 0.000 1.137 25 Y CA 1.402 59.504 58.100 0.003 0.000 1.202 25 Y CB -0.384 38.147 38.460 0.119 0.000 0.990 25 Y HN 0.079 nan 8.280 nan 0.000 0.537 26 T N -0.504 114.042 114.554 -0.013 0.000 2.777 26 T HA -0.246 4.102 4.350 -0.003 0.000 0.266 26 T C 1.883 176.238 174.700 -0.576 0.000 1.040 26 T CA 1.576 63.490 62.100 -0.310 0.000 1.141 26 T CB -0.247 68.651 68.868 0.050 0.000 0.868 26 T HN 0.418 nan 8.240 nan 0.000 0.444 27 Q N 0.675 120.257 119.800 -0.363 0.000 2.124 27 Q HA -0.073 4.266 4.340 -0.003 0.000 0.202 27 Q C 2.438 178.141 176.000 -0.495 0.000 0.977 27 Q CA 1.437 56.939 55.803 -0.502 0.000 0.850 27 Q CB -0.279 28.405 28.738 -0.090 0.000 0.901 27 Q HN 0.519 nan 8.270 nan 0.000 0.429 28 A N 0.621 123.221 122.820 -0.367 0.000 1.930 28 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 28 A C 1.873 179.215 177.584 -0.403 0.000 1.175 28 A CA 1.697 53.538 52.037 -0.327 0.000 0.627 28 A CB -0.567 18.255 19.000 -0.297 0.000 0.815 28 A HN 0.521 nan 8.150 nan 0.000 0.443 29 E N 0.010 119.860 120.200 -0.583 0.000 2.106 29 E HA -0.011 4.337 4.350 -0.003 0.000 0.192 29 E C 1.973 178.206 176.600 -0.611 0.000 0.984 29 E CA 1.435 57.411 56.400 -0.706 0.000 0.806 29 E CB -0.739 28.108 29.700 -1.421 0.000 0.750 29 E HN 0.386 nan 8.360 nan 0.000 0.458 30 G N 0.703 109.042 108.800 -0.769 0.000 2.418 30 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.217 30 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.217 30 G C 1.503 176.218 174.900 -0.309 0.000 1.158 30 G CA 0.960 45.666 45.100 -0.656 0.000 0.771 30 G HN 0.247 nan 8.290 nan 0.000 0.545 31 K N 0.294 120.511 120.400 -0.306 0.000 2.097 31 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 31 K C 2.406 178.936 176.600 -0.117 0.000 1.050 31 K CA 1.180 57.392 56.287 -0.125 0.000 0.938 31 K CB -0.094 32.344 32.500 -0.103 0.000 0.718 31 K HN 0.347 nan 8.250 nan 0.000 0.442 32 K N 1.437 121.735 120.400 -0.172 0.000 2.147 32 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 32 K C 1.612 178.146 176.600 -0.110 0.000 1.049 32 K CA 1.011 57.218 56.287 -0.134 0.000 0.936 32 K CB 0.066 32.473 32.500 -0.154 0.000 0.722 32 K HN 0.078 nan 8.250 nan 0.000 0.446 33 L N -0.045 121.104 121.223 -0.123 0.000 2.591 33 L HA 0.175 4.513 4.340 -0.003 0.000 0.228 33 L C 0.967 177.812 176.870 -0.040 0.000 1.133 33 L CA 0.425 55.215 54.840 -0.083 0.000 0.880 33 L CB 0.094 42.105 42.059 -0.081 0.000 1.033 33 L HN 0.595 nan 8.230 nan 0.000 0.450 34 G N 0.747 109.530 108.800 -0.027 0.000 2.147 34 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.244 34 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.244 34 G C 0.127 175.061 174.900 0.056 0.000 1.005 34 G CA -0.093 45.013 45.100 0.011 0.000 0.713 34 G HN 0.226 nan 8.290 nan 0.000 0.515 35 L N -0.349 120.927 121.223 0.090 0.000 2.416 35 L HA 0.792 5.130 4.340 -0.003 0.000 0.262 35 L C 1.102 178.146 176.870 0.290 0.000 1.093 35 L CA -1.040 53.908 54.840 0.180 0.000 0.801 35 L CB 1.401 43.593 42.059 0.222 0.000 1.191 35 L HN 0.250 nan 8.230 nan 0.000 0.459 36 V N -1.791 118.262 119.914 0.232 0.000 3.113 36 V HA 1.093 5.211 4.120 -0.003 0.000 0.316 36 V C 0.040 176.083 176.094 -0.084 0.000 1.125 36 V CA 0.207 62.602 62.300 0.160 0.000 1.026 36 V CB 1.321 33.250 31.823 0.176 0.000 1.080 36 V HN 1.022 nan 8.190 nan 0.000 0.444 37 G N -0.396 108.155 108.800 -0.416 0.000 2.288 37 G HA2 0.283 4.242 3.960 -0.003 0.000 0.227 37 G HA3 0.283 4.242 3.960 -0.003 0.000 0.227 37 G C -1.496 172.837 174.900 -0.945 0.000 1.339 37 G CA -0.052 44.627 45.100 -0.702 0.000 1.057 37 G HN 2.081 nan 8.290 nan 0.000 0.470 38 W N -1.732 118.940 121.300 -1.048 0.000 3.059 38 W HA 0.755 5.412 4.660 -0.004 0.000 0.329 38 W C -1.819 174.658 176.519 -0.069 0.000 1.246 38 W CA -0.617 56.382 57.345 -0.577 0.000 1.190 38 W CB 0.917 30.118 29.460 -0.432 0.000 1.423 38 W HN 1.250 nan 8.180 nan 0.000 0.571 39 V N 1.464 121.633 119.914 0.425 0.000 2.841 39 V HA 0.646 4.765 4.120 -0.003 0.000 0.310 39 V C -1.225 175.100 176.094 0.386 0.000 1.090 39 V CA -0.332 62.204 62.300 0.394 0.000 0.930 39 V CB 2.030 34.188 31.823 0.558 0.000 1.014 39 V HN 0.713 nan 8.190 nan 0.000 0.425 40 Q N 4.197 124.166 119.800 0.282 0.000 2.391 40 Q HA 0.451 4.789 4.340 -0.003 0.000 0.279 40 Q C -1.267 174.811 176.000 0.131 0.000 1.028 40 Q CA -0.591 55.360 55.803 0.246 0.000 0.836 40 Q CB 2.276 31.221 28.738 0.346 0.000 1.414 40 Q HN 0.906 nan 8.270 nan 0.000 0.397 41 N N 1.057 119.816 118.700 0.098 0.000 2.529 41 N HA 0.268 5.006 4.740 -0.003 0.000 0.278 41 N C -0.401 175.122 175.510 0.021 0.000 1.146 41 N CA 0.087 53.158 53.050 0.036 0.000 0.980 41 N CB 1.162 39.669 38.487 0.034 0.000 1.124 41 N HN 0.596 nan 8.380 nan 0.000 0.458 42 T N -1.813 112.730 114.554 -0.018 0.000 2.923 42 T HA 0.227 4.576 4.350 -0.003 0.000 0.281 42 T C 0.432 175.125 174.700 -0.012 0.000 0.995 42 T CA -0.731 61.363 62.100 -0.011 0.000 0.985 42 T CB 1.168 70.015 68.868 -0.034 0.000 1.114 42 T HN 0.236 nan 8.240 nan 0.000 0.548 43 D N 0.107 120.505 120.400 -0.003 0.000 2.363 43 D HA 0.045 4.683 4.640 -0.003 0.000 0.226 43 D C 1.117 177.416 176.300 -0.001 0.000 1.020 43 D CA 0.628 54.627 54.000 -0.001 0.000 0.892 43 D CB 0.186 40.988 40.800 0.003 0.000 0.900 43 D HN 0.582 nan 8.370 nan 0.000 0.531 44 Q N -0.871 118.927 119.800 -0.004 0.000 2.188 44 Q HA 0.330 4.669 4.340 -0.003 0.000 0.212 44 Q C 1.026 177.027 176.000 0.002 0.000 0.846 44 Q CA 0.057 55.865 55.803 0.008 0.000 0.989 44 Q CB 1.031 29.787 28.738 0.029 0.000 1.114 44 Q HN 0.172 nan 8.270 nan 0.000 0.488 45 G N 0.610 109.397 108.800 -0.022 0.000 2.143 45 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.249 45 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.249 45 G C 0.381 175.232 174.900 -0.081 0.000 0.981 45 G CA 0.541 45.620 45.100 -0.035 0.000 0.665 45 G HN 0.458 nan 8.290 nan 0.000 0.528 46 T N -3.183 111.295 114.554 -0.126 0.000 2.905 46 T HA 0.801 5.150 4.350 -0.003 0.000 0.283 46 T C -0.366 174.185 174.700 -0.249 0.000 1.031 46 T CA -0.398 61.542 62.100 -0.266 0.000 1.002 46 T CB 2.909 71.510 68.868 -0.445 0.000 1.200 46 T HN 0.850 nan 8.240 nan 0.000 0.560 47 V N 2.071 121.788 119.914 -0.329 0.000 2.656 47 V HA 0.628 4.747 4.120 -0.003 0.000 0.307 47 V C -0.465 175.506 176.094 -0.204 0.000 1.051 47 V CA -0.715 61.468 62.300 -0.195 0.000 0.893 47 V CB 1.482 33.170 31.823 -0.224 0.000 0.999 47 V HN 1.153 nan 8.190 nan 0.000 0.426 48 Q N 3.479 123.152 119.800 -0.211 0.000 2.615 48 Q HA 0.945 5.284 4.340 -0.003 0.000 0.298 48 Q C -0.344 175.088 176.000 -0.947 0.000 1.023 48 Q CA -0.445 55.038 55.803 -0.533 0.000 0.768 48 Q CB 2.971 31.493 28.738 -0.360 0.000 1.500 48 Q HN 0.984 nan 8.270 nan 0.000 0.441 49 G N -0.041 107.718 108.800 -1.735 0.000 2.336 49 G HA2 0.317 4.275 3.960 -0.003 0.000 0.286 49 G HA3 0.317 4.275 3.960 -0.003 0.000 0.286 49 G C -1.909 171.909 174.900 -1.805 0.000 1.269 49 G CA -0.663 43.071 45.100 -2.278 0.000 0.873 49 G HN 0.579 nan 8.290 nan 0.000 0.494 50 Q N -1.019 117.999 119.800 -1.305 0.000 2.462 50 Q HA 0.693 5.032 4.340 -0.003 0.000 0.285 50 Q C -1.351 174.593 176.000 -0.093 0.000 1.035 50 Q CA -0.764 54.797 55.803 -0.404 0.000 0.799 50 Q CB 3.062 31.669 28.738 -0.218 0.000 1.452 50 Q HN 0.489 nan 8.270 nan 0.000 0.404 51 L N 1.076 122.373 121.223 0.123 0.000 2.370 51 L HA 0.596 4.935 4.340 -0.003 0.000 0.266 51 L C -0.845 176.106 176.870 0.135 0.000 1.002 51 L CA -0.741 54.181 54.840 0.137 0.000 0.818 51 L CB 2.179 44.342 42.059 0.173 0.000 1.325 51 L HN 0.492 nan 8.230 nan 0.000 0.418 52 Q N 1.173 121.057 119.800 0.140 0.000 2.315 52 Q HA 0.777 5.116 4.340 -0.003 0.000 0.273 52 Q C -0.574 175.491 176.000 0.109 0.000 1.053 52 Q CA -0.743 55.139 55.803 0.131 0.000 0.817 52 Q CB 3.297 32.134 28.738 0.165 0.000 1.326 52 Q HN 0.881 nan 8.270 nan 0.000 0.423 53 G N 1.615 110.461 108.800 0.077 0.000 2.327 53 G HA2 0.240 4.199 3.960 -0.003 0.000 0.291 53 G HA3 0.240 4.199 3.960 -0.003 0.000 0.291 53 G C -3.250 171.673 174.900 0.039 0.000 1.290 53 G CA -0.872 44.264 45.100 0.061 0.000 0.857 53 G HN 0.298 nan 8.290 nan 0.000 0.520 54 P HA 0.372 nan 4.420 nan 0.000 0.268 54 P C 1.017 178.325 177.300 0.014 0.000 1.204 54 P CA 0.718 63.828 63.100 0.017 0.000 0.768 54 P CB 1.240 32.946 31.700 0.010 0.000 0.842 55 A N 3.704 126.529 122.820 0.009 0.000 1.927 55 A HA -0.269 4.050 4.320 -0.003 0.000 0.220 55 A C 2.212 179.796 177.584 0.000 0.000 1.185 55 A CA 2.735 54.774 52.037 0.002 0.000 0.639 55 A CB -1.787 17.213 19.000 0.000 0.000 0.820 55 A HN 0.619 nan 8.150 nan 0.000 0.451 56 S N -0.607 115.095 115.700 0.003 0.000 2.383 56 S HA -0.145 4.324 4.470 -0.003 0.000 0.227 56 S C 1.823 176.434 174.600 0.017 0.000 1.026 56 S CA 1.334 59.538 58.200 0.006 0.000 0.981 56 S CB -0.207 62.991 63.200 -0.003 0.000 0.818 56 S HN 0.511 nan 8.310 nan 0.000 0.472 57 K N 1.258 121.665 120.400 0.012 0.000 2.076 57 K HA 0.197 4.515 4.320 -0.003 0.000 0.204 57 K C 2.290 178.912 176.600 0.037 0.000 1.051 57 K CA 0.942 57.241 56.287 0.020 0.000 0.949 57 K CB -1.193 31.310 32.500 0.005 0.000 0.726 57 K HN 0.370 nan 8.250 nan 0.000 0.443 58 V N 2.314 122.240 119.914 0.020 0.000 2.332 58 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 58 V C 2.480 178.555 176.094 -0.032 0.000 1.055 58 V CA 1.615 63.917 62.300 0.002 0.000 1.038 58 V CB -0.421 31.401 31.823 -0.002 0.000 0.651 58 V HN 0.280 nan 8.190 nan 0.000 0.450 59 R N -0.606 119.878 120.500 -0.026 0.000 2.096 59 R HA -0.190 4.149 4.340 -0.003 0.000 0.235 59 R C 2.243 178.543 176.300 0.000 0.000 1.127 59 R CA 1.816 57.887 56.100 -0.049 0.000 0.968 59 R CB -0.721 29.560 30.300 -0.031 0.000 0.861 59 R HN 0.631 nan 8.270 nan 0.000 0.440 60 H N 0.706 119.758 119.070 -0.031 0.000 2.389 60 H HA -0.072 4.485 4.556 0.001 0.000 0.299 60 H C 2.052 177.396 175.328 0.027 0.000 1.081 60 H CA 1.853 57.901 56.048 0.001 0.000 1.345 60 H CB -0.009 29.749 29.762 -0.007 0.000 1.393 60 H HN -0.035 nan 8.280 nan 0.000 0.520 61 M N 0.284 119.912 119.600 0.046 0.000 2.159 61 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 61 M C 2.014 178.331 176.300 0.029 0.000 1.063 61 M CA 1.630 56.927 55.300 -0.005 0.000 1.110 61 M CB -0.118 32.455 32.600 -0.045 0.000 1.374 61 M HN 0.358 nan 8.290 nan 0.000 0.411 62 Q N -0.486 119.278 119.800 -0.060 0.000 2.124 62 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 62 Q C 2.018 178.049 176.000 0.053 0.000 0.977 62 Q CA 1.908 57.644 55.803 -0.111 0.000 0.850 62 Q CB -0.209 28.229 28.738 -0.500 0.000 0.901 62 Q HN 0.647 nan 8.270 nan 0.000 0.429 63 E N -0.231 119.956 120.200 -0.022 0.000 2.072 63 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 63 E C 1.494 178.098 176.600 0.006 0.000 0.985 63 E CA 0.882 57.267 56.400 -0.025 0.000 0.801 63 E CB -0.168 29.465 29.700 -0.111 0.000 0.750 63 E HN 0.406 nan 8.360 nan 0.000 0.452 64 W N 1.198 122.374 121.300 -0.206 0.000 2.338 64 W HA -0.170 4.493 4.660 0.004 0.000 0.304 64 W C 1.616 178.087 176.519 -0.080 0.000 1.212 64 W CA 1.236 58.478 57.345 -0.172 0.000 1.264 64 W CB -0.045 29.301 29.460 -0.191 0.000 1.142 64 W HN -0.005 nan 8.180 nan 0.000 0.512 65 L N 0.180 121.605 121.223 0.337 0.000 2.275 65 L HA -0.134 4.204 4.340 -0.003 0.000 0.215 65 L C 2.076 179.024 176.870 0.130 0.000 1.119 65 L CA 1.350 56.354 54.840 0.273 0.000 0.790 65 L CB -0.502 41.728 42.059 0.286 0.000 0.919 65 L HN 0.036 nan 8.230 nan 0.000 0.443 66 E N -1.375 118.889 120.200 0.108 0.000 2.276 66 E HA -0.054 4.294 4.350 -0.003 0.000 0.193 66 E C 1.692 178.266 176.600 -0.044 0.000 0.983 66 E CA 1.000 57.437 56.400 0.062 0.000 0.861 66 E CB 0.432 30.196 29.700 0.106 0.000 0.817 66 E HN 0.306 nan 8.360 nan 0.000 0.485 67 T N -0.357 114.129 114.554 -0.113 0.000 3.026 67 T HA 0.107 4.455 4.350 -0.003 0.000 0.245 67 T C 1.556 176.084 174.700 -0.286 0.000 1.004 67 T CA 0.236 62.232 62.100 -0.174 0.000 1.069 67 T CB 0.493 69.276 68.868 -0.142 0.000 1.005 67 T HN -0.087 nan 8.240 nan 0.000 0.472 68 K N 0.305 120.418 120.400 -0.478 0.000 2.274 68 K HA 0.442 4.761 4.320 -0.003 0.000 0.219 68 K C 1.258 177.336 176.600 -0.870 0.000 1.058 68 K CA 0.939 56.817 56.287 -0.681 0.000 0.920 68 K CB -0.045 31.954 32.500 -0.835 0.000 1.124 68 K HN 0.320 nan 8.250 nan 0.000 0.464 69 G N 0.788 108.621 108.800 -1.611 0.000 2.641 69 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.254 69 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.254 69 G C -0.309 173.989 174.900 -1.004 0.000 1.315 69 G CA 0.039 44.271 45.100 -1.447 0.000 0.907 69 G HN 0.634 nan 8.290 nan 0.000 0.572 70 S N 0.347 115.630 115.700 -0.695 0.000 2.603 70 S HA 0.571 5.040 4.470 -0.003 0.000 0.268 70 S C -1.009 173.304 174.600 -0.479 0.000 1.317 70 S CA -0.280 57.505 58.200 -0.691 0.000 1.012 70 S CB 1.779 64.711 63.200 -0.446 0.000 0.926 70 S HN 0.523 nan 8.310 nan 0.000 0.539 71 P HA -0.129 nan 4.420 nan 0.000 0.216 71 P C 0.634 177.855 177.300 -0.132 0.000 1.154 71 P CA 1.557 64.497 63.100 -0.266 0.000 0.865 71 P CB 0.020 31.593 31.700 -0.212 0.000 0.789 72 K N -0.704 119.652 120.400 -0.074 0.000 2.387 72 K HA 0.140 4.458 4.320 -0.003 0.000 0.198 72 K C 0.762 177.381 176.600 0.031 0.000 1.022 72 K CA -0.022 56.266 56.287 0.003 0.000 1.128 72 K CB 0.095 32.625 32.500 0.050 0.000 0.853 72 K HN 0.240 nan 8.250 nan 0.000 0.523 73 S N 0.190 115.906 115.700 0.027 0.000 2.632 73 S HA 0.157 4.626 4.470 -0.003 0.000 0.267 73 S C -0.492 174.161 174.600 0.088 0.000 1.276 73 S CA -0.657 57.608 58.200 0.107 0.000 0.998 73 S CB 0.901 64.258 63.200 0.262 0.000 0.953 73 S HN 0.365 nan 8.310 nan 0.000 0.547 74 H N -0.119 118.956 119.070 0.007 0.000 3.078 74 H HA 0.503 5.058 4.556 -0.002 0.000 0.319 74 H C -1.223 174.099 175.328 -0.011 0.000 0.995 74 H CA -0.641 55.399 56.048 -0.013 0.000 1.417 74 H CB 0.355 30.106 29.762 -0.017 0.000 1.598 74 H HN 0.632 nan 8.280 nan 0.000 0.515 75 I N 5.232 125.722 120.570 -0.133 0.000 2.379 75 I HA 0.030 4.199 4.170 -0.003 0.000 0.290 75 I C 0.373 176.484 176.117 -0.011 0.000 1.063 75 I CA 0.029 61.306 61.300 -0.039 0.000 1.351 75 I CB 1.088 39.056 38.000 -0.053 0.000 1.410 75 I HN 0.763 nan 8.210 nan 0.000 0.505 76 D N 5.238 125.713 120.400 0.124 0.000 2.277 76 D HA 0.079 4.717 4.640 -0.003 0.000 0.209 76 D C 0.742 177.085 176.300 0.071 0.000 0.970 76 D CA 0.787 54.864 54.000 0.129 0.000 0.874 76 D CB 0.534 41.421 40.800 0.145 0.000 0.982 76 D HN 0.460 nan 8.370 nan 0.000 0.504 77 R N -0.410 120.156 120.500 0.110 0.000 2.629 77 R HA 0.557 4.895 4.340 -0.003 0.000 0.266 77 R C -2.078 174.324 176.300 0.170 0.000 1.051 77 R CA -0.531 55.629 56.100 0.100 0.000 0.895 77 R CB 1.784 32.096 30.300 0.020 0.000 1.246 77 R HN -0.091 nan 8.270 nan 0.000 0.459 78 A N 1.959 124.803 122.820 0.040 0.000 2.353 78 A HA 0.562 4.881 4.320 -0.003 0.000 0.299 78 A C -1.256 176.122 177.584 -0.343 0.000 1.089 78 A CA -0.505 51.443 52.037 -0.149 0.000 0.736 78 A CB 1.912 20.791 19.000 -0.202 0.000 1.195 78 A HN 0.514 nan 8.150 nan 0.000 0.447 79 S N 1.964 117.449 115.700 -0.358 0.000 2.454 79 S HA 0.840 5.308 4.470 -0.003 0.000 0.306 79 S C -1.220 172.965 174.600 -0.691 0.000 1.100 79 S CA -0.320 57.657 58.200 -0.372 0.000 1.087 79 S CB 0.114 63.325 63.200 0.017 0.000 1.019 79 S HN 0.416 nan 8.310 nan 0.000 0.480 80 F N 3.138 122.926 119.950 -0.270 0.000 2.495 80 F HA 0.587 5.116 4.527 0.003 0.000 0.327 80 F C 0.443 175.979 175.800 -0.439 0.000 1.103 80 F CA -0.496 57.380 58.000 -0.206 0.000 0.949 80 F CB 1.843 40.810 39.000 -0.054 0.000 1.142 80 F HN 0.663 nan 8.300 nan 0.000 0.457 81 H N -0.141 119.078 119.070 0.249 0.000 2.977 81 H HA 0.379 4.933 4.556 -0.002 0.000 0.350 81 H C -0.560 174.846 175.328 0.131 0.000 1.238 81 H CA -1.231 54.910 56.048 0.154 0.000 1.124 81 H CB 1.309 31.133 29.762 0.103 0.000 1.866 81 H HN 0.473 nan 8.280 nan 0.000 0.550 82 N N 0.817 119.670 118.700 0.255 0.000 2.727 82 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 82 N C -0.484 175.104 175.510 0.130 0.000 1.048 82 N CA 0.920 54.066 53.050 0.159 0.000 0.714 82 N CB -0.851 37.721 38.487 0.143 0.000 0.959 82 N HN 0.715 nan 8.380 nan 0.000 0.544 83 E N 0.730 121.001 120.200 0.119 0.000 2.344 83 E HA 0.195 4.543 4.350 -0.003 0.000 0.270 83 E C -0.240 176.400 176.600 0.066 0.000 1.021 83 E CA 0.059 56.510 56.400 0.085 0.000 0.887 83 E CB 0.570 30.306 29.700 0.060 0.000 0.997 83 E HN -0.012 nan 8.360 nan 0.000 0.429 84 K N 2.346 122.780 120.400 0.057 0.000 2.533 84 K HA 0.361 4.680 4.320 -0.003 0.000 0.272 84 K C -1.305 175.317 176.600 0.036 0.000 0.985 84 K CA -0.887 55.428 56.287 0.045 0.000 0.876 84 K CB 1.966 34.494 32.500 0.048 0.000 1.452 84 K HN 0.329 nan 8.250 nan 0.000 0.439 85 V N 2.795 122.726 119.914 0.028 0.000 2.567 85 V HA 0.523 4.641 4.120 -0.003 0.000 0.289 85 V C 0.325 176.431 176.094 0.020 0.000 1.049 85 V CA -0.611 61.703 62.300 0.022 0.000 0.969 85 V CB 1.089 32.922 31.823 0.017 0.000 0.995 85 V HN 0.685 nan 8.190 nan 0.000 0.471 86 I N 2.535 123.115 120.570 0.018 0.000 2.969 86 I HA 0.606 4.775 4.170 -0.003 0.000 0.307 86 I C 0.498 176.620 176.117 0.008 0.000 1.149 86 I CA -0.830 60.477 61.300 0.012 0.000 1.008 86 I CB 2.187 40.194 38.000 0.012 0.000 1.232 86 I HN 0.366 nan 8.210 nan 0.000 0.435 87 V N 0.020 119.935 119.914 0.003 0.000 3.307 87 V HA 0.380 4.499 4.120 -0.003 0.000 0.253 87 V C 0.647 176.741 176.094 -0.000 0.000 1.149 87 V CA 0.713 63.014 62.300 0.002 0.000 1.112 87 V CB -0.338 31.485 31.823 -0.000 0.000 0.777 87 V HN 0.852 nan 8.190 nan 0.000 0.464 88 K N 0.073 120.470 120.400 -0.006 0.000 2.477 88 K HA 0.620 4.938 4.320 -0.003 0.000 0.255 88 K C -1.275 175.316 176.600 -0.016 0.000 0.952 88 K CA -0.931 55.351 56.287 -0.009 0.000 0.826 88 K CB 2.464 34.954 32.500 -0.017 0.000 1.331 88 K HN 0.276 nan 8.250 nan 0.000 0.437 89 L N 2.840 124.056 121.223 -0.011 0.000 2.371 89 L HA 0.150 4.488 4.340 -0.003 0.000 0.272 89 L C 0.811 177.637 176.870 -0.074 0.000 1.124 89 L CA -0.316 54.515 54.840 -0.014 0.000 0.816 89 L CB 0.808 42.881 42.059 0.024 0.000 1.129 89 L HN 0.753 nan 8.230 nan 0.000 0.448 90 D N 0.919 121.211 120.400 -0.180 0.000 2.162 90 D HA -0.034 4.604 4.640 -0.003 0.000 0.205 90 D C 0.012 176.085 176.300 -0.379 0.000 0.964 90 D CA 1.325 55.107 54.000 -0.363 0.000 0.847 90 D CB 0.251 40.642 40.800 -0.682 0.000 0.988 90 D HN 0.281 nan 8.370 nan 0.000 0.480 91 Y N 0.361 120.678 120.300 0.029 0.000 2.403 91 Y HA 0.184 4.730 4.550 -0.007 0.000 0.323 91 Y C 1.807 177.721 175.900 0.023 0.000 1.226 91 Y CA -0.462 57.651 58.100 0.023 0.000 1.235 91 Y CB 1.045 39.522 38.460 0.030 0.000 1.248 91 Y HN -0.236 nan 8.280 nan 0.000 0.489 92 T N -3.829 110.838 114.554 0.189 0.000 3.001 92 T HA 0.253 4.601 4.350 -0.003 0.000 0.251 92 T C -0.159 174.610 174.700 0.114 0.000 1.040 92 T CA 0.250 62.420 62.100 0.115 0.000 0.985 92 T CB 0.132 69.046 68.868 0.076 0.000 1.011 92 T HN 0.547 nan 8.240 nan 0.000 0.509 93 D N -0.552 119.926 120.400 0.131 0.000 2.752 93 D HA 0.487 5.125 4.640 -0.003 0.000 0.313 93 D C -2.152 174.221 176.300 0.121 0.000 1.225 93 D CA -1.039 53.036 54.000 0.125 0.000 0.976 93 D CB 1.404 42.264 40.800 0.101 0.000 1.443 93 D HN 0.002 nan 8.370 nan 0.000 0.515 94 F N 1.891 121.872 119.950 0.052 0.000 2.332 94 F HA 0.424 4.945 4.527 -0.010 0.000 0.368 94 F C -0.052 175.780 175.800 0.055 0.000 1.110 94 F CA -0.243 57.787 58.000 0.050 0.000 1.087 94 F CB 0.831 39.844 39.000 0.021 0.000 1.235 94 F HN 0.158 nan 8.300 nan 0.000 0.470 95 Q N 4.601 124.481 119.800 0.133 0.000 2.205 95 Q HA 0.539 4.877 4.340 -0.003 0.000 0.249 95 Q C -0.807 175.353 176.000 0.267 0.000 0.948 95 Q CA -0.862 55.043 55.803 0.169 0.000 0.895 95 Q CB 2.481 31.244 28.738 0.041 0.000 1.249 95 Q HN 0.582 nan 8.270 nan 0.000 0.458 96 I N 2.015 122.709 120.570 0.207 0.000 2.330 96 I HA 0.214 4.383 4.170 -0.003 0.000 0.289 96 I C -0.771 175.432 176.117 0.143 0.000 1.001 96 I CA -0.688 60.740 61.300 0.215 0.000 1.193 96 I CB 1.419 39.524 38.000 0.176 0.000 1.345 96 I HN 0.246 nan 8.210 nan 0.000 0.461 97 V N 7.279 127.286 119.914 0.155 0.000 2.406 97 V HA 0.339 4.457 4.120 -0.003 0.000 0.272 97 V C 0.159 176.296 176.094 0.071 0.000 1.043 97 V CA -0.367 61.973 62.300 0.067 0.000 0.915 97 V CB 1.353 33.183 31.823 0.012 0.000 0.988 97 V HN 0.613 nan 8.190 nan 0.000 0.466 98 K N 0.000 120.421 120.400 0.035 0.000 2.780 98 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 98 K CA 0.000 56.307 56.287 0.034 0.000 0.838 98 K CB 0.000 32.521 32.500 0.035 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543