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 3df3_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 1.693 122.265 120.570 0.004 0.000 2.525 6 I HA 0.420 4.590 4.170 0.000 0.000 0.301 6 I C 0.414 176.534 176.117 0.005 0.000 0.992 6 I CA -1.364 59.939 61.300 0.004 0.000 1.162 6 I CB 1.722 39.724 38.000 0.003 0.000 1.332 6 I HN 0.093 nan 8.210 nan 0.000 0.458 7 R N 5.937 126.440 120.500 0.006 0.000 2.870 7 R HA 0.308 4.648 4.340 0.000 0.000 0.254 7 R C -0.928 175.376 176.300 0.008 0.000 1.392 7 R CA -0.528 55.576 56.100 0.007 0.000 1.322 7 R CB -0.351 29.953 30.300 0.008 0.000 1.205 7 R HN 0.417 nan 8.270 nan 0.000 0.597 8 I N 2.942 123.516 120.570 0.008 0.000 2.213 8 I HA 0.094 4.264 4.170 0.000 0.000 0.295 8 I C 0.596 176.719 176.117 0.011 0.000 1.172 8 I CA 0.218 61.522 61.300 0.007 0.000 1.443 8 I CB -0.273 37.731 38.000 0.006 0.000 1.491 8 I HN 0.109 nan 8.210 nan 0.000 0.652 9 R N 4.715 125.222 120.500 0.013 0.000 2.308 9 R HA 0.677 5.017 4.340 0.000 0.000 0.305 9 R C -0.769 175.542 176.300 0.019 0.000 1.053 9 R CA -0.535 55.576 56.100 0.018 0.000 0.957 9 R CB 1.035 31.346 30.300 0.020 0.000 1.022 9 R HN 0.404 nan 8.270 nan 0.000 0.461 10 L N 3.078 124.317 121.223 0.026 0.000 2.362 10 L HA 0.517 4.857 4.340 0.000 0.000 0.271 10 L C -0.338 176.559 176.870 0.044 0.000 1.002 10 L CA -0.802 54.053 54.840 0.026 0.000 0.818 10 L CB 1.996 44.068 42.059 0.023 0.000 1.298 10 L HN 0.444 nan 8.230 nan 0.000 0.420 11 K N 2.788 123.213 120.400 0.042 0.000 2.664 11 K HA 0.684 5.004 4.320 0.000 0.000 0.234 11 K C -1.159 175.479 176.600 0.063 0.000 0.980 11 K CA -0.344 55.985 56.287 0.070 0.000 0.996 11 K CB 2.236 34.777 32.500 0.069 0.000 1.190 11 K HN 0.650 nan 8.250 nan 0.000 0.479 12 A N 2.730 125.614 122.820 0.106 0.000 2.350 12 A HA 0.585 4.905 4.320 0.000 0.000 0.324 12 A C 0.409 178.147 177.584 0.257 0.000 1.118 12 A CA -0.782 51.312 52.037 0.095 0.000 0.783 12 A CB 0.429 19.471 19.000 0.070 0.000 1.236 12 A HN 0.690 nan 8.150 nan 0.000 0.457 13 F N 0.762 120.728 119.950 0.027 0.000 1.988 13 F HA -0.200 4.327 4.527 0.000 0.000 0.296 13 F C 1.407 177.233 175.800 0.043 0.000 1.178 13 F CA 1.380 59.375 58.000 -0.009 0.000 1.174 13 F CB -0.145 38.852 39.000 -0.004 0.000 0.963 13 F HN 0.824 nan 8.300 nan 0.000 0.489 14 D N -0.525 120.082 120.400 0.346 0.000 2.357 14 D HA -0.083 4.557 4.640 0.000 0.000 0.242 14 D C 0.985 177.557 176.300 0.454 0.000 1.153 14 D CA -0.090 54.122 54.000 0.353 0.000 0.918 14 D CB 0.034 40.965 40.800 0.219 0.000 1.181 14 D HN 0.333 nan 8.370 nan 0.000 0.435 15 H N 1.340 120.600 119.070 0.315 0.000 2.470 15 H HA 0.013 4.569 4.556 0.000 0.000 0.289 15 H C 1.347 176.685 175.328 0.017 0.000 1.033 15 H CA 0.870 56.919 56.048 0.001 0.000 1.331 15 H CB 0.015 29.598 29.762 -0.297 0.000 1.414 15 H HN 0.407 nan 8.280 nan 0.000 0.545 16 R N 0.655 120.777 120.500 -0.629 0.000 2.097 16 R HA -0.085 4.255 4.340 0.000 0.000 0.236 16 R C 2.948 179.104 176.300 -0.240 0.000 1.135 16 R CA 1.702 57.475 56.100 -0.544 0.000 0.934 16 R CB -0.459 29.701 30.300 -0.232 0.000 0.846 16 R HN 0.226 nan 8.270 nan 0.000 0.431 17 L N 0.179 121.342 121.223 -0.099 0.000 1.956 17 L HA -0.253 4.087 4.340 0.000 0.000 0.216 17 L C 2.480 179.327 176.870 -0.037 0.000 1.073 17 L CA 1.330 56.142 54.840 -0.046 0.000 0.762 17 L CB -0.447 41.608 42.059 -0.006 0.000 0.889 17 L HN 0.219 nan 8.230 nan 0.000 0.433 18 I N 0.392 120.963 120.570 0.002 0.000 2.236 18 I HA -0.369 3.801 4.170 0.000 0.000 0.249 18 I C 1.887 177.998 176.117 -0.011 0.000 1.102 18 I CA 1.769 63.083 61.300 0.023 0.000 1.365 18 I CB -0.397 37.660 38.000 0.094 0.000 1.051 18 I HN 0.287 nan 8.210 nan 0.000 0.420 19 D N -0.313 120.052 120.400 -0.058 0.000 2.178 19 D HA -0.174 4.466 4.640 0.000 0.000 0.202 19 D C 2.237 178.511 176.300 -0.044 0.000 0.974 19 D CA 1.066 55.033 54.000 -0.055 0.000 0.841 19 D CB -0.101 40.638 40.800 -0.102 0.000 0.953 19 D HN 0.532 nan 8.370 nan 0.000 0.478 20 Q N 0.001 119.768 119.800 -0.054 0.000 2.062 20 Q HA 0.041 4.381 4.340 0.000 0.000 0.196 20 Q C 2.271 178.257 176.000 -0.024 0.000 0.967 20 Q CA 1.010 56.790 55.803 -0.038 0.000 0.832 20 Q CB -0.091 28.621 28.738 -0.043 0.000 0.899 20 Q HN 0.188 nan 8.270 nan 0.000 0.442 21 A N 1.317 124.125 122.820 -0.021 0.000 1.884 21 A HA -0.307 4.013 4.320 0.000 0.000 0.219 21 A C 2.357 179.936 177.584 -0.008 0.000 1.197 21 A CA 2.572 54.602 52.037 -0.013 0.000 0.637 21 A CB -1.435 17.560 19.000 -0.008 0.000 0.827 21 A HN 0.591 nan 8.150 nan 0.000 0.450 22 T N -1.803 112.749 114.554 -0.004 0.000 2.674 22 T HA 0.019 4.369 4.350 0.000 0.000 0.265 22 T C 2.048 176.746 174.700 -0.003 0.000 1.039 22 T CA 2.051 64.151 62.100 -0.001 0.000 1.150 22 T CB -0.995 67.876 68.868 0.004 0.000 0.864 22 T HN 0.812 nan 8.240 nan 0.000 0.427 23 A N 1.748 124.564 122.820 -0.007 0.000 1.917 23 A HA -0.190 4.130 4.320 0.000 0.000 0.219 23 A C 2.312 179.892 177.584 -0.007 0.000 1.182 23 A CA 2.274 54.307 52.037 -0.007 0.000 0.633 23 A CB -0.989 18.005 19.000 -0.010 0.000 0.819 23 A HN 0.575 nan 8.150 nan 0.000 0.448 24 E N -0.038 120.157 120.200 -0.009 0.000 2.047 24 E HA -0.096 4.254 4.350 0.000 0.000 0.191 24 E C 1.801 178.398 176.600 -0.006 0.000 0.987 24 E CA 1.328 57.723 56.400 -0.008 0.000 0.799 24 E CB -0.319 29.375 29.700 -0.011 0.000 0.752 24 E HN 0.654 nan 8.360 nan 0.000 0.449 25 I N -0.403 120.164 120.570 -0.005 0.000 2.226 25 I HA -0.252 3.918 4.170 0.000 0.000 0.245 25 I C 2.141 178.257 176.117 -0.002 0.000 1.100 25 I CA 0.743 62.041 61.300 -0.003 0.000 1.374 25 I CB -0.221 37.778 38.000 -0.002 0.000 1.057 25 I HN 0.029 nan 8.210 nan 0.000 0.413 26 V N 0.561 120.474 119.914 -0.001 0.000 2.358 26 V HA -0.251 3.869 4.120 0.000 0.000 0.246 26 V C 2.316 178.409 176.094 -0.001 0.000 1.047 26 V CA 1.721 64.020 62.300 -0.000 0.000 1.035 26 V CB -0.657 31.167 31.823 0.000 0.000 0.658 26 V HN 0.403 nan 8.190 nan 0.000 0.452 27 E N 0.547 120.745 120.200 -0.002 0.000 2.035 27 E HA -0.290 4.060 4.350 0.000 0.000 0.204 27 E C 2.380 178.979 176.600 -0.002 0.000 1.025 27 E CA 2.559 58.958 56.400 -0.003 0.000 0.835 27 E CB -0.399 29.299 29.700 -0.004 0.000 0.764 27 E HN 0.827 nan 8.360 nan 0.000 0.457 28 T N -0.695 113.858 114.554 -0.003 0.000 2.643 28 T HA -0.104 4.246 4.350 0.000 0.000 0.264 28 T C 2.134 176.833 174.700 -0.002 0.000 1.045 28 T CA 1.396 63.495 62.100 -0.002 0.000 1.155 28 T CB -0.605 68.261 68.868 -0.003 0.000 0.863 28 T HN 0.204 nan 8.240 nan 0.000 0.420 29 A N 2.380 125.200 122.820 -0.001 0.000 1.927 29 A HA -0.202 4.118 4.320 0.000 0.000 0.220 29 A C 2.485 180.069 177.584 -0.000 0.000 1.185 29 A CA 2.079 54.116 52.037 -0.001 0.000 0.639 29 A CB -0.748 18.252 19.000 -0.000 0.000 0.820 29 A HN 0.526 nan 8.150 nan 0.000 0.451 30 K N -0.481 119.919 120.400 -0.000 0.000 2.097 30 K HA -0.144 4.176 4.320 0.000 0.000 0.206 30 K C 1.804 178.404 176.600 -0.000 0.000 1.049 30 K CA 1.466 57.753 56.287 0.000 0.000 0.933 30 K CB -0.206 32.294 32.500 0.000 0.000 0.717 30 K HN 0.789 nan 8.250 nan 0.000 0.442 31 R N 0.758 121.258 120.500 -0.001 0.000 2.423 31 R HA 0.034 4.374 4.340 0.000 0.000 0.248 31 R C 0.075 176.374 176.300 -0.001 0.000 1.019 31 R CA 0.405 56.504 56.100 -0.001 0.000 1.119 31 R CB -0.006 30.293 30.300 -0.001 0.000 1.176 31 R HN -0.188 nan 8.270 nan 0.000 0.526 32 T N -0.822 113.731 114.554 -0.001 0.000 3.233 32 T HA 0.360 4.710 4.350 0.000 0.000 0.324 32 T C 0.698 175.398 174.700 -0.000 0.000 0.992 32 T CA 0.308 62.408 62.100 -0.000 0.000 1.414 32 T CB 0.470 69.337 68.868 -0.001 0.000 0.935 32 T HN 0.505 nan 8.240 nan 0.000 0.544 33 G N 3.423 112.223 108.800 0.000 0.000 5.359 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.333 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.333 33 G C 0.897 175.797 174.900 0.001 0.000 1.365 33 G CA 0.213 45.313 45.100 0.000 0.000 1.008 33 G HN 1.783 nan 8.290 nan 0.000 0.816 34 A N 0.988 123.808 122.820 0.001 0.000 2.583 34 A HA 0.441 4.761 4.320 0.000 0.000 0.231 34 A C 1.372 178.956 177.584 0.001 0.000 1.065 34 A CA 1.986 54.024 52.037 0.001 0.000 0.760 34 A CB 0.039 19.040 19.000 0.001 0.000 1.001 34 A HN 1.596 nan 8.150 nan 0.000 0.509 35 Q N 0.574 120.375 119.800 0.001 0.000 2.189 35 Q HA 0.450 4.790 4.340 0.000 0.000 0.223 35 Q C -0.280 175.721 176.000 0.002 0.000 0.828 35 Q CA 0.261 56.065 55.803 0.002 0.000 0.967 35 Q CB -0.083 28.656 28.738 0.002 0.000 1.139 35 Q HN 0.973 nan 8.270 nan 0.000 0.497 36 V N 1.356 121.272 119.914 0.002 0.000 3.627 36 V HA -0.250 3.870 4.120 0.000 0.000 0.518 36 V C 0.499 176.595 176.094 0.004 0.000 0.682 36 V CA 0.870 63.172 62.300 0.003 0.000 2.073 36 V CB -0.502 31.322 31.823 0.003 0.000 2.489 36 V HN 0.560 nan 8.190 nan 0.000 0.513 37 R N 2.286 122.789 120.500 0.004 0.000 2.325 37 R HA 0.425 4.765 4.340 0.000 0.000 0.214 37 R C 0.806 177.110 176.300 0.005 0.000 0.961 37 R CA 1.405 57.508 56.100 0.005 0.000 1.086 37 R CB -0.347 29.956 30.300 0.005 0.000 1.037 37 R HN 2.428 nan 8.270 nan 0.000 0.493 38 G N 0.717 109.520 108.800 0.005 0.000 2.879 38 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 38 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 38 G C -2.698 172.207 174.900 0.007 0.000 1.115 38 G CA -0.604 44.499 45.100 0.006 0.000 0.770 38 G HN 0.117 nan 8.290 nan 0.000 0.601 39 P HA 0.356 nan 4.420 nan 0.000 0.274 39 P C 0.229 177.536 177.300 0.012 0.000 1.291 39 P CA 0.098 63.204 63.100 0.010 0.000 0.815 39 P CB 0.283 31.988 31.700 0.008 0.000 0.897 40 I N 6.981 127.559 120.570 0.014 0.000 2.392 40 I HA 0.250 4.420 4.170 0.000 0.000 0.295 40 I C -0.998 175.132 176.117 0.022 0.000 0.985 40 I CA -2.711 58.598 61.300 0.016 0.000 1.221 40 I CB 2.110 40.119 38.000 0.016 0.000 1.366 40 I HN 0.145 nan 8.210 nan 0.000 0.467 41 P HA 0.037 nan 4.420 nan 0.000 0.215 41 P C -0.110 177.215 177.300 0.042 0.000 1.160 41 P CA 0.506 63.625 63.100 0.032 0.000 0.869 41 P CB 0.624 32.338 31.700 0.023 0.000 0.782 42 L N -1.020 120.224 121.223 0.035 0.000 0.626 42 L HA -0.092 4.248 4.340 0.000 0.000 0.357 42 L C -2.275 174.623 176.870 0.047 0.000 1.004 42 L CA -0.140 54.723 54.840 0.037 0.000 1.223 42 L CB -2.407 39.675 42.059 0.039 0.000 0.120 42 L HN 0.190 nan 8.230 nan 0.000 0.114 43 P HA 0.094 nan 4.420 nan 0.000 0.263 43 P C -0.287 177.045 177.300 0.055 0.000 1.195 43 P CA 0.010 63.136 63.100 0.043 0.000 0.762 43 P CB 0.523 32.240 31.700 0.028 0.000 0.799 44 T N 4.368 118.967 114.554 0.075 0.000 2.910 44 T HA 0.269 4.619 4.350 0.000 0.000 0.293 44 T C 0.570 175.290 174.700 0.034 0.000 1.015 44 T CA -0.475 61.672 62.100 0.077 0.000 1.094 44 T CB 0.570 69.523 68.868 0.141 0.000 0.968 44 T HN 0.256 nan 8.240 nan 0.000 0.521 45 R N 2.604 123.112 120.500 0.014 0.000 2.338 45 R HA 0.318 4.658 4.340 0.000 0.000 0.317 45 R C -0.084 176.197 176.300 -0.032 0.000 0.968 45 R CA -0.684 55.412 56.100 -0.006 0.000 0.849 45 R CB 1.433 31.732 30.300 -0.001 0.000 1.128 45 R HN 0.647 nan 8.270 nan 0.000 0.448 46 K N 1.576 121.952 120.400 -0.041 0.000 2.425 46 K HA 0.333 4.653 4.320 0.000 0.000 0.259 46 K C -0.777 175.778 176.600 -0.074 0.000 0.978 46 K CA -0.858 55.394 56.287 -0.058 0.000 0.883 46 K CB 1.659 34.133 32.500 -0.045 0.000 1.110 46 K HN 0.169 nan 8.250 nan 0.000 0.436 47 E N 3.393 123.545 120.200 -0.079 0.000 1.941 47 E HA 0.152 4.502 4.350 0.000 0.000 0.275 47 E C -0.382 176.076 176.600 -0.237 0.000 1.113 47 E CA -0.133 56.163 56.400 -0.173 0.000 0.878 47 E CB 0.521 30.150 29.700 -0.119 0.000 1.070 47 E HN 0.352 nan 8.360 nan 0.000 0.399 48 R N 1.701 122.036 120.500 -0.275 0.000 2.726 48 R HA 0.470 4.810 4.340 0.000 0.000 0.272 48 R C -0.383 175.633 176.300 -0.474 0.000 1.097 48 R CA -0.070 55.924 56.100 -0.178 0.000 1.198 48 R CB 0.580 30.815 30.300 -0.108 0.000 1.114 48 R HN 0.334 nan 8.270 nan 0.000 0.550 49 F N -1.172 118.782 119.950 0.007 0.000 2.596 49 F HA 0.246 4.773 4.527 0.000 0.000 0.311 49 F C -0.252 175.489 175.800 -0.098 0.000 1.116 49 F CA -0.617 57.379 58.000 -0.007 0.000 0.957 49 F CB 2.481 41.527 39.000 0.077 0.000 1.250 49 F HN 0.280 nan 8.300 nan 0.000 0.444 50 T N 2.777 117.368 114.554 0.061 0.000 2.888 50 T HA 0.760 5.110 4.350 0.000 0.000 0.284 50 T C -1.354 173.315 174.700 -0.052 0.000 1.017 50 T CA -0.771 61.298 62.100 -0.052 0.000 1.022 50 T CB 1.929 70.768 68.868 -0.047 0.000 1.013 50 T HN 0.580 nan 8.240 nan 0.000 0.465 51 V N 3.595 123.431 119.914 -0.130 0.000 2.915 51 V HA 0.352 4.472 4.120 0.000 0.000 0.282 51 V C -1.780 174.255 176.094 -0.098 0.000 1.445 51 V CA -1.071 61.173 62.300 -0.093 0.000 0.953 51 V CB 1.351 33.125 31.823 -0.082 0.000 1.140 51 V HN 0.750 nan 8.190 nan 0.000 0.440 52 L N 6.476 127.669 121.223 -0.049 0.000 2.559 52 L HA 0.237 4.577 4.340 0.000 0.000 0.274 52 L C 1.422 178.277 176.870 -0.026 0.000 1.205 52 L CA 1.200 56.018 54.840 -0.038 0.000 0.907 52 L CB 0.295 42.340 42.059 -0.022 0.000 1.153 52 L HN 0.790 nan 8.230 nan 0.000 0.490 53 I N 0.806 121.361 120.570 -0.026 0.000 2.333 53 I HA -0.082 4.088 4.170 0.000 0.000 0.246 53 I C 1.317 177.443 176.117 0.016 0.000 1.106 53 I CA 0.563 61.863 61.300 -0.001 0.000 1.411 53 I CB 0.353 38.353 38.000 -0.000 0.000 1.082 53 I HN 0.674 nan 8.210 nan 0.000 0.420 54 S N 2.254 117.961 115.700 0.012 0.000 2.525 54 S HA 0.394 4.864 4.470 0.000 0.000 0.278 54 S C -2.292 172.328 174.600 0.033 0.000 1.234 54 S CA -1.530 56.685 58.200 0.024 0.000 1.058 54 S CB 0.832 64.044 63.200 0.021 0.000 0.983 54 S HN 0.135 nan 8.310 nan 0.000 0.495 55 P HA 0.232 nan 4.420 nan 0.000 0.281 55 P C -0.712 176.675 177.300 0.145 0.000 1.252 55 P CA 0.286 63.431 63.100 0.074 0.000 0.778 55 P CB 0.090 31.827 31.700 0.063 0.000 0.895 56 H N 0.993 120.064 119.070 0.003 0.000 4.103 56 H HA -0.163 4.393 4.556 0.000 0.000 0.284 56 H C 0.066 175.394 175.328 0.001 0.000 0.687 56 H CA 0.821 56.870 56.048 0.002 0.000 0.806 56 H CB -1.012 28.752 29.762 0.002 0.000 1.259 56 H HN 0.452 nan 8.280 nan 0.000 0.315 57 V N 4.170 123.827 119.914 -0.428 0.000 3.912 57 V HA -0.370 3.750 4.120 0.000 0.000 0.553 57 V C 0.410 176.441 176.094 -0.105 0.000 0.768 57 V CA 1.395 63.528 62.300 -0.278 0.000 2.131 57 V CB -0.241 31.419 31.823 -0.271 0.000 2.490 57 V HN 1.705 nan 8.190 nan 0.000 0.525 58 N N -0.256 118.401 118.700 -0.072 0.000 2.531 58 N HA -0.164 4.576 4.740 0.000 0.000 0.279 58 N C 0.417 175.903 175.510 -0.039 0.000 1.267 58 N CA 1.317 54.344 53.050 -0.038 0.000 0.663 58 N CB -0.611 37.866 38.487 -0.016 0.000 0.886 58 N HN 0.929 nan 8.380 nan 0.000 0.544 59 K N -0.759 119.617 120.400 -0.041 0.000 2.166 59 K HA 0.107 4.427 4.320 0.000 0.000 0.201 59 K C 0.745 177.326 176.600 -0.032 0.000 1.052 59 K CA 0.587 56.852 56.287 -0.037 0.000 0.969 59 K CB 0.240 32.717 32.500 -0.038 0.000 0.761 59 K HN -0.002 nan 8.250 nan 0.000 0.459 60 D N 1.049 121.432 120.400 -0.027 0.000 2.379 60 D HA 0.047 4.687 4.640 0.000 0.000 0.243 60 D C 1.059 177.345 176.300 -0.023 0.000 1.088 60 D CA 0.633 54.618 54.000 -0.024 0.000 0.925 60 D CB 0.382 41.170 40.800 -0.019 0.000 0.888 60 D HN 0.458 nan 8.370 nan 0.000 0.529 61 A N 0.274 123.079 122.820 -0.025 0.000 2.070 61 A HA 0.157 4.477 4.320 0.000 0.000 0.221 61 A C 0.940 178.502 177.584 -0.036 0.000 1.603 61 A CA 0.327 52.350 52.037 -0.024 0.000 0.639 61 A CB 0.315 19.304 19.000 -0.018 0.000 1.235 61 A HN 0.072 nan 8.150 nan 0.000 0.518 62 R N -0.972 119.501 120.500 -0.045 0.000 3.698 62 R HA -0.166 4.174 4.340 0.000 0.000 0.550 62 R C -1.348 174.892 176.300 -0.100 0.000 0.241 62 R CA 1.303 57.360 56.100 -0.072 0.000 1.705 62 R CB -1.377 28.881 30.300 -0.070 0.000 0.994 62 R HN 0.731 nan 8.270 nan 0.000 0.570 63 D N -0.246 120.047 120.400 -0.179 0.000 2.836 63 D HA 0.173 4.813 4.640 0.000 0.000 0.215 63 D C -1.336 174.716 176.300 -0.412 0.000 1.255 63 D CA -0.365 53.481 54.000 -0.256 0.000 0.822 63 D CB 0.990 41.621 40.800 -0.282 0.000 1.656 63 D HN 0.213 nan 8.370 nan 0.000 0.511 64 Q N 2.656 122.304 119.800 -0.254 0.000 2.314 64 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 64 Q C -0.711 175.283 176.000 -0.010 0.000 0.951 64 Q CA -0.243 55.463 55.803 -0.162 0.000 0.909 64 Q CB 1.457 30.167 28.738 -0.046 0.000 1.236 64 Q HN 0.529 nan 8.270 nan 0.000 0.444 65 Y N 0.668 121.027 120.300 0.098 0.000 2.602 65 Y HA 0.509 5.059 4.550 0.000 0.000 0.330 65 Y C 0.545 176.540 175.900 0.159 0.000 1.114 65 Y CA -1.056 57.105 58.100 0.101 0.000 1.182 65 Y CB 2.089 40.595 38.460 0.078 0.000 1.305 65 Y HN 0.553 nan 8.280 nan 0.000 0.502 66 E N 0.371 120.752 120.200 0.301 0.000 2.388 66 E HA 0.478 4.828 4.350 0.000 0.000 0.282 66 E C -2.256 174.390 176.600 0.077 0.000 1.026 66 E CA -0.717 55.803 56.400 0.200 0.000 0.820 66 E CB 1.692 31.446 29.700 0.091 0.000 1.226 66 E HN 0.572 nan 8.360 nan 0.000 0.432 67 I N 1.797 122.389 120.570 0.037 0.000 2.433 67 I HA 0.450 4.620 4.170 0.000 0.000 0.292 67 I C -0.375 175.629 176.117 -0.188 0.000 1.001 67 I CA -0.960 60.250 61.300 -0.150 0.000 1.119 67 I CB 1.885 39.766 38.000 -0.198 0.000 1.289 67 I HN 0.412 nan 8.210 nan 0.000 0.438 68 R N 3.985 124.317 120.500 -0.280 0.000 2.352 68 R HA 0.318 4.658 4.340 0.000 0.000 0.304 68 R C -0.910 175.133 176.300 -0.428 0.000 1.104 68 R CA -0.523 55.391 56.100 -0.310 0.000 0.991 68 R CB 1.173 31.296 30.300 -0.295 0.000 1.140 68 R HN 0.520 nan 8.270 nan 0.000 0.540 69 T N 2.596 117.004 114.554 -0.242 0.000 2.992 69 T HA 0.153 4.503 4.350 0.000 0.000 0.299 69 T C 0.223 174.906 174.700 -0.029 0.000 1.027 69 T CA -0.619 61.458 62.100 -0.039 0.000 1.001 69 T CB -0.046 68.885 68.868 0.106 0.000 1.005 69 T HN 0.297 nan 8.240 nan 0.000 0.599 70 H N 3.057 122.209 119.070 0.137 0.000 2.707 70 H HA 0.479 5.035 4.556 0.000 0.000 0.359 70 H C 0.521 175.904 175.328 0.092 0.000 1.113 70 H CA -0.510 55.600 56.048 0.105 0.000 1.422 70 H CB 0.791 30.624 29.762 0.118 0.000 1.443 70 H HN 0.636 nan 8.280 nan 0.000 0.591 71 L N -0.082 121.263 121.223 0.202 0.000 2.403 71 L HA 0.800 5.140 4.340 0.000 0.000 0.253 71 L C -0.975 175.949 176.870 0.090 0.000 1.045 71 L CA -1.232 53.681 54.840 0.122 0.000 0.845 71 L CB 2.528 44.642 42.059 0.091 0.000 1.447 71 L HN 0.273 nan 8.230 nan 0.000 0.411 72 R N 1.459 121.996 120.500 0.062 0.000 2.626 72 R HA 0.390 4.730 4.340 0.000 0.000 0.274 72 R C -0.003 176.317 176.300 0.033 0.000 1.031 72 R CA -0.734 55.392 56.100 0.044 0.000 0.898 72 R CB 2.217 32.539 30.300 0.036 0.000 1.222 72 R HN 0.809 nan 8.270 nan 0.000 0.455 73 L N 1.870 123.109 121.223 0.027 0.000 2.084 73 L HA -0.032 4.308 4.340 0.000 0.000 0.202 73 L C 0.993 177.873 176.870 0.016 0.000 1.074 73 L CA 1.847 56.700 54.840 0.021 0.000 0.757 73 L CB -0.302 41.768 42.059 0.019 0.000 0.918 73 L HN 0.552 nan 8.230 nan 0.000 0.444 74 V N -0.547 119.375 119.914 0.014 0.000 0.682 74 V HA -0.398 3.722 4.120 0.000 0.000 0.092 74 V C 0.504 176.603 176.094 0.009 0.000 0.919 74 V CA 1.642 63.948 62.300 0.010 0.000 3.126 74 V CB -1.494 30.335 31.823 0.009 0.000 0.271 74 V HN 0.879 nan 8.190 nan 0.000 0.224 75 D N 0.802 121.207 120.400 0.008 0.000 5.864 75 D HA -0.156 4.484 4.640 0.000 0.000 0.244 75 D C -0.695 175.608 176.300 0.005 0.000 1.511 75 D CA 0.956 54.960 54.000 0.007 0.000 1.451 75 D CB -0.248 40.556 40.800 0.008 0.000 0.732 75 D HN 1.208 nan 8.370 nan 0.000 0.394 76 I N 0.774 121.346 120.570 0.004 0.000 2.499 76 I HA 0.613 4.783 4.170 0.000 0.000 0.296 76 I C 0.463 176.582 176.117 0.003 0.000 0.992 76 I CA -0.720 60.582 61.300 0.003 0.000 1.297 76 I CB 1.461 39.462 38.000 0.002 0.000 1.410 76 I HN 0.169 nan 8.210 nan 0.000 0.507 77 V N 1.001 120.917 119.914 0.003 0.000 2.715 77 V HA 0.668 4.788 4.120 0.000 0.000 0.310 77 V C -0.281 175.814 176.094 0.002 0.000 1.054 77 V CA -1.014 61.288 62.300 0.003 0.000 0.928 77 V CB 0.877 32.702 31.823 0.003 0.000 1.007 77 V HN 0.875 nan 8.190 nan 0.000 0.437 78 E N 0.146 120.347 120.200 0.002 0.000 2.320 78 E HA -0.142 4.208 4.350 0.000 0.000 0.234 78 E C -2.228 174.373 176.600 0.001 0.000 1.183 78 E CA 0.737 57.138 56.400 0.001 0.000 0.713 78 E CB -1.910 27.791 29.700 0.001 0.000 1.226 78 E HN 0.820 nan 8.360 nan 0.000 0.382 79 P HA 0.029 nan 4.420 nan 0.000 0.271 79 P C -0.120 177.180 177.300 0.001 0.000 1.233 79 P CA 0.083 63.184 63.100 0.001 0.000 0.789 79 P CB 0.930 32.631 31.700 0.001 0.000 0.951 80 T N -0.171 114.383 114.554 0.000 0.000 2.906 80 T HA 0.114 4.464 4.350 0.000 0.000 0.295 80 T C 1.064 175.764 174.700 -0.000 0.000 1.075 80 T CA -0.520 61.580 62.100 0.000 0.000 1.005 80 T CB 1.866 70.734 68.868 -0.000 0.000 1.136 80 T HN 0.498 nan 8.240 nan 0.000 0.498 81 E N 1.738 121.938 120.200 -0.000 0.000 2.058 81 E HA -0.243 4.107 4.350 0.000 0.000 0.194 81 E C 1.611 178.211 176.600 -0.001 0.000 0.997 81 E CA 1.783 58.183 56.400 -0.000 0.000 0.801 81 E CB -0.005 29.695 29.700 -0.000 0.000 0.746 81 E HN 0.709 nan 8.360 nan 0.000 0.450 82 K N -0.349 120.050 120.400 -0.001 0.000 2.103 82 K HA 0.020 4.340 4.320 0.000 0.000 0.204 82 K C 2.208 178.808 176.600 -0.001 0.000 1.052 82 K CA 1.558 57.844 56.287 -0.001 0.000 0.945 82 K CB -0.497 32.002 32.500 -0.001 0.000 0.722 82 K HN -0.085 nan 8.250 nan 0.000 0.443 83 T N 1.525 116.079 114.554 -0.001 0.000 2.759 83 T HA -0.120 4.230 4.350 0.000 0.000 0.269 83 T C 2.025 176.724 174.700 -0.001 0.000 1.042 83 T CA 1.565 63.664 62.100 -0.001 0.000 1.140 83 T CB -0.413 68.454 68.868 -0.000 0.000 0.864 83 T HN 0.053 nan 8.240 nan 0.000 0.455 84 V N 2.591 122.505 119.914 -0.001 0.000 2.332 84 V HA -0.200 3.920 4.120 0.000 0.000 0.248 84 V C 2.319 178.412 176.094 -0.002 0.000 1.055 84 V CA 1.752 64.052 62.300 -0.001 0.000 1.038 84 V CB -0.680 31.143 31.823 -0.001 0.000 0.651 84 V HN 0.501 nan 8.190 nan 0.000 0.450 85 D N 1.186 121.585 120.400 -0.002 0.000 2.182 85 D HA -0.153 4.487 4.640 0.000 0.000 0.201 85 D C 2.136 178.434 176.300 -0.003 0.000 0.986 85 D CA 1.566 55.564 54.000 -0.002 0.000 0.847 85 D CB -0.337 40.462 40.800 -0.002 0.000 0.942 85 D HN 0.506 nan 8.370 nan 0.000 0.467 86 A N 0.656 123.474 122.820 -0.003 0.000 2.234 86 A HA -0.113 4.207 4.320 0.000 0.000 0.216 86 A C 1.976 179.558 177.584 -0.004 0.000 1.167 86 A CA 0.721 52.756 52.037 -0.003 0.000 0.698 86 A CB -0.313 18.686 19.000 -0.003 0.000 0.779 86 A HN 0.146 nan 8.150 nan 0.000 0.475 87 L N -2.360 118.861 121.223 -0.004 0.000 2.408 87 L HA 0.145 4.485 4.340 0.000 0.000 0.215 87 L C 1.724 178.591 176.870 -0.005 0.000 1.081 87 L CA 0.922 55.759 54.840 -0.004 0.000 0.840 87 L CB -0.896 41.161 42.059 -0.003 0.000 1.002 87 L HN 0.332 nan 8.230 nan 0.000 0.468 88 M N -0.802 118.795 119.600 -0.005 0.000 2.618 88 M HA 0.052 4.532 4.480 0.000 0.000 0.240 88 M C 1.149 177.445 176.300 -0.006 0.000 1.123 88 M CA 0.941 56.238 55.300 -0.005 0.000 1.060 88 M CB -0.166 32.431 32.600 -0.004 0.000 1.535 88 M HN 0.021 nan 8.290 nan 0.000 0.507 89 R N -0.784 119.713 120.500 -0.006 0.000 2.590 89 R HA 0.417 4.757 4.340 0.000 0.000 0.410 89 R C -0.803 175.493 176.300 -0.007 0.000 1.010 89 R CA -0.131 55.966 56.100 -0.006 0.000 1.155 89 R CB 0.886 31.183 30.300 -0.005 0.000 1.455 89 R HN 0.090 nan 8.270 nan 0.000 0.567 90 L N 2.090 123.308 121.223 -0.007 0.000 2.490 90 L HA 0.276 4.616 4.340 0.000 0.000 0.261 90 L C -1.880 174.984 176.870 -0.010 0.000 1.232 90 L CA -0.275 54.560 54.840 -0.008 0.000 0.892 90 L CB 1.185 43.239 42.059 -0.007 0.000 1.085 90 L HN 0.124 nan 8.230 nan 0.000 0.491 91 D N 3.204 123.597 120.400 -0.012 0.000 3.250 91 D HA 0.223 4.863 4.640 0.000 0.000 0.252 91 D C -0.517 175.772 176.300 -0.018 0.000 1.342 91 D CA -0.440 53.551 54.000 -0.014 0.000 0.807 91 D CB 0.087 40.879 40.800 -0.013 0.000 1.449 91 D HN 0.060 nan 8.370 nan 0.000 0.610 92 L N 0.710 121.922 121.223 -0.019 0.000 2.891 92 L HA 0.867 5.207 4.340 0.000 0.000 0.216 92 L C 0.890 177.744 176.870 -0.027 0.000 1.209 92 L CA -0.453 54.374 54.840 -0.021 0.000 0.957 92 L CB -0.558 41.490 42.059 -0.019 0.000 1.876 92 L HN 0.632 nan 8.230 nan 0.000 0.532 93 A N -0.437 122.366 122.820 -0.029 0.000 1.524 93 A HA -0.028 4.292 4.320 0.000 0.000 0.196 93 A C 1.140 178.694 177.584 -0.049 0.000 1.263 93 A CA 0.588 52.603 52.037 -0.037 0.000 0.624 93 A CB -1.560 17.419 19.000 -0.036 0.000 1.151 93 A HN 1.108 nan 8.150 nan 0.000 0.179 94 A N 2.728 125.516 122.820 -0.053 0.000 2.019 94 A HA 0.220 4.540 4.320 0.000 0.000 0.219 94 A C 2.487 180.009 177.584 -0.102 0.000 1.164 94 A CA 2.405 54.402 52.037 -0.066 0.000 0.644 94 A CB -0.820 18.144 19.000 -0.059 0.000 0.805 94 A HN 2.400 nan 8.150 nan 0.000 0.449 95 G N 0.053 108.784 108.800 -0.115 0.000 2.556 95 G HA2 0.076 4.037 3.960 0.000 0.000 0.215 95 G HA3 0.076 4.037 3.960 0.000 0.000 0.215 95 G C 0.942 175.736 174.900 -0.176 0.000 1.258 95 G CA 1.216 46.204 45.100 -0.187 0.000 0.811 95 G HN 1.144 nan 8.290 nan 0.000 0.557 96 V N 1.261 121.113 119.914 -0.103 0.000 2.644 96 V HA 0.320 4.440 4.120 0.000 0.000 0.305 96 V C -0.158 175.897 176.094 -0.065 0.000 1.053 96 V CA -0.188 62.072 62.300 -0.066 0.000 1.186 96 V CB 0.650 32.453 31.823 -0.033 0.000 0.895 96 V HN 0.575 nan 8.190 nan 0.000 0.490 97 D N 4.393 124.762 120.400 -0.051 0.000 2.506 97 D HA 0.735 5.375 4.640 0.000 0.000 0.254 97 D C -0.176 176.114 176.300 -0.017 0.000 1.089 97 D CA -0.222 53.755 54.000 -0.039 0.000 1.050 97 D CB 2.017 42.792 40.800 -0.041 0.000 1.221 97 D HN 1.017 nan 8.370 nan 0.000 0.589 98 V N -3.959 115.948 119.914 -0.012 0.000 3.078 98 V HA 0.600 4.721 4.120 0.000 0.000 0.311 98 V C -0.653 175.441 176.094 0.001 0.000 1.138 98 V CA -0.776 61.522 62.300 -0.004 0.000 1.007 98 V CB 1.761 33.581 31.823 -0.006 0.000 1.045 98 V HN 0.677 nan 8.190 nan 0.000 0.432 99 Q N 2.289 122.092 119.800 0.005 0.000 2.147 99 Q HA 0.411 4.751 4.340 0.000 0.000 0.287 99 Q C -0.218 175.786 176.000 0.006 0.000 0.863 99 Q CA -0.313 55.494 55.803 0.007 0.000 1.073 99 Q CB 1.372 30.116 28.738 0.011 0.000 1.298 99 Q HN 0.929 nan 8.270 nan 0.000 0.411 100 I N -0.218 120.354 120.570 0.004 0.000 2.683 100 I HA 0.262 4.432 4.170 0.000 0.000 0.286 100 I C 0.382 176.501 176.117 0.004 0.000 1.175 100 I CA 0.387 61.689 61.300 0.004 0.000 1.429 100 I CB 0.263 38.264 38.000 0.002 0.000 1.371 100 I HN 0.104 nan 8.210 nan 0.000 0.569 101 S N 5.207 120.910 115.700 0.004 0.000 2.714 101 S HA 0.629 5.099 4.470 0.000 0.000 0.280 101 S C -0.665 173.938 174.600 0.004 0.000 1.200 101 S CA -1.211 56.992 58.200 0.004 0.000 0.900 101 S CB 0.866 64.069 63.200 0.005 0.000 1.235 101 S HN 0.643 nan 8.310 nan 0.000 0.512 102 L N 0.000 121.225 121.223 0.004 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502