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 2eky_1_G DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.303 176.300 0.005 0.000 1.140 4 M CA 0.000 55.306 55.300 0.010 0.000 0.988 4 M CB 0.000 32.606 32.600 0.010 0.000 1.302 5 R N 3.741 124.244 120.500 0.004 0.000 2.423 5 R HA 0.472 4.812 4.340 0.001 0.000 0.293 5 R C -0.916 175.381 176.300 -0.005 0.000 1.196 5 R CA -0.465 55.634 56.100 -0.002 0.000 1.262 5 R CB 0.738 31.036 30.300 -0.003 0.000 1.116 5 R HN 0.809 nan 8.270 nan 0.000 0.566 6 K N 3.169 123.565 120.400 -0.006 0.000 2.298 6 K HA 0.225 4.546 4.320 0.001 0.000 0.280 6 K C -0.432 176.157 176.600 -0.019 0.000 1.032 6 K CA -0.375 55.906 56.287 -0.010 0.000 0.958 6 K CB 0.937 33.432 32.500 -0.007 0.000 0.978 6 K HN 0.383 nan 8.250 nan 0.000 0.472 7 V N 0.163 120.062 119.914 -0.026 0.000 3.181 7 V HA 0.610 4.731 4.120 0.001 0.000 0.308 7 V C -1.145 174.922 176.094 -0.044 0.000 1.214 7 V CA -1.056 61.222 62.300 -0.037 0.000 1.053 7 V CB 1.931 33.727 31.823 -0.046 0.000 1.069 7 V HN 0.405 nan 8.190 nan 0.000 0.441 8 V N 1.272 121.156 119.914 -0.051 0.000 2.555 8 V HA 0.981 5.101 4.120 0.001 0.000 0.302 8 V C 0.437 176.485 176.094 -0.078 0.000 1.038 8 V CA 0.412 62.677 62.300 -0.058 0.000 0.887 8 V CB 1.136 32.930 31.823 -0.047 0.000 0.991 8 V HN 1.592 nan 8.190 nan 0.000 0.434 9 A N 3.706 126.467 122.820 -0.099 0.000 2.532 9 A HA 0.930 5.251 4.320 0.001 0.000 0.290 9 A C -1.013 176.490 177.584 -0.135 0.000 1.143 9 A CA -0.652 51.310 52.037 -0.125 0.000 0.728 9 A CB 2.090 20.996 19.000 -0.156 0.000 1.317 9 A HN 0.796 nan 8.150 nan 0.000 0.414 10 E N 0.146 120.262 120.200 -0.140 0.000 2.275 10 E HA 0.614 4.965 4.350 0.001 0.000 0.270 10 E C -1.920 174.605 176.600 -0.124 0.000 0.882 10 E CA -0.482 55.844 56.400 -0.124 0.000 0.758 10 E CB 2.116 31.769 29.700 -0.078 0.000 1.195 10 E HN 0.480 nan 8.360 nan 0.000 0.419 11 V N 2.561 122.409 119.914 -0.109 0.000 2.823 11 V HA 0.619 4.739 4.120 0.001 0.000 0.312 11 V C -0.785 175.378 176.094 0.114 0.000 1.072 11 V CA -0.654 61.653 62.300 0.011 0.000 0.937 11 V CB 2.004 33.849 31.823 0.035 0.000 1.013 11 V HN 0.760 nan 8.190 nan 0.000 0.430 12 S N 3.838 119.654 115.700 0.193 0.000 2.677 12 S HA 0.737 5.207 4.470 0.001 0.000 0.283 12 S C -1.195 173.542 174.600 0.228 0.000 1.159 12 S CA -0.592 57.718 58.200 0.183 0.000 1.001 12 S CB 1.224 64.493 63.200 0.114 0.000 1.032 12 S HN 0.515 nan 8.310 nan 0.000 0.487 13 I N 4.125 124.824 120.570 0.214 0.000 2.382 13 I HA 0.384 4.555 4.170 0.001 0.000 0.285 13 I C -0.917 175.269 176.117 0.114 0.000 1.007 13 I CA -0.818 60.586 61.300 0.173 0.000 1.142 13 I CB 1.319 39.406 38.000 0.145 0.000 1.289 13 I HN 0.570 nan 8.210 nan 0.000 0.453 14 I N 8.765 129.391 120.570 0.093 0.000 2.328 14 I HA 0.346 4.517 4.170 0.001 0.000 0.287 14 I C -2.220 173.902 176.117 0.009 0.000 1.012 14 I CA -2.675 58.661 61.300 0.060 0.000 1.195 14 I CB 0.974 39.011 38.000 0.061 0.000 1.350 14 I HN 0.237 nan 8.210 nan 0.000 0.464 15 P HA 0.369 nan 4.420 nan 0.000 0.285 15 P C -0.857 176.388 177.300 -0.092 0.000 1.259 15 P CA -0.392 62.620 63.100 -0.146 0.000 0.794 15 P CB 1.687 33.178 31.700 -0.348 0.000 0.940 16 L N 1.926 123.089 121.223 -0.100 0.000 2.334 16 L HA 0.575 4.916 4.340 0.001 0.000 0.276 16 L C 1.180 178.011 176.870 -0.065 0.000 1.014 16 L CA -0.451 54.356 54.840 -0.055 0.000 0.815 16 L CB 1.475 43.514 42.059 -0.033 0.000 1.268 16 L HN 0.745 nan 8.230 nan 0.000 0.428 17 G N 1.850 110.631 108.800 -0.031 0.000 2.204 17 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 17 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 17 G C 0.371 175.265 174.900 -0.010 0.000 1.062 17 G CA -0.254 44.833 45.100 -0.022 0.000 0.798 17 G HN 0.569 nan 8.290 nan 0.000 0.496 18 K N -0.387 120.025 120.400 0.020 0.000 2.553 18 K HA 0.472 4.793 4.320 0.001 0.000 0.205 18 K C 1.036 177.695 176.600 0.098 0.000 1.168 18 K CA 0.611 56.948 56.287 0.083 0.000 1.043 18 K CB 0.939 33.544 32.500 0.175 0.000 0.967 18 K HN 1.849 nan 8.250 nan 0.000 0.585 19 G N 0.629 109.465 108.800 0.061 0.000 2.663 19 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 19 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 19 G C 0.666 175.599 174.900 0.056 0.000 1.288 19 G CA -0.317 44.814 45.100 0.051 0.000 0.836 19 G HN 0.068 nan 8.290 nan 0.000 0.584 20 A N -0.124 122.721 122.820 0.041 0.000 1.940 20 A HA 0.317 4.637 4.320 0.001 0.000 0.219 20 A C 1.848 179.460 177.584 0.047 0.000 1.176 20 A CA 2.374 54.435 52.037 0.039 0.000 0.631 20 A CB -0.390 18.626 19.000 0.027 0.000 0.814 20 A HN 1.812 nan 8.150 nan 0.000 0.446 21 S N -0.178 115.547 115.700 0.043 0.000 2.430 21 S HA 0.348 4.818 4.470 0.001 0.000 0.282 21 S C 0.617 175.251 174.600 0.058 0.000 1.186 21 S CA 0.239 58.458 58.200 0.032 0.000 1.060 21 S CB 1.118 64.320 63.200 0.004 0.000 0.966 21 S HN 0.805 nan 8.310 nan 0.000 0.501 22 V N 0.863 120.819 119.914 0.070 0.000 3.252 22 V HA 0.141 4.261 4.120 0.001 0.000 0.320 22 V C 1.560 177.672 176.094 0.029 0.000 1.459 22 V CA 0.167 62.559 62.300 0.153 0.000 1.095 22 V CB -0.342 31.631 31.823 0.249 0.000 0.997 22 V HN 0.777 nan 8.190 nan 0.000 0.469 23 S N 0.985 116.662 115.700 -0.038 0.000 2.402 23 S HA -0.317 4.154 4.470 0.001 0.000 0.233 23 S C 1.879 176.405 174.600 -0.124 0.000 1.030 23 S CA 2.050 60.219 58.200 -0.052 0.000 1.003 23 S CB -0.546 62.627 63.200 -0.045 0.000 0.813 23 S HN 0.766 nan 8.310 nan 0.000 0.477 24 K N 0.233 120.463 120.400 -0.285 0.000 2.057 24 K HA -0.164 4.157 4.320 0.001 0.000 0.207 24 K C 1.796 178.195 176.600 -0.335 0.000 1.049 24 K CA 1.652 57.712 56.287 -0.379 0.000 0.931 24 K CB -0.332 31.805 32.500 -0.605 0.000 0.714 24 K HN 0.522 nan 8.250 nan 0.000 0.440 25 Y N 0.348 120.635 120.300 -0.023 0.000 2.220 25 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 25 Y C 2.326 178.204 175.900 -0.037 0.000 1.129 25 Y CA 0.471 58.550 58.100 -0.036 0.000 1.161 25 Y CB -0.710 37.730 38.460 -0.034 0.000 0.997 25 Y HN -0.179 nan 8.280 nan 0.000 0.522 26 V N 0.499 120.480 119.914 0.112 0.000 2.407 26 V HA -0.303 3.818 4.120 0.001 0.000 0.248 26 V C 2.150 178.262 176.094 0.032 0.000 1.055 26 V CA 1.922 64.268 62.300 0.076 0.000 1.049 26 V CB -0.566 31.305 31.823 0.079 0.000 0.662 26 V HN 0.372 nan 8.190 nan 0.000 0.455 27 K N -0.022 120.379 120.400 0.003 0.000 2.097 27 K HA -0.209 4.112 4.320 0.001 0.000 0.206 27 K C 2.280 178.861 176.600 -0.030 0.000 1.049 27 K CA 1.470 57.751 56.287 -0.010 0.000 0.933 27 K CB -0.195 32.288 32.500 -0.028 0.000 0.717 27 K HN 0.361 nan 8.250 nan 0.000 0.442 28 K N 0.917 121.296 120.400 -0.035 0.000 2.057 28 K HA -0.140 4.181 4.320 0.001 0.000 0.207 28 K C 2.118 178.645 176.600 -0.121 0.000 1.049 28 K CA 1.281 57.538 56.287 -0.050 0.000 0.931 28 K CB -0.096 32.398 32.500 -0.009 0.000 0.714 28 K HN 0.123 nan 8.250 nan 0.000 0.440 29 A N 1.323 124.047 122.820 -0.159 0.000 1.902 29 A HA -0.141 4.180 4.320 0.001 0.000 0.217 29 A C 2.086 179.255 177.584 -0.690 0.000 1.181 29 A CA 1.521 53.319 52.037 -0.399 0.000 0.623 29 A CB -0.589 18.244 19.000 -0.278 0.000 0.818 29 A HN 0.348 nan 8.150 nan 0.000 0.443 30 I N -0.529 119.876 120.570 -0.275 0.000 2.226 30 I HA -0.223 3.948 4.170 0.001 0.000 0.245 30 I C 2.495 178.602 176.117 -0.017 0.000 1.100 30 I CA 1.282 62.574 61.300 -0.014 0.000 1.374 30 I CB -0.390 37.693 38.000 0.138 0.000 1.057 30 I HN 0.297 nan 8.210 nan 0.000 0.413 31 E N 0.550 120.720 120.200 -0.048 0.000 2.118 31 E HA -0.168 4.183 4.350 0.001 0.000 0.195 31 E C 2.408 179.004 176.600 -0.007 0.000 0.992 31 E CA 1.092 57.488 56.400 -0.007 0.000 0.804 31 E CB -0.256 29.432 29.700 -0.019 0.000 0.741 31 E HN 0.328 nan 8.360 nan 0.000 0.458 32 V N 0.929 120.778 119.914 -0.108 0.000 2.343 32 V HA -0.245 3.876 4.120 0.001 0.000 0.247 32 V C 2.101 178.284 176.094 0.148 0.000 1.051 32 V CA 1.578 63.854 62.300 -0.039 0.000 1.036 32 V CB -0.614 31.113 31.823 -0.159 0.000 0.654 32 V HN 0.117 nan 8.190 nan 0.000 0.451 33 F N 0.847 120.894 119.950 0.162 0.000 2.126 33 F HA -0.151 4.376 4.527 0.001 0.000 0.299 33 F C 2.257 178.188 175.800 0.219 0.000 1.096 33 F CA 1.224 59.323 58.000 0.165 0.000 1.255 33 F CB -0.948 38.106 39.000 0.089 0.000 0.997 33 F HN 0.108 nan 8.300 nan 0.000 0.479 34 K N 0.251 120.847 120.400 0.326 0.000 2.519 34 K HA -0.122 4.198 4.320 0.001 0.000 0.196 34 K C 1.664 178.358 176.600 0.157 0.000 1.041 34 K CA 0.691 57.103 56.287 0.209 0.000 0.954 34 K CB -0.168 32.415 32.500 0.137 0.000 0.774 34 K HN 0.297 nan 8.250 nan 0.000 0.480 35 K N -0.206 120.296 120.400 0.170 0.000 2.365 35 K HA -0.006 4.315 4.320 0.001 0.000 0.197 35 K C 0.135 176.673 176.600 -0.103 0.000 1.042 35 K CA 0.563 56.850 56.287 -0.000 0.000 0.987 35 K CB 0.182 32.626 32.500 -0.093 0.000 0.779 35 K HN 0.044 nan 8.250 nan 0.000 0.484 36 Y N 0.800 121.149 120.300 0.083 0.000 2.392 36 Y HA 0.068 4.619 4.550 0.001 0.000 0.323 36 Y C 0.512 176.448 175.900 0.061 0.000 1.291 36 Y CA -1.296 56.849 58.100 0.075 0.000 1.345 36 Y CB 0.491 39.011 38.460 0.099 0.000 1.320 36 Y HN -0.144 nan 8.280 nan 0.000 0.518 37 D N 1.929 122.447 120.400 0.197 0.000 2.608 37 D HA 0.288 4.929 4.640 0.001 0.000 0.224 37 D C -1.333 175.036 176.300 0.116 0.000 1.123 37 D CA 0.399 54.469 54.000 0.117 0.000 1.030 37 D CB -0.901 39.948 40.800 0.081 0.000 1.093 37 D HN 0.381 nan 8.370 nan 0.000 0.497 38 L N 1.144 122.438 121.223 0.119 0.000 2.393 38 L HA 0.439 4.780 4.340 0.001 0.000 0.260 38 L C 0.071 176.976 176.870 0.058 0.000 1.002 38 L CA -1.284 53.603 54.840 0.079 0.000 0.818 38 L CB 2.172 44.279 42.059 0.079 0.000 1.369 38 L HN -0.097 nan 8.230 nan 0.000 0.412 39 K N 1.388 121.804 120.400 0.027 0.000 2.297 39 K HA 0.549 4.870 4.320 0.001 0.000 0.286 39 K C -1.341 175.264 176.600 0.008 0.000 1.053 39 K CA -0.379 55.920 56.287 0.019 0.000 0.940 39 K CB 1.123 33.627 32.500 0.006 0.000 1.019 39 K HN 0.388 nan 8.250 nan 0.000 0.475 40 V N 4.673 124.601 119.914 0.023 0.000 2.409 40 V HA 0.305 4.426 4.120 0.001 0.000 0.291 40 V C -0.783 175.322 176.094 0.017 0.000 1.020 40 V CA -0.758 61.553 62.300 0.018 0.000 0.848 40 V CB 1.583 33.453 31.823 0.077 0.000 0.990 40 V HN 0.788 nan 8.190 nan 0.000 0.430 41 E N 2.670 122.867 120.200 -0.005 0.000 2.325 41 E HA 0.337 4.688 4.350 0.001 0.000 0.248 41 E C -0.606 175.997 176.600 0.004 0.000 0.912 41 E CA -0.366 56.036 56.400 0.003 0.000 0.782 41 E CB 2.044 31.740 29.700 -0.007 0.000 1.264 41 E HN 0.593 nan 8.360 nan 0.000 0.417 42 T N 2.942 117.514 114.554 0.030 0.000 2.856 42 T HA 0.330 4.680 4.350 0.001 0.000 0.292 42 T C 0.409 175.127 174.700 0.030 0.000 0.980 42 T CA -0.443 61.682 62.100 0.041 0.000 1.091 42 T CB 0.457 69.369 68.868 0.074 0.000 0.936 42 T HN 0.490 nan 8.240 nan 0.000 0.503 43 N N 0.634 119.351 118.700 0.028 0.000 2.966 43 N HA 0.626 5.367 4.740 0.001 0.000 0.314 43 N C 0.888 176.416 175.510 0.030 0.000 1.397 43 N CA -0.804 52.260 53.050 0.022 0.000 0.776 43 N CB 0.496 38.990 38.487 0.012 0.000 1.576 43 N HN 0.375 nan 8.380 nan 0.000 0.592 44 A N -0.912 121.923 122.820 0.025 0.000 2.172 44 A HA 0.050 4.371 4.320 0.001 0.000 0.216 44 A C 1.093 178.696 177.584 0.032 0.000 1.154 44 A CA 0.976 53.029 52.037 0.027 0.000 0.701 44 A CB -0.595 18.417 19.000 0.021 0.000 0.789 44 A HN 0.620 nan 8.150 nan 0.000 0.465 45 M N -1.853 117.765 119.600 0.030 0.000 2.300 45 M HA 0.270 4.750 4.480 0.001 0.000 0.313 45 M C 0.686 177.011 176.300 0.041 0.000 0.988 45 M CA 0.896 56.215 55.300 0.033 0.000 1.012 45 M CB 0.360 32.974 32.600 0.023 0.000 1.586 45 M HN 0.384 nan 8.290 nan 0.000 0.562 46 G N -0.150 108.676 108.800 0.043 0.000 2.320 46 G HA2 0.370 4.331 3.960 0.001 0.000 0.296 46 G HA3 0.370 4.331 3.960 0.001 0.000 0.296 46 G C -1.589 173.333 174.900 0.037 0.000 1.306 46 G CA -0.492 44.638 45.100 0.051 0.000 0.836 46 G HN -0.073 nan 8.290 nan 0.000 0.517 47 T N 0.367 114.927 114.554 0.010 0.000 2.812 47 T HA 0.579 4.930 4.350 0.001 0.000 0.282 47 T C -0.185 174.430 174.700 -0.141 0.000 0.990 47 T CA -0.314 61.757 62.100 -0.048 0.000 0.960 47 T CB 1.672 70.510 68.868 -0.050 0.000 0.948 47 T HN 0.534 nan 8.240 nan 0.000 0.438 48 V N 5.262 125.114 119.914 -0.104 0.000 2.509 48 V HA 0.517 4.638 4.120 0.001 0.000 0.284 48 V C -0.154 175.857 176.094 -0.139 0.000 1.047 48 V CA -0.543 61.690 62.300 -0.112 0.000 0.952 48 V CB 1.039 32.824 31.823 -0.064 0.000 0.988 48 V HN 0.681 nan 8.190 nan 0.000 0.469 49 L N 4.149 125.279 121.223 -0.156 0.000 2.370 49 L HA 0.706 5.047 4.340 0.001 0.000 0.266 49 L C -0.387 176.429 176.870 -0.090 0.000 1.002 49 L CA -0.466 54.288 54.840 -0.144 0.000 0.818 49 L CB 2.237 44.165 42.059 -0.219 0.000 1.325 49 L HN 0.625 nan 8.230 nan 0.000 0.418 50 E N 1.085 121.252 120.200 -0.056 0.000 2.263 50 E HA 0.708 5.059 4.350 0.001 0.000 0.268 50 E C -0.868 175.721 176.600 -0.018 0.000 0.884 50 E CA -0.370 56.008 56.400 -0.037 0.000 0.766 50 E CB 2.425 32.110 29.700 -0.025 0.000 1.196 50 E HN 0.783 nan 8.360 nan 0.000 0.416 51 G N 3.263 112.053 108.800 -0.016 0.000 2.333 51 G HA2 0.014 3.975 3.960 0.001 0.000 0.288 51 G HA3 0.014 3.975 3.960 0.001 0.000 0.288 51 G C -1.453 173.446 174.900 -0.001 0.000 1.286 51 G CA -0.719 44.382 45.100 0.002 0.000 0.865 51 G HN 0.595 nan 8.290 nan 0.000 0.506 52 D N -0.507 119.902 120.400 0.014 0.000 2.455 52 D HA 0.271 4.912 4.640 0.001 0.000 0.241 52 D C 1.777 178.078 176.300 0.001 0.000 1.138 52 D CA -0.300 53.708 54.000 0.012 0.000 0.877 52 D CB 1.117 41.934 40.800 0.028 0.000 1.187 52 D HN 0.421 nan 8.370 nan 0.000 0.451 53 L N 3.828 125.046 121.223 -0.009 0.000 2.013 53 L HA -0.184 4.157 4.340 0.001 0.000 0.212 53 L C 1.358 178.221 176.870 -0.011 0.000 1.073 53 L CA 1.956 56.783 54.840 -0.021 0.000 0.753 53 L CB -0.609 41.437 42.059 -0.022 0.000 0.890 53 L HN 0.557 nan 8.230 nan 0.000 0.432 54 D N -0.629 119.776 120.400 0.008 0.000 2.144 54 D HA -0.160 4.481 4.640 0.001 0.000 0.199 54 D C 2.072 178.392 176.300 0.033 0.000 0.984 54 D CA 1.106 55.119 54.000 0.023 0.000 0.834 54 D CB -0.036 40.785 40.800 0.034 0.000 0.955 54 D HN 0.430 nan 8.370 nan 0.000 0.465 55 E N 0.539 120.766 120.200 0.045 0.000 2.110 55 E HA -0.076 4.275 4.350 0.001 0.000 0.193 55 E C 2.450 179.019 176.600 -0.052 0.000 0.988 55 E CA 0.198 56.641 56.400 0.072 0.000 0.804 55 E CB -0.158 29.618 29.700 0.128 0.000 0.745 55 E HN 0.419 nan 8.360 nan 0.000 0.458 56 I N 0.631 121.172 120.570 -0.049 0.000 2.315 56 I HA -0.238 3.933 4.170 0.001 0.000 0.248 56 I C 2.333 178.420 176.117 -0.049 0.000 1.117 56 I CA 0.660 61.909 61.300 -0.085 0.000 1.404 56 I CB -0.166 37.784 38.000 -0.084 0.000 1.071 56 I HN 0.050 nan 8.210 nan 0.000 0.419 57 L N 0.416 121.628 121.223 -0.017 0.000 2.046 57 L HA -0.222 4.119 4.340 0.001 0.000 0.208 57 L C 2.523 179.439 176.870 0.077 0.000 1.077 57 L CA 1.504 56.374 54.840 0.051 0.000 0.747 57 L CB -0.554 41.525 42.059 0.033 0.000 0.896 57 L HN 0.178 nan 8.230 nan 0.000 0.432 58 K N 0.079 120.478 120.400 -0.001 0.000 2.025 58 K HA -0.115 4.206 4.320 0.001 0.000 0.207 58 K C 2.283 178.773 176.600 -0.182 0.000 1.049 58 K CA 1.323 57.606 56.287 -0.006 0.000 0.933 58 K CB -0.291 32.275 32.500 0.109 0.000 0.714 58 K HN 0.261 nan 8.250 nan 0.000 0.438 59 A N 1.287 123.760 122.820 -0.577 0.000 1.902 59 A HA -0.193 4.128 4.320 0.001 0.000 0.217 59 A C 2.016 179.601 177.584 0.002 0.000 1.181 59 A CA 1.282 52.892 52.037 -0.712 0.000 0.623 59 A CB -0.716 17.880 19.000 -0.674 0.000 0.818 59 A HN 0.363 nan 8.150 nan 0.000 0.443 60 F N 0.829 120.763 119.950 -0.027 0.000 2.095 60 F HA -0.166 4.362 4.527 0.001 0.000 0.298 60 F C 2.184 178.037 175.800 0.088 0.000 1.104 60 F CA 2.282 60.341 58.000 0.099 0.000 1.232 60 F CB -0.285 38.725 39.000 0.017 0.000 0.987 60 F HN 0.230 nan 8.300 nan 0.000 0.475 61 K N 0.300 120.667 120.400 -0.056 0.000 2.057 61 K HA -0.260 4.061 4.320 0.001 0.000 0.207 61 K C 2.271 178.834 176.600 -0.061 0.000 1.049 61 K CA 1.882 58.094 56.287 -0.126 0.000 0.931 61 K CB -0.448 32.058 32.500 0.009 0.000 0.714 61 K HN 0.488 nan 8.250 nan 0.000 0.440 62 E N -0.265 119.933 120.200 -0.004 0.000 2.072 62 E HA -0.167 4.184 4.350 0.001 0.000 0.191 62 E C 1.798 178.373 176.600 -0.041 0.000 0.985 62 E CA 0.907 57.322 56.400 0.025 0.000 0.801 62 E CB -0.080 29.705 29.700 0.141 0.000 0.750 62 E HN 0.436 nan 8.360 nan 0.000 0.452 63 A N 0.450 123.219 122.820 -0.084 0.000 1.877 63 A HA -0.241 4.080 4.320 0.001 0.000 0.216 63 A C 1.955 179.447 177.584 -0.152 0.000 1.186 63 A CA 1.980 53.897 52.037 -0.200 0.000 0.620 63 A CB -0.951 17.833 19.000 -0.359 0.000 0.822 63 A HN 0.502 nan 8.150 nan 0.000 0.443 64 H N 0.231 119.139 119.070 -0.271 0.000 2.319 64 H HA -0.081 4.476 4.556 0.001 0.000 0.299 64 H C 2.200 177.417 175.328 -0.185 0.000 1.092 64 H CA 2.219 58.099 56.048 -0.281 0.000 1.302 64 H CB -0.206 29.263 29.762 -0.488 0.000 1.373 64 H HN 0.378 nan 8.280 nan 0.000 0.497 65 S N -0.724 114.865 115.700 -0.185 0.000 2.382 65 S HA -0.147 4.324 4.470 0.001 0.000 0.228 65 S C 2.076 176.575 174.600 -0.168 0.000 1.027 65 S CA 1.449 59.539 58.200 -0.183 0.000 0.991 65 S CB -0.284 62.884 63.200 -0.053 0.000 0.823 65 S HN 0.596 nan 8.310 nan 0.000 0.469 66 T N 1.891 116.367 114.554 -0.130 0.000 2.821 66 T HA -0.015 4.336 4.350 0.001 0.000 0.267 66 T C 1.905 176.540 174.700 -0.108 0.000 1.046 66 T CA 0.961 63.002 62.100 -0.097 0.000 1.139 66 T CB -0.292 68.530 68.868 -0.077 0.000 0.871 66 T HN 0.199 nan 8.240 nan 0.000 0.454 67 V N 1.419 121.241 119.914 -0.153 0.000 2.379 67 V HA -0.032 4.089 4.120 0.001 0.000 0.245 67 V C 2.312 178.263 176.094 -0.239 0.000 1.044 67 V CA 0.984 63.191 62.300 -0.156 0.000 1.036 67 V CB -0.561 31.165 31.823 -0.163 0.000 0.664 67 V HN 0.332 nan 8.190 nan 0.000 0.453 68 L N 1.164 122.206 121.223 -0.302 0.000 2.265 68 L HA -0.114 4.226 4.340 0.001 0.000 0.215 68 L C 1.956 178.715 176.870 -0.185 0.000 1.117 68 L CA 1.922 56.589 54.840 -0.288 0.000 0.782 68 L CB -1.023 40.815 42.059 -0.368 0.000 0.914 68 L HN 0.422 nan 8.230 nan 0.000 0.441 69 N N -0.650 117.964 118.700 -0.143 0.000 2.381 69 N HA -0.152 4.589 4.740 0.001 0.000 0.182 69 N C 0.901 176.369 175.510 -0.070 0.000 1.025 69 N CA 1.424 54.421 53.050 -0.088 0.000 0.888 69 N CB 0.016 38.466 38.487 -0.062 0.000 0.965 69 N HN 0.435 nan 8.380 nan 0.000 0.438 70 D N -1.115 119.233 120.400 -0.087 0.000 2.398 70 D HA 0.118 4.759 4.640 0.001 0.000 0.210 70 D C -0.057 176.165 176.300 -0.130 0.000 1.094 70 D CA 0.112 54.081 54.000 -0.050 0.000 0.839 70 D CB 0.884 41.730 40.800 0.077 0.000 0.963 70 D HN 0.181 nan 8.370 nan 0.000 0.506 71 V N -2.760 117.031 119.914 -0.205 0.000 3.167 71 V HA 0.473 4.594 4.120 0.001 0.000 0.310 71 V C -0.115 175.888 176.094 -0.152 0.000 1.207 71 V CA -0.788 61.380 62.300 -0.220 0.000 1.059 71 V CB 2.006 33.606 31.823 -0.371 0.000 1.079 71 V HN -0.371 nan 8.190 nan 0.000 0.446 72 D N 0.008 120.336 120.400 -0.120 0.000 2.249 72 D HA 0.228 4.868 4.640 0.001 0.000 0.205 72 D C 0.754 177.005 176.300 -0.082 0.000 0.962 72 D CA 1.120 55.070 54.000 -0.084 0.000 0.860 72 D CB 0.267 41.032 40.800 -0.058 0.000 0.955 72 D HN 0.619 nan 8.370 nan 0.000 0.505 73 R N -0.394 120.047 120.500 -0.099 0.000 2.643 73 R HA 0.547 4.888 4.340 0.001 0.000 0.269 73 R C -2.160 174.084 176.300 -0.092 0.000 1.037 73 R CA -0.579 55.477 56.100 -0.073 0.000 0.894 73 R CB 1.749 32.025 30.300 -0.040 0.000 1.238 73 R HN -0.214 nan 8.270 nan 0.000 0.459 74 V N 3.357 123.239 119.914 -0.054 0.000 2.733 74 V HA 0.426 4.547 4.120 0.001 0.000 0.306 74 V C -0.904 175.253 176.094 0.104 0.000 1.084 74 V CA -0.843 61.438 62.300 -0.031 0.000 0.905 74 V CB 2.168 33.886 31.823 -0.175 0.000 1.010 74 V HN 0.509 nan 8.190 nan 0.000 0.424 75 V N 3.258 123.226 119.914 0.090 0.000 2.334 75 V HA 0.564 4.685 4.120 0.001 0.000 0.281 75 V C 0.057 176.236 176.094 0.143 0.000 1.016 75 V CA -0.108 62.257 62.300 0.108 0.000 0.832 75 V CB 1.630 33.494 31.823 0.068 0.000 0.999 75 V HN 0.918 nan 8.190 nan 0.000 0.439 76 S N 3.003 118.807 115.700 0.173 0.000 2.503 76 S HA 0.710 5.181 4.470 0.001 0.000 0.301 76 S C -0.287 174.503 174.600 0.317 0.000 1.087 76 S CA -0.595 57.751 58.200 0.243 0.000 1.042 76 S CB 1.893 65.196 63.200 0.172 0.000 1.043 76 S HN 0.689 nan 8.310 nan 0.000 0.489 77 S N 1.933 117.828 115.700 0.324 0.000 2.521 77 S HA 0.683 5.154 4.470 0.001 0.000 0.295 77 S C -1.338 173.265 174.600 0.006 0.000 1.098 77 S CA -0.606 57.686 58.200 0.152 0.000 0.999 77 S CB 1.358 64.600 63.200 0.071 0.000 1.034 77 S HN 0.556 nan 8.310 nan 0.000 0.483 78 L N 3.188 124.210 121.223 -0.334 0.000 2.381 78 L HA 0.659 5.000 4.340 0.001 0.000 0.274 78 L C -0.880 175.793 176.870 -0.328 0.000 0.988 78 L CA -0.246 54.251 54.840 -0.572 0.000 0.824 78 L CB 1.385 42.640 42.059 -1.340 0.000 1.263 78 L HN 0.635 nan 8.230 nan 0.000 0.410 79 K N 5.921 126.184 120.400 -0.229 0.000 2.376 79 K HA 0.601 4.922 4.320 0.001 0.000 0.257 79 K C -1.582 174.929 176.600 -0.149 0.000 0.939 79 K CA -0.684 55.509 56.287 -0.157 0.000 0.809 79 K CB 1.233 33.671 32.500 -0.104 0.000 1.121 79 K HN 0.582 nan 8.250 nan 0.000 0.425 80 I N 3.158 123.650 120.570 -0.130 0.000 2.404 80 I HA 0.217 4.388 4.170 0.001 0.000 0.293 80 I C -0.617 175.452 176.117 -0.079 0.000 0.992 80 I CA -0.663 60.571 61.300 -0.109 0.000 1.149 80 I CB 1.469 39.404 38.000 -0.108 0.000 1.315 80 I HN 0.700 nan 8.210 nan 0.000 0.446 81 D N 5.716 126.075 120.400 -0.068 0.000 2.440 81 D HA 0.329 4.970 4.640 0.001 0.000 0.239 81 D C -0.674 175.599 176.300 -0.045 0.000 1.084 81 D CA -0.181 53.789 54.000 -0.051 0.000 0.843 81 D CB 1.145 41.917 40.800 -0.047 0.000 1.097 81 D HN 0.592 nan 8.370 nan 0.000 0.531 82 E N 3.731 123.908 120.200 -0.039 0.000 2.241 82 E HA 0.367 4.718 4.350 0.001 0.000 0.263 82 E C -0.782 175.803 176.600 -0.026 0.000 0.882 82 E CA -0.889 55.491 56.400 -0.032 0.000 0.769 82 E CB 1.123 30.803 29.700 -0.033 0.000 1.185 82 E HN 0.522 nan 8.360 nan 0.000 0.415 83 R N 2.995 123.482 120.500 -0.022 0.000 2.778 83 R HA 0.442 4.783 4.340 0.001 0.000 0.277 83 R C 0.263 176.554 176.300 -0.015 0.000 0.977 83 R CA -0.813 55.277 56.100 -0.018 0.000 0.950 83 R CB 1.439 31.729 30.300 -0.017 0.000 1.165 83 R HN 0.478 nan 8.270 nan 0.000 0.474 84 K N 0.068 120.460 120.400 -0.013 0.000 2.373 84 K HA 0.031 4.351 4.320 0.001 0.000 0.200 84 K C 0.086 176.680 176.600 -0.009 0.000 1.054 84 K CA 0.177 56.458 56.287 -0.011 0.000 1.065 84 K CB 0.429 32.923 32.500 -0.010 0.000 0.886 84 K HN 0.709 nan 8.250 nan 0.000 0.546 85 D N 0.999 121.394 120.400 -0.009 0.000 2.305 85 D HA -0.013 4.628 4.640 0.001 0.000 0.206 85 D C 0.047 176.342 176.300 -0.008 0.000 0.974 85 D CA 0.510 54.505 54.000 -0.008 0.000 0.871 85 D CB 0.276 41.071 40.800 -0.008 0.000 0.947 85 D HN -0.042 nan 8.370 nan 0.000 0.516 86 K N 0.268 120.663 120.400 -0.009 0.000 2.509 86 K HA 0.276 4.596 4.320 0.001 0.000 0.266 86 K C -0.673 175.922 176.600 -0.009 0.000 0.987 86 K CA -0.736 55.546 56.287 -0.008 0.000 0.868 86 K CB 2.052 34.547 32.500 -0.008 0.000 1.421 86 K HN 0.036 nan 8.250 nan 0.000 0.444 87 E N 1.602 121.797 120.200 -0.008 0.000 2.384 87 E HA 0.024 4.375 4.350 0.001 0.000 0.266 87 E C -0.590 176.004 176.600 -0.011 0.000 1.012 87 E CA -0.178 56.217 56.400 -0.008 0.000 0.901 87 E CB 0.505 30.202 29.700 -0.006 0.000 0.967 87 E HN 0.232 nan 8.360 nan 0.000 0.435 88 N N 3.822 122.514 118.700 -0.013 0.000 2.402 88 N HA 0.075 4.816 4.740 0.001 0.000 0.252 88 N C -0.690 174.810 175.510 -0.017 0.000 1.118 88 N CA 0.154 53.194 53.050 -0.017 0.000 0.945 88 N CB 1.136 39.610 38.487 -0.021 0.000 1.147 88 N HN 0.503 nan 8.380 nan 0.000 0.495 89 T N -1.552 112.992 114.554 -0.016 0.000 2.896 89 T HA 0.453 4.804 4.350 0.001 0.000 0.297 89 T C 1.383 176.072 174.700 -0.017 0.000 1.108 89 T CA -0.784 61.307 62.100 -0.015 0.000 1.004 89 T CB 1.042 69.904 68.868 -0.010 0.000 1.159 89 T HN 0.166 nan 8.240 nan 0.000 0.499 90 I N 1.138 121.698 120.570 -0.017 0.000 2.252 90 I HA -0.135 4.036 4.170 0.001 0.000 0.245 90 I C 2.768 178.877 176.117 -0.013 0.000 1.102 90 I CA 1.990 63.280 61.300 -0.018 0.000 1.385 90 I CB -0.313 37.676 38.000 -0.018 0.000 1.064 90 I HN 0.937 nan 8.210 nan 0.000 0.414 91 E N 1.600 121.794 120.200 -0.009 0.000 2.085 91 E HA -0.318 4.033 4.350 0.001 0.000 0.194 91 E C 2.255 178.850 176.600 -0.008 0.000 0.994 91 E CA 1.342 57.737 56.400 -0.007 0.000 0.801 91 E CB -0.491 29.206 29.700 -0.005 0.000 0.743 91 E HN 0.401 nan 8.360 nan 0.000 0.453 92 R N 1.486 121.981 120.500 -0.009 0.000 2.083 92 R HA -0.165 4.176 4.340 0.001 0.000 0.237 92 R C 2.123 178.417 176.300 -0.010 0.000 1.137 92 R CA 2.049 58.144 56.100 -0.009 0.000 0.951 92 R CB -0.061 30.233 30.300 -0.010 0.000 0.851 92 R HN 0.136 nan 8.270 nan 0.000 0.434 93 K N 0.257 120.649 120.400 -0.012 0.000 2.057 93 K HA -0.091 4.230 4.320 0.001 0.000 0.206 93 K C 2.170 178.764 176.600 -0.011 0.000 1.050 93 K CA 1.399 57.679 56.287 -0.013 0.000 0.935 93 K CB -0.109 32.380 32.500 -0.017 0.000 0.715 93 K HN 0.248 nan 8.250 nan 0.000 0.439 94 L N 1.115 122.332 121.223 -0.010 0.000 2.093 94 L HA -0.135 4.206 4.340 0.001 0.000 0.208 94 L C 2.618 179.485 176.870 -0.006 0.000 1.085 94 L CA 1.093 55.928 54.840 -0.008 0.000 0.755 94 L CB -0.325 41.730 42.059 -0.007 0.000 0.904 94 L HN 0.165 nan 8.230 nan 0.000 0.435 95 K N 0.650 121.047 120.400 -0.006 0.000 2.057 95 K HA -0.152 4.169 4.320 0.001 0.000 0.206 95 K C 2.161 178.758 176.600 -0.005 0.000 1.050 95 K CA 1.189 57.473 56.287 -0.005 0.000 0.935 95 K CB -0.063 32.435 32.500 -0.004 0.000 0.715 95 K HN 0.239 nan 8.250 nan 0.000 0.439 96 A N 1.708 124.524 122.820 -0.006 0.000 1.978 96 A HA -0.131 4.190 4.320 0.001 0.000 0.220 96 A C 1.902 179.482 177.584 -0.006 0.000 1.170 96 A CA 1.649 53.682 52.037 -0.006 0.000 0.636 96 A CB -0.715 18.280 19.000 -0.008 0.000 0.810 96 A HN 0.582 nan 8.150 nan 0.000 0.448 97 I N -4.971 115.595 120.570 -0.006 0.000 3.875 97 I HA 0.491 4.662 4.170 0.001 0.000 0.329 97 I C 1.079 177.193 176.117 -0.004 0.000 1.295 97 I CA 0.459 61.756 61.300 -0.005 0.000 1.129 97 I CB -0.262 37.735 38.000 -0.006 0.000 1.008 97 I HN 0.325 nan 8.210 nan 0.000 0.413 98 G N 1.196 109.993 108.800 -0.004 0.000 2.137 98 G HA2 -0.191 3.770 3.960 0.001 0.000 0.237 98 G HA3 -0.191 3.770 3.960 0.001 0.000 0.237 98 G C -0.056 174.842 174.900 -0.002 0.000 1.002 98 G CA -0.075 45.023 45.100 -0.003 0.000 0.702 98 G HN 0.469 nan 8.290 nan 0.000 0.515 99 E N 0.000 120.198 120.200 -0.003 0.000 2.725 99 E HA 0.000 4.351 4.350 0.001 0.000 0.291 99 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 99 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440