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 3lkl_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAFAVSSELS ACGRARTYRV EGQLFYGSVE DFXAAFDFRE PLERVTIDVS DATA SEQUENCE RAHIWDISSV QALDXAVLKF RREGAEVRIV GXNEASETLV DRL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.570 175.510 0.101 0.000 1.280 -1 N CA 0.000 53.094 53.050 0.074 0.000 0.885 -1 N CB 0.000 38.529 38.487 0.070 0.000 1.341 0 A N 0.559 123.475 122.820 0.159 0.000 2.382 0 A HA 0.408 4.727 4.320 -0.001 0.000 0.228 0 A C -0.443 177.335 177.584 0.322 0.000 1.217 0 A CA 0.178 52.338 52.037 0.205 0.000 0.923 0 A CB -0.013 19.104 19.000 0.195 0.000 0.979 0 A HN 0.411 nan 8.150 nan 0.000 0.515 1 F N -0.559 119.455 119.950 0.107 0.000 2.596 1 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 1 F C -0.874 174.967 175.800 0.070 0.000 1.116 1 F CA -0.786 57.276 58.000 0.104 0.000 0.957 1 F CB 1.623 40.697 39.000 0.124 0.000 1.250 1 F HN 0.145 nan 8.300 nan 0.000 0.444 2 A N 4.495 126.880 122.820 -0.725 0.000 2.517 2 A HA 0.741 5.061 4.320 -0.001 0.000 0.297 2 A C -2.272 174.954 177.584 -0.596 0.000 1.050 2 A CA -0.655 51.049 52.037 -0.555 0.000 0.694 2 A CB 1.481 20.342 19.000 -0.232 0.000 1.277 2 A HN 0.719 nan 8.150 nan 0.000 0.400 3 V N 2.209 121.847 119.914 -0.461 0.000 2.540 3 V HA 0.769 4.888 4.120 -0.001 0.000 0.302 3 V C 0.290 176.298 176.094 -0.143 0.000 1.035 3 V CA -0.096 62.046 62.300 -0.263 0.000 0.873 3 V CB 1.719 33.379 31.823 -0.273 0.000 0.992 3 V HN 1.257 nan 8.190 nan 0.000 0.428 4 S N 2.820 118.470 115.700 -0.083 0.000 2.677 4 S HA 0.955 5.425 4.470 -0.001 0.000 0.304 4 S C -0.379 174.161 174.600 -0.100 0.000 1.108 4 S CA -0.405 57.748 58.200 -0.080 0.000 0.944 4 S CB 2.179 65.332 63.200 -0.080 0.000 1.127 4 S HN 1.179 nan 8.310 nan 0.000 0.511 5 S N -0.573 115.019 115.700 -0.181 0.000 2.588 5 S HA 0.699 5.169 4.470 -0.001 0.000 0.275 5 S C -1.423 173.037 174.600 -0.233 0.000 1.130 5 S CA -0.730 57.271 58.200 -0.331 0.000 0.855 5 S CB 1.794 64.537 63.200 -0.761 0.000 1.116 5 S HN 0.961 nan 8.310 nan 0.000 0.472 6 E N 0.809 120.871 120.200 -0.229 0.000 2.256 6 E HA 0.521 4.871 4.350 -0.001 0.000 0.268 6 E C -1.803 174.701 176.600 -0.160 0.000 0.877 6 E CA -0.862 55.443 56.400 -0.158 0.000 0.757 6 E CB 1.509 31.144 29.700 -0.108 0.000 1.183 6 E HN 0.598 nan 8.360 nan 0.000 0.418 7 L N 3.177 124.324 121.223 -0.125 0.000 2.312 7 L HA 0.321 4.661 4.340 -0.001 0.000 0.281 7 L C 0.164 176.993 176.870 -0.069 0.000 1.070 7 L CA 0.340 55.121 54.840 -0.098 0.000 0.805 7 L CB 1.526 43.538 42.059 -0.079 0.000 1.174 7 L HN 0.559 nan 8.230 nan 0.000 0.434 8 S N 2.728 118.392 115.700 -0.059 0.000 2.550 8 S HA 0.111 4.580 4.470 -0.001 0.000 0.285 8 S C 1.477 176.057 174.600 -0.033 0.000 1.326 8 S CA 0.328 58.502 58.200 -0.042 0.000 1.037 8 S CB 0.612 63.790 63.200 -0.036 0.000 0.838 8 S HN 0.899 nan 8.310 nan 0.000 0.519 9 A N 2.923 125.727 122.820 -0.027 0.000 1.877 9 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 9 A C 2.199 179.772 177.584 -0.018 0.000 1.186 9 A CA 1.808 53.832 52.037 -0.022 0.000 0.620 9 A CB -1.077 17.912 19.000 -0.018 0.000 0.822 9 A HN 0.900 nan 8.150 nan 0.000 0.443 10 C N -1.228 118.062 119.300 -0.016 0.000 2.626 10 C HA 0.446 4.906 4.460 -0.001 0.000 0.266 10 C C 1.956 176.939 174.990 -0.011 0.000 1.317 10 C CA 0.150 59.161 59.018 -0.011 0.000 1.716 10 C CB -1.108 26.627 27.740 -0.009 0.000 1.819 10 C HN 1.095 nan 8.230 nan 0.000 0.578 11 G N 1.089 109.880 108.800 -0.016 0.000 2.148 11 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 11 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 11 G C 0.920 175.814 174.900 -0.010 0.000 0.981 11 G CA 0.431 45.522 45.100 -0.015 0.000 0.670 11 G HN 0.593 nan 8.290 nan 0.000 0.528 12 R N -0.041 120.451 120.500 -0.012 0.000 2.246 12 R HA 0.495 4.834 4.340 -0.001 0.000 0.199 12 R C 1.121 177.411 176.300 -0.017 0.000 0.984 12 R CA 1.023 57.118 56.100 -0.008 0.000 1.015 12 R CB 0.415 30.712 30.300 -0.006 0.000 0.930 12 R HN 0.700 nan 8.270 nan 0.000 0.475 13 A N 1.414 124.215 122.820 -0.031 0.000 2.374 13 A HA 0.563 4.882 4.320 -0.001 0.000 0.305 13 A C -1.078 176.463 177.584 -0.071 0.000 1.053 13 A CA -0.678 51.331 52.037 -0.046 0.000 0.726 13 A CB 1.339 20.315 19.000 -0.041 0.000 1.229 13 A HN 0.133 nan 8.150 nan 0.000 0.431 14 R N 1.333 121.775 120.500 -0.097 0.000 2.599 14 R HA 0.639 4.979 4.340 -0.001 0.000 0.295 14 R C -1.278 174.923 176.300 -0.166 0.000 0.963 14 R CA -0.180 55.821 56.100 -0.165 0.000 0.883 14 R CB 1.691 31.864 30.300 -0.211 0.000 1.171 14 R HN 0.629 nan 8.270 nan 0.000 0.450 15 T N 4.391 118.832 114.554 -0.190 0.000 2.770 15 T HA 0.291 4.641 4.350 -0.001 0.000 0.297 15 T C -1.048 173.543 174.700 -0.180 0.000 0.997 15 T CA -0.260 61.775 62.100 -0.108 0.000 0.949 15 T CB 0.199 69.030 68.868 -0.061 0.000 0.941 15 T HN 0.334 nan 8.240 nan 0.000 0.457 16 Y N 2.348 122.659 120.300 0.018 0.000 2.316 16 Y HA 0.383 4.932 4.550 -0.001 0.000 0.331 16 Y C 1.000 176.924 175.900 0.041 0.000 1.083 16 Y CA -0.661 57.465 58.100 0.043 0.000 1.206 16 Y CB 0.776 39.342 38.460 0.177 0.000 1.195 16 Y HN 0.386 nan 8.280 nan 0.000 0.497 17 R N 3.149 123.719 120.500 0.116 0.000 2.246 17 R HA 0.584 4.924 4.340 -0.001 0.000 0.332 17 R C -1.888 174.445 176.300 0.055 0.000 0.974 17 R CA -0.506 55.634 56.100 0.067 0.000 0.837 17 R CB 0.602 30.904 30.300 0.003 0.000 1.145 17 R HN 0.548 nan 8.270 nan 0.000 0.467 18 V N 4.643 124.615 119.914 0.097 0.000 2.370 18 V HA 0.339 4.459 4.120 -0.001 0.000 0.279 18 V C -0.250 175.866 176.094 0.035 0.000 1.029 18 V CA -0.505 61.850 62.300 0.092 0.000 0.870 18 V CB 1.503 33.492 31.823 0.277 0.000 0.984 18 V HN 0.800 nan 8.190 nan 0.000 0.451 19 E N 2.873 123.052 120.200 -0.035 0.000 2.248 19 E HA 0.701 5.051 4.350 -0.001 0.000 0.267 19 E C 0.395 177.011 176.600 0.027 0.000 0.877 19 E CA 0.028 56.413 56.400 -0.026 0.000 0.759 19 E CB 2.396 32.066 29.700 -0.051 0.000 1.182 19 E HN 0.961 nan 8.360 nan 0.000 0.418 20 G N 2.365 111.202 108.800 0.062 0.000 2.516 20 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.220 20 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.220 20 G C -1.167 173.897 174.900 0.274 0.000 1.165 20 G CA -0.773 44.428 45.100 0.168 0.000 1.013 20 G HN 0.380 nan 8.290 nan 0.000 0.590 21 Q N 0.605 120.655 119.800 0.416 0.000 2.348 21 Q HA 0.652 4.991 4.340 -0.001 0.000 0.265 21 Q C -0.352 175.931 176.000 0.473 0.000 0.998 21 Q CA -0.226 55.881 55.803 0.507 0.000 0.831 21 Q CB 1.425 30.453 28.738 0.485 0.000 1.251 21 Q HN 0.572 nan 8.270 nan 0.000 0.456 22 L N 5.216 126.637 121.223 0.330 0.000 2.265 22 L HA 0.630 4.969 4.340 -0.001 0.000 0.289 22 L C -0.258 176.790 176.870 0.297 0.000 1.033 22 L CA -0.685 54.198 54.840 0.071 0.000 0.814 22 L CB 0.148 42.105 42.059 -0.169 0.000 1.203 22 L HN 0.558 nan 8.230 nan 0.000 0.423 23 F N 0.583 120.496 119.950 -0.061 0.000 2.831 23 F HA 0.330 4.857 4.527 -0.001 0.000 0.318 23 F C 0.691 176.427 175.800 -0.108 0.000 1.174 23 F CA -1.183 56.824 58.000 0.012 0.000 0.918 23 F CB 0.734 39.752 39.000 0.030 0.000 1.364 23 F HN 0.381 nan 8.300 nan 0.000 0.475 24 Y N 0.229 120.452 120.300 -0.129 0.000 2.193 24 Y HA 0.097 4.647 4.550 -0.000 0.000 0.285 24 Y C 1.771 177.359 175.900 -0.519 0.000 1.166 24 Y CA 1.468 59.428 58.100 -0.232 0.000 1.181 24 Y CB -1.423 37.010 38.460 -0.045 0.000 0.976 24 Y HN 0.702 nan 8.280 nan 0.000 0.520 25 G N -0.433 107.211 108.800 -1.926 0.000 2.744 25 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.211 25 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.211 25 G C 1.287 175.503 174.900 -1.139 0.000 1.143 25 G CA 0.611 44.813 45.100 -1.496 0.000 0.788 25 G HN 0.574 nan 8.290 nan 0.000 0.534 26 S N -0.991 113.959 115.700 -1.251 0.000 2.559 26 S HA 0.178 4.647 4.470 -0.001 0.000 0.226 26 S C 1.795 176.076 174.600 -0.531 0.000 1.000 26 S CA 0.201 57.951 58.200 -0.750 0.000 0.948 26 S CB 0.748 63.478 63.200 -0.784 0.000 0.870 26 S HN -0.027 nan 8.310 nan 0.000 0.497 27 V N 2.275 121.958 119.914 -0.386 0.000 2.407 27 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 27 V C 2.773 178.902 176.094 0.058 0.000 1.055 27 V CA 2.302 64.539 62.300 -0.105 0.000 1.049 27 V CB -0.523 31.261 31.823 -0.064 0.000 0.662 27 V HN 0.632 nan 8.190 nan 0.000 0.455 28 E N -0.261 119.929 120.200 -0.017 0.000 2.047 28 E HA -0.226 4.124 4.350 -0.001 0.000 0.191 28 E C 1.841 178.476 176.600 0.057 0.000 0.987 28 E CA 1.360 57.779 56.400 0.031 0.000 0.799 28 E CB -0.015 29.684 29.700 -0.001 0.000 0.752 28 E HN 0.590 nan 8.360 nan 0.000 0.449 29 D N 0.075 120.503 120.400 0.045 0.000 2.178 29 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 29 D C 0.908 177.342 176.300 0.223 0.000 0.974 29 D CA 0.379 54.453 54.000 0.123 0.000 0.841 29 D CB -0.274 40.644 40.800 0.196 0.000 0.953 29 D HN 0.100 nan 8.370 nan 0.000 0.478 33 A N -0.354 122.273 122.820 -0.321 0.000 2.119 33 A HA 0.466 4.786 4.320 -0.001 0.000 0.217 33 A C 0.413 177.653 177.584 -0.574 0.000 1.153 33 A CA 0.694 52.459 52.037 -0.453 0.000 0.692 33 A CB -0.452 18.225 19.000 -0.538 0.000 0.799 33 A HN 0.446 nan 8.150 nan 0.000 0.458 34 F N 0.019 119.649 119.950 -0.533 0.000 2.404 34 F HA 0.411 4.938 4.527 -0.001 0.000 0.339 34 F C 0.189 175.605 175.800 -0.641 0.000 1.105 34 F CA -1.555 55.957 58.000 -0.813 0.000 1.087 34 F CB 0.936 39.041 39.000 -1.492 0.000 1.143 34 F HN -0.022 nan 8.300 nan 0.000 0.491 35 D N 2.827 123.189 120.400 -0.064 0.000 2.499 35 D HA 0.164 4.803 4.640 -0.001 0.000 0.225 35 D C 0.676 176.983 176.300 0.010 0.000 1.124 35 D CA -0.170 53.822 54.000 -0.014 0.000 0.938 35 D CB -0.083 40.785 40.800 0.113 0.000 1.014 35 D HN 0.255 nan 8.370 nan 0.000 0.517 36 F N 1.620 121.536 119.950 -0.056 0.000 2.269 36 F HA -0.013 4.514 4.527 -0.000 0.000 0.301 36 F C 1.969 177.722 175.800 -0.079 0.000 1.082 36 F CA 0.907 58.730 58.000 -0.295 0.000 1.360 36 F CB -0.016 38.749 39.000 -0.391 0.000 1.041 36 F HN 0.275 nan 8.300 nan 0.000 0.512 37 R N -0.020 120.579 120.500 0.165 0.000 2.507 37 R HA 0.089 4.428 4.340 -0.001 0.000 0.298 37 R C 0.292 176.669 176.300 0.129 0.000 0.999 37 R CA -0.171 56.005 56.100 0.128 0.000 1.082 37 R CB -0.022 30.329 30.300 0.085 0.000 1.246 37 R HN 0.195 nan 8.270 nan 0.000 0.553 38 E N 3.237 123.536 120.200 0.165 0.000 2.376 38 E HA 0.061 4.410 4.350 -0.001 0.000 0.266 38 E C -1.992 174.695 176.600 0.146 0.000 1.009 38 E CA -1.935 54.551 56.400 0.144 0.000 0.902 38 E CB 0.712 30.508 29.700 0.160 0.000 0.972 38 E HN -0.075 nan 8.360 nan 0.000 0.439 39 P HA 0.165 nan 4.420 nan 0.000 0.281 39 P C -1.019 176.328 177.300 0.078 0.000 1.286 39 P CA 0.176 63.327 63.100 0.085 0.000 0.772 39 P CB 0.408 32.142 31.700 0.057 0.000 0.862 40 L N 2.404 123.679 121.223 0.086 0.000 2.472 40 L HA 0.297 4.636 4.340 -0.001 0.000 0.260 40 L C 1.388 178.285 176.870 0.044 0.000 0.963 40 L CA -0.587 54.286 54.840 0.056 0.000 0.829 40 L CB 2.504 44.594 42.059 0.053 0.000 1.348 40 L HN 0.226 nan 8.230 nan 0.000 0.408 41 E N 0.975 121.187 120.200 0.021 0.000 2.158 41 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 41 E C -0.032 176.569 176.600 0.002 0.000 0.982 41 E CA 0.828 57.236 56.400 0.015 0.000 0.823 41 E CB 0.409 30.113 29.700 0.007 0.000 0.766 41 E HN 0.374 nan 8.360 nan 0.000 0.468 42 R N 0.285 120.774 120.500 -0.018 0.000 2.564 42 R HA 0.408 4.747 4.340 -0.001 0.000 0.284 42 R C -1.541 174.708 176.300 -0.085 0.000 1.031 42 R CA -0.433 55.642 56.100 -0.042 0.000 0.904 42 R CB 2.603 32.882 30.300 -0.034 0.000 1.199 42 R HN -0.157 nan 8.270 nan 0.000 0.443 43 V N 1.862 121.692 119.914 -0.141 0.000 2.540 43 V HA 0.484 4.604 4.120 -0.001 0.000 0.302 43 V C -0.310 175.706 176.094 -0.131 0.000 1.035 43 V CA -0.702 61.460 62.300 -0.229 0.000 0.873 43 V CB 2.186 33.620 31.823 -0.649 0.000 0.992 43 V HN 0.742 nan 8.190 nan 0.000 0.428 44 T N 5.771 120.294 114.554 -0.051 0.000 2.779 44 T HA 0.626 4.975 4.350 -0.001 0.000 0.280 44 T C -0.252 174.508 174.700 0.101 0.000 0.987 44 T CA -0.143 61.962 62.100 0.009 0.000 0.966 44 T CB 0.927 69.801 68.868 0.009 0.000 0.933 44 T HN 0.421 nan 8.240 nan 0.000 0.442 45 I N 3.309 123.947 120.570 0.114 0.000 2.306 45 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 45 I C -0.105 176.116 176.117 0.173 0.000 1.036 45 I CA -0.672 60.759 61.300 0.219 0.000 1.221 45 I CB 0.881 39.008 38.000 0.211 0.000 1.385 45 I HN 0.483 nan 8.210 nan 0.000 0.472 46 D N 6.879 127.382 120.400 0.171 0.000 2.396 46 D HA 0.177 4.817 4.640 -0.001 0.000 0.225 46 D C 0.623 176.995 176.300 0.120 0.000 1.121 46 D CA -0.400 53.666 54.000 0.111 0.000 0.853 46 D CB 1.635 42.478 40.800 0.072 0.000 1.043 46 D HN 0.363 nan 8.370 nan 0.000 0.500 47 V N 1.779 121.753 119.914 0.101 0.000 3.444 47 V HA 0.082 4.202 4.120 -0.001 0.000 0.308 47 V C 1.742 177.840 176.094 0.006 0.000 1.371 47 V CA 0.506 62.854 62.300 0.080 0.000 1.141 47 V CB -0.594 31.281 31.823 0.086 0.000 1.037 47 V HN 0.457 nan 8.190 nan 0.000 0.433 48 S N 1.669 117.370 115.700 0.002 0.000 2.420 48 S HA -0.180 4.289 4.470 -0.001 0.000 0.237 48 S C 1.759 176.320 174.600 -0.065 0.000 1.023 48 S CA 1.469 59.653 58.200 -0.026 0.000 0.991 48 S CB -0.577 62.617 63.200 -0.011 0.000 0.792 48 S HN 0.695 nan 8.310 nan 0.000 0.488 49 R N 1.264 121.727 120.500 -0.062 0.000 2.480 49 R HA 0.585 4.924 4.340 -0.001 0.000 0.277 49 R C 0.252 176.455 176.300 -0.161 0.000 1.008 49 R CA 0.317 56.360 56.100 -0.096 0.000 1.090 49 R CB 0.455 30.726 30.300 -0.049 0.000 1.234 49 R HN 0.503 nan 8.270 nan 0.000 0.549 50 A N -0.067 122.629 122.820 -0.208 0.000 2.485 50 A HA 0.617 4.937 4.320 -0.001 0.000 0.292 50 A C -1.232 176.082 177.584 -0.451 0.000 1.147 50 A CA -0.752 51.150 52.037 -0.224 0.000 0.750 50 A CB 1.115 20.107 19.000 -0.014 0.000 1.331 50 A HN 0.180 nan 8.150 nan 0.000 0.419 51 H N 0.199 119.170 119.070 -0.165 0.000 2.529 51 H HA 0.450 5.005 4.556 -0.001 0.000 0.348 51 H C -1.082 173.883 175.328 -0.605 0.000 1.079 51 H CA -0.363 55.377 56.048 -0.513 0.000 1.198 51 H CB 1.435 30.660 29.762 -0.895 0.000 1.521 51 H HN 0.488 nan 8.280 nan 0.000 0.514 52 I N 2.307 122.633 120.570 -0.407 0.000 2.304 52 I HA 0.026 4.196 4.170 -0.001 0.000 0.291 52 I C 0.181 176.121 176.117 -0.294 0.000 1.018 52 I CA -0.072 61.075 61.300 -0.255 0.000 1.260 52 I CB 1.093 39.009 38.000 -0.139 0.000 1.390 52 I HN 0.609 nan 8.210 nan 0.000 0.475 53 W N 3.844 125.195 121.300 0.085 0.000 3.058 53 W HA 0.074 4.733 4.660 -0.001 0.000 0.306 53 W C -0.045 176.525 176.519 0.086 0.000 1.188 53 W CA -0.370 57.022 57.345 0.077 0.000 1.651 53 W CB 0.554 30.063 29.460 0.081 0.000 1.051 53 W HN 0.503 nan 8.180 nan 0.000 0.592 54 D N -2.267 118.303 120.400 0.282 0.000 2.599 54 D HA 0.162 4.801 4.640 -0.001 0.000 0.252 54 D C 0.313 176.685 176.300 0.121 0.000 1.232 54 D CA -0.764 53.362 54.000 0.209 0.000 0.819 54 D CB 0.501 41.459 40.800 0.263 0.000 1.401 54 D HN -0.144 nan 8.370 nan 0.000 0.429 55 I N 0.169 120.794 120.570 0.092 0.000 2.361 55 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 55 I C 1.906 178.054 176.117 0.052 0.000 1.133 55 I CA 0.997 62.331 61.300 0.058 0.000 1.413 55 I CB -0.195 37.832 38.000 0.045 0.000 1.073 55 I HN 0.375 nan 8.210 nan 0.000 0.424 56 S N 0.408 116.149 115.700 0.068 0.000 2.372 56 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 56 S C 2.197 176.820 174.600 0.039 0.000 1.044 56 S CA 2.121 60.358 58.200 0.061 0.000 1.050 56 S CB -0.234 63.024 63.200 0.097 0.000 0.901 56 S HN 0.453 nan 8.310 nan 0.000 0.447 57 S N 0.691 116.407 115.700 0.026 0.000 2.387 57 S HA -0.021 4.449 4.470 -0.001 0.000 0.226 57 S C 1.997 176.561 174.600 -0.061 0.000 1.026 57 S CA 0.869 59.033 58.200 -0.060 0.000 0.972 57 S CB -0.335 62.809 63.200 -0.094 0.000 0.814 57 S HN 0.325 nan 8.310 nan 0.000 0.477 58 V N 2.150 122.056 119.914 -0.013 0.000 2.343 58 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 58 V C 2.469 178.579 176.094 0.027 0.000 1.051 58 V CA 1.703 64.004 62.300 0.002 0.000 1.036 58 V CB -0.743 31.087 31.823 0.011 0.000 0.654 58 V HN 0.499 nan 8.190 nan 0.000 0.451 59 Q N -0.403 119.416 119.800 0.031 0.000 2.170 59 Q HA -0.135 4.205 4.340 -0.001 0.000 0.203 59 Q C 2.395 178.433 176.000 0.063 0.000 0.976 59 Q CA 1.566 57.392 55.803 0.038 0.000 0.858 59 Q CB -0.359 28.398 28.738 0.031 0.000 0.907 59 Q HN 0.694 nan 8.270 nan 0.000 0.433 60 A N 0.894 123.767 122.820 0.088 0.000 1.898 60 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 60 A C 2.033 179.794 177.584 0.296 0.000 1.181 60 A CA 1.053 53.202 52.037 0.185 0.000 0.620 60 A CB -0.601 18.542 19.000 0.238 0.000 0.819 60 A HN 0.348 nan 8.150 nan 0.000 0.442 61 L N 0.240 121.619 121.223 0.261 0.000 2.042 61 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 61 L C 0.505 177.475 176.870 0.165 0.000 1.076 61 L CA 1.520 56.545 54.840 0.308 0.000 0.749 61 L CB -0.703 41.458 42.059 0.170 0.000 0.893 61 L HN 0.295 nan 8.230 nan 0.000 0.432 65 V N 1.451 121.382 119.914 0.029 0.000 2.287 65 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 65 V C 2.518 178.639 176.094 0.045 0.000 1.053 65 V CA 2.468 64.820 62.300 0.086 0.000 1.027 65 V CB -0.845 31.014 31.823 0.060 0.000 0.646 65 V HN 0.539 nan 8.190 nan 0.000 0.447 66 L N -0.427 120.776 121.223 -0.033 0.000 2.093 66 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 66 L C 2.550 179.347 176.870 -0.121 0.000 1.085 66 L CA 1.325 56.129 54.840 -0.059 0.000 0.755 66 L CB -0.515 41.502 42.059 -0.070 0.000 0.904 66 L HN 0.249 nan 8.230 nan 0.000 0.435 67 K N 0.302 120.537 120.400 -0.274 0.000 2.057 67 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 67 K C 1.872 178.299 176.600 -0.288 0.000 1.050 67 K CA 1.716 57.722 56.287 -0.468 0.000 0.935 67 K CB -0.448 31.424 32.500 -1.046 0.000 0.715 67 K HN 0.030 nan 8.250 nan 0.000 0.439 68 F N 0.995 120.903 119.950 -0.070 0.000 2.146 68 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 68 F C 2.226 178.031 175.800 0.008 0.000 1.096 68 F CA 1.319 59.346 58.000 0.045 0.000 1.275 68 F CB -0.257 38.776 39.000 0.055 0.000 1.008 68 F HN 0.000 nan 8.300 nan 0.000 0.480 69 R N -0.317 120.285 120.500 0.170 0.000 2.091 69 R HA -0.183 4.157 4.340 -0.001 0.000 0.238 69 R C 2.308 178.637 176.300 0.049 0.000 1.136 69 R CA 1.482 57.636 56.100 0.090 0.000 0.959 69 R CB -0.435 29.895 30.300 0.049 0.000 0.856 69 R HN 0.172 nan 8.270 nan 0.000 0.437 70 R N 0.869 121.374 120.500 0.009 0.000 2.096 70 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 70 R C 1.492 177.797 176.300 0.007 0.000 1.127 70 R CA 1.255 57.346 56.100 -0.015 0.000 0.968 70 R CB 0.118 30.380 30.300 -0.064 0.000 0.861 70 R HN 0.130 nan 8.270 nan 0.000 0.440 71 E N -1.062 119.158 120.200 0.033 0.000 2.511 71 E HA 0.044 4.393 4.350 -0.001 0.000 0.196 71 E C 0.869 177.517 176.600 0.081 0.000 1.066 71 E CA 0.832 57.270 56.400 0.063 0.000 0.871 71 E CB 0.742 30.502 29.700 0.100 0.000 0.863 71 E HN 0.608 nan 8.360 nan 0.000 0.520 72 G N 0.728 109.573 108.800 0.074 0.000 2.179 72 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 72 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 72 G C 0.470 175.412 174.900 0.071 0.000 0.990 72 G CA 0.014 45.151 45.100 0.062 0.000 0.646 72 G HN 0.497 nan 8.290 nan 0.000 0.517 73 A N 0.210 123.095 122.820 0.108 0.000 2.354 73 A HA 0.663 4.983 4.320 -0.001 0.000 0.269 73 A C 0.357 177.976 177.584 0.058 0.000 1.109 73 A CA 0.299 52.388 52.037 0.086 0.000 0.800 73 A CB 0.558 19.624 19.000 0.111 0.000 1.045 73 A HN 0.516 nan 8.150 nan 0.000 0.489 74 E N 1.547 121.761 120.200 0.024 0.000 2.259 74 E HA 0.439 4.789 4.350 -0.001 0.000 0.281 74 E C -1.159 175.435 176.600 -0.009 0.000 1.037 74 E CA -0.228 56.180 56.400 0.012 0.000 0.854 74 E CB 0.648 30.352 29.700 0.005 0.000 1.051 74 E HN 0.392 nan 8.360 nan 0.000 0.409 75 V N 5.695 125.609 119.914 0.001 0.000 2.495 75 V HA 0.494 4.614 4.120 -0.001 0.000 0.298 75 V C 0.069 176.160 176.094 -0.005 0.000 1.031 75 V CA -0.833 61.456 62.300 -0.018 0.000 0.871 75 V CB 1.720 33.555 31.823 0.020 0.000 0.988 75 V HN 0.664 nan 8.190 nan 0.000 0.432 76 R N 3.470 123.964 120.500 -0.011 0.000 2.670 76 R HA 0.688 5.027 4.340 -0.001 0.000 0.289 76 R C -1.372 174.941 176.300 0.022 0.000 0.965 76 R CA -0.766 55.338 56.100 0.006 0.000 0.899 76 R CB 2.601 32.903 30.300 0.002 0.000 1.173 76 R HN 0.610 nan 8.270 nan 0.000 0.456 77 I N 2.542 123.132 120.570 0.033 0.000 2.404 77 I HA 0.340 4.509 4.170 -0.001 0.000 0.293 77 I C -0.352 175.790 176.117 0.041 0.000 0.992 77 I CA -0.975 60.355 61.300 0.052 0.000 1.149 77 I CB 2.106 40.140 38.000 0.057 0.000 1.315 77 I HN 0.110 nan 8.210 nan 0.000 0.446 78 V N 5.162 125.105 119.914 0.048 0.000 2.495 78 V HA 0.864 4.984 4.120 -0.001 0.000 0.298 78 V C 0.412 176.526 176.094 0.033 0.000 1.031 78 V CA -0.050 62.270 62.300 0.034 0.000 0.871 78 V CB 1.220 33.062 31.823 0.030 0.000 0.988 78 V HN 1.099 nan 8.190 nan 0.000 0.432 82 E N 1.842 122.035 120.200 -0.011 0.000 2.072 82 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 82 E C 2.096 178.680 176.600 -0.027 0.000 0.985 82 E CA 1.714 58.106 56.400 -0.013 0.000 0.801 82 E CB -0.084 29.606 29.700 -0.017 0.000 0.750 82 E HN 0.515 nan 8.360 nan 0.000 0.452 83 A N 0.989 123.779 122.820 -0.051 0.000 1.930 83 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 83 A C 2.242 179.764 177.584 -0.104 0.000 1.175 83 A CA 1.796 53.779 52.037 -0.090 0.000 0.627 83 A CB -0.434 18.520 19.000 -0.077 0.000 0.815 83 A HN 0.305 nan 8.150 nan 0.000 0.443 84 S N -1.264 114.394 115.700 -0.070 0.000 2.535 84 S HA 0.060 4.529 4.470 -0.001 0.000 0.214 84 S C 1.525 176.086 174.600 -0.064 0.000 0.980 84 S CA 0.742 58.899 58.200 -0.072 0.000 0.907 84 S CB -0.056 63.121 63.200 -0.038 0.000 0.790 84 S HN 0.602 nan 8.310 nan 0.000 0.510 85 E N 1.765 121.935 120.200 -0.050 0.000 2.070 85 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 85 E C 1.983 178.552 176.600 -0.051 0.000 1.004 85 E CA 2.159 58.538 56.400 -0.034 0.000 0.805 85 E CB -0.532 29.158 29.700 -0.017 0.000 0.744 85 E HN 0.875 nan 8.360 nan 0.000 0.451 86 T N 0.510 114.995 114.554 -0.116 0.000 2.580 86 T HA -0.257 4.092 4.350 -0.001 0.000 0.265 86 T C 1.907 176.589 174.700 -0.030 0.000 1.063 86 T CA 1.562 63.575 62.100 -0.146 0.000 1.170 86 T CB -0.627 67.908 68.868 -0.555 0.000 0.863 86 T HN 0.168 nan 8.240 nan 0.000 0.418 87 L N 2.056 123.249 121.223 -0.050 0.000 2.156 87 L HA 0.089 4.429 4.340 -0.001 0.000 0.208 87 L C 2.675 179.561 176.870 0.027 0.000 1.095 87 L CA 1.357 56.216 54.840 0.032 0.000 0.770 87 L CB -0.611 41.460 42.059 0.020 0.000 0.914 87 L HN 0.421 nan 8.230 nan 0.000 0.439 88 V N -3.567 116.349 119.914 0.003 0.000 2.273 88 V HA -0.130 3.990 4.120 -0.001 0.000 0.242 88 V C 2.124 178.226 176.094 0.014 0.000 1.035 88 V CA 1.582 63.888 62.300 0.009 0.000 1.013 88 V CB -1.292 30.533 31.823 0.002 0.000 0.652 88 V HN 0.257 nan 8.190 nan 0.000 0.452 89 D N 1.743 122.149 120.400 0.010 0.000 2.203 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 89 D C 2.126 178.439 176.300 0.022 0.000 0.997 89 D CA 2.481 56.489 54.000 0.014 0.000 0.863 89 D CB -0.331 40.476 40.800 0.012 0.000 0.928 89 D HN 0.671 nan 8.370 nan 0.000 0.458 90 R N -0.232 120.288 120.500 0.033 0.000 2.555 90 R HA 0.559 4.898 4.340 -0.001 0.000 0.272 90 R C 0.468 176.793 176.300 0.041 0.000 1.089 90 R CA 0.075 56.201 56.100 0.042 0.000 1.126 90 R CB -0.725 29.615 30.300 0.067 0.000 1.250 90 R HN 0.272 nan 8.270 nan 0.000 0.551 91 L N 0.000 121.242 121.223 0.032 0.000 2.949 91 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 91 L CA 0.000 54.858 54.840 0.030 0.000 0.813 91 L CB 0.000 42.081 42.059 0.037 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502