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 2qbc_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.463 107.336 108.800 -0.001 0.000 2.225 7 G HA2 0.232 4.192 3.960 0.000 0.000 0.267 7 G HA3 0.232 4.192 3.960 0.000 0.000 0.267 7 G C 0.406 175.306 174.900 -0.001 0.000 1.024 7 G CA 1.705 46.804 45.100 -0.001 0.000 0.784 7 G HN 2.265 nan 8.290 nan 0.000 0.507 8 S N -1.653 114.046 115.700 -0.001 0.000 2.590 8 S HA 0.743 5.213 4.470 0.000 0.000 0.286 8 S C -0.386 174.213 174.600 -0.001 0.000 1.147 8 S CA 0.971 59.170 58.200 -0.001 0.000 0.963 8 S CB 1.421 64.620 63.200 -0.001 0.000 1.124 8 S HN 1.956 nan 8.310 nan 0.000 0.458 9 T N 3.401 117.954 114.554 -0.001 0.000 2.493 9 T HA 0.376 4.726 4.350 0.000 0.000 0.211 9 T C -1.325 173.374 174.700 -0.002 0.000 1.945 9 T CA 0.767 62.866 62.100 -0.001 0.000 0.927 9 T CB -0.805 68.062 68.868 -0.001 0.000 2.324 9 T HN 1.260 nan 8.240 nan 0.000 0.361 10 R N 0.748 121.247 120.500 -0.002 0.000 3.645 10 R HA 0.142 4.482 4.340 0.000 0.000 0.571 10 R C -0.680 175.618 176.300 -0.002 0.000 0.241 10 R CA 1.173 57.272 56.100 -0.002 0.000 1.765 10 R CB -1.418 28.881 30.300 -0.002 0.000 0.977 10 R HN 1.107 nan 8.270 nan 0.000 0.578 11 N N -2.736 115.962 118.700 -0.002 0.000 4.409 11 N HA 0.389 5.129 4.740 0.000 0.000 0.208 11 N C -0.453 175.055 175.510 -0.003 0.000 1.233 11 N CA 0.402 53.450 53.050 -0.003 0.000 0.881 11 N CB 0.697 39.182 38.487 -0.002 0.000 1.507 11 N HN 0.753 nan 8.380 nan 0.000 0.511 12 G N 0.515 109.312 108.800 -0.003 0.000 2.486 12 G HA2 0.438 4.398 3.960 0.000 0.000 0.272 12 G HA3 0.438 4.398 3.960 0.000 0.000 0.272 12 G C 0.169 175.067 174.900 -0.004 0.000 1.426 12 G CA 0.485 45.583 45.100 -0.004 0.000 1.058 12 G HN 0.657 nan 8.290 nan 0.000 0.531 13 R N -1.973 118.524 120.500 -0.005 0.000 3.287 13 R HA 0.372 4.712 4.340 0.000 0.000 0.221 13 R C 1.297 177.594 176.300 -0.005 0.000 1.684 13 R CA -0.049 56.048 56.100 -0.005 0.000 0.976 13 R CB -0.243 30.053 30.300 -0.006 0.000 2.102 13 R HN 0.484 nan 8.270 nan 0.000 0.541 14 D N -0.048 120.349 120.400 -0.006 0.000 2.062 14 D HA -0.011 4.629 4.640 0.000 0.000 0.249 14 D C -0.582 175.714 176.300 -0.006 0.000 1.114 14 D CA 2.366 56.363 54.000 -0.006 0.000 0.990 14 D CB -0.117 40.679 40.800 -0.006 0.000 1.442 14 D HN 0.408 nan 8.370 nan 0.000 0.533 15 S N -0.265 115.430 115.700 -0.008 0.000 3.232 15 S HA -0.114 4.356 4.470 0.000 0.000 0.706 15 S C 0.548 175.144 174.600 -0.007 0.000 0.765 15 S CA 0.271 58.465 58.200 -0.008 0.000 1.402 15 S CB -0.422 62.773 63.200 -0.008 0.000 1.062 15 S HN 0.321 nan 8.310 nan 0.000 0.744 16 E N 2.495 122.690 120.200 -0.008 0.000 2.022 16 E HA 0.322 4.672 4.350 0.000 0.000 0.190 16 E C 1.178 177.775 176.600 -0.005 0.000 0.973 16 E CA 0.738 57.134 56.400 -0.007 0.000 0.816 16 E CB -0.727 28.968 29.700 -0.010 0.000 0.781 16 E HN 1.832 nan 8.360 nan 0.000 0.456 17 A N 1.521 124.338 122.820 -0.005 0.000 2.060 17 A HA -0.150 4.170 4.320 0.000 0.000 0.267 17 A C 0.104 177.690 177.584 0.004 0.000 1.378 17 A CA 1.487 53.524 52.037 -0.000 0.000 0.733 17 A CB -1.589 17.412 19.000 0.001 0.000 1.188 17 A HN 0.195 nan 8.150 nan 0.000 0.311 18 K N -1.022 119.382 120.400 0.007 0.000 2.644 18 K HA 0.666 4.986 4.320 0.000 0.000 0.284 18 K C -0.794 175.823 176.600 0.029 0.000 1.023 18 K CA -0.842 55.455 56.287 0.016 0.000 0.809 18 K CB 0.591 33.096 32.500 0.008 0.000 1.504 18 K HN 0.471 nan 8.250 nan 0.000 0.365 19 R N 1.305 121.834 120.500 0.050 0.000 2.347 19 R HA 0.338 4.678 4.340 0.000 0.000 0.304 19 R C 0.249 176.559 176.300 0.017 0.000 1.072 19 R CA 0.164 56.316 56.100 0.087 0.000 0.980 19 R CB -0.092 30.307 30.300 0.166 0.000 0.986 19 R HN 0.462 nan 8.270 nan 0.000 0.448 20 L N 0.620 121.817 121.223 -0.043 0.000 2.731 20 L HA 0.369 4.709 4.340 0.000 0.000 0.240 20 L C 0.960 177.640 176.870 -0.317 0.000 1.120 20 L CA 0.058 54.820 54.840 -0.130 0.000 0.913 20 L CB 0.746 42.730 42.059 -0.126 0.000 1.213 20 L HN 0.775 nan 8.230 nan 0.000 0.515 21 G N 1.283 109.904 108.800 -0.299 0.000 4.855 21 G HA2 0.370 4.330 3.960 0.000 0.000 0.275 21 G HA3 0.370 4.330 3.960 0.000 0.000 0.275 21 G C 0.027 174.894 174.900 -0.055 0.000 1.282 21 G CA -0.241 44.480 45.100 -0.632 0.000 0.930 21 G HN -0.036 nan 8.290 nan 0.000 0.575 22 V N 0.131 120.166 119.914 0.201 0.000 2.539 22 V HA 0.371 4.491 4.120 0.000 0.000 0.300 22 V C 0.636 177.082 176.094 0.586 0.000 1.019 22 V CA -0.292 62.288 62.300 0.467 0.000 1.160 22 V CB -0.285 31.705 31.823 0.278 0.000 0.901 22 V HN 1.352 nan 8.190 nan 0.000 0.481 23 K N 2.374 123.176 120.400 0.670 0.000 1.226 23 K HA -0.266 4.054 4.320 0.000 0.000 0.750 23 K C 0.058 176.880 176.600 0.370 0.000 1.872 23 K CA 1.037 57.604 56.287 0.467 0.000 1.268 23 K CB -0.590 32.075 32.500 0.275 0.000 2.312 23 K HN 1.726 nan 8.250 nan 0.000 0.456 24 R N 0.479 121.107 120.500 0.213 0.000 2.547 24 R HA 0.321 4.661 4.340 0.000 0.000 0.269 24 R C -0.751 175.653 176.300 0.173 0.000 0.968 24 R CA 1.472 57.659 56.100 0.145 0.000 1.101 24 R CB -0.090 30.243 30.300 0.056 0.000 0.898 24 R HN 0.477 nan 8.270 nan 0.000 0.416 25 F N -0.162 119.795 119.950 0.012 0.000 2.985 25 F HA 0.425 4.952 4.527 0.000 0.000 0.322 25 F C 1.447 177.244 175.800 -0.005 0.000 1.187 25 F CA -0.089 57.915 58.000 0.007 0.000 0.910 25 F CB 1.155 40.157 39.000 0.004 0.000 1.411 25 F HN 0.563 nan 8.300 nan 0.000 0.492 26 G N 0.121 109.090 108.800 0.281 0.000 2.448 26 G HA2 0.182 4.142 3.960 0.000 0.000 0.219 26 G HA3 0.182 4.142 3.960 0.000 0.000 0.219 26 G C 0.866 175.831 174.900 0.108 0.000 1.127 26 G CA 0.445 45.630 45.100 0.141 0.000 0.766 26 G HN 1.526 nan 8.290 nan 0.000 0.552 27 G N 0.212 109.092 108.800 0.133 0.000 2.220 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 27 G C 0.080 174.980 174.900 0.000 0.000 0.791 27 G CA 0.594 45.717 45.100 0.038 0.000 1.197 27 G HN 0.580 nan 8.290 nan 0.000 0.336 28 E N 0.598 120.784 120.200 -0.024 0.000 2.397 28 E HA 0.488 4.838 4.350 0.000 0.000 0.254 28 E C 1.875 178.436 176.600 -0.065 0.000 1.231 28 E CA 0.014 56.395 56.400 -0.033 0.000 0.954 28 E CB 0.284 29.963 29.700 -0.036 0.000 1.024 28 E HN 0.193 nan 8.360 nan 0.000 0.481 29 S N -0.766 114.906 115.700 -0.046 0.000 2.444 29 S HA -0.119 4.351 4.470 0.000 0.000 0.244 29 S C 0.377 174.898 174.600 -0.132 0.000 1.025 29 S CA 1.110 59.285 58.200 -0.042 0.000 0.995 29 S CB -0.228 62.971 63.200 -0.002 0.000 0.781 29 S HN 0.379 nan 8.310 nan 0.000 0.496 30 V N 0.699 120.483 119.914 -0.217 0.000 3.029 30 V HA 0.270 4.390 4.120 0.000 0.000 0.252 30 V C -0.437 175.456 176.094 -0.336 0.000 1.161 30 V CA -0.514 61.505 62.300 -0.467 0.000 0.948 30 V CB 0.053 31.518 31.823 -0.596 0.000 1.055 30 V HN 0.229 nan 8.190 nan 0.000 0.496 31 L N 4.820 125.860 121.223 -0.305 0.000 2.737 31 L HA 0.852 5.192 4.340 0.000 0.000 0.182 31 L C 1.712 178.447 176.870 -0.224 0.000 1.361 31 L CA 1.033 55.742 54.840 -0.219 0.000 0.955 31 L CB -0.168 41.776 42.059 -0.191 0.000 1.267 31 L HN 0.791 nan 8.230 nan 0.000 0.572 32 A N -2.087 120.603 122.820 -0.217 0.000 3.512 32 A HA 0.283 4.603 4.320 0.000 0.000 0.183 32 A C 1.421 178.915 177.584 -0.150 0.000 1.313 32 A CA 0.740 52.678 52.037 -0.165 0.000 1.279 32 A CB -1.029 17.898 19.000 -0.121 0.000 0.987 32 A HN 0.706 nan 8.150 nan 0.000 0.455 33 G N -0.756 107.941 108.800 -0.173 0.000 2.238 33 G HA2 0.014 3.974 3.960 0.000 0.000 0.270 33 G HA3 0.014 3.974 3.960 0.000 0.000 0.270 33 G C 0.530 175.400 174.900 -0.049 0.000 0.977 33 G CA 1.804 46.807 45.100 -0.161 0.000 0.639 33 G HN 2.364 nan 8.290 nan 0.000 0.544 34 S N -1.571 114.107 115.700 -0.036 0.000 2.574 34 S HA 0.365 4.835 4.470 0.000 0.000 0.331 34 S C -0.437 174.166 174.600 0.004 0.000 0.901 34 S CA 0.173 58.389 58.200 0.026 0.000 0.834 34 S CB 0.324 63.572 63.200 0.080 0.000 1.102 34 S HN 1.109 nan 8.310 nan 0.000 0.473 35 I N 5.800 126.373 120.570 0.005 0.000 3.762 35 I HA 0.449 4.619 4.170 0.000 0.000 0.333 35 I C -0.355 175.768 176.117 0.009 0.000 1.566 35 I CA -0.453 60.847 61.300 0.000 0.000 1.129 35 I CB 0.002 37.995 38.000 -0.013 0.000 1.218 35 I HN 0.700 nan 8.210 nan 0.000 0.456 36 I N 2.440 123.021 120.570 0.019 0.000 2.906 36 I HA -0.037 4.133 4.170 0.000 0.000 0.312 36 I C 0.731 176.863 176.117 0.025 0.000 1.169 36 I CA -0.042 61.268 61.300 0.017 0.000 2.267 36 I CB -0.743 37.267 38.000 0.017 0.000 1.624 36 I HN 0.011 nan 8.210 nan 0.000 1.067 37 V N 5.900 125.833 119.914 0.031 0.000 3.923 37 V HA -0.077 4.043 4.120 0.000 0.000 0.292 37 V C 1.438 177.598 176.094 0.111 0.000 1.070 37 V CA -0.340 62.000 62.300 0.066 0.000 1.103 37 V CB 0.026 31.855 31.823 0.010 0.000 1.175 37 V HN 0.904 nan 8.190 nan 0.000 0.471 38 R N -0.989 119.672 120.500 0.270 0.000 3.641 38 R HA -0.198 4.142 4.340 0.000 0.000 0.286 38 R C -0.048 176.265 176.300 0.022 0.000 1.153 38 R CA 1.311 57.551 56.100 0.233 0.000 0.775 38 R CB -2.312 28.035 30.300 0.078 0.000 1.215 38 R HN 1.021 nan 8.270 nan 0.000 0.474 39 Q N -0.796 118.951 119.800 -0.089 0.000 2.587 39 Q HA 0.672 5.012 4.340 0.000 0.000 0.293 39 Q C -0.164 175.522 176.000 -0.523 0.000 1.083 39 Q CA -0.985 54.658 55.803 -0.265 0.000 0.792 39 Q CB 2.175 30.830 28.738 -0.138 0.000 1.484 39 Q HN 0.133 nan 8.270 nan 0.000 0.446 40 R N -0.307 119.876 120.500 -0.528 0.000 2.707 40 R HA 0.118 4.458 4.340 0.000 0.000 0.101 40 R C 1.157 176.661 176.300 -1.327 0.000 0.851 40 R CA 0.967 56.584 56.100 -0.805 0.000 2.367 40 R CB 0.025 29.927 30.300 -0.664 0.000 1.548 40 R HN 0.823 nan 8.270 nan 0.000 0.505 41 G N -0.396 107.972 108.800 -0.719 0.000 2.719 41 G HA2 -0.017 3.943 3.960 0.000 0.000 0.211 41 G HA3 -0.017 3.943 3.960 0.000 0.000 0.211 41 G C 1.051 175.852 174.900 -0.166 0.000 1.140 41 G CA 0.696 45.563 45.100 -0.388 0.000 0.790 41 G HN 0.169 nan 8.290 nan 0.000 0.529 42 T N 0.785 115.233 114.554 -0.177 0.000 2.833 42 T HA 0.040 4.390 4.350 0.000 0.000 0.269 42 T C 0.565 175.249 174.700 -0.026 0.000 1.054 42 T CA 0.995 63.054 62.100 -0.069 0.000 1.135 42 T CB 0.030 68.859 68.868 -0.064 0.000 0.869 42 T HN 0.015 nan 8.240 nan 0.000 0.466 43 K N 0.766 121.108 120.400 -0.097 0.000 2.762 43 K HA 0.305 4.625 4.320 0.000 0.000 0.272 43 K C -1.662 174.866 176.600 -0.121 0.000 1.093 43 K CA -0.442 55.839 56.287 -0.010 0.000 1.048 43 K CB 0.575 33.114 32.500 0.065 0.000 1.304 43 K HN 0.083 nan 8.250 nan 0.000 0.511 44 F N 3.867 123.668 119.950 -0.248 0.000 2.443 44 F HA 0.111 4.638 4.527 0.000 0.000 0.353 44 F C 1.465 177.135 175.800 -0.218 0.000 1.101 44 F CA -0.156 57.546 58.000 -0.497 0.000 1.226 44 F CB 0.610 38.571 39.000 -1.731 0.000 1.140 44 F HN 0.335 nan 8.300 nan 0.000 0.557 45 H N 2.495 121.621 119.070 0.094 0.000 2.975 45 H HA 0.572 5.128 4.556 0.000 0.000 0.303 45 H C -0.452 175.060 175.328 0.307 0.000 1.023 45 H CA -0.510 55.637 56.048 0.165 0.000 1.473 45 H CB -0.382 29.464 29.762 0.140 0.000 1.498 45 H HN 0.651 nan 8.280 nan 0.000 0.549 46 A N 2.386 125.386 122.820 0.301 0.000 2.599 46 A HA 0.700 5.020 4.320 0.000 0.000 0.290 46 A C 0.496 178.171 177.584 0.153 0.000 1.101 46 A CA -0.208 51.986 52.037 0.262 0.000 0.674 46 A CB 1.092 20.339 19.000 0.412 0.000 1.277 46 A HN 1.410 nan 8.150 nan 0.000 0.419 47 G N -0.557 108.298 108.800 0.092 0.000 2.641 47 G HA2 0.204 4.164 3.960 0.000 0.000 0.254 47 G HA3 0.204 4.164 3.960 0.000 0.000 0.254 47 G C 1.267 176.210 174.900 0.072 0.000 1.315 47 G CA 1.246 46.383 45.100 0.061 0.000 0.907 47 G HN 2.361 nan 8.290 nan 0.000 0.572 48 A N 0.123 122.977 122.820 0.057 0.000 1.958 48 A HA -0.096 4.224 4.320 0.000 0.000 0.221 48 A C 1.584 179.226 177.584 0.097 0.000 1.178 48 A CA 2.343 54.420 52.037 0.065 0.000 0.642 48 A CB -0.697 18.331 19.000 0.048 0.000 0.816 48 A HN 1.732 nan 8.150 nan 0.000 0.453 49 N N -0.865 117.889 118.700 0.091 0.000 2.530 49 N HA 0.323 5.063 4.740 0.000 0.000 0.277 49 N C 0.190 175.808 175.510 0.181 0.000 1.168 49 N CA 0.644 53.768 53.050 0.124 0.000 0.979 49 N CB 1.549 40.065 38.487 0.047 0.000 1.141 49 N HN 0.413 nan 8.380 nan 0.000 0.459 50 V N -1.217 118.852 119.914 0.258 0.000 6.461 50 V HA 0.391 4.511 4.120 0.000 0.000 0.056 50 V C 1.507 177.750 176.094 0.248 0.000 0.807 50 V CA 0.092 62.546 62.300 0.257 0.000 1.042 50 V CB -0.990 30.959 31.823 0.209 0.000 1.959 50 V HN 0.778 nan 8.190 nan 0.000 0.566 51 G N -0.036 108.826 108.800 0.103 0.000 5.186 51 G HA2 -0.411 3.549 3.960 0.000 0.000 0.291 51 G HA3 -0.411 3.549 3.960 0.000 0.000 0.291 51 G C 1.632 176.507 174.900 -0.041 0.000 1.394 51 G CA 2.109 47.169 45.100 -0.067 0.000 1.121 51 G HN 2.510 nan 8.290 nan 0.000 0.802 52 C N 2.124 121.443 119.300 0.033 0.000 3.690 52 C HA 0.149 4.609 4.460 0.000 0.000 0.295 52 C C 1.631 176.584 174.990 -0.062 0.000 1.283 52 C CA 0.553 59.531 59.018 -0.066 0.000 2.212 52 C CB -2.112 25.431 27.740 -0.327 0.000 1.407 52 C HN 2.413 nan 8.230 nan 0.000 0.595 53 G N 2.359 111.152 108.800 -0.012 0.000 2.825 53 G HA2 0.224 4.184 3.960 0.000 0.000 0.241 53 G HA3 0.224 4.184 3.960 0.000 0.000 0.241 53 G C 0.869 175.712 174.900 -0.095 0.000 1.239 53 G CA 0.195 45.270 45.100 -0.042 0.000 0.859 53 G HN 0.985 nan 8.290 nan 0.000 0.598 54 R N 0.310 120.744 120.500 -0.109 0.000 2.159 54 R HA -0.182 4.158 4.340 0.000 0.000 0.249 54 R C 1.369 177.477 176.300 -0.320 0.000 1.136 54 R CA 1.881 57.883 56.100 -0.162 0.000 0.951 54 R CB -0.415 29.813 30.300 -0.121 0.000 0.876 54 R HN 0.708 nan 8.270 nan 0.000 0.440 55 D N 1.409 121.654 120.400 -0.259 0.000 3.085 55 D HA -0.051 4.589 4.640 0.000 0.000 0.243 55 D C -0.524 175.622 176.300 -0.257 0.000 1.232 55 D CA -0.197 53.610 54.000 -0.322 0.000 0.913 55 D CB -0.560 40.147 40.800 -0.155 0.000 1.108 55 D HN 0.303 nan 8.370 nan 0.000 0.468 56 H N -0.778 118.248 119.070 -0.073 0.000 2.355 56 H HA -0.168 4.388 4.556 -0.000 0.000 0.324 56 H C -0.460 174.824 175.328 -0.073 0.000 1.015 56 H CA 1.006 56.995 56.048 -0.099 0.000 1.101 56 H CB -2.355 27.339 29.762 -0.112 0.000 1.555 56 H HN 0.227 nan 8.280 nan 0.000 0.386 57 T N 3.232 117.799 114.554 0.022 0.000 2.756 57 T HA 0.213 4.563 4.350 0.000 0.000 0.290 57 T C 1.023 175.751 174.700 0.047 0.000 0.985 57 T CA -0.973 61.142 62.100 0.025 0.000 0.955 57 T CB 1.173 70.049 68.868 0.014 0.000 0.930 57 T HN 0.131 nan 8.240 nan 0.000 0.451 58 L N 5.398 126.642 121.223 0.036 0.000 2.774 58 L HA 0.034 4.374 4.340 0.000 0.000 0.284 58 L C 1.366 178.275 176.870 0.065 0.000 1.149 58 L CA 0.360 55.232 54.840 0.054 0.000 1.069 58 L CB -1.903 40.166 42.059 0.015 0.000 1.407 58 L HN 0.700 nan 8.230 nan 0.000 0.460 59 F N 4.404 124.340 119.950 -0.023 0.000 2.024 59 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 59 F C 1.404 177.190 175.800 -0.023 0.000 1.137 59 F CA 1.433 59.419 58.000 -0.023 0.000 1.200 59 F CB 0.148 39.139 39.000 -0.014 0.000 0.954 59 F HN 0.670 nan 8.300 nan 0.000 0.497 60 A N 0.273 123.065 122.820 -0.047 0.000 2.197 60 A HA -0.049 4.271 4.320 0.000 0.000 0.506 60 A C 0.341 177.765 177.584 -0.267 0.000 0.734 60 A CA 0.346 52.288 52.037 -0.158 0.000 0.468 60 A CB -1.895 16.955 19.000 -0.250 0.000 2.871 60 A HN 0.551 nan 8.150 nan 0.000 0.418 61 K N 1.719 122.219 120.400 0.166 0.000 3.063 61 K HA 0.709 5.029 4.320 0.000 0.000 0.353 61 K C 1.547 178.197 176.600 0.082 0.000 1.008 61 K CA 0.617 57.072 56.287 0.280 0.000 1.228 61 K CB -0.226 32.441 32.500 0.277 0.000 1.165 61 K HN 2.090 nan 8.250 nan 0.000 0.495 62 A N 1.597 124.476 122.820 0.098 0.000 2.632 62 A HA -0.115 4.205 4.320 0.000 0.000 0.229 62 A C -0.379 177.217 177.584 0.020 0.000 1.047 62 A CA 0.375 52.444 52.037 0.052 0.000 0.754 62 A CB -0.598 18.433 19.000 0.052 0.000 0.969 62 A HN 0.522 nan 8.150 nan 0.000 0.509 63 D N 0.235 120.642 120.400 0.012 0.000 2.429 63 D HA 0.370 5.010 4.640 0.000 0.000 0.233 63 D C 0.844 177.152 176.300 0.012 0.000 1.202 63 D CA 1.936 55.940 54.000 0.006 0.000 0.879 63 D CB 0.637 41.443 40.800 0.010 0.000 1.212 63 D HN 1.001 nan 8.370 nan 0.000 0.465 64 G N 0.174 108.983 108.800 0.015 0.000 2.513 64 G HA2 0.200 4.160 3.960 0.000 0.000 0.182 64 G HA3 0.200 4.160 3.960 0.000 0.000 0.182 64 G C -1.516 173.402 174.900 0.030 0.000 1.190 64 G CA -0.701 44.410 45.100 0.020 0.000 0.987 64 G HN 0.386 nan 8.290 nan 0.000 0.479 65 K N 0.224 120.642 120.400 0.030 0.000 2.507 65 K HA 0.604 4.924 4.320 0.000 0.000 0.251 65 K C -0.289 176.333 176.600 0.036 0.000 0.943 65 K CA -0.737 55.578 56.287 0.048 0.000 0.794 65 K CB 2.986 35.511 32.500 0.041 0.000 1.188 65 K HN 0.463 nan 8.250 nan 0.000 0.428 66 V N 2.687 122.631 119.914 0.051 0.000 3.032 66 V HA -0.060 4.060 4.120 0.000 0.000 0.307 66 V C 1.134 177.228 176.094 -0.001 0.000 1.097 66 V CA 0.340 62.623 62.300 -0.028 0.000 1.191 66 V CB 0.803 32.606 31.823 -0.033 0.000 0.964 66 V HN 0.818 nan 8.190 nan 0.000 0.494 67 K N 1.983 122.341 120.400 -0.071 0.000 2.354 67 K HA 0.348 4.668 4.320 0.000 0.000 0.210 67 K C -0.314 176.392 176.600 0.177 0.000 1.184 67 K CA -0.134 56.179 56.287 0.044 0.000 0.880 67 K CB 0.174 32.694 32.500 0.034 0.000 1.328 67 K HN 0.383 nan 8.250 nan 0.000 0.466 68 F N 1.475 121.477 119.950 0.087 0.000 2.168 68 F HA -0.202 4.325 4.527 -0.000 0.000 0.451 68 F C 0.124 175.978 175.800 0.090 0.000 1.209 68 F CA 0.604 58.659 58.000 0.092 0.000 1.469 68 F CB -1.055 37.991 39.000 0.076 0.000 2.294 68 F HN 0.283 nan 8.300 nan 0.000 0.741 69 E N 0.677 121.048 120.200 0.285 0.000 3.317 69 E HA 0.781 5.131 4.350 0.000 0.000 0.304 69 E C 0.554 177.274 176.600 0.200 0.000 0.561 69 E CA -0.180 56.337 56.400 0.195 0.000 2.041 69 E CB 1.242 31.020 29.700 0.130 0.000 2.037 69 E HN 0.301 nan 8.360 nan 0.000 0.428 70 V N -0.703 119.306 119.914 0.158 0.000 3.841 70 V HA 0.017 4.137 4.120 0.000 0.000 0.274 70 V C -1.083 175.061 176.094 0.082 0.000 1.808 70 V CA 0.027 62.420 62.300 0.155 0.000 1.205 70 V CB 0.218 32.104 31.823 0.104 0.000 0.994 70 V HN 0.283 nan 8.190 nan 0.000 0.334 71 K N 1.905 122.292 120.400 -0.022 0.000 2.591 71 K HA 0.450 4.770 4.320 0.000 0.000 0.280 71 K C 0.386 176.840 176.600 -0.243 0.000 0.964 71 K CA 1.974 58.181 56.287 -0.135 0.000 1.014 71 K CB -0.175 32.209 32.500 -0.194 0.000 0.877 71 K HN 1.339 nan 8.250 nan 0.000 0.502 72 G N 2.112 110.795 108.800 -0.195 0.000 3.067 72 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 72 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 72 G C -2.666 172.201 174.900 -0.056 0.000 1.119 72 G CA -1.152 43.834 45.100 -0.191 0.000 0.790 72 G HN 0.393 nan 8.290 nan 0.000 0.605 73 P HA 0.125 nan 4.420 nan 0.000 0.271 73 P C 0.668 177.981 177.300 0.021 0.000 1.228 73 P CA 0.327 63.421 63.100 -0.011 0.000 0.797 73 P CB 0.324 32.012 31.700 -0.019 0.000 0.914 74 K N 0.780 121.197 120.400 0.029 0.000 3.035 74 K HA -0.332 3.988 4.320 0.000 0.000 0.262 74 K C 0.843 177.489 176.600 0.077 0.000 1.024 74 K CA 1.378 57.694 56.287 0.048 0.000 0.748 74 K CB -1.937 30.592 32.500 0.050 0.000 1.247 74 K HN 0.927 nan 8.250 nan 0.000 0.482 75 N N -0.022 118.723 118.700 0.074 0.000 2.635 75 N HA -0.360 4.380 4.740 0.000 0.000 0.174 75 N C -1.278 174.339 175.510 0.179 0.000 0.435 75 N CA 2.223 55.335 53.050 0.103 0.000 1.657 75 N CB -0.327 38.215 38.487 0.092 0.000 1.371 75 N HN 0.378 nan 8.380 nan 0.000 0.396 76 R N 0.496 121.122 120.500 0.210 0.000 1.709 76 R HA -0.118 4.222 4.340 0.000 0.000 0.388 76 R C 0.488 177.016 176.300 0.380 0.000 1.255 76 R CA 1.139 57.429 56.100 0.317 0.000 1.080 76 R CB -1.040 29.459 30.300 0.332 0.000 3.200 76 R HN 0.643 nan 8.270 nan 0.000 0.488 77 K N 2.048 122.611 120.400 0.271 0.000 1.988 77 K HA -0.015 4.305 4.320 0.000 0.000 0.221 77 K C 0.133 176.977 176.600 0.407 0.000 1.053 77 K CA 1.988 58.436 56.287 0.267 0.000 0.959 77 K CB -0.259 32.358 32.500 0.194 0.000 0.728 77 K HN 0.502 nan 8.250 nan 0.000 0.447 78 F N -1.547 118.557 119.950 0.257 0.000 2.115 78 F HA -0.179 4.348 4.527 0.000 0.000 0.478 78 F C -0.255 175.635 175.800 0.149 0.000 1.242 78 F CA 0.174 58.297 58.000 0.204 0.000 1.540 78 F CB -0.710 38.352 39.000 0.103 0.000 2.457 78 F HN 0.001 nan 8.300 nan 0.000 0.726 79 I N 3.071 123.801 120.570 0.267 0.000 2.740 79 I HA 0.785 4.955 4.170 0.000 0.000 0.303 79 I C -0.307 175.855 176.117 0.076 0.000 1.044 79 I CA -0.567 60.774 61.300 0.068 0.000 1.064 79 I CB 2.374 40.301 38.000 -0.121 0.000 1.249 79 I HN 0.580 nan 8.210 nan 0.000 0.433 80 S N 4.703 120.399 115.700 -0.006 0.000 2.588 80 S HA 0.701 5.171 4.470 0.000 0.000 0.269 80 S C -0.891 173.695 174.600 -0.023 0.000 1.157 80 S CA -0.886 57.325 58.200 0.019 0.000 0.824 80 S CB 1.973 65.203 63.200 0.050 0.000 1.126 80 S HN 0.606 nan 8.310 nan 0.000 0.464 81 I N -0.532 120.038 120.570 -0.001 0.000 2.493 81 I HA 0.537 4.707 4.170 0.000 0.000 0.279 81 I C 0.185 176.310 176.117 0.013 0.000 1.045 81 I CA -0.708 60.590 61.300 -0.004 0.000 1.106 81 I CB 1.168 39.160 38.000 -0.014 0.000 1.216 81 I HN 0.942 nan 8.210 nan 0.000 0.459 82 E N 6.535 126.744 120.200 0.015 0.000 4.127 82 E HA 0.744 5.094 4.350 0.000 0.000 0.334 82 E C -0.366 176.245 176.600 0.018 0.000 1.483 82 E CA -0.830 55.581 56.400 0.017 0.000 1.817 82 E CB 0.745 30.455 29.700 0.018 0.000 1.406 82 E HN 0.706 nan 8.360 nan 0.000 0.813 83 A N 0.013 122.843 122.820 0.016 0.000 2.527 83 A HA 0.398 4.718 4.320 0.000 0.000 0.293 83 A C -0.698 176.894 177.584 0.013 0.000 1.117 83 A CA -0.855 51.191 52.037 0.015 0.000 0.723 83 A CB 1.531 20.540 19.000 0.014 0.000 1.313 83 A HN 0.664 nan 8.150 nan 0.000 0.411 84 E N 0.000 120.207 120.200 0.012 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.405 56.400 0.009 0.000 0.976 84 E CB 0.000 29.704 29.700 0.007 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440