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 2qp1_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 K N 2.976 123.417 120.400 0.069 0.000 2.485 2 K HA 0.262 4.582 4.320 -0.000 0.000 0.277 2 K C 0.643 177.329 176.600 0.144 0.000 0.990 2 K CA -0.448 55.913 56.287 0.123 0.000 0.994 2 K CB 1.019 33.611 32.500 0.154 0.000 0.906 2 K HN 0.331 nan 8.250 nan 0.000 0.488 3 I N 1.134 121.806 120.570 0.171 0.000 3.094 3 I HA -0.125 4.045 4.170 -0.000 0.000 0.291 3 I C 0.607 176.866 176.117 0.237 0.000 1.250 3 I CA 0.407 61.798 61.300 0.151 0.000 1.401 3 I CB 0.029 38.063 38.000 0.057 0.000 1.343 3 I HN 0.633 nan 8.210 nan 0.000 0.599 4 K N 3.223 123.714 120.400 0.152 0.000 2.450 4 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 4 K C -0.498 176.179 176.600 0.127 0.000 0.953 4 K CA -0.599 55.766 56.287 0.130 0.000 0.844 4 K CB 1.202 33.744 32.500 0.070 0.000 1.103 4 K HN 0.743 nan 8.250 nan 0.000 0.429 5 T N 0.032 114.681 114.554 0.159 0.000 2.888 5 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 5 T C 0.405 175.154 174.700 0.082 0.000 1.001 5 T CA -0.792 61.391 62.100 0.138 0.000 1.147 5 T CB 0.736 69.705 68.868 0.169 0.000 0.931 5 T HN 0.205 nan 8.240 nan 0.000 0.541 6 V N 5.424 125.378 119.914 0.067 0.000 2.393 6 V HA 0.077 4.197 4.120 -0.000 0.000 0.257 6 V C 1.832 177.959 176.094 0.054 0.000 1.040 6 V CA -0.412 61.918 62.300 0.050 0.000 1.097 6 V CB -0.730 31.117 31.823 0.040 0.000 1.101 6 V HN 0.795 nan 8.190 nan 0.000 0.479 7 R N 4.501 125.027 120.500 0.043 0.000 2.143 7 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 7 R C 2.403 178.721 176.300 0.030 0.000 1.126 7 R CA 2.119 58.241 56.100 0.036 0.000 0.927 7 R CB -1.323 28.990 30.300 0.022 0.000 0.860 7 R HN 0.768 nan 8.270 nan 0.000 0.433 8 G N -0.526 108.285 108.800 0.019 0.000 2.545 8 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 8 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 8 G C 1.473 176.375 174.900 0.005 0.000 1.126 8 G CA 1.363 46.466 45.100 0.005 0.000 0.754 8 G HN 0.520 nan 8.290 nan 0.000 0.583 9 A N 0.672 123.519 122.820 0.045 0.000 1.970 9 A HA 0.513 4.833 4.320 -0.000 0.000 0.216 9 A C 2.654 180.326 177.584 0.147 0.000 1.170 9 A CA 1.616 53.718 52.037 0.109 0.000 0.645 9 A CB -0.460 18.635 19.000 0.158 0.000 0.816 9 A HN 0.838 nan 8.150 nan 0.000 0.447 10 A N -0.182 122.707 122.820 0.114 0.000 2.248 10 A HA -0.006 4.314 4.320 -0.000 0.000 0.210 10 A C 1.462 179.091 177.584 0.075 0.000 1.174 10 A CA 1.073 53.187 52.037 0.129 0.000 0.750 10 A CB -0.334 18.728 19.000 0.103 0.000 0.780 10 A HN 0.500 nan 8.150 nan 0.000 0.478 11 K N -0.723 119.682 120.400 0.009 0.000 2.576 11 K HA 0.272 4.592 4.320 -0.000 0.000 0.209 11 K C 0.310 176.839 176.600 -0.119 0.000 1.049 11 K CA -0.064 56.204 56.287 -0.032 0.000 1.140 11 K CB 0.463 32.946 32.500 -0.029 0.000 0.871 11 K HN 0.357 nan 8.250 nan 0.000 0.479 12 R N -0.451 119.907 120.500 -0.237 0.000 2.526 12 R HA 0.225 4.565 4.340 -0.000 0.000 0.346 12 R C -0.645 175.181 176.300 -0.789 0.000 0.926 12 R CA -0.099 55.675 56.100 -0.542 0.000 1.147 12 R CB 0.605 30.430 30.300 -0.792 0.000 1.629 12 R HN -0.050 nan 8.270 nan 0.000 0.516 13 F N 0.547 120.541 119.950 0.074 0.000 2.706 13 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 13 F C -0.582 175.333 175.800 0.192 0.000 1.123 13 F CA -1.212 56.877 58.000 0.148 0.000 0.978 13 F CB 1.441 40.495 39.000 0.090 0.000 1.404 13 F HN -0.396 nan 8.300 nan 0.000 0.497 14 K N 2.288 122.998 120.400 0.516 0.000 2.535 14 K HA 0.118 4.438 4.320 -0.000 0.000 0.310 14 K C -1.408 175.291 176.600 0.165 0.000 1.178 14 K CA -0.477 55.988 56.287 0.297 0.000 1.052 14 K CB 1.565 34.164 32.500 0.165 0.000 1.364 14 K HN 0.766 nan 8.250 nan 0.000 0.475 15 K N 2.136 122.535 120.400 -0.002 0.000 2.591 15 K HA -0.042 4.278 4.320 -0.000 0.000 0.280 15 K C 0.343 176.815 176.600 -0.213 0.000 0.964 15 K CA 1.167 57.199 56.287 -0.426 0.000 1.014 15 K CB 0.435 32.694 32.500 -0.402 0.000 0.877 15 K HN 0.751 nan 8.250 nan 0.000 0.502 16 T N -0.040 114.362 114.554 -0.252 0.000 2.819 16 T HA 0.402 4.752 4.350 -0.000 0.000 0.271 16 T C 1.370 176.001 174.700 -0.115 0.000 0.986 16 T CA -0.341 61.681 62.100 -0.129 0.000 0.989 16 T CB 1.090 69.902 68.868 -0.094 0.000 1.396 16 T HN 0.510 nan 8.240 nan 0.000 0.597 17 G N 0.711 109.466 108.800 -0.075 0.000 2.453 17 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 17 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 17 G C 1.439 176.299 174.900 -0.068 0.000 1.201 17 G CA 1.257 46.322 45.100 -0.060 0.000 0.784 17 G HN 0.991 nan 8.290 nan 0.000 0.545 18 K N -0.383 119.977 120.400 -0.066 0.000 2.057 18 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 18 K C 1.608 178.155 176.600 -0.088 0.000 1.050 18 K CA 1.649 57.899 56.287 -0.062 0.000 0.935 18 K CB -0.194 32.278 32.500 -0.046 0.000 0.715 18 K HN 0.563 nan 8.250 nan 0.000 0.439 19 G N 0.173 108.891 108.800 -0.137 0.000 3.784 19 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 19 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 19 G C 0.381 175.075 174.900 -0.343 0.000 0.895 19 G CA -0.270 44.701 45.100 -0.215 0.000 0.939 19 G HN 0.589 nan 8.290 nan 0.000 0.708 20 G N -0.310 108.340 108.800 -0.251 0.000 2.481 20 G HA2 0.472 4.432 3.960 -0.000 0.000 0.251 20 G HA3 0.472 4.432 3.960 -0.000 0.000 0.251 20 G C 0.479 175.089 174.900 -0.484 0.000 1.492 20 G CA 0.507 45.498 45.100 -0.181 0.000 1.060 20 G HN 0.316 nan 8.290 nan 0.000 0.553 21 F N -1.743 118.229 119.950 0.036 0.000 2.743 21 F HA 0.342 4.869 4.527 0.000 0.000 0.356 21 F C 0.557 176.451 175.800 0.157 0.000 0.845 21 F CA 0.237 58.293 58.000 0.094 0.000 1.058 21 F CB 0.322 39.360 39.000 0.064 0.000 0.952 21 F HN 0.466 nan 8.300 nan 0.000 0.620 22 K N 0.556 121.137 120.400 0.301 0.000 1.209 22 K HA -0.205 4.115 4.320 -0.000 0.000 0.662 22 K C -0.835 175.925 176.600 0.266 0.000 2.557 22 K CA 1.346 57.727 56.287 0.155 0.000 1.862 22 K CB -0.293 32.244 32.500 0.061 0.000 2.770 22 K HN 0.667 nan 8.250 nan 0.000 0.198 23 H N -1.146 117.956 119.070 0.053 0.000 2.849 23 H HA 0.539 5.095 4.556 -0.000 0.000 0.271 23 H C -1.739 173.508 175.328 -0.135 0.000 1.461 23 H CA -1.130 54.898 56.048 -0.034 0.000 1.146 23 H CB 0.619 30.366 29.762 -0.025 0.000 1.834 23 H HN 0.367 nan 8.280 nan 0.000 0.555 24 K N 1.117 121.638 120.400 0.201 0.000 2.172 24 K HA 0.231 4.551 4.320 -0.000 0.000 0.276 24 K C -0.536 176.218 176.600 0.256 0.000 1.013 24 K CA -0.452 55.900 56.287 0.108 0.000 0.913 24 K CB 0.387 32.917 32.500 0.049 0.000 1.055 24 K HN 0.679 nan 8.250 nan 0.000 0.461 25 H N 0.417 119.593 119.070 0.177 0.000 2.671 25 H HA 0.199 4.755 4.556 -0.000 0.000 0.372 25 H C -0.072 175.325 175.328 0.115 0.000 1.227 25 H CA 0.012 56.169 56.048 0.181 0.000 1.426 25 H CB 1.137 30.958 29.762 0.098 0.000 1.480 25 H HN 0.658 nan 8.280 nan 0.000 0.611 26 A N 0.536 123.516 122.820 0.268 0.000 2.269 26 A HA 0.357 4.677 4.320 -0.000 0.000 0.319 26 A C 0.139 177.784 177.584 0.102 0.000 1.110 26 A CA -0.451 51.667 52.037 0.135 0.000 0.847 26 A CB 0.157 19.215 19.000 0.097 0.000 1.161 26 A HN 0.986 nan 8.150 nan 0.000 0.497 27 N N -1.833 116.908 118.700 0.068 0.000 2.814 27 N HA -0.135 4.605 4.740 -0.000 0.000 0.247 27 N C -0.987 174.553 175.510 0.049 0.000 1.089 27 N CA 0.553 53.631 53.050 0.046 0.000 0.682 27 N CB -1.000 37.504 38.487 0.028 0.000 0.970 27 N HN 0.503 nan 8.380 nan 0.000 0.554 28 L N 0.275 121.537 121.223 0.064 0.000 2.460 28 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 28 L C 0.264 177.170 176.870 0.061 0.000 1.448 28 L CA 0.102 54.977 54.840 0.060 0.000 0.679 28 L CB 0.287 42.387 42.059 0.068 0.000 0.945 28 L HN 0.377 nan 8.230 nan 0.000 0.517 29 R N -1.663 118.882 120.500 0.074 0.000 2.283 29 R HA 0.229 4.569 4.340 -0.000 0.000 0.138 29 R C -0.406 175.963 176.300 0.115 0.000 0.575 29 R CA -0.423 55.719 56.100 0.069 0.000 0.876 29 R CB -0.197 30.132 30.300 0.047 0.000 1.284 29 R HN 0.373 nan 8.270 nan 0.000 0.489 30 H N 1.051 120.125 119.070 0.007 0.000 3.046 30 H HA 0.328 4.884 4.556 -0.000 0.000 0.363 30 H C -0.648 174.682 175.328 0.004 0.000 1.203 30 H CA -0.573 55.477 56.048 0.004 0.000 1.169 30 H CB 2.045 31.809 29.762 0.004 0.000 1.851 30 H HN 0.167 nan 8.280 nan 0.000 0.546 31 I N 5.202 125.873 120.570 0.169 0.000 4.761 31 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 31 I C -0.899 175.219 176.117 0.000 0.000 1.165 31 I CA 0.890 62.183 61.300 -0.013 0.000 2.667 31 I CB -0.292 37.586 38.000 -0.203 0.000 1.877 31 I HN 0.629 nan 8.210 nan 0.000 0.326 32 L N 4.596 125.834 121.223 0.024 0.000 2.766 32 L HA 0.046 4.386 4.340 -0.000 0.000 0.241 32 L C 1.995 178.867 176.870 0.004 0.000 1.080 32 L CA 0.714 55.562 54.840 0.014 0.000 0.909 32 L CB -0.331 41.743 42.059 0.025 0.000 1.277 32 L HN 0.710 nan 8.230 nan 0.000 0.510 33 T N 1.660 116.218 114.554 0.007 0.000 2.685 33 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 33 T C 1.629 176.326 174.700 -0.005 0.000 1.034 33 T CA 2.381 64.482 62.100 0.002 0.000 1.149 33 T CB -0.054 68.817 68.868 0.004 0.000 0.860 33 T HN 0.464 nan 8.240 nan 0.000 0.449 34 K N 0.300 120.694 120.400 -0.009 0.000 2.459 34 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 34 K C 0.745 177.336 176.600 -0.016 0.000 1.030 34 K CA 0.280 56.559 56.287 -0.013 0.000 1.026 34 K CB 0.208 32.698 32.500 -0.017 0.000 0.809 34 K HN 0.188 nan 8.250 nan 0.000 0.504 35 K N 1.999 122.390 120.400 -0.015 0.000 2.297 35 K HA 0.286 4.606 4.320 -0.000 0.000 0.286 35 K C -0.233 176.354 176.600 -0.021 0.000 1.053 35 K CA -0.463 55.814 56.287 -0.018 0.000 0.940 35 K CB 1.233 33.724 32.500 -0.014 0.000 1.019 35 K HN 0.162 nan 8.250 nan 0.000 0.475 36 A N 3.042 125.847 122.820 -0.026 0.000 2.561 36 A HA -0.024 4.296 4.320 -0.000 0.000 0.234 36 A C 1.201 178.758 177.584 -0.046 0.000 1.055 36 A CA 0.102 52.118 52.037 -0.034 0.000 0.756 36 A CB 0.086 19.064 19.000 -0.037 0.000 0.986 36 A HN 0.866 nan 8.150 nan 0.000 0.505 37 T N 1.807 116.331 114.554 -0.050 0.000 2.622 37 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 37 T C 1.979 176.617 174.700 -0.103 0.000 1.047 37 T CA 1.816 63.880 62.100 -0.060 0.000 1.159 37 T CB -0.304 68.531 68.868 -0.054 0.000 0.863 37 T HN 0.809 nan 8.240 nan 0.000 0.422 38 K N 1.122 121.439 120.400 -0.139 0.000 2.052 38 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 38 K C 2.478 178.908 176.600 -0.284 0.000 1.053 38 K CA 1.775 57.904 56.287 -0.264 0.000 0.934 38 K CB -0.202 32.166 32.500 -0.220 0.000 0.717 38 K HN 0.179 nan 8.250 nan 0.000 0.450 39 R N 0.777 121.193 120.500 -0.140 0.000 2.094 39 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 39 R C 2.210 178.472 176.300 -0.062 0.000 1.137 39 R CA 2.260 58.315 56.100 -0.075 0.000 0.943 39 R CB -0.118 30.157 30.300 -0.042 0.000 0.850 39 R HN 0.222 nan 8.270 nan 0.000 0.433 40 K N -0.099 120.266 120.400 -0.057 0.000 2.009 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 40 K C 2.327 178.914 176.600 -0.022 0.000 1.049 40 K CA 1.737 58.007 56.287 -0.029 0.000 0.929 40 K CB -0.322 32.166 32.500 -0.020 0.000 0.714 40 K HN 0.179 nan 8.250 nan 0.000 0.440 41 R N 0.871 121.336 120.500 -0.059 0.000 2.112 41 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 41 R C 1.058 177.397 176.300 0.066 0.000 1.137 41 R CA 1.695 57.776 56.100 -0.032 0.000 0.944 41 R CB -0.285 29.946 30.300 -0.116 0.000 0.857 41 R HN 0.442 nan 8.270 nan 0.000 0.435 42 H N -0.572 118.476 119.070 -0.037 0.000 3.109 42 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 42 H C 0.643 175.879 175.328 -0.153 0.000 1.248 42 H CA -0.229 55.780 56.048 -0.065 0.000 1.204 42 H CB 0.157 29.878 29.762 -0.068 0.000 1.367 42 H HN 0.239 nan 8.280 nan 0.000 0.592 43 L N -1.615 119.619 121.223 0.018 0.000 3.481 43 L HA 0.084 4.424 4.340 -0.000 0.000 0.338 43 L C 1.947 178.934 176.870 0.195 0.000 1.039 43 L CA 0.043 54.851 54.840 -0.054 0.000 1.313 43 L CB 0.265 42.293 42.059 -0.052 0.000 2.046 43 L HN 0.118 nan 8.230 nan 0.000 0.609 44 R N 1.314 121.892 120.500 0.131 0.000 2.073 44 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 44 R C -1.416 174.960 176.300 0.127 0.000 1.134 44 R CA 0.552 56.722 56.100 0.115 0.000 0.952 44 R CB -1.719 28.623 30.300 0.071 0.000 0.850 44 R HN 0.253 nan 8.270 nan 0.000 0.433 45 P HA -0.012 nan 4.420 nan 0.000 0.267 45 P C -0.926 176.414 177.300 0.066 0.000 1.205 45 P CA 0.312 63.467 63.100 0.092 0.000 0.765 45 P CB 0.545 32.297 31.700 0.087 0.000 0.828 46 K N 2.163 122.552 120.400 -0.018 0.000 2.436 46 K HA 0.328 4.648 4.320 -0.000 0.000 0.282 46 K C 0.588 177.071 176.600 -0.194 0.000 1.044 46 K CA 0.133 56.342 56.287 -0.130 0.000 1.028 46 K CB 0.009 32.464 32.500 -0.075 0.000 0.919 46 K HN 0.535 nan 8.250 nan 0.000 0.474 47 A N 4.059 126.603 122.820 -0.459 0.000 2.281 47 A HA 0.600 4.920 4.320 -0.000 0.000 0.329 47 A C 0.229 177.602 177.584 -0.351 0.000 1.122 47 A CA -0.750 51.066 52.037 -0.370 0.000 0.850 47 A CB 0.658 19.397 19.000 -0.436 0.000 1.207 47 A HN 0.579 nan 8.150 nan 0.000 0.495 48 M N 0.742 120.258 119.600 -0.140 0.000 2.103 48 M HA 0.201 4.681 4.480 -0.000 0.000 0.291 48 M C 1.039 177.379 176.300 0.068 0.000 1.216 48 M CA -0.308 54.979 55.300 -0.022 0.000 1.132 48 M CB 0.379 32.990 32.600 0.018 0.000 1.396 48 M HN 0.812 nan 8.290 nan 0.000 0.479 49 V N 0.284 120.306 119.914 0.179 0.000 3.923 49 V HA 0.022 4.142 4.120 -0.000 0.000 0.292 49 V C 1.291 177.491 176.094 0.177 0.000 1.070 49 V CA 0.606 63.053 62.300 0.246 0.000 1.103 49 V CB -0.552 31.393 31.823 0.203 0.000 1.175 49 V HN 1.006 nan 8.190 nan 0.000 0.471 50 S N -1.480 114.300 115.700 0.133 0.000 2.436 50 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 50 S C 1.527 176.165 174.600 0.063 0.000 1.014 50 S CA 0.922 59.179 58.200 0.094 0.000 0.950 50 S CB -0.751 62.482 63.200 0.054 0.000 0.784 50 S HN 1.163 nan 8.310 nan 0.000 0.504 51 K N -0.181 120.253 120.400 0.056 0.000 3.529 51 K HA -0.189 4.131 4.320 -0.000 0.000 0.313 51 K C 0.957 177.572 176.600 0.025 0.000 1.316 51 K CA 1.055 57.368 56.287 0.043 0.000 0.988 51 K CB -1.605 30.921 32.500 0.043 0.000 1.252 51 K HN 0.617 nan 8.250 nan 0.000 0.438 52 G N -0.899 107.912 108.800 0.019 0.000 2.775 52 G HA2 0.037 3.997 3.960 -0.000 0.000 0.198 52 G HA3 0.037 3.997 3.960 -0.000 0.000 0.198 52 G C 0.314 175.209 174.900 -0.008 0.000 1.121 52 G CA 0.310 45.415 45.100 0.008 0.000 0.686 52 G HN 0.243 nan 8.290 nan 0.000 0.782 53 D N 1.157 121.548 120.400 -0.016 0.000 2.587 53 D HA 0.162 4.802 4.640 -0.000 0.000 0.233 53 D C 1.659 177.903 176.300 -0.094 0.000 1.213 53 D CA -0.370 53.603 54.000 -0.045 0.000 0.827 53 D CB 1.439 42.217 40.800 -0.036 0.000 1.006 53 D HN 0.061 nan 8.370 nan 0.000 0.490 54 L N 1.168 122.347 121.223 -0.073 0.000 2.093 54 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 54 L C 2.347 179.137 176.870 -0.134 0.000 1.085 54 L CA 1.470 56.248 54.840 -0.104 0.000 0.755 54 L CB -0.998 41.058 42.059 -0.005 0.000 0.904 54 L HN 0.149 nan 8.230 nan 0.000 0.435 55 G N -0.743 108.007 108.800 -0.083 0.000 2.469 55 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 55 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 55 G C 1.596 176.426 174.900 -0.117 0.000 1.136 55 G CA 1.121 46.174 45.100 -0.078 0.000 0.759 55 G HN 0.348 nan 8.290 nan 0.000 0.562 56 L N 0.232 121.372 121.223 -0.140 0.000 1.961 56 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 56 L C 3.173 179.896 176.870 -0.245 0.000 1.072 56 L CA 1.258 56.006 54.840 -0.154 0.000 0.749 56 L CB -0.858 41.121 42.059 -0.134 0.000 0.889 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 V N -0.069 119.587 119.914 -0.430 0.000 2.231 57 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 57 V C 1.827 177.579 176.094 -0.571 0.000 1.054 57 V CA 1.739 63.603 62.300 -0.728 0.000 1.015 57 V CB -0.717 30.262 31.823 -1.408 0.000 0.638 57 V HN 0.377 nan 8.190 nan 0.000 0.444 58 I N 0.452 120.752 120.570 -0.450 0.000 3.407 58 I HA 0.072 4.242 4.170 -0.000 0.000 0.308 58 I C 1.253 177.304 176.117 -0.109 0.000 1.151 58 I CA 0.780 61.981 61.300 -0.166 0.000 1.258 58 I CB -0.857 37.145 38.000 0.004 0.000 1.021 58 I HN 0.337 nan 8.210 nan 0.000 0.543 59 A N -0.932 121.803 122.820 -0.141 0.000 1.998 59 A HA 0.076 4.396 4.320 -0.000 0.000 0.180 59 A C 1.699 179.240 177.584 -0.071 0.000 1.858 59 A CA -0.043 51.940 52.037 -0.088 0.000 1.403 59 A CB -0.324 18.627 19.000 -0.082 0.000 1.550 59 A HN 0.464 nan 8.150 nan 0.000 0.385 60 C N 0.641 119.884 119.300 -0.095 0.000 2.448 60 C HA 0.271 4.731 4.460 -0.000 0.000 0.280 60 C C 0.813 175.802 174.990 -0.001 0.000 1.398 60 C CA 0.929 59.921 59.018 -0.042 0.000 1.774 60 C CB -1.423 26.293 27.740 -0.040 0.000 1.888 60 C HN 0.563 nan 8.230 nan 0.000 0.519 61 L N -2.757 118.458 121.223 -0.014 0.000 2.470 61 L HA 0.395 4.735 4.340 -0.000 0.000 0.253 61 L C -2.316 174.587 176.870 0.057 0.000 1.163 61 L CA -1.471 53.407 54.840 0.063 0.000 0.932 61 L CB 0.189 42.309 42.059 0.102 0.000 1.213 61 L HN -0.232 nan 8.230 nan 0.000 0.485 62 P HA -0.176 nan 4.420 nan 0.000 0.216 62 P C 0.101 177.277 177.300 -0.208 0.000 1.150 62 P CA 1.496 64.514 63.100 -0.136 0.000 0.843 62 P CB -0.057 31.503 31.700 -0.234 0.000 0.787 63 Y N -0.510 119.819 120.300 0.048 0.000 2.903 63 Y HA 0.417 4.967 4.550 -0.000 0.000 0.387 63 Y C 1.321 177.265 175.900 0.073 0.000 1.189 63 Y CA -1.060 57.070 58.100 0.050 0.000 1.856 63 Y CB -1.166 37.317 38.460 0.039 0.000 1.917 63 Y HN -0.056 nan 8.280 nan 0.000 0.448 64 A N 0.000 122.919 122.820 0.165 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.151 52.037 0.190 0.000 0.836 64 A CB 0.000 19.112 19.000 0.187 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486