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 1ctf_1_A DATA FIRST_RESID 53 DATA SEQUENCE EFDVILKAAG ANKVAVIKAV RGATGLGLKE AKDLVESAPA ALKEGVSKDD DATA SEQUENCE AEALKKALEE AGAEVEVK 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 53 E HA 0.000 nan 4.350 nan 0.000 0.291 53 E C 0.000 176.177 176.600 -0.705 0.000 1.382 53 E CA 0.000 56.166 56.400 -0.389 0.000 0.976 53 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 54 F N 0.618 120.568 119.950 -0.000 0.000 2.598 54 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 54 F C -0.043 175.757 175.800 -0.000 0.000 1.057 54 F CA -0.747 57.254 58.000 -0.000 0.000 0.957 54 F CB 1.431 40.431 39.000 -0.000 0.000 1.278 54 F HN 0.190 nan 8.300 nan 0.000 0.484 55 D N 0.690 121.202 120.400 0.187 0.000 2.350 55 D HA 0.555 5.196 4.640 0.001 0.000 0.245 55 D C -1.037 175.322 176.300 0.098 0.000 1.036 55 D CA -0.264 53.799 54.000 0.104 0.000 0.848 55 D CB 2.432 43.269 40.800 0.061 0.000 1.307 55 D HN 0.088 nan 8.370 nan 0.000 0.469 56 V N 2.493 122.445 119.914 0.064 0.000 2.409 56 V HA 0.442 4.562 4.120 0.001 0.000 0.291 56 V C -0.048 176.064 176.094 0.031 0.000 1.020 56 V CA -0.651 61.675 62.300 0.043 0.000 0.848 56 V CB 1.234 33.075 31.823 0.031 0.000 0.990 56 V HN 0.367 nan 8.190 nan 0.000 0.430 57 I N 5.389 125.974 120.570 0.026 0.000 2.433 57 I HA 0.399 4.570 4.170 0.001 0.000 0.292 57 I C -0.465 175.661 176.117 0.014 0.000 1.001 57 I CA -0.653 60.659 61.300 0.020 0.000 1.119 57 I CB 1.885 39.898 38.000 0.020 0.000 1.289 57 I HN 0.471 nan 8.210 nan 0.000 0.438 58 L N 7.630 128.859 121.223 0.011 0.000 2.295 58 L HA 0.346 4.687 4.340 0.001 0.000 0.288 58 L C 0.929 177.803 176.870 0.007 0.000 1.079 58 L CA 0.512 55.357 54.840 0.008 0.000 0.830 58 L CB 0.003 42.065 42.059 0.006 0.000 1.200 58 L HN 0.506 nan 8.230 nan 0.000 0.438 59 K N 4.078 124.482 120.400 0.006 0.000 2.137 59 K HA 0.397 4.718 4.320 0.001 0.000 0.202 59 K C 0.170 176.772 176.600 0.004 0.000 1.052 59 K CA 0.878 57.169 56.287 0.006 0.000 0.961 59 K CB 0.254 32.758 32.500 0.006 0.000 0.741 59 K HN 0.703 nan 8.250 nan 0.000 0.452 60 A N -0.918 121.904 122.820 0.004 0.000 2.594 60 A HA 0.616 4.936 4.320 0.001 0.000 0.296 60 A C -0.579 177.006 177.584 0.002 0.000 1.056 60 A CA -0.002 52.037 52.037 0.003 0.000 0.693 60 A CB 1.198 20.200 19.000 0.002 0.000 1.278 60 A HN 0.030 nan 8.150 nan 0.000 0.408 61 A N 0.595 123.416 122.820 0.002 0.000 2.287 61 A HA 0.585 4.906 4.320 0.001 0.000 0.214 61 A C 1.782 179.367 177.584 0.001 0.000 1.228 61 A CA 1.403 53.440 52.037 0.001 0.000 0.939 61 A CB -0.694 18.307 19.000 0.001 0.000 0.992 61 A HN 2.937 nan 8.150 nan 0.000 0.502 62 G N 0.137 108.938 108.800 0.001 0.000 2.651 62 G HA2 -0.129 3.832 3.960 0.001 0.000 0.315 62 G HA3 -0.129 3.832 3.960 0.001 0.000 0.315 62 G C 1.352 176.252 174.900 0.001 0.000 1.258 62 G CA 1.216 46.316 45.100 0.001 0.000 1.002 62 G HN 1.553 nan 8.290 nan 0.000 0.551 63 A N -0.157 122.663 122.820 0.000 0.000 2.235 63 A HA 0.225 4.546 4.320 0.001 0.000 0.208 63 A C 1.642 179.226 177.584 0.000 0.000 1.172 63 A CA 1.631 53.668 52.037 0.000 0.000 0.786 63 A CB -0.214 18.786 19.000 -0.000 0.000 0.804 63 A HN 0.527 nan 8.150 nan 0.000 0.479 64 N N -0.056 118.644 118.700 0.000 0.000 2.279 64 N HA 0.089 4.830 4.740 0.001 0.000 0.226 64 N C 0.755 176.265 175.510 0.000 0.000 1.126 64 N CA 0.051 53.101 53.050 -0.000 0.000 0.846 64 N CB 0.363 38.850 38.487 -0.000 0.000 1.050 64 N HN 0.493 nan 8.380 nan 0.000 0.502 65 K N 0.161 120.561 120.400 0.000 0.000 2.103 65 K HA -0.056 4.265 4.320 0.001 0.000 0.207 65 K C 1.622 178.222 176.600 0.001 0.000 1.048 65 K CA 0.897 57.184 56.287 0.001 0.000 0.930 65 K CB 0.102 32.603 32.500 0.001 0.000 0.716 65 K HN -0.030 nan 8.250 nan 0.000 0.444 66 V N 1.381 121.296 119.914 0.000 0.000 2.261 66 V HA -0.287 3.834 4.120 0.001 0.000 0.246 66 V C 2.393 178.488 176.094 0.000 0.000 1.047 66 V CA 2.126 64.426 62.300 0.000 0.000 1.015 66 V CB -0.706 31.117 31.823 0.000 0.000 0.642 66 V HN 0.379 nan 8.190 nan 0.000 0.446 67 A N -0.389 122.431 122.820 -0.000 0.000 1.877 67 A HA -0.171 4.150 4.320 0.001 0.000 0.216 67 A C 2.388 179.972 177.584 -0.000 0.000 1.186 67 A CA 2.187 54.224 52.037 -0.000 0.000 0.620 67 A CB -0.743 18.256 19.000 -0.001 0.000 0.822 67 A HN 0.332 nan 8.150 nan 0.000 0.443 68 V N 0.142 120.056 119.914 -0.000 0.000 2.358 68 V HA -0.255 3.866 4.120 0.001 0.000 0.246 68 V C 2.420 178.514 176.094 0.001 0.000 1.047 68 V CA 1.971 64.271 62.300 0.000 0.000 1.035 68 V CB -0.665 31.159 31.823 0.001 0.000 0.658 68 V HN 0.570 nan 8.190 nan 0.000 0.452 69 I N -0.122 120.448 120.570 0.001 0.000 2.208 69 I HA -0.291 3.880 4.170 0.001 0.000 0.245 69 I C 2.589 178.706 176.117 0.001 0.000 1.097 69 I CA 1.817 63.118 61.300 0.001 0.000 1.363 69 I CB -0.424 37.576 38.000 0.001 0.000 1.051 69 I HN 0.292 nan 8.210 nan 0.000 0.413 70 K N 1.350 121.750 120.400 0.001 0.000 2.009 70 K HA -0.229 4.092 4.320 0.001 0.000 0.210 70 K C 2.224 178.824 176.600 0.000 0.000 1.049 70 K CA 1.738 58.025 56.287 0.000 0.000 0.929 70 K CB -0.153 32.347 32.500 0.000 0.000 0.714 70 K HN 0.295 nan 8.250 nan 0.000 0.440 71 A N 0.732 123.552 122.820 0.000 0.000 1.877 71 A HA -0.112 4.209 4.320 0.001 0.000 0.216 71 A C 2.274 179.858 177.584 0.001 0.000 1.186 71 A CA 1.703 53.740 52.037 -0.000 0.000 0.620 71 A CB -0.693 18.306 19.000 -0.001 0.000 0.822 71 A HN 0.199 nan 8.150 nan 0.000 0.443 72 V N 0.115 120.030 119.914 0.001 0.000 2.407 72 V HA -0.266 3.855 4.120 0.001 0.000 0.248 72 V C 2.647 178.743 176.094 0.003 0.000 1.055 72 V CA 2.228 64.529 62.300 0.003 0.000 1.049 72 V CB -0.826 30.999 31.823 0.003 0.000 0.662 72 V HN 0.529 nan 8.190 nan 0.000 0.455 73 R N 0.087 120.588 120.500 0.002 0.000 2.092 73 R HA -0.067 4.274 4.340 0.001 0.000 0.231 73 R C 2.463 178.764 176.300 0.002 0.000 1.119 73 R CA 1.374 57.475 56.100 0.002 0.000 0.970 73 R CB -0.736 29.565 30.300 0.002 0.000 0.864 73 R HN 0.576 nan 8.270 nan 0.000 0.440 74 G N 0.586 109.387 108.800 0.002 0.000 2.422 74 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 74 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 74 G C 1.454 176.355 174.900 0.002 0.000 1.140 74 G CA 0.665 45.766 45.100 0.001 0.000 0.775 74 G HN 0.391 nan 8.290 nan 0.000 0.545 75 A N 0.173 122.995 122.820 0.002 0.000 2.021 75 A HA 0.196 4.517 4.320 0.001 0.000 0.216 75 A C 2.420 180.007 177.584 0.005 0.000 1.163 75 A CA 2.248 54.287 52.037 0.003 0.000 0.676 75 A CB -0.267 18.735 19.000 0.003 0.000 0.818 75 A HN 0.506 nan 8.150 nan 0.000 0.453 76 T N -6.467 108.090 114.554 0.005 0.000 2.955 76 T HA 0.417 4.768 4.350 0.001 0.000 0.251 76 T C 1.422 176.124 174.700 0.005 0.000 1.002 76 T CA 1.179 63.283 62.100 0.005 0.000 0.970 76 T CB 0.298 69.169 68.868 0.006 0.000 1.091 76 T HN 1.652 nan 8.240 nan 0.000 0.495 77 G N 1.637 110.439 108.800 0.004 0.000 2.157 77 G HA2 -0.197 3.764 3.960 0.001 0.000 0.248 77 G HA3 -0.197 3.764 3.960 0.001 0.000 0.248 77 G C -0.004 174.898 174.900 0.003 0.000 0.979 77 G CA 0.200 45.302 45.100 0.003 0.000 0.650 77 G HN 0.667 nan 8.290 nan 0.000 0.529 78 L N 0.891 122.116 121.223 0.003 0.000 2.483 78 L HA 0.455 4.796 4.340 0.001 0.000 0.275 78 L C 1.711 178.583 176.870 0.002 0.000 1.220 78 L CA 0.328 55.170 54.840 0.003 0.000 0.833 78 L CB 0.337 42.398 42.059 0.003 0.000 1.102 78 L HN 0.273 nan 8.230 nan 0.000 0.490 79 G N 1.000 109.801 108.800 0.002 0.000 2.634 79 G HA2 0.196 4.157 3.960 0.001 0.000 0.255 79 G HA3 0.196 4.157 3.960 0.001 0.000 0.255 79 G C 0.592 175.493 174.900 0.002 0.000 1.205 79 G CA -0.591 44.510 45.100 0.002 0.000 0.884 79 G HN 0.619 nan 8.290 nan 0.000 0.549 80 L N 0.425 121.649 121.223 0.002 0.000 2.017 80 L HA -0.058 4.283 4.340 0.001 0.000 0.208 80 L C 2.843 179.714 176.870 0.002 0.000 1.073 80 L CA 2.718 57.559 54.840 0.001 0.000 0.745 80 L CB -0.588 41.472 42.059 0.001 0.000 0.894 80 L HN 0.791 nan 8.230 nan 0.000 0.432 81 K N -0.674 119.727 120.400 0.001 0.000 2.063 81 K HA -0.238 4.083 4.320 0.001 0.000 0.208 81 K C 1.775 178.376 176.600 0.002 0.000 1.048 81 K CA 1.969 58.257 56.287 0.002 0.000 0.928 81 K CB -0.186 32.315 32.500 0.001 0.000 0.713 81 K HN 0.367 nan 8.250 nan 0.000 0.442 82 E N 0.769 120.970 120.200 0.002 0.000 2.047 82 E HA -0.107 4.244 4.350 0.001 0.000 0.191 82 E C 2.035 178.637 176.600 0.003 0.000 0.987 82 E CA 1.492 57.893 56.400 0.002 0.000 0.799 82 E CB -0.374 29.327 29.700 0.002 0.000 0.752 82 E HN 0.490 nan 8.360 nan 0.000 0.449 83 A N 1.102 123.924 122.820 0.002 0.000 1.898 83 A HA -0.223 4.098 4.320 0.001 0.000 0.216 83 A C 2.104 179.690 177.584 0.002 0.000 1.181 83 A CA 1.806 53.844 52.037 0.003 0.000 0.620 83 A CB -0.455 18.547 19.000 0.002 0.000 0.819 83 A HN 0.158 nan 8.150 nan 0.000 0.442 84 K N -0.388 120.013 120.400 0.002 0.000 2.057 84 K HA -0.194 4.127 4.320 0.001 0.000 0.207 84 K C 1.264 177.865 176.600 0.002 0.000 1.049 84 K CA 1.733 58.021 56.287 0.002 0.000 0.931 84 K CB -0.188 32.313 32.500 0.002 0.000 0.714 84 K HN 0.371 nan 8.250 nan 0.000 0.440 85 D N 0.945 121.346 120.400 0.002 0.000 2.144 85 D HA -0.174 4.467 4.640 0.001 0.000 0.200 85 D C 1.907 178.209 176.300 0.003 0.000 0.978 85 D CA 0.769 54.770 54.000 0.002 0.000 0.833 85 D CB -0.085 40.716 40.800 0.002 0.000 0.961 85 D HN 0.251 nan 8.370 nan 0.000 0.470 86 L N 0.495 121.719 121.223 0.003 0.000 2.056 86 L HA -0.133 4.208 4.340 0.001 0.000 0.207 86 L C 2.217 179.089 176.870 0.003 0.000 1.078 86 L CA 0.780 55.622 54.840 0.004 0.000 0.749 86 L CB 0.037 42.099 42.059 0.004 0.000 0.901 86 L HN -0.122 nan 8.230 nan 0.000 0.433 87 V N 0.015 119.931 119.914 0.003 0.000 2.427 87 V HA -0.246 3.875 4.120 0.001 0.000 0.248 87 V C 2.139 178.234 176.094 0.003 0.000 1.051 87 V CA 1.812 64.114 62.300 0.003 0.000 1.048 87 V CB -0.504 31.320 31.823 0.002 0.000 0.666 87 V HN 0.495 nan 8.190 nan 0.000 0.456 88 E N -0.033 120.169 120.200 0.002 0.000 2.418 88 E HA -0.058 4.293 4.350 0.001 0.000 0.197 88 E C 1.701 178.303 176.600 0.002 0.000 1.026 88 E CA 0.837 57.239 56.400 0.002 0.000 0.862 88 E CB -0.009 29.692 29.700 0.002 0.000 0.799 88 E HN 0.466 nan 8.360 nan 0.000 0.518 89 S N 0.539 116.240 115.700 0.003 0.000 2.572 89 S HA 0.259 4.730 4.470 0.001 0.000 0.228 89 S C 0.399 175.001 174.600 0.003 0.000 0.963 89 S CA -0.364 57.838 58.200 0.003 0.000 0.939 89 S CB 0.583 63.785 63.200 0.003 0.000 0.804 89 S HN 0.259 nan 8.310 nan 0.000 0.480 90 A N 3.897 126.719 122.820 0.004 0.000 2.483 90 A HA 0.396 4.717 4.320 0.001 0.000 0.238 90 A C -1.753 175.833 177.584 0.004 0.000 1.070 90 A CA -0.927 51.112 52.037 0.004 0.000 0.770 90 A CB -0.376 18.627 19.000 0.004 0.000 1.008 90 A HN 0.230 nan 8.150 nan 0.000 0.497 91 P HA 0.420 nan 4.420 nan 0.000 0.271 91 P C -0.678 176.626 177.300 0.006 0.000 1.216 91 P CA 0.230 63.334 63.100 0.006 0.000 0.776 91 P CB 1.124 32.828 31.700 0.006 0.000 0.881 92 A N 2.238 125.063 122.820 0.007 0.000 2.488 92 A HA 0.624 4.945 4.320 0.001 0.000 0.298 92 A C -0.590 177.000 177.584 0.010 0.000 1.044 92 A CA -0.731 51.311 52.037 0.008 0.000 0.693 92 A CB 1.505 20.509 19.000 0.007 0.000 1.272 92 A HN 0.558 nan 8.150 nan 0.000 0.402 93 A N 1.639 124.466 122.820 0.011 0.000 2.376 93 A HA 0.471 4.792 4.320 0.001 0.000 0.298 93 A C 0.798 178.390 177.584 0.014 0.000 1.271 93 A CA -0.172 51.874 52.037 0.015 0.000 0.926 93 A CB -0.221 18.788 19.000 0.015 0.000 1.141 93 A HN 1.731 nan 8.150 nan 0.000 0.539 94 L N 2.332 123.564 121.223 0.015 0.000 2.127 94 L HA 0.293 4.634 4.340 0.001 0.000 0.203 94 L C 0.720 177.600 176.870 0.016 0.000 1.080 94 L CA 1.753 56.601 54.840 0.014 0.000 0.768 94 L CB -0.234 41.832 42.059 0.012 0.000 0.924 94 L HN 0.593 nan 8.230 nan 0.000 0.444 95 K N 0.329 120.742 120.400 0.022 0.000 2.507 95 K HA 0.424 4.745 4.320 0.001 0.000 0.251 95 K C -1.144 175.476 176.600 0.034 0.000 0.943 95 K CA -0.392 55.910 56.287 0.026 0.000 0.794 95 K CB 1.707 34.223 32.500 0.027 0.000 1.188 95 K HN 0.073 nan 8.250 nan 0.000 0.428 96 E N 0.460 120.677 120.200 0.029 0.000 2.288 96 E HA 0.388 4.739 4.350 0.001 0.000 0.268 96 E C -0.120 176.496 176.600 0.027 0.000 0.885 96 E CA -0.754 55.664 56.400 0.030 0.000 0.767 96 E CB 1.868 31.577 29.700 0.015 0.000 1.220 96 E HN 0.795 nan 8.360 nan 0.000 0.427 97 G N 0.829 109.644 108.800 0.025 0.000 2.198 97 G HA2 -0.241 3.720 3.960 0.001 0.000 0.257 97 G HA3 -0.241 3.720 3.960 0.001 0.000 0.257 97 G C 0.184 175.110 174.900 0.044 0.000 1.042 97 G CA 0.437 45.545 45.100 0.015 0.000 0.791 97 G HN 0.440 nan 8.290 nan 0.000 0.502 98 V N -1.766 118.203 119.914 0.091 0.000 2.837 98 V HA 0.925 5.046 4.120 0.001 0.000 0.310 98 V C 0.969 177.187 176.094 0.208 0.000 1.059 98 V CA -0.115 62.252 62.300 0.111 0.000 1.004 98 V CB 1.527 33.403 31.823 0.087 0.000 1.045 98 V HN 1.428 nan 8.190 nan 0.000 0.465 99 S N 1.439 117.238 115.700 0.165 0.000 2.608 99 S HA 0.239 4.710 4.470 0.001 0.000 0.261 99 S C 0.966 175.703 174.600 0.227 0.000 1.314 99 S CA 0.348 58.678 58.200 0.217 0.000 0.992 99 S CB 0.720 63.986 63.200 0.110 0.000 0.935 99 S HN 0.931 nan 8.310 nan 0.000 0.564 100 K N 0.415 120.928 120.400 0.189 0.000 2.032 100 K HA -0.170 4.151 4.320 0.001 0.000 0.209 100 K C 1.298 177.780 176.600 -0.197 0.000 1.048 100 K CA 2.119 58.232 56.287 -0.289 0.000 0.927 100 K CB -0.337 32.011 32.500 -0.253 0.000 0.712 100 K HN 0.675 nan 8.250 nan 0.000 0.441 101 D N 0.594 120.951 120.400 -0.072 0.000 2.144 101 D HA -0.131 4.510 4.640 0.001 0.000 0.200 101 D C 1.448 177.721 176.300 -0.046 0.000 0.978 101 D CA 1.039 55.004 54.000 -0.059 0.000 0.833 101 D CB -0.229 40.554 40.800 -0.027 0.000 0.961 101 D HN 0.253 nan 8.370 nan 0.000 0.470 102 D N 0.665 121.054 120.400 -0.018 0.000 2.117 102 D HA -0.045 4.596 4.640 0.001 0.000 0.198 102 D C 2.062 178.352 176.300 -0.017 0.000 0.982 102 D CA 1.113 55.111 54.000 -0.004 0.000 0.828 102 D CB -0.253 40.559 40.800 0.021 0.000 0.967 102 D HN 0.114 nan 8.370 nan 0.000 0.464 103 A N 1.066 123.865 122.820 -0.034 0.000 1.898 103 A HA -0.157 4.164 4.320 0.001 0.000 0.216 103 A C 2.031 179.566 177.584 -0.081 0.000 1.181 103 A CA 1.222 53.229 52.037 -0.049 0.000 0.620 103 A CB -0.251 18.704 19.000 -0.074 0.000 0.819 103 A HN -0.000 nan 8.150 nan 0.000 0.442 104 E N 0.048 120.176 120.200 -0.120 0.000 2.072 104 E HA -0.067 4.284 4.350 0.001 0.000 0.191 104 E C 2.324 178.888 176.600 -0.060 0.000 0.985 104 E CA 1.240 57.579 56.400 -0.102 0.000 0.801 104 E CB -0.690 28.938 29.700 -0.121 0.000 0.750 104 E HN 0.553 nan 8.360 nan 0.000 0.452 105 A N 1.075 123.867 122.820 -0.046 0.000 1.898 105 A HA -0.137 4.184 4.320 0.001 0.000 0.216 105 A C 2.220 179.791 177.584 -0.021 0.000 1.181 105 A CA 1.152 53.172 52.037 -0.029 0.000 0.620 105 A CB -0.532 18.456 19.000 -0.021 0.000 0.819 105 A HN 0.238 nan 8.150 nan 0.000 0.442 106 L N 0.069 121.281 121.223 -0.018 0.000 2.056 106 L HA -0.098 4.243 4.340 0.001 0.000 0.207 106 L C 2.276 179.138 176.870 -0.012 0.000 1.078 106 L CA 2.505 57.339 54.840 -0.010 0.000 0.749 106 L CB -0.647 41.410 42.059 -0.003 0.000 0.901 106 L HN 0.482 nan 8.230 nan 0.000 0.433 107 K N -0.407 119.981 120.400 -0.020 0.000 2.009 107 K HA -0.243 4.078 4.320 0.001 0.000 0.210 107 K C 2.172 178.762 176.600 -0.018 0.000 1.049 107 K CA 1.863 58.138 56.287 -0.020 0.000 0.929 107 K CB -0.101 32.380 32.500 -0.031 0.000 0.714 107 K HN 0.296 nan 8.250 nan 0.000 0.440 108 K N -0.122 120.265 120.400 -0.022 0.000 2.057 108 K HA -0.126 4.195 4.320 0.001 0.000 0.207 108 K C 2.193 178.785 176.600 -0.013 0.000 1.049 108 K CA 1.204 57.480 56.287 -0.018 0.000 0.931 108 K CB -0.157 32.330 32.500 -0.021 0.000 0.714 108 K HN 0.248 nan 8.250 nan 0.000 0.440 109 A N 1.444 124.257 122.820 -0.012 0.000 1.877 109 A HA -0.138 4.183 4.320 0.001 0.000 0.216 109 A C 2.126 179.706 177.584 -0.006 0.000 1.186 109 A CA 1.291 53.323 52.037 -0.008 0.000 0.620 109 A CB -0.603 18.393 19.000 -0.006 0.000 0.822 109 A HN 0.157 nan 8.150 nan 0.000 0.443 110 L N -0.941 120.279 121.223 -0.006 0.000 2.109 110 L HA -0.161 4.180 4.340 0.001 0.000 0.207 110 L C 2.578 179.446 176.870 -0.004 0.000 1.086 110 L CA 1.376 56.214 54.840 -0.004 0.000 0.760 110 L CB -0.576 41.481 42.059 -0.002 0.000 0.910 110 L HN 0.462 nan 8.230 nan 0.000 0.437 111 E N 0.277 120.473 120.200 -0.006 0.000 2.058 111 E HA -0.253 4.098 4.350 0.001 0.000 0.194 111 E C 2.057 178.653 176.600 -0.006 0.000 0.997 111 E CA 1.386 57.782 56.400 -0.006 0.000 0.801 111 E CB -0.042 29.652 29.700 -0.009 0.000 0.746 111 E HN 0.505 nan 8.360 nan 0.000 0.450 112 E N 0.228 120.424 120.200 -0.006 0.000 2.153 112 E HA -0.150 4.201 4.350 0.001 0.000 0.194 112 E C 1.873 178.471 176.600 -0.004 0.000 0.988 112 E CA 0.795 57.192 56.400 -0.005 0.000 0.811 112 E CB -0.033 29.663 29.700 -0.006 0.000 0.746 112 E HN 0.217 nan 8.360 nan 0.000 0.466 113 A N 0.086 122.904 122.820 -0.004 0.000 2.119 113 A HA 0.163 4.483 4.320 0.001 0.000 0.216 113 A C 1.745 179.328 177.584 -0.002 0.000 1.152 113 A CA 1.064 53.100 52.037 -0.002 0.000 0.708 113 A CB -0.082 18.916 19.000 -0.002 0.000 0.805 113 A HN 0.348 nan 8.150 nan 0.000 0.460 114 G N -2.692 106.107 108.800 -0.002 0.000 2.148 114 G HA2 0.258 4.219 3.960 0.001 0.000 0.157 114 G HA3 0.258 4.219 3.960 0.001 0.000 0.157 114 G C 0.177 175.076 174.900 -0.001 0.000 1.012 114 G CA 0.081 45.180 45.100 -0.002 0.000 0.677 114 G HN 1.389 nan 8.290 nan 0.000 0.506 115 A N -0.153 122.666 122.820 -0.001 0.000 2.282 115 A HA 0.776 5.097 4.320 0.001 0.000 0.319 115 A C 0.267 177.851 177.584 -0.001 0.000 1.121 115 A CA -0.081 51.956 52.037 -0.001 0.000 0.836 115 A CB 0.879 19.879 19.000 0.000 0.000 1.146 115 A HN 0.473 nan 8.150 nan 0.000 0.494 116 E N 1.179 121.380 120.200 0.000 0.000 2.130 116 E HA 0.493 4.844 4.350 0.001 0.000 0.284 116 E C -1.251 175.350 176.600 0.002 0.000 1.018 116 E CA -0.205 56.195 56.400 0.001 0.000 0.817 116 E CB 0.637 30.338 29.700 0.001 0.000 1.078 116 E HN 0.386 nan 8.360 nan 0.000 0.396 117 V N 3.780 123.694 119.914 0.001 0.000 2.914 117 V HA 0.431 4.552 4.120 0.001 0.000 0.314 117 V C -0.461 175.635 176.094 0.004 0.000 1.084 117 V CA -0.863 61.438 62.300 0.003 0.000 0.963 117 V CB 1.982 33.805 31.823 -0.001 0.000 1.025 117 V HN 0.761 nan 8.190 nan 0.000 0.432 118 E N 1.507 121.713 120.200 0.009 0.000 2.293 118 E HA 0.723 5.074 4.350 0.001 0.000 0.270 118 E C -2.103 174.510 176.600 0.022 0.000 0.879 118 E CA -0.534 55.874 56.400 0.013 0.000 0.756 118 E CB 2.486 32.196 29.700 0.017 0.000 1.208 118 E HN 0.410 nan 8.360 nan 0.000 0.428 119 V N 3.971 123.900 119.914 0.025 0.000 2.448 119 V HA 0.488 4.609 4.120 0.001 0.000 0.295 119 V C -0.231 175.918 176.094 0.091 0.000 1.025 119 V CA -0.533 61.794 62.300 0.045 0.000 0.859 119 V CB 1.592 33.408 31.823 -0.012 0.000 0.988 119 V HN 0.693 nan 8.190 nan 0.000 0.431 120 K N 0.000 120.486 120.400 0.144 0.000 0.000 120 K HA 0.000 4.321 4.320 0.001 0.000 0.000 120 K CA 0.000 56.373 56.287 0.144 0.000 0.000 120 K CB 0.000 32.546 32.500 0.077 0.000 0.000 120 K HN 0.000 nan 8.250 nan 0.000 0.000