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 1svt_1_R DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.776 121.469 118.700 -0.011 0.000 2.530 2 N HA 0.546 5.286 4.740 0.000 0.000 0.273 2 N C -0.594 174.907 175.510 -0.015 0.000 1.173 2 N CA -0.381 52.662 53.050 -0.012 0.000 0.967 2 N CB 1.096 39.577 38.487 -0.010 0.000 1.109 2 N HN 0.629 nan 8.380 nan 0.000 0.453 3 I N -0.495 120.063 120.570 -0.019 0.000 3.269 3 I HA 0.353 4.523 4.170 0.000 0.000 0.287 3 I C 0.695 176.797 176.117 -0.024 0.000 1.152 3 I CA -0.499 60.787 61.300 -0.024 0.000 1.263 3 I CB -0.196 37.786 38.000 -0.029 0.000 1.439 3 I HN 0.731 nan 8.210 nan 0.000 0.637 4 R N 1.939 122.421 120.500 -0.030 0.000 2.810 4 R HA 0.477 4.817 4.340 0.000 0.000 0.280 4 R C -2.896 173.377 176.300 -0.044 0.000 1.517 4 R CA -1.230 54.851 56.100 -0.031 0.000 1.063 4 R CB 0.631 30.916 30.300 -0.025 0.000 1.275 4 R HN 0.646 nan 8.270 nan 0.000 0.464 5 P HA 0.068 nan 4.420 nan 0.000 0.271 5 P C -0.754 176.496 177.300 -0.084 0.000 1.218 5 P CA -0.460 62.601 63.100 -0.064 0.000 0.780 5 P CB 0.893 32.563 31.700 -0.050 0.000 0.901 6 L N 5.341 126.475 121.223 -0.149 0.000 2.353 6 L HA 0.183 4.523 4.340 0.000 0.000 0.269 6 L C -0.215 176.380 176.870 -0.458 0.000 1.085 6 L CA -0.227 54.440 54.840 -0.288 0.000 0.938 6 L CB -1.828 40.028 42.059 -0.339 0.000 1.312 6 L HN 0.778 nan 8.230 nan 0.000 0.429 7 H N 1.538 120.601 119.070 -0.012 0.000 2.902 7 H HA -0.257 4.299 4.556 0.000 0.000 0.256 7 H C 0.643 175.964 175.328 -0.011 0.000 0.685 7 H CA 0.957 56.999 56.048 -0.010 0.000 0.809 7 H CB -1.020 28.738 29.762 -0.007 0.000 1.375 7 H HN 0.835 nan 8.280 nan 0.000 0.265 8 D N -0.456 120.034 120.400 0.149 0.000 2.439 8 D HA -0.234 4.406 4.640 0.000 0.000 0.172 8 D C -0.329 175.991 176.300 0.034 0.000 1.026 8 D CA 1.694 55.751 54.000 0.096 0.000 1.043 8 D CB -0.356 40.534 40.800 0.149 0.000 1.098 8 D HN 0.875 nan 8.370 nan 0.000 0.467 9 R N 0.275 120.775 120.500 0.001 0.000 2.404 9 R HA 0.617 4.957 4.340 0.000 0.000 0.291 9 R C -0.286 175.993 176.300 -0.035 0.000 1.025 9 R CA -0.548 55.531 56.100 -0.036 0.000 0.991 9 R CB 1.684 31.942 30.300 -0.070 0.000 1.053 9 R HN 0.070 nan 8.270 nan 0.000 0.479 10 V N 4.246 124.130 119.914 -0.050 0.000 2.628 10 V HA 0.495 4.615 4.120 0.000 0.000 0.306 10 V C 0.326 176.374 176.094 -0.077 0.000 1.045 10 V CA -0.855 61.413 62.300 -0.052 0.000 0.905 10 V CB 2.128 33.923 31.823 -0.047 0.000 0.997 10 V HN 0.566 nan 8.190 nan 0.000 0.436 11 I N 4.919 125.451 120.570 -0.063 0.000 2.330 11 I HA 0.605 4.775 4.170 0.000 0.000 0.289 11 I C -0.313 175.766 176.117 -0.063 0.000 1.001 11 I CA -0.705 60.553 61.300 -0.071 0.000 1.193 11 I CB 1.625 39.593 38.000 -0.054 0.000 1.345 11 I HN 0.533 nan 8.210 nan 0.000 0.461 12 V N 3.296 123.156 119.914 -0.089 0.000 2.914 12 V HA 0.677 4.797 4.120 0.000 0.000 0.314 12 V C -0.742 175.329 176.094 -0.038 0.000 1.084 12 V CA -0.934 61.331 62.300 -0.058 0.000 0.963 12 V CB 1.978 33.754 31.823 -0.079 0.000 1.025 12 V HN 0.807 nan 8.190 nan 0.000 0.432 13 K N 2.426 122.833 120.400 0.012 0.000 2.274 13 K HA 0.621 4.941 4.320 0.000 0.000 0.262 13 K C -0.174 176.475 176.600 0.081 0.000 0.961 13 K CA -0.760 55.544 56.287 0.029 0.000 0.833 13 K CB 2.422 34.933 32.500 0.018 0.000 1.102 13 K HN 0.813 nan 8.250 nan 0.000 0.436 14 R N 2.256 122.817 120.500 0.102 0.000 2.861 14 R HA 0.001 4.341 4.340 0.000 0.000 0.268 14 R C -0.026 176.324 176.300 0.085 0.000 1.027 14 R CA 0.589 56.776 56.100 0.146 0.000 1.163 14 R CB 0.612 30.994 30.300 0.136 0.000 1.060 14 R HN 0.724 nan 8.270 nan 0.000 0.483 15 K N 0.993 121.433 120.400 0.066 0.000 3.336 15 K HA 0.166 4.486 4.320 0.000 0.000 0.252 15 K C -0.371 176.241 176.600 0.021 0.000 1.031 15 K CA -0.552 55.755 56.287 0.033 0.000 1.690 15 K CB 0.112 32.622 32.500 0.017 0.000 2.591 15 K HN 0.482 nan 8.250 nan 0.000 0.798 16 E N 2.060 122.264 120.200 0.008 0.000 2.200 16 E HA 0.128 4.478 4.350 0.000 0.000 0.283 16 E C -0.758 175.841 176.600 -0.001 0.000 1.015 16 E CA -0.306 56.097 56.400 0.004 0.000 0.819 16 E CB 1.476 31.176 29.700 0.001 0.000 1.081 16 E HN 0.137 nan 8.360 nan 0.000 0.397 17 V N 4.435 124.351 119.914 0.003 0.000 2.399 17 V HA -0.105 4.015 4.120 0.000 0.000 0.245 17 V C 0.500 176.591 176.094 -0.004 0.000 1.089 17 V CA 0.595 62.896 62.300 0.001 0.000 1.196 17 V CB -1.708 30.118 31.823 0.006 0.000 1.221 17 V HN 0.751 nan 8.190 nan 0.000 0.482 18 E N 1.946 122.140 120.200 -0.010 0.000 2.369 18 E HA -0.174 4.176 4.350 0.000 0.000 0.165 18 E C 0.409 177.003 176.600 -0.009 0.000 1.622 18 E CA 0.370 56.763 56.400 -0.012 0.000 0.660 18 E CB -0.806 28.888 29.700 -0.010 0.000 1.085 18 E HN 0.791 nan 8.360 nan 0.000 0.346 19 T N 2.662 117.210 114.554 -0.010 0.000 2.609 19 T HA -0.086 4.264 4.350 0.000 0.000 0.257 19 T C 0.491 175.187 174.700 -0.006 0.000 1.032 19 T CA 0.300 62.396 62.100 -0.007 0.000 1.244 19 T CB 0.094 68.957 68.868 -0.007 0.000 1.003 19 T HN 0.138 nan 8.240 nan 0.000 0.507 20 K N 3.499 123.897 120.400 -0.004 0.000 2.046 20 K HA 0.084 4.404 4.320 0.000 0.000 0.248 20 K C 1.012 177.609 176.600 -0.004 0.000 1.123 20 K CA 0.166 56.451 56.287 -0.004 0.000 1.145 20 K CB -0.291 32.208 32.500 -0.003 0.000 1.028 20 K HN 0.745 nan 8.250 nan 0.000 0.354 21 S N -0.206 115.491 115.700 -0.005 0.000 2.436 21 S HA 0.098 4.568 4.470 0.000 0.000 0.207 21 S C 0.348 174.944 174.600 -0.006 0.000 0.847 21 S CA -0.260 57.937 58.200 -0.005 0.000 1.623 21 S CB -0.350 62.847 63.200 -0.005 0.000 1.267 21 S HN 0.403 nan 8.310 nan 0.000 0.591 22 A N 1.422 124.238 122.820 -0.007 0.000 2.591 22 A HA 0.498 4.818 4.320 0.000 0.000 0.244 22 A C 1.716 179.296 177.584 -0.007 0.000 1.031 22 A CA 1.249 53.281 52.037 -0.008 0.000 0.767 22 A CB -1.081 17.913 19.000 -0.010 0.000 0.942 22 A HN 2.117 nan 8.150 nan 0.000 0.514 23 G N 1.375 110.171 108.800 -0.007 0.000 2.490 23 G HA2 0.185 4.145 3.960 0.000 0.000 0.214 23 G HA3 0.185 4.145 3.960 0.000 0.000 0.214 23 G C 1.359 176.255 174.900 -0.005 0.000 1.151 23 G CA 0.966 46.062 45.100 -0.006 0.000 0.684 23 G HN 2.745 nan 8.290 nan 0.000 0.518 24 G N -0.372 108.425 108.800 -0.005 0.000 1.960 24 G HA2 0.205 4.165 3.960 0.000 0.000 0.066 24 G HA3 0.205 4.165 3.960 0.000 0.000 0.066 24 G C 0.915 175.813 174.900 -0.004 0.000 0.709 24 G CA 0.394 45.492 45.100 -0.004 0.000 1.109 24 G HN 0.838 nan 8.290 nan 0.000 0.343 25 I N 1.658 122.226 120.570 -0.003 0.000 2.876 25 I HA 0.134 4.304 4.170 0.000 0.000 0.264 25 I C 0.822 176.937 176.117 -0.003 0.000 1.204 25 I CA 0.427 61.725 61.300 -0.003 0.000 1.485 25 I CB 0.218 38.217 38.000 -0.002 0.000 1.103 25 I HN -0.014 nan 8.210 nan 0.000 0.446 26 V N 3.159 123.071 119.914 -0.003 0.000 2.508 26 V HA 0.023 4.143 4.120 0.000 0.000 0.281 26 V C 0.230 176.322 176.094 -0.003 0.000 1.041 26 V CA -0.171 62.127 62.300 -0.003 0.000 1.016 26 V CB 1.348 33.169 31.823 -0.003 0.000 0.984 26 V HN 0.185 nan 8.190 nan 0.000 0.478 27 L N 5.733 126.954 121.223 -0.003 0.000 2.401 27 L HA 0.226 4.566 4.340 0.000 0.000 0.283 27 L C 0.952 177.820 176.870 -0.003 0.000 1.151 27 L CA 0.048 54.887 54.840 -0.003 0.000 0.942 27 L CB 0.813 42.870 42.059 -0.002 0.000 1.283 27 L HN 0.808 nan 8.230 nan 0.000 0.442 28 T N 3.955 118.506 114.554 -0.003 0.000 2.751 28 T HA 0.176 4.526 4.350 0.000 0.000 0.279 28 T C 0.854 175.553 174.700 -0.003 0.000 0.941 28 T CA -0.063 62.035 62.100 -0.003 0.000 1.192 28 T CB -0.111 68.755 68.868 -0.005 0.000 0.883 28 T HN 0.750 nan 8.240 nan 0.000 0.534 29 G N 4.070 112.869 108.800 -0.002 0.000 2.491 29 G HA2 0.205 4.165 3.960 0.000 0.000 0.238 29 G HA3 0.205 4.165 3.960 0.000 0.000 0.238 29 G C 0.279 175.179 174.900 -0.001 0.000 1.277 29 G CA -0.623 44.476 45.100 -0.001 0.000 0.851 29 G HN 0.796 nan 8.290 nan 0.000 0.573 30 S N 0.470 116.170 115.700 -0.001 0.000 2.752 30 S HA 0.215 4.685 4.470 0.000 0.000 0.329 30 S C 1.233 175.833 174.600 -0.000 0.000 1.204 30 S CA 0.192 58.392 58.200 -0.000 0.000 1.252 30 S CB -0.217 62.984 63.200 0.001 0.000 1.053 30 S HN 0.977 nan 8.310 nan 0.000 0.533 31 A N 4.573 127.393 122.820 -0.001 0.000 2.532 31 A HA 0.636 4.956 4.320 0.000 0.000 0.273 31 A C 0.863 178.447 177.584 0.000 0.000 1.342 31 A CA 0.193 52.229 52.037 -0.001 0.000 0.929 31 A CB -0.880 18.119 19.000 -0.002 0.000 1.051 31 A HN 1.932 nan 8.150 nan 0.000 0.521 32 A N -1.357 121.463 122.820 0.001 0.000 1.977 32 A HA 0.346 4.666 4.320 0.000 0.000 0.256 32 A C 0.328 177.914 177.584 0.002 0.000 1.365 32 A CA 0.966 53.005 52.037 0.003 0.000 0.721 32 A CB -1.673 17.330 19.000 0.004 0.000 1.192 32 A HN 2.469 nan 8.150 nan 0.000 0.289 33 A N 0.558 123.379 122.820 0.002 0.000 2.586 33 A HA 0.865 5.185 4.320 0.000 0.000 0.291 33 A C -0.575 177.009 177.584 0.001 0.000 1.062 33 A CA 0.054 52.091 52.037 -0.000 0.000 0.666 33 A CB 0.909 19.905 19.000 -0.005 0.000 1.281 33 A HN 1.347 nan 8.150 nan 0.000 0.421 34 K N -0.289 120.111 120.400 -0.001 0.000 2.279 34 K HA 0.791 5.111 4.320 0.000 0.000 0.238 34 K C -0.136 176.453 176.600 -0.019 0.000 1.084 34 K CA -0.244 56.044 56.287 0.001 0.000 0.885 34 K CB 1.910 34.422 32.500 0.019 0.000 1.319 34 K HN 0.810 nan 8.250 nan 0.000 0.494 35 S N -0.837 114.852 115.700 -0.018 0.000 2.489 35 S HA 0.266 4.736 4.470 0.000 0.000 0.291 35 S C 0.424 174.940 174.600 -0.141 0.000 1.151 35 S CA -0.238 57.927 58.200 -0.057 0.000 1.082 35 S CB 0.634 63.818 63.200 -0.027 0.000 1.019 35 S HN 0.652 nan 8.310 nan 0.000 0.492 36 T N 2.020 116.419 114.554 -0.257 0.000 3.022 36 T HA 0.348 4.698 4.350 0.000 0.000 0.250 36 T C 0.603 174.821 174.700 -0.805 0.000 1.060 36 T CA -0.153 61.602 62.100 -0.575 0.000 1.013 36 T CB 0.035 68.666 68.868 -0.395 0.000 0.982 36 T HN 0.416 nan 8.240 nan 0.000 0.508 37 R N 0.968 121.248 120.500 -0.366 0.000 2.500 37 R HA 0.758 5.098 4.340 0.000 0.000 0.275 37 R C 0.430 176.730 176.300 0.000 0.000 1.051 37 R CA 0.366 56.352 56.100 -0.190 0.000 1.088 37 R CB 1.162 31.411 30.300 -0.085 0.000 1.063 37 R HN 0.463 nan 8.270 nan 0.000 0.511 38 G N -0.064 108.819 108.800 0.137 0.000 2.601 38 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 38 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 38 G C -1.674 173.313 174.900 0.145 0.000 1.456 38 G CA -0.566 44.673 45.100 0.231 0.000 0.804 38 G HN 0.434 nan 8.290 nan 0.000 0.499 39 E N 0.150 120.409 120.200 0.097 0.000 2.183 39 E HA 0.545 4.895 4.350 0.000 0.000 0.271 39 E C -0.269 176.354 176.600 0.039 0.000 0.919 39 E CA -0.601 55.834 56.400 0.058 0.000 0.781 39 E CB 2.143 31.866 29.700 0.038 0.000 1.140 39 E HN 0.264 nan 8.360 nan 0.000 0.402 40 V N 5.586 125.518 119.914 0.030 0.000 2.715 40 V HA 0.045 4.165 4.120 0.000 0.000 0.299 40 V C 1.025 177.122 176.094 0.005 0.000 1.054 40 V CA 0.361 62.669 62.300 0.012 0.000 1.077 40 V CB 1.021 32.852 31.823 0.013 0.000 0.972 40 V HN 0.754 nan 8.190 nan 0.000 0.484 41 L N 2.777 123.997 121.223 -0.005 0.000 2.663 41 L HA 0.631 4.971 4.340 0.000 0.000 0.218 41 L C 0.706 177.571 176.870 -0.009 0.000 1.043 41 L CA 0.678 55.514 54.840 -0.007 0.000 0.876 41 L CB 0.215 42.268 42.059 -0.011 0.000 1.263 41 L HN 0.717 nan 8.230 nan 0.000 0.486 42 A N -0.169 122.643 122.820 -0.014 0.000 2.587 42 A HA 0.786 5.106 4.320 0.000 0.000 0.293 42 A C -1.492 176.083 177.584 -0.015 0.000 1.087 42 A CA -0.429 51.600 52.037 -0.014 0.000 0.692 42 A CB 2.033 21.022 19.000 -0.018 0.000 1.291 42 A HN -0.188 nan 8.150 nan 0.000 0.407 43 V N 0.729 120.637 119.914 -0.009 0.000 2.733 43 V HA 0.671 4.791 4.120 0.000 0.000 0.306 43 V C 0.824 176.919 176.094 0.001 0.000 1.084 43 V CA -0.132 62.165 62.300 -0.005 0.000 0.905 43 V CB 1.702 33.527 31.823 0.002 0.000 1.010 43 V HN 1.458 nan 8.190 nan 0.000 0.424 44 G N 2.189 110.993 108.800 0.006 0.000 2.621 44 G HA2 0.219 4.179 3.960 0.000 0.000 0.271 44 G HA3 0.219 4.179 3.960 0.000 0.000 0.271 44 G C 0.753 175.683 174.900 0.049 0.000 1.236 44 G CA -0.322 44.792 45.100 0.024 0.000 0.958 44 G HN 0.680 nan 8.290 nan 0.000 0.512 45 N N 0.361 119.108 118.700 0.079 0.000 1.997 45 N HA -0.015 4.725 4.740 0.000 0.000 0.198 45 N C 1.093 176.635 175.510 0.053 0.000 1.063 45 N CA 1.784 54.873 53.050 0.064 0.000 0.860 45 N CB -0.461 38.070 38.487 0.074 0.000 1.063 45 N HN 0.852 nan 8.380 nan 0.000 0.424 46 G N -0.951 107.892 108.800 0.071 0.000 2.320 46 G HA2 0.257 4.217 3.960 0.000 0.000 0.296 46 G HA3 0.257 4.217 3.960 0.000 0.000 0.296 46 G C -1.504 173.404 174.900 0.013 0.000 1.306 46 G CA -0.832 44.290 45.100 0.036 0.000 0.836 46 G HN 0.212 nan 8.290 nan 0.000 0.517 47 R N -0.157 120.340 120.500 -0.005 0.000 2.438 47 R HA 0.400 4.740 4.340 0.000 0.000 0.287 47 R C 1.024 177.266 176.300 -0.097 0.000 1.077 47 R CA -0.364 55.719 56.100 -0.029 0.000 1.034 47 R CB 0.374 30.672 30.300 -0.004 0.000 0.993 47 R HN 0.436 nan 8.270 nan 0.000 0.459 48 I N 3.985 124.457 120.570 -0.163 0.000 2.480 48 I HA -0.102 4.068 4.170 0.000 0.000 0.251 48 I C 0.803 176.869 176.117 -0.085 0.000 1.124 48 I CA 0.144 61.342 61.300 -0.170 0.000 1.444 48 I CB -0.142 37.709 38.000 -0.249 0.000 1.098 48 I HN 0.488 nan 8.210 nan 0.000 0.428 49 L N 1.963 123.152 121.223 -0.056 0.000 2.654 49 L HA -0.225 4.115 4.340 0.000 0.000 0.309 49 L C 1.193 178.047 176.870 -0.026 0.000 1.267 49 L CA 0.813 55.636 54.840 -0.029 0.000 0.866 49 L CB -0.138 41.913 42.059 -0.013 0.000 1.108 49 L HN 0.394 nan 8.230 nan 0.000 0.516 50 E N 1.400 121.589 120.200 -0.019 0.000 4.047 50 E HA -0.306 4.044 4.350 0.000 0.000 0.340 50 E C 0.701 177.291 176.600 -0.018 0.000 0.720 50 E CA 1.032 57.422 56.400 -0.015 0.000 1.320 50 E CB -0.963 28.730 29.700 -0.013 0.000 1.685 50 E HN 0.934 nan 8.360 nan 0.000 0.416 51 N N -1.395 117.291 118.700 -0.024 0.000 3.773 51 N HA -0.260 4.480 4.740 0.000 0.000 0.227 51 N C 0.537 176.030 175.510 -0.029 0.000 0.182 51 N CA 3.221 56.255 53.050 -0.026 0.000 3.385 51 N CB -1.726 36.750 38.487 -0.017 0.000 1.230 51 N HN 1.042 nan 8.380 nan 0.000 0.280 52 G N 1.523 110.310 108.800 -0.022 0.000 2.930 52 G HA2 -0.012 3.948 3.960 0.000 0.000 0.322 52 G HA3 -0.012 3.948 3.960 0.000 0.000 0.322 52 G C 0.549 175.433 174.900 -0.026 0.000 0.250 52 G CA 1.431 46.519 45.100 -0.020 0.000 1.215 52 G HN 0.940 nan 8.290 nan 0.000 0.231 53 E N 0.321 120.505 120.200 -0.026 0.000 3.586 53 E HA -0.286 4.064 4.350 0.000 0.000 0.433 53 E C 0.599 177.172 176.600 -0.045 0.000 1.629 53 E CA 1.997 58.379 56.400 -0.030 0.000 1.590 53 E CB -0.664 29.023 29.700 -0.021 0.000 1.485 53 E HN 0.928 nan 8.360 nan 0.000 0.412 54 V N 0.948 120.838 119.914 -0.040 0.000 2.697 54 V HA 0.202 4.322 4.120 0.000 0.000 0.296 54 V C -0.786 175.292 176.094 -0.027 0.000 1.140 54 V CA -0.948 61.322 62.300 -0.049 0.000 0.921 54 V CB 1.600 33.387 31.823 -0.060 0.000 1.036 54 V HN 0.504 nan 8.190 nan 0.000 0.438 55 K N 5.049 125.435 120.400 -0.022 0.000 2.297 55 K HA 0.517 4.837 4.320 0.000 0.000 0.286 55 K C -2.645 173.953 176.600 -0.003 0.000 1.053 55 K CA -1.316 54.965 56.287 -0.010 0.000 0.940 55 K CB 1.757 34.252 32.500 -0.007 0.000 1.019 55 K HN 0.353 nan 8.250 nan 0.000 0.475 56 P HA 0.091 nan 4.420 nan 0.000 0.272 56 P C -0.170 177.136 177.300 0.011 0.000 1.240 56 P CA -0.342 62.763 63.100 0.008 0.000 0.791 56 P CB 0.660 32.364 31.700 0.007 0.000 0.978 57 L N 0.877 122.109 121.223 0.014 0.000 2.416 57 L HA 0.239 4.579 4.340 0.000 0.000 0.262 57 L C 0.964 177.842 176.870 0.013 0.000 1.093 57 L CA -0.247 54.602 54.840 0.015 0.000 0.801 57 L CB 0.145 42.215 42.059 0.018 0.000 1.191 57 L HN 0.237 nan 8.230 nan 0.000 0.459 58 D N -0.373 120.035 120.400 0.014 0.000 2.328 58 D HA 0.041 4.681 4.640 0.000 0.000 0.226 58 D C -0.097 176.212 176.300 0.015 0.000 1.066 58 D CA 0.256 54.264 54.000 0.014 0.000 0.861 58 D CB 0.279 41.088 40.800 0.014 0.000 0.912 58 D HN 0.228 nan 8.370 nan 0.000 0.521 59 V N -0.828 119.096 119.914 0.016 0.000 2.384 59 V HA 0.396 4.516 4.120 0.000 0.000 0.287 59 V C -0.159 175.942 176.094 0.013 0.000 1.020 59 V CA -1.243 61.067 62.300 0.016 0.000 0.850 59 V CB 1.290 33.125 31.823 0.019 0.000 0.987 59 V HN -0.062 nan 8.190 nan 0.000 0.436 60 K N 3.523 123.931 120.400 0.013 0.000 2.174 60 K HA 0.584 4.904 4.320 0.000 0.000 0.275 60 K C -0.356 176.250 176.600 0.010 0.000 1.015 60 K CA -0.796 55.497 56.287 0.010 0.000 0.933 60 K CB 1.777 34.283 32.500 0.009 0.000 1.025 60 K HN 0.477 nan 8.250 nan 0.000 0.463 61 V N 2.519 122.437 119.914 0.007 0.000 2.484 61 V HA 0.037 4.157 4.120 0.000 0.000 0.276 61 V C 1.298 177.397 176.094 0.007 0.000 0.976 61 V CA 1.657 63.960 62.300 0.006 0.000 1.141 61 V CB -0.785 31.040 31.823 0.003 0.000 0.975 61 V HN 1.185 nan 8.190 nan 0.000 0.466 62 G N 3.272 112.078 108.800 0.010 0.000 2.173 62 G HA2 -0.125 3.835 3.960 0.000 0.000 0.142 62 G HA3 -0.125 3.835 3.960 0.000 0.000 0.142 62 G C -0.252 174.657 174.900 0.016 0.000 1.019 62 G CA -0.355 44.752 45.100 0.012 0.000 0.699 62 G HN 0.613 nan 8.290 nan 0.000 0.495 63 D N 0.345 120.756 120.400 0.019 0.000 2.344 63 D HA 0.411 5.051 4.640 0.000 0.000 0.244 63 D C 0.854 177.172 176.300 0.031 0.000 1.134 63 D CA 0.130 54.144 54.000 0.023 0.000 0.930 63 D CB 1.267 42.083 40.800 0.025 0.000 1.175 63 D HN 0.265 nan 8.370 nan 0.000 0.437 64 I N 1.448 122.036 120.570 0.029 0.000 2.301 64 I HA 0.122 4.292 4.170 0.000 0.000 0.292 64 I C 0.218 176.359 176.117 0.041 0.000 1.046 64 I CA -0.690 60.630 61.300 0.035 0.000 1.282 64 I CB 0.813 38.826 38.000 0.022 0.000 1.409 64 I HN 0.027 nan 8.210 nan 0.000 0.484 65 V N 5.049 125.005 119.914 0.070 0.000 2.680 65 V HA 0.618 4.738 4.120 0.000 0.000 0.309 65 V C -0.340 175.806 176.094 0.088 0.000 1.052 65 V CA -0.785 61.567 62.300 0.086 0.000 0.908 65 V CB 2.066 33.960 31.823 0.118 0.000 1.001 65 V HN 0.497 nan 8.190 nan 0.000 0.431 66 I N 5.407 126.000 120.570 0.037 0.000 2.353 66 I HA 0.595 4.765 4.170 0.000 0.000 0.293 66 I C -0.228 175.907 176.117 0.030 0.000 0.992 66 I CA -0.188 61.079 61.300 -0.056 0.000 1.268 66 I CB 1.091 39.050 38.000 -0.068 0.000 1.387 66 I HN 0.837 nan 8.210 nan 0.000 0.478 67 F N 4.315 124.267 119.950 0.003 0.000 2.631 67 F HA 0.509 5.036 4.527 0.000 0.000 0.328 67 F C -0.554 175.249 175.800 0.005 0.000 1.067 67 F CA -1.250 56.752 58.000 0.004 0.000 0.969 67 F CB 1.019 40.020 39.000 0.002 0.000 1.332 67 F HN 0.323 nan 8.300 nan 0.000 0.490 68 N N 1.594 120.479 118.700 0.309 0.000 2.439 68 N HA 0.016 4.756 4.740 0.000 0.000 0.249 68 N C -0.849 174.870 175.510 0.348 0.000 1.003 68 N CA -0.118 53.056 53.050 0.207 0.000 0.942 68 N CB 0.689 39.252 38.487 0.127 0.000 1.115 68 N HN 0.834 nan 8.380 nan 0.000 0.505 69 D N 3.388 123.977 120.400 0.315 0.000 2.736 69 D HA 0.052 4.692 4.640 0.000 0.000 0.228 69 D C 0.654 177.048 176.300 0.156 0.000 1.077 69 D CA 0.071 54.249 54.000 0.295 0.000 1.096 69 D CB -0.271 40.672 40.800 0.237 0.000 1.138 69 D HN 0.666 nan 8.370 nan 0.000 0.461 70 G N 0.176 109.058 108.800 0.136 0.000 2.489 70 G HA2 -0.107 3.853 3.960 0.000 0.000 0.271 70 G HA3 -0.107 3.853 3.960 0.000 0.000 0.271 70 G C 0.608 175.579 174.900 0.119 0.000 1.427 70 G CA -0.346 44.827 45.100 0.120 0.000 1.057 70 G HN 0.393 nan 8.290 nan 0.000 0.532 71 Y N 0.357 120.672 120.300 0.025 0.000 2.243 71 Y HA 0.082 4.632 4.550 0.000 0.000 0.293 71 Y C 2.664 178.567 175.900 0.005 0.000 1.124 71 Y CA 1.880 59.988 58.100 0.014 0.000 1.159 71 Y CB -0.371 38.096 38.460 0.012 0.000 1.008 71 Y HN 0.385 nan 8.280 nan 0.000 0.527 72 G N 0.042 108.850 108.800 0.013 0.000 2.586 72 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 72 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 72 G C 0.080 174.902 174.900 -0.131 0.000 1.128 72 G CA 0.472 45.533 45.100 -0.066 0.000 0.774 72 G HN 0.145 nan 8.290 nan 0.000 0.543 73 V N 2.128 121.961 119.914 -0.135 0.000 2.408 73 V HA 0.263 4.383 4.120 0.000 0.000 0.267 73 V C -0.116 175.875 176.094 -0.173 0.000 1.047 73 V CA -0.476 61.734 62.300 -0.150 0.000 0.937 73 V CB 1.032 32.787 31.823 -0.113 0.000 0.999 73 V HN 0.132 nan 8.190 nan 0.000 0.472 74 K N 2.711 123.013 120.400 -0.163 0.000 2.185 74 K HA 0.627 4.947 4.320 0.000 0.000 0.240 74 K C -0.251 176.281 176.600 -0.114 0.000 0.983 74 K CA -0.550 55.651 56.287 -0.143 0.000 0.873 74 K CB 2.057 34.477 32.500 -0.134 0.000 1.118 74 K HN 0.528 nan 8.250 nan 0.000 0.441 75 S N 0.867 116.514 115.700 -0.088 0.000 2.454 75 S HA 0.426 4.896 4.470 0.000 0.000 0.306 75 S C -0.936 173.631 174.600 -0.055 0.000 1.100 75 S CA -0.492 57.669 58.200 -0.065 0.000 1.087 75 S CB 0.723 63.896 63.200 -0.044 0.000 1.019 75 S HN 0.415 nan 8.310 nan 0.000 0.480 76 E N 1.918 122.088 120.200 -0.049 0.000 2.433 76 E HA 0.464 4.814 4.350 0.000 0.000 0.273 76 E C -1.488 175.093 176.600 -0.031 0.000 0.950 76 E CA -0.779 55.597 56.400 -0.041 0.000 0.796 76 E CB 1.974 31.645 29.700 -0.047 0.000 1.330 76 E HN 0.514 nan 8.360 nan 0.000 0.455 77 K N 1.194 121.578 120.400 -0.026 0.000 2.502 77 K HA 0.533 4.853 4.320 0.000 0.000 0.254 77 K C -1.434 175.155 176.600 -0.019 0.000 0.947 77 K CA -0.256 56.019 56.287 -0.020 0.000 0.834 77 K CB 0.573 33.063 32.500 -0.016 0.000 1.112 77 K HN 0.299 nan 8.250 nan 0.000 0.427 78 I N 3.970 124.529 120.570 -0.017 0.000 2.468 78 I HA 0.228 4.398 4.170 0.000 0.000 0.285 78 I C -0.329 175.781 176.117 -0.012 0.000 1.039 78 I CA -0.112 61.178 61.300 -0.016 0.000 1.074 78 I CB 1.958 39.947 38.000 -0.019 0.000 1.228 78 I HN 0.802 nan 8.210 nan 0.000 0.436 79 D N 4.347 124.741 120.400 -0.011 0.000 3.070 79 D HA -0.294 4.346 4.640 0.000 0.000 0.220 79 D C 0.303 176.599 176.300 -0.007 0.000 1.176 79 D CA 1.148 55.143 54.000 -0.008 0.000 0.924 79 D CB -0.568 40.228 40.800 -0.007 0.000 1.124 79 D HN 0.893 nan 8.370 nan 0.000 0.411 80 N N -0.127 118.569 118.700 -0.008 0.000 2.995 80 N HA -0.157 4.583 4.740 0.000 0.000 0.247 80 N C -0.926 174.581 175.510 -0.006 0.000 1.129 80 N CA 0.862 53.909 53.050 -0.006 0.000 0.721 80 N CB -0.477 38.008 38.487 -0.005 0.000 1.079 80 N HN 0.329 nan 8.380 nan 0.000 0.553 81 E N 0.563 120.759 120.200 -0.007 0.000 2.199 81 E HA 0.337 4.687 4.350 0.000 0.000 0.269 81 E C -0.579 176.016 176.600 -0.008 0.000 0.899 81 E CA -0.486 55.911 56.400 -0.006 0.000 0.772 81 E CB 0.946 30.643 29.700 -0.005 0.000 1.155 81 E HN 0.021 nan 8.360 nan 0.000 0.408 82 E N 1.974 122.172 120.200 -0.004 0.000 2.104 82 E HA 0.180 4.530 4.350 0.000 0.000 0.278 82 E C -0.655 175.941 176.600 -0.007 0.000 1.127 82 E CA -0.146 56.251 56.400 -0.004 0.000 0.897 82 E CB 0.179 29.881 29.700 0.004 0.000 1.043 82 E HN 0.351 nan 8.360 nan 0.000 0.410 83 V N 1.035 120.937 119.914 -0.020 0.000 3.001 83 V HA 0.712 4.832 4.120 0.000 0.000 0.314 83 V C -0.555 175.504 176.094 -0.058 0.000 1.099 83 V CA -1.102 61.177 62.300 -0.035 0.000 0.989 83 V CB 1.944 33.746 31.823 -0.036 0.000 1.040 83 V HN 0.291 nan 8.190 nan 0.000 0.434 84 L N 2.598 123.766 121.223 -0.092 0.000 2.370 84 L HA 0.708 5.048 4.340 0.000 0.000 0.266 84 L C -0.665 176.109 176.870 -0.160 0.000 1.002 84 L CA -0.276 54.477 54.840 -0.144 0.000 0.818 84 L CB 2.025 43.947 42.059 -0.227 0.000 1.325 84 L HN 0.625 nan 8.230 nan 0.000 0.418 85 I N 4.159 124.634 120.570 -0.159 0.000 2.468 85 I HA 0.593 4.763 4.170 0.000 0.000 0.285 85 I C -0.465 175.560 176.117 -0.154 0.000 1.039 85 I CA -0.292 60.923 61.300 -0.141 0.000 1.074 85 I CB 1.467 39.404 38.000 -0.105 0.000 1.228 85 I HN 0.588 nan 8.210 nan 0.000 0.436 86 M N 3.879 123.387 119.600 -0.155 0.000 2.716 86 M HA 0.638 5.118 4.480 0.000 0.000 0.278 86 M C -0.905 175.344 176.300 -0.085 0.000 1.281 86 M CA -0.539 54.682 55.300 -0.131 0.000 0.814 86 M CB 2.011 34.503 32.600 -0.180 0.000 1.719 86 M HN 0.453 nan 8.290 nan 0.000 0.457 87 S N -0.518 115.152 115.700 -0.050 0.000 2.669 87 S HA 0.266 4.736 4.470 0.000 0.000 0.270 87 S C 0.726 175.320 174.600 -0.010 0.000 1.225 87 S CA -0.015 58.173 58.200 -0.020 0.000 0.991 87 S CB 1.641 64.843 63.200 0.003 0.000 0.987 87 S HN 0.878 nan 8.310 nan 0.000 0.552 88 E N 0.870 121.074 120.200 0.006 0.000 2.160 88 E HA -0.175 4.175 4.350 0.000 0.000 0.195 88 E C 1.707 178.322 176.600 0.025 0.000 0.991 88 E CA 1.533 57.942 56.400 0.016 0.000 0.810 88 E CB -0.393 29.319 29.700 0.020 0.000 0.742 88 E HN 0.781 nan 8.360 nan 0.000 0.466 89 S N 1.136 116.851 115.700 0.025 0.000 2.402 89 S HA -0.178 4.292 4.470 0.000 0.000 0.233 89 S C 1.362 175.987 174.600 0.042 0.000 1.030 89 S CA 1.395 59.614 58.200 0.032 0.000 1.003 89 S CB -0.188 63.030 63.200 0.030 0.000 0.813 89 S HN 0.342 nan 8.310 nan 0.000 0.477 90 D N 0.816 121.240 120.400 0.040 0.000 2.323 90 D HA 0.174 4.814 4.640 0.000 0.000 0.209 90 D C 0.413 176.777 176.300 0.107 0.000 0.973 90 D CA 0.348 54.386 54.000 0.063 0.000 0.874 90 D CB 0.046 40.865 40.800 0.032 0.000 0.930 90 D HN 0.399 nan 8.370 nan 0.000 0.521 91 I N 1.452 122.074 120.570 0.087 0.000 2.395 91 I HA 0.058 4.228 4.170 0.000 0.000 0.289 91 I C 1.460 177.630 176.117 0.089 0.000 1.023 91 I CA -0.282 61.090 61.300 0.119 0.000 1.350 91 I CB 1.808 39.861 38.000 0.088 0.000 1.409 91 I HN -0.218 nan 8.210 nan 0.000 0.507 92 L N 5.214 126.492 121.223 0.093 0.000 2.467 92 L HA 0.464 4.804 4.340 0.000 0.000 0.213 92 L C 0.765 177.658 176.870 0.039 0.000 1.053 92 L CA 0.286 55.159 54.840 0.056 0.000 0.847 92 L CB 0.225 42.310 42.059 0.044 0.000 1.075 92 L HN 0.775 nan 8.230 nan 0.000 0.479 93 A N -0.330 122.515 122.820 0.040 0.000 2.536 93 A HA 0.705 5.025 4.320 0.000 0.000 0.293 93 A C -1.569 176.033 177.584 0.031 0.000 1.119 93 A CA -0.476 51.577 52.037 0.027 0.000 0.654 93 A CB 1.243 20.251 19.000 0.013 0.000 1.291 93 A HN -0.023 nan 8.150 nan 0.000 0.439 94 I N -0.041 120.542 120.570 0.022 0.000 2.646 94 I HA 0.490 4.660 4.170 0.000 0.000 0.299 94 I C -0.848 175.277 176.117 0.012 0.000 1.036 94 I CA -1.119 60.193 61.300 0.021 0.000 1.074 94 I CB 2.219 40.232 38.000 0.021 0.000 1.258 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 4.656 124.577 119.914 0.011 0.000 2.270 95 V HA 0.245 4.365 4.120 0.000 0.000 0.263 95 V C 0.098 176.196 176.094 0.007 0.000 1.066 95 V CA -0.400 61.904 62.300 0.005 0.000 0.857 95 V CB 0.027 31.851 31.823 0.002 0.000 1.099 95 V HN 0.701 nan 8.190 nan 0.000 0.476 96 E N 2.707 122.910 120.200 0.006 0.000 2.254 96 E HA 0.748 5.098 4.350 0.000 0.000 0.261 96 E C 0.729 177.331 176.600 0.004 0.000 1.051 96 E CA -0.194 56.209 56.400 0.006 0.000 0.902 96 E CB 1.351 31.055 29.700 0.006 0.000 1.168 96 E HN 0.768 nan 8.360 nan 0.000 0.423 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486