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 2iyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ 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 D HA 0.000 nan 4.640 nan 0.000 0.000 1 D C 0.000 176.305 176.300 0.009 0.000 0.000 1 D CA 0.000 54.007 54.000 0.012 0.000 0.000 1 D CB 0.000 40.809 40.800 0.016 0.000 0.000 2 D N 1.409 121.812 120.400 0.006 0.000 2.271 2 D HA 0.142 4.786 4.640 0.007 0.000 0.206 2 D C 2.133 178.434 176.300 0.000 0.000 0.967 2 D CA 1.026 55.027 54.000 0.003 0.000 0.867 2 D CB 0.144 40.944 40.800 0.001 0.000 0.960 2 D HN 0.213 nan 8.370 nan 0.000 0.509 3 A N 0.970 123.791 122.820 0.001 0.000 1.902 3 A HA -0.039 4.285 4.320 0.007 0.000 0.217 3 A C 2.262 179.845 177.584 -0.001 0.000 1.181 3 A CA 2.021 54.058 52.037 -0.001 0.000 0.623 3 A CB -0.759 18.240 19.000 -0.000 0.000 0.818 3 A HN 0.217 nan 8.150 nan 0.000 0.443 4 A N -0.078 122.743 122.820 0.001 0.000 1.902 4 A HA -0.088 4.236 4.320 0.007 0.000 0.217 4 A C 2.128 179.712 177.584 -0.001 0.000 1.181 4 A CA 1.571 53.608 52.037 0.001 0.000 0.623 4 A CB -0.609 18.394 19.000 0.005 0.000 0.818 4 A HN 0.496 nan 8.150 nan 0.000 0.443 5 I N -0.721 119.850 120.570 0.002 0.000 2.252 5 I HA -0.302 3.872 4.170 0.007 0.000 0.245 5 I C 2.807 178.920 176.117 -0.007 0.000 1.102 5 I CA 1.482 62.781 61.300 -0.001 0.000 1.385 5 I CB -0.408 37.593 38.000 0.002 0.000 1.064 5 I HN 0.431 nan 8.210 nan 0.000 0.414 6 Q N 0.216 120.012 119.800 -0.006 0.000 2.084 6 Q HA -0.270 4.074 4.340 0.007 0.000 0.202 6 Q C 2.279 178.273 176.000 -0.010 0.000 0.978 6 Q CA 1.543 57.341 55.803 -0.009 0.000 0.844 6 Q CB -0.111 28.623 28.738 -0.007 0.000 0.898 6 Q HN 0.553 nan 8.270 nan 0.000 0.426 7 Q N -0.537 119.258 119.800 -0.009 0.000 2.084 7 Q HA -0.144 4.200 4.340 0.007 0.000 0.202 7 Q C 2.128 178.121 176.000 -0.013 0.000 0.978 7 Q CA 1.736 57.533 55.803 -0.010 0.000 0.844 7 Q CB -0.011 28.722 28.738 -0.009 0.000 0.898 7 Q HN 0.329 nan 8.270 nan 0.000 0.426 8 T N 1.298 115.843 114.554 -0.014 0.000 2.684 8 T HA -0.134 4.220 4.350 0.007 0.000 0.267 8 T C 1.828 176.519 174.700 -0.017 0.000 1.036 8 T CA 1.039 63.128 62.100 -0.018 0.000 1.148 8 T CB -0.258 68.599 68.868 -0.019 0.000 0.863 8 T HN 0.176 nan 8.240 nan 0.000 0.436 9 L N 0.673 121.887 121.223 -0.015 0.000 2.046 9 L HA -0.104 4.240 4.340 0.007 0.000 0.208 9 L C 3.035 179.896 176.870 -0.015 0.000 1.077 9 L CA 1.236 56.066 54.840 -0.016 0.000 0.747 9 L CB -0.687 41.361 42.059 -0.018 0.000 0.896 9 L HN 0.246 nan 8.230 nan 0.000 0.432 10 A N 0.195 123.007 122.820 -0.013 0.000 1.902 10 A HA -0.225 4.099 4.320 0.007 0.000 0.217 10 A C 2.312 179.889 177.584 -0.012 0.000 1.181 10 A CA 1.704 53.734 52.037 -0.012 0.000 0.623 10 A CB -0.363 18.631 19.000 -0.010 0.000 0.818 10 A HN 0.298 nan 8.150 nan 0.000 0.443 11 K N -0.819 119.574 120.400 -0.013 0.000 2.113 11 K HA -0.099 4.225 4.320 0.007 0.000 0.208 11 K C 1.804 178.396 176.600 -0.013 0.000 1.047 11 K CA 1.869 58.148 56.287 -0.013 0.000 0.928 11 K CB -0.275 32.216 32.500 -0.015 0.000 0.716 11 K HN 0.526 nan 8.250 nan 0.000 0.446 12 M N -0.730 118.862 119.600 -0.014 0.000 2.619 12 M HA 0.054 4.538 4.480 0.007 0.000 0.251 12 M C 0.897 177.190 176.300 -0.011 0.000 1.106 12 M CA 0.825 56.117 55.300 -0.013 0.000 1.086 12 M CB 0.465 33.056 32.600 -0.014 0.000 1.465 12 M HN 0.446 nan 8.290 nan 0.000 0.506 13 G N 1.769 110.562 108.800 -0.011 0.000 2.136 13 G HA2 -0.247 3.717 3.960 0.007 0.000 0.242 13 G HA3 -0.247 3.717 3.960 0.007 0.000 0.242 13 G C 0.026 174.919 174.900 -0.012 0.000 0.989 13 G CA -0.332 44.761 45.100 -0.010 0.000 0.682 13 G HN 0.466 nan 8.290 nan 0.000 0.522 14 I N 0.613 121.175 120.570 -0.014 0.000 2.396 14 I HA 0.491 4.665 4.170 0.007 0.000 0.289 14 I C 1.526 177.634 176.117 -0.015 0.000 1.056 14 I CA 0.502 61.792 61.300 -0.016 0.000 1.365 14 I CB 0.918 38.907 38.000 -0.020 0.000 1.407 14 I HN 0.250 nan 8.210 nan 0.000 0.509 15 K N 4.416 124.808 120.400 -0.014 0.000 2.108 15 K HA 0.338 4.662 4.320 0.007 0.000 0.204 15 K C 1.197 177.788 176.600 -0.015 0.000 1.036 15 K CA 1.143 57.422 56.287 -0.013 0.000 0.965 15 K CB -0.720 31.773 32.500 -0.011 0.000 0.804 15 K HN 0.762 nan 8.250 nan 0.000 0.454 16 S N 1.569 117.259 115.700 -0.016 0.000 2.430 16 S HA 0.545 5.019 4.470 0.007 0.000 0.289 16 S C 0.090 174.676 174.600 -0.023 0.000 1.143 16 S CA -0.037 58.152 58.200 -0.018 0.000 1.067 16 S CB 0.040 nan 63.200 nan 0.000 0.964 16 S HN 0.796 nan 8.310 nan 0.000 0.485 17 S N 1.513 117.199 115.700 -0.024 0.000 2.548 17 S HA 0.680 5.154 4.470 0.007 0.000 0.276 17 S C -1.616 172.968 174.600 -0.028 0.000 1.129 17 S CA -0.823 57.359 58.200 -0.030 0.000 0.931 17 S CB 1.731 64.914 63.200 -0.028 0.000 1.068 17 S HN 0.545 nan 8.310 nan 0.000 0.480 18 D N 1.904 122.283 120.400 -0.035 0.000 2.462 18 D HA 0.419 5.064 4.640 0.007 0.000 0.245 18 D C -0.776 175.502 176.300 -0.037 0.000 1.122 18 D CA -0.485 53.496 54.000 -0.031 0.000 0.864 18 D CB 0.661 41.442 40.800 -0.031 0.000 1.098 18 D HN 0.602 nan 8.370 nan 0.000 0.541 19 I N 3.633 124.187 120.570 -0.028 0.000 2.352 19 I HA 0.192 4.366 4.170 0.007 0.000 0.290 19 I C 0.572 176.679 176.117 -0.018 0.000 1.036 19 I CA -0.354 60.931 61.300 -0.025 0.000 1.336 19 I CB 0.813 38.803 38.000 -0.015 0.000 1.407 19 I HN 0.180 nan 8.210 nan 0.000 0.497 20 Q N 6.946 126.735 119.800 -0.018 0.000 2.496 20 Q HA 0.542 4.886 4.340 0.007 0.000 0.286 20 Q C -2.498 173.511 176.000 0.015 0.000 1.103 20 Q CA -1.991 53.809 55.803 -0.004 0.000 0.813 20 Q CB 1.940 30.672 28.738 -0.010 0.000 1.444 20 Q HN 0.244 nan 8.270 nan 0.000 0.443 21 P HA 0.176 nan 4.420 nan 0.000 0.270 21 P C -1.383 175.958 177.300 0.068 0.000 1.223 21 P CA 0.091 63.214 63.100 0.038 0.000 0.785 21 P CB 0.505 32.221 31.700 0.028 0.000 0.923 22 A N 2.792 125.661 122.820 0.082 0.000 2.414 22 A HA 0.594 4.918 4.320 0.007 0.000 0.306 22 A C -2.145 175.469 177.584 0.051 0.000 1.054 22 A CA -1.228 50.876 52.037 0.112 0.000 0.724 22 A CB 1.005 20.121 19.000 0.194 0.000 1.267 22 A HN 0.421 nan 8.150 nan 0.000 0.418 23 P HA 0.143 nan 4.420 nan 0.000 0.256 23 P C -0.460 176.832 177.300 -0.013 0.000 1.335 23 P CA 0.341 63.443 63.100 0.004 0.000 0.808 23 P CB -0.024 31.674 31.700 -0.002 0.000 1.305 24 V N 0.932 120.834 119.914 -0.019 0.000 2.417 24 V HA 0.515 4.639 4.120 0.007 0.000 0.291 24 V C 0.661 176.754 176.094 -0.003 0.000 1.024 24 V CA -1.295 60.990 62.300 -0.025 0.000 0.861 24 V CB 1.343 33.130 31.823 -0.059 0.000 0.985 24 V HN 0.144 nan 8.190 nan 0.000 0.436 25 A N 3.741 126.559 122.820 -0.003 0.000 2.540 25 A HA 0.501 4.825 4.320 0.007 0.000 0.239 25 A C 1.511 179.101 177.584 0.009 0.000 1.061 25 A CA 0.775 52.815 52.037 0.004 0.000 0.758 25 A CB -0.370 18.631 19.000 0.001 0.000 0.991 25 A HN 2.241 nan 8.150 nan 0.000 0.502 26 G N 0.689 109.499 108.800 0.017 0.000 2.179 26 G HA2 -0.178 3.786 3.960 0.007 0.000 0.260 26 G HA3 -0.178 3.786 3.960 0.007 0.000 0.260 26 G C 0.077 175.001 174.900 0.039 0.000 0.977 26 G CA 0.698 45.812 45.100 0.024 0.000 0.641 26 G HN 0.741 nan 8.290 nan 0.000 0.533 27 M N -0.637 118.991 119.600 0.047 0.000 2.644 27 M HA 0.654 5.138 4.480 0.007 0.000 0.304 27 M C -0.263 176.094 176.300 0.094 0.000 1.215 27 M CA -0.706 54.642 55.300 0.080 0.000 0.871 27 M CB 2.106 34.762 32.600 0.093 0.000 1.740 27 M HN -0.039 nan 8.290 nan 0.000 0.464 28 K N 0.891 121.360 120.400 0.116 0.000 2.443 28 K HA 0.586 4.910 4.320 0.007 0.000 0.251 28 K C -0.937 175.728 176.600 0.108 0.000 0.972 28 K CA -0.579 55.765 56.287 0.095 0.000 0.833 28 K CB 2.028 34.554 32.500 0.043 0.000 1.317 28 K HN 0.612 nan 8.250 nan 0.000 0.441 29 T N 1.145 115.725 114.554 0.044 0.000 2.780 29 T HA 0.286 4.640 4.350 0.007 0.000 0.294 29 T C -0.028 174.575 174.700 -0.162 0.000 0.949 29 T CA -0.493 61.515 62.100 -0.154 0.000 1.074 29 T CB 0.601 69.423 68.868 -0.076 0.000 0.910 29 T HN 0.140 nan 8.240 nan 0.000 0.501 30 V N 5.440 125.208 119.914 -0.242 0.000 2.334 30 V HA 0.339 4.463 4.120 0.007 0.000 0.281 30 V C -0.078 175.917 176.094 -0.166 0.000 1.016 30 V CA -0.807 61.401 62.300 -0.153 0.000 0.832 30 V CB 0.960 32.715 31.823 -0.113 0.000 0.999 30 V HN 0.733 nan 8.190 nan 0.000 0.439 31 L N 5.994 127.147 121.223 -0.116 0.000 2.261 31 L HA 0.465 4.809 4.340 0.007 0.000 0.289 31 L C 0.951 177.779 176.870 -0.069 0.000 1.059 31 L CA 0.269 55.052 54.840 -0.095 0.000 0.816 31 L CB 1.327 43.343 42.059 -0.071 0.000 1.191 31 L HN 0.871 nan 8.230 nan 0.000 0.431 32 T N -1.508 113.006 114.554 -0.066 0.000 2.884 32 T HA 0.256 4.611 4.350 0.007 0.000 0.277 32 T C 0.965 175.643 174.700 -0.038 0.000 0.976 32 T CA -0.861 61.210 62.100 -0.048 0.000 0.956 32 T CB 0.884 69.725 68.868 -0.046 0.000 1.113 32 T HN 0.377 nan 8.240 nan 0.000 0.554 33 N N 0.062 118.745 118.700 -0.029 0.000 2.571 33 N HA 0.054 4.798 4.740 0.007 0.000 0.189 33 N C 0.825 176.321 175.510 -0.022 0.000 1.154 33 N CA 0.343 53.379 53.050 -0.023 0.000 0.907 33 N CB -0.051 38.425 38.487 -0.018 0.000 0.977 33 N HN 0.572 nan 8.380 nan 0.000 0.449 34 S N -0.999 114.686 115.700 -0.025 0.000 2.701 34 S HA 0.481 4.955 4.470 0.007 0.000 0.242 34 S C 0.793 175.377 174.600 -0.026 0.000 1.025 34 S CA -0.039 58.148 58.200 -0.022 0.000 1.016 34 S CB 1.615 64.805 63.200 -0.018 0.000 0.977 34 S HN 0.530 nan 8.310 nan 0.000 0.546 35 G N 0.780 109.558 108.800 -0.037 0.000 2.302 35 G HA2 0.166 4.130 3.960 0.007 0.000 0.276 35 G HA3 0.166 4.130 3.960 0.007 0.000 0.276 35 G C -1.772 173.082 174.900 -0.076 0.000 1.316 35 G CA -0.717 44.355 45.100 -0.046 0.000 0.988 35 G HN 0.197 nan 8.290 nan 0.000 0.479 36 V N 0.873 120.729 119.914 -0.096 0.000 2.459 36 V HA 0.760 4.884 4.120 0.007 0.000 0.295 36 V C 0.310 176.273 176.094 -0.218 0.000 1.029 36 V CA -0.464 61.727 62.300 -0.182 0.000 0.874 36 V CB 1.068 32.773 31.823 -0.196 0.000 0.985 36 V HN 0.690 nan 8.190 nan 0.000 0.438 37 L N 3.980 125.021 121.223 -0.302 0.000 2.323 37 L HA 0.632 4.976 4.340 0.007 0.000 0.265 37 L C -1.357 175.197 176.870 -0.527 0.000 1.012 37 L CA -0.822 53.859 54.840 -0.264 0.000 0.820 37 L CB 2.254 44.246 42.059 -0.111 0.000 1.334 37 L HN 0.485 nan 8.230 nan 0.000 0.427 38 Y N 1.864 122.166 120.300 0.003 0.000 2.341 38 Y HA 0.617 5.170 4.550 0.005 0.000 0.337 38 Y C -0.170 175.741 175.900 0.019 0.000 1.014 38 Y CA -0.348 57.756 58.100 0.007 0.000 1.111 38 Y CB 1.841 40.305 38.460 0.006 0.000 1.194 38 Y HN 0.318 nan 8.280 nan 0.000 0.462 39 I N 2.890 123.537 120.570 0.128 0.000 2.647 39 I HA 0.387 4.561 4.170 0.007 0.000 0.295 39 I C -0.195 175.982 176.117 0.101 0.000 1.078 39 I CA -0.692 60.664 61.300 0.094 0.000 1.048 39 I CB 1.829 39.853 38.000 0.040 0.000 1.239 39 I HN 0.744 nan 8.210 nan 0.000 0.421 40 T N 1.423 116.039 114.554 0.105 0.000 2.856 40 T HA 0.105 4.459 4.350 0.007 0.000 0.306 40 T C 0.700 175.440 174.700 0.067 0.000 1.062 40 T CA -0.439 61.715 62.100 0.092 0.000 1.083 40 T CB 0.750 69.691 68.868 0.123 0.000 0.984 40 T HN 0.534 nan 8.240 nan 0.000 0.542 41 D N 1.098 121.531 120.400 0.054 0.000 2.182 41 D HA -0.106 4.538 4.640 0.007 0.000 0.201 41 D C 1.632 177.953 176.300 0.035 0.000 0.986 41 D CA 1.519 55.543 54.000 0.039 0.000 0.847 41 D CB -0.294 40.525 40.800 0.033 0.000 0.942 41 D HN 0.885 nan 8.370 nan 0.000 0.467 42 D N -1.016 119.411 120.400 0.044 0.000 2.349 42 D HA 0.090 4.734 4.640 0.007 0.000 0.224 42 D C 1.505 177.821 176.300 0.027 0.000 1.029 42 D CA 0.771 54.792 54.000 0.036 0.000 0.879 42 D CB -0.343 40.483 40.800 0.044 0.000 0.906 42 D HN 0.192 nan 8.370 nan 0.000 0.528 43 G N 0.669 109.488 108.800 0.031 0.000 2.168 43 G HA2 -0.402 3.562 3.960 0.007 0.000 0.263 43 G HA3 -0.402 3.562 3.960 0.007 0.000 0.263 43 G C 1.042 175.935 174.900 -0.011 0.000 0.977 43 G CA 0.662 45.770 45.100 0.013 0.000 0.659 43 G HN 0.481 nan 8.290 nan 0.000 0.533 44 K N -0.808 119.587 120.400 -0.008 0.000 2.323 44 K HA 0.159 4.483 4.320 0.007 0.000 0.197 44 K C 0.446 176.821 176.600 -0.376 0.000 1.043 44 K CA 0.595 56.795 56.287 -0.145 0.000 0.997 44 K CB 0.264 32.701 32.500 -0.105 0.000 0.807 44 K HN 0.644 nan 8.250 nan 0.000 0.497 45 H N -0.710 118.371 119.070 0.019 0.000 2.600 45 H HA 0.413 4.972 4.556 0.004 0.000 0.357 45 H C -0.927 174.421 175.328 0.032 0.000 1.106 45 H CA -0.557 55.505 56.048 0.024 0.000 1.193 45 H CB 1.942 31.719 29.762 0.024 0.000 1.594 45 H HN -0.117 nan 8.280 nan 0.000 0.526 46 I N 3.723 124.374 120.570 0.134 0.000 2.530 46 I HA 0.396 4.570 4.170 0.007 0.000 0.297 46 I C -0.585 175.605 176.117 0.123 0.000 1.011 46 I CA -0.698 60.665 61.300 0.106 0.000 1.107 46 I CB 1.691 39.724 38.000 0.054 0.000 1.285 46 I HN 0.391 nan 8.210 nan 0.000 0.436 47 I N 4.470 125.125 120.570 0.141 0.000 2.545 47 I HA 0.217 4.391 4.170 0.007 0.000 0.292 47 I C 0.568 176.786 176.117 0.169 0.000 1.040 47 I CA -0.480 60.902 61.300 0.137 0.000 1.068 47 I CB 2.080 40.153 38.000 0.122 0.000 1.251 47 I HN 0.565 nan 8.210 nan 0.000 0.424 48 Q N 4.494 124.368 119.800 0.124 0.000 2.084 48 Q HA 0.115 4.460 4.340 0.007 0.000 0.202 48 Q C 0.943 177.040 176.000 0.163 0.000 0.978 48 Q CA 1.761 57.630 55.803 0.110 0.000 0.844 48 Q CB 0.038 28.821 28.738 0.076 0.000 0.898 48 Q HN 0.969 nan 8.270 nan 0.000 0.426 49 G N -0.052 108.861 108.800 0.188 0.000 2.760 49 G HA2 -0.193 3.771 3.960 0.007 0.000 0.246 49 G HA3 -0.193 3.771 3.960 0.007 0.000 0.246 49 G C -2.262 172.706 174.900 0.114 0.000 1.359 49 G CA -0.439 44.778 45.100 0.196 0.000 0.861 49 G HN 0.408 nan 8.290 nan 0.000 0.541 50 P HA 0.432 nan 4.420 nan 0.000 0.275 50 P C -0.150 177.047 177.300 -0.173 0.000 1.266 50 P CA -0.442 62.633 63.100 -0.042 0.000 0.793 50 P CB 0.649 32.200 31.700 -0.248 0.000 1.074 51 M N 1.096 120.517 119.600 -0.298 0.000 2.300 51 M HA 0.358 4.842 4.480 0.007 0.000 0.348 51 M C -1.512 174.528 176.300 -0.433 0.000 1.151 51 M CA -0.656 54.425 55.300 -0.366 0.000 1.046 51 M CB 0.704 32.962 32.600 -0.570 0.000 1.647 51 M HN 0.234 nan 8.290 nan 0.000 0.451 52 Y N 1.818 122.071 120.300 -0.078 0.000 2.393 52 Y HA 0.355 4.907 4.550 0.004 0.000 0.341 52 Y C -0.194 175.676 175.900 -0.050 0.000 0.988 52 Y CA -0.851 57.222 58.100 -0.045 0.000 1.078 52 Y CB 1.171 39.612 38.460 -0.031 0.000 1.203 52 Y HN 0.538 nan 8.280 nan 0.000 0.453 53 D N 2.524 122.988 120.400 0.106 0.000 2.280 53 D HA 0.222 4.866 4.640 0.007 0.000 0.243 53 D C -0.003 176.338 176.300 0.069 0.000 1.129 53 D CA -0.061 53.974 54.000 0.058 0.000 0.848 53 D CB 1.566 42.384 40.800 0.030 0.000 1.107 53 D HN 0.467 nan 8.370 nan 0.000 0.471 54 V N 1.831 121.770 119.914 0.042 0.000 2.915 54 V HA 0.173 4.297 4.120 0.007 0.000 0.364 54 V C 1.203 177.303 176.094 0.009 0.000 1.354 54 V CA 0.250 62.564 62.300 0.023 0.000 1.213 54 V CB -0.369 31.457 31.823 0.005 0.000 1.268 54 V HN 0.457 nan 8.190 nan 0.000 0.557 55 S N -0.393 115.314 115.700 0.011 0.000 2.527 55 S HA 0.362 4.836 4.470 0.007 0.000 0.222 55 S C 1.126 175.729 174.600 0.005 0.000 0.985 55 S CA 0.600 58.803 58.200 0.005 0.000 0.921 55 S CB 0.249 63.451 63.200 0.005 0.000 0.772 55 S HN 0.912 nan 8.310 nan 0.000 0.529 56 G N 0.836 109.641 108.800 0.008 0.000 3.194 56 G HA2 0.393 4.357 3.960 0.007 0.000 0.160 56 G HA3 0.393 4.357 3.960 0.007 0.000 0.160 56 G C 0.677 175.579 174.900 0.004 0.000 1.267 56 G CA 0.297 45.401 45.100 0.007 0.000 0.962 56 G HN 0.181 nan 8.290 nan 0.000 0.612 57 T N 0.410 114.967 114.554 0.005 0.000 2.812 57 T HA 0.389 4.743 4.350 0.007 0.000 0.264 57 T C 0.793 175.493 174.700 0.001 0.000 1.042 57 T CA 1.601 63.702 62.100 0.003 0.000 1.140 57 T CB -0.210 68.660 68.868 0.004 0.000 0.870 57 T HN 0.804 nan 8.240 nan 0.000 0.445 58 A N 0.667 123.491 122.820 0.005 0.000 2.593 58 A HA 0.686 5.010 4.320 0.007 0.000 0.290 58 A C -2.889 174.704 177.584 0.015 0.000 1.126 58 A CA -1.654 50.385 52.037 0.002 0.000 0.695 58 A CB 0.459 19.462 19.000 0.005 0.000 1.290 58 A HN 0.030 nan 8.150 nan 0.000 0.414 59 P HA 0.254 nan 4.420 nan 0.000 0.263 59 P C -0.703 176.675 177.300 0.131 0.000 1.195 59 P CA 0.213 63.338 63.100 0.042 0.000 0.762 59 P CB 0.669 32.319 31.700 -0.083 0.000 0.799 60 V N 4.084 124.098 119.914 0.167 0.000 2.384 60 V HA 0.330 4.454 4.120 0.007 0.000 0.287 60 V C -0.213 175.963 176.094 0.138 0.000 1.020 60 V CA -0.914 61.469 62.300 0.139 0.000 0.850 60 V CB 1.186 33.048 31.823 0.066 0.000 0.987 60 V HN 0.436 nan 8.190 nan 0.000 0.436 61 N N 5.290 124.038 118.700 0.080 0.000 2.421 61 N HA 0.055 4.799 4.740 0.007 0.000 0.260 61 N C 0.904 176.344 175.510 -0.116 0.000 1.173 61 N CA 0.580 53.525 53.050 -0.175 0.000 0.960 61 N CB 1.457 39.850 38.487 -0.158 0.000 1.273 61 N HN 0.750 nan 8.380 nan 0.000 0.497 62 V N 1.452 121.292 119.914 -0.123 0.000 3.129 62 V HA -0.031 4.093 4.120 0.007 0.000 0.259 62 V C 1.759 177.843 176.094 -0.017 0.000 1.116 62 V CA 1.152 63.423 62.300 -0.047 0.000 1.127 62 V CB -0.908 30.899 31.823 -0.027 0.000 0.742 62 V HN 0.444 nan 8.190 nan 0.000 0.474 63 T N 1.568 116.100 114.554 -0.036 0.000 2.708 63 T HA -0.151 4.203 4.350 0.007 0.000 0.266 63 T C 1.893 176.586 174.700 -0.011 0.000 1.037 63 T CA 2.155 64.273 62.100 0.031 0.000 1.146 63 T CB -0.518 68.377 68.868 0.045 0.000 0.865 63 T HN 0.506 nan 8.240 nan 0.000 0.435 64 N N 0.808 119.483 118.700 -0.041 0.000 2.104 64 N HA -0.093 4.651 4.740 0.007 0.000 0.190 64 N C 2.128 177.630 175.510 -0.013 0.000 1.024 64 N CA 0.834 53.869 53.050 -0.025 0.000 0.853 64 N CB -0.313 38.159 38.487 -0.024 0.000 1.008 64 N HN 0.224 nan 8.380 nan 0.000 0.424 65 K N 0.665 121.058 120.400 -0.011 0.000 2.032 65 K HA -0.091 4.233 4.320 0.007 0.000 0.209 65 K C 2.065 178.665 176.600 -0.000 0.000 1.048 65 K CA 1.260 57.545 56.287 -0.002 0.000 0.927 65 K CB -0.597 31.903 32.500 0.001 0.000 0.712 65 K HN 0.312 nan 8.250 nan 0.000 0.441 66 M N 0.561 120.163 119.600 0.004 0.000 2.065 66 M HA -0.053 4.431 4.480 0.007 0.000 0.259 66 M C 1.934 178.228 176.300 -0.009 0.000 1.069 66 M CA 1.742 57.044 55.300 0.003 0.000 1.110 66 M CB -0.564 32.044 32.600 0.013 0.000 1.328 66 M HN 0.189 nan 8.290 nan 0.000 0.405 67 L N -0.464 120.751 121.223 -0.013 0.000 2.013 67 L HA -0.260 4.084 4.340 0.007 0.000 0.212 67 L C 2.410 179.273 176.870 -0.012 0.000 1.073 67 L CA 1.468 56.297 54.840 -0.017 0.000 0.753 67 L CB -0.782 41.265 42.059 -0.019 0.000 0.890 67 L HN 0.404 nan 8.230 nan 0.000 0.432 68 L N -0.138 121.080 121.223 -0.008 0.000 2.201 68 L HA -0.199 4.145 4.340 0.007 0.000 0.212 68 L C 3.070 179.937 176.870 -0.004 0.000 1.105 68 L CA 1.276 56.113 54.840 -0.005 0.000 0.775 68 L CB -0.802 41.255 42.059 -0.002 0.000 0.913 68 L HN 0.260 nan 8.230 nan 0.000 0.440 69 K N -0.109 120.288 120.400 -0.004 0.000 2.362 69 K HA -0.020 4.304 4.320 0.007 0.000 0.200 69 K C 0.825 177.422 176.600 -0.006 0.000 1.046 69 K CA 1.003 57.288 56.287 -0.004 0.000 0.952 69 K CB -0.239 32.260 32.500 -0.002 0.000 0.753 69 K HN 0.432 nan 8.250 nan 0.000 0.466 70 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 70 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 70 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 70 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 70 Q HN 0.000 nan 8.270 nan 0.000 0.481