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 1pcq_1_T 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 -0.012 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 2.803 121.496 118.700 -0.011 0.000 2.530 2 N HA 0.637 5.377 4.740 -0.000 0.000 0.277 2 N C -0.739 174.761 175.510 -0.016 0.000 1.168 2 N CA -0.378 52.664 53.050 -0.013 0.000 0.979 2 N CB 1.340 39.821 38.487 -0.011 0.000 1.141 2 N HN 0.647 nan 8.380 nan 0.000 0.459 3 I N -0.998 119.560 120.570 -0.020 0.000 3.110 3 I HA 0.477 4.647 4.170 -0.000 0.000 0.314 3 I C 0.492 176.594 176.117 -0.025 0.000 1.020 3 I CA -0.804 60.481 61.300 -0.025 0.000 1.169 3 I CB 0.109 38.090 38.000 -0.031 0.000 1.437 3 I HN 0.675 nan 8.210 nan 0.000 0.595 4 R N 2.321 122.802 120.500 -0.031 0.000 2.713 4 R HA 0.506 4.846 4.340 -0.000 0.000 0.282 4 R C -2.881 173.391 176.300 -0.046 0.000 1.472 4 R CA -1.304 54.777 56.100 -0.032 0.000 1.060 4 R CB 0.693 30.978 30.300 -0.025 0.000 1.237 4 R HN 0.636 nan 8.270 nan 0.000 0.484 5 P HA 0.087 nan 4.420 nan 0.000 0.274 5 P C -0.729 176.514 177.300 -0.095 0.000 1.231 5 P CA -0.485 62.573 63.100 -0.070 0.000 0.790 5 P CB 0.867 32.532 31.700 -0.057 0.000 0.951 6 L N 4.815 125.939 121.223 -0.165 0.000 2.407 6 L HA 0.179 4.519 4.340 -0.000 0.000 0.261 6 L C -0.209 176.332 176.870 -0.547 0.000 1.108 6 L CA -0.157 54.492 54.840 -0.318 0.000 0.995 6 L CB -1.943 39.902 42.059 -0.355 0.000 1.349 6 L HN 0.781 nan 8.230 nan 0.000 0.423 7 H N 1.219 120.281 119.070 -0.012 0.000 2.902 7 H HA -0.255 4.301 4.556 -0.000 0.000 0.256 7 H C 0.683 176.004 175.328 -0.011 0.000 0.685 7 H CA 0.892 56.934 56.048 -0.010 0.000 0.809 7 H CB -1.091 28.667 29.762 -0.007 0.000 1.375 7 H HN 0.810 nan 8.280 nan 0.000 0.265 8 D N -0.464 120.021 120.400 0.143 0.000 2.653 8 D HA -0.243 4.397 4.640 -0.000 0.000 0.184 8 D C -0.347 175.970 176.300 0.028 0.000 0.993 8 D CA 1.725 55.779 54.000 0.090 0.000 1.027 8 D CB -0.311 40.571 40.800 0.136 0.000 1.089 8 D HN 0.870 nan 8.370 nan 0.000 0.447 9 R N 0.119 120.615 120.500 -0.007 0.000 2.404 9 R HA 0.629 4.969 4.340 -0.000 0.000 0.291 9 R C -0.386 175.889 176.300 -0.041 0.000 1.025 9 R CA -0.578 55.496 56.100 -0.043 0.000 0.991 9 R CB 1.796 32.048 30.300 -0.080 0.000 1.053 9 R HN 0.063 nan 8.270 nan 0.000 0.479 10 V N 4.533 124.414 119.914 -0.055 0.000 2.540 10 V HA 0.462 4.582 4.120 -0.000 0.000 0.302 10 V C 0.197 176.242 176.094 -0.081 0.000 1.035 10 V CA -0.793 61.473 62.300 -0.056 0.000 0.873 10 V CB 2.133 33.927 31.823 -0.048 0.000 0.992 10 V HN 0.575 nan 8.190 nan 0.000 0.428 11 I N 5.428 125.957 120.570 -0.067 0.000 2.330 11 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 11 I C -0.238 175.838 176.117 -0.068 0.000 1.001 11 I CA -0.613 60.642 61.300 -0.075 0.000 1.193 11 I CB 1.595 39.561 38.000 -0.057 0.000 1.345 11 I HN 0.542 nan 8.210 nan 0.000 0.461 12 V N 3.358 123.214 119.914 -0.096 0.000 3.001 12 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 12 V C -0.792 175.273 176.094 -0.049 0.000 1.099 12 V CA -0.959 61.300 62.300 -0.069 0.000 0.989 12 V CB 1.982 33.748 31.823 -0.096 0.000 1.040 12 V HN 0.789 nan 8.190 nan 0.000 0.434 13 K N 2.041 122.444 120.400 0.005 0.000 2.323 13 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 13 K C -0.284 176.363 176.600 0.079 0.000 0.947 13 K CA -0.787 55.515 56.287 0.025 0.000 0.819 13 K CB 2.529 35.038 32.500 0.016 0.000 1.109 13 K HN 0.778 nan 8.250 nan 0.000 0.429 14 R N 2.223 122.783 120.500 0.101 0.000 2.811 14 R HA 0.031 4.371 4.340 -0.000 0.000 0.265 14 R C -0.025 176.325 176.300 0.084 0.000 1.026 14 R CA 0.500 56.687 56.100 0.145 0.000 1.142 14 R CB 0.632 31.014 30.300 0.137 0.000 1.027 14 R HN 0.697 nan 8.270 nan 0.000 0.465 15 K N 1.098 121.538 120.400 0.067 0.000 2.552 15 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 15 K C -0.374 176.239 176.600 0.022 0.000 0.976 15 K CA -0.623 55.684 56.287 0.034 0.000 1.407 15 K CB 0.143 32.655 32.500 0.020 0.000 1.832 15 K HN 0.447 nan 8.250 nan 0.000 0.806 16 E N 1.992 122.197 120.200 0.009 0.000 2.229 16 E HA 0.128 4.478 4.350 -0.000 0.000 0.283 16 E C -0.865 175.734 176.600 -0.001 0.000 1.030 16 E CA -0.278 56.125 56.400 0.005 0.000 0.836 16 E CB 1.355 31.056 29.700 0.001 0.000 1.068 16 E HN 0.151 nan 8.360 nan 0.000 0.401 17 V N 4.475 124.391 119.914 0.003 0.000 2.400 17 V HA -0.085 4.035 4.120 -0.000 0.000 0.263 17 V C 0.632 176.723 176.094 -0.005 0.000 1.026 17 V CA 0.408 62.708 62.300 -0.000 0.000 1.077 17 V CB -1.171 30.655 31.823 0.005 0.000 1.054 17 V HN 0.760 nan 8.190 nan 0.000 0.477 18 E N 2.319 122.513 120.200 -0.011 0.000 2.222 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 18 E C 0.368 176.963 176.600 -0.009 0.000 1.415 18 E CA 0.380 56.773 56.400 -0.012 0.000 0.689 18 E CB -0.908 28.787 29.700 -0.009 0.000 1.107 18 E HN 0.848 nan 8.360 nan 0.000 0.350 19 T N 2.109 116.657 114.554 -0.010 0.000 2.709 19 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 19 T C 0.540 175.236 174.700 -0.006 0.000 1.008 19 T CA 0.349 62.445 62.100 -0.007 0.000 1.194 19 T CB 0.170 69.034 68.868 -0.008 0.000 0.986 19 T HN 0.131 nan 8.240 nan 0.000 0.508 20 K N 3.414 123.811 120.400 -0.004 0.000 2.021 20 K HA 0.128 4.448 4.320 -0.000 0.000 0.238 20 K C 1.011 177.609 176.600 -0.004 0.000 1.149 20 K CA 0.008 56.292 56.287 -0.004 0.000 1.105 20 K CB -0.191 32.307 32.500 -0.003 0.000 1.246 20 K HN 0.731 nan 8.250 nan 0.000 0.307 21 S N -0.439 115.258 115.700 -0.005 0.000 2.342 21 S HA 0.125 4.595 4.470 -0.000 0.000 0.229 21 S C 0.458 175.055 174.600 -0.006 0.000 0.900 21 S CA -0.269 57.928 58.200 -0.005 0.000 1.610 21 S CB -0.147 63.050 63.200 -0.005 0.000 1.250 21 S HN 0.366 nan 8.310 nan 0.000 0.610 22 A N 1.519 124.335 122.820 -0.007 0.000 2.587 22 A HA 0.499 4.819 4.320 -0.000 0.000 0.235 22 A C 1.662 179.242 177.584 -0.007 0.000 1.044 22 A CA 0.973 53.005 52.037 -0.008 0.000 0.754 22 A CB -1.112 17.882 19.000 -0.010 0.000 0.968 22 A HN 2.079 nan 8.150 nan 0.000 0.509 23 G N 0.799 109.595 108.800 -0.007 0.000 2.159 23 G HA2 0.191 4.151 3.960 -0.000 0.000 0.256 23 G HA3 0.191 4.151 3.960 -0.000 0.000 0.256 23 G C 1.441 176.338 174.900 -0.005 0.000 0.977 23 G CA 0.899 45.995 45.100 -0.006 0.000 0.652 23 G HN 3.025 nan 8.290 nan 0.000 0.531 24 G N -0.561 108.236 108.800 -0.005 0.000 2.433 24 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.211 24 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.211 24 G C 0.865 175.762 174.900 -0.004 0.000 1.214 24 G CA 0.232 45.330 45.100 -0.004 0.000 1.271 24 G HN 0.895 nan 8.290 nan 0.000 0.503 25 I N 1.959 122.527 120.570 -0.003 0.000 3.427 25 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 25 I C 1.011 177.127 176.117 -0.003 0.000 1.249 25 I CA 0.201 61.499 61.300 -0.003 0.000 1.421 25 I CB 0.299 38.298 38.000 -0.002 0.000 1.086 25 I HN 0.117 nan 8.210 nan 0.000 0.448 26 V N 3.019 122.931 119.914 -0.003 0.000 2.585 26 V HA -0.071 4.049 4.120 -0.000 0.000 0.296 26 V C 0.335 176.427 176.094 -0.003 0.000 1.035 26 V CA 0.014 62.312 62.300 -0.003 0.000 1.084 26 V CB 1.129 32.950 31.823 -0.003 0.000 0.953 26 V HN 0.205 nan 8.190 nan 0.000 0.483 27 L N 5.383 126.605 121.223 -0.003 0.000 2.375 27 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 27 L C 1.018 177.887 176.870 -0.003 0.000 1.162 27 L CA 0.095 54.933 54.840 -0.003 0.000 0.991 27 L CB 0.721 42.779 42.059 -0.002 0.000 1.315 27 L HN 0.856 nan 8.230 nan 0.000 0.431 28 T N 3.476 118.027 114.554 -0.003 0.000 2.759 28 T HA 0.178 4.528 4.350 -0.000 0.000 0.273 28 T C 0.866 175.564 174.700 -0.003 0.000 0.938 28 T CA -0.111 61.987 62.100 -0.004 0.000 1.197 28 T CB -0.269 68.596 68.868 -0.005 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 G N 3.897 112.696 108.800 -0.002 0.000 2.554 29 G HA2 0.238 4.198 3.960 -0.000 0.000 0.238 29 G HA3 0.238 4.198 3.960 -0.000 0.000 0.238 29 G C 0.247 175.146 174.900 -0.001 0.000 1.259 29 G CA -0.661 44.438 45.100 -0.001 0.000 0.843 29 G HN 0.777 nan 8.290 nan 0.000 0.582 30 S N 0.290 115.990 115.700 -0.001 0.000 2.887 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.337 30 S C 1.218 175.818 174.600 -0.000 0.000 1.209 30 S CA 0.230 58.430 58.200 -0.000 0.000 1.186 30 S CB -0.227 62.973 63.200 0.001 0.000 0.925 30 S HN 0.998 nan 8.310 nan 0.000 0.522 31 A N 4.624 127.443 122.820 -0.001 0.000 2.684 31 A HA 0.644 4.964 4.320 -0.000 0.000 0.288 31 A C 0.825 178.409 177.584 0.000 0.000 1.337 31 A CA 0.201 52.238 52.037 -0.001 0.000 0.946 31 A CB -0.840 18.159 19.000 -0.002 0.000 1.093 31 A HN 1.978 nan 8.150 nan 0.000 0.543 32 A N -1.438 121.382 122.820 0.001 0.000 2.026 32 A HA 0.349 4.669 4.320 -0.000 0.000 0.259 32 A C 0.354 177.940 177.584 0.002 0.000 1.374 32 A CA 0.980 53.019 52.037 0.003 0.000 0.717 32 A CB -1.661 17.341 19.000 0.004 0.000 1.187 32 A HN 2.462 nan 8.150 nan 0.000 0.296 33 A N 0.622 123.443 122.820 0.002 0.000 2.536 33 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 33 A C -0.463 177.122 177.584 0.001 0.000 1.119 33 A CA 0.177 52.214 52.037 0.000 0.000 0.654 33 A CB 0.817 19.814 19.000 -0.006 0.000 1.291 33 A HN 1.457 nan 8.150 nan 0.000 0.439 34 K N -0.696 119.703 120.400 -0.002 0.000 2.197 34 K HA 0.779 5.099 4.320 -0.000 0.000 0.247 34 K C -0.464 176.124 176.600 -0.019 0.000 1.077 34 K CA -0.092 56.195 56.287 0.001 0.000 0.882 34 K CB 1.960 34.471 32.500 0.018 0.000 1.396 34 K HN 0.856 nan 8.250 nan 0.000 0.482 35 S N -0.912 114.777 115.700 -0.019 0.000 2.509 35 S HA 0.345 4.815 4.470 -0.000 0.000 0.297 35 S C 0.163 174.678 174.600 -0.142 0.000 1.118 35 S CA -0.283 57.882 58.200 -0.058 0.000 1.074 35 S CB 0.807 63.990 63.200 -0.028 0.000 1.038 35 S HN 0.627 nan 8.310 nan 0.000 0.498 36 T N 1.669 116.065 114.554 -0.264 0.000 3.069 36 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 36 T C 0.501 174.711 174.700 -0.816 0.000 1.053 36 T CA -0.214 61.527 62.100 -0.597 0.000 0.964 36 T CB 0.030 68.649 68.868 -0.415 0.000 1.005 36 T HN 0.404 nan 8.240 nan 0.000 0.532 37 R N 0.740 121.021 120.500 -0.366 0.000 2.536 37 R HA 0.788 5.128 4.340 -0.000 0.000 0.279 37 R C 0.342 176.666 176.300 0.039 0.000 1.001 37 R CA 0.145 56.139 56.100 -0.176 0.000 1.027 37 R CB 1.523 31.774 30.300 -0.082 0.000 1.096 37 R HN 0.412 nan 8.270 nan 0.000 0.502 38 G N -0.009 108.890 108.800 0.166 0.000 2.623 38 G HA2 0.339 4.299 3.960 -0.000 0.000 0.290 38 G HA3 0.339 4.299 3.960 -0.000 0.000 0.290 38 G C -1.642 173.341 174.900 0.139 0.000 1.437 38 G CA -0.499 44.740 45.100 0.232 0.000 0.798 38 G HN 0.432 nan 8.290 nan 0.000 0.488 39 E N -0.017 120.238 120.200 0.092 0.000 2.183 39 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 39 E C -0.432 176.189 176.600 0.035 0.000 0.919 39 E CA -0.598 55.834 56.400 0.054 0.000 0.781 39 E CB 2.213 31.935 29.700 0.036 0.000 1.140 39 E HN 0.252 nan 8.360 nan 0.000 0.402 40 V N 5.892 125.822 119.914 0.027 0.000 2.637 40 V HA 0.041 4.161 4.120 -0.000 0.000 0.296 40 V C 1.002 177.098 176.094 0.003 0.000 1.046 40 V CA 0.374 62.680 62.300 0.010 0.000 1.066 40 V CB 0.867 32.697 31.823 0.011 0.000 0.968 40 V HN 0.734 nan 8.190 nan 0.000 0.483 41 L N 3.322 124.540 121.223 -0.008 0.000 2.624 41 L HA 0.653 4.993 4.340 -0.000 0.000 0.222 41 L C 0.744 177.607 176.870 -0.011 0.000 1.046 41 L CA 0.657 55.492 54.840 -0.009 0.000 0.872 41 L CB 0.183 42.234 42.059 -0.013 0.000 1.190 41 L HN 0.717 nan 8.230 nan 0.000 0.487 42 A N -0.082 122.728 122.820 -0.017 0.000 2.574 42 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 42 A C -1.464 176.108 177.584 -0.019 0.000 1.062 42 A CA -0.404 51.623 52.037 -0.017 0.000 0.686 42 A CB 1.805 20.793 19.000 -0.021 0.000 1.285 42 A HN -0.192 nan 8.150 nan 0.000 0.403 43 V N 1.219 121.125 119.914 -0.012 0.000 2.709 43 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 43 V C 0.936 177.029 176.094 -0.003 0.000 1.062 43 V CA -0.081 62.214 62.300 -0.008 0.000 0.901 43 V CB 1.758 33.581 31.823 0.000 0.000 1.003 43 V HN 1.409 nan 8.190 nan 0.000 0.425 44 G N 2.178 110.979 108.800 0.001 0.000 2.621 44 G HA2 0.193 4.153 3.960 -0.000 0.000 0.271 44 G HA3 0.193 4.153 3.960 -0.000 0.000 0.271 44 G C 0.751 175.677 174.900 0.043 0.000 1.236 44 G CA -0.361 44.750 45.100 0.017 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.359 119.103 118.700 0.074 0.000 2.013 45 N HA 0.012 4.752 4.740 -0.000 0.000 0.195 45 N C 1.126 176.668 175.510 0.054 0.000 1.051 45 N CA 1.695 54.783 53.050 0.064 0.000 0.851 45 N CB -0.318 38.213 38.487 0.073 0.000 1.044 45 N HN 0.887 nan 8.380 nan 0.000 0.422 46 G N -0.638 108.210 108.800 0.081 0.000 2.324 46 G HA2 0.147 4.107 3.960 -0.000 0.000 0.293 46 G HA3 0.147 4.107 3.960 -0.000 0.000 0.293 46 G C -1.487 173.434 174.900 0.035 0.000 1.297 46 G CA -0.876 44.253 45.100 0.049 0.000 0.853 46 G HN 0.168 nan 8.290 nan 0.000 0.535 47 R N -0.293 120.214 120.500 0.012 0.000 2.537 47 R HA 0.376 4.716 4.340 -0.000 0.000 0.280 47 R C 1.087 177.340 176.300 -0.078 0.000 1.058 47 R CA -0.200 55.893 56.100 -0.013 0.000 1.057 47 R CB 0.252 30.553 30.300 0.002 0.000 0.973 47 R HN 0.423 nan 8.270 nan 0.000 0.438 48 I N 3.802 124.289 120.570 -0.138 0.000 2.703 48 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 48 I C 0.795 176.864 176.117 -0.080 0.000 1.151 48 I CA 0.020 61.227 61.300 -0.155 0.000 1.470 48 I CB -0.056 37.796 38.000 -0.246 0.000 1.112 48 I HN 0.465 nan 8.210 nan 0.000 0.437 49 L N 1.954 123.146 121.223 -0.052 0.000 2.613 49 L HA -0.203 4.137 4.340 -0.000 0.000 0.304 49 L C 1.208 178.063 176.870 -0.024 0.000 1.266 49 L CA 0.806 55.629 54.840 -0.028 0.000 0.868 49 L CB -0.061 41.990 42.059 -0.013 0.000 1.111 49 L HN 0.357 nan 8.230 nan 0.000 0.515 50 E N 1.403 121.592 120.200 -0.018 0.000 4.047 50 E HA -0.305 4.045 4.350 -0.000 0.000 0.340 50 E C 0.694 177.283 176.600 -0.018 0.000 0.720 50 E CA 0.994 57.386 56.400 -0.015 0.000 1.320 50 E CB -0.954 28.739 29.700 -0.012 0.000 1.685 50 E HN 0.918 nan 8.360 nan 0.000 0.416 51 N N -1.658 117.028 118.700 -0.024 0.000 3.540 51 N HA -0.249 4.491 4.740 -0.000 0.000 0.224 51 N C 0.480 175.974 175.510 -0.027 0.000 0.162 51 N CA 2.760 55.795 53.050 -0.025 0.000 3.550 51 N CB -1.664 36.812 38.487 -0.018 0.000 1.144 51 N HN 0.809 nan 8.380 nan 0.000 0.272 52 G N 1.409 110.196 108.800 -0.021 0.000 2.502 52 G HA2 0.103 4.063 3.960 -0.000 0.000 0.280 52 G HA3 0.103 4.063 3.960 -0.000 0.000 0.280 52 G C 0.413 175.299 174.900 -0.024 0.000 0.611 52 G CA 1.341 46.430 45.100 -0.019 0.000 1.103 52 G HN 0.861 nan 8.290 nan 0.000 0.271 53 E N 0.283 120.468 120.200 -0.024 0.000 3.556 53 E HA -0.282 4.068 4.350 -0.000 0.000 0.346 53 E C 0.288 176.864 176.600 -0.039 0.000 1.552 53 E CA 1.843 58.227 56.400 -0.027 0.000 1.969 53 E CB -0.697 28.992 29.700 -0.018 0.000 1.833 53 E HN 0.789 nan 8.360 nan 0.000 0.447 54 V N 1.147 121.040 119.914 -0.034 0.000 2.577 54 V HA 0.208 4.328 4.120 -0.000 0.000 0.294 54 V C -0.630 175.451 176.094 -0.021 0.000 1.052 54 V CA -0.860 61.415 62.300 -0.042 0.000 0.891 54 V CB 1.498 33.290 31.823 -0.052 0.000 1.017 54 V HN 0.517 nan 8.190 nan 0.000 0.436 55 K N 5.282 125.672 120.400 -0.017 0.000 2.322 55 K HA 0.459 4.779 4.320 -0.000 0.000 0.283 55 K C -2.602 173.998 176.600 0.001 0.000 1.042 55 K CA -1.230 55.053 56.287 -0.006 0.000 0.958 55 K CB 1.402 33.899 32.500 -0.005 0.000 0.984 55 K HN 0.337 nan 8.250 nan 0.000 0.473 56 P HA 0.076 nan 4.420 nan 0.000 0.272 56 P C -0.089 177.218 177.300 0.012 0.000 1.230 56 P CA -0.310 62.796 63.100 0.010 0.000 0.788 56 P CB 0.644 32.349 31.700 0.008 0.000 0.949 57 L N 1.226 122.459 121.223 0.015 0.000 2.439 57 L HA 0.187 4.527 4.340 -0.000 0.000 0.261 57 L C 0.933 177.811 176.870 0.013 0.000 1.153 57 L CA -0.061 54.788 54.840 0.016 0.000 0.808 57 L CB 0.001 42.071 42.059 0.017 0.000 1.126 57 L HN 0.268 nan 8.230 nan 0.000 0.460 58 D N -0.214 120.195 120.400 0.014 0.000 2.325 58 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 58 D C -0.336 175.973 176.300 0.015 0.000 1.096 58 D CA 0.226 54.234 54.000 0.014 0.000 0.844 58 D CB 0.314 41.123 40.800 0.014 0.000 0.925 58 D HN 0.219 nan 8.370 nan 0.000 0.513 59 V N -0.979 118.944 119.914 0.015 0.000 2.409 59 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 59 V C -0.146 175.955 176.094 0.012 0.000 1.020 59 V CA -1.250 61.059 62.300 0.015 0.000 0.848 59 V CB 1.477 33.310 31.823 0.017 0.000 0.990 59 V HN -0.062 nan 8.190 nan 0.000 0.430 60 K N 3.156 123.563 120.400 0.011 0.000 2.118 60 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 60 K C -0.417 176.188 176.600 0.009 0.000 1.000 60 K CA -0.792 55.501 56.287 0.009 0.000 0.929 60 K CB 1.848 34.353 32.500 0.008 0.000 1.021 60 K HN 0.453 nan 8.250 nan 0.000 0.463 61 V N 2.000 121.918 119.914 0.006 0.000 2.441 61 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 61 V C 1.225 177.323 176.094 0.007 0.000 0.990 61 V CA 1.524 63.827 62.300 0.004 0.000 1.116 61 V CB -0.537 31.287 31.823 0.002 0.000 0.977 61 V HN 1.158 nan 8.190 nan 0.000 0.470 62 G N 3.459 112.264 108.800 0.009 0.000 2.155 62 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G C -0.301 174.609 174.900 0.015 0.000 1.027 62 G CA -0.457 44.650 45.100 0.011 0.000 0.705 62 G HN 0.613 nan 8.290 nan 0.000 0.496 63 D N 0.331 120.742 120.400 0.019 0.000 2.304 63 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 63 D C 0.822 177.141 176.300 0.032 0.000 1.089 63 D CA 0.013 54.026 54.000 0.023 0.000 0.910 63 D CB 1.381 42.195 40.800 0.025 0.000 1.199 63 D HN 0.252 nan 8.370 nan 0.000 0.426 64 I N 1.788 122.376 120.570 0.030 0.000 2.322 64 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 64 I C 0.286 176.429 176.117 0.043 0.000 1.060 64 I CA -0.588 60.733 61.300 0.036 0.000 1.309 64 I CB 0.638 38.651 38.000 0.023 0.000 1.415 64 I HN 0.032 nan 8.210 nan 0.000 0.492 65 V N 5.006 124.963 119.914 0.071 0.000 2.715 65 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 65 V C -0.334 175.814 176.094 0.090 0.000 1.054 65 V CA -0.813 61.541 62.300 0.089 0.000 0.928 65 V CB 2.028 33.923 31.823 0.120 0.000 1.007 65 V HN 0.480 nan 8.190 nan 0.000 0.437 66 I N 5.181 125.778 120.570 0.044 0.000 2.336 66 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 66 I C -0.272 175.866 176.117 0.035 0.000 0.991 66 I CA -0.211 61.060 61.300 -0.049 0.000 1.227 66 I CB 1.120 39.083 38.000 -0.063 0.000 1.366 66 I HN 0.823 nan 8.210 nan 0.000 0.466 67 F N 4.168 124.120 119.950 0.003 0.000 2.631 67 F HA 0.531 5.058 4.527 -0.000 0.000 0.328 67 F C -0.565 175.238 175.800 0.005 0.000 1.067 67 F CA -1.211 56.791 58.000 0.004 0.000 0.969 67 F CB 1.024 40.024 39.000 0.001 0.000 1.332 67 F HN 0.328 nan 8.300 nan 0.000 0.490 68 N N 1.430 120.315 118.700 0.308 0.000 2.422 68 N HA 0.025 4.765 4.740 -0.000 0.000 0.266 68 N C -0.985 174.729 175.510 0.340 0.000 1.007 68 N CA -0.130 53.044 53.050 0.207 0.000 0.941 68 N CB 0.829 39.391 38.487 0.125 0.000 1.115 68 N HN 0.832 nan 8.380 nan 0.000 0.492 69 D N 3.339 123.908 120.400 0.283 0.000 2.767 69 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 69 D C 0.697 177.086 176.300 0.149 0.000 1.105 69 D CA -0.052 54.111 54.000 0.272 0.000 1.024 69 D CB -0.204 40.734 40.800 0.230 0.000 1.123 69 D HN 0.680 nan 8.370 nan 0.000 0.470 70 G N 0.075 108.954 108.800 0.132 0.000 2.514 70 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.245 70 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.245 70 G C 0.629 175.605 174.900 0.127 0.000 1.488 70 G CA -0.247 44.926 45.100 0.121 0.000 1.063 70 G HN 0.376 nan 8.290 nan 0.000 0.557 71 Y N 0.490 120.805 120.300 0.024 0.000 2.243 71 Y HA 0.116 4.666 4.550 0.000 0.000 0.293 71 Y C 2.691 178.594 175.900 0.005 0.000 1.124 71 Y CA 1.750 59.858 58.100 0.014 0.000 1.159 71 Y CB -0.421 38.045 38.460 0.011 0.000 1.008 71 Y HN 0.369 nan 8.280 nan 0.000 0.527 72 G N 0.123 108.923 108.800 -0.000 0.000 2.586 72 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 72 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 72 G C 0.160 174.974 174.900 -0.143 0.000 1.128 72 G CA 0.586 45.636 45.100 -0.084 0.000 0.774 72 G HN 0.149 nan 8.290 nan 0.000 0.543 73 V N 2.042 121.874 119.914 -0.135 0.000 2.427 73 V HA 0.272 4.392 4.120 -0.000 0.000 0.268 73 V C -0.152 175.840 176.094 -0.169 0.000 1.046 73 V CA -0.373 61.840 62.300 -0.145 0.000 0.970 73 V CB 1.020 32.783 31.823 -0.099 0.000 1.001 73 V HN 0.120 nan 8.190 nan 0.000 0.476 74 K N 2.756 123.059 120.400 -0.162 0.000 2.221 74 K HA 0.644 4.964 4.320 -0.000 0.000 0.243 74 K C -0.341 176.192 176.600 -0.112 0.000 0.968 74 K CA -0.560 55.641 56.287 -0.142 0.000 0.846 74 K CB 2.172 34.589 32.500 -0.138 0.000 1.141 74 K HN 0.532 nan 8.250 nan 0.000 0.434 75 S N 0.848 116.496 115.700 -0.085 0.000 2.501 75 S HA 0.485 4.955 4.470 -0.000 0.000 0.301 75 S C -0.978 173.590 174.600 -0.054 0.000 1.096 75 S CA -0.485 57.677 58.200 -0.064 0.000 1.063 75 S CB 0.810 63.984 63.200 -0.043 0.000 1.042 75 S HN 0.416 nan 8.310 nan 0.000 0.494 76 E N 1.693 121.864 120.200 -0.048 0.000 2.446 76 E HA 0.450 4.800 4.350 -0.000 0.000 0.276 76 E C -1.523 175.058 176.600 -0.030 0.000 0.969 76 E CA -0.776 55.600 56.400 -0.041 0.000 0.800 76 E CB 1.907 31.579 29.700 -0.047 0.000 1.341 76 E HN 0.480 nan 8.360 nan 0.000 0.460 77 K N 1.219 121.604 120.400 -0.026 0.000 2.483 77 K HA 0.520 4.840 4.320 -0.000 0.000 0.256 77 K C -1.268 175.321 176.600 -0.019 0.000 0.961 77 K CA -0.244 56.032 56.287 -0.020 0.000 0.873 77 K CB 0.495 32.985 32.500 -0.016 0.000 1.107 77 K HN 0.287 nan 8.250 nan 0.000 0.432 78 I N 3.952 124.511 120.570 -0.018 0.000 2.410 78 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 78 I C -0.403 175.707 176.117 -0.013 0.000 1.009 78 I CA -0.114 61.176 61.300 -0.017 0.000 1.111 78 I CB 1.864 39.852 38.000 -0.020 0.000 1.262 78 I HN 0.766 nan 8.210 nan 0.000 0.443 79 D N 4.717 125.111 120.400 -0.011 0.000 2.983 79 D HA -0.281 4.359 4.640 -0.000 0.000 0.225 79 D C 0.274 176.570 176.300 -0.007 0.000 1.174 79 D CA 0.902 54.897 54.000 -0.008 0.000 0.831 79 D CB -0.723 40.073 40.800 -0.008 0.000 1.104 79 D HN 0.878 nan 8.370 nan 0.000 0.421 80 N N -0.271 118.424 118.700 -0.008 0.000 2.815 80 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 80 N C -0.810 174.697 175.510 -0.006 0.000 1.114 80 N CA 1.108 54.154 53.050 -0.006 0.000 0.717 80 N CB -0.406 38.078 38.487 -0.005 0.000 1.074 80 N HN 0.410 nan 8.380 nan 0.000 0.555 81 E N 0.551 120.747 120.200 -0.007 0.000 2.199 81 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 81 E C -0.507 176.088 176.600 -0.008 0.000 0.899 81 E CA -0.500 55.896 56.400 -0.006 0.000 0.772 81 E CB 0.933 30.629 29.700 -0.006 0.000 1.155 81 E HN 0.009 nan 8.360 nan 0.000 0.408 82 E N 2.091 122.289 120.200 -0.004 0.000 2.104 82 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 82 E C -0.605 175.990 176.600 -0.009 0.000 1.127 82 E CA -0.134 56.263 56.400 -0.005 0.000 0.897 82 E CB 0.303 30.005 29.700 0.003 0.000 1.043 82 E HN 0.358 nan 8.360 nan 0.000 0.410 83 V N 1.093 120.994 119.914 -0.022 0.000 3.074 83 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 83 V C -0.536 175.523 176.094 -0.059 0.000 1.117 83 V CA -1.109 61.169 62.300 -0.036 0.000 1.014 83 V CB 1.937 33.737 31.823 -0.039 0.000 1.057 83 V HN 0.316 nan 8.190 nan 0.000 0.438 84 L N 2.139 123.306 121.223 -0.092 0.000 2.401 84 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 84 L C -0.719 176.055 176.870 -0.159 0.000 0.991 84 L CA -0.198 54.555 54.840 -0.144 0.000 0.818 84 L CB 1.994 43.915 42.059 -0.229 0.000 1.321 84 L HN 0.609 nan 8.230 nan 0.000 0.413 85 I N 4.487 124.964 120.570 -0.156 0.000 2.439 85 I HA 0.602 4.772 4.170 -0.000 0.000 0.285 85 I C -0.353 175.672 176.117 -0.154 0.000 1.021 85 I CA -0.287 60.929 61.300 -0.141 0.000 1.091 85 I CB 1.440 39.376 38.000 -0.107 0.000 1.242 85 I HN 0.594 nan 8.210 nan 0.000 0.439 86 M N 3.953 123.461 119.600 -0.154 0.000 2.716 86 M HA 0.637 5.117 4.480 -0.000 0.000 0.278 86 M C -0.930 175.318 176.300 -0.086 0.000 1.281 86 M CA -0.550 54.672 55.300 -0.129 0.000 0.814 86 M CB 1.967 34.465 32.600 -0.170 0.000 1.719 86 M HN 0.451 nan 8.290 nan 0.000 0.457 87 S N -0.581 115.089 115.700 -0.051 0.000 2.672 87 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 87 S C 0.716 175.309 174.600 -0.011 0.000 1.207 87 S CA -0.044 58.143 58.200 -0.022 0.000 1.002 87 S CB 1.687 64.887 63.200 0.001 0.000 0.998 87 S HN 0.865 nan 8.310 nan 0.000 0.542 88 E N 0.922 121.125 120.200 0.004 0.000 2.130 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 88 E C 1.753 178.367 176.600 0.024 0.000 0.998 88 E CA 1.610 58.018 56.400 0.014 0.000 0.806 88 E CB -0.388 29.323 29.700 0.019 0.000 0.738 88 E HN 0.799 nan 8.360 nan 0.000 0.459 89 S N 1.130 116.845 115.700 0.025 0.000 2.402 89 S HA -0.179 4.290 4.470 -0.000 0.000 0.233 89 S C 1.367 175.992 174.600 0.042 0.000 1.030 89 S CA 1.409 59.628 58.200 0.031 0.000 1.003 89 S CB -0.199 63.019 63.200 0.031 0.000 0.813 89 S HN 0.327 nan 8.310 nan 0.000 0.477 90 D N 0.906 121.330 120.400 0.040 0.000 2.347 90 D HA 0.182 4.822 4.640 -0.000 0.000 0.215 90 D C 0.376 176.741 176.300 0.109 0.000 0.976 90 D CA 0.335 54.374 54.000 0.064 0.000 0.884 90 D CB 0.013 40.834 40.800 0.036 0.000 0.915 90 D HN 0.413 nan 8.370 nan 0.000 0.526 91 I N 1.295 121.917 120.570 0.086 0.000 2.395 91 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 91 I C 1.444 177.614 176.117 0.087 0.000 1.023 91 I CA -0.312 61.058 61.300 0.117 0.000 1.350 91 I CB 1.758 39.809 38.000 0.084 0.000 1.409 91 I HN -0.243 nan 8.210 nan 0.000 0.507 92 L N 5.103 126.379 121.223 0.089 0.000 2.467 92 L HA 0.496 4.836 4.340 -0.000 0.000 0.213 92 L C 0.756 177.649 176.870 0.038 0.000 1.053 92 L CA 0.212 55.085 54.840 0.054 0.000 0.847 92 L CB 0.145 42.229 42.059 0.042 0.000 1.075 92 L HN 0.759 nan 8.230 nan 0.000 0.479 93 A N -0.177 122.667 122.820 0.041 0.000 2.557 93 A HA 0.748 5.068 4.320 -0.000 0.000 0.292 93 A C -1.609 175.994 177.584 0.031 0.000 1.139 93 A CA -0.434 51.619 52.037 0.028 0.000 0.665 93 A CB 1.372 20.380 19.000 0.014 0.000 1.285 93 A HN -0.025 nan 8.150 nan 0.000 0.433 94 I N 0.017 120.600 120.570 0.022 0.000 2.689 94 I HA 0.471 4.641 4.170 -0.000 0.000 0.299 94 I C -0.927 175.198 176.117 0.013 0.000 1.059 94 I CA -1.102 60.211 61.300 0.022 0.000 1.055 94 I CB 2.285 40.298 38.000 0.021 0.000 1.243 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 V N 4.686 124.607 119.914 0.012 0.000 2.320 95 V HA 0.268 4.388 4.120 -0.000 0.000 0.265 95 V C -0.113 175.985 176.094 0.007 0.000 1.048 95 V CA -0.429 61.875 62.300 0.006 0.000 0.865 95 V CB 0.362 32.186 31.823 0.003 0.000 1.043 95 V HN 0.667 nan 8.190 nan 0.000 0.474 96 E N 3.553 123.757 120.200 0.006 0.000 2.179 96 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 96 E C 0.413 177.016 176.600 0.004 0.000 0.945 96 E CA -0.064 56.339 56.400 0.006 0.000 0.792 96 E CB 2.077 31.780 29.700 0.006 0.000 1.125 96 E HN 0.924 nan 8.360 nan 0.000 0.397 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