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 2ek0_1_B DATA FIRST_RESID 1 DATA SEQUENCE METLRVSSKS RPNSVAGAIA AMLRTKGEVE VQAIGPQAVN QAVKAIAIAR DATA SEQUENCE GYIAPDNLDL VVKPAFVKLE LENEERTALK FSIKAHPLET 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.415 121.626 120.200 0.019 0.000 2.373 2 E HA 0.466 4.816 4.350 0.001 0.000 0.263 2 E C -0.703 175.910 176.600 0.022 0.000 1.073 2 E CA 0.251 56.662 56.400 0.018 0.000 0.894 2 E CB 1.281 30.991 29.700 0.016 0.000 1.008 2 E HN 0.532 nan 8.360 nan 0.000 0.420 3 T N 1.950 116.517 114.554 0.022 0.000 2.861 3 T HA 0.543 4.894 4.350 0.001 0.000 0.287 3 T C -0.175 174.541 174.700 0.025 0.000 1.003 3 T CA -0.635 61.481 62.100 0.027 0.000 0.977 3 T CB 0.814 69.698 68.868 0.027 0.000 0.996 3 T HN 0.171 nan 8.240 nan 0.000 0.448 4 L N 2.598 123.839 121.223 0.030 0.000 2.356 4 L HA 0.609 4.949 4.340 0.001 0.000 0.277 4 L C 0.081 176.970 176.870 0.033 0.000 0.996 4 L CA -0.883 53.972 54.840 0.026 0.000 0.822 4 L CB 2.015 44.086 42.059 0.019 0.000 1.256 4 L HN 0.410 nan 8.230 nan 0.000 0.413 5 R N 2.765 123.282 120.500 0.029 0.000 2.265 5 R HA 0.592 4.932 4.340 0.001 0.000 0.328 5 R C -1.238 175.078 176.300 0.027 0.000 0.969 5 R CA -0.494 55.627 56.100 0.034 0.000 0.832 5 R CB 1.439 31.757 30.300 0.030 0.000 1.139 5 R HN 0.421 nan 8.270 nan 0.000 0.457 6 V N 3.319 123.252 119.914 0.032 0.000 2.509 6 V HA 0.294 4.415 4.120 0.001 0.000 0.284 6 V C 0.264 176.372 176.094 0.024 0.000 1.047 6 V CA -0.311 62.001 62.300 0.020 0.000 0.952 6 V CB 1.539 33.367 31.823 0.008 0.000 0.988 6 V HN 0.846 nan 8.190 nan 0.000 0.469 7 S N 2.129 117.839 115.700 0.016 0.000 2.681 7 S HA 0.311 4.782 4.470 0.001 0.000 0.299 7 S C 1.405 176.013 174.600 0.013 0.000 1.113 7 S CA 0.060 58.270 58.200 0.017 0.000 1.013 7 S CB 1.768 64.976 63.200 0.014 0.000 1.076 7 S HN 1.026 nan 8.310 nan 0.000 0.534 8 S N 1.818 117.527 115.700 0.015 0.000 2.469 8 S HA -0.002 4.469 4.470 0.001 0.000 0.238 8 S C 0.972 175.577 174.600 0.008 0.000 0.998 8 S CA 0.823 59.031 58.200 0.012 0.000 0.957 8 S CB -0.422 62.787 63.200 0.014 0.000 0.764 8 S HN 0.736 nan 8.310 nan 0.000 0.514 9 K N 1.061 121.466 120.400 0.007 0.000 2.358 9 K HA 0.302 4.623 4.320 0.001 0.000 0.200 9 K C -0.099 176.503 176.600 0.003 0.000 1.030 9 K CA -0.146 56.144 56.287 0.005 0.000 1.097 9 K CB 0.573 33.076 32.500 0.006 0.000 0.862 9 K HN 0.192 nan 8.250 nan 0.000 0.534 10 S N 1.702 117.403 115.700 0.003 0.000 2.568 10 S HA 0.107 4.578 4.470 0.001 0.000 0.282 10 S C 0.201 174.800 174.600 -0.002 0.000 1.338 10 S CA -0.006 58.194 58.200 0.001 0.000 1.045 10 S CB 0.517 63.716 63.200 -0.002 0.000 0.873 10 S HN 0.205 nan 8.310 nan 0.000 0.516 11 R N 2.923 123.423 120.500 0.000 0.000 2.196 11 R HA 0.209 4.549 4.340 0.001 0.000 0.340 11 R C -1.885 174.415 176.300 -0.000 0.000 1.043 11 R CA -1.826 54.275 56.100 0.001 0.000 0.883 11 R CB 0.448 30.752 30.300 0.007 0.000 1.078 11 R HN 0.407 nan 8.270 nan 0.000 0.462 12 P HA -0.246 nan 4.420 nan 0.000 0.216 12 P C 0.763 178.064 177.300 0.002 0.000 1.154 12 P CA 1.292 64.380 63.100 -0.019 0.000 0.865 12 P CB 0.245 31.925 31.700 -0.034 0.000 0.789 13 N N -1.190 117.521 118.700 0.018 0.000 2.149 13 N HA -0.121 4.619 4.740 0.001 0.000 0.188 13 N C 1.564 177.134 175.510 0.101 0.000 1.019 13 N CA 1.690 54.779 53.050 0.066 0.000 0.857 13 N CB -0.578 37.947 38.487 0.064 0.000 0.997 13 N HN -0.032 nan 8.380 nan 0.000 0.426 14 S N -0.955 114.778 115.700 0.055 0.000 2.371 14 S HA -0.014 4.457 4.470 0.001 0.000 0.224 14 S C 2.043 176.667 174.600 0.040 0.000 1.029 14 S CA 0.824 59.049 58.200 0.042 0.000 0.978 14 S CB -0.245 62.967 63.200 0.020 0.000 0.833 14 S HN 0.172 nan 8.310 nan 0.000 0.466 15 V N 2.257 122.188 119.914 0.028 0.000 2.407 15 V HA -0.178 3.942 4.120 0.001 0.000 0.248 15 V C 2.626 178.741 176.094 0.036 0.000 1.055 15 V CA 1.586 63.896 62.300 0.017 0.000 1.049 15 V CB -1.206 30.613 31.823 -0.006 0.000 0.662 15 V HN 0.530 nan 8.190 nan 0.000 0.455 16 A N 0.599 123.459 122.820 0.067 0.000 1.933 16 A HA -0.086 4.235 4.320 0.001 0.000 0.218 16 A C 2.408 180.124 177.584 0.220 0.000 1.175 16 A CA 1.881 53.990 52.037 0.121 0.000 0.628 16 A CB -1.075 17.991 19.000 0.110 0.000 0.814 16 A HN 0.526 nan 8.150 nan 0.000 0.444 17 G N -0.658 108.249 108.800 0.179 0.000 2.408 17 G HA2 0.059 4.019 3.960 0.001 0.000 0.217 17 G HA3 0.059 4.019 3.960 0.001 0.000 0.217 17 G C 1.706 176.614 174.900 0.013 0.000 1.150 17 G CA 1.277 46.396 45.100 0.032 0.000 0.776 17 G HN 0.754 nan 8.290 nan 0.000 0.542 18 A N 0.730 123.564 122.820 0.024 0.000 1.898 18 A HA 0.083 4.404 4.320 0.001 0.000 0.216 18 A C 2.384 179.980 177.584 0.021 0.000 1.181 18 A CA 1.171 53.215 52.037 0.013 0.000 0.620 18 A CB -0.332 18.675 19.000 0.011 0.000 0.819 18 A HN 0.361 nan 8.150 nan 0.000 0.442 19 I N -0.244 120.346 120.570 0.034 0.000 2.142 19 I HA -0.287 3.884 4.170 0.001 0.000 0.240 19 I C 3.011 179.155 176.117 0.044 0.000 1.078 19 I CA 1.133 62.452 61.300 0.033 0.000 1.343 19 I CB -0.361 37.654 38.000 0.024 0.000 1.046 19 I HN 0.354 nan 8.210 nan 0.000 0.405 20 A N 0.706 123.571 122.820 0.075 0.000 1.908 20 A HA -0.218 4.103 4.320 0.001 0.000 0.218 20 A C 2.535 180.139 177.584 0.033 0.000 1.181 20 A CA 2.026 54.111 52.037 0.079 0.000 0.627 20 A CB -0.954 18.137 19.000 0.150 0.000 0.818 20 A HN 0.455 nan 8.150 nan 0.000 0.445 21 A N -0.712 122.113 122.820 0.009 0.000 1.883 21 A HA -0.167 4.153 4.320 0.001 0.000 0.217 21 A C 2.203 179.789 177.584 0.005 0.000 1.186 21 A CA 2.146 54.179 52.037 -0.006 0.000 0.624 21 A CB -0.504 18.485 19.000 -0.018 0.000 0.822 21 A HN 0.455 nan 8.150 nan 0.000 0.444 22 M N -0.464 119.143 119.600 0.011 0.000 2.086 22 M HA -0.039 4.442 4.480 0.001 0.000 0.261 22 M C 2.200 178.511 176.300 0.018 0.000 1.067 22 M CA 1.240 56.548 55.300 0.014 0.000 1.116 22 M CB -1.495 31.115 32.600 0.016 0.000 1.348 22 M HN 0.380 nan 8.290 nan 0.000 0.407 23 L N -0.703 120.535 121.223 0.024 0.000 2.131 23 L HA -0.207 4.134 4.340 0.001 0.000 0.210 23 L C 2.748 179.633 176.870 0.025 0.000 1.092 23 L CA 1.119 55.975 54.840 0.028 0.000 0.759 23 L CB -0.546 41.535 42.059 0.036 0.000 0.903 23 L HN 0.327 nan 8.230 nan 0.000 0.435 24 R N -0.621 119.892 120.500 0.021 0.000 2.090 24 R HA -0.110 4.231 4.340 0.001 0.000 0.228 24 R C 2.446 178.751 176.300 0.010 0.000 1.110 24 R CA 1.887 57.996 56.100 0.015 0.000 0.973 24 R CB -0.317 29.989 30.300 0.010 0.000 0.869 24 R HN 0.517 nan 8.270 nan 0.000 0.440 25 T N -1.313 113.246 114.554 0.008 0.000 2.901 25 T HA 0.031 4.382 4.350 0.001 0.000 0.252 25 T C 1.651 176.356 174.700 0.008 0.000 1.035 25 T CA 0.542 62.645 62.100 0.006 0.000 1.142 25 T CB 0.127 68.996 68.868 0.003 0.000 0.869 25 T HN 0.124 nan 8.240 nan 0.000 0.442 26 K N 0.516 120.923 120.400 0.011 0.000 2.348 26 K HA 0.440 4.761 4.320 0.001 0.000 0.194 26 K C 1.580 178.190 176.600 0.017 0.000 1.052 26 K CA 0.386 56.681 56.287 0.013 0.000 1.004 26 K CB 0.387 32.895 32.500 0.013 0.000 0.873 26 K HN 0.479 nan 8.250 nan 0.000 0.523 27 G N 2.565 111.377 108.800 0.020 0.000 2.162 27 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 27 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 27 G C -0.352 174.566 174.900 0.030 0.000 0.976 27 G CA 0.799 45.915 45.100 0.025 0.000 0.655 27 G HN 0.503 nan 8.290 nan 0.000 0.533 28 E N -2.445 117.772 120.200 0.027 0.000 2.388 28 E HA 0.715 5.066 4.350 0.001 0.000 0.281 28 E C -1.256 175.360 176.600 0.027 0.000 1.046 28 E CA -0.730 55.688 56.400 0.029 0.000 0.825 28 E CB 2.226 31.942 29.700 0.027 0.000 1.243 28 E HN 1.187 nan 8.360 nan 0.000 0.438 29 V N 0.215 120.147 119.914 0.031 0.000 3.225 29 V HA 0.502 4.622 4.120 0.001 0.000 0.293 29 V C -1.860 174.259 176.094 0.043 0.000 1.405 29 V CA -0.428 61.891 62.300 0.032 0.000 1.038 29 V CB 2.067 33.907 31.823 0.028 0.000 1.123 29 V HN 0.867 nan 8.190 nan 0.000 0.447 30 E N 2.881 123.108 120.200 0.045 0.000 2.187 30 E HA 0.714 5.064 4.350 0.001 0.000 0.268 30 E C -1.888 174.758 176.600 0.076 0.000 0.896 30 E CA -0.591 55.847 56.400 0.063 0.000 0.766 30 E CB 2.206 31.935 29.700 0.048 0.000 1.142 30 E HN 0.590 nan 8.360 nan 0.000 0.408 31 V N 4.510 124.500 119.914 0.127 0.000 2.417 31 V HA 0.286 4.406 4.120 0.001 0.000 0.291 31 V C -0.413 175.804 176.094 0.205 0.000 1.024 31 V CA -0.675 61.703 62.300 0.130 0.000 0.861 31 V CB 1.583 33.450 31.823 0.073 0.000 0.985 31 V HN 0.727 nan 8.190 nan 0.000 0.436 32 Q N 2.713 122.592 119.800 0.132 0.000 2.309 32 Q HA 0.852 5.193 4.340 0.001 0.000 0.264 32 Q C -0.575 175.499 176.000 0.124 0.000 1.008 32 Q CA -0.636 55.239 55.803 0.120 0.000 0.853 32 Q CB 2.572 31.350 28.738 0.066 0.000 1.314 32 Q HN 0.898 nan 8.270 nan 0.000 0.448 33 A N 2.151 125.049 122.820 0.130 0.000 2.459 33 A HA 0.504 4.824 4.320 0.001 0.000 0.296 33 A C -0.374 177.259 177.584 0.082 0.000 1.039 33 A CA -0.527 51.580 52.037 0.116 0.000 0.698 33 A CB 0.739 19.847 19.000 0.180 0.000 1.261 33 A HN 0.863 nan 8.150 nan 0.000 0.405 34 I N 1.562 122.170 120.570 0.064 0.000 2.729 34 I HA 0.196 4.367 4.170 0.001 0.000 0.256 34 I C 1.570 177.721 176.117 0.056 0.000 1.115 34 I CA 0.783 62.117 61.300 0.056 0.000 1.446 34 I CB 0.043 38.070 38.000 0.045 0.000 1.176 34 I HN 0.663 nan 8.210 nan 0.000 0.446 35 G N 0.335 109.165 108.800 0.050 0.000 2.521 35 G HA2 0.338 4.299 3.960 0.001 0.000 0.323 35 G HA3 0.338 4.299 3.960 0.001 0.000 0.323 35 G C -2.176 172.754 174.900 0.050 0.000 1.211 35 G CA -0.922 44.206 45.100 0.046 0.000 0.979 35 G HN -0.093 nan 8.290 nan 0.000 0.490 36 P HA -0.140 nan 4.420 nan 0.000 0.216 36 P C 1.661 178.984 177.300 0.037 0.000 1.150 36 P CA 1.049 64.175 63.100 0.044 0.000 0.837 36 P CB 0.350 32.071 31.700 0.036 0.000 0.786 37 Q N -0.215 119.602 119.800 0.029 0.000 2.083 37 Q HA -0.046 4.295 4.340 0.001 0.000 0.198 37 Q C 2.118 178.131 176.000 0.021 0.000 0.969 37 Q CA 1.862 57.678 55.803 0.021 0.000 0.838 37 Q CB -1.305 27.443 28.738 0.016 0.000 0.900 37 Q HN 0.099 nan 8.270 nan 0.000 0.436 38 A N -0.604 122.234 122.820 0.029 0.000 1.902 38 A HA -0.132 4.189 4.320 0.001 0.000 0.217 38 A C 2.253 179.862 177.584 0.042 0.000 1.181 38 A CA 1.634 53.690 52.037 0.031 0.000 0.623 38 A CB -0.849 18.176 19.000 0.041 0.000 0.818 38 A HN 0.265 nan 8.150 nan 0.000 0.443 39 V N 0.817 120.773 119.914 0.071 0.000 2.343 39 V HA -0.277 3.844 4.120 0.001 0.000 0.247 39 V C 2.460 178.581 176.094 0.047 0.000 1.051 39 V CA 2.361 64.731 62.300 0.117 0.000 1.036 39 V CB -1.103 30.801 31.823 0.135 0.000 0.654 39 V HN 0.746 nan 8.190 nan 0.000 0.451 40 N N 0.007 118.723 118.700 0.025 0.000 2.069 40 N HA -0.201 4.539 4.740 0.001 0.000 0.191 40 N C 1.915 177.403 175.510 -0.038 0.000 1.031 40 N CA 1.529 54.577 53.050 -0.004 0.000 0.852 40 N CB -0.200 38.288 38.487 0.002 0.000 1.018 40 N HN 0.396 nan 8.380 nan 0.000 0.423 41 Q N -0.099 119.683 119.800 -0.031 0.000 2.124 41 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 41 Q C 2.053 177.999 176.000 -0.091 0.000 0.977 41 Q CA 1.394 57.169 55.803 -0.046 0.000 0.850 41 Q CB -0.581 28.142 28.738 -0.026 0.000 0.901 41 Q HN 0.534 nan 8.270 nan 0.000 0.429 42 A N 0.453 123.200 122.820 -0.122 0.000 1.873 42 A HA -0.114 4.207 4.320 0.001 0.000 0.215 42 A C 2.465 179.823 177.584 -0.376 0.000 1.186 42 A CA 1.479 53.366 52.037 -0.250 0.000 0.616 42 A CB -0.685 18.127 19.000 -0.313 0.000 0.823 42 A HN 0.200 nan 8.150 nan 0.000 0.442 43 V N 0.241 119.944 119.914 -0.351 0.000 2.343 43 V HA -0.292 3.829 4.120 0.001 0.000 0.247 43 V C 2.451 178.430 176.094 -0.192 0.000 1.051 43 V CA 2.414 64.530 62.300 -0.306 0.000 1.036 43 V CB -0.712 31.019 31.823 -0.153 0.000 0.654 43 V HN 0.543 nan 8.190 nan 0.000 0.451 44 K N 0.125 120.444 120.400 -0.136 0.000 2.097 44 K HA -0.107 4.214 4.320 0.001 0.000 0.206 44 K C 2.309 178.841 176.600 -0.114 0.000 1.049 44 K CA 1.398 57.623 56.287 -0.104 0.000 0.933 44 K CB -0.398 32.058 32.500 -0.073 0.000 0.717 44 K HN 0.483 nan 8.250 nan 0.000 0.442 45 A N 1.402 124.149 122.820 -0.123 0.000 1.902 45 A HA -0.143 4.178 4.320 0.001 0.000 0.217 45 A C 2.099 179.613 177.584 -0.117 0.000 1.181 45 A CA 1.270 53.245 52.037 -0.103 0.000 0.623 45 A CB -0.542 18.403 19.000 -0.091 0.000 0.818 45 A HN 0.169 nan 8.150 nan 0.000 0.443 46 I N -0.276 120.196 120.570 -0.164 0.000 2.226 46 I HA -0.267 3.904 4.170 0.001 0.000 0.245 46 I C 2.959 179.005 176.117 -0.118 0.000 1.100 46 I CA 0.991 62.203 61.300 -0.148 0.000 1.374 46 I CB -0.314 37.558 38.000 -0.214 0.000 1.057 46 I HN 0.358 nan 8.210 nan 0.000 0.413 47 A N 1.085 123.830 122.820 -0.125 0.000 1.877 47 A HA -0.170 4.150 4.320 0.001 0.000 0.216 47 A C 2.276 179.779 177.584 -0.135 0.000 1.186 47 A CA 1.552 53.523 52.037 -0.109 0.000 0.620 47 A CB -0.824 18.118 19.000 -0.097 0.000 0.822 47 A HN 0.385 nan 8.150 nan 0.000 0.443 48 I N -0.174 120.297 120.570 -0.165 0.000 2.315 48 I HA -0.244 3.927 4.170 0.001 0.000 0.248 48 I C 2.896 178.790 176.117 -0.372 0.000 1.117 48 I CA 0.920 62.057 61.300 -0.271 0.000 1.404 48 I CB -0.311 37.535 38.000 -0.257 0.000 1.071 48 I HN 0.338 nan 8.210 nan 0.000 0.419 49 A N 1.005 123.708 122.820 -0.196 0.000 1.978 49 A HA -0.216 4.105 4.320 0.001 0.000 0.220 49 A C 2.367 179.918 177.584 -0.054 0.000 1.170 49 A CA 1.454 53.450 52.037 -0.069 0.000 0.636 49 A CB -0.591 18.416 19.000 0.012 0.000 0.810 49 A HN 0.350 nan 8.150 nan 0.000 0.448 50 R N -0.966 119.485 120.500 -0.082 0.000 2.127 50 R HA -0.124 4.217 4.340 0.001 0.000 0.238 50 R C 2.251 178.523 176.300 -0.047 0.000 1.134 50 R CA 1.133 57.206 56.100 -0.044 0.000 0.975 50 R CB -0.542 29.729 30.300 -0.049 0.000 0.865 50 R HN 0.530 nan 8.270 nan 0.000 0.447 51 G N -0.456 108.266 108.800 -0.130 0.000 2.511 51 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 51 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 51 G C 0.780 175.672 174.900 -0.012 0.000 1.133 51 G CA 0.183 45.213 45.100 -0.117 0.000 0.792 51 G HN 0.230 nan 8.290 nan 0.000 0.539 52 Y N 0.583 120.878 120.300 -0.008 0.000 2.516 52 Y HA 0.164 4.715 4.550 0.002 0.000 0.291 52 Y C 2.443 178.341 175.900 -0.004 0.000 1.131 52 Y CA -0.255 57.841 58.100 -0.007 0.000 1.281 52 Y CB -0.013 38.442 38.460 -0.010 0.000 1.013 52 Y HN 0.423 nan 8.280 nan 0.000 0.554 53 I N -4.727 115.930 120.570 0.146 0.000 4.227 53 I HA 0.404 4.575 4.170 0.001 0.000 0.334 53 I C 1.919 178.070 176.117 0.057 0.000 1.341 53 I CA 0.488 61.840 61.300 0.087 0.000 1.123 53 I CB -0.251 37.792 38.000 0.072 0.000 1.097 53 I HN -0.135 nan 8.210 nan 0.000 0.399 54 A N 2.691 125.542 122.820 0.050 0.000 1.902 54 A HA 0.017 4.337 4.320 0.001 0.000 0.217 54 A C 0.229 177.831 177.584 0.030 0.000 1.181 54 A CA 1.700 53.757 52.037 0.033 0.000 0.623 54 A CB -1.844 17.168 19.000 0.020 0.000 0.818 54 A HN 0.376 nan 8.150 nan 0.000 0.443 55 P HA -0.146 nan 4.420 nan 0.000 0.215 55 P C 0.216 177.529 177.300 0.021 0.000 1.157 55 P CA 1.404 64.522 63.100 0.030 0.000 0.874 55 P CB -0.171 31.552 31.700 0.038 0.000 0.790 56 D N -1.163 119.251 120.400 0.024 0.000 2.355 56 D HA -0.028 4.613 4.640 0.001 0.000 0.253 56 D C 0.258 176.564 176.300 0.010 0.000 1.187 56 D CA 0.344 54.353 54.000 0.015 0.000 0.900 56 D CB -1.500 39.310 40.800 0.017 0.000 0.915 56 D HN 0.102 nan 8.370 nan 0.000 0.516 57 N N 0.260 118.966 118.700 0.010 0.000 2.727 57 N HA -0.204 4.536 4.740 0.001 0.000 0.249 57 N C -1.266 174.244 175.510 0.000 0.000 1.048 57 N CA 0.446 53.498 53.050 0.002 0.000 0.714 57 N CB -1.114 37.370 38.487 -0.005 0.000 0.959 57 N HN 0.296 nan 8.380 nan 0.000 0.544 58 L N -0.497 120.735 121.223 0.015 0.000 2.408 58 L HA 0.553 4.893 4.340 0.001 0.000 0.268 58 L C -0.053 176.844 176.870 0.045 0.000 0.986 58 L CA -0.892 53.962 54.840 0.023 0.000 0.820 58 L CB 1.898 43.973 42.059 0.028 0.000 1.303 58 L HN 0.115 nan 8.230 nan 0.000 0.411 59 D N 1.520 121.965 120.400 0.075 0.000 2.727 59 D HA 0.773 5.414 4.640 0.001 0.000 0.264 59 D C -1.361 175.004 176.300 0.109 0.000 1.101 59 D CA -0.221 53.834 54.000 0.091 0.000 1.122 59 D CB 2.199 43.074 40.800 0.125 0.000 1.390 59 D HN 0.243 nan 8.370 nan 0.000 0.606 60 L N -1.336 119.931 121.223 0.073 0.000 2.409 60 L HA 0.844 5.185 4.340 0.001 0.000 0.255 60 L C -0.959 175.901 176.870 -0.016 0.000 1.027 60 L CA -1.147 53.721 54.840 0.047 0.000 0.834 60 L CB 1.430 43.505 42.059 0.027 0.000 1.426 60 L HN 0.166 nan 8.230 nan 0.000 0.411 61 V N -1.272 118.620 119.914 -0.037 0.000 2.876 61 V HA 0.962 5.082 4.120 0.001 0.000 0.312 61 V C -0.656 175.426 176.094 -0.021 0.000 1.085 61 V CA -0.710 61.541 62.300 -0.081 0.000 0.945 61 V CB 1.625 33.346 31.823 -0.170 0.000 1.017 61 V HN 0.723 nan 8.190 nan 0.000 0.428 62 V N 2.633 122.545 119.914 -0.004 0.000 2.823 62 V HA 0.643 4.764 4.120 0.001 0.000 0.312 62 V C -0.356 175.758 176.094 0.033 0.000 1.072 62 V CA -0.776 61.553 62.300 0.048 0.000 0.937 62 V CB 2.168 34.056 31.823 0.108 0.000 1.013 62 V HN 0.984 nan 8.190 nan 0.000 0.430 63 K N 4.272 124.691 120.400 0.032 0.000 2.579 63 K HA 0.500 4.820 4.320 0.001 0.000 0.250 63 K C -2.887 173.673 176.600 -0.068 0.000 0.952 63 K CA -1.479 54.797 56.287 -0.017 0.000 0.857 63 K CB 2.606 35.093 32.500 -0.022 0.000 1.123 63 K HN 0.423 nan 8.250 nan 0.000 0.433 64 P HA 0.469 nan 4.420 nan 0.000 0.282 64 P C -1.354 175.742 177.300 -0.340 0.000 1.259 64 P CA -0.630 62.238 63.100 -0.387 0.000 0.826 64 P CB 1.647 33.060 31.700 -0.478 0.000 1.064 65 A N 1.052 123.611 122.820 -0.435 0.000 2.605 65 A HA 0.639 4.960 4.320 0.001 0.000 0.294 65 A C -1.373 175.994 177.584 -0.361 0.000 1.062 65 A CA -0.530 51.324 52.037 -0.305 0.000 0.682 65 A CB 0.508 19.425 19.000 -0.139 0.000 1.278 65 A HN 0.286 nan 8.150 nan 0.000 0.410 66 F N 0.338 120.223 119.950 -0.109 0.000 2.389 66 F HA 0.593 5.120 4.527 -0.000 0.000 0.337 66 F C 0.616 176.376 175.800 -0.066 0.000 1.112 66 F CA 0.164 58.112 58.000 -0.087 0.000 1.192 66 F CB 1.791 40.754 39.000 -0.062 0.000 1.185 66 F HN 0.449 nan 8.300 nan 0.000 0.552 67 V N 3.318 123.316 119.914 0.140 0.000 2.932 67 V HA 0.392 4.513 4.120 0.001 0.000 0.307 67 V C -1.228 174.907 176.094 0.069 0.000 1.147 67 V CA -1.031 61.312 62.300 0.072 0.000 0.951 67 V CB 2.202 34.039 31.823 0.024 0.000 1.031 67 V HN 0.692 nan 8.190 nan 0.000 0.426 68 K N 5.940 126.367 120.400 0.046 0.000 2.227 68 K HA 0.663 4.984 4.320 0.001 0.000 0.280 68 K C -1.112 175.504 176.600 0.027 0.000 1.041 68 K CA -0.285 56.022 56.287 0.033 0.000 0.905 68 K CB 1.306 33.818 32.500 0.019 0.000 1.068 68 K HN 0.527 nan 8.250 nan 0.000 0.470 69 L N 1.818 123.057 121.223 0.027 0.000 2.323 69 L HA 0.434 4.775 4.340 0.001 0.000 0.265 69 L C -0.304 176.577 176.870 0.019 0.000 1.012 69 L CA -0.953 53.901 54.840 0.023 0.000 0.820 69 L CB 2.023 44.098 42.059 0.027 0.000 1.334 69 L HN 0.572 nan 8.230 nan 0.000 0.427 70 E N 1.739 121.949 120.200 0.016 0.000 2.156 70 E HA 0.526 4.877 4.350 0.001 0.000 0.279 70 E C -1.463 175.145 176.600 0.014 0.000 0.965 70 E CA -0.421 55.987 56.400 0.013 0.000 0.789 70 E CB 1.247 30.954 29.700 0.011 0.000 1.098 70 E HN 0.387 nan 8.360 nan 0.000 0.397 71 L N 5.316 126.547 121.223 0.013 0.000 2.377 71 L HA 0.320 4.661 4.340 0.001 0.000 0.270 71 L C 0.336 177.213 176.870 0.011 0.000 0.991 71 L CA -0.332 54.516 54.840 0.013 0.000 0.851 71 L CB 0.898 42.966 42.059 0.015 0.000 1.218 71 L HN 0.881 nan 8.230 nan 0.000 0.420 72 E N 1.732 121.938 120.200 0.010 0.000 3.213 72 E HA -0.329 4.021 4.350 0.001 0.000 0.374 72 E C 0.220 176.824 176.600 0.007 0.000 1.500 72 E CA 1.793 58.197 56.400 0.008 0.000 1.497 72 E CB -0.603 29.101 29.700 0.008 0.000 1.692 72 E HN 0.920 nan 8.360 nan 0.000 0.494 73 N N 2.371 121.074 118.700 0.006 0.000 2.276 73 N HA 0.056 4.797 4.740 0.001 0.000 0.212 73 N C -0.503 175.010 175.510 0.005 0.000 1.127 73 N CA 0.484 53.538 53.050 0.005 0.000 0.834 73 N CB 0.316 38.806 38.487 0.004 0.000 1.014 73 N HN 0.274 nan 8.380 nan 0.000 0.491 74 E N 0.348 120.552 120.200 0.007 0.000 2.207 74 E HA 0.220 4.570 4.350 0.001 0.000 0.270 74 E C -1.171 175.434 176.600 0.008 0.000 0.927 74 E CA -0.701 55.703 56.400 0.007 0.000 0.799 74 E CB 2.020 31.725 29.700 0.008 0.000 1.172 74 E HN 0.244 nan 8.360 nan 0.000 0.404 75 E N 2.620 122.825 120.200 0.007 0.000 2.197 75 E HA 0.242 4.593 4.350 0.001 0.000 0.281 75 E C -0.840 175.766 176.600 0.010 0.000 0.995 75 E CA -0.701 55.704 56.400 0.008 0.000 0.808 75 E CB 0.681 30.384 29.700 0.005 0.000 1.093 75 E HN 0.224 nan 8.360 nan 0.000 0.394 76 R N 2.122 122.632 120.500 0.016 0.000 2.673 76 R HA 0.282 4.623 4.340 0.001 0.000 0.281 76 R C -0.884 175.436 176.300 0.032 0.000 0.991 76 R CA -0.796 55.317 56.100 0.022 0.000 0.896 76 R CB 1.667 31.982 30.300 0.025 0.000 1.201 76 R HN 0.743 nan 8.270 nan 0.000 0.457 77 T N -0.826 113.751 114.554 0.038 0.000 2.780 77 T HA 0.721 5.072 4.350 0.001 0.000 0.294 77 T C 0.145 174.907 174.700 0.103 0.000 0.949 77 T CA -0.502 61.640 62.100 0.069 0.000 1.074 77 T CB 1.316 70.213 68.868 0.048 0.000 0.910 77 T HN 0.608 nan 8.240 nan 0.000 0.501 78 A N 3.776 126.663 122.820 0.111 0.000 2.437 78 A HA 0.872 5.193 4.320 0.001 0.000 0.288 78 A C -0.873 176.738 177.584 0.045 0.000 1.201 78 A CA -1.180 50.905 52.037 0.080 0.000 0.795 78 A CB 1.289 20.319 19.000 0.049 0.000 1.359 78 A HN 0.871 nan 8.150 nan 0.000 0.435 79 L N 0.654 121.848 121.223 -0.048 0.000 2.346 79 L HA 0.563 4.904 4.340 0.001 0.000 0.276 79 L C -0.101 176.624 176.870 -0.242 0.000 1.006 79 L CA -0.577 54.106 54.840 -0.261 0.000 0.817 79 L CB 1.999 43.850 42.059 -0.348 0.000 1.272 79 L HN 0.891 nan 8.230 nan 0.000 0.421 80 K N 1.832 122.013 120.400 -0.365 0.000 2.375 80 K HA 0.644 4.965 4.320 0.001 0.000 0.249 80 K C -1.684 174.665 176.600 -0.418 0.000 0.942 80 K CA -0.609 55.551 56.287 -0.212 0.000 0.806 80 K CB 1.981 34.435 32.500 -0.077 0.000 1.227 80 K HN 0.189 nan 8.250 nan 0.000 0.430 81 F N 1.110 121.029 119.950 -0.051 0.000 2.427 81 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 81 F C -0.380 175.400 175.800 -0.032 0.000 1.125 81 F CA -0.725 57.245 58.000 -0.049 0.000 0.989 81 F CB 2.292 41.265 39.000 -0.045 0.000 1.165 81 F HN 0.439 nan 8.300 nan 0.000 0.442 82 S N 4.866 120.623 115.700 0.094 0.000 2.452 82 S HA 0.606 5.077 4.470 0.001 0.000 0.284 82 S C -0.203 174.441 174.600 0.073 0.000 1.171 82 S CA -0.466 57.771 58.200 0.062 0.000 1.064 82 S CB 0.304 63.518 63.200 0.022 0.000 0.967 82 S HN 0.386 nan 8.310 nan 0.000 0.484 83 I N 2.792 123.401 120.570 0.066 0.000 2.406 83 I HA 0.583 4.753 4.170 0.001 0.000 0.290 83 I C 0.201 176.341 176.117 0.038 0.000 0.999 83 I CA -0.639 60.691 61.300 0.050 0.000 1.124 83 I CB 1.451 39.477 38.000 0.043 0.000 1.289 83 I HN 0.539 nan 8.210 nan 0.000 0.441 84 K N 4.154 124.575 120.400 0.034 0.000 2.316 84 K HA 0.897 5.218 4.320 0.001 0.000 0.251 84 K C -0.390 176.245 176.600 0.059 0.000 0.934 84 K CA -0.557 55.756 56.287 0.042 0.000 0.802 84 K CB 1.826 34.350 32.500 0.041 0.000 1.171 84 K HN 0.786 nan 8.250 nan 0.000 0.426 85 A N 1.243 124.102 122.820 0.064 0.000 2.425 85 A HA 0.518 4.839 4.320 0.001 0.000 0.249 85 A C -0.230 177.436 177.584 0.136 0.000 1.084 85 A CA 0.229 52.315 52.037 0.081 0.000 0.781 85 A CB -0.202 18.830 19.000 0.054 0.000 1.019 85 A HN 1.111 nan 8.150 nan 0.000 0.490 86 H N 2.096 121.172 119.070 0.010 0.000 3.092 86 H HA 0.474 5.031 4.556 0.002 0.000 0.308 86 H C -2.960 172.372 175.328 0.007 0.000 1.047 86 H CA -1.710 54.343 56.048 0.008 0.000 1.466 86 H CB 1.262 31.029 29.762 0.008 0.000 1.597 86 H HN 0.348 nan 8.280 nan 0.000 0.512 87 P HA -0.080 nan 4.420 nan 0.000 0.262 87 P C 0.456 177.640 177.300 -0.193 0.000 1.199 87 P CA 0.151 63.173 63.100 -0.130 0.000 0.763 87 P CB 0.394 32.026 31.700 -0.113 0.000 0.790 88 L N 3.158 124.342 121.223 -0.064 0.000 2.552 88 L HA -0.127 4.214 4.340 0.001 0.000 0.315 88 L C 1.269 178.111 176.870 -0.046 0.000 1.301 88 L CA 1.221 56.050 54.840 -0.019 0.000 0.840 88 L CB 0.173 42.235 42.059 0.004 0.000 1.067 88 L HN 0.587 nan 8.230 nan 0.000 0.558 89 E N 0.087 120.288 120.200 0.002 0.000 2.446 89 E HA 0.638 4.988 4.350 0.001 0.000 0.269 89 E C -1.367 175.241 176.600 0.013 0.000 0.977 89 E CA -0.784 55.616 56.400 0.001 0.000 0.854 89 E CB 1.930 31.644 29.700 0.023 0.000 1.545 89 E HN 0.551 nan 8.360 nan 0.000 0.448 90 T N 0.000 114.561 114.554 0.011 0.000 3.816 90 T HA 0.000 4.351 4.350 0.001 0.000 0.228 90 T CA 0.000 62.106 62.100 0.010 0.000 1.349 90 T CB 0.000 68.871 68.868 0.004 0.000 0.612 90 T HN 0.000 nan 8.240 nan 0.000 0.658