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 2eky_1_E DATA FIRST_RESID 3 DATA SEQUENCE FMRKVVAEVS IIPLGKGASV SKYVKKAIEV FKKYDLKVET NAMGTVLEGD DATA SEQUENCE LDEILKAFKE AHSTVLNDVD RVVSSLKIDE RKDKENTIER KLKAIGEL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.806 175.800 0.010 0.000 0.967 3 F CA 0.000 58.005 58.000 0.008 0.000 1.383 3 F CB 0.000 39.005 39.000 0.009 0.000 1.145 4 M N -1.173 118.488 119.600 0.101 0.000 2.682 4 M HA 0.593 5.074 4.480 0.000 0.000 0.272 4 M C -1.134 175.185 176.300 0.032 0.000 1.232 4 M CA -0.938 54.405 55.300 0.073 0.000 0.849 4 M CB 2.593 35.232 32.600 0.065 0.000 1.695 4 M HN 0.055 nan 8.290 nan 0.000 0.481 5 R N 2.015 122.532 120.500 0.027 0.000 2.522 5 R HA 0.360 4.700 4.340 0.000 0.000 0.290 5 R C -0.887 175.413 176.300 -0.000 0.000 1.216 5 R CA -0.354 55.752 56.100 0.009 0.000 1.250 5 R CB 0.632 30.938 30.300 0.010 0.000 1.143 5 R HN 0.769 nan 8.270 nan 0.000 0.553 6 K N 3.357 123.752 120.400 -0.008 0.000 2.350 6 K HA 0.186 4.506 4.320 0.000 0.000 0.279 6 K C -0.473 176.113 176.600 -0.023 0.000 1.027 6 K CA -0.370 55.908 56.287 -0.014 0.000 0.969 6 K CB 0.857 33.346 32.500 -0.018 0.000 0.954 6 K HN 0.377 nan 8.250 nan 0.000 0.474 7 V N 0.286 120.182 119.914 -0.029 0.000 3.206 7 V HA 0.611 4.731 4.120 0.000 0.000 0.305 7 V C -1.203 174.863 176.094 -0.047 0.000 1.257 7 V CA -1.058 61.219 62.300 -0.039 0.000 1.057 7 V CB 1.944 33.739 31.823 -0.047 0.000 1.075 7 V HN 0.423 nan 8.190 nan 0.000 0.443 8 V N 1.388 121.270 119.914 -0.053 0.000 2.513 8 V HA 0.988 5.108 4.120 0.000 0.000 0.299 8 V C 0.449 176.497 176.094 -0.077 0.000 1.035 8 V CA 0.430 62.694 62.300 -0.060 0.000 0.889 8 V CB 1.069 32.862 31.823 -0.049 0.000 0.988 8 V HN 1.611 nan 8.190 nan 0.000 0.440 9 A N 3.718 126.480 122.820 -0.097 0.000 2.569 9 A HA 0.927 5.247 4.320 0.000 0.000 0.290 9 A C -1.047 176.460 177.584 -0.128 0.000 1.136 9 A CA -0.647 51.318 52.037 -0.120 0.000 0.710 9 A CB 2.103 21.013 19.000 -0.150 0.000 1.303 9 A HN 0.781 nan 8.150 nan 0.000 0.413 10 E N 0.125 120.247 120.200 -0.130 0.000 2.275 10 E HA 0.594 4.944 4.350 0.000 0.000 0.270 10 E C -1.981 174.557 176.600 -0.102 0.000 0.882 10 E CA -0.474 55.860 56.400 -0.109 0.000 0.758 10 E CB 2.133 31.793 29.700 -0.068 0.000 1.195 10 E HN 0.454 nan 8.360 nan 0.000 0.419 11 V N 3.028 122.898 119.914 -0.073 0.000 2.555 11 V HA 0.533 4.653 4.120 0.000 0.000 0.302 11 V C -0.588 175.589 176.094 0.138 0.000 1.038 11 V CA -0.573 61.762 62.300 0.058 0.000 0.887 11 V CB 1.789 33.695 31.823 0.138 0.000 0.991 11 V HN 0.736 nan 8.190 nan 0.000 0.434 12 S N 5.175 120.986 115.700 0.184 0.000 2.557 12 S HA 0.800 5.270 4.470 0.000 0.000 0.291 12 S C -1.099 173.625 174.600 0.206 0.000 1.116 12 S CA -0.654 57.645 58.200 0.165 0.000 0.992 12 S CB 1.482 64.744 63.200 0.104 0.000 1.028 12 S HN 0.494 nan 8.310 nan 0.000 0.484 13 I N 3.248 123.929 120.570 0.185 0.000 2.418 13 I HA 0.435 4.605 4.170 0.000 0.000 0.287 13 I C -0.883 175.304 176.117 0.117 0.000 1.008 13 I CA -0.834 60.565 61.300 0.164 0.000 1.104 13 I CB 1.729 39.819 38.000 0.150 0.000 1.264 13 I HN 0.632 nan 8.210 nan 0.000 0.438 14 I N 8.469 129.102 120.570 0.105 0.000 2.371 14 I HA 0.301 4.471 4.170 0.000 0.000 0.282 14 I C -2.288 173.868 176.117 0.065 0.000 1.031 14 I CA -1.803 59.545 61.300 0.080 0.000 1.180 14 I CB 1.263 39.306 38.000 0.072 0.000 1.336 14 I HN 0.234 nan 8.210 nan 0.000 0.467 15 P HA 0.245 nan 4.420 nan 0.000 0.286 15 P C -0.814 176.511 177.300 0.041 0.000 1.269 15 P CA -0.284 62.841 63.100 0.041 0.000 0.787 15 P CB 1.344 33.094 31.700 0.084 0.000 0.920 16 L N 3.483 124.714 121.223 0.013 0.000 2.321 16 L HA 0.493 4.833 4.340 0.000 0.000 0.272 16 L C 1.070 177.940 176.870 0.000 0.000 1.050 16 L CA -0.251 54.598 54.840 0.015 0.000 0.893 16 L CB 0.901 42.967 42.059 0.011 0.000 1.272 16 L HN 0.456 nan 8.230 nan 0.000 0.435 17 G N 1.186 110.000 108.800 0.023 0.000 2.597 17 G HA2 0.398 4.358 3.960 0.000 0.000 0.317 17 G HA3 0.398 4.358 3.960 0.000 0.000 0.317 17 G C 0.226 175.143 174.900 0.028 0.000 1.230 17 G CA -0.495 44.616 45.100 0.018 0.000 0.996 17 G HN 0.477 nan 8.290 nan 0.000 0.490 18 K N -0.497 119.917 120.400 0.024 0.000 2.417 18 K HA 0.166 4.486 4.320 0.000 0.000 0.196 18 K C 1.041 177.662 176.600 0.034 0.000 1.023 18 K CA 0.041 56.341 56.287 0.022 0.000 1.122 18 K CB 0.650 33.157 32.500 0.012 0.000 0.850 18 K HN 0.412 nan 8.250 nan 0.000 0.521 19 G N -0.354 108.480 108.800 0.056 0.000 2.441 19 G HA2 0.399 4.359 3.960 0.000 0.000 0.334 19 G HA3 0.399 4.359 3.960 0.000 0.000 0.334 19 G C 0.588 175.517 174.900 0.049 0.000 1.161 19 G CA -0.518 44.617 45.100 0.058 0.000 0.935 19 G HN 0.071 nan 8.290 nan 0.000 0.488 20 A N 0.445 123.282 122.820 0.030 0.000 2.121 20 A HA 0.341 4.661 4.320 0.000 0.000 0.218 20 A C 1.349 178.941 177.584 0.014 0.000 1.154 20 A CA 0.997 53.046 52.037 0.020 0.000 0.679 20 A CB -0.064 18.943 19.000 0.010 0.000 0.795 20 A HN 0.499 nan 8.150 nan 0.000 0.458 21 S N -1.567 114.138 115.700 0.008 0.000 2.526 21 S HA 0.470 4.940 4.470 0.000 0.000 0.293 21 S C 0.167 174.744 174.600 -0.038 0.000 1.092 21 S CA 0.034 58.219 58.200 -0.025 0.000 0.980 21 S CB 2.006 65.169 63.200 -0.062 0.000 1.048 21 S HN 0.727 nan 8.310 nan 0.000 0.483 22 V N -0.395 119.492 119.914 -0.046 0.000 3.372 22 V HA 0.186 4.306 4.120 0.000 0.000 0.304 22 V C 1.416 177.438 176.094 -0.120 0.000 1.530 22 V CA 0.305 62.592 62.300 -0.022 0.000 1.080 22 V CB -0.206 31.733 31.823 0.193 0.000 0.929 22 V HN 0.789 nan 8.190 nan 0.000 0.455 23 S N 0.868 116.486 115.700 -0.138 0.000 2.399 23 S HA -0.250 4.220 4.470 0.000 0.000 0.231 23 S C 1.855 176.360 174.600 -0.158 0.000 1.022 23 S CA 1.855 59.994 58.200 -0.101 0.000 0.983 23 S CB -0.462 62.693 63.200 -0.075 0.000 0.803 23 S HN 0.732 nan 8.310 nan 0.000 0.480 24 K N 0.202 120.405 120.400 -0.329 0.000 2.057 24 K HA -0.152 4.169 4.320 0.000 0.000 0.207 24 K C 1.748 178.210 176.600 -0.231 0.000 1.049 24 K CA 1.579 57.664 56.287 -0.336 0.000 0.931 24 K CB -0.317 31.882 32.500 -0.502 0.000 0.714 24 K HN 0.492 nan 8.250 nan 0.000 0.440 25 Y N 0.306 120.591 120.300 -0.025 0.000 2.220 25 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 25 Y C 2.301 178.173 175.900 -0.045 0.000 1.129 25 Y CA 0.394 58.471 58.100 -0.040 0.000 1.161 25 Y CB -0.833 37.602 38.460 -0.041 0.000 0.997 25 Y HN -0.172 nan 8.280 nan 0.000 0.522 26 V N 0.639 120.610 119.914 0.095 0.000 2.407 26 V HA -0.303 3.817 4.120 0.000 0.000 0.248 26 V C 2.446 178.550 176.094 0.016 0.000 1.055 26 V CA 2.069 64.401 62.300 0.053 0.000 1.049 26 V CB -0.614 31.242 31.823 0.055 0.000 0.662 26 V HN 0.356 nan 8.190 nan 0.000 0.455 27 K N 0.490 120.891 120.400 0.002 0.000 2.032 27 K HA -0.246 4.074 4.320 0.000 0.000 0.209 27 K C 2.233 178.821 176.600 -0.020 0.000 1.048 27 K CA 1.797 58.080 56.287 -0.006 0.000 0.927 27 K CB -0.166 32.321 32.500 -0.022 0.000 0.712 27 K HN 0.397 nan 8.250 nan 0.000 0.441 28 K N 0.009 120.401 120.400 -0.014 0.000 2.103 28 K HA -0.152 4.168 4.320 0.000 0.000 0.207 28 K C 2.150 178.688 176.600 -0.103 0.000 1.048 28 K CA 1.313 57.582 56.287 -0.030 0.000 0.930 28 K CB -0.177 32.329 32.500 0.010 0.000 0.716 28 K HN 0.253 nan 8.250 nan 0.000 0.444 29 A N 1.393 124.128 122.820 -0.141 0.000 1.902 29 A HA -0.135 4.185 4.320 0.000 0.000 0.217 29 A C 2.103 179.319 177.584 -0.613 0.000 1.181 29 A CA 1.249 53.083 52.037 -0.338 0.000 0.623 29 A CB -0.521 18.331 19.000 -0.245 0.000 0.818 29 A HN 0.178 nan 8.150 nan 0.000 0.443 30 I N -0.197 120.205 120.570 -0.280 0.000 2.315 30 I HA -0.197 3.973 4.170 0.000 0.000 0.248 30 I C 2.274 178.374 176.117 -0.028 0.000 1.117 30 I CA 1.056 62.315 61.300 -0.069 0.000 1.404 30 I CB -0.321 37.749 38.000 0.117 0.000 1.071 30 I HN 0.307 nan 8.210 nan 0.000 0.419 31 E N 0.531 120.697 120.200 -0.055 0.000 2.110 31 E HA -0.147 4.204 4.350 0.000 0.000 0.193 31 E C 2.463 179.063 176.600 0.000 0.000 0.988 31 E CA 1.034 57.431 56.400 -0.004 0.000 0.804 31 E CB -0.432 29.261 29.700 -0.013 0.000 0.745 31 E HN 0.333 nan 8.360 nan 0.000 0.458 32 V N 1.284 121.141 119.914 -0.095 0.000 2.295 32 V HA -0.254 3.866 4.120 0.000 0.000 0.246 32 V C 2.156 178.360 176.094 0.184 0.000 1.049 32 V CA 1.681 63.972 62.300 -0.015 0.000 1.024 32 V CB -0.663 31.084 31.823 -0.127 0.000 0.648 32 V HN 0.073 nan 8.190 nan 0.000 0.447 33 F N 0.882 120.938 119.950 0.176 0.000 2.091 33 F HA -0.199 4.328 4.527 0.000 0.000 0.299 33 F C 2.309 178.241 175.800 0.219 0.000 1.103 33 F CA 1.427 59.535 58.000 0.180 0.000 1.228 33 F CB -1.079 37.981 39.000 0.099 0.000 0.984 33 F HN 0.111 nan 8.300 nan 0.000 0.477 34 K N 0.167 120.769 120.400 0.336 0.000 2.442 34 K HA -0.159 4.161 4.320 0.000 0.000 0.199 34 K C 1.775 178.470 176.600 0.159 0.000 1.044 34 K CA 0.881 57.294 56.287 0.210 0.000 0.941 34 K CB -0.200 32.384 32.500 0.140 0.000 0.759 34 K HN 0.309 nan 8.250 nan 0.000 0.472 35 K N -0.246 120.252 120.400 0.164 0.000 2.296 35 K HA -0.028 4.292 4.320 0.000 0.000 0.200 35 K C 0.259 176.808 176.600 -0.085 0.000 1.048 35 K CA 0.676 56.962 56.287 -0.000 0.000 0.966 35 K CB 0.128 32.564 32.500 -0.105 0.000 0.754 35 K HN 0.047 nan 8.250 nan 0.000 0.466 36 Y N 0.798 121.153 120.300 0.092 0.000 2.392 36 Y HA 0.052 4.602 4.550 0.001 0.000 0.323 36 Y C 0.516 176.458 175.900 0.070 0.000 1.291 36 Y CA -1.168 56.982 58.100 0.084 0.000 1.345 36 Y CB 0.423 38.948 38.460 0.108 0.000 1.320 36 Y HN -0.135 nan 8.280 nan 0.000 0.518 37 D N 1.732 122.263 120.400 0.218 0.000 2.608 37 D HA 0.301 4.941 4.640 0.000 0.000 0.224 37 D C -1.371 175.003 176.300 0.122 0.000 1.123 37 D CA 0.421 54.500 54.000 0.132 0.000 1.030 37 D CB -0.928 39.933 40.800 0.102 0.000 1.093 37 D HN 0.378 nan 8.370 nan 0.000 0.497 38 L N 1.229 122.524 121.223 0.120 0.000 2.424 38 L HA 0.454 4.794 4.340 0.000 0.000 0.258 38 L C 0.211 177.114 176.870 0.055 0.000 0.995 38 L CA -1.154 53.731 54.840 0.075 0.000 0.821 38 L CB 2.203 44.304 42.059 0.069 0.000 1.383 38 L HN -0.190 nan 8.230 nan 0.000 0.410 39 K N 1.346 121.760 120.400 0.023 0.000 2.258 39 K HA 0.511 4.831 4.320 0.000 0.000 0.284 39 K C -1.147 175.454 176.600 0.001 0.000 1.051 39 K CA -0.438 55.859 56.287 0.016 0.000 0.923 39 K CB 1.644 34.146 32.500 0.003 0.000 1.046 39 K HN 0.225 nan 8.250 nan 0.000 0.474 40 V N 3.986 123.911 119.914 0.019 0.000 2.409 40 V HA 0.206 4.326 4.120 0.000 0.000 0.291 40 V C -0.417 175.687 176.094 0.016 0.000 1.020 40 V CA -0.720 61.587 62.300 0.012 0.000 0.848 40 V CB 1.483 33.355 31.823 0.081 0.000 0.990 40 V HN 0.672 nan 8.190 nan 0.000 0.430 41 E N 2.790 122.985 120.200 -0.008 0.000 2.331 41 E HA 0.335 4.685 4.350 0.000 0.000 0.243 41 E C -0.422 176.182 176.600 0.007 0.000 0.925 41 E CA -0.348 56.054 56.400 0.003 0.000 0.760 41 E CB 1.939 31.634 29.700 -0.008 0.000 1.254 41 E HN 0.592 nan 8.360 nan 0.000 0.419 42 T N 2.941 117.516 114.554 0.034 0.000 2.897 42 T HA 0.311 4.661 4.350 0.000 0.000 0.294 42 T C 0.446 175.166 174.700 0.034 0.000 1.004 42 T CA -0.393 61.736 62.100 0.048 0.000 1.106 42 T CB 0.421 69.337 68.868 0.080 0.000 0.949 42 T HN 0.481 nan 8.240 nan 0.000 0.520 43 N N 0.449 119.169 118.700 0.033 0.000 2.966 43 N HA 0.617 5.357 4.740 0.000 0.000 0.314 43 N C 0.701 176.230 175.510 0.032 0.000 1.397 43 N CA -0.842 52.223 53.050 0.025 0.000 0.776 43 N CB 0.543 39.039 38.487 0.015 0.000 1.576 43 N HN 0.385 nan 8.380 nan 0.000 0.592 44 A N -0.918 121.917 122.820 0.026 0.000 2.209 44 A HA 0.092 4.412 4.320 0.000 0.000 0.212 44 A C 0.925 178.528 177.584 0.032 0.000 1.158 44 A CA 0.868 52.921 52.037 0.027 0.000 0.742 44 A CB -0.583 18.430 19.000 0.020 0.000 0.790 44 A HN 0.602 nan 8.150 nan 0.000 0.472 45 M N -1.650 117.970 119.600 0.033 0.000 2.300 45 M HA 0.276 4.756 4.480 0.000 0.000 0.313 45 M C 0.633 176.961 176.300 0.047 0.000 0.988 45 M CA 0.832 56.154 55.300 0.036 0.000 1.012 45 M CB 0.286 32.901 32.600 0.026 0.000 1.586 45 M HN 0.389 nan 8.290 nan 0.000 0.562 46 G N -0.121 108.711 108.800 0.053 0.000 2.315 46 G HA2 0.352 4.313 3.960 0.000 0.000 0.294 46 G HA3 0.352 4.313 3.960 0.000 0.000 0.294 46 G C -1.590 173.343 174.900 0.056 0.000 1.300 46 G CA -0.540 44.600 45.100 0.067 0.000 0.843 46 G HN -0.063 nan 8.290 nan 0.000 0.527 47 T N 0.288 114.864 114.554 0.036 0.000 2.812 47 T HA 0.579 4.929 4.350 0.000 0.000 0.282 47 T C -0.238 174.387 174.700 -0.125 0.000 0.990 47 T CA -0.349 61.736 62.100 -0.024 0.000 0.960 47 T CB 1.760 70.627 68.868 -0.000 0.000 0.948 47 T HN 0.575 nan 8.240 nan 0.000 0.438 48 V N 5.167 125.023 119.914 -0.097 0.000 2.498 48 V HA 0.486 4.606 4.120 0.000 0.000 0.279 48 V C -0.145 175.863 176.094 -0.144 0.000 1.048 48 V CA -0.507 61.728 62.300 -0.109 0.000 0.967 48 V CB 0.901 32.686 31.823 -0.063 0.000 0.988 48 V HN 0.676 nan 8.190 nan 0.000 0.473 49 L N 4.343 125.466 121.223 -0.166 0.000 2.354 49 L HA 0.698 5.038 4.340 0.000 0.000 0.269 49 L C -0.317 176.493 176.870 -0.100 0.000 1.005 49 L CA -0.479 54.265 54.840 -0.161 0.000 0.819 49 L CB 2.191 44.102 42.059 -0.247 0.000 1.311 49 L HN 0.620 nan 8.230 nan 0.000 0.423 50 E N 1.183 121.344 120.200 -0.065 0.000 2.246 50 E HA 0.710 5.061 4.350 0.000 0.000 0.266 50 E C -0.796 175.790 176.600 -0.023 0.000 0.880 50 E CA -0.380 55.994 56.400 -0.042 0.000 0.762 50 E CB 2.307 31.989 29.700 -0.030 0.000 1.180 50 E HN 0.784 nan 8.360 nan 0.000 0.416 51 G N 3.322 112.110 108.800 -0.020 0.000 2.333 51 G HA2 0.009 3.969 3.960 0.000 0.000 0.288 51 G HA3 0.009 3.969 3.960 0.000 0.000 0.288 51 G C -1.424 173.476 174.900 -0.000 0.000 1.286 51 G CA -0.719 44.382 45.100 0.001 0.000 0.865 51 G HN 0.611 nan 8.290 nan 0.000 0.506 52 D N -0.616 119.796 120.400 0.019 0.000 2.455 52 D HA 0.256 4.896 4.640 0.000 0.000 0.241 52 D C 1.771 178.073 176.300 0.004 0.000 1.138 52 D CA -0.257 53.755 54.000 0.020 0.000 0.877 52 D CB 1.075 41.902 40.800 0.044 0.000 1.187 52 D HN 0.429 nan 8.370 nan 0.000 0.451 53 L N 3.667 124.888 121.223 -0.004 0.000 2.012 53 L HA -0.167 4.173 4.340 0.000 0.000 0.210 53 L C 1.382 178.246 176.870 -0.010 0.000 1.073 53 L CA 1.931 56.760 54.840 -0.019 0.000 0.748 53 L CB -0.622 41.426 42.059 -0.019 0.000 0.891 53 L HN 0.556 nan 8.230 nan 0.000 0.431 54 D N -0.740 119.667 120.400 0.011 0.000 2.144 54 D HA -0.217 4.423 4.640 0.000 0.000 0.199 54 D C 2.070 178.388 176.300 0.030 0.000 0.984 54 D CA 1.344 55.359 54.000 0.024 0.000 0.834 54 D CB 0.063 40.886 40.800 0.038 0.000 0.955 54 D HN 0.489 nan 8.370 nan 0.000 0.465 55 E N 0.743 120.967 120.200 0.039 0.000 2.077 55 E HA -0.112 4.238 4.350 0.000 0.000 0.193 55 E C 2.175 178.741 176.600 -0.057 0.000 0.989 55 E CA 0.722 57.154 56.400 0.054 0.000 0.800 55 E CB -0.257 29.502 29.700 0.099 0.000 0.746 55 E HN 0.265 nan 8.360 nan 0.000 0.452 56 I N 0.079 120.620 120.570 -0.049 0.000 2.252 56 I HA -0.250 3.921 4.170 0.000 0.000 0.245 56 I C 2.191 178.286 176.117 -0.037 0.000 1.102 56 I CA 0.752 62.005 61.300 -0.078 0.000 1.385 56 I CB -0.185 37.764 38.000 -0.085 0.000 1.064 56 I HN 0.182 nan 8.210 nan 0.000 0.414 57 L N 0.396 121.611 121.223 -0.013 0.000 2.046 57 L HA -0.229 4.111 4.340 0.000 0.000 0.208 57 L C 2.564 179.486 176.870 0.088 0.000 1.077 57 L CA 1.526 56.398 54.840 0.054 0.000 0.747 57 L CB -0.509 41.570 42.059 0.033 0.000 0.896 57 L HN 0.175 nan 8.230 nan 0.000 0.432 58 K N -0.191 120.209 120.400 0.001 0.000 2.057 58 K HA -0.097 4.223 4.320 0.000 0.000 0.206 58 K C 2.241 178.732 176.600 -0.183 0.000 1.050 58 K CA 1.223 57.498 56.287 -0.021 0.000 0.935 58 K CB -0.199 32.334 32.500 0.055 0.000 0.715 58 K HN 0.265 nan 8.250 nan 0.000 0.439 59 A N 1.240 123.764 122.820 -0.494 0.000 1.902 59 A HA -0.186 4.134 4.320 0.000 0.000 0.217 59 A C 1.973 179.586 177.584 0.049 0.000 1.181 59 A CA 1.177 52.853 52.037 -0.603 0.000 0.623 59 A CB -0.673 17.999 19.000 -0.546 0.000 0.818 59 A HN 0.351 nan 8.150 nan 0.000 0.443 60 F N 0.929 120.879 119.950 0.000 0.000 2.069 60 F HA -0.188 4.339 4.527 0.000 0.000 0.298 60 F C 2.190 178.049 175.800 0.098 0.000 1.113 60 F CA 2.324 60.392 58.000 0.113 0.000 1.214 60 F CB -0.352 38.663 39.000 0.025 0.000 0.978 60 F HN 0.237 nan 8.300 nan 0.000 0.474 61 K N 0.250 120.630 120.400 -0.034 0.000 2.063 61 K HA -0.267 4.053 4.320 0.000 0.000 0.208 61 K C 2.273 178.839 176.600 -0.056 0.000 1.048 61 K CA 1.952 58.170 56.287 -0.114 0.000 0.928 61 K CB -0.461 32.048 32.500 0.016 0.000 0.713 61 K HN 0.498 nan 8.250 nan 0.000 0.442 62 E N -0.354 119.842 120.200 -0.007 0.000 2.072 62 E HA -0.160 4.190 4.350 0.000 0.000 0.191 62 E C 1.819 178.388 176.600 -0.052 0.000 0.985 62 E CA 0.869 57.278 56.400 0.015 0.000 0.801 62 E CB -0.074 29.702 29.700 0.127 0.000 0.750 62 E HN 0.448 nan 8.360 nan 0.000 0.452 63 A N 0.496 123.259 122.820 -0.094 0.000 1.877 63 A HA -0.245 4.075 4.320 0.000 0.000 0.216 63 A C 1.940 179.431 177.584 -0.155 0.000 1.186 63 A CA 2.003 53.912 52.037 -0.214 0.000 0.620 63 A CB -0.944 17.829 19.000 -0.378 0.000 0.822 63 A HN 0.483 nan 8.150 nan 0.000 0.443 64 H N 0.348 119.260 119.070 -0.264 0.000 2.290 64 H HA -0.097 4.459 4.556 0.000 0.000 0.298 64 H C 2.229 177.447 175.328 -0.184 0.000 1.087 64 H CA 2.311 58.194 56.048 -0.277 0.000 1.291 64 H CB -0.301 29.168 29.762 -0.489 0.000 1.369 64 H HN 0.371 nan 8.280 nan 0.000 0.492 65 S N -0.602 114.954 115.700 -0.240 0.000 2.382 65 S HA -0.183 4.287 4.470 0.000 0.000 0.228 65 S C 2.145 176.621 174.600 -0.206 0.000 1.027 65 S CA 1.509 59.569 58.200 -0.235 0.000 0.991 65 S CB -0.438 62.711 63.200 -0.084 0.000 0.823 65 S HN 0.603 nan 8.310 nan 0.000 0.469 66 T N 2.167 116.627 114.554 -0.157 0.000 2.684 66 T HA -0.081 4.269 4.350 0.000 0.000 0.267 66 T C 1.930 176.539 174.700 -0.152 0.000 1.036 66 T CA 1.399 63.423 62.100 -0.127 0.000 1.148 66 T CB -0.442 68.363 68.868 -0.105 0.000 0.863 66 T HN 0.222 nan 8.240 nan 0.000 0.436 67 V N 1.374 121.179 119.914 -0.181 0.000 2.427 67 V HA -0.051 4.069 4.120 0.000 0.000 0.248 67 V C 2.319 178.255 176.094 -0.264 0.000 1.051 67 V CA 1.022 63.213 62.300 -0.182 0.000 1.048 67 V CB -0.637 31.107 31.823 -0.132 0.000 0.666 67 V HN 0.331 nan 8.190 nan 0.000 0.456 68 L N 0.748 121.784 121.223 -0.311 0.000 2.353 68 L HA -0.081 4.259 4.340 0.000 0.000 0.220 68 L C 1.996 178.729 176.870 -0.228 0.000 1.133 68 L CA 1.599 56.263 54.840 -0.293 0.000 0.798 68 L CB -1.024 40.818 42.059 -0.361 0.000 0.922 68 L HN 0.281 nan 8.230 nan 0.000 0.445 69 N N -0.409 118.164 118.700 -0.212 0.000 2.331 69 N HA -0.136 4.604 4.740 0.000 0.000 0.180 69 N C 0.954 176.339 175.510 -0.208 0.000 1.019 69 N CA 1.264 54.213 53.050 -0.169 0.000 0.881 69 N CB 0.120 38.530 38.487 -0.129 0.000 0.972 69 N HN 0.476 nan 8.380 nan 0.000 0.435 70 D N -0.109 120.093 120.400 -0.329 0.000 2.367 70 D HA 0.034 4.675 4.640 0.000 0.000 0.207 70 D C 0.716 176.698 176.300 -0.530 0.000 1.034 70 D CA 0.216 53.911 54.000 -0.508 0.000 0.861 70 D CB 1.128 41.342 40.800 -0.975 0.000 0.943 70 D HN 0.121 nan 8.370 nan 0.000 0.515 71 V N -2.265 117.413 119.914 -0.394 0.000 3.158 71 V HA 0.430 4.550 4.120 0.000 0.000 0.311 71 V C 0.337 176.334 176.094 -0.162 0.000 1.181 71 V CA -0.764 61.381 62.300 -0.258 0.000 1.054 71 V CB 2.297 33.986 31.823 -0.223 0.000 1.085 71 V HN -0.330 nan 8.190 nan 0.000 0.446 72 D N 0.027 120.364 120.400 -0.104 0.000 2.333 72 D HA 0.167 4.807 4.640 0.000 0.000 0.208 72 D C 0.626 176.889 176.300 -0.061 0.000 0.984 72 D CA 0.844 54.800 54.000 -0.074 0.000 0.873 72 D CB 0.715 41.487 40.800 -0.048 0.000 0.935 72 D HN 0.564 nan 8.370 nan 0.000 0.521 73 R N 0.108 120.572 120.500 -0.059 0.000 2.604 73 R HA 0.433 4.773 4.340 0.000 0.000 0.270 73 R C -2.069 174.212 176.300 -0.032 0.000 1.052 73 R CA -0.444 55.636 56.100 -0.033 0.000 0.902 73 R CB 2.010 32.305 30.300 -0.008 0.000 1.233 73 R HN -0.267 nan 8.270 nan 0.000 0.455 74 V N 3.877 123.787 119.914 -0.007 0.000 2.686 74 V HA 0.455 4.575 4.120 0.000 0.000 0.306 74 V C -0.848 175.330 176.094 0.141 0.000 1.065 74 V CA -0.809 61.505 62.300 0.025 0.000 0.894 74 V CB 2.160 33.916 31.823 -0.110 0.000 1.004 74 V HN 0.510 nan 8.190 nan 0.000 0.424 75 V N 3.493 123.479 119.914 0.121 0.000 2.326 75 V HA 0.530 4.650 4.120 0.000 0.000 0.281 75 V C 0.006 176.189 176.094 0.148 0.000 1.015 75 V CA -0.147 62.226 62.300 0.122 0.000 0.823 75 V CB 1.549 33.421 31.823 0.081 0.000 1.009 75 V HN 0.913 nan 8.190 nan 0.000 0.436 76 S N 2.967 118.766 115.700 0.166 0.000 2.503 76 S HA 0.717 5.187 4.470 0.000 0.000 0.301 76 S C -0.225 174.563 174.600 0.313 0.000 1.087 76 S CA -0.619 57.719 58.200 0.230 0.000 1.042 76 S CB 1.906 65.202 63.200 0.160 0.000 1.043 76 S HN 0.663 nan 8.310 nan 0.000 0.489 77 S N 1.825 117.717 115.700 0.320 0.000 2.513 77 S HA 0.692 5.162 4.470 0.000 0.000 0.299 77 S C -1.286 173.323 174.600 0.015 0.000 1.087 77 S CA -0.627 57.669 58.200 0.160 0.000 1.012 77 S CB 1.351 64.595 63.200 0.073 0.000 1.044 77 S HN 0.564 nan 8.310 nan 0.000 0.485 78 L N 3.086 124.114 121.223 -0.325 0.000 2.381 78 L HA 0.648 4.988 4.340 0.000 0.000 0.274 78 L C -0.858 175.821 176.870 -0.318 0.000 0.988 78 L CA -0.246 54.256 54.840 -0.564 0.000 0.824 78 L CB 1.359 42.630 42.059 -1.315 0.000 1.263 78 L HN 0.628 nan 8.230 nan 0.000 0.410 79 K N 5.780 126.049 120.400 -0.219 0.000 2.345 79 K HA 0.630 4.950 4.320 0.000 0.000 0.255 79 K C -1.520 174.993 176.600 -0.146 0.000 0.934 79 K CA -0.694 55.504 56.287 -0.150 0.000 0.801 79 K CB 1.219 33.661 32.500 -0.097 0.000 1.137 79 K HN 0.584 nan 8.250 nan 0.000 0.424 80 I N 3.010 123.504 120.570 -0.126 0.000 2.433 80 I HA 0.246 4.416 4.170 0.000 0.000 0.292 80 I C -0.731 175.340 176.117 -0.077 0.000 1.001 80 I CA -0.625 60.611 61.300 -0.107 0.000 1.119 80 I CB 1.621 39.557 38.000 -0.106 0.000 1.289 80 I HN 0.693 nan 8.210 nan 0.000 0.438 81 D N 5.706 126.066 120.400 -0.067 0.000 2.462 81 D HA 0.315 4.955 4.640 0.000 0.000 0.245 81 D C -0.730 175.542 176.300 -0.046 0.000 1.122 81 D CA -0.157 53.812 54.000 -0.052 0.000 0.864 81 D CB 1.274 42.045 40.800 -0.047 0.000 1.098 81 D HN 0.618 nan 8.370 nan 0.000 0.541 82 E N 3.440 123.616 120.200 -0.040 0.000 2.256 82 E HA 0.505 4.855 4.350 0.000 0.000 0.268 82 E C -0.814 175.769 176.600 -0.028 0.000 0.877 82 E CA -0.864 55.516 56.400 -0.035 0.000 0.757 82 E CB 1.557 31.236 29.700 -0.035 0.000 1.183 82 E HN 0.485 nan 8.360 nan 0.000 0.418 83 R N 2.706 123.191 120.500 -0.026 0.000 2.795 83 R HA 0.442 4.782 4.340 0.000 0.000 0.275 83 R C -0.091 176.197 176.300 -0.021 0.000 0.981 83 R CA -0.867 55.220 56.100 -0.022 0.000 0.917 83 R CB 1.353 31.640 30.300 -0.021 0.000 1.202 83 R HN 0.504 nan 8.270 nan 0.000 0.469 84 K N 0.143 120.532 120.400 -0.018 0.000 2.374 84 K HA 0.061 4.381 4.320 0.000 0.000 0.202 84 K C -0.107 176.483 176.600 -0.016 0.000 1.040 84 K CA 0.105 56.382 56.287 -0.017 0.000 1.085 84 K CB 0.491 32.982 32.500 -0.014 0.000 0.873 84 K HN 0.714 nan 8.250 nan 0.000 0.539 85 D N 1.340 121.730 120.400 -0.016 0.000 2.355 85 D HA 0.040 4.680 4.640 0.000 0.000 0.206 85 D C 0.077 176.367 176.300 -0.017 0.000 1.010 85 D CA 0.252 54.242 54.000 -0.015 0.000 0.875 85 D CB 0.392 41.184 40.800 -0.014 0.000 0.966 85 D HN 0.080 nan 8.370 nan 0.000 0.512 86 K N -0.059 120.330 120.400 -0.019 0.000 2.509 86 K HA 0.238 4.558 4.320 0.000 0.000 0.266 86 K C -0.815 175.772 176.600 -0.023 0.000 0.987 86 K CA -0.841 55.434 56.287 -0.020 0.000 0.868 86 K CB 2.463 34.952 32.500 -0.018 0.000 1.421 86 K HN -0.108 nan 8.250 nan 0.000 0.444 87 E N 1.489 121.674 120.200 -0.024 0.000 2.414 87 E HA -0.046 4.304 4.350 0.000 0.000 0.263 87 E C -0.684 175.901 176.600 -0.025 0.000 1.000 87 E CA 0.000 56.384 56.400 -0.026 0.000 0.914 87 E CB 0.430 30.113 29.700 -0.027 0.000 0.948 87 E HN 0.309 nan 8.360 nan 0.000 0.444 88 N N 4.297 122.981 118.700 -0.027 0.000 2.918 88 N HA 0.091 4.831 4.740 0.000 0.000 0.247 88 N C -0.928 174.566 175.510 -0.027 0.000 1.117 88 N CA -0.003 53.031 53.050 -0.027 0.000 1.005 88 N CB 1.039 39.509 38.487 -0.029 0.000 1.297 88 N HN 0.491 nan 8.380 nan 0.000 0.513 89 T N -2.621 111.918 114.554 -0.025 0.000 2.906 89 T HA 0.489 4.839 4.350 0.000 0.000 0.295 89 T C 1.499 176.186 174.700 -0.023 0.000 1.075 89 T CA -0.752 61.334 62.100 -0.023 0.000 1.005 89 T CB 1.221 70.078 68.868 -0.020 0.000 1.136 89 T HN 0.055 nan 8.240 nan 0.000 0.498 90 I N 0.648 121.204 120.570 -0.022 0.000 2.179 90 I HA -0.109 4.061 4.170 0.000 0.000 0.242 90 I C 2.822 178.929 176.117 -0.017 0.000 1.088 90 I CA 1.606 62.893 61.300 -0.022 0.000 1.357 90 I CB -0.246 37.741 38.000 -0.021 0.000 1.051 90 I HN 0.911 nan 8.210 nan 0.000 0.409 91 E N 1.335 121.526 120.200 -0.014 0.000 2.058 91 E HA -0.300 4.050 4.350 0.000 0.000 0.194 91 E C 2.425 179.018 176.600 -0.012 0.000 0.997 91 E CA 1.382 57.775 56.400 -0.012 0.000 0.801 91 E CB -0.062 29.632 29.700 -0.010 0.000 0.746 91 E HN 0.294 nan 8.360 nan 0.000 0.450 92 R N 0.516 121.007 120.500 -0.015 0.000 2.081 92 R HA -0.135 4.206 4.340 0.000 0.000 0.235 92 R C 2.306 178.597 176.300 -0.015 0.000 1.131 92 R CA 1.639 57.730 56.100 -0.015 0.000 0.960 92 R CB 0.003 30.293 30.300 -0.017 0.000 0.856 92 R HN 0.075 nan 8.270 nan 0.000 0.436 93 K N 0.397 120.787 120.400 -0.017 0.000 2.032 93 K HA -0.152 4.168 4.320 0.000 0.000 0.209 93 K C 2.193 178.785 176.600 -0.014 0.000 1.048 93 K CA 1.542 57.818 56.287 -0.017 0.000 0.927 93 K CB -0.232 32.256 32.500 -0.020 0.000 0.712 93 K HN 0.232 nan 8.250 nan 0.000 0.441 94 L N 1.124 122.339 121.223 -0.013 0.000 2.083 94 L HA -0.186 4.155 4.340 0.000 0.000 0.209 94 L C 2.665 179.529 176.870 -0.009 0.000 1.083 94 L CA 1.245 56.079 54.840 -0.011 0.000 0.752 94 L CB -0.363 41.690 42.059 -0.010 0.000 0.899 94 L HN 0.215 nan 8.230 nan 0.000 0.433 95 K N 0.542 120.936 120.400 -0.010 0.000 2.097 95 K HA -0.132 4.188 4.320 0.000 0.000 0.205 95 K C 2.122 178.717 176.600 -0.009 0.000 1.050 95 K CA 1.125 57.407 56.287 -0.009 0.000 0.938 95 K CB -0.047 32.448 32.500 -0.009 0.000 0.718 95 K HN 0.232 nan 8.250 nan 0.000 0.442 96 A N 1.653 124.467 122.820 -0.010 0.000 2.019 96 A HA -0.090 4.230 4.320 0.000 0.000 0.219 96 A C 1.855 179.434 177.584 -0.009 0.000 1.164 96 A CA 1.456 53.487 52.037 -0.010 0.000 0.644 96 A CB -0.661 18.332 19.000 -0.012 0.000 0.805 96 A HN 0.589 nan 8.150 nan 0.000 0.449 97 I N -5.432 115.132 120.570 -0.009 0.000 3.941 97 I HA 0.521 4.691 4.170 0.000 0.000 0.335 97 I C 1.100 177.213 176.117 -0.007 0.000 1.402 97 I CA 0.443 61.738 61.300 -0.008 0.000 1.112 97 I CB -0.132 37.862 38.000 -0.009 0.000 1.043 97 I HN 0.283 nan 8.210 nan 0.000 0.395 98 G N 1.810 110.606 108.800 -0.006 0.000 2.184 98 G HA2 -0.267 3.694 3.960 0.000 0.000 0.264 98 G HA3 -0.267 3.694 3.960 0.000 0.000 0.264 98 G C 0.626 175.523 174.900 -0.005 0.000 0.975 98 G CA 0.522 45.618 45.100 -0.005 0.000 0.642 98 G HN 0.510 nan 8.290 nan 0.000 0.536 99 E N 0.685 120.882 120.200 -0.005 0.000 2.494 99 E HA 0.260 4.611 4.350 0.000 0.000 0.193 99 E C 1.948 178.545 176.600 -0.005 0.000 1.074 99 E CA 0.056 56.453 56.400 -0.005 0.000 0.867 99 E CB -0.145 29.551 29.700 -0.006 0.000 0.924 99 E HN 0.736 nan 8.360 nan 0.000 0.502 100 L N 0.000 121.220 121.223 -0.005 0.000 2.949 100 L HA 0.000 4.340 4.340 0.000 0.000 0.249 100 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 100 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502