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 1fna_1_A DATA FIRST_RESID 6 DATA SEQUENCE RDLEVVAATP TSLLISWDAP AVTVRYYRIT YGETGGNSPV QEFTVPGSKS DATA SEQUENCE TATISGLKPG VDYTITVYAV TGRGDSPASS KPISINYRTE I 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.323 176.300 0.039 0.000 0.893 6 R CA 0.000 56.130 56.100 0.051 0.000 0.921 6 R CB 0.000 nan 30.300 nan 0.000 0.687 7 D N 0.894 121.327 120.400 0.055 0.000 2.620 7 D HA 0.219 nan 4.640 nan 0.000 0.252 7 D C -1.245 175.099 176.300 0.074 0.000 1.207 7 D CA -0.217 53.811 54.000 0.046 0.000 0.884 7 D CB 1.666 42.484 40.800 0.031 0.000 1.262 7 D HN 0.079 8.653 8.370 0.073 -0.160 0.552 8 L N 1.120 122.382 121.223 0.066 0.000 2.307 8 L HA 0.538 nan 4.340 nan 0.000 0.282 8 L C -0.981 175.919 176.870 0.049 0.000 1.051 8 L CA -0.172 54.721 54.840 0.089 0.000 0.804 8 L CB 1.963 44.044 42.059 0.038 0.000 1.197 8 L HN -0.065 8.188 8.230 0.038 0.000 0.431 9 E N 4.640 124.868 120.200 0.046 0.000 2.413 9 E HA 0.241 nan 4.350 nan 0.000 0.277 9 E C -2.001 174.570 176.600 -0.049 0.000 0.958 9 E CA -1.774 54.625 56.400 -0.003 0.000 0.779 9 E CB 3.721 33.419 29.700 -0.004 0.000 1.278 9 E HN 0.644 9.054 8.360 0.082 0.000 0.456 10 V N 2.185 122.023 119.914 -0.128 0.000 2.368 10 V HA 0.274 nan 4.120 nan 0.000 0.266 10 V C 0.166 176.164 176.094 -0.160 0.000 1.045 10 V CA 0.360 62.509 62.300 -0.252 0.000 0.899 10 V CB -0.878 30.557 31.823 -0.646 0.000 1.006 10 V HN 0.297 8.424 8.190 -0.105 0.000 0.470 11 V N 2.717 122.562 119.914 -0.115 0.000 3.174 11 V HA 0.321 nan 4.120 nan 0.000 0.254 11 V C -0.287 175.766 176.094 -0.069 0.000 1.120 11 V CA 0.727 62.980 62.300 -0.077 0.000 1.114 11 V CB 0.622 32.404 31.823 -0.068 0.000 0.756 11 V HN 0.430 8.553 8.190 -0.113 0.000 0.467 12 A N -1.074 121.694 122.820 -0.086 0.000 2.520 12 A HA 0.395 nan 4.320 nan 0.000 0.298 12 A C -2.846 174.694 177.584 -0.073 0.000 1.051 12 A CA -0.472 51.530 52.037 -0.059 0.000 0.690 12 A CB 2.364 21.336 19.000 -0.046 0.000 1.281 12 A HN -0.662 7.419 8.150 -0.116 0.000 0.402 13 A N 0.868 123.673 122.820 -0.024 0.000 2.610 13 A HA 0.816 nan 4.320 nan 0.000 0.291 13 A C -1.665 175.946 177.584 0.044 0.000 1.086 13 A CA -0.127 51.912 52.037 0.004 0.000 0.677 13 A CB 2.727 21.752 19.000 0.043 0.000 1.278 13 A HN 0.024 8.173 8.150 -0.003 0.000 0.414 14 T N -4.073 110.514 114.554 0.055 0.000 2.804 14 T HA 0.472 nan 4.350 nan 0.000 0.290 14 T C -2.025 172.720 174.700 0.076 0.000 1.099 14 T CA -2.626 59.505 62.100 0.052 0.000 1.011 14 T CB 0.472 69.353 68.868 0.023 0.000 1.291 14 T HN 0.546 8.817 8.240 0.052 0.000 0.523 15 P HA 0.033 nan 4.420 nan 0.000 0.226 15 P C -0.513 176.833 177.300 0.077 0.000 1.153 15 P CA 1.466 64.609 63.100 0.072 0.000 0.777 15 P CB 0.446 32.177 31.700 0.052 0.000 0.794 16 T N -10.520 104.063 114.554 0.049 0.000 3.058 16 T HA 0.355 nan 4.350 nan 0.000 0.278 16 T C -1.231 173.460 174.700 -0.015 0.000 0.974 16 T CA -0.980 61.138 62.100 0.031 0.000 0.893 16 T CB 1.231 70.114 68.868 0.026 0.000 1.138 16 T HN -0.348 7.859 8.240 0.039 0.057 0.529 17 S N 0.522 116.211 115.700 -0.019 0.000 2.565 17 S HA 0.855 nan 4.470 nan 0.000 0.269 17 S C -2.929 171.634 174.600 -0.062 0.000 1.153 17 S CA -0.213 57.947 58.200 -0.066 0.000 0.835 17 S CB 2.235 65.400 63.200 -0.059 0.000 1.122 17 S HN -0.553 7.763 8.310 0.011 0.000 0.462 18 L N -5.696 115.463 121.223 -0.107 0.000 2.491 18 L HA 1.012 nan 4.340 nan 0.000 0.254 18 L C -2.467 174.339 176.870 -0.107 0.000 1.048 18 L CA -0.623 54.146 54.840 -0.119 0.000 0.855 18 L CB 3.533 45.477 42.059 -0.192 0.000 1.466 18 L HN 0.729 8.878 8.230 -0.134 0.000 0.409 19 L N 0.119 121.278 121.223 -0.108 0.000 2.325 19 L HA 0.834 nan 4.340 nan 0.000 0.281 19 L C -1.857 174.971 176.870 -0.071 0.000 1.004 19 L CA -1.358 53.441 54.840 -0.069 0.000 0.823 19 L CB 2.154 44.173 42.059 -0.066 0.000 1.236 19 L HN 0.601 8.752 8.230 -0.132 0.000 0.415 20 I N 1.058 121.629 120.570 0.003 0.000 2.607 20 I HA 0.874 nan 4.170 nan 0.000 0.305 20 I C -2.146 174.021 176.117 0.082 0.000 0.995 20 I CA -1.909 59.426 61.300 0.058 0.000 1.148 20 I CB 2.530 40.607 38.000 0.127 0.000 1.323 20 I HN 0.851 9.089 8.210 0.048 0.000 0.461 21 S N 1.709 117.449 115.700 0.067 0.000 2.541 21 S HA 0.784 nan 4.470 nan 0.000 0.280 21 S C -2.330 172.315 174.600 0.075 0.000 1.112 21 S CA -1.030 57.103 58.200 -0.113 0.000 0.925 21 S CB 2.634 65.743 63.200 -0.153 0.000 1.067 21 S HN 0.524 8.882 8.310 0.079 0.000 0.479 22 W N 2.557 123.785 121.300 -0.120 0.000 3.047 22 W HA 0.444 nan 4.660 nan 0.000 0.341 22 W C -2.355 174.108 176.519 -0.093 0.000 1.225 22 W CA -1.506 55.770 57.345 -0.116 0.000 1.150 22 W CB 1.650 31.015 29.460 -0.159 0.000 1.470 22 W HN 0.312 8.003 8.180 -0.816 0.000 0.578 23 D N 1.126 121.615 120.400 0.148 0.000 2.210 23 D HA 0.058 nan 4.640 nan 0.000 0.249 23 D C -0.530 175.894 176.300 0.207 0.000 1.078 23 D CA 0.063 54.108 54.000 0.075 0.000 0.875 23 D CB 1.299 42.144 40.800 0.075 0.000 1.175 23 D HN -0.017 8.499 8.370 0.244 0.000 0.440 24 A N 4.371 127.268 122.820 0.128 0.000 2.388 24 A HA 0.192 nan 4.320 nan 0.000 0.257 24 A C -1.538 176.168 177.584 0.204 0.000 1.095 24 A CA -1.254 50.943 52.037 0.266 0.000 0.791 24 A CB -0.144 18.974 19.000 0.197 0.000 1.029 24 A HN 0.147 8.316 8.150 0.032 0.000 0.489 25 P HA 0.099 nan 4.420 nan 0.000 0.275 25 P C -1.129 176.223 177.300 0.087 0.000 1.266 25 P CA -0.635 62.544 63.100 0.132 0.000 0.793 25 P CB 0.944 32.714 31.700 0.116 0.000 1.074 26 A N -0.796 122.057 122.820 0.056 0.000 2.119 26 A HA -0.054 nan 4.320 nan 0.000 0.217 26 A C 0.166 177.766 177.584 0.028 0.000 1.153 26 A CA 1.359 53.418 52.037 0.037 0.000 0.692 26 A CB 0.228 19.244 19.000 0.027 0.000 0.799 26 A HN 0.232 8.413 8.150 0.052 0.000 0.458 27 V N -5.306 114.622 119.914 0.024 0.000 2.834 27 V HA 0.361 nan 4.120 nan 0.000 0.313 27 V C -0.650 175.445 176.094 0.001 0.000 1.060 27 V CA -1.734 60.570 62.300 0.006 0.000 0.989 27 V CB 1.509 33.328 31.823 -0.006 0.000 1.041 27 V HN -0.523 7.629 8.190 0.032 0.057 0.459 28 T N 4.628 119.176 114.554 -0.010 0.000 2.870 28 T HA 0.082 nan 4.350 nan 0.000 0.300 28 T C -0.839 173.826 174.700 -0.058 0.000 0.989 28 T CA 0.850 62.940 62.100 -0.017 0.000 1.139 28 T CB 0.287 69.149 68.868 -0.010 0.000 0.920 28 T HN -0.138 8.096 8.240 -0.010 0.000 0.537 29 V N 4.935 124.798 119.914 -0.086 0.000 2.513 29 V HA 0.378 nan 4.120 nan 0.000 0.299 29 V C -0.690 175.307 176.094 -0.161 0.000 1.035 29 V CA -1.271 60.904 62.300 -0.207 0.000 0.889 29 V CB 0.806 32.375 31.823 -0.423 0.000 0.988 29 V HN 0.215 8.378 8.190 -0.045 0.000 0.440 30 R N 6.495 126.891 120.500 -0.173 0.000 2.055 30 R HA -0.009 nan 4.340 nan 0.000 0.226 30 R C -0.744 175.600 176.300 0.073 0.000 1.135 30 R CA 1.884 57.963 56.100 -0.035 0.000 0.959 30 R CB 2.274 32.581 30.300 0.011 0.000 0.854 30 R HN 0.712 8.839 8.270 -0.240 0.000 0.431 31 Y N -9.965 110.250 120.300 -0.142 0.000 2.689 31 Y HA 0.540 nan 4.550 nan 0.000 0.333 31 Y C -2.544 173.242 175.900 -0.190 0.000 1.208 31 Y CA -2.085 55.963 58.100 -0.086 0.000 1.055 31 Y CB 1.286 39.758 38.460 0.021 0.000 1.304 31 Y HN -0.636 7.372 8.280 -0.453 0.000 0.455 32 Y N -2.395 118.081 120.300 0.294 0.000 2.446 32 Y HA 0.510 nan 4.550 nan 0.000 0.338 32 Y C -0.473 175.552 175.900 0.208 0.000 1.055 32 Y CA -1.843 56.332 58.100 0.125 0.000 1.101 32 Y CB 3.314 41.818 38.460 0.073 0.000 1.221 32 Y HN 0.839 9.462 8.280 0.572 0.000 0.460 33 R N 1.075 121.735 120.500 0.268 0.000 2.255 33 R HA 0.628 nan 4.340 nan 0.000 0.326 33 R C -1.082 175.217 176.300 -0.003 0.000 0.986 33 R CA -0.782 55.416 56.100 0.163 0.000 0.847 33 R CB 1.406 31.782 30.300 0.127 0.000 1.111 33 R HN 0.568 8.973 8.270 0.225 0.000 0.452 34 I N 6.107 126.530 120.570 -0.244 0.000 2.336 34 I HA 0.545 nan 4.170 nan 0.000 0.292 34 I C -1.459 174.502 176.117 -0.259 0.000 0.991 34 I CA -0.808 60.243 61.300 -0.416 0.000 1.227 34 I CB 1.674 39.149 38.000 -0.875 0.000 1.366 34 I HN 0.747 8.780 8.210 -0.295 0.000 0.466 35 T N 4.792 119.319 114.554 -0.045 0.000 2.887 35 T HA 0.914 nan 4.350 nan 0.000 0.288 35 T C -1.894 172.894 174.700 0.146 0.000 1.021 35 T CA -2.823 59.287 62.100 0.016 0.000 1.000 35 T CB 2.350 71.258 68.868 0.066 0.000 1.034 35 T HN 0.889 9.115 8.240 -0.023 0.000 0.467 36 Y N -1.319 118.990 120.300 0.015 0.000 2.552 36 Y HA 0.811 nan 4.550 nan 0.000 0.337 36 Y C -2.694 173.295 175.900 0.149 0.000 1.094 36 Y CA -1.951 56.200 58.100 0.084 0.000 1.028 36 Y CB 2.528 41.023 38.460 0.060 0.000 1.321 36 Y HN 0.834 8.933 8.280 -0.302 0.000 0.456 37 G N -1.032 107.953 108.800 0.308 0.000 2.677 37 G HA2 0.305 nan 3.960 nan 0.000 0.291 37 G HA3 0.305 nan 3.960 nan 0.000 0.291 37 G C -2.743 172.299 174.900 0.238 0.000 1.435 37 G CA -0.545 44.683 45.100 0.214 0.000 0.826 37 G HN -0.088 8.436 8.290 0.389 0.000 0.491 38 E N 0.982 121.233 120.200 0.085 0.000 2.299 38 E HA 0.021 nan 4.350 nan 0.000 0.272 38 E C 0.333 176.873 176.600 -0.101 0.000 1.043 38 E CA -0.049 56.233 56.400 -0.196 0.000 0.895 38 E CB 0.385 29.977 29.700 -0.180 0.000 1.011 38 E HN 0.277 8.699 8.360 0.102 0.000 0.432 39 T N 7.548 122.032 114.554 -0.117 0.000 2.867 39 T HA -0.116 nan 4.350 nan 0.000 0.297 39 T C 0.813 175.480 174.700 -0.055 0.000 0.989 39 T CA 2.351 64.420 62.100 -0.050 0.000 1.159 39 T CB -0.501 68.346 68.868 -0.035 0.000 0.928 39 T HN 0.555 8.564 8.240 -0.196 0.114 0.538 40 G N 5.583 114.365 108.800 -0.031 0.000 2.148 40 G HA2 -0.250 nan 3.960 nan 0.000 0.254 40 G HA3 -0.250 nan 3.960 nan 0.000 0.254 40 G C -0.393 174.489 174.900 -0.030 0.000 0.981 40 G CA -0.141 44.942 45.100 -0.028 0.000 0.670 40 G HN 0.320 8.600 8.290 -0.017 0.000 0.528 41 G N -0.315 108.466 108.800 -0.032 0.000 2.522 41 G HA2 -0.012 nan 3.960 nan 0.000 0.304 41 G HA3 -0.012 nan 3.960 nan 0.000 0.304 41 G C -1.280 173.612 174.900 -0.014 0.000 1.210 41 G CA -0.654 44.429 45.100 -0.027 0.000 0.960 41 G HN -0.306 7.900 8.290 -0.034 0.063 0.497 42 N N -2.136 116.558 118.700 -0.010 0.000 2.197 42 N HA 0.074 nan 4.740 nan 0.000 0.228 42 N C -0.119 175.388 175.510 -0.004 0.000 1.212 42 N CA 0.062 53.108 53.050 -0.006 0.000 0.883 42 N CB 0.606 39.089 38.487 -0.006 0.000 1.107 42 N HN 0.168 8.542 8.380 -0.010 0.000 0.519 43 S N 1.897 117.596 115.700 -0.002 0.000 2.610 43 S HA 0.361 nan 4.470 nan 0.000 0.273 43 S C -1.474 173.121 174.600 -0.008 0.000 1.274 43 S CA -1.345 56.854 58.200 -0.001 0.000 1.023 43 S CB 0.301 63.506 63.200 0.008 0.000 0.962 43 S HN -0.405 7.846 8.310 -0.002 0.057 0.523 44 P HA -0.014 nan 4.420 nan 0.000 0.269 44 P C -1.020 176.252 177.300 -0.045 0.000 1.215 44 P CA -0.421 62.664 63.100 -0.026 0.000 0.780 44 P CB 0.429 32.113 31.700 -0.027 0.000 0.898 45 V N 1.062 120.942 119.914 -0.057 0.000 2.924 45 V HA -0.031 nan 4.120 nan 0.000 0.305 45 V C 0.019 176.008 176.094 -0.174 0.000 1.073 45 V CA 0.086 62.325 62.300 -0.102 0.000 1.098 45 V CB -0.086 31.699 31.823 -0.063 0.000 1.000 45 V HN -0.027 8.138 8.190 -0.043 0.000 0.484 46 Q N 2.787 122.368 119.800 -0.364 0.000 2.214 46 Q HA 0.396 nan 4.340 nan 0.000 0.251 46 Q C -1.839 173.950 176.000 -0.351 0.000 0.936 46 Q CA -1.718 53.820 55.803 -0.441 0.000 0.894 46 Q CB 2.874 31.114 28.738 -0.831 0.000 1.252 46 Q HN 0.621 8.610 8.270 -0.469 0.000 0.448 47 E N 1.773 121.901 120.200 -0.119 0.000 2.343 47 E HA 0.665 nan 4.350 nan 0.000 0.278 47 E C -1.764 174.900 176.600 0.108 0.000 0.910 47 E CA -1.033 55.334 56.400 -0.054 0.000 0.757 47 E CB 3.077 32.740 29.700 -0.061 0.000 1.218 47 E HN -0.098 8.231 8.360 -0.052 0.000 0.435 48 F N 0.889 120.909 119.950 0.116 0.000 2.643 48 F HA 0.496 nan 4.527 nan 0.000 0.314 48 F C -2.306 173.559 175.800 0.109 0.000 1.096 48 F CA -1.570 56.491 58.000 0.102 0.000 0.953 48 F CB 1.986 41.060 39.000 0.123 0.000 1.345 48 F HN 0.248 8.315 8.300 -0.387 0.000 0.468 49 T N 2.534 117.297 114.554 0.349 0.000 2.895 49 T HA 0.505 nan 4.350 nan 0.000 0.283 49 T C -1.506 173.433 174.700 0.400 0.000 1.014 49 T CA -0.668 61.589 62.100 0.260 0.000 1.037 49 T CB 1.158 70.058 68.868 0.055 0.000 1.006 49 T HN -0.211 8.253 8.240 0.373 0.000 0.468 50 V N 4.428 124.597 119.914 0.424 0.000 2.495 50 V HA 0.449 nan 4.120 nan 0.000 0.298 50 V C -2.371 173.999 176.094 0.459 0.000 1.031 50 V CA -3.449 59.127 62.300 0.460 0.000 0.871 50 V CB 2.663 34.829 31.823 0.571 0.000 0.988 50 V HN 0.524 8.969 8.190 0.425 0.000 0.432 51 P HA -0.034 nan 4.420 nan 0.000 0.265 51 P C 0.935 178.452 177.300 0.362 0.000 1.187 51 P CA 0.395 63.665 63.100 0.282 0.000 0.766 51 P CB 0.414 32.228 31.700 0.190 0.000 0.820 52 G N 1.042 109.987 108.800 0.241 0.000 2.535 52 G HA2 -0.333 nan 3.960 nan 0.000 0.218 52 G HA3 -0.333 nan 3.960 nan 0.000 0.218 52 G C 0.327 175.378 174.900 0.252 0.000 1.122 52 G CA 1.942 47.137 45.100 0.158 0.000 0.769 52 G HN -0.009 8.397 8.290 0.193 0.000 0.549 53 S N -2.394 113.429 115.700 0.205 0.000 2.528 53 S HA 0.022 nan 4.470 nan 0.000 0.219 53 S C 0.178 174.859 174.600 0.134 0.000 0.985 53 S CA 0.770 59.056 58.200 0.143 0.000 0.914 53 S CB -0.410 62.843 63.200 0.090 0.000 0.776 53 S HN -0.032 8.330 8.310 0.193 0.064 0.526 54 K N 2.257 122.771 120.400 0.189 0.000 2.139 54 K HA 0.258 nan 4.320 nan 0.000 0.243 54 K C -0.925 175.612 176.600 -0.104 0.000 0.983 54 K CA -1.165 55.149 56.287 0.045 0.000 0.890 54 K CB 1.356 33.901 32.500 0.075 0.000 1.090 54 K HN -0.486 7.891 8.250 0.292 0.048 0.445 55 S N -3.395 112.004 115.700 -0.503 0.000 3.009 55 S HA 0.127 nan 4.470 nan 0.000 0.254 55 S C -1.761 171.812 174.600 -1.711 0.000 1.004 55 S CA 0.208 57.600 58.200 -1.348 0.000 1.119 55 S CB 1.407 64.012 63.200 -0.992 0.000 1.075 55 S HN 0.237 8.318 8.310 -0.382 0.000 0.618 56 T N -4.719 109.254 114.554 -0.969 0.000 2.896 56 T HA 0.748 nan 4.350 nan 0.000 0.297 56 T C -1.835 172.805 174.700 -0.100 0.000 1.108 56 T CA -2.245 59.543 62.100 -0.520 0.000 1.004 56 T CB 3.481 72.187 68.868 -0.271 0.000 1.159 56 T HN -0.686 7.195 8.240 -0.599 0.000 0.499 57 A N -0.973 121.919 122.820 0.119 0.000 2.594 57 A HA 0.298 nan 4.320 nan 0.000 0.296 57 A C -2.671 174.985 177.584 0.121 0.000 1.061 57 A CA 0.073 52.242 52.037 0.219 0.000 0.689 57 A CB 1.898 21.208 19.000 0.515 0.000 1.280 57 A HN 0.151 8.356 8.150 0.092 0.000 0.406 58 T N 2.304 116.873 114.554 0.024 0.000 2.837 58 T HA 0.581 nan 4.350 nan 0.000 0.285 58 T C -0.652 173.988 174.700 -0.099 0.000 0.984 58 T CA 0.007 62.077 62.100 -0.051 0.000 1.049 58 T CB 0.464 69.277 68.868 -0.091 0.000 0.947 58 T HN -0.011 8.226 8.240 -0.004 0.000 0.472 59 I N 8.108 128.611 120.570 -0.110 0.000 2.378 59 I HA 0.316 nan 4.170 nan 0.000 0.291 59 I C -1.352 174.637 176.117 -0.214 0.000 0.992 59 I CA -0.826 60.352 61.300 -0.204 0.000 1.154 59 I CB 1.684 39.473 38.000 -0.351 0.000 1.315 59 I HN 0.881 9.030 8.210 -0.102 0.000 0.448 60 S N 6.759 122.347 115.700 -0.187 0.000 2.806 60 S HA 0.579 nan 4.470 nan 0.000 0.315 60 S C 0.301 174.860 174.600 -0.068 0.000 1.127 60 S CA -1.408 56.723 58.200 -0.116 0.000 0.918 60 S CB 2.896 66.043 63.200 -0.089 0.000 1.240 60 S HN 0.437 8.632 8.310 -0.191 0.000 0.552 61 G N -0.181 108.606 108.800 -0.022 0.000 2.176 61 G HA2 -0.319 nan 3.960 nan 0.000 0.252 61 G HA3 -0.319 nan 3.960 nan 0.000 0.252 61 G C -0.170 174.764 174.900 0.056 0.000 1.024 61 G CA 0.512 45.631 45.100 0.032 0.000 0.755 61 G HN 0.079 8.352 8.290 -0.028 0.000 0.507 62 L N -2.273 118.952 121.223 0.004 0.000 2.454 62 L HA 0.237 nan 4.340 nan 0.000 0.256 62 L C -0.157 176.804 176.870 0.151 0.000 1.136 62 L CA -0.412 54.453 54.840 0.041 0.000 0.804 62 L CB 1.151 43.115 42.059 -0.159 0.000 1.181 62 L HN -0.329 7.853 8.230 -0.033 0.028 0.469 63 K N 0.559 121.134 120.400 0.292 0.000 2.138 63 K HA 0.421 nan 4.320 nan 0.000 0.263 63 K C -2.080 174.637 176.600 0.196 0.000 0.965 63 K CA -2.931 53.479 56.287 0.205 0.000 0.868 63 K CB 0.636 33.247 32.500 0.185 0.000 1.083 63 K HN 0.151 8.719 8.250 0.530 0.000 0.443 64 P HA -0.109 nan 4.420 nan 0.000 0.271 64 P C -0.345 176.994 177.300 0.066 0.000 1.216 64 P CA 0.053 63.206 63.100 0.089 0.000 0.776 64 P CB 0.077 31.811 31.700 0.057 0.000 0.881 65 G N 0.631 109.458 108.800 0.046 0.000 2.283 65 G HA2 -0.541 nan 3.960 nan 0.000 0.280 65 G HA3 -0.541 nan 3.960 nan 0.000 0.280 65 G C -0.948 173.940 174.900 -0.019 0.000 1.029 65 G CA 0.524 45.626 45.100 0.004 0.000 0.840 65 G HN -0.040 8.281 8.290 0.052 0.000 0.505 66 V N -0.280 119.633 119.914 -0.001 0.000 2.628 66 V HA 0.135 nan 4.120 nan 0.000 0.306 66 V C -1.351 174.645 176.094 -0.163 0.000 1.045 66 V CA -1.138 61.090 62.300 -0.119 0.000 0.905 66 V CB 2.946 34.664 31.823 -0.176 0.000 0.997 66 V HN -0.501 7.710 8.190 0.076 0.025 0.436 67 D N 4.937 125.210 120.400 -0.211 0.000 2.312 67 D HA 0.263 nan 4.640 nan 0.000 0.252 67 D C -1.212 174.944 176.300 -0.241 0.000 1.150 67 D CA -0.023 53.896 54.000 -0.135 0.000 0.870 67 D CB 0.906 41.652 40.800 -0.091 0.000 1.153 67 D HN 0.307 8.559 8.370 -0.197 0.000 0.457 68 Y N 5.152 125.503 120.300 0.085 0.000 2.468 68 Y HA 0.557 nan 4.550 nan 0.000 0.342 68 Y C -0.591 175.380 175.900 0.119 0.000 1.021 68 Y CA -1.197 56.979 58.100 0.127 0.000 1.079 68 Y CB 4.296 42.863 38.460 0.178 0.000 1.226 68 Y HN 0.729 9.052 8.280 0.264 0.115 0.460 69 T N 4.487 119.201 114.554 0.267 0.000 2.771 69 T HA 0.639 nan 4.350 nan 0.000 0.281 69 T C -1.471 173.347 174.700 0.196 0.000 0.982 69 T CA 0.043 62.246 62.100 0.172 0.000 0.978 69 T CB 0.385 69.315 68.868 0.104 0.000 0.930 69 T HN 0.768 9.177 8.240 0.282 0.000 0.447 70 I N 7.871 128.522 120.570 0.136 0.000 2.498 70 I HA 0.633 nan 4.170 nan 0.000 0.290 70 I C -1.801 174.313 176.117 -0.005 0.000 1.032 70 I CA -0.993 60.366 61.300 0.099 0.000 1.073 70 I CB 3.107 41.148 38.000 0.068 0.000 1.251 70 I HN 1.031 9.306 8.210 0.109 0.000 0.426 71 T N 8.293 122.822 114.554 -0.043 0.000 2.893 71 T HA 0.686 nan 4.350 nan 0.000 0.293 71 T C -1.829 172.710 174.700 -0.268 0.000 1.027 71 T CA -0.814 61.179 62.100 -0.179 0.000 0.988 71 T CB 2.634 71.395 68.868 -0.178 0.000 1.043 71 T HN 0.680 8.927 8.240 0.013 0.000 0.461 72 V N 3.926 123.588 119.914 -0.420 0.000 2.555 72 V HA 0.802 nan 4.120 nan 0.000 0.302 72 V C -1.508 174.328 176.094 -0.430 0.000 1.038 72 V CA -1.386 60.636 62.300 -0.464 0.000 0.887 72 V CB 2.265 33.603 31.823 -0.809 0.000 0.991 72 V HN 0.849 8.788 8.190 -0.419 0.000 0.434 73 Y N 4.380 124.591 120.300 -0.149 0.000 2.446 73 Y HA 0.402 nan 4.550 nan 0.000 0.345 73 Y C -1.734 174.147 175.900 -0.031 0.000 0.984 73 Y CA -2.126 55.927 58.100 -0.079 0.000 1.058 73 Y CB 4.130 42.544 38.460 -0.076 0.000 1.220 73 Y HN 0.763 9.094 8.280 0.085 0.000 0.455 74 A N 1.897 124.768 122.820 0.084 0.000 2.305 74 A HA 0.813 nan 4.320 nan 0.000 0.322 74 A C -2.283 175.164 177.584 -0.228 0.000 1.187 74 A CA -1.479 50.491 52.037 -0.111 0.000 0.825 74 A CB 1.760 20.706 19.000 -0.090 0.000 1.164 74 A HN 0.379 8.574 8.150 0.075 0.000 0.498 75 V N 2.232 121.864 119.914 -0.470 0.000 2.448 75 V HA 0.377 nan 4.120 nan 0.000 0.295 75 V C -0.499 175.341 176.094 -0.424 0.000 1.025 75 V CA -1.497 60.485 62.300 -0.530 0.000 0.859 75 V CB 1.933 33.140 31.823 -1.025 0.000 0.988 75 V HN 0.462 8.290 8.190 -0.605 0.000 0.431 76 T N 2.924 117.331 114.554 -0.245 0.000 2.936 76 T HA 0.462 nan 4.350 nan 0.000 0.282 76 T C 1.093 175.726 174.700 -0.111 0.000 1.003 76 T CA -1.755 60.249 62.100 -0.160 0.000 1.005 76 T CB 2.250 71.057 68.868 -0.101 0.000 1.097 76 T HN -0.125 7.995 8.240 -0.200 0.000 0.532 77 G N -1.220 107.541 108.800 -0.065 0.000 3.440 77 G HA2 0.230 nan 3.960 nan 0.000 0.263 77 G HA3 0.230 nan 3.960 nan 0.000 0.263 77 G C -0.250 174.637 174.900 -0.022 0.000 1.236 77 G CA 0.012 45.095 45.100 -0.027 0.000 0.927 77 G HN 0.591 8.844 8.290 -0.062 0.000 0.530 78 R N -0.653 119.827 120.500 -0.033 0.000 2.508 78 R HA 0.188 nan 4.340 nan 0.000 0.300 78 R C -0.647 175.640 176.300 -0.022 0.000 0.970 78 R CA -0.329 55.758 56.100 -0.023 0.000 1.102 78 R CB 0.792 31.078 30.300 -0.023 0.000 1.246 78 R HN -0.508 7.619 8.270 -0.049 0.114 0.539 79 G N 0.175 108.958 108.800 -0.028 0.000 2.380 79 G HA2 -0.194 nan 3.960 nan 0.000 0.250 79 G HA3 -0.194 nan 3.960 nan 0.000 0.250 79 G C -3.227 171.652 174.900 -0.034 0.000 1.578 79 G CA -0.652 44.433 45.100 -0.024 0.000 0.974 79 G HN -0.648 7.621 8.290 -0.036 0.000 0.680 80 D N 2.264 122.646 120.400 -0.029 0.000 2.233 80 D HA 0.701 nan 4.640 nan 0.000 0.240 80 D C -1.178 175.103 176.300 -0.030 0.000 1.074 80 D CA -0.488 53.489 54.000 -0.039 0.000 0.838 80 D CB 0.996 41.777 40.800 -0.032 0.000 1.124 80 D HN -0.128 8.230 8.370 -0.019 0.000 0.475 81 S N 3.479 119.158 115.700 -0.034 0.000 2.631 81 S HA 0.159 nan 4.470 nan 0.000 0.267 81 S C -2.385 172.204 174.600 -0.018 0.000 1.096 81 S CA -0.856 57.328 58.200 -0.025 0.000 0.911 81 S CB 0.700 63.890 63.200 -0.017 0.000 1.175 81 S HN -0.081 8.204 8.310 -0.043 0.000 0.478 82 P HA -0.011 nan 4.420 nan 0.000 0.231 82 P C -0.490 176.815 177.300 0.008 0.000 1.158 82 P CA 0.913 64.022 63.100 0.015 0.000 0.763 82 P CB 0.319 32.032 31.700 0.020 0.000 0.805 83 A N -0.829 121.988 122.820 -0.005 0.000 2.958 83 A HA 0.048 nan 4.320 nan 0.000 0.247 83 A C -0.469 177.103 177.584 -0.020 0.000 1.679 83 A CA 0.337 52.368 52.037 -0.010 0.000 1.345 83 A CB -1.178 17.815 19.000 -0.011 0.000 1.013 83 A HN 0.245 8.310 8.150 -0.009 0.080 0.641 84 S N 0.469 116.157 115.700 -0.019 0.000 3.597 84 S HA 0.244 nan 4.470 nan 0.000 0.206 84 S C -0.483 174.103 174.600 -0.023 0.000 0.948 84 S CA 0.049 58.226 58.200 -0.039 0.000 0.863 84 S CB 2.312 65.472 63.200 -0.065 0.000 1.015 84 S HN -0.061 8.149 8.310 -0.005 0.096 0.616 85 S N -1.304 114.394 115.700 -0.003 0.000 2.570 85 S HA 0.241 nan 4.470 nan 0.000 0.286 85 S C -1.809 172.797 174.600 0.011 0.000 1.143 85 S CA -0.063 58.140 58.200 0.006 0.000 0.921 85 S CB 2.650 65.857 63.200 0.011 0.000 1.108 85 S HN -0.196 8.121 8.310 0.011 0.000 0.456 86 K N 3.289 123.687 120.400 -0.003 0.000 2.511 86 K HA 0.103 nan 4.320 nan 0.000 0.280 86 K C -2.000 174.545 176.600 -0.092 0.000 1.008 86 K CA -0.555 55.716 56.287 -0.027 0.000 1.050 86 K CB -0.543 31.943 32.500 -0.023 0.000 0.889 86 K HN -0.016 8.234 8.250 0.001 0.000 0.484 87 P HA 0.115 nan 4.420 nan 0.000 0.269 87 P C -1.623 175.512 177.300 -0.276 0.000 1.209 87 P CA -0.361 62.493 63.100 -0.409 0.000 0.776 87 P CB 0.435 31.726 31.700 -0.683 0.000 0.876 88 I N -0.949 119.437 120.570 -0.307 0.000 2.433 88 I HA 0.421 nan 4.170 nan 0.000 0.292 88 I C -1.413 174.585 176.117 -0.199 0.000 1.001 88 I CA -0.986 60.201 61.300 -0.187 0.000 1.119 88 I CB 2.453 40.380 38.000 -0.121 0.000 1.289 88 I HN 0.280 8.242 8.210 -0.412 0.000 0.438 89 S N 5.512 121.139 115.700 -0.122 0.000 2.595 89 S HA 0.926 nan 4.470 nan 0.000 0.281 89 S C -1.226 173.357 174.600 -0.028 0.000 1.117 89 S CA -1.063 57.084 58.200 -0.089 0.000 0.873 89 S CB 3.358 66.514 63.200 -0.073 0.000 1.108 89 S HN 0.117 8.372 8.310 -0.091 0.000 0.477 90 I N -3.136 117.435 120.570 0.003 0.000 3.004 90 I HA 0.460 nan 4.170 nan 0.000 0.305 90 I C -2.746 173.423 176.117 0.086 0.000 1.312 90 I CA -0.982 60.344 61.300 0.044 0.000 0.992 90 I CB 4.142 42.174 38.000 0.053 0.000 1.282 90 I HN 0.759 8.969 8.210 0.001 0.000 0.449 91 N N 2.892 121.655 118.700 0.104 0.000 2.372 91 N HA 0.719 nan 4.740 nan 0.000 0.291 91 N C -2.138 173.492 175.510 0.201 0.000 1.024 91 N CA -0.198 52.930 53.050 0.130 0.000 0.873 91 N CB 1.973 40.506 38.487 0.077 0.000 1.206 91 N HN 0.133 8.566 8.380 0.087 0.000 0.486 92 Y N 5.717 126.073 120.300 0.093 0.000 2.433 92 Y HA 0.156 nan 4.550 nan 0.000 0.337 92 Y C -2.534 173.447 175.900 0.135 0.000 1.026 92 Y CA -0.961 57.196 58.100 0.094 0.000 1.037 92 Y CB 3.959 42.469 38.460 0.083 0.000 1.245 92 Y HN 0.638 9.086 8.280 0.280 0.000 0.443 93 R N 7.976 128.149 120.500 -0.545 0.000 2.294 93 R HA 0.514 nan 4.340 nan 0.000 0.319 93 R C -0.736 175.189 176.300 -0.625 0.000 0.984 93 R CA -1.507 54.362 56.100 -0.384 0.000 0.861 93 R CB 1.714 31.854 30.300 -0.268 0.000 1.104 93 R HN 0.337 8.193 8.270 -0.691 0.000 0.451 94 T N 5.089 119.562 114.554 -0.135 0.000 2.930 94 T HA 0.107 nan 4.350 nan 0.000 0.306 94 T C 0.076 174.756 174.700 -0.032 0.000 1.045 94 T CA -0.561 61.558 62.100 0.031 0.000 1.134 94 T CB 0.397 69.389 68.868 0.206 0.000 0.961 94 T HN 0.218 8.502 8.240 0.073 0.000 0.545 95 E N 3.169 123.374 120.200 0.008 0.000 2.410 95 E HA 0.018 nan 4.350 nan 0.000 0.255 95 E C -0.268 176.346 176.600 0.023 0.000 1.194 95 E CA -0.219 56.183 56.400 0.004 0.000 0.955 95 E CB 0.933 30.654 29.700 0.035 0.000 0.988 95 E HN 0.051 8.456 8.360 0.076 0.000 0.461 96 I N 0.000 120.578 120.570 0.013 0.000 2.984 96 I HA 0.000 nan 4.170 nan 0.000 0.288 96 I CA 0.000 61.310 61.300 0.016 0.000 1.566 96 I CB 0.000 38.004 38.000 0.007 0.000 1.214 96 I HN 0.000 8.212 8.210 0.003 0.000 0.494