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 2uzc_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSNYSVSLVG PAPWGFRLQG GKDFNMPLTI SSLKDGGKAA QANVRIGDVV DATA SEQUENCE LSIDGINAQG MTHLEAQNKI KGCTGSLNMT LQRESDL 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 S N 0.623 116.343 115.700 0.033 0.000 2.767 2 S HA 0.378 4.848 4.470 0.001 0.000 0.253 2 S C -0.016 174.644 174.600 0.100 0.000 1.082 2 S CA -0.087 58.145 58.200 0.054 0.000 1.148 2 S CB -0.988 62.235 63.200 0.039 0.000 0.808 2 S HN 0.857 nan 8.310 nan 0.000 0.466 3 N N 2.069 120.820 118.700 0.085 0.000 2.472 3 N HA 0.642 5.383 4.740 0.001 0.000 0.289 3 N C -0.667 174.942 175.510 0.164 0.000 1.156 3 N CA -0.549 52.550 53.050 0.082 0.000 0.940 3 N CB 0.939 39.423 38.487 -0.006 0.000 1.200 3 N HN 0.576 nan 8.380 nan 0.000 0.511 4 Y N -2.887 117.389 120.300 -0.040 0.000 2.638 4 Y HA 0.737 5.287 4.550 0.001 0.000 0.335 4 Y C -1.062 174.806 175.900 -0.054 0.000 1.155 4 Y CA -1.081 56.994 58.100 -0.042 0.000 1.046 4 Y CB 0.805 39.240 38.460 -0.042 0.000 1.303 4 Y HN 0.272 nan 8.280 nan 0.000 0.460 5 S N 1.181 116.882 115.700 0.002 0.000 2.532 5 S HA 0.823 5.293 4.470 0.001 0.000 0.301 5 S C -0.843 173.760 174.600 0.005 0.000 1.083 5 S CA -0.497 57.648 58.200 -0.092 0.000 1.025 5 S CB 1.766 64.931 63.200 -0.058 0.000 1.056 5 S HN 1.193 nan 8.310 nan 0.000 0.494 6 V N -0.507 119.368 119.914 -0.066 0.000 2.962 6 V HA 0.945 5.066 4.120 0.001 0.000 0.313 6 V C -0.507 175.543 176.094 -0.074 0.000 1.099 6 V CA -0.613 61.670 62.300 -0.028 0.000 0.971 6 V CB 1.911 33.721 31.823 -0.022 0.000 1.028 6 V HN 0.724 nan 8.190 nan 0.000 0.430 7 S N 3.546 119.217 115.700 -0.048 0.000 2.746 7 S HA 0.636 5.106 4.470 0.001 0.000 0.273 7 S C -0.883 173.698 174.600 -0.031 0.000 1.172 7 S CA -0.594 57.570 58.200 -0.061 0.000 1.116 7 S CB 0.185 63.366 63.200 -0.032 0.000 1.057 7 S HN 0.769 nan 8.310 nan 0.000 0.483 8 L N 4.626 125.801 121.223 -0.080 0.000 2.265 8 L HA 0.538 4.879 4.340 0.001 0.000 0.288 8 L C -0.163 176.802 176.870 0.160 0.000 1.058 8 L CA -0.955 53.904 54.840 0.033 0.000 0.809 8 L CB 1.435 43.483 42.059 -0.019 0.000 1.179 8 L HN 0.276 nan 8.230 nan 0.000 0.429 9 V N 3.023 123.071 119.914 0.224 0.000 2.488 9 V HA 0.287 4.408 4.120 0.001 0.000 0.277 9 V C 1.103 177.415 176.094 0.365 0.000 1.046 9 V CA -0.276 62.171 62.300 0.245 0.000 0.986 9 V CB 1.062 32.967 31.823 0.138 0.000 0.989 9 V HN 0.919 nan 8.190 nan 0.000 0.475 10 G N 6.036 115.065 108.800 0.382 0.000 2.611 10 G HA2 0.441 4.402 3.960 0.001 0.000 0.273 10 G HA3 0.441 4.402 3.960 0.001 0.000 0.273 10 G C -2.249 172.655 174.900 0.006 0.000 1.305 10 G CA -0.789 44.389 45.100 0.130 0.000 1.010 10 G HN 0.640 nan 8.290 nan 0.000 0.509 11 P HA 0.394 nan 4.420 nan 0.000 0.277 11 P C 0.037 176.985 177.300 -0.587 0.000 1.240 11 P CA -0.195 62.747 63.100 -0.264 0.000 0.798 11 P CB 1.038 32.633 31.700 -0.175 0.000 0.979 12 A N 3.680 125.908 122.820 -0.987 0.000 2.409 12 A HA 0.349 4.669 4.320 0.001 0.000 0.246 12 A C -1.776 175.476 177.584 -0.553 0.000 1.099 12 A CA -0.731 50.573 52.037 -1.223 0.000 0.789 12 A CB -1.914 16.293 19.000 -1.323 0.000 1.053 12 A HN 0.470 nan 8.150 nan 0.000 0.503 13 P HA 0.076 nan 4.420 nan 0.000 0.268 13 P C -0.328 176.753 177.300 -0.366 0.000 1.205 13 P CA 0.120 62.975 63.100 -0.408 0.000 0.771 13 P CB 0.230 31.817 31.700 -0.188 0.000 0.858 14 W N 1.644 122.943 121.300 -0.002 0.000 2.658 14 W HA 0.233 4.893 4.660 0.001 0.000 0.263 14 W C 1.300 177.927 176.519 0.180 0.000 1.274 14 W CA 0.340 57.753 57.345 0.113 0.000 1.343 14 W CB -0.179 29.420 29.460 0.231 0.000 1.106 14 W HN 0.620 nan 8.180 nan 0.000 0.615 15 G N 0.614 109.571 108.800 0.261 0.000 2.215 15 G HA2 -0.190 3.771 3.960 0.001 0.000 0.198 15 G HA3 -0.190 3.771 3.960 0.001 0.000 0.198 15 G C -0.568 174.525 174.900 0.322 0.000 1.047 15 G CA -0.262 44.968 45.100 0.216 0.000 0.747 15 G HN 0.426 nan 8.290 nan 0.000 0.495 16 F N -1.949 118.077 119.950 0.126 0.000 2.711 16 F HA 0.894 5.422 4.527 0.001 0.000 0.313 16 F C -0.438 175.414 175.800 0.087 0.000 1.141 16 F CA -1.895 56.162 58.000 0.095 0.000 0.941 16 F CB 0.975 40.029 39.000 0.089 0.000 1.349 16 F HN 0.133 nan 8.300 nan 0.000 0.464 17 R N 1.144 121.778 120.500 0.223 0.000 2.892 17 R HA 0.810 5.150 4.340 0.001 0.000 0.265 17 R C -1.594 174.880 176.300 0.291 0.000 1.025 17 R CA -1.202 54.982 56.100 0.141 0.000 0.982 17 R CB 2.576 32.933 30.300 0.095 0.000 1.185 17 R HN 0.687 nan 8.270 nan 0.000 0.484 18 L N 0.986 122.339 121.223 0.216 0.000 2.333 18 L HA 0.517 4.858 4.340 0.001 0.000 0.269 18 L C -0.324 176.718 176.870 0.287 0.000 1.010 18 L CA -0.785 54.176 54.840 0.201 0.000 0.818 18 L CB 2.101 44.191 42.059 0.051 0.000 1.306 18 L HN 0.419 nan 8.230 nan 0.000 0.430 19 Q N 0.073 120.014 119.800 0.235 0.000 2.484 19 Q HA 0.708 5.048 4.340 0.001 0.000 0.285 19 Q C -0.209 175.935 176.000 0.240 0.000 1.097 19 Q CA -0.368 55.576 55.803 0.235 0.000 0.802 19 Q CB 2.747 31.522 28.738 0.062 0.000 1.444 19 Q HN 0.846 nan 8.270 nan 0.000 0.429 20 G N -0.387 108.547 108.800 0.224 0.000 2.681 20 G HA2 0.223 4.184 3.960 0.001 0.000 0.220 20 G HA3 0.223 4.184 3.960 0.001 0.000 0.220 20 G C -0.084 175.161 174.900 0.575 0.000 1.353 20 G CA -0.255 45.037 45.100 0.319 0.000 0.872 20 G HN 1.344 nan 8.290 nan 0.000 0.557 21 G N -1.878 107.176 108.800 0.423 0.000 2.369 21 G HA2 0.573 4.534 3.960 0.001 0.000 0.295 21 G HA3 0.573 4.534 3.960 0.001 0.000 0.295 21 G C 0.619 175.591 174.900 0.120 0.000 1.298 21 G CA 0.553 45.809 45.100 0.259 0.000 0.940 21 G HN 1.970 nan 8.290 nan 0.000 0.536 22 K N -0.876 119.535 120.400 0.019 0.000 2.209 22 K HA -0.100 4.221 4.320 0.001 0.000 0.204 22 K C 1.428 177.948 176.600 -0.133 0.000 1.048 22 K CA 2.491 58.755 56.287 -0.038 0.000 0.940 22 K CB -0.161 32.316 32.500 -0.038 0.000 0.729 22 K HN 0.439 nan 8.250 nan 0.000 0.451 23 D N -0.232 119.978 120.400 -0.317 0.000 2.363 23 D HA -0.044 4.597 4.640 0.001 0.000 0.226 23 D C -0.210 175.598 176.300 -0.818 0.000 1.020 23 D CA 0.269 53.898 54.000 -0.617 0.000 0.892 23 D CB -0.140 40.176 40.800 -0.806 0.000 0.900 23 D HN 0.175 nan 8.370 nan 0.000 0.531 24 F N -0.276 119.694 119.950 0.034 0.000 2.640 24 F HA 0.269 4.797 4.527 0.001 0.000 0.324 24 F C 1.339 177.154 175.800 0.025 0.000 1.077 24 F CA -1.606 56.411 58.000 0.028 0.000 0.965 24 F CB 0.920 39.943 39.000 0.038 0.000 1.351 24 F HN -0.360 nan 8.300 nan 0.000 0.487 25 N N 0.453 119.295 118.700 0.237 0.000 2.309 25 N HA -0.083 4.657 4.740 0.001 0.000 0.182 25 N C 0.262 175.839 175.510 0.112 0.000 1.018 25 N CA 0.933 54.059 53.050 0.128 0.000 0.876 25 N CB 0.114 38.657 38.487 0.094 0.000 0.972 25 N HN 0.559 nan 8.380 nan 0.000 0.434 26 M N 1.490 121.172 119.600 0.137 0.000 2.188 26 M HA 0.334 4.814 4.480 0.001 0.000 0.357 26 M C -2.368 174.013 176.300 0.134 0.000 1.204 26 M CA -2.112 53.250 55.300 0.103 0.000 1.095 26 M CB 1.287 33.931 32.600 0.074 0.000 1.604 26 M HN -0.052 nan 8.290 nan 0.000 0.464 27 P HA 0.038 nan 4.420 nan 0.000 0.275 27 P C -0.836 176.521 177.300 0.095 0.000 1.266 27 P CA -0.561 62.591 63.100 0.087 0.000 0.793 27 P CB 0.526 32.254 31.700 0.047 0.000 1.074 28 L N 0.799 122.068 121.223 0.076 0.000 2.562 28 L HA 0.142 4.482 4.340 0.001 0.000 0.271 28 L C -0.081 176.808 176.870 0.033 0.000 1.167 28 L CA 1.587 56.463 54.840 0.059 0.000 0.917 28 L CB -0.879 41.188 42.059 0.013 0.000 1.187 28 L HN 0.365 nan 8.230 nan 0.000 0.482 29 T N 5.731 120.316 114.554 0.052 0.000 2.912 29 T HA 0.469 4.819 4.350 0.001 0.000 0.299 29 T C -0.276 174.459 174.700 0.058 0.000 1.052 29 T CA -0.629 61.495 62.100 0.040 0.000 0.996 29 T CB 1.475 70.372 68.868 0.049 0.000 1.070 29 T HN 0.217 nan 8.240 nan 0.000 0.465 30 I N 3.685 124.275 120.570 0.033 0.000 2.581 30 I HA 0.083 4.253 4.170 0.001 0.000 0.285 30 I C 1.518 177.688 176.117 0.087 0.000 1.129 30 I CA 0.450 61.787 61.300 0.063 0.000 1.397 30 I CB 0.504 38.498 38.000 -0.010 0.000 1.399 30 I HN 0.872 nan 8.210 nan 0.000 0.537 31 S N 3.000 118.774 115.700 0.124 0.000 2.520 31 S HA 0.169 4.639 4.470 0.001 0.000 0.219 31 S C 0.621 175.275 174.600 0.090 0.000 1.028 31 S CA -0.291 57.965 58.200 0.093 0.000 0.921 31 S CB 0.661 63.916 63.200 0.092 0.000 0.844 31 S HN 0.606 nan 8.310 nan 0.000 0.495 32 S N -0.080 115.694 115.700 0.124 0.000 2.550 32 S HA 0.742 5.212 4.470 0.001 0.000 0.270 32 S C -2.366 172.327 174.600 0.155 0.000 1.145 32 S CA -0.627 57.639 58.200 0.110 0.000 0.852 32 S CB 1.696 64.950 63.200 0.089 0.000 1.119 32 S HN 0.395 nan 8.310 nan 0.000 0.465 33 L N 2.464 123.761 121.223 0.123 0.000 2.470 33 L HA 0.601 4.941 4.340 0.001 0.000 0.268 33 L C -0.593 176.339 176.870 0.105 0.000 0.964 33 L CA -0.307 54.617 54.840 0.141 0.000 0.839 33 L CB 1.947 44.071 42.059 0.107 0.000 1.276 33 L HN 0.573 nan 8.230 nan 0.000 0.403 34 K N 2.969 123.438 120.400 0.115 0.000 2.339 34 K HA 0.267 4.588 4.320 0.001 0.000 0.286 34 K C -0.609 176.032 176.600 0.069 0.000 1.050 34 K CA -0.235 56.099 56.287 0.079 0.000 0.956 34 K CB 0.272 32.816 32.500 0.073 0.000 0.990 34 K HN 0.718 nan 8.250 nan 0.000 0.475 35 D N 2.642 123.071 120.400 0.049 0.000 2.450 35 D HA 0.280 4.921 4.640 0.001 0.000 0.247 35 D C 1.384 177.708 176.300 0.040 0.000 1.162 35 D CA 2.024 56.048 54.000 0.040 0.000 0.879 35 D CB 0.585 41.402 40.800 0.029 0.000 1.163 35 D HN 0.873 nan 8.370 nan 0.000 0.472 36 G N 1.800 110.625 108.800 0.041 0.000 2.189 36 G HA2 -0.212 3.749 3.960 0.001 0.000 0.267 36 G HA3 -0.212 3.749 3.960 0.001 0.000 0.267 36 G C 0.810 175.742 174.900 0.054 0.000 0.975 36 G CA 0.146 45.270 45.100 0.040 0.000 0.644 36 G HN 0.815 nan 8.290 nan 0.000 0.537 37 G N -0.826 108.017 108.800 0.072 0.000 2.653 37 G HA2 0.488 4.449 3.960 0.001 0.000 0.265 37 G HA3 0.488 4.449 3.960 0.001 0.000 0.265 37 G C 0.951 175.925 174.900 0.125 0.000 1.237 37 G CA 0.383 45.541 45.100 0.097 0.000 0.946 37 G HN 0.349 nan 8.290 nan 0.000 0.522 38 K N -0.053 120.450 120.400 0.172 0.000 2.057 38 K HA -0.054 4.267 4.320 0.001 0.000 0.206 38 K C 2.832 179.549 176.600 0.196 0.000 1.050 38 K CA 1.276 57.684 56.287 0.203 0.000 0.935 38 K CB -0.141 32.540 32.500 0.302 0.000 0.715 38 K HN 0.414 nan 8.250 nan 0.000 0.439 39 A N 1.651 124.615 122.820 0.240 0.000 1.873 39 A HA -0.111 4.209 4.320 0.001 0.000 0.215 39 A C 2.418 180.056 177.584 0.091 0.000 1.186 39 A CA 1.812 53.940 52.037 0.151 0.000 0.616 39 A CB -0.841 18.268 19.000 0.181 0.000 0.823 39 A HN 0.314 nan 8.150 nan 0.000 0.442 40 A N -0.666 122.216 122.820 0.103 0.000 1.917 40 A HA -0.272 4.049 4.320 0.001 0.000 0.219 40 A C 2.097 179.709 177.584 0.046 0.000 1.182 40 A CA 1.846 53.922 52.037 0.065 0.000 0.633 40 A CB -0.648 18.392 19.000 0.067 0.000 0.819 40 A HN 0.668 nan 8.150 nan 0.000 0.448 41 Q N -1.182 118.653 119.800 0.060 0.000 2.369 41 Q HA 0.109 4.450 4.340 0.001 0.000 0.206 41 Q C 1.869 177.891 176.000 0.036 0.000 0.963 41 Q CA 0.704 56.534 55.803 0.044 0.000 0.894 41 Q CB -0.192 28.577 28.738 0.052 0.000 0.965 41 Q HN 0.677 nan 8.270 nan 0.000 0.475 42 A N 0.776 123.623 122.820 0.046 0.000 2.278 42 A HA -0.004 4.317 4.320 0.001 0.000 0.212 42 A C 0.251 177.843 177.584 0.014 0.000 1.213 42 A CA -0.064 51.996 52.037 0.038 0.000 0.840 42 A CB 0.142 19.174 19.000 0.053 0.000 0.866 42 A HN 0.356 nan 8.150 nan 0.000 0.489 43 N N -1.179 117.515 118.700 -0.010 0.000 2.776 43 N HA -0.129 4.612 4.740 0.001 0.000 0.250 43 N C -0.227 175.230 175.510 -0.088 0.000 1.112 43 N CA 0.941 53.949 53.050 -0.071 0.000 0.733 43 N CB -1.771 36.636 38.487 -0.133 0.000 1.097 43 N HN 0.249 nan 8.380 nan 0.000 0.558 44 V N 0.683 120.605 119.914 0.014 0.000 2.715 44 V HA 0.246 4.366 4.120 0.001 0.000 0.299 44 V C 0.972 177.076 176.094 0.015 0.000 1.054 44 V CA 0.344 62.681 62.300 0.062 0.000 1.077 44 V CB 1.247 33.065 31.823 -0.009 0.000 0.972 44 V HN 0.140 nan 8.190 nan 0.000 0.484 45 R N 2.940 123.458 120.500 0.030 0.000 2.795 45 R HA 0.588 4.929 4.340 0.001 0.000 0.275 45 R C -0.812 175.505 176.300 0.028 0.000 0.981 45 R CA -0.838 55.272 56.100 0.016 0.000 0.917 45 R CB 1.929 32.223 30.300 -0.009 0.000 1.202 45 R HN 0.603 nan 8.270 nan 0.000 0.469 46 I N 2.018 122.606 120.570 0.032 0.000 2.752 46 I HA -0.011 4.160 4.170 0.001 0.000 0.289 46 I C 1.281 177.417 176.117 0.032 0.000 1.197 46 I CA 1.607 62.929 61.300 0.038 0.000 1.432 46 I CB 0.447 38.472 38.000 0.041 0.000 1.359 46 I HN 1.033 nan 8.210 nan 0.000 0.571 47 G N 3.982 112.802 108.800 0.034 0.000 2.213 47 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 47 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 47 G C -0.013 174.907 174.900 0.033 0.000 0.991 47 G CA -0.401 44.718 45.100 0.031 0.000 0.629 47 G HN 0.593 nan 8.290 nan 0.000 0.517 48 D N 0.523 120.947 120.400 0.040 0.000 2.382 48 D HA 0.468 5.108 4.640 0.001 0.000 0.245 48 D C 0.514 176.817 176.300 0.005 0.000 1.120 48 D CA 0.038 54.070 54.000 0.053 0.000 0.890 48 D CB 1.835 42.709 40.800 0.124 0.000 1.201 48 D HN 0.170 nan 8.370 nan 0.000 0.433 49 V N 2.387 122.295 119.914 -0.010 0.000 2.427 49 V HA 0.147 4.267 4.120 0.001 0.000 0.286 49 V C 0.260 176.304 176.094 -0.084 0.000 1.034 49 V CA -0.828 61.454 62.300 -0.030 0.000 0.893 49 V CB 1.822 33.638 31.823 -0.012 0.000 0.982 49 V HN 0.244 nan 8.190 nan 0.000 0.452 50 V N 7.066 126.928 119.914 -0.086 0.000 2.427 50 V HA 0.174 4.294 4.120 0.001 0.000 0.268 50 V C 0.941 176.978 176.094 -0.095 0.000 1.046 50 V CA 0.170 62.397 62.300 -0.122 0.000 0.970 50 V CB 0.847 32.607 31.823 -0.106 0.000 1.001 50 V HN 0.740 nan 8.190 nan 0.000 0.476 51 L N 3.608 124.760 121.223 -0.119 0.000 2.253 51 L HA 0.199 4.540 4.340 0.001 0.000 0.205 51 L C 0.946 177.766 176.870 -0.083 0.000 1.078 51 L CA 0.652 55.437 54.840 -0.092 0.000 0.805 51 L CB 0.285 42.284 42.059 -0.100 0.000 0.963 51 L HN 0.807 nan 8.230 nan 0.000 0.459 52 S N -0.750 114.888 115.700 -0.104 0.000 2.556 52 S HA 0.676 5.146 4.470 0.001 0.000 0.271 52 S C -0.962 173.577 174.600 -0.102 0.000 1.135 52 S CA -0.740 57.407 58.200 -0.089 0.000 0.858 52 S CB 2.253 65.403 63.200 -0.082 0.000 1.114 52 S HN 0.037 nan 8.310 nan 0.000 0.468 53 I N 1.653 122.175 120.570 -0.080 0.000 2.478 53 I HA 0.407 4.577 4.170 0.001 0.000 0.287 53 I C -0.533 175.542 176.117 -0.069 0.000 1.042 53 I CA -0.296 60.954 61.300 -0.083 0.000 1.067 53 I CB 1.744 39.708 38.000 -0.059 0.000 1.233 53 I HN 0.960 nan 8.210 nan 0.000 0.431 54 D N 5.167 125.518 120.400 -0.081 0.000 2.751 54 D HA -0.204 4.436 4.640 0.001 0.000 0.233 54 D C 1.100 177.372 176.300 -0.048 0.000 1.149 54 D CA 1.817 55.780 54.000 -0.062 0.000 0.682 54 D CB -0.691 40.082 40.800 -0.045 0.000 1.068 54 D HN 1.138 nan 8.370 nan 0.000 0.429 55 G N -1.396 107.371 108.800 -0.055 0.000 2.179 55 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 55 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 55 G C 0.471 175.347 174.900 -0.039 0.000 0.977 55 G CA 0.227 45.300 45.100 -0.045 0.000 0.641 55 G HN 0.584 nan 8.290 nan 0.000 0.533 56 I N 0.930 121.476 120.570 -0.040 0.000 2.377 56 I HA 0.229 4.400 4.170 0.001 0.000 0.293 56 I C 0.337 176.431 176.117 -0.038 0.000 0.987 56 I CA -1.093 60.187 61.300 -0.033 0.000 1.185 56 I CB 1.395 39.379 38.000 -0.026 0.000 1.341 56 I HN 0.041 nan 8.210 nan 0.000 0.455 57 N N 4.537 123.217 118.700 -0.033 0.000 2.411 57 N HA -0.002 4.739 4.740 0.001 0.000 0.265 57 N C 0.566 176.057 175.510 -0.032 0.000 1.266 57 N CA 0.332 53.361 53.050 -0.034 0.000 0.889 57 N CB 1.363 39.833 38.487 -0.028 0.000 1.069 57 N HN 0.780 nan 8.380 nan 0.000 0.476 58 A N 3.886 126.683 122.820 -0.037 0.000 2.178 58 A HA -0.010 4.311 4.320 0.001 0.000 0.211 58 A C 1.650 179.221 177.584 -0.022 0.000 1.157 58 A CA 0.467 52.485 52.037 -0.032 0.000 0.780 58 A CB -0.064 18.910 19.000 -0.043 0.000 0.828 58 A HN 0.826 nan 8.150 nan 0.000 0.476 59 Q N -0.574 119.213 119.800 -0.022 0.000 2.436 59 Q HA -0.011 4.330 4.340 0.001 0.000 0.209 59 Q C 1.251 177.245 176.000 -0.011 0.000 0.965 59 Q CA 0.809 56.604 55.803 -0.014 0.000 0.910 59 Q CB -0.013 28.715 28.738 -0.015 0.000 0.980 59 Q HN 0.589 nan 8.270 nan 0.000 0.491 60 G N -0.159 108.632 108.800 -0.015 0.000 3.899 60 G HA2 0.359 4.320 3.960 0.001 0.000 0.293 60 G HA3 0.359 4.320 3.960 0.001 0.000 0.293 60 G C -0.174 174.717 174.900 -0.016 0.000 1.054 60 G CA -0.335 44.756 45.100 -0.016 0.000 0.846 60 G HN 0.032 nan 8.290 nan 0.000 0.525 61 M N 1.773 121.366 119.600 -0.012 0.000 2.404 61 M HA 0.327 4.807 4.480 0.001 0.000 0.338 61 M C 0.747 177.046 176.300 -0.000 0.000 1.150 61 M CA -0.644 54.652 55.300 -0.007 0.000 1.016 61 M CB 1.934 34.530 32.600 -0.006 0.000 1.672 61 M HN 0.169 nan 8.290 nan 0.000 0.448 62 T N -2.913 111.641 114.554 0.001 0.000 2.802 62 T HA 0.055 4.406 4.350 0.001 0.000 0.305 62 T C 0.933 175.694 174.700 0.102 0.000 1.053 62 T CA -0.026 62.083 62.100 0.016 0.000 1.058 62 T CB 0.603 69.471 68.868 -0.000 0.000 0.988 62 T HN 0.821 nan 8.240 nan 0.000 0.539 63 H N 0.256 119.375 119.070 0.081 0.000 2.319 63 H HA -0.090 4.466 4.556 0.001 0.000 0.297 63 H C 1.930 177.320 175.328 0.102 0.000 1.097 63 H CA 2.018 58.158 56.048 0.153 0.000 1.285 63 H CB -0.198 29.754 29.762 0.316 0.000 1.368 63 H HN 0.431 nan 8.280 nan 0.000 0.495 64 L N 1.057 122.457 121.223 0.295 0.000 2.083 64 L HA -0.117 4.224 4.340 0.001 0.000 0.209 64 L C 2.010 178.938 176.870 0.097 0.000 1.083 64 L CA 1.715 56.672 54.840 0.194 0.000 0.752 64 L CB -0.579 41.562 42.059 0.137 0.000 0.899 64 L HN 0.390 nan 8.230 nan 0.000 0.433 65 E N -0.614 119.627 120.200 0.069 0.000 2.058 65 E HA -0.252 4.099 4.350 0.001 0.000 0.194 65 E C 2.179 178.791 176.600 0.021 0.000 0.997 65 E CA 1.301 57.722 56.400 0.035 0.000 0.801 65 E CB -0.308 29.405 29.700 0.022 0.000 0.746 65 E HN 0.642 nan 8.360 nan 0.000 0.450 66 A N 1.139 123.962 122.820 0.005 0.000 1.877 66 A HA -0.281 4.040 4.320 0.001 0.000 0.216 66 A C 2.132 179.709 177.584 -0.012 0.000 1.186 66 A CA 1.733 53.759 52.037 -0.020 0.000 0.620 66 A CB -0.587 18.378 19.000 -0.059 0.000 0.822 66 A HN 0.252 nan 8.150 nan 0.000 0.443 67 Q N -0.405 119.384 119.800 -0.019 0.000 2.096 67 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 67 Q C 1.650 177.671 176.000 0.035 0.000 0.982 67 Q CA 1.825 57.633 55.803 0.008 0.000 0.850 67 Q CB -0.172 28.597 28.738 0.052 0.000 0.901 67 Q HN 0.645 nan 8.270 nan 0.000 0.422 68 N N 0.521 119.245 118.700 0.040 0.000 2.270 68 N HA -0.131 4.609 4.740 0.001 0.000 0.181 68 N C 1.520 177.054 175.510 0.040 0.000 1.016 68 N CA 1.085 54.160 53.050 0.041 0.000 0.870 68 N CB -0.149 38.361 38.487 0.038 0.000 0.979 68 N HN 0.164 nan 8.380 nan 0.000 0.431 69 K N 1.356 121.775 120.400 0.031 0.000 2.032 69 K HA 0.018 4.339 4.320 0.001 0.000 0.209 69 K C 1.917 178.542 176.600 0.042 0.000 1.048 69 K CA 0.928 57.231 56.287 0.026 0.000 0.927 69 K CB -0.284 32.222 32.500 0.009 0.000 0.712 69 K HN 0.083 nan 8.250 nan 0.000 0.441 70 I N 0.696 121.296 120.570 0.051 0.000 2.179 70 I HA -0.306 3.865 4.170 0.001 0.000 0.242 70 I C 2.091 178.311 176.117 0.171 0.000 1.088 70 I CA 1.492 62.844 61.300 0.086 0.000 1.357 70 I CB -0.200 37.859 38.000 0.099 0.000 1.051 70 I HN 0.159 nan 8.210 nan 0.000 0.409 71 K N 0.540 121.017 120.400 0.128 0.000 2.209 71 K HA -0.081 4.239 4.320 0.001 0.000 0.204 71 K C 1.988 178.658 176.600 0.115 0.000 1.048 71 K CA 1.263 57.625 56.287 0.125 0.000 0.940 71 K CB -0.344 32.195 32.500 0.065 0.000 0.729 71 K HN 0.441 nan 8.250 nan 0.000 0.451 72 G N 0.572 109.427 108.800 0.093 0.000 2.813 72 G HA2 -0.136 3.825 3.960 0.001 0.000 0.209 72 G HA3 -0.136 3.825 3.960 0.001 0.000 0.209 72 G C 0.245 175.202 174.900 0.095 0.000 1.150 72 G CA -0.265 44.880 45.100 0.075 0.000 0.785 72 G HN 0.334 nan 8.290 nan 0.000 0.535 73 C N 3.468 122.850 119.300 0.137 0.000 2.624 73 C HA 0.587 5.047 4.460 0.001 0.000 0.397 73 C C 0.983 176.112 174.990 0.231 0.000 1.331 73 C CA -0.223 58.889 59.018 0.156 0.000 1.716 73 C CB -1.176 26.645 27.740 0.135 0.000 2.452 73 C HN 0.396 nan 8.230 nan 0.000 0.586 74 T N 3.504 118.154 114.554 0.160 0.000 2.855 74 T HA 0.743 5.094 4.350 0.001 0.000 0.281 74 T C 0.802 175.595 174.700 0.156 0.000 1.007 74 T CA 0.314 62.505 62.100 0.152 0.000 1.009 74 T CB 1.577 70.497 68.868 0.087 0.000 0.983 74 T HN 2.044 nan 8.240 nan 0.000 0.455 75 G N 2.438 111.344 108.800 0.176 0.000 4.315 75 G HA2 -0.176 3.784 3.960 0.001 0.000 0.280 75 G HA3 -0.176 3.784 3.960 0.001 0.000 0.280 75 G C 0.034 175.080 174.900 0.242 0.000 1.649 75 G CA 0.022 45.216 45.100 0.156 0.000 1.108 75 G HN 1.157 nan 8.290 nan 0.000 0.667 76 S N -0.121 115.679 115.700 0.168 0.000 2.536 76 S HA 0.678 5.148 4.470 0.001 0.000 0.298 76 S C -0.893 173.656 174.600 -0.085 0.000 1.083 76 S CA -0.298 57.961 58.200 0.098 0.000 0.995 76 S CB 1.875 65.095 63.200 0.033 0.000 1.058 76 S HN 1.233 nan 8.310 nan 0.000 0.488 77 L N 4.302 125.260 121.223 -0.442 0.000 2.255 77 L HA 0.524 4.864 4.340 0.001 0.000 0.289 77 L C -0.913 175.733 176.870 -0.374 0.000 1.046 77 L CA -0.202 54.267 54.840 -0.618 0.000 0.816 77 L CB 0.281 41.464 42.059 -1.460 0.000 1.197 77 L HN 0.455 nan 8.230 nan 0.000 0.427 78 N N 6.956 125.517 118.700 -0.231 0.000 2.438 78 N HA 0.573 5.314 4.740 0.001 0.000 0.282 78 N C -0.884 174.517 175.510 -0.180 0.000 1.037 78 N CA -0.118 52.829 53.050 -0.172 0.000 0.942 78 N CB 1.753 40.173 38.487 -0.111 0.000 1.136 78 N HN 0.632 nan 8.380 nan 0.000 0.481 79 M N 0.359 119.843 119.600 -0.193 0.000 2.484 79 M HA 0.300 4.781 4.480 0.001 0.000 0.289 79 M C -0.419 175.740 176.300 -0.234 0.000 1.206 79 M CA -0.829 54.344 55.300 -0.212 0.000 0.892 79 M CB 2.666 35.109 32.600 -0.262 0.000 1.712 79 M HN 0.440 nan 8.290 nan 0.000 0.462 80 T N 0.752 115.165 114.554 -0.235 0.000 2.829 80 T HA 0.856 5.206 4.350 0.001 0.000 0.280 80 T C -0.961 173.526 174.700 -0.355 0.000 0.999 80 T CA -0.705 61.221 62.100 -0.288 0.000 0.983 80 T CB 1.169 69.926 68.868 -0.186 0.000 0.968 80 T HN 0.437 nan 8.240 nan 0.000 0.446 81 L N 1.698 122.579 121.223 -0.569 0.000 2.350 81 L HA 0.595 4.935 4.340 0.001 0.000 0.260 81 L C -0.118 176.546 176.870 -0.344 0.000 1.015 81 L CA -0.885 53.643 54.840 -0.520 0.000 0.821 81 L CB 2.275 43.914 42.059 -0.700 0.000 1.370 81 L HN 0.753 nan 8.230 nan 0.000 0.416 82 Q N 1.295 121.019 119.800 -0.127 0.000 2.257 82 Q HA 0.337 4.678 4.340 0.001 0.000 0.255 82 Q C -0.370 175.694 176.000 0.107 0.000 0.920 82 Q CA -0.720 55.085 55.803 0.004 0.000 0.927 82 Q CB 1.072 29.806 28.738 -0.007 0.000 1.229 82 Q HN 0.360 nan 8.270 nan 0.000 0.433 83 R N 3.361 123.969 120.500 0.180 0.000 4.576 83 R HA 0.013 4.354 4.340 0.001 0.000 0.185 83 R C -0.170 176.175 176.300 0.076 0.000 1.837 83 R CA 0.075 56.278 56.100 0.171 0.000 1.520 83 R CB 0.160 30.521 30.300 0.102 0.000 1.403 83 R HN 0.674 nan 8.270 nan 0.000 0.831 84 E N -0.126 120.112 120.200 0.063 0.000 2.482 84 E HA -0.073 4.278 4.350 0.001 0.000 0.196 84 E C 1.459 178.075 176.600 0.028 0.000 1.047 84 E CA 0.614 57.036 56.400 0.036 0.000 0.869 84 E CB 0.331 30.049 29.700 0.030 0.000 0.836 84 E HN 0.373 nan 8.360 nan 0.000 0.520 85 S N 0.344 116.061 115.700 0.030 0.000 2.481 85 S HA -0.072 4.399 4.470 0.001 0.000 0.231 85 S C 0.687 175.289 174.600 0.004 0.000 0.996 85 S CA 0.134 58.343 58.200 0.015 0.000 0.942 85 S CB 0.004 63.211 63.200 0.012 0.000 0.768 85 S HN -0.052 nan 8.310 nan 0.000 0.520 86 D N 2.333 122.734 120.400 0.002 0.000 2.346 86 D HA 0.347 4.988 4.640 0.001 0.000 0.260 86 D C 0.160 176.462 176.300 0.003 0.000 1.252 86 D CA 0.188 54.187 54.000 -0.003 0.000 0.895 86 D CB 0.656 41.453 40.800 -0.005 0.000 1.097 86 D HN 0.353 nan 8.370 nan 0.000 0.489 87 L N 0.000 121.224 121.223 0.001 0.000 2.949 87 L HA 0.000 4.341 4.340 0.001 0.000 0.249 87 L CA 0.000 54.842 54.840 0.003 0.000 0.813 87 L CB 0.000 42.061 42.059 0.003 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502