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 1fb6_1_A DATA FIRST_RESID 9 DATA SEQUENCE VQDVNDSSWK EFVLESEVPV MVDFWAPWCG PCKLIAPVID ELAKEYSGKI DATA SEQUENCE AVYKLNTDEA PGIATQYNIR SIPTVLFFKN GERKESIIGA VPKSTLTDSI DATA SEQUENCE EKYL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.081 176.094 -0.022 0.000 1.182 9 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 9 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 10 Q N 2.658 122.464 119.800 0.009 0.000 2.337 10 Q HA 0.201 4.539 4.340 -0.003 0.000 0.270 10 Q C -0.489 175.654 176.000 0.239 0.000 1.002 10 Q CA 0.365 56.245 55.803 0.128 0.000 0.888 10 Q CB 0.983 29.820 28.738 0.164 0.000 1.222 10 Q HN 0.733 nan 8.270 nan 0.000 0.400 11 D N 1.451 121.981 120.400 0.216 0.000 2.313 11 D HA 0.281 4.919 4.640 -0.003 0.000 0.247 11 D C -0.599 175.844 176.300 0.239 0.000 1.094 11 D CA -0.194 53.938 54.000 0.220 0.000 0.925 11 D CB 1.743 42.652 40.800 0.181 0.000 1.188 11 D HN 0.223 nan 8.370 nan 0.000 0.430 12 V N 1.631 121.646 119.914 0.170 0.000 2.789 12 V HA 0.504 4.623 4.120 -0.003 0.000 0.311 12 V C -1.133 174.994 176.094 0.056 0.000 1.073 12 V CA -0.500 61.843 62.300 0.071 0.000 0.921 12 V CB 2.018 33.821 31.823 -0.035 0.000 1.009 12 V HN 0.811 nan 8.190 nan 0.000 0.426 13 N N 2.492 121.191 118.700 -0.001 0.000 3.229 13 N HA 0.470 5.209 4.740 -0.003 0.000 0.315 13 N C 0.217 175.726 175.510 -0.002 0.000 1.520 13 N CA -0.446 52.600 53.050 -0.007 0.000 0.769 13 N CB 0.464 38.933 38.487 -0.030 0.000 1.766 13 N HN 0.371 nan 8.380 nan 0.000 0.618 14 D N -0.351 120.025 120.400 -0.040 0.000 2.182 14 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 14 D C 0.919 177.203 176.300 -0.027 0.000 0.986 14 D CA 1.440 55.413 54.000 -0.044 0.000 0.847 14 D CB -0.228 40.535 40.800 -0.063 0.000 0.942 14 D HN 0.494 nan 8.370 nan 0.000 0.467 15 S N -0.128 115.534 115.700 -0.064 0.000 2.470 15 S HA -0.040 4.428 4.470 -0.003 0.000 0.225 15 S C 1.914 176.409 174.600 -0.175 0.000 1.006 15 S CA 0.698 58.842 58.200 -0.093 0.000 0.934 15 S CB 0.205 63.351 63.200 -0.091 0.000 0.778 15 S HN 0.331 nan 8.310 nan 0.000 0.517 16 S N -0.526 115.012 115.700 -0.271 0.000 2.559 16 S HA 0.133 4.602 4.470 -0.003 0.000 0.226 16 S C 1.211 175.520 174.600 -0.485 0.000 1.000 16 S CA -0.667 57.169 58.200 -0.608 0.000 0.948 16 S CB -0.423 62.083 63.200 -1.158 0.000 0.870 16 S HN 0.682 nan 8.310 nan 0.000 0.497 17 W N 3.311 124.394 121.300 -0.361 0.000 2.315 17 W HA -0.184 4.475 4.660 -0.002 0.000 0.323 17 W C 1.504 177.899 176.519 -0.208 0.000 1.233 17 W CA 1.731 58.916 57.345 -0.267 0.000 1.267 17 W CB -0.330 29.038 29.460 -0.154 0.000 1.160 17 W HN 0.337 nan 8.180 nan 0.000 0.474 18 K N -0.035 120.367 120.400 0.004 0.000 2.044 18 K HA -0.278 4.041 4.320 -0.003 0.000 0.210 18 K C 2.048 178.569 176.600 -0.132 0.000 1.049 18 K CA 2.122 58.378 56.287 -0.053 0.000 0.927 18 K CB -0.617 31.896 32.500 0.022 0.000 0.713 18 K HN 0.249 nan 8.250 nan 0.000 0.443 19 E N 0.087 120.212 120.200 -0.124 0.000 2.015 19 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 19 E C 1.913 178.556 176.600 0.071 0.000 0.991 19 E CA 1.092 57.473 56.400 -0.032 0.000 0.802 19 E CB 0.009 29.689 29.700 -0.032 0.000 0.759 19 E HN 0.125 nan 8.360 nan 0.000 0.447 20 F N 0.303 120.065 119.950 -0.314 0.000 2.146 20 F HA -0.112 4.414 4.527 -0.003 0.000 0.298 20 F C 2.245 177.741 175.800 -0.506 0.000 1.096 20 F CA 0.668 58.401 58.000 -0.445 0.000 1.275 20 F CB -0.800 37.702 39.000 -0.831 0.000 1.008 20 F HN 0.006 nan 8.300 nan 0.000 0.480 21 V N -0.552 119.031 119.914 -0.552 0.000 2.490 21 V HA -0.080 4.038 4.120 -0.003 0.000 0.238 21 V C 2.326 178.104 176.094 -0.527 0.000 1.056 21 V CA 0.704 62.554 62.300 -0.749 0.000 1.075 21 V CB -0.650 30.130 31.823 -1.740 0.000 0.746 21 V HN 0.132 nan 8.190 nan 0.000 0.479 22 L N 0.187 121.107 121.223 -0.505 0.000 2.275 22 L HA -0.043 4.295 4.340 -0.003 0.000 0.215 22 L C 1.874 178.690 176.870 -0.090 0.000 1.119 22 L CA 1.380 56.087 54.840 -0.221 0.000 0.790 22 L CB -0.413 41.582 42.059 -0.108 0.000 0.919 22 L HN 0.459 nan 8.230 nan 0.000 0.443 23 E N -0.736 119.413 120.200 -0.086 0.000 2.501 23 E HA 0.068 4.416 4.350 -0.003 0.000 0.200 23 E C 0.559 177.151 176.600 -0.014 0.000 1.016 23 E CA -0.213 56.170 56.400 -0.027 0.000 0.921 23 E CB 0.656 30.350 29.700 -0.010 0.000 1.034 23 E HN 0.129 nan 8.360 nan 0.000 0.468 24 S N 1.269 116.952 115.700 -0.029 0.000 2.560 24 S HA -0.032 4.436 4.470 -0.003 0.000 0.284 24 S C 1.113 175.717 174.600 0.006 0.000 1.327 24 S CA -0.171 58.027 58.200 -0.004 0.000 1.055 24 S CB 0.687 63.888 63.200 0.003 0.000 0.868 24 S HN 0.082 nan 8.310 nan 0.000 0.506 25 E N 1.755 121.960 120.200 0.009 0.000 2.442 25 E HA 0.085 4.433 4.350 -0.003 0.000 0.195 25 E C 0.638 177.250 176.600 0.020 0.000 1.030 25 E CA 0.368 56.776 56.400 0.014 0.000 0.869 25 E CB 0.144 29.851 29.700 0.010 0.000 0.857 25 E HN 0.586 nan 8.360 nan 0.000 0.505 26 V N -1.775 118.149 119.914 0.018 0.000 3.046 26 V HA 0.570 4.688 4.120 -0.003 0.000 0.316 26 V C -2.730 173.384 176.094 0.033 0.000 1.104 26 V CA -3.060 59.256 62.300 0.026 0.000 1.006 26 V CB 1.419 33.252 31.823 0.017 0.000 1.058 26 V HN -0.265 nan 8.190 nan 0.000 0.440 27 P HA 0.260 nan 4.420 nan 0.000 0.267 27 P C -0.818 176.514 177.300 0.053 0.000 1.200 27 P CA 0.155 63.291 63.100 0.061 0.000 0.772 27 P CB 0.602 32.370 31.700 0.113 0.000 0.855 28 V N 4.031 123.987 119.914 0.071 0.000 2.555 28 V HA 0.476 4.594 4.120 -0.003 0.000 0.302 28 V C -0.039 176.073 176.094 0.031 0.000 1.038 28 V CA -0.529 61.800 62.300 0.049 0.000 0.887 28 V CB 1.718 33.576 31.823 0.058 0.000 0.991 28 V HN 0.547 nan 8.190 nan 0.000 0.434 29 M N 5.203 124.747 119.600 -0.093 0.000 2.181 29 M HA 0.664 5.142 4.480 -0.003 0.000 0.323 29 M C -1.772 174.443 176.300 -0.140 0.000 1.004 29 M CA -0.472 54.643 55.300 -0.309 0.000 0.941 29 M CB 1.554 33.926 32.600 -0.380 0.000 1.579 29 M HN 0.481 nan 8.290 nan 0.000 0.427 30 V N 3.848 123.734 119.914 -0.047 0.000 2.448 30 V HA 0.343 4.462 4.120 -0.003 0.000 0.295 30 V C -0.887 175.273 176.094 0.109 0.000 1.025 30 V CA -0.685 61.668 62.300 0.089 0.000 0.859 30 V CB 1.820 33.793 31.823 0.249 0.000 0.988 30 V HN 0.787 nan 8.190 nan 0.000 0.431 31 D N 3.632 124.065 120.400 0.054 0.000 2.373 31 D HA 0.433 5.071 4.640 -0.003 0.000 0.227 31 D C -0.891 175.508 176.300 0.166 0.000 1.091 31 D CA -0.200 53.875 54.000 0.125 0.000 0.840 31 D CB 0.667 41.493 40.800 0.043 0.000 1.060 31 D HN 0.237 nan 8.370 nan 0.000 0.502 32 F N 5.188 125.245 119.950 0.180 0.000 2.411 32 F HA 0.427 4.952 4.527 -0.003 0.000 0.355 32 F C 0.193 176.109 175.800 0.194 0.000 1.117 32 F CA -0.480 57.624 58.000 0.173 0.000 1.139 32 F CB 0.544 39.599 39.000 0.091 0.000 1.120 32 F HN 0.337 nan 8.300 nan 0.000 0.493 33 W N 2.110 123.425 121.300 0.025 0.000 3.039 33 W HA 0.902 5.561 4.660 -0.002 0.000 0.354 33 W C -1.963 174.436 176.519 -0.200 0.000 1.206 33 W CA -2.000 55.285 57.345 -0.100 0.000 1.134 33 W CB 1.330 30.729 29.460 -0.101 0.000 1.493 33 W HN 0.698 nan 8.180 nan 0.000 0.591 34 A N 0.647 123.097 122.820 -0.616 0.000 2.594 34 A HA 0.573 4.891 4.320 -0.003 0.000 0.296 34 A C -2.414 174.751 177.584 -0.697 0.000 1.061 34 A CA -1.008 50.402 52.037 -1.045 0.000 0.689 34 A CB 1.225 19.496 19.000 -1.216 0.000 1.280 34 A HN 0.225 nan 8.150 nan 0.000 0.406 35 P HA -0.158 nan 4.420 nan 0.000 0.217 35 P C 1.230 178.523 177.300 -0.013 0.000 1.148 35 P CA 2.024 65.094 63.100 -0.050 0.000 0.834 35 P CB 0.005 31.718 31.700 0.022 0.000 0.783 36 W N -2.209 119.113 121.300 0.037 0.000 3.047 36 W HA 0.223 4.882 4.660 -0.002 0.000 0.250 36 W C 0.008 176.562 176.519 0.058 0.000 1.314 36 W CA -0.397 56.972 57.345 0.040 0.000 1.540 36 W CB -1.388 28.079 29.460 0.012 0.000 1.127 36 W HN -0.090 nan 8.180 nan 0.000 0.679 37 C N 4.081 123.170 119.300 -0.351 0.000 2.416 37 C HA 0.539 4.997 4.460 -0.003 0.000 0.355 37 C C 2.114 177.100 174.990 -0.006 0.000 1.211 37 C CA 0.608 59.494 59.018 -0.219 0.000 1.699 37 C CB -0.243 27.173 27.740 -0.541 0.000 2.310 37 C HN 0.468 nan 8.230 nan 0.000 0.539 38 G N 6.532 115.381 108.800 0.082 0.000 2.414 38 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.215 38 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.215 38 G C -0.591 174.340 174.900 0.051 0.000 1.188 38 G CA 0.855 45.999 45.100 0.073 0.000 0.783 38 G HN 0.631 nan 8.290 nan 0.000 0.537 39 P HA -0.017 nan 4.420 nan 0.000 0.219 39 P C 1.745 179.066 177.300 0.036 0.000 1.146 39 P CA 0.737 63.863 63.100 0.045 0.000 0.808 39 P CB -0.110 31.622 31.700 0.053 0.000 0.779 40 C N -0.415 118.904 119.300 0.033 0.000 2.411 40 C HA -0.131 4.328 4.460 -0.003 0.000 0.279 40 C C 2.370 177.369 174.990 0.016 0.000 1.288 40 C CA 0.898 59.941 59.018 0.042 0.000 1.764 40 C CB -1.364 26.421 27.740 0.075 0.000 1.974 40 C HN 0.324 nan 8.230 nan 0.000 0.498 41 K N 0.170 120.577 120.400 0.013 0.000 2.148 41 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 41 K C 1.674 178.263 176.600 -0.018 0.000 1.050 41 K CA 0.910 57.190 56.287 -0.012 0.000 0.942 41 K CB -0.230 32.273 32.500 0.006 0.000 0.724 41 K HN 0.284 nan 8.250 nan 0.000 0.446 42 L N 0.920 122.143 121.223 0.000 0.000 2.291 42 L HA -0.061 4.277 4.340 -0.003 0.000 0.214 42 L C 1.895 178.763 176.870 -0.003 0.000 1.120 42 L CA 1.364 56.205 54.840 0.002 0.000 0.799 42 L CB -0.175 41.892 42.059 0.015 0.000 0.925 42 L HN 0.221 nan 8.230 nan 0.000 0.446 43 I N -5.285 115.282 120.570 -0.005 0.000 3.645 43 I HA 0.224 4.392 4.170 -0.003 0.000 0.300 43 I C 2.244 178.338 176.117 -0.037 0.000 1.260 43 I CA 0.655 61.951 61.300 -0.007 0.000 1.365 43 I CB -0.606 37.401 38.000 0.013 0.000 1.077 43 I HN -0.028 nan 8.210 nan 0.000 0.439 44 A N 2.701 125.479 122.820 -0.069 0.000 1.892 44 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 44 A C 0.255 177.781 177.584 -0.097 0.000 1.188 44 A CA 2.145 54.107 52.037 -0.125 0.000 0.631 44 A CB -2.002 16.892 19.000 -0.177 0.000 0.822 44 A HN 0.386 nan 8.150 nan 0.000 0.447 45 P HA -0.089 nan 4.420 nan 0.000 0.216 45 P C 1.588 178.867 177.300 -0.035 0.000 1.153 45 P CA 1.295 64.365 63.100 -0.050 0.000 0.848 45 P CB -0.129 31.550 31.700 -0.034 0.000 0.787 46 V N -0.172 119.729 119.914 -0.022 0.000 2.407 46 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 46 V C 2.312 178.402 176.094 -0.006 0.000 1.055 46 V CA 1.474 63.772 62.300 -0.003 0.000 1.049 46 V CB -1.067 30.762 31.823 0.010 0.000 0.662 46 V HN 0.047 nan 8.190 nan 0.000 0.455 47 I N 0.219 120.771 120.570 -0.030 0.000 2.202 47 I HA -0.167 4.002 4.170 -0.003 0.000 0.242 47 I C 2.321 178.408 176.117 -0.050 0.000 1.091 47 I CA 1.579 62.852 61.300 -0.044 0.000 1.368 47 I CB -1.299 36.656 38.000 -0.076 0.000 1.058 47 I HN 0.352 nan 8.210 nan 0.000 0.410 48 D N 0.645 121.007 120.400 -0.063 0.000 2.117 48 D HA -0.221 4.418 4.640 -0.003 0.000 0.197 48 D C 2.056 178.335 176.300 -0.034 0.000 0.987 48 D CA 1.252 55.214 54.000 -0.063 0.000 0.829 48 D CB -0.111 40.646 40.800 -0.071 0.000 0.961 48 D HN 0.298 nan 8.370 nan 0.000 0.460 49 E N 1.037 121.226 120.200 -0.019 0.000 2.058 49 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 49 E C 2.263 178.883 176.600 0.033 0.000 0.997 49 E CA 0.782 57.182 56.400 0.000 0.000 0.801 49 E CB -0.486 29.217 29.700 0.005 0.000 0.746 49 E HN 0.246 nan 8.360 nan 0.000 0.450 50 L N -0.254 121.006 121.223 0.061 0.000 2.141 50 L HA -0.091 4.248 4.340 -0.003 0.000 0.209 50 L C 2.468 179.430 176.870 0.154 0.000 1.094 50 L CA 0.928 55.860 54.840 0.153 0.000 0.763 50 L CB -0.537 41.596 42.059 0.123 0.000 0.908 50 L HN 0.226 nan 8.230 nan 0.000 0.437 51 A N 0.435 123.281 122.820 0.043 0.000 1.877 51 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 51 A C 2.305 179.895 177.584 0.009 0.000 1.186 51 A CA 1.790 53.826 52.037 -0.001 0.000 0.620 51 A CB -0.312 18.647 19.000 -0.069 0.000 0.822 51 A HN 0.329 nan 8.150 nan 0.000 0.443 52 K N -0.363 120.035 120.400 -0.004 0.000 2.026 52 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 52 K C 2.020 178.602 176.600 -0.030 0.000 1.048 52 K CA 1.582 57.855 56.287 -0.023 0.000 0.929 52 K CB -0.237 32.245 32.500 -0.031 0.000 0.713 52 K HN 0.588 nan 8.250 nan 0.000 0.439 53 E N -0.141 120.044 120.200 -0.026 0.000 2.118 53 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 53 E C 0.723 177.156 176.600 -0.279 0.000 0.992 53 E CA 1.252 57.566 56.400 -0.143 0.000 0.804 53 E CB 0.016 29.630 29.700 -0.143 0.000 0.741 53 E HN 0.360 nan 8.360 nan 0.000 0.458 54 Y N 0.140 120.426 120.300 -0.022 0.000 2.683 54 Y HA 0.192 4.740 4.550 -0.003 0.000 0.297 54 Y C 0.481 176.361 175.900 -0.034 0.000 1.147 54 Y CA -0.404 57.686 58.100 -0.018 0.000 1.274 54 Y CB 0.677 39.138 38.460 0.000 0.000 1.143 54 Y HN -0.190 nan 8.280 nan 0.000 0.527 55 S N 0.209 115.927 115.700 0.030 0.000 2.546 55 S HA 0.318 4.786 4.470 -0.003 0.000 0.290 55 S C 1.394 175.992 174.600 -0.002 0.000 1.290 55 S CA 1.147 59.344 58.200 -0.005 0.000 1.069 55 S CB 0.102 63.282 63.200 -0.034 0.000 0.846 55 S HN 0.949 nan 8.310 nan 0.000 0.495 56 G N 4.438 113.233 108.800 -0.008 0.000 2.225 56 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.254 56 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.254 56 G C 0.764 175.677 174.900 0.022 0.000 0.988 56 G CA 0.731 45.829 45.100 -0.004 0.000 0.625 56 G HN 0.680 nan 8.290 nan 0.000 0.527 57 K N -0.445 119.991 120.400 0.059 0.000 2.387 57 K HA 0.476 4.795 4.320 -0.003 0.000 0.197 57 K C 1.134 177.783 176.600 0.081 0.000 1.127 57 K CA 0.992 57.336 56.287 0.095 0.000 0.950 57 K CB 0.734 33.345 32.500 0.186 0.000 1.017 57 K HN 0.719 nan 8.250 nan 0.000 0.519 58 I N -2.915 117.694 120.570 0.065 0.000 3.095 58 I HA 0.665 4.833 4.170 -0.003 0.000 0.310 58 I C -1.683 174.396 176.117 -0.063 0.000 1.196 58 I CA -1.425 59.884 61.300 0.015 0.000 0.985 58 I CB 2.290 40.299 38.000 0.014 0.000 1.250 58 I HN -0.221 nan 8.210 nan 0.000 0.446 59 A N 3.509 126.253 122.820 -0.127 0.000 2.318 59 A HA 0.816 5.135 4.320 -0.003 0.000 0.324 59 A C -0.862 176.452 177.584 -0.450 0.000 1.170 59 A CA -0.609 51.237 52.037 -0.318 0.000 0.810 59 A CB 1.461 20.291 19.000 -0.283 0.000 1.198 59 A HN 0.563 nan 8.150 nan 0.000 0.484 60 V N 2.591 122.132 119.914 -0.623 0.000 2.604 60 V HA 0.628 4.746 4.120 -0.003 0.000 0.305 60 V C -1.136 174.540 176.094 -0.697 0.000 1.043 60 V CA -0.368 61.637 62.300 -0.491 0.000 0.888 60 V CB 1.100 32.769 31.823 -0.256 0.000 0.995 60 V HN 0.837 nan 8.190 nan 0.000 0.429 61 Y N 2.234 122.484 120.300 -0.084 0.000 2.615 61 Y HA 0.676 5.225 4.550 -0.003 0.000 0.341 61 Y C -0.050 175.824 175.900 -0.043 0.000 1.089 61 Y CA -1.344 56.725 58.100 -0.051 0.000 1.049 61 Y CB 2.056 40.496 38.460 -0.033 0.000 1.296 61 Y HN 0.597 nan 8.280 nan 0.000 0.470 62 K N 1.560 122.067 120.400 0.177 0.000 2.378 62 K HA 0.772 5.090 4.320 -0.003 0.000 0.252 62 K C -2.010 174.718 176.600 0.213 0.000 0.931 62 K CA -0.829 55.542 56.287 0.139 0.000 0.794 62 K CB 2.813 35.321 32.500 0.013 0.000 1.181 62 K HN 0.709 nan 8.250 nan 0.000 0.425 63 L N 2.647 123.938 121.223 0.113 0.000 2.343 63 L HA 0.354 4.693 4.340 -0.003 0.000 0.278 63 L C -1.060 175.740 176.870 -0.117 0.000 0.996 63 L CA -0.679 54.130 54.840 -0.051 0.000 0.831 63 L CB 1.546 43.350 42.059 -0.426 0.000 1.232 63 L HN 0.761 nan 8.230 nan 0.000 0.413 64 N N 2.393 120.964 118.700 -0.215 0.000 2.401 64 N HA 0.031 4.769 4.740 -0.003 0.000 0.255 64 N C 1.102 176.385 175.510 -0.379 0.000 1.110 64 N CA 0.454 53.066 53.050 -0.730 0.000 0.949 64 N CB 1.402 39.502 38.487 -0.645 0.000 1.110 64 N HN 0.793 nan 8.380 nan 0.000 0.490 65 T N 0.368 114.736 114.554 -0.310 0.000 2.929 65 T HA -0.125 4.223 4.350 -0.003 0.000 0.271 65 T C 0.971 175.639 174.700 -0.053 0.000 1.085 65 T CA 1.040 63.097 62.100 -0.071 0.000 1.125 65 T CB -0.019 68.882 68.868 0.054 0.000 0.874 65 T HN 0.307 nan 8.240 nan 0.000 0.494 66 D N 1.430 121.759 120.400 -0.118 0.000 2.144 66 D HA -0.054 4.584 4.640 -0.003 0.000 0.199 66 D C 2.218 178.488 176.300 -0.049 0.000 0.984 66 D CA 1.021 55.001 54.000 -0.034 0.000 0.834 66 D CB -0.064 40.703 40.800 -0.055 0.000 0.955 66 D HN 0.492 nan 8.370 nan 0.000 0.465 67 E N -0.803 119.342 120.200 -0.091 0.000 2.460 67 E HA 0.267 4.615 4.350 -0.003 0.000 0.200 67 E C 0.235 176.804 176.600 -0.052 0.000 1.011 67 E CA 0.130 56.494 56.400 -0.059 0.000 0.912 67 E CB 0.914 30.581 29.700 -0.056 0.000 0.953 67 E HN 0.105 nan 8.360 nan 0.000 0.494 68 A N 2.357 125.140 122.820 -0.061 0.000 3.308 68 A HA 0.301 4.620 4.320 -0.003 0.000 0.275 68 A C -1.833 175.724 177.584 -0.046 0.000 0.950 68 A CA -0.911 51.090 52.037 -0.059 0.000 0.987 68 A CB 0.497 19.453 19.000 -0.073 0.000 1.146 68 A HN -0.126 nan 8.150 nan 0.000 0.488 69 P HA -0.115 nan 4.420 nan 0.000 0.223 69 P C 1.682 178.962 177.300 -0.032 0.000 1.151 69 P CA 1.697 64.791 63.100 -0.010 0.000 0.787 69 P CB 0.074 31.770 31.700 -0.006 0.000 0.788 70 G N 1.038 109.802 108.800 -0.059 0.000 2.469 70 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.219 70 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.219 70 G C 1.531 176.355 174.900 -0.126 0.000 1.150 70 G CA 0.552 45.600 45.100 -0.086 0.000 0.763 70 G HN 0.157 nan 8.290 nan 0.000 0.561 71 I N 1.691 122.166 120.570 -0.159 0.000 2.286 71 I HA -0.053 4.115 4.170 -0.003 0.000 0.245 71 I C 3.243 179.350 176.117 -0.017 0.000 1.104 71 I CA 1.061 62.215 61.300 -0.243 0.000 1.397 71 I CB -1.372 36.323 38.000 -0.507 0.000 1.072 71 I HN 0.259 nan 8.210 nan 0.000 0.417 72 A N 0.569 123.427 122.820 0.063 0.000 1.940 72 A HA -0.193 4.126 4.320 -0.003 0.000 0.219 72 A C 2.428 180.009 177.584 -0.005 0.000 1.176 72 A CA 2.378 54.456 52.037 0.067 0.000 0.631 72 A CB -1.041 18.007 19.000 0.080 0.000 0.814 72 A HN 0.410 nan 8.150 nan 0.000 0.446 73 T N -0.661 113.872 114.554 -0.036 0.000 2.821 73 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 73 T C 2.059 176.696 174.700 -0.105 0.000 1.046 73 T CA 1.468 63.532 62.100 -0.059 0.000 1.139 73 T CB -0.204 68.626 68.868 -0.062 0.000 0.871 73 T HN 0.642 nan 8.240 nan 0.000 0.454 74 Q N -0.194 119.499 119.800 -0.178 0.000 2.096 74 Q HA -0.133 4.206 4.340 -0.003 0.000 0.204 74 Q C 1.082 176.820 176.000 -0.436 0.000 0.982 74 Q CA 1.582 57.172 55.803 -0.355 0.000 0.850 74 Q CB -0.100 28.304 28.738 -0.558 0.000 0.901 74 Q HN 0.629 nan 8.270 nan 0.000 0.422 75 Y N -0.087 120.193 120.300 -0.035 0.000 2.468 75 Y HA 0.165 4.714 4.550 -0.003 0.000 0.268 75 Y C 0.258 176.125 175.900 -0.056 0.000 1.177 75 Y CA 0.088 58.183 58.100 -0.009 0.000 1.265 75 Y CB 0.186 38.670 38.460 0.040 0.000 1.103 75 Y HN 0.199 nan 8.280 nan 0.000 0.522 76 N N 0.947 119.654 118.700 0.013 0.000 2.738 76 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 76 N C -1.249 174.245 175.510 -0.027 0.000 1.047 76 N CA 0.219 53.262 53.050 -0.011 0.000 0.707 76 N CB -1.122 37.362 38.487 -0.005 0.000 0.937 76 N HN 0.107 nan 8.380 nan 0.000 0.545 77 I N 0.986 121.517 120.570 -0.065 0.000 2.337 77 I HA 0.125 4.293 4.170 -0.003 0.000 0.291 77 I C 1.556 177.637 176.117 -0.059 0.000 1.046 77 I CA 0.211 61.430 61.300 -0.135 0.000 1.324 77 I CB 0.982 38.772 38.000 -0.350 0.000 1.409 77 I HN 0.244 nan 8.210 nan 0.000 0.494 78 R N 2.739 123.221 120.500 -0.029 0.000 2.446 78 R HA 0.263 4.601 4.340 -0.003 0.000 0.254 78 R C -0.104 176.223 176.300 0.045 0.000 0.918 78 R CA 0.056 56.162 56.100 0.010 0.000 1.069 78 R CB 0.687 30.991 30.300 0.006 0.000 1.194 78 R HN 0.525 nan 8.270 nan 0.000 0.534 79 S N 0.869 116.593 115.700 0.040 0.000 2.564 79 S HA 0.612 5.080 4.470 -0.003 0.000 0.274 79 S C -0.737 173.907 174.600 0.074 0.000 1.124 79 S CA -0.872 57.377 58.200 0.082 0.000 0.869 79 S CB 2.374 65.613 63.200 0.064 0.000 1.105 79 S HN 0.266 nan 8.310 nan 0.000 0.472 80 I N -0.954 119.680 120.570 0.108 0.000 2.969 80 I HA 0.713 4.882 4.170 -0.003 0.000 0.307 80 I C -2.850 173.310 176.117 0.072 0.000 1.149 80 I CA -2.854 58.494 61.300 0.080 0.000 1.008 80 I CB 1.998 40.024 38.000 0.044 0.000 1.232 80 I HN 0.360 nan 8.210 nan 0.000 0.435 81 P HA 0.214 nan 4.420 nan 0.000 0.271 81 P C -0.694 176.667 177.300 0.101 0.000 1.216 81 P CA 0.232 63.388 63.100 0.094 0.000 0.776 81 P CB 1.080 32.831 31.700 0.085 0.000 0.881 82 T N 1.495 116.136 114.554 0.146 0.000 2.916 82 T HA 0.379 4.727 4.350 -0.003 0.000 0.298 82 T C -0.697 174.130 174.700 0.211 0.000 1.031 82 T CA -0.413 61.754 62.100 0.112 0.000 0.993 82 T CB 1.399 70.251 68.868 -0.027 0.000 1.045 82 T HN 0.116 nan 8.240 nan 0.000 0.454 83 V N 4.209 124.212 119.914 0.147 0.000 2.444 83 V HA 0.559 4.677 4.120 -0.003 0.000 0.294 83 V C -0.940 175.201 176.094 0.078 0.000 1.022 83 V CA -0.760 61.610 62.300 0.116 0.000 0.850 83 V CB 1.563 33.402 31.823 0.027 0.000 0.992 83 V HN 0.614 nan 8.190 nan 0.000 0.426 84 L N 4.918 126.204 121.223 0.105 0.000 2.334 84 L HA 0.673 5.011 4.340 -0.003 0.000 0.273 84 L C -0.764 176.037 176.870 -0.115 0.000 1.013 84 L CA -0.070 54.816 54.840 0.076 0.000 0.816 84 L CB 1.667 43.895 42.059 0.280 0.000 1.278 84 L HN 0.432 nan 8.230 nan 0.000 0.431 85 F N 2.486 122.378 119.950 -0.097 0.000 2.482 85 F HA 0.602 5.127 4.527 -0.003 0.000 0.331 85 F C -0.432 175.126 175.800 -0.402 0.000 1.115 85 F CA -0.347 57.561 58.000 -0.154 0.000 0.955 85 F CB 1.383 40.245 39.000 -0.230 0.000 1.136 85 F HN 0.131 nan 8.300 nan 0.000 0.452 86 F N 1.797 121.705 119.950 -0.069 0.000 2.561 86 F HA 0.638 5.163 4.527 -0.003 0.000 0.321 86 F C -0.432 175.278 175.800 -0.151 0.000 1.065 86 F CA -1.101 56.834 58.000 -0.109 0.000 0.934 86 F CB 2.393 41.332 39.000 -0.101 0.000 1.215 86 F HN 0.217 nan 8.300 nan 0.000 0.471 87 K N 1.985 122.416 120.400 0.052 0.000 2.616 87 K HA 0.284 4.602 4.320 -0.003 0.000 0.255 87 K C -0.931 175.701 176.600 0.055 0.000 0.995 87 K CA -0.493 55.800 56.287 0.010 0.000 0.860 87 K CB 0.648 33.097 32.500 -0.084 0.000 1.264 87 K HN 0.674 nan 8.250 nan 0.000 0.451 88 N N 2.660 121.396 118.700 0.060 0.000 2.754 88 N HA -0.195 4.543 4.740 -0.003 0.000 0.248 88 N C 0.454 176.014 175.510 0.083 0.000 1.093 88 N CA 1.641 54.726 53.050 0.059 0.000 0.699 88 N CB -1.337 37.181 38.487 0.052 0.000 1.016 88 N HN 1.125 nan 8.380 nan 0.000 0.552 89 G N -1.085 107.782 108.800 0.112 0.000 2.176 89 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.253 89 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.253 89 G C -0.279 174.784 174.900 0.271 0.000 0.979 89 G CA 0.665 45.858 45.100 0.154 0.000 0.641 89 G HN 0.573 nan 8.290 nan 0.000 0.530 90 E N -0.177 120.172 120.200 0.249 0.000 2.212 90 E HA 0.474 4.823 4.350 -0.003 0.000 0.268 90 E C 0.128 176.757 176.600 0.048 0.000 0.902 90 E CA -1.028 55.494 56.400 0.203 0.000 0.779 90 E CB 1.697 31.455 29.700 0.097 0.000 1.172 90 E HN 0.274 nan 8.360 nan 0.000 0.409 91 R N 2.587 123.002 120.500 -0.141 0.000 2.370 91 R HA 0.043 4.381 4.340 -0.003 0.000 0.309 91 R C 0.302 176.403 176.300 -0.331 0.000 1.059 91 R CA -0.022 55.650 56.100 -0.713 0.000 0.981 91 R CB 0.378 30.366 30.300 -0.519 0.000 0.972 91 R HN 0.373 nan 8.270 nan 0.000 0.437 92 K N 2.611 122.802 120.400 -0.348 0.000 2.335 92 K HA 0.080 4.398 4.320 -0.003 0.000 0.195 92 K C 0.139 176.716 176.600 -0.038 0.000 1.058 92 K CA 0.568 56.757 56.287 -0.164 0.000 0.988 92 K CB 0.454 32.776 32.500 -0.296 0.000 0.880 92 K HN 0.737 nan 8.250 nan 0.000 0.513 93 E N -0.050 120.132 120.200 -0.031 0.000 2.388 93 E HA 0.265 4.613 4.350 -0.003 0.000 0.281 93 E C -1.546 175.123 176.600 0.115 0.000 1.046 93 E CA -0.346 56.099 56.400 0.076 0.000 0.825 93 E CB 1.552 31.336 29.700 0.140 0.000 1.243 93 E HN -0.127 nan 8.360 nan 0.000 0.438 94 S N 2.772 118.527 115.700 0.092 0.000 2.521 94 S HA 0.638 5.106 4.470 -0.003 0.000 0.295 94 S C -0.671 173.991 174.600 0.104 0.000 1.098 94 S CA -0.606 57.642 58.200 0.081 0.000 0.999 94 S CB 0.840 64.047 63.200 0.012 0.000 1.034 94 S HN 0.421 nan 8.310 nan 0.000 0.483 95 I N 3.142 123.787 120.570 0.124 0.000 2.533 95 I HA 0.494 4.662 4.170 -0.003 0.000 0.290 95 I C -0.989 175.179 176.117 0.085 0.000 1.056 95 I CA -0.627 60.741 61.300 0.114 0.000 1.057 95 I CB 1.648 39.749 38.000 0.167 0.000 1.240 95 I HN 0.446 nan 8.210 nan 0.000 0.423 96 I N 4.434 125.042 120.570 0.064 0.000 2.493 96 I HA 0.823 4.991 4.170 -0.003 0.000 0.298 96 I C 0.625 176.777 176.117 0.058 0.000 0.998 96 I CA -0.346 60.988 61.300 0.055 0.000 1.137 96 I CB 1.821 39.845 38.000 0.040 0.000 1.310 96 I HN 0.850 nan 8.210 nan 0.000 0.445 97 G N 3.666 112.503 108.800 0.061 0.000 2.498 97 G HA2 0.092 4.050 3.960 -0.003 0.000 0.651 97 G HA3 0.092 4.050 3.960 -0.003 0.000 0.651 97 G C -0.655 174.279 174.900 0.057 0.000 1.284 97 G CA -0.378 44.757 45.100 0.057 0.000 0.950 97 G HN 0.980 nan 8.290 nan 0.000 0.511 98 A N 0.063 122.912 122.820 0.050 0.000 2.915 98 A HA 0.594 4.912 4.320 -0.003 0.000 0.292 98 A C 0.780 178.390 177.584 0.044 0.000 1.632 98 A CA 0.279 52.343 52.037 0.044 0.000 1.337 98 A CB -0.456 18.567 19.000 0.037 0.000 1.111 98 A HN 1.819 nan 8.150 nan 0.000 0.569 99 V N 3.714 123.660 119.914 0.053 0.000 2.585 99 V HA 0.119 4.237 4.120 -0.003 0.000 0.296 99 V C -1.823 174.301 176.094 0.050 0.000 1.035 99 V CA -0.888 61.447 62.300 0.058 0.000 1.084 99 V CB 0.430 32.302 31.823 0.081 0.000 0.953 99 V HN 0.666 nan 8.190 nan 0.000 0.483 100 P HA 0.192 nan 4.420 nan 0.000 0.274 100 P C 0.781 178.108 177.300 0.045 0.000 1.237 100 P CA -0.589 62.533 63.100 0.038 0.000 0.793 100 P CB 0.730 32.448 31.700 0.031 0.000 0.977 101 K N 1.248 121.673 120.400 0.042 0.000 2.063 101 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 101 K C 1.840 178.473 176.600 0.055 0.000 1.048 101 K CA 2.232 58.550 56.287 0.051 0.000 0.928 101 K CB -0.450 32.078 32.500 0.047 0.000 0.713 101 K HN 0.543 nan 8.250 nan 0.000 0.442 102 S N -0.300 115.425 115.700 0.042 0.000 2.370 102 S HA -0.152 4.316 4.470 -0.003 0.000 0.226 102 S C 1.961 176.577 174.600 0.027 0.000 1.033 102 S CA 1.881 60.102 58.200 0.034 0.000 1.011 102 S CB -0.805 62.409 63.200 0.023 0.000 0.852 102 S HN 0.326 nan 8.310 nan 0.000 0.457 103 T N 2.424 116.996 114.554 0.031 0.000 2.777 103 T HA 0.131 4.479 4.350 -0.003 0.000 0.266 103 T C 1.642 176.365 174.700 0.038 0.000 1.040 103 T CA 1.059 63.174 62.100 0.025 0.000 1.141 103 T CB -0.430 68.460 68.868 0.036 0.000 0.868 103 T HN 0.154 nan 8.240 nan 0.000 0.444 104 L N 1.276 122.549 121.223 0.083 0.000 2.083 104 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 104 L C 2.738 179.655 176.870 0.078 0.000 1.083 104 L CA 1.726 56.658 54.840 0.153 0.000 0.752 104 L CB -1.489 40.662 42.059 0.154 0.000 0.899 104 L HN 0.257 nan 8.230 nan 0.000 0.433 105 T N -0.996 113.580 114.554 0.037 0.000 2.821 105 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 105 T C 1.455 176.123 174.700 -0.053 0.000 1.046 105 T CA 1.285 63.386 62.100 0.002 0.000 1.139 105 T CB -0.188 68.728 68.868 0.081 0.000 0.871 105 T HN 0.300 nan 8.240 nan 0.000 0.454 106 D N 1.092 121.458 120.400 -0.057 0.000 2.117 106 D HA -0.044 4.594 4.640 -0.003 0.000 0.197 106 D C 2.460 178.631 176.300 -0.216 0.000 0.987 106 D CA 1.026 54.962 54.000 -0.107 0.000 0.829 106 D CB -0.348 40.397 40.800 -0.091 0.000 0.961 106 D HN 0.260 nan 8.370 nan 0.000 0.460 107 S N 0.314 115.853 115.700 -0.269 0.000 2.355 107 S HA -0.064 4.405 4.470 -0.003 0.000 0.222 107 S C 2.236 176.528 174.600 -0.515 0.000 1.031 107 S CA 0.408 58.286 58.200 -0.537 0.000 0.993 107 S CB -0.148 62.592 63.200 -0.766 0.000 0.859 107 S HN 0.247 nan 8.310 nan 0.000 0.453 108 I N 1.784 122.211 120.570 -0.238 0.000 2.194 108 I HA -0.202 3.966 4.170 -0.003 0.000 0.246 108 I C 2.554 178.567 176.117 -0.174 0.000 1.093 108 I CA 1.187 62.412 61.300 -0.124 0.000 1.355 108 I CB -0.377 37.415 38.000 -0.347 0.000 1.046 108 I HN 0.246 nan 8.210 nan 0.000 0.413 109 E N 1.301 121.388 120.200 -0.187 0.000 2.153 109 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 109 E C 2.066 178.569 176.600 -0.161 0.000 0.988 109 E CA 1.353 57.686 56.400 -0.112 0.000 0.811 109 E CB -0.203 29.457 29.700 -0.067 0.000 0.746 109 E HN 0.658 nan 8.360 nan 0.000 0.466 110 K N -0.458 119.746 120.400 -0.326 0.000 2.296 110 K HA -0.077 4.241 4.320 -0.003 0.000 0.200 110 K C 1.369 177.745 176.600 -0.374 0.000 1.048 110 K CA 0.885 56.936 56.287 -0.393 0.000 0.966 110 K CB -0.217 31.949 32.500 -0.558 0.000 0.754 110 K HN 0.065 nan 8.250 nan 0.000 0.466 111 Y N 1.556 121.797 120.300 -0.098 0.000 2.511 111 Y HA 0.279 4.827 4.550 -0.003 0.000 0.279 111 Y C 1.010 176.899 175.900 -0.019 0.000 1.157 111 Y CA -0.424 57.644 58.100 -0.055 0.000 1.300 111 Y CB 0.010 38.443 38.460 -0.044 0.000 1.052 111 Y HN -0.079 nan 8.280 nan 0.000 0.529 112 L N 0.000 121.268 121.223 0.075 0.000 2.949 112 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 112 L CA 0.000 54.882 54.840 0.070 0.000 0.813 112 L CB 0.000 42.100 42.059 0.069 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502