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 1nw2_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 T N 1.691 116.234 114.554 -0.018 0.000 2.856 2 T HA 0.635 4.985 4.350 0.000 0.000 0.283 2 T C -0.211 174.479 174.700 -0.018 0.000 1.008 2 T CA -0.255 61.833 62.100 -0.021 0.000 0.997 2 T CB 1.234 70.073 68.868 -0.047 0.000 0.992 2 T HN 0.790 nan 8.240 nan 0.000 0.454 3 M N 2.570 122.163 119.600 -0.011 0.000 2.268 3 M HA 0.437 4.917 4.480 0.000 0.000 0.344 3 M C -0.738 175.567 176.300 0.007 0.000 1.106 3 M CA -0.329 54.968 55.300 -0.005 0.000 1.010 3 M CB 1.077 33.671 32.600 -0.010 0.000 1.649 3 M HN 0.435 nan 8.290 nan 0.000 0.443 4 T N 6.344 120.909 114.554 0.018 0.000 2.780 4 T HA 0.491 4.841 4.350 0.000 0.000 0.294 4 T C -0.198 174.526 174.700 0.040 0.000 0.949 4 T CA -0.364 61.764 62.100 0.046 0.000 1.074 4 T CB 0.276 69.178 68.868 0.056 0.000 0.910 4 T HN 0.572 nan 8.240 nan 0.000 0.501 5 L N 3.165 124.417 121.223 0.049 0.000 2.322 5 L HA 0.773 5.113 4.340 0.000 0.000 0.269 5 L C 0.750 177.651 176.870 0.051 0.000 1.012 5 L CA -0.957 53.917 54.840 0.057 0.000 0.815 5 L CB 2.013 44.130 42.059 0.096 0.000 1.295 5 L HN 0.708 nan 8.230 nan 0.000 0.438 6 T N -4.534 110.061 114.554 0.069 0.000 2.865 6 T HA 0.261 4.611 4.350 0.000 0.000 0.294 6 T C 0.187 174.929 174.700 0.071 0.000 1.119 6 T CA -0.737 61.388 62.100 0.041 0.000 1.007 6 T CB 1.809 70.695 68.868 0.031 0.000 1.225 6 T HN 0.423 nan 8.240 nan 0.000 0.515 7 D N 0.417 120.837 120.400 0.033 0.000 2.221 7 D HA -0.022 4.618 4.640 0.000 0.000 0.204 7 D C 2.172 178.521 176.300 0.081 0.000 0.982 7 D CA 1.616 55.642 54.000 0.043 0.000 0.857 7 D CB -0.423 40.385 40.800 0.013 0.000 0.934 7 D HN 0.723 nan 8.370 nan 0.000 0.475 8 A N 1.281 124.137 122.820 0.061 0.000 1.929 8 A HA -0.160 4.161 4.320 0.000 0.000 0.216 8 A C 1.704 179.327 177.584 0.064 0.000 1.176 8 A CA 1.557 53.627 52.037 0.055 0.000 0.628 8 A CB -0.332 18.688 19.000 0.033 0.000 0.816 8 A HN 0.354 nan 8.150 nan 0.000 0.444 9 N N -1.987 116.756 118.700 0.071 0.000 2.236 9 N HA 0.055 4.795 4.740 0.000 0.000 0.196 9 N C 1.010 176.551 175.510 0.051 0.000 1.114 9 N CA 0.232 53.310 53.050 0.047 0.000 0.859 9 N CB -0.622 37.878 38.487 0.021 0.000 0.982 9 N HN 0.276 nan 8.380 nan 0.000 0.493 10 F N 1.772 121.698 119.950 -0.040 0.000 2.065 10 F HA -0.218 4.309 4.527 0.000 0.000 0.298 10 F C 2.246 177.995 175.800 -0.084 0.000 1.112 10 F CA 1.893 59.852 58.000 -0.069 0.000 1.212 10 F CB -0.145 38.836 39.000 -0.033 0.000 0.975 10 F HN -0.007 nan 8.300 nan 0.000 0.476 11 Q N 0.407 120.200 119.800 -0.012 0.000 2.061 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 11 Q C 2.260 178.148 176.000 -0.187 0.000 0.984 11 Q CA 2.207 57.942 55.803 -0.113 0.000 0.846 11 Q CB -0.836 27.929 28.738 0.044 0.000 0.902 11 Q HN 0.633 nan 8.270 nan 0.000 0.421 12 Q N -0.126 119.605 119.800 -0.115 0.000 2.135 12 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 12 Q C 2.052 177.955 176.000 -0.162 0.000 0.981 12 Q CA 1.337 57.077 55.803 -0.106 0.000 0.856 12 Q CB -0.238 28.463 28.738 -0.061 0.000 0.902 12 Q HN 0.386 nan 8.270 nan 0.000 0.425 13 A N 1.702 124.386 122.820 -0.227 0.000 1.908 13 A HA -0.177 4.143 4.320 0.000 0.000 0.218 13 A C 2.037 179.426 177.584 -0.325 0.000 1.181 13 A CA 1.573 53.455 52.037 -0.260 0.000 0.627 13 A CB -0.802 18.023 19.000 -0.292 0.000 0.818 13 A HN 0.561 nan 8.150 nan 0.000 0.445 14 I N -4.288 115.979 120.570 -0.505 0.000 3.735 14 I HA 0.104 4.274 4.170 0.000 0.000 0.310 14 I C 0.729 176.712 176.117 -0.223 0.000 1.270 14 I CA 0.341 61.370 61.300 -0.452 0.000 1.207 14 I CB 0.134 37.640 38.000 -0.824 0.000 1.013 14 I HN 0.025 nan 8.210 nan 0.000 0.452 15 Q N 2.286 121.982 119.800 -0.173 0.000 2.201 15 Q HA 0.394 4.735 4.340 0.000 0.000 0.217 15 Q C 0.737 176.696 176.000 -0.068 0.000 0.860 15 Q CA 0.020 55.770 55.803 -0.089 0.000 0.984 15 Q CB 0.858 29.553 28.738 -0.071 0.000 1.095 15 Q HN 0.602 nan 8.270 nan 0.000 0.477 16 G N 0.186 108.938 108.800 -0.080 0.000 2.588 16 G HA2 0.153 4.113 3.960 0.000 0.000 0.281 16 G HA3 0.153 4.113 3.960 0.000 0.000 0.281 16 G C 0.464 175.347 174.900 -0.029 0.000 1.236 16 G CA -0.379 44.688 45.100 -0.055 0.000 0.969 16 G HN 0.016 nan 8.290 nan 0.000 0.504 17 D N -0.126 120.261 120.400 -0.021 0.000 2.088 17 D HA -0.066 4.574 4.640 0.000 0.000 0.196 17 D C 1.163 177.462 176.300 -0.001 0.000 0.983 17 D CA 1.198 55.192 54.000 -0.009 0.000 0.846 17 D CB -0.128 40.667 40.800 -0.009 0.000 0.992 17 D HN 0.582 nan 8.370 nan 0.000 0.448 18 K N 1.423 121.824 120.400 0.000 0.000 2.098 18 K HA 0.449 4.769 4.320 0.000 0.000 0.257 18 K C -2.702 173.910 176.600 0.021 0.000 0.999 18 K CA -1.656 54.638 56.287 0.012 0.000 0.924 18 K CB 0.266 32.773 32.500 0.012 0.000 1.028 18 K HN -0.210 nan 8.250 nan 0.000 0.466 19 P HA -0.054 nan 4.420 nan 0.000 0.269 19 P C -1.070 176.269 177.300 0.065 0.000 1.211 19 P CA -0.345 62.792 63.100 0.061 0.000 0.781 19 P CB 0.507 32.246 31.700 0.065 0.000 0.877 20 V N 2.877 122.851 119.914 0.099 0.000 2.531 20 V HA 0.293 4.414 4.120 0.000 0.000 0.301 20 V C -0.349 175.845 176.094 0.167 0.000 1.034 20 V CA -0.636 61.719 62.300 0.093 0.000 0.865 20 V CB 1.663 33.493 31.823 0.011 0.000 0.995 20 V HN 0.327 nan 8.190 nan 0.000 0.424 21 L N 6.839 128.135 121.223 0.122 0.000 2.265 21 L HA 0.652 4.992 4.340 0.000 0.000 0.289 21 L C -0.459 176.477 176.870 0.110 0.000 1.033 21 L CA 0.169 55.076 54.840 0.111 0.000 0.814 21 L CB 1.444 43.542 42.059 0.066 0.000 1.203 21 L HN 0.466 nan 8.230 nan 0.000 0.423 22 V N 4.192 124.210 119.914 0.173 0.000 2.370 22 V HA 0.322 4.442 4.120 0.000 0.000 0.283 22 V C -0.514 175.619 176.094 0.065 0.000 1.023 22 V CA -0.684 61.675 62.300 0.098 0.000 0.857 22 V CB 1.469 33.383 31.823 0.151 0.000 0.985 22 V HN 0.741 nan 8.190 nan 0.000 0.443 23 D N 4.014 124.419 120.400 0.008 0.000 2.359 23 D HA 0.339 4.979 4.640 0.000 0.000 0.230 23 D C -0.714 175.657 176.300 0.119 0.000 1.118 23 D CA -0.222 53.829 54.000 0.086 0.000 0.844 23 D CB 0.507 41.325 40.800 0.031 0.000 1.059 23 D HN 0.284 nan 8.370 nan 0.000 0.493 24 F N 5.571 125.602 119.950 0.133 0.000 2.404 24 F HA 0.324 4.851 4.527 0.000 0.000 0.359 24 F C 0.170 176.030 175.800 0.101 0.000 1.134 24 F CA -0.498 57.553 58.000 0.084 0.000 1.160 24 F CB 0.290 39.306 39.000 0.027 0.000 1.186 24 F HN 0.324 nan 8.300 nan 0.000 0.526 25 W N 2.309 123.591 121.300 -0.030 0.000 3.055 25 W HA 0.920 5.580 4.660 0.000 0.000 0.340 25 W C -1.760 174.594 176.519 -0.275 0.000 1.180 25 W CA -2.005 55.250 57.345 -0.150 0.000 1.077 25 W CB 1.307 30.680 29.460 -0.145 0.000 1.479 25 W HN 0.556 nan 8.180 nan 0.000 0.593 26 A N -0.286 122.243 122.820 -0.485 0.000 2.549 26 A HA 0.634 4.954 4.320 0.000 0.000 0.297 26 A C 0.421 177.700 177.584 -0.508 0.000 1.061 26 A CA -0.114 51.352 52.037 -0.952 0.000 0.690 26 A CB 1.191 19.169 19.000 -1.704 0.000 1.287 26 A HN 1.341 nan 8.150 nan 0.000 0.402 27 A N 1.059 123.669 122.820 -0.351 0.000 1.940 27 A HA -0.098 4.222 4.320 0.000 0.000 0.219 27 A C 1.589 179.201 177.584 0.046 0.000 1.176 27 A CA 1.917 53.977 52.037 0.040 0.000 0.631 27 A CB -0.805 18.244 19.000 0.082 0.000 0.814 27 A HN 1.428 nan 8.150 nan 0.000 0.446 28 W N -1.835 119.522 121.300 0.094 0.000 3.077 28 W HA 0.222 4.882 4.660 0.000 0.000 0.245 28 W C 0.495 177.068 176.519 0.090 0.000 1.316 28 W CA -0.216 57.174 57.345 0.075 0.000 1.537 28 W CB -1.345 28.140 29.460 0.042 0.000 1.131 28 W HN 0.328 nan 8.180 nan 0.000 0.695 29 C N 3.695 123.005 119.300 0.016 0.000 2.256 29 C HA 0.558 5.018 4.460 0.000 0.000 0.333 29 C C 2.100 177.169 174.990 0.131 0.000 1.183 29 C CA 0.450 59.519 59.018 0.085 0.000 1.692 29 C CB -0.227 27.403 27.740 -0.183 0.000 2.274 29 C HN 0.466 nan 8.230 nan 0.000 0.509 30 G N 6.452 115.355 108.800 0.171 0.000 2.421 30 G HA2 -0.077 3.884 3.960 0.000 0.000 0.216 30 G HA3 -0.077 3.884 3.960 0.000 0.000 0.216 30 G C -0.595 174.376 174.900 0.119 0.000 1.171 30 G CA 0.878 46.054 45.100 0.126 0.000 0.775 30 G HN 0.621 nan 8.290 nan 0.000 0.543 31 P HA -0.043 nan 4.420 nan 0.000 0.216 31 P C 1.842 179.276 177.300 0.223 0.000 1.150 31 P CA 0.958 64.180 63.100 0.205 0.000 0.837 31 P CB -0.111 31.720 31.700 0.219 0.000 0.786 32 C N -0.886 118.492 119.300 0.130 0.000 2.429 32 C HA -0.104 4.356 4.460 0.000 0.000 0.277 32 C C 2.605 177.600 174.990 0.009 0.000 1.262 32 C CA 0.712 59.766 59.018 0.059 0.000 1.733 32 C CB -1.561 26.225 27.740 0.077 0.000 2.010 32 C HN 0.278 nan 8.230 nan 0.000 0.483 33 R N 0.320 120.841 120.500 0.035 0.000 2.096 33 R HA -0.149 4.191 4.340 0.000 0.000 0.235 33 R C 2.236 178.553 176.300 0.030 0.000 1.127 33 R CA 1.575 57.678 56.100 0.004 0.000 0.968 33 R CB -0.408 29.910 30.300 0.030 0.000 0.861 33 R HN 0.596 nan 8.270 nan 0.000 0.440 34 M N -0.033 119.631 119.600 0.105 0.000 2.254 34 M HA -0.067 4.413 4.480 0.000 0.000 0.265 34 M C 2.127 178.554 176.300 0.212 0.000 1.066 34 M CA 1.382 56.782 55.300 0.167 0.000 1.123 34 M CB 0.160 32.878 32.600 0.196 0.000 1.388 34 M HN 0.126 nan 8.290 nan 0.000 0.425 35 M N -0.260 119.432 119.600 0.153 0.000 2.394 35 M HA -0.070 4.410 4.480 0.000 0.000 0.264 35 M C 2.055 178.277 176.300 -0.130 0.000 1.073 35 M CA 1.137 56.357 55.300 -0.133 0.000 1.111 35 M CB -0.219 32.191 32.600 -0.317 0.000 1.401 35 M HN 0.491 nan 8.290 nan 0.000 0.448 36 A N 1.877 124.633 122.820 -0.108 0.000 1.869 36 A HA -0.181 4.139 4.320 0.000 0.000 0.218 36 A C -0.303 177.222 177.584 -0.098 0.000 1.203 36 A CA 2.078 54.027 52.037 -0.148 0.000 0.638 36 A CB -2.276 16.618 19.000 -0.177 0.000 0.831 36 A HN 0.405 nan 8.150 nan 0.000 0.450 37 P HA -0.078 nan 4.420 nan 0.000 0.220 37 P C 1.527 178.820 177.300 -0.011 0.000 1.148 37 P CA 1.529 64.612 63.100 -0.027 0.000 0.803 37 P CB -0.226 31.471 31.700 -0.006 0.000 0.782 38 V N 0.301 120.202 119.914 -0.022 0.000 2.358 38 V HA -0.190 3.930 4.120 0.000 0.000 0.246 38 V C 2.814 178.903 176.094 -0.008 0.000 1.047 38 V CA 1.448 63.738 62.300 -0.018 0.000 1.035 38 V CB -1.138 30.637 31.823 -0.080 0.000 0.658 38 V HN 0.019 nan 8.190 nan 0.000 0.452 39 L N -0.111 121.076 121.223 -0.060 0.000 2.141 39 L HA -0.155 4.185 4.340 0.000 0.000 0.209 39 L C 2.605 179.509 176.870 0.056 0.000 1.094 39 L CA 1.708 56.534 54.840 -0.023 0.000 0.763 39 L CB -0.461 41.541 42.059 -0.095 0.000 0.908 39 L HN 0.447 nan 8.230 nan 0.000 0.437 40 E N 0.563 120.768 120.200 0.009 0.000 2.051 40 E HA -0.301 4.049 4.350 0.000 0.000 0.192 40 E C 2.033 178.662 176.600 0.049 0.000 0.991 40 E CA 1.508 57.916 56.400 0.014 0.000 0.799 40 E CB 0.055 29.744 29.700 -0.019 0.000 0.748 40 E HN 0.454 nan 8.360 nan 0.000 0.449 41 E N -0.551 119.686 120.200 0.060 0.000 2.110 41 E HA -0.199 4.151 4.350 0.000 0.000 0.193 41 E C 1.829 178.507 176.600 0.129 0.000 0.988 41 E CA 1.105 57.548 56.400 0.072 0.000 0.804 41 E CB -0.241 29.500 29.700 0.070 0.000 0.745 41 E HN 0.333 nan 8.360 nan 0.000 0.458 42 F N 0.785 120.755 119.950 0.034 0.000 2.134 42 F HA -0.120 4.407 4.527 0.000 0.000 0.299 42 F C 1.988 177.884 175.800 0.160 0.000 1.097 42 F CA 1.474 59.526 58.000 0.087 0.000 1.264 42 F CB -0.402 38.563 39.000 -0.058 0.000 1.001 42 F HN 0.076 nan 8.300 nan 0.000 0.479 43 A N 0.130 123.047 122.820 0.162 0.000 1.902 43 A HA -0.200 4.120 4.320 0.000 0.000 0.217 43 A C 2.125 179.704 177.584 -0.008 0.000 1.181 43 A CA 1.862 53.939 52.037 0.066 0.000 0.623 43 A CB -0.879 18.165 19.000 0.073 0.000 0.818 43 A HN 0.544 nan 8.150 nan 0.000 0.443 44 E N -0.427 119.771 120.200 -0.005 0.000 2.150 44 E HA -0.073 4.277 4.350 0.000 0.000 0.193 44 E C 1.993 178.539 176.600 -0.091 0.000 0.985 44 E CA 0.848 57.226 56.400 -0.037 0.000 0.814 44 E CB -0.208 29.477 29.700 -0.024 0.000 0.752 44 E HN 0.617 nan 8.360 nan 0.000 0.466 45 A N 0.391 123.137 122.820 -0.122 0.000 2.208 45 A HA -0.035 4.285 4.320 0.000 0.000 0.209 45 A C 0.574 177.787 177.584 -0.620 0.000 1.161 45 A CA 0.608 52.463 52.037 -0.303 0.000 0.782 45 A CB -0.162 18.663 19.000 -0.291 0.000 0.816 45 A HN 0.175 nan 8.150 nan 0.000 0.477 46 H N -1.989 116.873 119.070 -0.345 0.000 2.665 46 H HA 0.479 5.035 4.556 0.000 0.000 0.248 46 H C 1.573 176.787 175.328 -0.190 0.000 1.175 46 H CA 0.063 55.911 56.048 -0.334 0.000 0.952 46 H CB 0.190 29.584 29.762 -0.613 0.000 1.883 46 H HN 0.338 nan 8.280 nan 0.000 0.623 47 A N 0.378 123.155 122.820 -0.073 0.000 1.986 47 A HA -0.218 4.102 4.320 0.000 0.000 0.220 47 A C 1.513 179.079 177.584 -0.031 0.000 1.171 47 A CA 2.170 54.182 52.037 -0.041 0.000 0.640 47 A CB -0.104 18.868 19.000 -0.047 0.000 0.811 47 A HN 0.275 nan 8.150 nan 0.000 0.451 48 D N -1.142 119.232 120.400 -0.044 0.000 2.323 48 D HA 0.031 4.671 4.640 0.000 0.000 0.209 48 D C 1.792 178.084 176.300 -0.013 0.000 0.973 48 D CA 0.938 54.919 54.000 -0.032 0.000 0.874 48 D CB 0.039 40.812 40.800 -0.045 0.000 0.930 48 D HN 0.524 nan 8.370 nan 0.000 0.521 49 K N -0.559 119.840 120.400 -0.001 0.000 2.365 49 K HA 0.220 4.540 4.320 0.000 0.000 0.195 49 K C 0.090 176.715 176.600 0.043 0.000 1.079 49 K CA 0.067 56.370 56.287 0.026 0.000 0.979 49 K CB 2.066 34.597 32.500 0.052 0.000 0.929 49 K HN -0.111 nan 8.250 nan 0.000 0.523 50 V N 0.296 120.236 119.914 0.044 0.000 3.204 50 V HA 0.261 4.381 4.120 0.000 0.000 0.298 50 V C -1.809 174.314 176.094 0.048 0.000 1.328 50 V CA -0.633 61.702 62.300 0.059 0.000 1.035 50 V CB 2.504 34.388 31.823 0.102 0.000 1.095 50 V HN -0.021 nan 8.190 nan 0.000 0.442 51 T N 3.583 118.165 114.554 0.046 0.000 2.770 51 T HA 0.583 4.933 4.350 0.000 0.000 0.283 51 T C -0.627 174.103 174.700 0.050 0.000 0.988 51 T CA -0.223 61.895 62.100 0.031 0.000 0.957 51 T CB 1.241 70.113 68.868 0.005 0.000 0.930 51 T HN 0.567 nan 8.240 nan 0.000 0.443 52 V N 3.128 123.075 119.914 0.055 0.000 2.439 52 V HA 0.797 4.917 4.120 0.000 0.000 0.282 52 V C 0.300 176.408 176.094 0.022 0.000 1.039 52 V CA -0.558 61.778 62.300 0.060 0.000 0.913 52 V CB 0.982 32.860 31.823 0.091 0.000 0.983 52 V HN 1.075 nan 8.190 nan 0.000 0.460 53 A N 5.337 128.167 122.820 0.015 0.000 2.479 53 A HA 0.894 5.214 4.320 0.000 0.000 0.296 53 A C -0.779 176.805 177.584 0.001 0.000 1.121 53 A CA -0.930 51.108 52.037 0.002 0.000 0.743 53 A CB 1.808 20.805 19.000 -0.005 0.000 1.323 53 A HN 0.733 nan 8.150 nan 0.000 0.415 54 K N 0.271 120.686 120.400 0.025 0.000 2.378 54 K HA 0.628 4.948 4.320 0.000 0.000 0.252 54 K C -1.799 174.897 176.600 0.161 0.000 0.931 54 K CA -0.421 55.931 56.287 0.109 0.000 0.794 54 K CB 2.514 35.055 32.500 0.070 0.000 1.181 54 K HN 0.523 nan 8.250 nan 0.000 0.425 55 L N 2.950 124.232 121.223 0.098 0.000 2.372 55 L HA 0.341 4.681 4.340 0.000 0.000 0.273 55 L C -0.948 175.736 176.870 -0.309 0.000 0.989 55 L CA -0.642 54.119 54.840 -0.131 0.000 0.841 55 L CB 1.240 43.023 42.059 -0.460 0.000 1.225 55 L HN 0.544 nan 8.230 nan 0.000 0.414 56 N N 3.796 122.235 118.700 -0.435 0.000 2.405 56 N HA 0.029 4.769 4.740 0.000 0.000 0.260 56 N C 1.074 176.262 175.510 -0.537 0.000 1.152 56 N CA 0.120 52.571 53.050 -0.997 0.000 0.948 56 N CB 1.586 39.577 38.487 -0.826 0.000 1.111 56 N HN 0.611 nan 8.380 nan 0.000 0.485 57 V N 0.912 120.542 119.914 -0.473 0.000 2.759 57 V HA -0.102 4.018 4.120 0.000 0.000 0.256 57 V C 1.274 177.291 176.094 -0.129 0.000 1.080 57 V CA 1.356 63.554 62.300 -0.170 0.000 1.101 57 V CB -0.322 31.485 31.823 -0.026 0.000 0.698 57 V HN 0.395 nan 8.190 nan 0.000 0.477 58 D N 1.304 121.579 120.400 -0.210 0.000 2.218 58 D HA -0.121 4.519 4.640 0.000 0.000 0.204 58 D C 1.943 178.200 176.300 -0.073 0.000 0.976 58 D CA 1.871 55.821 54.000 -0.083 0.000 0.853 58 D CB -0.040 40.699 40.800 -0.102 0.000 0.939 58 D HN 0.767 nan 8.370 nan 0.000 0.481 59 E N -0.537 119.590 120.200 -0.121 0.000 2.583 59 E HA 0.155 4.505 4.350 0.000 0.000 0.213 59 E C -0.103 176.462 176.600 -0.059 0.000 0.989 59 E CA -0.122 56.233 56.400 -0.075 0.000 0.991 59 E CB 0.616 30.269 29.700 -0.078 0.000 1.040 59 E HN 0.088 nan 8.360 nan 0.000 0.481 60 N N 1.927 120.588 118.700 -0.065 0.000 2.711 60 N HA 0.092 4.832 4.740 0.000 0.000 0.263 60 N C -2.197 173.304 175.510 -0.016 0.000 1.667 60 N CA -0.836 52.188 53.050 -0.043 0.000 0.785 60 N CB 1.493 39.940 38.487 -0.067 0.000 1.231 60 N HN 0.049 nan 8.380 nan 0.000 0.503 61 P HA -0.105 nan 4.420 nan 0.000 0.219 61 P C 0.941 178.243 177.300 0.004 0.000 1.150 61 P CA 1.156 64.261 63.100 0.008 0.000 0.814 61 P CB 0.708 32.410 31.700 0.004 0.000 0.787 62 E N 0.211 120.407 120.200 -0.007 0.000 2.023 62 E HA -0.117 4.233 4.350 0.000 0.000 0.196 62 E C 2.160 178.742 176.600 -0.030 0.000 1.003 62 E CA 1.604 57.992 56.400 -0.019 0.000 0.809 62 E CB -1.632 28.059 29.700 -0.014 0.000 0.755 62 E HN 0.260 nan 8.360 nan 0.000 0.449 63 T N 1.112 115.644 114.554 -0.036 0.000 2.821 63 T HA -0.085 4.265 4.350 0.000 0.000 0.267 63 T C 1.958 176.774 174.700 0.193 0.000 1.046 63 T CA 1.789 63.859 62.100 -0.050 0.000 1.139 63 T CB -0.415 68.250 68.868 -0.339 0.000 0.871 63 T HN 0.194 nan 8.240 nan 0.000 0.454 64 T N 2.245 116.917 114.554 0.197 0.000 2.746 64 T HA -0.119 4.231 4.350 0.000 0.000 0.267 64 T C 2.497 177.222 174.700 0.042 0.000 1.039 64 T CA 1.583 63.804 62.100 0.203 0.000 1.142 64 T CB -0.423 68.548 68.868 0.172 0.000 0.866 64 T HN 0.613 nan 8.240 nan 0.000 0.444 65 S N 1.831 117.536 115.700 0.007 0.000 2.406 65 S HA -0.106 4.364 4.470 0.000 0.000 0.228 65 S C 2.047 176.589 174.600 -0.097 0.000 1.020 65 S CA 0.560 58.737 58.200 -0.038 0.000 0.965 65 S CB -0.509 62.671 63.200 -0.034 0.000 0.798 65 S HN 0.521 nan 8.310 nan 0.000 0.488 66 Q N 0.022 119.724 119.800 -0.164 0.000 2.135 66 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 66 Q C 0.932 176.611 176.000 -0.534 0.000 0.981 66 Q CA 1.387 56.967 55.803 -0.372 0.000 0.856 66 Q CB -0.352 28.068 28.738 -0.530 0.000 0.902 66 Q HN 0.679 nan 8.270 nan 0.000 0.425 67 F N -0.601 119.321 119.950 -0.047 0.000 2.732 67 F HA 0.264 4.791 4.527 0.000 0.000 0.303 67 F C 1.287 177.005 175.800 -0.137 0.000 1.110 67 F CA 0.335 58.289 58.000 -0.076 0.000 1.355 67 F CB 0.341 39.279 39.000 -0.105 0.000 1.081 67 F HN 0.060 nan 8.300 nan 0.000 0.565 68 G N 1.441 110.219 108.800 -0.037 0.000 2.305 68 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 68 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 68 G C 0.291 175.153 174.900 -0.064 0.000 1.036 68 G CA -0.298 44.775 45.100 -0.045 0.000 0.887 68 G HN 0.155 nan 8.290 nan 0.000 0.505 69 I N 0.045 120.548 120.570 -0.112 0.000 2.710 69 I HA 0.077 4.247 4.170 0.000 0.000 0.286 69 I C 1.509 177.594 176.117 -0.053 0.000 1.181 69 I CA 0.392 61.606 61.300 -0.144 0.000 1.430 69 I CB 0.724 38.588 38.000 -0.227 0.000 1.367 69 I HN 0.108 nan 8.210 nan 0.000 0.577 70 M N 3.613 123.195 119.600 -0.030 0.000 2.564 70 M HA 0.084 4.564 4.480 0.000 0.000 0.254 70 M C 0.486 176.810 176.300 0.039 0.000 1.299 70 M CA 0.490 55.792 55.300 0.003 0.000 1.143 70 M CB -0.278 32.321 32.600 -0.003 0.000 1.427 70 M HN 0.679 nan 8.290 nan 0.000 0.538 71 S N 0.378 116.106 115.700 0.046 0.000 2.569 71 S HA 0.808 5.278 4.470 0.000 0.000 0.280 71 S C -0.748 173.922 174.600 0.116 0.000 1.111 71 S CA -0.872 57.387 58.200 0.097 0.000 0.887 71 S CB 2.454 65.701 63.200 0.079 0.000 1.095 71 S HN 0.068 nan 8.310 nan 0.000 0.476 72 I N 2.873 123.556 120.570 0.188 0.000 2.404 72 I HA 0.546 4.716 4.170 0.000 0.000 0.293 72 I C -2.157 174.046 176.117 0.143 0.000 0.992 72 I CA -2.291 59.097 61.300 0.146 0.000 1.149 72 I CB 1.251 39.297 38.000 0.077 0.000 1.315 72 I HN 0.606 nan 8.210 nan 0.000 0.446 73 P HA 0.450 nan 4.420 nan 0.000 0.281 73 P C -0.774 176.582 177.300 0.093 0.000 1.264 73 P CA -0.225 62.938 63.100 0.107 0.000 0.824 73 P CB 1.693 33.447 31.700 0.090 0.000 1.092 74 T N 1.074 115.702 114.554 0.124 0.000 2.971 74 T HA 0.496 4.846 4.350 0.000 0.000 0.304 74 T C -0.489 174.314 174.700 0.172 0.000 1.038 74 T CA -0.394 61.752 62.100 0.078 0.000 1.007 74 T CB 0.754 69.609 68.868 -0.022 0.000 1.055 74 T HN 0.210 nan 8.240 nan 0.000 0.451 75 L N 3.686 124.961 121.223 0.087 0.000 2.346 75 L HA 0.687 5.027 4.340 0.000 0.000 0.276 75 L C -0.739 176.161 176.870 0.050 0.000 1.006 75 L CA -0.939 53.962 54.840 0.102 0.000 0.817 75 L CB 1.692 43.739 42.059 -0.020 0.000 1.272 75 L HN 0.497 nan 8.230 nan 0.000 0.421 76 I N 3.772 124.400 120.570 0.096 0.000 2.466 76 I HA 0.301 4.471 4.170 0.000 0.000 0.289 76 I C -0.921 175.097 176.117 -0.165 0.000 1.026 76 I CA -0.728 60.503 61.300 -0.115 0.000 1.078 76 I CB 2.463 40.322 38.000 -0.235 0.000 1.249 76 I HN 0.339 nan 8.210 nan 0.000 0.429 77 L N 7.021 128.103 121.223 -0.235 0.000 2.264 77 L HA 0.519 4.859 4.340 0.000 0.000 0.289 77 L C -1.298 175.412 176.870 -0.267 0.000 1.044 77 L CA 0.318 55.080 54.840 -0.130 0.000 0.807 77 L CB 0.481 42.498 42.059 -0.070 0.000 1.192 77 L HN 0.242 nan 8.230 nan 0.000 0.425 78 F N 4.830 124.775 119.950 -0.008 0.000 2.436 78 F HA 0.549 5.076 4.527 0.000 0.000 0.340 78 F C 0.196 175.993 175.800 -0.005 0.000 1.113 78 F CA -0.438 57.557 58.000 -0.008 0.000 1.022 78 F CB 1.402 40.378 39.000 -0.040 0.000 1.128 78 F HN 0.372 nan 8.300 nan 0.000 0.466 79 K N 1.474 121.967 120.400 0.156 0.000 2.507 79 K HA 0.514 4.834 4.320 0.000 0.000 0.251 79 K C 0.352 177.011 176.600 0.099 0.000 0.943 79 K CA -0.293 56.053 56.287 0.098 0.000 0.794 79 K CB 1.679 34.212 32.500 0.055 0.000 1.188 79 K HN 0.809 nan 8.250 nan 0.000 0.428 80 G N 2.578 111.425 108.800 0.078 0.000 2.198 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 80 G C 0.725 175.678 174.900 0.087 0.000 1.025 80 G CA 0.545 45.685 45.100 0.066 0.000 0.769 80 G HN 1.481 nan 8.290 nan 0.000 0.507 81 G N -1.912 106.956 108.800 0.113 0.000 2.162 81 G HA2 -0.176 3.784 3.960 0.000 0.000 0.260 81 G HA3 -0.176 3.784 3.960 0.000 0.000 0.260 81 G C -0.021 175.048 174.900 0.282 0.000 0.976 81 G CA 1.007 46.187 45.100 0.134 0.000 0.655 81 G HN 1.065 nan 8.290 nan 0.000 0.533 82 E N 0.488 120.867 120.200 0.299 0.000 2.238 82 E HA 0.449 4.799 4.350 0.000 0.000 0.267 82 E C -2.678 174.034 176.600 0.185 0.000 0.887 82 E CA -2.114 54.466 56.400 0.300 0.000 0.769 82 E CB 2.423 32.220 29.700 0.161 0.000 1.187 82 E HN 0.142 nan 8.360 nan 0.000 0.416 83 P HA 0.029 nan 4.420 nan 0.000 0.276 83 P C 0.707 177.899 177.300 -0.180 0.000 1.253 83 P CA -0.006 62.839 63.100 -0.425 0.000 0.766 83 P CB 0.674 32.165 31.700 -0.349 0.000 0.845 84 V N 0.257 120.059 119.914 -0.187 0.000 3.605 84 V HA 0.389 4.509 4.120 0.000 0.000 0.284 84 V C 0.316 176.353 176.094 -0.095 0.000 1.386 84 V CA 0.523 62.770 62.300 -0.090 0.000 1.053 84 V CB -0.281 31.517 31.823 -0.042 0.000 0.857 84 V HN 0.251 nan 8.190 nan 0.000 0.436 85 K N 1.253 121.565 120.400 -0.147 0.000 2.523 85 K HA 0.539 4.859 4.320 0.000 0.000 0.257 85 K C -1.671 174.843 176.600 -0.144 0.000 0.932 85 K CA -0.150 56.067 56.287 -0.116 0.000 0.812 85 K CB 2.747 35.190 32.500 -0.096 0.000 1.326 85 K HN 0.377 nan 8.250 nan 0.000 0.433 86 Q N 3.486 123.224 119.800 -0.104 0.000 2.414 86 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 86 Q C -1.284 174.675 176.000 -0.069 0.000 0.974 86 Q CA -0.430 55.315 55.803 -0.097 0.000 0.723 86 Q CB 0.850 29.535 28.738 -0.088 0.000 1.281 86 Q HN 0.515 nan 8.270 nan 0.000 0.470 87 L N 4.753 125.936 121.223 -0.066 0.000 2.260 87 L HA 0.460 4.800 4.340 0.000 0.000 0.289 87 L C -0.225 176.625 176.870 -0.034 0.000 1.057 87 L CA -0.822 53.984 54.840 -0.058 0.000 0.811 87 L CB 0.691 42.698 42.059 -0.087 0.000 1.184 87 L HN 0.541 nan 8.230 nan 0.000 0.429 88 I N 3.142 123.700 120.570 -0.020 0.000 2.315 88 I HA 0.550 4.720 4.170 0.000 0.000 0.291 88 I C 0.899 177.029 176.117 0.022 0.000 1.006 88 I CA 0.185 61.486 61.300 0.001 0.000 1.265 88 I CB 0.526 38.528 38.000 0.003 0.000 1.387 88 I HN 0.850 nan 8.210 nan 0.000 0.475 89 G N 5.987 114.812 108.800 0.042 0.000 2.725 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 89 G C -0.581 174.366 174.900 0.078 0.000 1.357 89 G CA -0.630 44.517 45.100 0.079 0.000 0.866 89 G HN 0.636 nan 8.290 nan 0.000 0.548 90 Y N 1.524 121.828 120.300 0.007 0.000 2.717 90 Y HA 0.386 4.937 4.550 0.000 0.000 0.330 90 Y C 0.693 176.579 175.900 -0.024 0.000 1.217 90 Y CA 0.833 58.929 58.100 -0.006 0.000 1.506 90 Y CB 0.586 39.047 38.460 0.001 0.000 1.268 90 Y HN 0.463 nan 8.280 nan 0.000 0.561 91 Q N 8.217 127.732 119.800 -0.475 0.000 2.339 91 Q HA 0.351 4.691 4.340 0.000 0.000 0.268 91 Q C -2.488 173.335 176.000 -0.296 0.000 1.027 91 Q CA -2.160 53.485 55.803 -0.263 0.000 0.759 91 Q CB 1.553 30.130 28.738 -0.268 0.000 1.244 91 Q HN 0.534 nan 8.270 nan 0.000 0.464 92 P HA 0.042 nan 4.420 nan 0.000 0.272 92 P C 0.853 178.144 177.300 -0.015 0.000 1.240 92 P CA -0.268 62.885 63.100 0.088 0.000 0.791 92 P CB 1.106 32.901 31.700 0.157 0.000 0.978 93 K N 1.335 121.750 120.400 0.024 0.000 2.059 93 K HA -0.285 4.035 4.320 0.000 0.000 0.212 93 K C 1.280 177.913 176.600 0.054 0.000 1.050 93 K CA 2.095 58.411 56.287 0.048 0.000 0.927 93 K CB -0.253 32.299 32.500 0.087 0.000 0.714 93 K HN 0.299 nan 8.250 nan 0.000 0.447 94 E N 0.195 120.426 120.200 0.052 0.000 2.204 94 E HA -0.148 4.202 4.350 0.000 0.000 0.195 94 E C 2.149 178.763 176.600 0.023 0.000 0.990 94 E CA 0.974 57.404 56.400 0.049 0.000 0.821 94 E CB 0.046 29.774 29.700 0.046 0.000 0.750 94 E HN 0.330 nan 8.360 nan 0.000 0.477 95 Q N -0.201 119.596 119.800 -0.005 0.000 2.163 95 Q HA 0.055 4.395 4.340 0.000 0.000 0.198 95 Q C 2.274 178.220 176.000 -0.090 0.000 0.954 95 Q CA 0.674 56.458 55.803 -0.033 0.000 0.851 95 Q CB -0.071 28.649 28.738 -0.030 0.000 0.928 95 Q HN 0.353 nan 8.270 nan 0.000 0.459 96 L N 0.592 121.715 121.223 -0.167 0.000 2.046 96 L HA -0.214 4.126 4.340 0.000 0.000 0.208 96 L C 2.434 179.207 176.870 -0.162 0.000 1.077 96 L CA 1.281 55.905 54.840 -0.360 0.000 0.747 96 L CB -0.316 41.288 42.059 -0.760 0.000 0.896 96 L HN 0.176 nan 8.230 nan 0.000 0.432 97 E N 0.489 120.708 120.200 0.030 0.000 2.031 97 E HA -0.213 4.137 4.350 0.000 0.000 0.193 97 E C 2.125 178.773 176.600 0.081 0.000 0.994 97 E CA 1.721 58.214 56.400 0.156 0.000 0.800 97 E CB -0.217 29.587 29.700 0.175 0.000 0.752 97 E HN 0.349 nan 8.360 nan 0.000 0.447 98 A N 0.565 123.408 122.820 0.040 0.000 1.883 98 A HA -0.227 4.093 4.320 0.000 0.000 0.217 98 A C 2.144 179.733 177.584 0.009 0.000 1.186 98 A CA 1.868 53.920 52.037 0.026 0.000 0.624 98 A CB -0.687 18.322 19.000 0.016 0.000 0.822 98 A HN 0.293 nan 8.150 nan 0.000 0.444 99 Q N -0.493 119.295 119.800 -0.020 0.000 2.167 99 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 99 Q C 1.802 177.785 176.000 -0.028 0.000 0.970 99 Q CA 1.095 56.877 55.803 -0.034 0.000 0.855 99 Q CB -0.268 28.430 28.738 -0.067 0.000 0.911 99 Q HN 0.730 nan 8.270 nan 0.000 0.438 100 L N -0.739 120.473 121.223 -0.019 0.000 2.664 100 L HA 0.248 4.588 4.340 0.000 0.000 0.233 100 L C 2.085 178.992 176.870 0.061 0.000 1.113 100 L CA 0.204 55.051 54.840 0.012 0.000 0.896 100 L CB -0.228 41.834 42.059 0.006 0.000 1.163 100 L HN -0.016 nan 8.230 nan 0.000 0.497 101 A N 0.723 123.585 122.820 0.070 0.000 1.883 101 A HA -0.235 4.085 4.320 0.000 0.000 0.217 101 A C 1.841 179.458 177.584 0.056 0.000 1.186 101 A CA 2.121 54.206 52.037 0.081 0.000 0.624 101 A CB -0.385 18.661 19.000 0.076 0.000 0.822 101 A HN 0.307 nan 8.150 nan 0.000 0.444 102 D N -0.223 120.200 120.400 0.037 0.000 2.117 102 D HA -0.131 4.509 4.640 0.000 0.000 0.197 102 D C 2.114 178.430 176.300 0.028 0.000 0.987 102 D CA 1.994 56.010 54.000 0.028 0.000 0.829 102 D CB -0.556 40.255 40.800 0.018 0.000 0.961 102 D HN 0.452 nan 8.370 nan 0.000 0.460 103 V N -1.128 118.802 119.914 0.027 0.000 3.041 103 V HA -0.015 4.106 4.120 0.000 0.000 0.260 103 V C 1.930 178.046 176.094 0.038 0.000 1.105 103 V CA 0.872 63.187 62.300 0.026 0.000 1.125 103 V CB -0.740 31.092 31.823 0.016 0.000 0.730 103 V HN 0.113 nan 8.190 nan 0.000 0.479 104 L N 0.744 121.998 121.223 0.052 0.000 2.667 104 L HA 0.312 4.652 4.340 0.000 0.000 0.232 104 L C 1.064 177.966 176.870 0.052 0.000 1.138 104 L CA 0.093 54.971 54.840 0.062 0.000 0.921 104 L CB -0.669 41.446 42.059 0.094 0.000 1.180 104 L HN 0.660 nan 8.230 nan 0.000 0.487 105 Q N 0.000 119.825 119.800 0.042 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 105 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 105 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481