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 1icw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELRcQcIKTY SKPFHPKFIK ELRVIESGPH cANTcIIVKL SDGRELALDP DATA SEQUENCE KENWVQRVVE KFLKRAENS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.609 176.600 0.015 0.000 0.000 4 E CA 0.000 56.406 56.400 0.010 0.000 0.000 4 E CB 0.000 29.703 29.700 0.005 0.000 0.000 5 L N 2.169 123.400 121.223 0.013 0.000 2.473 5 L HA 0.523 4.862 4.340 -0.001 0.000 0.268 5 L C 0.666 177.565 176.870 0.048 0.000 1.215 5 L CA -0.597 54.255 54.840 0.020 0.000 0.823 5 L CB 0.721 42.784 42.059 0.007 0.000 1.099 5 L HN 0.019 nan 8.230 nan 0.000 0.483 6 R N 2.258 122.790 120.500 0.054 0.000 3.006 6 R HA 0.443 4.782 4.340 -0.001 0.000 0.150 6 R C -0.318 176.042 176.300 0.101 0.000 1.285 6 R CA -0.457 55.688 56.100 0.076 0.000 0.813 6 R CB -0.721 29.603 30.300 0.040 0.000 1.582 6 R HN 0.692 nan 8.270 nan 0.000 0.441 7 c N 1.295 119.936 118.600 0.068 0.000 2.679 7 c HA 0.142 4.712 4.570 -0.001 0.000 0.417 7 c C 1.322 175.443 174.090 0.052 0.000 1.302 7 c CA 0.072 56.442 56.329 0.067 0.000 1.973 7 c CB 0.022 42.548 42.510 0.027 0.000 2.715 7 c HN 0.575 nan 8.230 nan 0.000 0.628 8 Q N 0.435 120.265 119.800 0.050 0.000 2.179 8 Q HA 0.197 4.537 4.340 -0.001 0.000 0.213 8 Q C 0.204 176.214 176.000 0.016 0.000 0.833 8 Q CA 0.018 55.837 55.803 0.026 0.000 0.990 8 Q CB 0.442 29.191 28.738 0.018 0.000 1.132 8 Q HN 0.921 nan 8.270 nan 0.000 0.493 9 c N -2.005 116.606 118.600 0.019 0.000 3.482 9 c HA 0.467 5.036 4.570 -0.001 0.000 0.208 9 c C 1.186 175.286 174.090 0.017 0.000 1.306 9 c CA -0.838 55.499 56.329 0.014 0.000 1.254 9 c CB -0.788 41.728 42.510 0.010 0.000 1.832 9 c HN 0.201 nan 8.230 nan 0.000 0.554 10 I N 1.893 122.473 120.570 0.017 0.000 2.193 10 I HA -0.033 4.137 4.170 -0.001 0.000 0.240 10 I C 1.497 177.627 176.117 0.022 0.000 1.084 10 I CA 1.649 62.959 61.300 0.016 0.000 1.365 10 I CB -0.353 37.656 38.000 0.014 0.000 1.064 10 I HN 0.735 nan 8.210 nan 0.000 0.410 11 K N 1.899 122.316 120.400 0.029 0.000 2.182 11 K HA 0.307 4.627 4.320 -0.001 0.000 0.262 11 K C -0.393 176.242 176.600 0.058 0.000 0.957 11 K CA -0.432 55.879 56.287 0.040 0.000 0.842 11 K CB 1.320 33.844 32.500 0.041 0.000 1.099 11 K HN 0.110 nan 8.250 nan 0.000 0.438 12 T N 0.754 115.349 114.554 0.069 0.000 2.867 12 T HA 0.281 4.630 4.350 -0.001 0.000 0.282 12 T C -0.753 174.040 174.700 0.156 0.000 1.000 12 T CA -0.678 61.482 62.100 0.101 0.000 1.042 12 T CB 0.504 69.418 68.868 0.078 0.000 0.973 12 T HN 0.551 nan 8.240 nan 0.000 0.465 13 Y N 2.239 122.576 120.300 0.062 0.000 2.319 13 Y HA 0.417 4.966 4.550 -0.001 0.000 0.328 13 Y C 1.032 177.054 175.900 0.204 0.000 1.133 13 Y CA 0.090 58.247 58.100 0.095 0.000 1.265 13 Y CB 1.144 39.635 38.460 0.051 0.000 1.218 13 Y HN 0.895 nan 8.280 nan 0.000 0.508 14 S N 1.697 117.297 115.700 -0.166 0.000 2.847 14 S HA 0.323 4.793 4.470 -0.001 0.000 0.254 14 S C 0.234 174.713 174.600 -0.202 0.000 1.039 14 S CA -0.276 57.938 58.200 0.024 0.000 1.113 14 S CB -0.345 62.898 63.200 0.072 0.000 1.092 14 S HN 0.638 nan 8.310 nan 0.000 0.620 15 K N 2.318 122.344 120.400 -0.625 0.000 2.185 15 K HA 0.703 5.022 4.320 -0.001 0.000 0.271 15 K C -3.018 173.612 176.600 0.051 0.000 1.013 15 K CA -1.968 54.109 56.287 -0.350 0.000 0.943 15 K CB -1.274 30.967 32.500 -0.432 0.000 0.998 15 K HN 0.229 nan 8.250 nan 0.000 0.468 16 P HA 0.330 nan 4.420 nan 0.000 0.267 16 P C -0.738 176.676 177.300 0.189 0.000 1.200 16 P CA 0.113 63.200 63.100 -0.022 0.000 0.772 16 P CB 0.037 31.658 31.700 -0.133 0.000 0.855 17 F N -1.024 118.942 119.950 0.028 0.000 2.713 17 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 17 F C -1.122 174.677 175.800 -0.003 0.000 1.141 17 F CA -1.055 56.974 58.000 0.049 0.000 0.939 17 F CB 1.019 40.119 39.000 0.168 0.000 1.325 17 F HN 0.195 nan 8.300 nan 0.000 0.453 18 H N 2.228 121.427 119.070 0.215 0.000 2.705 18 H HA 0.267 4.822 4.556 -0.001 0.000 0.291 18 H C -2.072 173.279 175.328 0.039 0.000 1.085 18 H CA -1.931 54.078 56.048 -0.065 0.000 1.357 18 H CB 1.499 31.079 29.762 -0.302 0.000 1.419 18 H HN 0.403 nan 8.280 nan 0.000 0.462 19 P HA -0.179 nan 4.420 nan 0.000 0.219 19 P C 1.425 178.809 177.300 0.139 0.000 1.146 19 P CA 1.514 64.739 63.100 0.208 0.000 0.808 19 P CB 0.294 32.047 31.700 0.087 0.000 0.779 20 K N -1.732 118.633 120.400 -0.057 0.000 2.360 20 K HA -0.089 4.231 4.320 -0.001 0.000 0.201 20 K C 0.994 177.565 176.600 -0.050 0.000 1.046 20 K CA 1.276 57.489 56.287 -0.122 0.000 0.945 20 K CB -0.816 31.491 32.500 -0.323 0.000 0.750 20 K HN 0.068 nan 8.250 nan 0.000 0.464 21 F N 1.817 121.874 119.950 0.178 0.000 2.797 21 F HA 0.299 4.825 4.527 -0.001 0.000 0.302 21 F C 0.714 176.564 175.800 0.082 0.000 1.130 21 F CA -1.275 56.805 58.000 0.132 0.000 1.387 21 F CB -0.237 38.855 39.000 0.153 0.000 1.107 21 F HN -0.133 nan 8.300 nan 0.000 0.577 22 I N 1.223 121.920 120.570 0.212 0.000 2.598 22 I HA -0.047 4.123 4.170 -0.001 0.000 0.284 22 I C 1.371 177.505 176.117 0.028 0.000 1.140 22 I CA 0.207 61.494 61.300 -0.021 0.000 1.420 22 I CB 0.676 38.487 38.000 -0.315 0.000 1.387 22 I HN -0.072 nan 8.210 nan 0.000 0.553 23 K N 4.781 125.176 120.400 -0.009 0.000 2.350 23 K HA 0.291 4.611 4.320 -0.001 0.000 0.196 23 K C 0.003 176.668 176.600 0.108 0.000 1.084 23 K CA 0.665 57.011 56.287 0.099 0.000 0.967 23 K CB 0.541 33.083 32.500 0.070 0.000 0.950 23 K HN 0.595 nan 8.250 nan 0.000 0.512 24 E N 0.520 120.691 120.200 -0.049 0.000 2.331 24 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 24 E C -1.553 174.955 176.600 -0.153 0.000 0.895 24 E CA -0.774 55.620 56.400 -0.011 0.000 0.753 24 E CB 2.415 32.117 29.700 0.003 0.000 1.216 24 E HN -0.155 nan 8.360 nan 0.000 0.434 25 L N 1.922 123.113 121.223 -0.053 0.000 2.365 25 L HA 0.587 4.927 4.340 -0.001 0.000 0.273 25 L C -1.278 175.593 176.870 0.002 0.000 1.000 25 L CA -0.356 54.434 54.840 -0.083 0.000 0.819 25 L CB 1.635 43.679 42.059 -0.025 0.000 1.284 25 L HN 0.546 nan 8.230 nan 0.000 0.418 26 R N 3.884 124.369 120.500 -0.025 0.000 2.532 26 R HA 0.774 5.113 4.340 -0.001 0.000 0.297 26 R C -2.069 174.225 176.300 -0.010 0.000 0.984 26 R CA -0.598 55.497 56.100 -0.009 0.000 0.884 26 R CB 1.874 32.162 30.300 -0.021 0.000 1.182 26 R HN 0.554 nan 8.270 nan 0.000 0.442 27 V N 6.675 126.592 119.914 0.004 0.000 2.444 27 V HA 0.471 4.591 4.120 -0.001 0.000 0.294 27 V C -0.279 175.821 176.094 0.010 0.000 1.022 27 V CA -0.638 61.665 62.300 0.006 0.000 0.850 27 V CB 1.684 33.515 31.823 0.013 0.000 0.992 27 V HN 0.662 nan 8.190 nan 0.000 0.426 28 I N 3.662 124.243 120.570 0.019 0.000 2.382 28 I HA 0.414 4.583 4.170 -0.001 0.000 0.285 28 I C 0.323 176.487 176.117 0.077 0.000 1.007 28 I CA -0.360 60.961 61.300 0.034 0.000 1.142 28 I CB 1.627 39.648 38.000 0.035 0.000 1.289 28 I HN 0.636 nan 8.210 nan 0.000 0.453 29 E N 4.405 124.653 120.200 0.080 0.000 2.404 29 E HA 0.159 4.508 4.350 -0.001 0.000 0.261 29 E C 0.145 176.844 176.600 0.164 0.000 1.074 29 E CA -0.362 56.093 56.400 0.091 0.000 0.917 29 E CB 0.931 30.672 29.700 0.068 0.000 0.965 29 E HN 0.696 nan 8.360 nan 0.000 0.433 30 S N 1.678 117.415 115.700 0.062 0.000 2.580 30 S HA 0.570 5.039 4.470 -0.001 0.000 0.266 30 S C 0.463 175.033 174.600 -0.049 0.000 1.354 30 S CA -0.084 58.084 58.200 -0.054 0.000 1.008 30 S CB 1.409 64.566 63.200 -0.071 0.000 0.898 30 S HN 0.761 nan 8.310 nan 0.000 0.555 31 G N -0.049 108.577 108.800 -0.291 0.000 2.364 31 G HA2 0.447 4.407 3.960 -0.001 0.000 0.286 31 G HA3 0.447 4.407 3.960 -0.001 0.000 0.286 31 G C -2.673 172.085 174.900 -0.236 0.000 1.241 31 G CA -0.225 44.797 45.100 -0.130 0.000 0.887 31 G HN 0.482 nan 8.290 nan 0.000 0.484 32 P HA -0.072 nan 4.420 nan 0.000 0.221 32 P C 1.199 178.475 177.300 -0.040 0.000 1.150 32 P CA 1.881 64.965 63.100 -0.028 0.000 0.800 32 P CB -0.209 31.518 31.700 0.045 0.000 0.787 33 H N -1.892 117.177 119.070 -0.002 0.000 2.436 33 H HA 0.204 4.759 4.556 -0.001 0.000 0.294 33 H C 0.650 175.976 175.328 -0.003 0.000 1.048 33 H CA 0.047 56.094 56.048 -0.002 0.000 1.353 33 H CB -0.705 29.055 29.762 -0.003 0.000 1.414 33 H HN 0.074 nan 8.280 nan 0.000 0.536 34 c N 0.435 118.666 118.600 -0.615 0.000 2.811 34 c HA 0.693 5.262 4.570 -0.001 0.000 0.352 34 c C 1.433 175.331 174.090 -0.321 0.000 1.098 34 c CA -0.070 56.060 56.329 -0.330 0.000 1.295 34 c CB 0.455 42.867 42.510 -0.164 0.000 1.758 34 c HN 0.644 nan 8.230 nan 0.000 0.488 35 A N 4.467 127.191 122.820 -0.160 0.000 2.067 35 A HA 0.094 4.414 4.320 -0.001 0.000 0.219 35 A C 0.619 178.149 177.584 -0.090 0.000 1.158 35 A CA 1.144 53.113 52.037 -0.113 0.000 0.661 35 A CB -0.444 18.516 19.000 -0.067 0.000 0.801 35 A HN 0.930 nan 8.150 nan 0.000 0.452 36 N N -1.532 117.121 118.700 -0.079 0.000 2.335 36 N HA 0.455 5.194 4.740 -0.001 0.000 0.304 36 N C -0.860 174.635 175.510 -0.024 0.000 1.135 36 N CA -0.411 52.614 53.050 -0.042 0.000 0.817 36 N CB 1.298 39.772 38.487 -0.023 0.000 1.294 36 N HN -0.073 nan 8.380 nan 0.000 0.497 37 T N 0.876 115.425 114.554 -0.008 0.000 2.869 37 T HA 0.268 4.618 4.350 -0.001 0.000 0.295 37 T C -0.430 174.277 174.700 0.011 0.000 0.987 37 T CA -0.033 62.076 62.100 0.014 0.000 1.109 37 T CB 0.011 68.882 68.868 0.005 0.000 0.932 37 T HN 0.446 nan 8.240 nan 0.000 0.518 38 c N 4.267 122.882 118.600 0.025 0.000 2.382 38 c HA 0.616 5.186 4.570 -0.001 0.000 0.327 38 c C 0.176 174.262 174.090 -0.006 0.000 1.250 38 c CA -0.918 55.417 56.329 0.010 0.000 1.707 38 c CB -0.301 42.222 42.510 0.022 0.000 2.272 38 c HN 0.763 nan 8.230 nan 0.000 0.506 39 I N 5.067 125.622 120.570 -0.025 0.000 2.411 39 I HA 0.411 4.580 4.170 -0.001 0.000 0.284 39 I C -0.740 175.343 176.117 -0.057 0.000 1.012 39 I CA -0.109 61.166 61.300 -0.041 0.000 1.119 39 I CB 0.792 38.757 38.000 -0.058 0.000 1.261 39 I HN 0.409 nan 8.210 nan 0.000 0.448 40 I N 7.493 128.024 120.570 -0.064 0.000 2.433 40 I HA 0.430 4.600 4.170 -0.001 0.000 0.292 40 I C -0.015 176.025 176.117 -0.127 0.000 1.001 40 I CA -0.872 60.375 61.300 -0.089 0.000 1.119 40 I CB 1.764 39.723 38.000 -0.069 0.000 1.289 40 I HN 0.185 nan 8.210 nan 0.000 0.438 41 V N 3.109 122.912 119.914 -0.185 0.000 2.555 41 V HA 0.624 4.743 4.120 -0.001 0.000 0.302 41 V C -0.375 175.581 176.094 -0.231 0.000 1.038 41 V CA -0.895 61.263 62.300 -0.236 0.000 0.887 41 V CB 2.144 33.783 31.823 -0.307 0.000 0.991 41 V HN 0.826 nan 8.190 nan 0.000 0.434 42 K N 4.410 124.696 120.400 -0.191 0.000 2.235 42 K HA 0.663 4.982 4.320 -0.001 0.000 0.266 42 K C -1.018 175.503 176.600 -0.133 0.000 0.980 42 K CA -0.731 55.466 56.287 -0.150 0.000 0.849 42 K CB 1.426 33.869 32.500 -0.095 0.000 1.098 42 K HN 0.866 nan 8.250 nan 0.000 0.445 43 L N 2.402 123.548 121.223 -0.129 0.000 2.416 43 L HA 0.193 4.532 4.340 -0.001 0.000 0.262 43 L C 1.706 178.553 176.870 -0.039 0.000 1.093 43 L CA -0.491 54.314 54.840 -0.058 0.000 0.801 43 L CB 1.557 43.575 42.059 -0.067 0.000 1.191 43 L HN 0.830 nan 8.230 nan 0.000 0.459 44 S N -1.101 114.601 115.700 0.002 0.000 2.507 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 44 S C 0.867 175.407 174.600 -0.099 0.000 0.988 44 S CA 0.935 59.117 58.200 -0.029 0.000 0.944 44 S CB -0.517 62.692 63.200 0.015 0.000 0.762 44 S HN 0.828 nan 8.310 nan 0.000 0.526 45 D N -0.215 120.101 120.400 -0.140 0.000 2.328 45 D HA 0.334 4.974 4.640 -0.001 0.000 0.221 45 D C 1.369 177.612 176.300 -0.095 0.000 1.072 45 D CA 0.418 54.335 54.000 -0.139 0.000 0.850 45 D CB -0.508 40.190 40.800 -0.171 0.000 0.922 45 D HN 0.500 nan 8.370 nan 0.000 0.516 46 G N 0.182 108.932 108.800 -0.083 0.000 2.176 46 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 46 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 46 G C 0.315 175.163 174.900 -0.086 0.000 0.979 46 G CA -0.192 44.865 45.100 -0.072 0.000 0.641 46 G HN 0.433 nan 8.290 nan 0.000 0.530 47 R N 0.805 121.238 120.500 -0.111 0.000 2.490 47 R HA 0.508 4.848 4.340 -0.001 0.000 0.278 47 R C -0.218 175.974 176.300 -0.180 0.000 1.069 47 R CA -0.091 55.923 56.100 -0.144 0.000 1.080 47 R CB 0.674 30.868 30.300 -0.177 0.000 1.030 47 R HN 0.402 nan 8.270 nan 0.000 0.491 48 E N 3.454 123.544 120.200 -0.183 0.000 2.165 48 E HA 0.302 4.652 4.350 -0.001 0.000 0.266 48 E C -0.868 175.585 176.600 -0.246 0.000 0.889 48 E CA -0.488 55.798 56.400 -0.190 0.000 0.756 48 E CB 1.759 31.386 29.700 -0.122 0.000 1.131 48 E HN 0.265 nan 8.360 nan 0.000 0.411 49 L N 1.642 122.676 121.223 -0.316 0.000 2.346 49 L HA 0.674 5.013 4.340 -0.001 0.000 0.276 49 L C -0.155 176.612 176.870 -0.171 0.000 1.006 49 L CA -1.141 53.494 54.840 -0.341 0.000 0.817 49 L CB 1.757 43.428 42.059 -0.647 0.000 1.272 49 L HN 0.489 nan 8.230 nan 0.000 0.421 50 A N 4.798 127.587 122.820 -0.052 0.000 2.274 50 A HA 0.801 5.121 4.320 -0.001 0.000 0.309 50 A C -0.517 177.086 177.584 0.032 0.000 1.226 50 A CA -0.365 51.663 52.037 -0.016 0.000 0.853 50 A CB 0.464 19.471 19.000 0.011 0.000 1.146 50 A HN 0.673 nan 8.150 nan 0.000 0.518 51 L N 1.364 122.582 121.223 -0.008 0.000 2.333 51 L HA 0.398 4.738 4.340 -0.001 0.000 0.269 51 L C -0.431 176.407 176.870 -0.055 0.000 1.010 51 L CA -1.126 53.707 54.840 -0.010 0.000 0.818 51 L CB 1.788 43.796 42.059 -0.085 0.000 1.306 51 L HN 0.635 nan 8.230 nan 0.000 0.430 52 D N 3.529 123.889 120.400 -0.067 0.000 2.346 52 D HA 0.099 4.739 4.640 -0.001 0.000 0.260 52 D C -1.452 174.767 176.300 -0.136 0.000 1.252 52 D CA -1.820 52.137 54.000 -0.071 0.000 0.895 52 D CB 1.297 42.081 40.800 -0.027 0.000 1.097 52 D HN 0.230 nan 8.370 nan 0.000 0.489 53 P HA -0.142 nan 4.420 nan 0.000 0.222 53 P C 0.785 178.032 177.300 -0.089 0.000 1.147 53 P CA 0.721 63.765 63.100 -0.093 0.000 0.790 53 P CB 0.444 32.113 31.700 -0.053 0.000 0.780 54 K N -0.330 120.029 120.400 -0.069 0.000 2.305 54 K HA 0.060 4.379 4.320 -0.001 0.000 0.199 54 K C 0.824 177.390 176.600 -0.056 0.000 1.047 54 K CA 0.391 56.650 56.287 -0.046 0.000 0.976 54 K CB -0.138 32.349 32.500 -0.021 0.000 0.765 54 K HN 0.246 nan 8.250 nan 0.000 0.474 55 E N 1.520 121.655 120.200 -0.108 0.000 2.324 55 E HA -0.007 4.343 4.350 -0.001 0.000 0.271 55 E C 0.616 177.110 176.600 -0.178 0.000 1.028 55 E CA 0.063 56.385 56.400 -0.131 0.000 0.890 55 E CB 0.687 30.227 29.700 -0.266 0.000 1.004 55 E HN 0.074 nan 8.360 nan 0.000 0.431 56 N N 3.435 122.122 118.700 -0.022 0.000 2.104 56 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 56 N C 1.670 177.195 175.510 0.025 0.000 1.024 56 N CA 1.682 54.742 53.050 0.015 0.000 0.853 56 N CB -0.078 38.458 38.487 0.081 0.000 1.008 56 N HN 0.678 nan 8.380 nan 0.000 0.424 57 W N -0.082 121.233 121.300 0.025 0.000 2.374 57 W HA -0.028 4.631 4.660 -0.001 0.000 0.288 57 W C 1.090 177.635 176.519 0.044 0.000 1.218 57 W CA 0.356 57.715 57.345 0.023 0.000 1.245 57 W CB -1.083 28.384 29.460 0.011 0.000 1.126 57 W HN -0.125 nan 8.180 nan 0.000 0.545 58 V N 2.246 121.660 119.914 -0.835 0.000 2.358 58 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 58 V C 2.821 178.764 176.094 -0.252 0.000 1.047 58 V CA 2.427 64.298 62.300 -0.715 0.000 1.035 58 V CB -0.929 30.421 31.823 -0.788 0.000 0.658 58 V HN 0.165 nan 8.190 nan 0.000 0.452 59 Q N -0.512 119.181 119.800 -0.178 0.000 2.096 59 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 59 Q C 2.539 178.532 176.000 -0.012 0.000 0.982 59 Q CA 1.310 57.071 55.803 -0.071 0.000 0.850 59 Q CB -0.252 28.456 28.738 -0.049 0.000 0.901 59 Q HN 0.447 nan 8.270 nan 0.000 0.422 60 R N 0.176 120.684 120.500 0.012 0.000 2.081 60 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 60 R C 2.295 178.641 176.300 0.076 0.000 1.131 60 R CA 0.833 56.965 56.100 0.054 0.000 0.960 60 R CB -0.989 29.359 30.300 0.081 0.000 0.856 60 R HN 0.174 nan 8.270 nan 0.000 0.436 61 V N 0.699 120.665 119.914 0.087 0.000 2.287 61 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 61 V C 2.542 178.719 176.094 0.139 0.000 1.053 61 V CA 1.637 64.016 62.300 0.131 0.000 1.027 61 V CB -0.393 31.532 31.823 0.169 0.000 0.646 61 V HN 0.037 nan 8.190 nan 0.000 0.447 62 V N -0.330 119.636 119.914 0.087 0.000 2.358 62 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 62 V C 2.405 178.585 176.094 0.142 0.000 1.047 62 V CA 2.295 64.662 62.300 0.112 0.000 1.035 62 V CB -0.535 31.315 31.823 0.045 0.000 0.658 62 V HN 0.671 nan 8.190 nan 0.000 0.452 63 E N 0.349 120.603 120.200 0.090 0.000 2.051 63 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 63 E C 2.241 178.890 176.600 0.081 0.000 0.991 63 E CA 1.416 57.859 56.400 0.071 0.000 0.799 63 E CB -0.022 29.705 29.700 0.046 0.000 0.748 63 E HN 0.602 nan 8.360 nan 0.000 0.449 64 K N -0.168 120.293 120.400 0.101 0.000 2.057 64 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 64 K C 2.004 178.678 176.600 0.124 0.000 1.049 64 K CA 1.430 57.776 56.287 0.097 0.000 0.931 64 K CB -0.338 32.225 32.500 0.106 0.000 0.714 64 K HN 0.147 nan 8.250 nan 0.000 0.440 65 F N 1.571 121.544 119.950 0.038 0.000 2.234 65 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 65 F C 1.723 177.539 175.800 0.027 0.000 1.087 65 F CA 0.959 58.982 58.000 0.040 0.000 1.340 65 F CB 0.028 39.061 39.000 0.054 0.000 1.031 65 F HN -0.089 nan 8.300 nan 0.000 0.500 66 L N 0.322 121.536 121.223 -0.015 0.000 2.005 66 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 66 L C 2.460 179.251 176.870 -0.131 0.000 1.072 66 L CA 1.637 56.421 54.840 -0.093 0.000 0.744 66 L CB -1.231 40.833 42.059 0.007 0.000 0.895 66 L HN 0.070 nan 8.230 nan 0.000 0.433 67 K N -0.178 120.182 120.400 -0.066 0.000 2.113 67 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 67 K C 2.024 178.567 176.600 -0.094 0.000 1.047 67 K CA 1.166 57.418 56.287 -0.058 0.000 0.928 67 K CB -0.495 31.992 32.500 -0.022 0.000 0.716 67 K HN 0.252 nan 8.250 nan 0.000 0.446 68 R N 0.522 120.943 120.500 -0.132 0.000 2.096 68 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 68 R C 2.125 178.290 176.300 -0.225 0.000 1.127 68 R CA 1.364 57.369 56.100 -0.159 0.000 0.968 68 R CB -0.134 30.066 30.300 -0.166 0.000 0.861 68 R HN 0.195 nan 8.270 nan 0.000 0.440 69 A N 1.688 124.310 122.820 -0.329 0.000 1.855 69 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 69 A C 1.599 179.093 177.584 -0.151 0.000 1.191 69 A CA 1.525 53.389 52.037 -0.288 0.000 0.613 69 A CB -0.421 18.377 19.000 -0.336 0.000 0.829 69 A HN 0.623 nan 8.150 nan 0.000 0.442 70 E N -0.395 119.735 120.200 -0.116 0.000 2.485 70 E HA 0.015 4.365 4.350 -0.001 0.000 0.194 70 E C -0.001 176.565 176.600 -0.057 0.000 1.098 70 E CA 0.276 56.633 56.400 -0.071 0.000 0.878 70 E CB -0.253 29.416 29.700 -0.052 0.000 0.939 70 E HN 0.594 nan 8.360 nan 0.000 0.503 71 N N 0.727 119.388 118.700 -0.065 0.000 2.143 71 N HA 0.003 4.743 4.740 -0.001 0.000 0.222 71 N C 0.213 175.697 175.510 -0.043 0.000 1.264 71 N CA -0.007 53.015 53.050 -0.046 0.000 0.897 71 N CB 1.148 39.610 38.487 -0.042 0.000 1.092 71 N HN 0.025 nan 8.380 nan 0.000 0.516 72 S N 0.000 115.668 115.700 -0.054 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 72 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 72 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517