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 3cc2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.120 114.577 115.700 -0.004 0.000 2.501 2 S HA 0.302 4.772 4.470 -0.000 0.000 0.220 2 S C 0.709 175.306 174.600 -0.004 0.000 0.997 2 S CA 0.839 59.036 58.200 -0.004 0.000 0.919 2 S CB -0.239 62.958 63.200 -0.005 0.000 0.778 2 S HN 0.763 nan 8.310 nan 0.000 0.523 3 S N 0.384 116.081 115.700 -0.005 0.000 2.651 3 S HA 0.631 5.101 4.470 -0.000 0.000 0.279 3 S C -0.615 173.983 174.600 -0.003 0.000 1.148 3 S CA -0.847 57.351 58.200 -0.005 0.000 0.837 3 S CB 1.404 64.599 63.200 -0.008 0.000 1.138 3 S HN 0.106 nan 8.310 nan 0.000 0.478 4 N N -0.192 118.508 118.700 0.000 0.000 2.365 4 N HA 0.306 5.046 4.740 -0.000 0.000 0.257 4 N C 0.340 175.858 175.510 0.013 0.000 1.287 4 N CA 0.051 53.105 53.050 0.007 0.000 0.882 4 N CB 0.489 38.980 38.487 0.008 0.000 1.250 4 N HN 0.901 nan 8.380 nan 0.000 0.507 5 G N 0.450 109.251 108.800 0.001 0.000 2.651 5 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 5 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 5 G C -1.325 173.564 174.900 -0.018 0.000 1.216 5 G CA -0.796 44.299 45.100 -0.007 0.000 0.913 5 G HN 0.095 nan 8.290 nan 0.000 0.535 6 P HA -0.029 nan 4.420 nan 0.000 0.217 6 P C 1.542 178.691 177.300 -0.250 0.000 1.150 6 P CA 0.794 63.761 63.100 -0.222 0.000 0.832 6 P CB 0.138 31.663 31.700 -0.292 0.000 0.787 7 L N -0.932 120.197 121.223 -0.156 0.000 2.627 7 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 7 L C 1.145 177.967 176.870 -0.080 0.000 1.150 7 L CA -0.090 54.673 54.840 -0.128 0.000 0.917 7 L CB -0.684 41.312 42.059 -0.105 0.000 1.104 7 L HN 0.067 nan 8.230 nan 0.000 0.445 8 E N 1.782 121.946 120.200 -0.060 0.000 2.376 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 8 E C 0.921 177.502 176.600 -0.032 0.000 1.009 8 E CA 0.819 57.198 56.400 -0.035 0.000 0.902 8 E CB 0.900 30.589 29.700 -0.018 0.000 0.972 8 E HN 0.368 nan 8.360 nan 0.000 0.439 9 G N 3.920 112.704 108.800 -0.027 0.000 2.225 9 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 9 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 9 G C 0.640 175.523 174.900 -0.027 0.000 1.024 9 G CA 0.986 46.073 45.100 -0.022 0.000 0.784 9 G HN 0.687 nan 8.290 nan 0.000 0.507 10 T N -3.052 111.478 114.554 -0.040 0.000 3.134 10 T HA 0.330 4.680 4.350 -0.000 0.000 0.260 10 T C 1.767 176.444 174.700 -0.039 0.000 1.027 10 T CA 0.696 62.768 62.100 -0.047 0.000 0.913 10 T CB 0.348 69.170 68.868 -0.078 0.000 1.046 10 T HN 0.393 nan 8.240 nan 0.000 0.553 11 R N 1.355 121.837 120.500 -0.030 0.000 2.113 11 R HA -0.115 4.225 4.340 -0.000 0.000 0.244 11 R C 2.313 178.601 176.300 -0.020 0.000 1.142 11 R CA 2.274 58.359 56.100 -0.024 0.000 0.953 11 R CB -1.110 29.179 30.300 -0.019 0.000 0.860 11 R HN 0.537 nan 8.270 nan 0.000 0.438 12 G N 1.443 110.233 108.800 -0.016 0.000 2.454 12 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.214 12 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.214 12 G C 1.325 176.219 174.900 -0.010 0.000 1.217 12 G CA 0.977 46.071 45.100 -0.010 0.000 0.799 12 G HN 0.520 nan 8.290 nan 0.000 0.538 13 K N 0.223 120.616 120.400 -0.011 0.000 2.281 13 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 13 K C 1.629 178.217 176.600 -0.020 0.000 1.046 13 K CA 1.048 57.330 56.287 -0.008 0.000 0.938 13 K CB -0.276 32.222 32.500 -0.003 0.000 0.737 13 K HN 0.358 nan 8.250 nan 0.000 0.458 14 L N 0.690 121.892 121.223 -0.034 0.000 2.818 14 L HA 0.260 4.600 4.340 -0.000 0.000 0.243 14 L C 0.087 176.940 176.870 -0.028 0.000 1.185 14 L CA -0.394 54.420 54.840 -0.045 0.000 0.988 14 L CB 0.263 42.278 42.059 -0.073 0.000 1.292 14 L HN 0.144 nan 8.230 nan 0.000 0.519 15 K N 0.871 121.262 120.400 -0.016 0.000 2.270 15 K HA 0.330 4.650 4.320 -0.000 0.000 0.255 15 K C -0.576 176.023 176.600 -0.002 0.000 0.936 15 K CA -0.561 55.720 56.287 -0.010 0.000 0.809 15 K CB 1.823 34.317 32.500 -0.011 0.000 1.131 15 K HN -0.001 nan 8.250 nan 0.000 0.427 16 N N 2.100 120.801 118.700 0.001 0.000 2.513 16 N HA 0.101 4.841 4.740 -0.000 0.000 0.274 16 N C -1.030 174.482 175.510 0.003 0.000 1.189 16 N CA -0.473 52.580 53.050 0.005 0.000 0.975 16 N CB 0.806 39.297 38.487 0.007 0.000 1.157 16 N HN 0.273 nan 8.380 nan 0.000 0.465 17 K N 2.269 122.672 120.400 0.005 0.000 2.350 17 K HA 0.103 4.423 4.320 -0.000 0.000 0.279 17 K C -1.684 174.918 176.600 0.003 0.000 1.027 17 K CA -1.476 54.813 56.287 0.004 0.000 0.969 17 K CB 0.690 33.193 32.500 0.005 0.000 0.954 17 K HN 0.311 nan 8.250 nan 0.000 0.474 18 P HA -0.267 nan 4.420 nan 0.000 0.219 18 P C 0.457 177.758 177.300 0.003 0.000 1.151 18 P CA 1.532 64.633 63.100 0.002 0.000 0.850 18 P CB 0.229 31.930 31.700 0.001 0.000 0.784 19 R N -1.089 119.413 120.500 0.003 0.000 2.193 19 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 19 R C 1.044 177.347 176.300 0.005 0.000 1.055 19 R CA 0.929 57.032 56.100 0.004 0.000 0.995 19 R CB -0.246 30.056 30.300 0.004 0.000 0.893 19 R HN 0.276 nan 8.270 nan 0.000 0.459 20 D N 0.458 120.862 120.400 0.006 0.000 2.328 20 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 20 D C 0.469 176.773 176.300 0.007 0.000 1.066 20 D CA 0.099 54.103 54.000 0.008 0.000 0.861 20 D CB 0.195 41.001 40.800 0.010 0.000 0.912 20 D HN 0.052 nan 8.370 nan 0.000 0.521 21 R N 1.206 121.710 120.500 0.005 0.000 2.734 21 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 21 R C 0.502 176.805 176.300 0.005 0.000 1.044 21 R CA 0.853 56.956 56.100 0.005 0.000 1.128 21 R CB 0.364 30.666 30.300 0.003 0.000 1.010 21 R HN 0.193 nan 8.270 nan 0.000 0.461 22 G N 1.310 110.113 108.800 0.005 0.000 2.699 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G C -0.739 174.164 174.900 0.005 0.000 1.301 22 G CA -0.402 44.700 45.100 0.004 0.000 0.816 22 G HN 0.655 nan 8.290 nan 0.000 0.595 23 T N 1.983 116.540 114.554 0.005 0.000 2.819 23 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 23 T C 1.183 175.884 174.700 0.003 0.000 1.013 23 T CA 1.079 63.182 62.100 0.004 0.000 1.159 23 T CB 0.210 69.080 68.868 0.004 0.000 1.007 23 T HN 0.956 nan 8.240 nan 0.000 0.514 24 S N 4.624 120.324 115.700 0.001 0.000 2.603 24 S HA 0.315 4.785 4.470 -0.000 0.000 0.268 24 S C -1.888 172.710 174.600 -0.002 0.000 1.317 24 S CA -1.148 57.051 58.200 -0.002 0.000 1.012 24 S CB 0.334 63.529 63.200 -0.009 0.000 0.926 24 S HN 0.506 nan 8.310 nan 0.000 0.539 25 P HA 0.209 nan 4.420 nan 0.000 0.268 25 P C -1.990 175.309 177.300 -0.001 0.000 1.204 25 P CA -1.053 62.048 63.100 0.000 0.000 0.768 25 P CB 0.028 31.730 31.700 0.003 0.000 0.842 26 P HA -0.156 nan 4.420 nan 0.000 0.221 26 P C 1.527 178.827 177.300 0.001 0.000 1.150 26 P CA 0.781 63.881 63.100 0.000 0.000 0.800 26 P CB 0.144 31.844 31.700 0.001 0.000 0.787 27 Q N 1.339 121.139 119.800 -0.001 0.000 2.062 27 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 27 Q C 2.229 178.227 176.000 -0.002 0.000 0.996 27 Q CA 2.186 57.986 55.803 -0.004 0.000 0.859 27 Q CB -0.508 28.228 28.738 -0.004 0.000 0.920 27 Q HN 0.274 nan 8.270 nan 0.000 0.415 28 R N -0.910 119.596 120.500 0.009 0.000 2.276 28 R HA 0.147 4.487 4.340 -0.000 0.000 0.203 28 R C 1.754 178.081 176.300 0.045 0.000 1.017 28 R CA 0.922 57.039 56.100 0.029 0.000 1.010 28 R CB -0.237 30.088 30.300 0.042 0.000 0.900 28 R HN 0.219 nan 8.270 nan 0.000 0.469 29 A N 1.159 123.993 122.820 0.024 0.000 2.123 29 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 29 A C 1.710 179.331 177.584 0.061 0.000 1.152 29 A CA 0.462 52.520 52.037 0.034 0.000 0.728 29 A CB 0.343 19.347 19.000 0.006 0.000 0.814 29 A HN 0.170 nan 8.150 nan 0.000 0.464 30 V N -0.105 119.830 119.914 0.036 0.000 3.528 30 V HA 0.095 4.215 4.120 -0.000 0.000 0.294 30 V C 0.503 176.596 176.094 -0.001 0.000 1.404 30 V CA -0.017 62.300 62.300 0.028 0.000 1.065 30 V CB -0.414 31.414 31.823 0.007 0.000 0.904 30 V HN 0.477 nan 8.190 nan 0.000 0.435 31 E N 2.198 122.377 120.200 -0.035 0.000 2.437 31 E HA 0.027 4.377 4.350 -0.000 0.000 0.263 31 E C -0.016 176.409 176.600 -0.290 0.000 1.030 31 E CA 0.542 56.812 56.400 -0.216 0.000 0.934 31 E CB 0.372 29.887 29.700 -0.309 0.000 0.943 31 E HN 0.349 nan 8.360 nan 0.000 0.444 32 E N 3.129 123.081 120.200 -0.412 0.000 2.171 32 E HA 0.304 4.654 4.350 -0.000 0.000 0.271 32 E C -0.830 175.465 176.600 -0.509 0.000 0.916 32 E CA -0.489 55.778 56.400 -0.221 0.000 0.774 32 E CB 0.891 30.556 29.700 -0.059 0.000 1.128 32 E HN 0.350 nan 8.360 nan 0.000 0.403 33 F N 0.845 120.822 119.950 0.045 0.000 2.538 33 F HA 0.337 4.864 4.527 -0.000 0.000 0.325 33 F C 0.714 176.536 175.800 0.037 0.000 1.066 33 F CA -0.889 57.043 58.000 -0.114 0.000 0.946 33 F CB 1.533 40.252 39.000 -0.469 0.000 1.199 33 F HN 0.120 nan 8.300 nan 0.000 0.473 34 D N 0.447 120.958 120.400 0.185 0.000 2.217 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 34 D C -1.005 175.357 176.300 0.103 0.000 1.008 34 D CA -0.453 53.626 54.000 0.130 0.000 0.914 34 D CB 1.298 42.142 40.800 0.073 0.000 1.182 34 D HN 0.373 nan 8.370 nan 0.000 0.451 35 D N -0.056 120.397 120.400 0.088 0.000 2.493 35 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 35 D C 1.497 177.812 176.300 0.025 0.000 1.142 35 D CA 0.812 54.846 54.000 0.056 0.000 0.872 35 D CB 0.847 41.675 40.800 0.047 0.000 1.173 35 D HN 0.681 nan 8.370 nan 0.000 0.467 36 G N 2.376 111.176 108.800 0.002 0.000 2.254 36 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.225 36 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.225 36 G C 0.260 175.141 174.900 -0.030 0.000 1.003 36 G CA -0.342 44.749 45.100 -0.014 0.000 0.622 36 G HN 0.526 nan 8.290 nan 0.000 0.507 37 E N 1.501 121.686 120.200 -0.025 0.000 2.384 37 E HA 0.304 4.654 4.350 -0.000 0.000 0.266 37 E C 0.026 176.556 176.600 -0.117 0.000 1.012 37 E CA -0.040 56.335 56.400 -0.042 0.000 0.901 37 E CB 0.544 30.255 29.700 0.018 0.000 0.967 37 E HN 0.060 nan 8.360 nan 0.000 0.435 38 K N 2.326 122.645 120.400 -0.134 0.000 2.258 38 K HA 0.231 4.551 4.320 -0.000 0.000 0.284 38 K C -0.333 176.081 176.600 -0.310 0.000 1.051 38 K CA -0.331 55.834 56.287 -0.202 0.000 0.923 38 K CB 1.080 33.473 32.500 -0.179 0.000 1.046 38 K HN 0.350 nan 8.250 nan 0.000 0.474 39 V N 0.055 119.743 119.914 -0.377 0.000 2.735 39 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 39 V C -0.498 175.370 176.094 -0.375 0.000 1.061 39 V CA -1.093 60.929 62.300 -0.463 0.000 0.913 39 V CB 1.427 32.869 31.823 -0.635 0.000 1.005 39 V HN 0.730 nan 8.190 nan 0.000 0.428 40 H N 3.419 122.398 119.070 -0.150 0.000 2.548 40 H HA 0.649 5.205 4.556 -0.000 0.000 0.331 40 H C -0.788 174.489 175.328 -0.084 0.000 1.093 40 H CA -0.412 55.582 56.048 -0.090 0.000 1.367 40 H CB 1.600 31.343 29.762 -0.032 0.000 1.455 40 H HN 0.533 nan 8.280 nan 0.000 0.519 41 L N 3.668 124.915 121.223 0.041 0.000 2.275 41 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 41 L C -0.273 176.754 176.870 0.261 0.000 1.046 41 L CA -0.221 54.618 54.840 -0.000 0.000 0.805 41 L CB 0.847 42.647 42.059 -0.432 0.000 1.193 41 L HN 0.529 nan 8.230 nan 0.000 0.426 42 K N 4.049 124.718 120.400 0.448 0.000 2.635 42 K HA 0.438 4.758 4.320 -0.000 0.000 0.266 42 K C -1.189 175.632 176.600 0.368 0.000 1.033 42 K CA -0.267 56.253 56.287 0.388 0.000 0.919 42 K CB 0.696 33.320 32.500 0.206 0.000 1.289 42 K HN 0.423 nan 8.250 nan 0.000 0.463 43 I N 2.757 123.437 120.570 0.183 0.000 2.710 43 I HA 0.023 4.193 4.170 -0.000 0.000 0.286 43 I C 0.277 176.513 176.117 0.197 0.000 1.181 43 I CA 0.261 61.576 61.300 0.024 0.000 1.430 43 I CB 0.504 38.280 38.000 -0.373 0.000 1.367 43 I HN 0.607 nan 8.210 nan 0.000 0.577 44 D N 9.028 129.677 120.400 0.415 0.000 2.359 44 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 44 D C -1.749 174.634 176.300 0.138 0.000 1.118 44 D CA -2.334 51.772 54.000 0.177 0.000 0.844 44 D CB 1.745 42.575 40.800 0.050 0.000 1.059 44 D HN 0.150 nan 8.370 nan 0.000 0.493 45 P HA -0.128 nan 4.420 nan 0.000 0.217 45 P C 1.008 178.328 177.300 0.033 0.000 1.148 45 P CA 1.058 64.175 63.100 0.028 0.000 0.834 45 P CB 0.360 32.068 31.700 0.013 0.000 0.783 46 S N -1.549 114.173 115.700 0.037 0.000 2.461 46 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 46 S C 0.856 175.478 174.600 0.038 0.000 1.005 46 S CA 0.424 58.640 58.200 0.027 0.000 0.942 46 S CB -0.243 62.966 63.200 0.016 0.000 0.776 46 S HN -0.060 nan 8.310 nan 0.000 0.514 47 V N 3.657 123.614 119.914 0.071 0.000 2.318 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 47 V C -1.758 174.433 176.094 0.162 0.000 1.030 47 V CA -1.607 60.749 62.300 0.092 0.000 0.844 47 V CB 1.034 32.859 31.823 0.003 0.000 1.015 47 V HN 0.120 nan 8.190 nan 0.000 0.460 48 P HA -0.059 nan 4.420 nan 0.000 0.214 48 P C 0.452 177.788 177.300 0.060 0.000 1.162 48 P CA 1.057 64.187 63.100 0.051 0.000 0.879 48 P CB 0.210 31.928 31.700 0.030 0.000 0.786 49 N N -1.189 117.570 118.700 0.098 0.000 2.408 49 N HA 0.287 5.027 4.740 -0.000 0.000 0.260 49 N C 1.279 176.909 175.510 0.201 0.000 1.242 49 N CA 0.821 53.933 53.050 0.103 0.000 0.959 49 N CB -0.147 38.386 38.487 0.078 0.000 1.201 49 N HN 0.178 nan 8.380 nan 0.000 0.511 50 G N 0.017 108.904 108.800 0.144 0.000 2.155 50 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 50 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 50 G C 0.266 175.249 174.900 0.138 0.000 0.983 50 G CA 0.217 45.439 45.100 0.204 0.000 0.676 50 G HN 0.542 nan 8.290 nan 0.000 0.528 51 R N -0.857 119.577 120.500 -0.110 0.000 2.652 51 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 51 R C 0.597 176.848 176.300 -0.081 0.000 1.129 51 R CA 0.302 56.163 56.100 -0.397 0.000 1.200 51 R CB 0.274 30.264 30.300 -0.516 0.000 1.146 51 R HN 0.476 nan 8.270 nan 0.000 0.581 52 F N -2.902 117.010 119.950 -0.064 0.000 2.664 52 F HA 0.343 4.870 4.527 -0.000 0.000 0.329 52 F C 0.032 175.887 175.800 0.092 0.000 1.090 52 F CA -1.446 56.605 58.000 0.085 0.000 0.978 52 F CB 0.416 39.517 39.000 0.168 0.000 1.378 52 F HN 0.276 nan 8.300 nan 0.000 0.495 53 H N 2.390 121.668 119.070 0.346 0.000 3.046 53 H HA 0.161 4.717 4.556 -0.000 0.000 0.303 53 H C -1.945 173.387 175.328 0.008 0.000 1.002 53 H CA -1.482 54.601 56.048 0.058 0.000 1.460 53 H CB 1.438 31.158 29.762 -0.071 0.000 1.493 53 H HN 0.319 nan 8.280 nan 0.000 0.559 54 P HA -0.189 nan 4.420 nan 0.000 0.219 54 P C 1.516 178.854 177.300 0.063 0.000 1.145 54 P CA 1.341 64.384 63.100 -0.096 0.000 0.813 54 P CB -0.019 31.552 31.700 -0.215 0.000 0.771 55 R N -1.200 119.370 120.500 0.116 0.000 2.193 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 55 R C 1.022 177.255 176.300 -0.112 0.000 1.110 55 R CA 1.051 57.088 56.100 -0.105 0.000 0.988 55 R CB -0.392 29.677 30.300 -0.385 0.000 0.871 55 R HN 0.150 nan 8.270 nan 0.000 0.458 56 F N 0.521 120.643 119.950 0.287 0.000 2.765 56 F HA 0.183 4.710 4.527 0.000 0.000 0.302 56 F C 0.200 176.130 175.800 0.216 0.000 1.111 56 F CA -0.862 57.247 58.000 0.181 0.000 1.359 56 F CB -0.334 38.709 39.000 0.071 0.000 1.097 56 F HN -0.206 nan 8.300 nan 0.000 0.577 57 D N 0.226 120.913 120.400 0.478 0.000 2.458 57 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 57 D C 1.398 177.826 176.300 0.214 0.000 1.146 57 D CA 1.530 55.767 54.000 0.395 0.000 0.877 57 D CB 0.788 41.733 40.800 0.241 0.000 1.176 57 D HN 0.413 nan 8.370 nan 0.000 0.461 58 G N 2.383 111.283 108.800 0.167 0.000 2.213 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G C 0.452 175.398 174.900 0.077 0.000 0.991 58 G CA -0.286 44.870 45.100 0.094 0.000 0.629 58 G HN 0.496 nan 8.290 nan 0.000 0.517 59 Q N 0.667 120.508 119.800 0.068 0.000 2.417 59 Q HA 0.502 4.842 4.340 -0.000 0.000 0.241 59 Q C -0.282 175.723 176.000 0.009 0.000 1.008 59 Q CA 0.757 56.571 55.803 0.018 0.000 0.901 59 Q CB 0.938 29.649 28.738 -0.044 0.000 1.259 59 Q HN 0.253 nan 8.270 nan 0.000 0.489 60 T N 1.309 115.860 114.554 -0.004 0.000 2.892 60 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 60 T C -0.118 174.518 174.700 -0.107 0.000 1.033 60 T CA -0.573 61.514 62.100 -0.022 0.000 0.991 60 T CB 1.159 70.059 68.868 0.053 0.000 0.981 60 T HN 0.646 nan 8.240 nan 0.000 0.457 61 G N 1.428 110.127 108.800 -0.169 0.000 2.820 61 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 61 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 61 G C -0.832 173.960 174.900 -0.180 0.000 1.323 61 G CA -0.637 44.358 45.100 -0.174 0.000 1.055 61 G HN 0.507 nan 8.290 nan 0.000 0.520 62 T N 0.530 114.994 114.554 -0.150 0.000 2.770 62 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 62 T C 0.078 174.708 174.700 -0.117 0.000 0.988 62 T CA -0.229 61.794 62.100 -0.128 0.000 0.957 62 T CB 1.520 70.335 68.868 -0.089 0.000 0.930 62 T HN 0.316 nan 8.240 nan 0.000 0.443 63 V N 4.446 124.284 119.914 -0.127 0.000 2.540 63 V HA 0.097 4.217 4.120 -0.000 0.000 0.297 63 V C 0.710 176.799 176.094 -0.007 0.000 1.024 63 V CA 0.451 62.707 62.300 -0.073 0.000 1.105 63 V CB 0.281 32.054 31.823 -0.084 0.000 0.938 63 V HN 0.827 nan 8.190 nan 0.000 0.482 64 E N 4.149 124.361 120.200 0.019 0.000 4.044 64 E HA 0.458 4.808 4.350 -0.000 0.000 0.216 64 E C 0.422 177.048 176.600 0.044 0.000 1.104 64 E CA 0.434 56.847 56.400 0.021 0.000 1.383 64 E CB 1.152 30.848 29.700 -0.007 0.000 1.195 64 E HN 0.993 nan 8.360 nan 0.000 0.442 65 G N 1.851 110.702 108.800 0.086 0.000 2.498 65 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.651 65 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.651 65 G C -0.853 174.104 174.900 0.096 0.000 1.284 65 G CA -0.505 44.641 45.100 0.078 0.000 0.950 65 G HN 0.227 nan 8.290 nan 0.000 0.511 66 K N -1.444 118.971 120.400 0.024 0.000 2.533 66 K HA 0.800 5.120 4.320 -0.000 0.000 0.272 66 K C -0.820 175.751 176.600 -0.048 0.000 0.985 66 K CA -1.046 55.214 56.287 -0.046 0.000 0.876 66 K CB 2.187 34.550 32.500 -0.228 0.000 1.452 66 K HN 0.692 nan 8.250 nan 0.000 0.439 67 Q N 0.757 120.523 119.800 -0.058 0.000 2.394 67 Q HA 0.393 4.732 4.340 -0.000 0.000 0.261 67 Q C -0.015 175.957 176.000 -0.047 0.000 1.023 67 Q CA 0.372 56.154 55.803 -0.034 0.000 0.720 67 Q CB 1.245 29.979 28.738 -0.006 0.000 1.241 67 Q HN 0.985 nan 8.270 nan 0.000 0.483 68 G N 3.349 112.119 108.800 -0.051 0.000 2.531 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.274 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.274 68 G C 0.198 175.045 174.900 -0.088 0.000 1.159 68 G CA 0.292 45.362 45.100 -0.049 0.000 0.969 68 G HN 0.676 nan 8.290 nan 0.000 0.554 69 D N 1.647 122.002 120.400 -0.075 0.000 2.333 69 D HA 0.410 5.050 4.640 -0.000 0.000 0.208 69 D C 1.622 177.825 176.300 -0.162 0.000 0.984 69 D CA 1.092 55.029 54.000 -0.106 0.000 0.873 69 D CB -0.117 40.659 40.800 -0.040 0.000 0.935 69 D HN 0.826 nan 8.370 nan 0.000 0.521 70 A N 0.049 122.812 122.820 -0.094 0.000 2.313 70 A HA 0.387 4.707 4.320 -0.000 0.000 0.261 70 A C -0.586 176.909 177.584 -0.149 0.000 1.090 70 A CA -0.191 51.826 52.037 -0.033 0.000 0.807 70 A CB 0.263 19.296 19.000 0.055 0.000 1.055 70 A HN -0.006 nan 8.150 nan 0.000 0.492 71 Y N -0.059 120.287 120.300 0.077 0.000 2.453 71 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 71 Y C 0.575 176.485 175.900 0.017 0.000 1.186 71 Y CA -0.181 57.950 58.100 0.051 0.000 1.200 71 Y CB 1.651 40.139 38.460 0.046 0.000 1.247 71 Y HN 0.491 nan 8.280 nan 0.000 0.482 72 K N 2.221 122.724 120.400 0.171 0.000 2.389 72 K HA 0.482 4.802 4.320 -0.000 0.000 0.261 72 K C -1.531 175.090 176.600 0.034 0.000 1.014 72 K CA -0.466 55.862 56.287 0.070 0.000 0.920 72 K CB 1.288 33.812 32.500 0.040 0.000 1.149 72 K HN 0.316 nan 8.250 nan 0.000 0.444 73 V N 2.772 122.670 119.914 -0.027 0.000 2.435 73 V HA 0.181 4.301 4.120 -0.000 0.000 0.290 73 V C -0.290 175.724 176.094 -0.132 0.000 1.030 73 V CA -0.908 61.331 62.300 -0.101 0.000 0.881 73 V CB 1.635 33.356 31.823 -0.170 0.000 0.983 73 V HN 0.603 nan 8.190 nan 0.000 0.445 74 D N 4.734 125.060 120.400 -0.125 0.000 2.232 74 D HA 0.619 5.259 4.640 -0.000 0.000 0.242 74 D C -0.084 176.121 176.300 -0.157 0.000 1.093 74 D CA 0.104 54.026 54.000 -0.130 0.000 0.845 74 D CB 1.727 42.473 40.800 -0.090 0.000 1.124 74 D HN 0.590 nan 8.370 nan 0.000 0.467 75 I N -2.035 118.420 120.570 -0.193 0.000 3.239 75 I HA 0.691 4.861 4.170 -0.000 0.000 0.314 75 I C -1.011 175.010 176.117 -0.160 0.000 1.126 75 I CA -1.172 60.011 61.300 -0.195 0.000 0.973 75 I CB 2.095 39.923 38.000 -0.287 0.000 1.252 75 I HN -0.065 nan 8.210 nan 0.000 0.463 76 V N 2.050 121.892 119.914 -0.121 0.000 2.357 76 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 76 V C -1.024 175.040 176.094 -0.050 0.000 1.015 76 V CA -0.201 62.052 62.300 -0.078 0.000 0.827 76 V CB 0.961 32.754 31.823 -0.050 0.000 1.018 76 V HN 0.735 nan 8.190 nan 0.000 0.432 77 D N 4.098 124.475 120.400 -0.039 0.000 2.352 77 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 77 D C 1.090 177.412 176.300 0.037 0.000 1.224 77 D CA 1.697 55.724 54.000 0.043 0.000 0.879 77 D CB 1.065 41.936 40.800 0.119 0.000 1.057 77 D HN 0.766 nan 8.370 nan 0.000 0.491 78 G N 3.970 112.791 108.800 0.035 0.000 2.675 78 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.312 78 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.312 78 G C 0.952 175.857 174.900 0.008 0.000 1.186 78 G CA 0.455 45.568 45.100 0.023 0.000 0.965 78 G HN 0.882 nan 8.290 nan 0.000 0.548 79 G N 0.385 109.188 108.800 0.005 0.000 3.192 79 G HA2 0.474 4.434 3.960 -0.000 0.000 0.239 79 G HA3 0.474 4.434 3.960 -0.000 0.000 0.239 79 G C 0.495 175.390 174.900 -0.008 0.000 1.084 79 G CA 1.127 46.225 45.100 -0.002 0.000 0.784 79 G HN 0.700 nan 8.290 nan 0.000 0.540 80 K N 1.564 121.961 120.400 -0.006 0.000 2.183 80 K HA 0.325 4.645 4.320 -0.000 0.000 0.274 80 K C -0.428 176.152 176.600 -0.034 0.000 1.009 80 K CA -0.418 55.861 56.287 -0.014 0.000 0.888 80 K CB 0.930 33.428 32.500 -0.003 0.000 1.078 80 K HN 0.106 nan 8.250 nan 0.000 0.459 81 E N 3.747 123.922 120.200 -0.040 0.000 2.316 81 E HA 0.123 4.473 4.350 -0.000 0.000 0.275 81 E C -0.784 175.769 176.600 -0.078 0.000 1.029 81 E CA 0.036 56.399 56.400 -0.062 0.000 0.871 81 E CB 1.225 30.895 29.700 -0.050 0.000 1.022 81 E HN 0.353 nan 8.360 nan 0.000 0.418 82 K N 1.415 121.739 120.400 -0.127 0.000 2.482 82 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 82 K C -0.942 175.554 176.600 -0.174 0.000 0.969 82 K CA -0.788 55.406 56.287 -0.155 0.000 0.842 82 K CB 2.325 34.682 32.500 -0.238 0.000 1.359 82 K HN 0.276 nan 8.250 nan 0.000 0.441 83 T N 1.880 116.351 114.554 -0.138 0.000 2.786 83 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 83 T C -0.332 174.298 174.700 -0.117 0.000 0.992 83 T CA -0.545 61.487 62.100 -0.113 0.000 0.954 83 T CB 0.398 69.231 68.868 -0.059 0.000 0.934 83 T HN 0.313 nan 8.240 nan 0.000 0.440 84 I N 4.184 124.670 120.570 -0.139 0.000 2.378 84 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 84 I C -0.309 175.801 176.117 -0.012 0.000 0.992 84 I CA -1.035 60.205 61.300 -0.100 0.000 1.154 84 I CB 1.497 39.355 38.000 -0.237 0.000 1.315 84 I HN 0.370 nan 8.210 nan 0.000 0.448 85 I N 7.335 127.940 120.570 0.059 0.000 2.337 85 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 85 I C -0.073 176.138 176.117 0.157 0.000 1.046 85 I CA -0.129 61.227 61.300 0.093 0.000 1.324 85 I CB 1.009 39.061 38.000 0.086 0.000 1.409 85 I HN 0.253 nan 8.210 nan 0.000 0.494 86 V N 6.521 126.545 119.914 0.184 0.000 2.969 86 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 86 V C 0.033 176.321 176.094 0.323 0.000 1.192 86 V CA -0.411 62.054 62.300 0.275 0.000 0.962 86 V CB 2.562 34.564 31.823 0.299 0.000 1.045 86 V HN 0.921 nan 8.190 nan 0.000 0.428 87 T N 3.337 118.107 114.554 0.361 0.000 2.849 87 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 87 T C 1.368 176.299 174.700 0.384 0.000 1.004 87 T CA 0.180 62.496 62.100 0.360 0.000 1.021 87 T CB 1.537 70.568 68.868 0.272 0.000 1.013 87 T HN 1.560 nan 8.240 nan 0.000 0.527 88 A N 0.967 124.038 122.820 0.419 0.000 1.972 88 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 88 A C 2.599 180.308 177.584 0.208 0.000 1.169 88 A CA 1.656 53.938 52.037 0.408 0.000 0.635 88 A CB -1.533 17.739 19.000 0.454 0.000 0.810 88 A HN 1.278 nan 8.150 nan 0.000 0.446 89 A N -1.204 121.651 122.820 0.059 0.000 2.076 89 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 89 A C 1.587 178.974 177.584 -0.328 0.000 1.160 89 A CA 1.505 53.432 52.037 -0.184 0.000 0.653 89 A CB -0.667 18.121 19.000 -0.352 0.000 0.801 89 A HN 0.707 nan 8.150 nan 0.000 0.455 90 H N -1.840 117.336 119.070 0.177 0.000 2.581 90 H HA 0.462 5.018 4.556 -0.000 0.000 0.275 90 H C -0.566 174.884 175.328 0.204 0.000 1.126 90 H CA -0.143 56.029 56.048 0.207 0.000 1.097 90 H CB 0.057 29.985 29.762 0.277 0.000 1.626 90 H HN 0.295 nan 8.280 nan 0.000 0.565 91 L N 1.395 122.727 121.223 0.181 0.000 2.354 91 L HA 0.558 4.897 4.340 -0.000 0.000 0.269 91 L C -0.174 176.739 176.870 0.071 0.000 1.005 91 L CA -0.960 53.894 54.840 0.023 0.000 0.819 91 L CB 2.175 44.082 42.059 -0.253 0.000 1.311 91 L HN -0.089 nan 8.230 nan 0.000 0.423 92 R N 1.813 122.325 120.500 0.020 0.000 2.673 92 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 92 R C -0.904 175.419 176.300 0.038 0.000 0.991 92 R CA -0.944 55.233 56.100 0.128 0.000 0.896 92 R CB 2.352 32.759 30.300 0.179 0.000 1.201 92 R HN 0.581 nan 8.270 nan 0.000 0.457 93 R N 1.436 122.027 120.500 0.153 0.000 2.537 93 R HA 0.023 4.363 4.340 -0.000 0.000 0.280 93 R C 0.335 176.612 176.300 -0.039 0.000 1.058 93 R CA 0.083 56.223 56.100 0.067 0.000 1.057 93 R CB 0.730 31.129 30.300 0.164 0.000 0.973 93 R HN 0.462 nan 8.270 nan 0.000 0.438 94 Q N 2.902 122.566 119.800 -0.228 0.000 2.332 94 Q HA 0.009 4.349 4.340 -0.000 0.000 0.263 94 Q C -0.695 175.295 176.000 -0.017 0.000 0.979 94 Q CA 0.174 55.827 55.803 -0.252 0.000 0.885 94 Q CB 0.634 29.131 28.738 -0.402 0.000 1.218 94 Q HN 0.560 nan 8.270 nan 0.000 0.405 95 E N 0.000 120.252 120.200 0.087 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.439 56.400 0.066 0.000 0.976 95 E CB 0.000 29.719 29.700 0.031 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440