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 3ccl_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 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.061 114.636 115.700 -0.005 0.000 2.414 2 S HA 0.206 4.676 4.470 -0.000 0.000 0.227 2 S C 0.802 175.399 174.600 -0.004 0.000 1.022 2 S CA 0.997 59.194 58.200 -0.005 0.000 0.958 2 S CB -0.302 62.895 63.200 -0.005 0.000 0.797 2 S HN 0.781 nan 8.310 nan 0.000 0.493 3 S N 0.422 116.119 115.700 -0.005 0.000 2.661 3 S HA 0.627 5.097 4.470 -0.000 0.000 0.285 3 S C -0.724 173.874 174.600 -0.003 0.000 1.138 3 S CA -0.890 57.308 58.200 -0.004 0.000 0.855 3 S CB 1.401 64.597 63.200 -0.007 0.000 1.136 3 S HN 0.110 nan 8.310 nan 0.000 0.484 4 N N 0.028 118.728 118.700 -0.000 0.000 2.480 4 N HA 0.329 5.069 4.740 -0.000 0.000 0.281 4 N C 0.206 175.722 175.510 0.010 0.000 1.381 4 N CA -0.071 52.982 53.050 0.005 0.000 0.903 4 N CB 0.341 38.832 38.487 0.007 0.000 1.274 4 N HN 0.887 nan 8.380 nan 0.000 0.505 5 G N 0.283 109.082 108.800 -0.001 0.000 2.599 5 G HA2 0.228 4.188 3.960 -0.000 0.000 0.264 5 G HA3 0.228 4.188 3.960 -0.000 0.000 0.264 5 G C -1.388 173.502 174.900 -0.017 0.000 1.200 5 G CA -0.907 44.188 45.100 -0.009 0.000 0.896 5 G HN 0.116 nan 8.290 nan 0.000 0.536 6 P HA -0.002 nan 4.420 nan 0.000 0.219 6 P C 1.460 178.640 177.300 -0.200 0.000 1.150 6 P CA 0.726 63.723 63.100 -0.172 0.000 0.814 6 P CB 0.166 31.710 31.700 -0.259 0.000 0.787 7 L N -0.799 120.344 121.223 -0.132 0.000 2.653 7 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 7 L C 1.050 177.879 176.870 -0.067 0.000 1.169 7 L CA -0.135 54.639 54.840 -0.110 0.000 0.951 7 L CB -0.631 41.371 42.059 -0.095 0.000 1.181 7 L HN 0.048 nan 8.230 nan 0.000 0.460 8 E N 1.692 121.862 120.200 -0.049 0.000 2.417 8 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 8 E C 1.029 177.615 176.600 -0.024 0.000 1.000 8 E CA 0.818 57.202 56.400 -0.027 0.000 0.919 8 E CB 0.851 30.543 29.700 -0.013 0.000 0.955 8 E HN 0.414 nan 8.360 nan 0.000 0.455 9 G N 4.008 112.795 108.800 -0.022 0.000 2.203 9 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 9 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 9 G C 0.692 175.579 174.900 -0.022 0.000 1.012 9 G CA 1.037 46.126 45.100 -0.018 0.000 0.749 9 G HN 0.664 nan 8.290 nan 0.000 0.512 10 T N -2.566 111.969 114.554 -0.033 0.000 3.244 10 T HA 0.340 4.690 4.350 -0.000 0.000 0.254 10 T C 1.755 176.434 174.700 -0.035 0.000 1.024 10 T CA 0.640 62.716 62.100 -0.039 0.000 0.920 10 T CB 0.375 69.204 68.868 -0.066 0.000 1.042 10 T HN 0.425 nan 8.240 nan 0.000 0.572 11 R N 1.208 121.693 120.500 -0.026 0.000 2.096 11 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 11 R C 2.345 178.634 176.300 -0.018 0.000 1.139 11 R CA 2.128 58.215 56.100 -0.022 0.000 0.952 11 R CB -1.061 29.229 30.300 -0.017 0.000 0.854 11 R HN 0.546 nan 8.270 nan 0.000 0.436 12 G N 1.501 110.293 108.800 -0.013 0.000 2.424 12 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 12 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 12 G C 1.348 176.243 174.900 -0.008 0.000 1.202 12 G CA 0.918 46.013 45.100 -0.008 0.000 0.793 12 G HN 0.508 nan 8.290 nan 0.000 0.534 13 K N 0.189 120.584 120.400 -0.008 0.000 2.281 13 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 13 K C 1.459 178.049 176.600 -0.016 0.000 1.046 13 K CA 0.968 57.253 56.287 -0.004 0.000 0.938 13 K CB -0.255 32.247 32.500 0.003 0.000 0.737 13 K HN 0.336 nan 8.250 nan 0.000 0.458 14 L N 0.971 122.175 121.223 -0.030 0.000 2.928 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 14 L C -0.118 176.735 176.870 -0.028 0.000 1.239 14 L CA -0.369 54.445 54.840 -0.043 0.000 1.035 14 L CB 0.176 42.193 42.059 -0.071 0.000 1.360 14 L HN 0.168 nan 8.230 nan 0.000 0.529 15 K N 0.684 121.075 120.400 -0.015 0.000 2.422 15 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 15 K C -0.771 175.828 176.600 -0.000 0.000 0.933 15 K CA -0.617 55.664 56.287 -0.009 0.000 0.798 15 K CB 2.300 34.794 32.500 -0.009 0.000 1.238 15 K HN 0.008 nan 8.250 nan 0.000 0.428 16 N N 1.765 120.467 118.700 0.002 0.000 2.515 16 N HA 0.141 4.881 4.740 -0.000 0.000 0.279 16 N C -1.064 174.449 175.510 0.005 0.000 1.164 16 N CA -0.553 52.501 53.050 0.007 0.000 0.982 16 N CB 0.971 39.463 38.487 0.009 0.000 1.170 16 N HN 0.263 nan 8.380 nan 0.000 0.474 17 K N 1.969 122.373 120.400 0.007 0.000 2.295 17 K HA 0.139 4.459 4.320 -0.000 0.000 0.270 17 K C -1.675 174.928 176.600 0.005 0.000 1.011 17 K CA -1.505 54.785 56.287 0.006 0.000 0.953 17 K CB 0.693 33.197 32.500 0.007 0.000 0.956 17 K HN 0.269 nan 8.250 nan 0.000 0.477 18 P HA -0.273 nan 4.420 nan 0.000 0.219 18 P C 0.343 177.646 177.300 0.004 0.000 1.161 18 P CA 1.760 64.862 63.100 0.003 0.000 0.909 18 P CB 0.174 31.875 31.700 0.002 0.000 0.793 19 R N -1.176 119.327 120.500 0.005 0.000 2.285 19 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 19 R C 0.659 176.963 176.300 0.007 0.000 1.068 19 R CA 1.062 57.166 56.100 0.005 0.000 1.004 19 R CB -0.517 29.786 30.300 0.005 0.000 0.873 19 R HN 0.293 nan 8.270 nan 0.000 0.467 20 D N -0.331 120.074 120.400 0.008 0.000 2.340 20 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 20 D C 0.395 176.700 176.300 0.009 0.000 1.081 20 D CA 0.015 54.022 54.000 0.010 0.000 0.842 20 D CB 0.237 41.045 40.800 0.013 0.000 0.934 20 D HN -0.032 nan 8.370 nan 0.000 0.511 21 R N 0.776 121.281 120.500 0.007 0.000 2.827 21 R HA 0.359 4.699 4.340 -0.000 0.000 0.269 21 R C 0.717 177.021 176.300 0.006 0.000 1.048 21 R CA 0.909 57.012 56.100 0.006 0.000 1.173 21 R CB 0.115 30.417 30.300 0.004 0.000 1.070 21 R HN 0.235 nan 8.270 nan 0.000 0.498 22 G N 0.794 109.598 108.800 0.006 0.000 2.829 22 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.628 22 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.628 22 G C -0.663 174.241 174.900 0.007 0.000 1.412 22 G CA -0.334 44.769 45.100 0.006 0.000 0.864 22 G HN 0.666 nan 8.290 nan 0.000 0.544 23 T N 1.607 116.165 114.554 0.006 0.000 2.891 23 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 23 T C 1.098 175.801 174.700 0.005 0.000 1.025 23 T CA 0.891 62.994 62.100 0.006 0.000 1.149 23 T CB 0.418 69.288 68.868 0.005 0.000 1.007 23 T HN 0.942 nan 8.240 nan 0.000 0.528 24 S N 4.044 119.747 115.700 0.004 0.000 2.617 24 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 24 S C -2.002 172.599 174.600 0.001 0.000 1.292 24 S CA -1.165 57.036 58.200 0.003 0.000 1.010 24 S CB 0.387 63.586 63.200 -0.001 0.000 0.944 24 S HN 0.508 nan 8.310 nan 0.000 0.536 25 P HA 0.202 nan 4.420 nan 0.000 0.268 25 P C -1.990 175.311 177.300 0.001 0.000 1.204 25 P CA -0.989 62.112 63.100 0.003 0.000 0.768 25 P CB 0.056 31.759 31.700 0.005 0.000 0.842 26 P HA -0.165 nan 4.420 nan 0.000 0.219 26 P C 1.562 178.864 177.300 0.003 0.000 1.150 26 P CA 0.799 63.900 63.100 0.002 0.000 0.814 26 P CB 0.126 31.827 31.700 0.002 0.000 0.787 27 Q N 1.376 121.176 119.800 0.000 0.000 2.065 27 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 27 Q C 2.163 178.161 176.000 -0.002 0.000 1.012 27 Q CA 2.388 58.188 55.803 -0.004 0.000 0.876 27 Q CB -0.673 28.062 28.738 -0.005 0.000 0.954 27 Q HN 0.287 nan 8.270 nan 0.000 0.413 28 R N -0.897 119.607 120.500 0.008 0.000 2.280 28 R HA 0.162 4.502 4.340 -0.000 0.000 0.207 28 R C 1.602 177.929 176.300 0.045 0.000 1.043 28 R CA 0.935 57.052 56.100 0.027 0.000 1.006 28 R CB -0.208 30.116 30.300 0.040 0.000 0.885 28 R HN 0.216 nan 8.270 nan 0.000 0.467 29 A N 0.923 123.758 122.820 0.026 0.000 2.218 29 A HA 0.174 4.494 4.320 -0.000 0.000 0.209 29 A C 1.548 179.169 177.584 0.062 0.000 1.168 29 A CA 0.195 52.250 52.037 0.031 0.000 0.804 29 A CB 0.472 19.473 19.000 0.001 0.000 0.834 29 A HN 0.178 nan 8.150 nan 0.000 0.482 30 V N -0.586 119.356 119.914 0.047 0.000 3.477 30 V HA 0.096 4.216 4.120 -0.000 0.000 0.297 30 V C 0.496 176.606 176.094 0.028 0.000 1.433 30 V CA -0.042 62.285 62.300 0.045 0.000 1.052 30 V CB -0.278 31.555 31.823 0.017 0.000 0.895 30 V HN 0.460 nan 8.190 nan 0.000 0.438 31 E N 2.314 122.510 120.200 -0.007 0.000 2.534 31 E HA -0.045 4.305 4.350 -0.000 0.000 0.264 31 E C 0.024 176.498 176.600 -0.210 0.000 0.981 31 E CA 0.659 56.955 56.400 -0.174 0.000 0.948 31 E CB 0.310 29.844 29.700 -0.276 0.000 0.934 31 E HN 0.358 nan 8.360 nan 0.000 0.459 32 E N 3.439 123.451 120.200 -0.313 0.000 2.151 32 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 32 E C -0.790 175.583 176.600 -0.378 0.000 0.936 32 E CA -0.452 55.869 56.400 -0.131 0.000 0.777 32 E CB 0.755 30.441 29.700 -0.025 0.000 1.108 32 E HN 0.346 nan 8.360 nan 0.000 0.401 33 F N 1.129 121.129 119.950 0.083 0.000 2.507 33 F HA 0.310 4.837 4.527 -0.000 0.000 0.327 33 F C 0.871 176.712 175.800 0.068 0.000 1.068 33 F CA -0.787 57.169 58.000 -0.072 0.000 0.965 33 F CB 1.466 40.213 39.000 -0.421 0.000 1.192 33 F HN 0.139 nan 8.300 nan 0.000 0.476 34 D N 0.619 121.139 120.400 0.200 0.000 2.268 34 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 34 D C -1.022 175.349 176.300 0.117 0.000 1.008 34 D CA -0.483 53.602 54.000 0.141 0.000 0.939 34 D CB 1.357 42.203 40.800 0.077 0.000 1.170 34 D HN 0.381 nan 8.370 nan 0.000 0.468 35 D N -0.252 120.205 120.400 0.096 0.000 2.488 35 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 35 D C 1.519 177.840 176.300 0.034 0.000 1.138 35 D CA 0.864 54.902 54.000 0.064 0.000 0.873 35 D CB 0.685 41.515 40.800 0.050 0.000 1.183 35 D HN 0.694 nan 8.370 nan 0.000 0.458 36 G N 1.849 110.657 108.800 0.013 0.000 2.241 36 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 36 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 36 G C 0.272 175.163 174.900 -0.015 0.000 0.998 36 G CA -0.159 44.938 45.100 -0.004 0.000 0.621 36 G HN 0.549 nan 8.290 nan 0.000 0.519 37 E N 1.530 121.727 120.200 -0.006 0.000 2.376 37 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 37 E C 0.159 176.711 176.600 -0.081 0.000 1.009 37 E CA -0.041 56.350 56.400 -0.015 0.000 0.902 37 E CB 0.493 30.225 29.700 0.053 0.000 0.972 37 E HN 0.107 nan 8.360 nan 0.000 0.439 38 K N 2.338 122.681 120.400 -0.096 0.000 2.339 38 K HA 0.199 4.519 4.320 -0.000 0.000 0.286 38 K C -0.188 176.264 176.600 -0.246 0.000 1.050 38 K CA -0.251 55.943 56.287 -0.156 0.000 0.956 38 K CB 0.946 33.363 32.500 -0.138 0.000 0.990 38 K HN 0.342 nan 8.250 nan 0.000 0.475 39 V N -0.011 119.719 119.914 -0.306 0.000 2.709 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.308 39 V C -0.529 175.393 176.094 -0.287 0.000 1.062 39 V CA -1.094 60.972 62.300 -0.389 0.000 0.901 39 V CB 1.438 32.918 31.823 -0.573 0.000 1.003 39 V HN 0.753 nan 8.190 nan 0.000 0.425 40 H N 3.690 122.684 119.070 -0.126 0.000 2.580 40 H HA 0.618 5.174 4.556 -0.000 0.000 0.322 40 H C -0.844 174.442 175.328 -0.070 0.000 1.082 40 H CA -0.524 55.478 56.048 -0.077 0.000 1.383 40 H CB 1.623 31.372 29.762 -0.020 0.000 1.450 40 H HN 0.508 nan 8.280 nan 0.000 0.505 41 L N 3.834 125.089 121.223 0.054 0.000 2.275 41 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 41 L C -0.220 176.811 176.870 0.267 0.000 1.046 41 L CA -0.181 54.672 54.840 0.023 0.000 0.805 41 L CB 0.858 42.653 42.059 -0.440 0.000 1.193 41 L HN 0.541 nan 8.230 nan 0.000 0.426 42 K N 3.936 124.609 120.400 0.454 0.000 2.635 42 K HA 0.444 4.764 4.320 -0.000 0.000 0.266 42 K C -1.248 175.551 176.600 0.332 0.000 1.033 42 K CA -0.263 56.245 56.287 0.368 0.000 0.919 42 K CB 0.712 33.332 32.500 0.200 0.000 1.289 42 K HN 0.434 nan 8.250 nan 0.000 0.463 43 I N 2.951 123.601 120.570 0.133 0.000 2.618 43 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 43 I C 0.292 176.502 176.117 0.154 0.000 1.146 43 I CA 0.151 61.419 61.300 -0.053 0.000 1.425 43 I CB 0.522 38.262 38.000 -0.433 0.000 1.383 43 I HN 0.611 nan 8.210 nan 0.000 0.562 44 D N 9.277 129.912 120.400 0.392 0.000 2.339 44 D HA 0.178 4.818 4.640 -0.000 0.000 0.241 44 D C -1.716 174.663 176.300 0.132 0.000 1.183 44 D CA -2.173 51.938 54.000 0.185 0.000 0.859 44 D CB 1.732 42.587 40.800 0.092 0.000 1.067 44 D HN 0.185 nan 8.370 nan 0.000 0.484 45 P HA -0.107 nan 4.420 nan 0.000 0.217 45 P C 1.039 178.357 177.300 0.030 0.000 1.148 45 P CA 0.963 64.077 63.100 0.023 0.000 0.828 45 P CB 0.344 32.050 31.700 0.011 0.000 0.783 46 S N -1.459 114.263 115.700 0.036 0.000 2.522 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 46 S C 0.813 175.435 174.600 0.036 0.000 0.986 46 S CA 0.424 58.641 58.200 0.027 0.000 0.929 46 S CB -0.294 62.917 63.200 0.019 0.000 0.769 46 S HN -0.062 nan 8.310 nan 0.000 0.529 47 V N 3.274 123.230 119.914 0.070 0.000 2.328 47 V HA 0.224 4.344 4.120 -0.000 0.000 0.278 47 V C -1.805 174.369 176.094 0.133 0.000 1.021 47 V CA -1.623 60.730 62.300 0.088 0.000 0.838 47 V CB 1.266 33.112 31.823 0.039 0.000 0.999 47 V HN 0.098 nan 8.190 nan 0.000 0.447 48 P HA -0.016 nan 4.420 nan 0.000 0.214 48 P C 0.343 177.675 177.300 0.053 0.000 1.162 48 P CA 0.850 63.975 63.100 0.042 0.000 0.874 48 P CB 0.239 31.954 31.700 0.024 0.000 0.784 49 N N -1.155 117.596 118.700 0.085 0.000 2.445 49 N HA 0.362 5.102 4.740 -0.000 0.000 0.264 49 N C 1.221 176.842 175.510 0.185 0.000 1.227 49 N CA 0.831 53.937 53.050 0.092 0.000 0.963 49 N CB -0.280 38.249 38.487 0.069 0.000 1.188 49 N HN 0.178 nan 8.380 nan 0.000 0.491 50 G N -0.008 108.873 108.800 0.135 0.000 2.153 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 50 G C 0.086 175.072 174.900 0.143 0.000 0.994 50 G CA 0.130 45.346 45.100 0.192 0.000 0.698 50 G HN 0.548 nan 8.290 nan 0.000 0.521 51 R N -0.687 119.740 120.500 -0.122 0.000 2.637 51 R HA 0.625 4.965 4.340 -0.000 0.000 0.269 51 R C 0.764 176.957 176.300 -0.178 0.000 1.089 51 R CA 0.067 55.879 56.100 -0.480 0.000 1.177 51 R CB 0.312 30.266 30.300 -0.577 0.000 1.091 51 R HN 0.405 nan 8.270 nan 0.000 0.540 52 F N -2.180 117.731 119.950 -0.065 0.000 2.585 52 F HA 0.352 4.879 4.527 -0.000 0.000 0.350 52 F C 0.404 176.267 175.800 0.105 0.000 1.074 52 F CA -1.380 56.674 58.000 0.089 0.000 1.032 52 F CB 0.195 39.292 39.000 0.163 0.000 1.330 52 F HN 0.284 nan 8.300 nan 0.000 0.495 53 H N 2.086 121.409 119.070 0.422 0.000 2.929 53 H HA 0.179 4.735 4.556 -0.000 0.000 0.317 53 H C -1.931 173.447 175.328 0.084 0.000 1.031 53 H CA -1.819 54.301 56.048 0.121 0.000 1.466 53 H CB 1.434 31.189 29.762 -0.012 0.000 1.482 53 H HN 0.280 nan 8.280 nan 0.000 0.561 54 P HA -0.212 nan 4.420 nan 0.000 0.218 54 P C 1.500 178.872 177.300 0.120 0.000 1.147 54 P CA 1.553 64.646 63.100 -0.012 0.000 0.827 54 P CB 0.004 31.612 31.700 -0.154 0.000 0.778 55 R N -1.249 119.338 120.500 0.145 0.000 2.241 55 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 55 R C 0.932 177.124 176.300 -0.179 0.000 1.101 55 R CA 1.051 57.059 56.100 -0.153 0.000 0.995 55 R CB -0.446 29.553 30.300 -0.502 0.000 0.870 55 R HN 0.151 nan 8.270 nan 0.000 0.463 56 F N 0.258 120.366 119.950 0.263 0.000 2.727 56 F HA 0.217 4.744 4.527 0.000 0.000 0.302 56 F C 0.153 176.039 175.800 0.143 0.000 1.097 56 F CA -0.961 57.115 58.000 0.128 0.000 1.330 56 F CB -0.216 38.779 39.000 -0.009 0.000 1.084 56 F HN -0.193 nan 8.300 nan 0.000 0.578 57 D N 0.137 120.803 120.400 0.443 0.000 2.458 57 D HA 0.362 5.002 4.640 -0.000 0.000 0.243 57 D C 1.381 177.791 176.300 0.183 0.000 1.146 57 D CA 1.616 55.836 54.000 0.366 0.000 0.877 57 D CB 0.829 41.777 40.800 0.246 0.000 1.176 57 D HN 0.408 nan 8.370 nan 0.000 0.461 58 G N 2.333 111.212 108.800 0.132 0.000 2.232 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G C 0.467 175.388 174.900 0.035 0.000 0.996 58 G CA -0.298 44.837 45.100 0.057 0.000 0.626 58 G HN 0.501 nan 8.290 nan 0.000 0.509 59 Q N 0.719 120.537 119.800 0.030 0.000 2.474 59 Q HA 0.464 4.804 4.340 -0.000 0.000 0.256 59 Q C -0.265 175.736 176.000 0.001 0.000 1.048 59 Q CA 0.968 56.765 55.803 -0.010 0.000 0.922 59 Q CB 0.723 29.411 28.738 -0.083 0.000 1.288 59 Q HN 0.287 nan 8.270 nan 0.000 0.484 60 T N 1.360 115.916 114.554 0.004 0.000 3.009 60 T HA 0.465 4.814 4.350 -0.000 0.000 0.346 60 T C 0.073 174.731 174.700 -0.069 0.000 1.092 60 T CA -0.529 61.591 62.100 0.033 0.000 1.080 60 T CB 1.006 69.955 68.868 0.135 0.000 1.037 60 T HN 0.640 nan 8.240 nan 0.000 0.487 61 G N 1.392 110.112 108.800 -0.134 0.000 2.606 61 G HA2 0.648 4.608 3.960 -0.000 0.000 0.262 61 G HA3 0.648 4.608 3.960 -0.000 0.000 0.262 61 G C -0.726 174.086 174.900 -0.147 0.000 1.394 61 G CA -0.545 44.464 45.100 -0.152 0.000 1.044 61 G HN 0.506 nan 8.290 nan 0.000 0.553 62 T N 0.136 114.610 114.554 -0.133 0.000 2.881 62 T HA 0.376 4.726 4.350 -0.000 0.000 0.291 62 T C -0.191 174.450 174.700 -0.099 0.000 0.990 62 T CA -0.271 61.763 62.100 -0.109 0.000 0.976 62 T CB 1.621 70.444 68.868 -0.075 0.000 0.970 62 T HN 0.338 nan 8.240 nan 0.000 0.438 63 V N 4.067 123.917 119.914 -0.105 0.000 2.540 63 V HA 0.100 4.220 4.120 -0.000 0.000 0.297 63 V C 0.872 176.970 176.094 0.006 0.000 1.024 63 V CA 0.464 62.732 62.300 -0.053 0.000 1.105 63 V CB 0.373 32.167 31.823 -0.048 0.000 0.938 63 V HN 0.828 nan 8.190 nan 0.000 0.482 64 E N 3.458 123.674 120.200 0.026 0.000 2.887 64 E HA 0.422 4.772 4.350 -0.000 0.000 0.206 64 E C 0.502 177.130 176.600 0.046 0.000 0.983 64 E CA 0.564 56.979 56.400 0.025 0.000 1.141 64 E CB 1.035 30.734 29.700 -0.002 0.000 1.061 64 E HN 0.991 nan 8.360 nan 0.000 0.468 65 G N 1.546 110.400 108.800 0.090 0.000 2.343 65 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.465 65 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.465 65 G C -1.238 173.714 174.900 0.088 0.000 1.282 65 G CA -0.614 44.532 45.100 0.078 0.000 0.996 65 G HN 0.099 nan 8.290 nan 0.000 0.521 66 K N -1.214 119.188 120.400 0.003 0.000 2.477 66 K HA 0.782 5.102 4.320 -0.000 0.000 0.255 66 K C -0.797 175.762 176.600 -0.070 0.000 0.952 66 K CA -1.017 55.217 56.287 -0.088 0.000 0.826 66 K CB 2.532 34.837 32.500 -0.324 0.000 1.331 66 K HN 0.631 nan 8.250 nan 0.000 0.437 67 Q N 1.373 121.133 119.800 -0.067 0.000 2.413 67 Q HA 0.389 4.729 4.340 -0.000 0.000 0.258 67 Q C 0.106 176.075 176.000 -0.051 0.000 1.037 67 Q CA 0.407 56.188 55.803 -0.038 0.000 0.764 67 Q CB 1.091 29.824 28.738 -0.008 0.000 1.217 67 Q HN 0.979 nan 8.270 nan 0.000 0.490 68 G N 3.519 112.287 108.800 -0.054 0.000 2.531 68 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 68 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 68 G C 0.221 175.066 174.900 -0.091 0.000 1.159 68 G CA 0.283 45.352 45.100 -0.050 0.000 0.969 68 G HN 0.686 nan 8.290 nan 0.000 0.554 69 D N 1.596 121.948 120.400 -0.080 0.000 2.327 69 D HA 0.395 5.035 4.640 -0.000 0.000 0.205 69 D C 1.702 177.893 176.300 -0.181 0.000 0.989 69 D CA 1.016 54.947 54.000 -0.116 0.000 0.873 69 D CB -0.105 40.669 40.800 -0.043 0.000 0.955 69 D HN 0.824 nan 8.370 nan 0.000 0.515 70 A N 0.220 122.984 122.820 -0.094 0.000 2.346 70 A HA 0.307 4.627 4.320 -0.000 0.000 0.252 70 A C -0.582 176.921 177.584 -0.135 0.000 1.089 70 A CA -0.008 52.016 52.037 -0.021 0.000 0.797 70 A CB 0.133 19.168 19.000 0.058 0.000 1.047 70 A HN 0.005 nan 8.150 nan 0.000 0.494 71 Y N -0.154 120.183 120.300 0.062 0.000 2.457 71 Y HA 0.416 4.966 4.550 -0.000 0.000 0.333 71 Y C 0.550 176.455 175.900 0.009 0.000 1.119 71 Y CA -0.269 57.852 58.100 0.034 0.000 1.143 71 Y CB 1.726 40.194 38.460 0.014 0.000 1.230 71 Y HN 0.491 nan 8.280 nan 0.000 0.469 72 K N 2.374 122.871 120.400 0.162 0.000 2.347 72 K HA 0.460 4.779 4.320 -0.000 0.000 0.262 72 K C -1.474 175.146 176.600 0.034 0.000 1.052 72 K CA -0.450 55.878 56.287 0.068 0.000 0.946 72 K CB 1.182 33.704 32.500 0.037 0.000 1.220 72 K HN 0.314 nan 8.250 nan 0.000 0.450 73 V N 3.151 123.051 119.914 -0.022 0.000 2.394 73 V HA 0.127 4.247 4.120 -0.000 0.000 0.282 73 V C -0.225 175.793 176.094 -0.127 0.000 1.031 73 V CA -0.892 61.352 62.300 -0.093 0.000 0.881 73 V CB 1.440 33.168 31.823 -0.159 0.000 0.982 73 V HN 0.600 nan 8.190 nan 0.000 0.451 74 D N 4.896 125.227 120.400 -0.114 0.000 2.264 74 D HA 0.613 5.253 4.640 -0.000 0.000 0.250 74 D C -0.032 176.176 176.300 -0.152 0.000 1.113 74 D CA 0.189 54.116 54.000 -0.121 0.000 0.871 74 D CB 1.571 42.321 40.800 -0.083 0.000 1.167 74 D HN 0.589 nan 8.370 nan 0.000 0.447 75 I N -2.279 118.180 120.570 -0.184 0.000 3.264 75 I HA 0.670 4.840 4.170 -0.000 0.000 0.315 75 I C -1.166 174.860 176.117 -0.153 0.000 1.154 75 I CA -1.168 60.017 61.300 -0.192 0.000 0.962 75 I CB 2.148 39.968 38.000 -0.300 0.000 1.265 75 I HN -0.030 nan 8.210 nan 0.000 0.463 76 V N 2.120 121.964 119.914 -0.116 0.000 2.398 76 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 76 V C -1.039 175.030 176.094 -0.043 0.000 1.014 76 V CA -0.205 62.051 62.300 -0.073 0.000 0.838 76 V CB 0.978 32.773 31.823 -0.047 0.000 1.018 76 V HN 0.740 nan 8.190 nan 0.000 0.432 77 D N 3.862 124.245 120.400 -0.029 0.000 2.352 77 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 77 D C 1.148 177.469 176.300 0.035 0.000 1.224 77 D CA 1.743 55.773 54.000 0.049 0.000 0.879 77 D CB 1.253 42.130 40.800 0.129 0.000 1.057 77 D HN 0.745 nan 8.370 nan 0.000 0.491 78 G N 4.051 112.869 108.800 0.032 0.000 3.099 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.331 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.331 78 G C 0.910 175.814 174.900 0.007 0.000 1.216 78 G CA 0.566 45.677 45.100 0.019 0.000 0.977 78 G HN 0.895 nan 8.290 nan 0.000 0.600 79 G N 0.181 108.984 108.800 0.005 0.000 3.342 79 G HA2 0.483 4.443 3.960 -0.000 0.000 0.252 79 G HA3 0.483 4.443 3.960 -0.000 0.000 0.252 79 G C 0.391 175.288 174.900 -0.006 0.000 1.011 79 G CA 1.086 46.184 45.100 -0.002 0.000 0.869 79 G HN 0.679 nan 8.290 nan 0.000 0.514 80 K N 1.600 121.998 120.400 -0.004 0.000 2.183 80 K HA 0.349 4.669 4.320 -0.000 0.000 0.274 80 K C -0.448 176.135 176.600 -0.028 0.000 1.009 80 K CA -0.370 55.911 56.287 -0.010 0.000 0.888 80 K CB 1.000 33.500 32.500 0.001 0.000 1.078 80 K HN 0.133 nan 8.250 nan 0.000 0.459 81 E N 3.573 123.751 120.200 -0.036 0.000 2.313 81 E HA 0.153 4.503 4.350 -0.000 0.000 0.276 81 E C -0.817 175.740 176.600 -0.072 0.000 1.031 81 E CA -0.064 56.302 56.400 -0.057 0.000 0.857 81 E CB 1.272 30.944 29.700 -0.047 0.000 1.040 81 E HN 0.340 nan 8.360 nan 0.000 0.408 82 K N 1.412 121.740 120.400 -0.119 0.000 2.477 82 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 82 K C -1.002 175.498 176.600 -0.166 0.000 0.952 82 K CA -0.774 55.426 56.287 -0.144 0.000 0.826 82 K CB 2.353 34.723 32.500 -0.217 0.000 1.331 82 K HN 0.289 nan 8.250 nan 0.000 0.437 83 T N 2.111 116.590 114.554 -0.126 0.000 2.779 83 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 83 T C -0.224 174.410 174.700 -0.110 0.000 0.987 83 T CA -0.540 61.496 62.100 -0.106 0.000 0.966 83 T CB 0.445 69.281 68.868 -0.054 0.000 0.933 83 T HN 0.312 nan 8.240 nan 0.000 0.442 84 I N 3.988 124.481 120.570 -0.128 0.000 2.378 84 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 84 I C -0.375 175.744 176.117 0.003 0.000 0.992 84 I CA -1.054 60.192 61.300 -0.090 0.000 1.154 84 I CB 1.607 39.475 38.000 -0.220 0.000 1.315 84 I HN 0.351 nan 8.210 nan 0.000 0.448 85 I N 7.181 127.793 120.570 0.070 0.000 2.312 85 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 85 I C -0.119 176.100 176.117 0.171 0.000 1.031 85 I CA -0.200 61.162 61.300 0.103 0.000 1.293 85 I CB 1.075 39.129 38.000 0.091 0.000 1.403 85 I HN 0.237 nan 8.210 nan 0.000 0.484 86 V N 6.659 126.693 119.914 0.200 0.000 2.932 86 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 86 V C 0.057 176.341 176.094 0.317 0.000 1.147 86 V CA -0.395 62.081 62.300 0.292 0.000 0.951 86 V CB 2.579 34.614 31.823 0.354 0.000 1.031 86 V HN 0.908 nan 8.190 nan 0.000 0.426 87 T N 3.421 118.181 114.554 0.344 0.000 2.882 87 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 87 T C 1.396 176.283 174.700 0.312 0.000 1.014 87 T CA 0.199 62.487 62.100 0.313 0.000 1.049 87 T CB 1.550 70.551 68.868 0.222 0.000 1.001 87 T HN 1.532 nan 8.240 nan 0.000 0.525 88 A N 1.424 124.459 122.820 0.359 0.000 1.986 88 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 88 A C 2.649 180.328 177.584 0.159 0.000 1.171 88 A CA 1.973 54.213 52.037 0.337 0.000 0.640 88 A CB -1.598 17.669 19.000 0.444 0.000 0.811 88 A HN 1.339 nan 8.150 nan 0.000 0.451 89 A N -1.064 121.758 122.820 0.004 0.000 1.986 89 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 89 A C 1.659 179.058 177.584 -0.309 0.000 1.171 89 A CA 1.639 53.546 52.037 -0.216 0.000 0.640 89 A CB -0.757 17.992 19.000 -0.418 0.000 0.811 89 A HN 0.713 nan 8.150 nan 0.000 0.451 90 H N -1.716 117.442 119.070 0.147 0.000 2.487 90 H HA 0.488 5.044 4.556 -0.000 0.000 0.290 90 H C -0.533 174.907 175.328 0.186 0.000 1.081 90 H CA -0.060 56.094 56.048 0.177 0.000 1.116 90 H CB -0.139 29.753 29.762 0.217 0.000 1.560 90 H HN 0.314 nan 8.280 nan 0.000 0.548 91 L N 1.156 122.467 121.223 0.147 0.000 2.370 91 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 91 L C -0.137 176.773 176.870 0.067 0.000 1.002 91 L CA -0.990 53.848 54.840 -0.004 0.000 0.818 91 L CB 2.197 44.049 42.059 -0.345 0.000 1.325 91 L HN -0.127 nan 8.230 nan 0.000 0.418 92 R N 1.545 122.066 120.500 0.034 0.000 2.628 92 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 92 R C -0.862 175.469 176.300 0.051 0.000 0.980 92 R CA -0.906 55.277 56.100 0.139 0.000 0.891 92 R CB 2.315 32.726 30.300 0.185 0.000 1.188 92 R HN 0.563 nan 8.270 nan 0.000 0.450 93 R N 1.711 122.321 120.500 0.184 0.000 2.442 93 R HA 0.047 4.387 4.340 -0.000 0.000 0.291 93 R C -0.164 176.084 176.300 -0.086 0.000 1.069 93 R CA 0.014 56.175 56.100 0.102 0.000 1.022 93 R CB 0.735 31.148 30.300 0.188 0.000 0.976 93 R HN 0.517 nan 8.270 nan 0.000 0.443 94 Q N 3.523 123.156 119.800 -0.278 0.000 2.311 94 Q HA 0.001 4.341 4.340 -0.000 0.000 0.272 94 Q C -0.814 175.137 176.000 -0.082 0.000 1.012 94 Q CA 0.382 55.969 55.803 -0.360 0.000 0.891 94 Q CB 0.547 29.018 28.738 -0.445 0.000 1.201 94 Q HN 0.796 nan 8.270 nan 0.000 0.391 95 E N 0.000 120.214 120.200 0.023 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.424 56.400 0.040 0.000 0.976 95 E CB 0.000 29.709 29.700 0.015 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440