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 1vqo_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 63.098 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 -1.055 114.643 115.700 -0.004 0.000 2.436 2 S HA 0.201 4.671 4.470 -0.000 0.000 0.228 2 S C 0.777 175.374 174.600 -0.004 0.000 1.014 2 S CA 1.114 59.311 58.200 -0.004 0.000 0.950 2 S CB -0.311 62.886 63.200 -0.005 0.000 0.784 2 S HN 0.782 nan 8.310 nan 0.000 0.504 3 S N 0.192 115.889 115.700 -0.005 0.000 2.661 3 S HA 0.626 5.096 4.470 -0.000 0.000 0.285 3 S C -0.539 174.059 174.600 -0.003 0.000 1.138 3 S CA -0.829 57.368 58.200 -0.005 0.000 0.855 3 S CB 1.388 64.584 63.200 -0.007 0.000 1.136 3 S HN 0.162 nan 8.310 nan 0.000 0.484 4 N N -0.354 118.346 118.700 -0.001 0.000 2.299 4 N HA 0.297 5.037 4.740 -0.000 0.000 0.246 4 N C 0.407 175.922 175.510 0.009 0.000 1.254 4 N CA 0.067 53.119 53.050 0.004 0.000 0.879 4 N CB 0.440 38.931 38.487 0.006 0.000 1.214 4 N HN 0.910 nan 8.380 nan 0.000 0.510 5 G N 0.552 109.350 108.800 -0.002 0.000 2.667 5 G HA2 0.125 4.085 3.960 -0.000 0.000 0.250 5 G HA3 0.125 4.085 3.960 -0.000 0.000 0.250 5 G C -1.315 173.574 174.900 -0.018 0.000 1.212 5 G CA -0.784 44.310 45.100 -0.010 0.000 0.874 5 G HN 0.113 nan 8.290 nan 0.000 0.561 6 P HA -0.044 nan 4.420 nan 0.000 0.218 6 P C 1.409 178.577 177.300 -0.219 0.000 1.148 6 P CA 0.866 63.869 63.100 -0.162 0.000 0.822 6 P CB 0.136 31.704 31.700 -0.220 0.000 0.784 7 L N -1.198 119.942 121.223 -0.138 0.000 2.653 7 L HA 0.137 4.477 4.340 -0.000 0.000 0.231 7 L C 1.052 177.878 176.870 -0.074 0.000 1.153 7 L CA -0.232 54.536 54.840 -0.121 0.000 0.933 7 L CB -0.528 41.470 42.059 -0.102 0.000 1.175 7 L HN 0.021 nan 8.230 nan 0.000 0.473 8 E N 1.887 122.056 120.200 -0.052 0.000 2.417 8 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 8 E C 0.962 177.547 176.600 -0.025 0.000 1.000 8 E CA 0.865 57.247 56.400 -0.030 0.000 0.919 8 E CB 0.902 30.593 29.700 -0.014 0.000 0.955 8 E HN 0.392 nan 8.360 nan 0.000 0.455 9 G N 3.927 112.714 108.800 -0.022 0.000 2.198 9 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 9 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 9 G C 0.636 175.523 174.900 -0.021 0.000 1.025 9 G CA 0.957 46.047 45.100 -0.017 0.000 0.769 9 G HN 0.701 nan 8.290 nan 0.000 0.507 10 T N -2.926 111.608 114.554 -0.033 0.000 3.186 10 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 10 T C 1.746 176.426 174.700 -0.033 0.000 1.029 10 T CA 0.694 62.770 62.100 -0.039 0.000 0.916 10 T CB 0.349 69.177 68.868 -0.067 0.000 1.041 10 T HN 0.425 nan 8.240 nan 0.000 0.562 11 R N 1.231 121.716 120.500 -0.025 0.000 2.115 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 11 R C 2.405 178.696 176.300 -0.016 0.000 1.133 11 R CA 2.300 58.388 56.100 -0.020 0.000 0.935 11 R CB -1.139 29.152 30.300 -0.015 0.000 0.853 11 R HN 0.539 nan 8.270 nan 0.000 0.433 12 G N 1.489 110.283 108.800 -0.011 0.000 2.484 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 12 G C 1.295 176.192 174.900 -0.005 0.000 1.219 12 G CA 1.194 46.291 45.100 -0.006 0.000 0.791 12 G HN 0.535 nan 8.290 nan 0.000 0.550 13 K N 0.242 120.639 120.400 -0.004 0.000 2.281 13 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 13 K C 1.678 178.271 176.600 -0.012 0.000 1.046 13 K CA 1.062 57.349 56.287 0.000 0.000 0.938 13 K CB -0.261 32.243 32.500 0.007 0.000 0.737 13 K HN 0.378 nan 8.250 nan 0.000 0.458 14 L N 0.470 121.677 121.223 -0.027 0.000 2.769 14 L HA 0.261 4.601 4.340 -0.000 0.000 0.240 14 L C 0.187 177.043 176.870 -0.022 0.000 1.163 14 L CA -0.403 54.414 54.840 -0.038 0.000 0.962 14 L CB 0.283 42.302 42.059 -0.066 0.000 1.258 14 L HN 0.117 nan 8.230 nan 0.000 0.513 15 K N 1.001 121.394 120.400 -0.011 0.000 2.221 15 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 15 K C -0.348 176.253 176.600 0.002 0.000 0.944 15 K CA -0.547 55.737 56.287 -0.006 0.000 0.823 15 K CB 1.579 34.075 32.500 -0.007 0.000 1.113 15 K HN 0.014 nan 8.250 nan 0.000 0.431 16 N N 2.158 120.861 118.700 0.005 0.000 2.525 16 N HA 0.043 4.783 4.740 -0.000 0.000 0.271 16 N C -0.919 174.596 175.510 0.008 0.000 1.194 16 N CA -0.286 52.770 53.050 0.010 0.000 0.964 16 N CB 0.669 39.163 38.487 0.011 0.000 1.126 16 N HN 0.244 nan 8.380 nan 0.000 0.452 17 K N 2.604 123.011 120.400 0.011 0.000 2.350 17 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 17 K C -1.651 174.954 176.600 0.008 0.000 1.027 17 K CA -1.435 54.858 56.287 0.009 0.000 0.969 17 K CB 0.657 33.163 32.500 0.011 0.000 0.954 17 K HN 0.307 nan 8.250 nan 0.000 0.474 18 P HA -0.276 nan 4.420 nan 0.000 0.222 18 P C 0.318 177.621 177.300 0.006 0.000 1.157 18 P CA 1.717 64.820 63.100 0.005 0.000 0.905 18 P CB 0.198 31.901 31.700 0.004 0.000 0.792 19 R N -1.218 119.286 120.500 0.007 0.000 2.307 19 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 19 R C 0.947 177.252 176.300 0.009 0.000 1.000 19 R CA 0.680 56.785 56.100 0.007 0.000 1.023 19 R CB -0.259 30.045 30.300 0.007 0.000 0.908 19 R HN 0.309 nan 8.270 nan 0.000 0.473 20 D N 0.411 120.817 120.400 0.011 0.000 2.340 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 20 D C 0.370 176.677 176.300 0.013 0.000 1.081 20 D CA 0.011 54.019 54.000 0.013 0.000 0.842 20 D CB 0.341 41.151 40.800 0.017 0.000 0.934 20 D HN 0.059 nan 8.370 nan 0.000 0.511 21 R N 1.290 121.796 120.500 0.010 0.000 2.694 21 R HA 0.312 4.652 4.340 -0.000 0.000 0.268 21 R C 0.403 176.708 176.300 0.008 0.000 1.061 21 R CA 0.823 56.928 56.100 0.009 0.000 1.133 21 R CB 0.437 30.741 30.300 0.006 0.000 1.020 21 R HN 0.170 nan 8.270 nan 0.000 0.475 22 G N 1.361 110.166 108.800 0.008 0.000 2.699 22 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G C -0.775 174.130 174.900 0.008 0.000 1.301 22 G CA -0.388 44.716 45.100 0.007 0.000 0.816 22 G HN 0.674 nan 8.290 nan 0.000 0.595 23 T N 1.811 116.369 114.554 0.007 0.000 2.867 23 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 23 T C 1.127 175.831 174.700 0.006 0.000 1.025 23 T CA 0.960 63.064 62.100 0.007 0.000 1.146 23 T CB 0.381 69.252 68.868 0.005 0.000 1.024 23 T HN 0.970 nan 8.240 nan 0.000 0.519 24 S N 4.170 119.873 115.700 0.005 0.000 2.617 24 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 24 S C -1.990 172.611 174.600 0.002 0.000 1.292 24 S CA -1.205 56.998 58.200 0.005 0.000 1.010 24 S CB 0.351 63.552 63.200 0.003 0.000 0.944 24 S HN 0.514 nan 8.310 nan 0.000 0.536 25 P HA 0.164 nan 4.420 nan 0.000 0.265 25 P C -1.986 175.314 177.300 -0.001 0.000 1.193 25 P CA -0.908 62.194 63.100 0.002 0.000 0.765 25 P CB -0.044 31.659 31.700 0.005 0.000 0.823 26 P HA -0.146 nan 4.420 nan 0.000 0.221 26 P C 1.527 178.825 177.300 -0.004 0.000 1.150 26 P CA 0.769 63.867 63.100 -0.003 0.000 0.800 26 P CB 0.136 31.834 31.700 -0.003 0.000 0.787 27 Q N 1.270 121.067 119.800 -0.006 0.000 2.062 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 27 Q C 2.253 178.245 176.000 -0.013 0.000 0.996 27 Q CA 2.225 58.021 55.803 -0.011 0.000 0.859 27 Q CB -0.455 28.276 28.738 -0.011 0.000 0.920 27 Q HN 0.247 nan 8.270 nan 0.000 0.415 28 R N -0.808 119.692 120.500 -0.000 0.000 2.235 28 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 28 R C 1.701 178.017 176.300 0.027 0.000 1.059 28 R CA 0.970 57.078 56.100 0.015 0.000 0.997 28 R CB -0.264 30.058 30.300 0.036 0.000 0.884 28 R HN 0.222 nan 8.270 nan 0.000 0.462 29 A N 1.017 123.844 122.820 0.011 0.000 2.208 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 29 A C 1.646 179.253 177.584 0.038 0.000 1.161 29 A CA 0.361 52.407 52.037 0.016 0.000 0.782 29 A CB 0.378 19.374 19.000 -0.007 0.000 0.816 29 A HN 0.177 nan 8.150 nan 0.000 0.477 30 V N -0.404 119.521 119.914 0.019 0.000 3.477 30 V HA 0.076 4.196 4.120 -0.000 0.000 0.297 30 V C 0.569 176.653 176.094 -0.016 0.000 1.433 30 V CA 0.058 62.366 62.300 0.013 0.000 1.052 30 V CB -0.060 31.761 31.823 -0.004 0.000 0.895 30 V HN 0.515 nan 8.190 nan 0.000 0.438 31 E N 2.102 122.265 120.200 -0.062 0.000 2.467 31 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 31 E C -0.056 176.374 176.600 -0.284 0.000 1.020 31 E CA 0.699 56.955 56.400 -0.240 0.000 0.945 31 E CB 0.344 29.823 29.700 -0.369 0.000 0.942 31 E HN 0.314 nan 8.360 nan 0.000 0.449 32 E N 3.055 123.020 120.200 -0.392 0.000 2.176 32 E HA 0.294 4.644 4.350 -0.000 0.000 0.267 32 E C -0.876 175.460 176.600 -0.440 0.000 0.893 32 E CA -0.491 55.799 56.400 -0.183 0.000 0.761 32 E CB 0.866 30.542 29.700 -0.041 0.000 1.133 32 E HN 0.348 nan 8.360 nan 0.000 0.409 33 F N 0.933 120.893 119.950 0.017 0.000 2.492 33 F HA 0.323 4.850 4.527 -0.000 0.000 0.327 33 F C 0.822 176.637 175.800 0.026 0.000 1.079 33 F CA -0.868 57.049 58.000 -0.139 0.000 0.967 33 F CB 1.470 40.175 39.000 -0.492 0.000 1.169 33 F HN 0.121 nan 8.300 nan 0.000 0.472 34 D N 0.743 121.252 120.400 0.181 0.000 2.277 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 34 D C -0.780 175.584 176.300 0.107 0.000 1.032 34 D CA -0.394 53.684 54.000 0.131 0.000 0.947 34 D CB 1.121 41.965 40.800 0.074 0.000 1.159 34 D HN 0.383 nan 8.370 nan 0.000 0.460 35 D N -0.226 120.230 120.400 0.093 0.000 2.472 35 D HA 0.271 4.911 4.640 -0.000 0.000 0.237 35 D C 1.547 177.864 176.300 0.028 0.000 1.141 35 D CA 0.843 54.880 54.000 0.062 0.000 0.875 35 D CB 0.763 41.593 40.800 0.051 0.000 1.192 35 D HN 0.671 nan 8.370 nan 0.000 0.450 36 G N 1.772 110.575 108.800 0.004 0.000 2.284 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.247 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.247 36 G C 0.268 175.149 174.900 -0.032 0.000 1.012 36 G CA 0.014 45.105 45.100 -0.014 0.000 0.618 36 G HN 0.562 nan 8.290 nan 0.000 0.521 37 E N 1.493 121.675 120.200 -0.029 0.000 2.384 37 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 37 E C 0.141 176.664 176.600 -0.129 0.000 1.012 37 E CA -0.015 56.354 56.400 -0.052 0.000 0.901 37 E CB 0.483 30.184 29.700 0.001 0.000 0.967 37 E HN 0.078 nan 8.360 nan 0.000 0.435 38 K N 2.193 122.510 120.400 -0.138 0.000 2.276 38 K HA 0.225 4.545 4.320 -0.000 0.000 0.283 38 K C -0.354 176.058 176.600 -0.312 0.000 1.044 38 K CA -0.294 55.876 56.287 -0.194 0.000 0.944 38 K CB 1.019 33.425 32.500 -0.156 0.000 1.012 38 K HN 0.365 nan 8.250 nan 0.000 0.472 39 V N -0.036 119.655 119.914 -0.371 0.000 2.686 39 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 39 V C -0.548 175.343 176.094 -0.338 0.000 1.065 39 V CA -1.101 60.911 62.300 -0.480 0.000 0.894 39 V CB 1.310 32.723 31.823 -0.683 0.000 1.004 39 V HN 0.762 nan 8.190 nan 0.000 0.424 40 H N 3.956 122.932 119.070 -0.157 0.000 2.610 40 H HA 0.626 5.182 4.556 0.000 0.000 0.336 40 H C -0.815 174.457 175.328 -0.095 0.000 1.087 40 H CA -0.480 55.508 56.048 -0.100 0.000 1.405 40 H CB 1.558 31.297 29.762 -0.039 0.000 1.460 40 H HN 0.509 nan 8.280 nan 0.000 0.538 41 L N 3.536 124.773 121.223 0.023 0.000 2.275 41 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 41 L C -0.225 176.780 176.870 0.225 0.000 1.046 41 L CA -0.252 54.570 54.840 -0.029 0.000 0.805 41 L CB 0.920 42.670 42.059 -0.515 0.000 1.193 41 L HN 0.535 nan 8.230 nan 0.000 0.426 42 K N 3.959 124.617 120.400 0.430 0.000 2.651 42 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 42 K C -1.122 175.703 176.600 0.375 0.000 1.017 42 K CA -0.256 56.266 56.287 0.392 0.000 0.897 42 K CB 0.707 33.336 32.500 0.215 0.000 1.262 42 K HN 0.434 nan 8.250 nan 0.000 0.460 43 I N 2.622 123.312 120.570 0.201 0.000 2.710 43 I HA 0.004 4.174 4.170 -0.000 0.000 0.286 43 I C 0.298 176.528 176.117 0.189 0.000 1.181 43 I CA 0.310 61.603 61.300 -0.013 0.000 1.430 43 I CB 0.497 38.242 38.000 -0.425 0.000 1.367 43 I HN 0.618 nan 8.210 nan 0.000 0.577 44 D N 8.886 129.540 120.400 0.423 0.000 2.359 44 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 44 D C -1.714 174.672 176.300 0.144 0.000 1.118 44 D CA -2.298 51.826 54.000 0.207 0.000 0.844 44 D CB 1.720 42.590 40.800 0.118 0.000 1.059 44 D HN 0.151 nan 8.370 nan 0.000 0.493 45 P HA -0.142 nan 4.420 nan 0.000 0.217 45 P C 0.981 178.303 177.300 0.037 0.000 1.151 45 P CA 1.117 64.236 63.100 0.030 0.000 0.849 45 P CB 0.329 32.039 31.700 0.017 0.000 0.787 46 S N -1.615 114.111 115.700 0.045 0.000 2.522 46 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 46 S C 0.809 175.435 174.600 0.044 0.000 0.986 46 S CA 0.371 58.591 58.200 0.034 0.000 0.929 46 S CB -0.250 62.964 63.200 0.023 0.000 0.769 46 S HN -0.061 nan 8.310 nan 0.000 0.529 47 V N 3.481 123.446 119.914 0.085 0.000 2.318 47 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 47 V C -1.756 174.429 176.094 0.153 0.000 1.030 47 V CA -1.673 60.688 62.300 0.102 0.000 0.844 47 V CB 1.149 32.993 31.823 0.036 0.000 1.015 47 V HN 0.098 nan 8.190 nan 0.000 0.460 48 P HA -0.066 nan 4.420 nan 0.000 0.213 48 P C 0.358 177.690 177.300 0.052 0.000 1.170 48 P CA 1.140 64.266 63.100 0.044 0.000 0.898 48 P CB 0.203 31.918 31.700 0.025 0.000 0.787 49 N N -1.313 117.440 118.700 0.088 0.000 2.434 49 N HA 0.315 5.055 4.740 -0.000 0.000 0.266 49 N C 1.202 176.826 175.510 0.190 0.000 1.223 49 N CA 0.588 53.693 53.050 0.092 0.000 0.972 49 N CB 0.042 38.569 38.487 0.067 0.000 1.207 49 N HN 0.201 nan 8.380 nan 0.000 0.525 50 G N -0.008 108.876 108.800 0.140 0.000 2.148 50 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 50 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 50 G C 0.068 175.085 174.900 0.194 0.000 0.981 50 G CA 0.072 45.298 45.100 0.211 0.000 0.670 50 G HN 0.545 nan 8.290 nan 0.000 0.528 51 R N -0.683 119.764 120.500 -0.088 0.000 2.577 51 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 51 R C 0.703 176.893 176.300 -0.182 0.000 1.084 51 R CA 0.021 55.846 56.100 -0.459 0.000 1.163 51 R CB 0.385 30.328 30.300 -0.594 0.000 1.100 51 R HN 0.387 nan 8.270 nan 0.000 0.547 52 F N -2.203 117.723 119.950 -0.039 0.000 2.585 52 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 52 F C 0.452 176.308 175.800 0.094 0.000 1.074 52 F CA -1.398 56.663 58.000 0.103 0.000 1.032 52 F CB 0.138 39.252 39.000 0.191 0.000 1.330 52 F HN 0.291 nan 8.300 nan 0.000 0.495 53 H N 2.072 121.352 119.070 0.350 0.000 2.929 53 H HA 0.173 4.729 4.556 -0.000 0.000 0.317 53 H C -1.947 173.399 175.328 0.030 0.000 1.031 53 H CA -1.766 54.312 56.048 0.052 0.000 1.466 53 H CB 1.432 31.130 29.762 -0.107 0.000 1.482 53 H HN 0.273 nan 8.280 nan 0.000 0.561 54 P HA -0.213 nan 4.420 nan 0.000 0.218 54 P C 1.531 178.905 177.300 0.124 0.000 1.147 54 P CA 1.585 64.651 63.100 -0.056 0.000 0.827 54 P CB -0.003 31.580 31.700 -0.196 0.000 0.778 55 R N -1.166 119.458 120.500 0.207 0.000 2.193 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 55 R C 1.111 177.368 176.300 -0.072 0.000 1.110 55 R CA 1.186 57.255 56.100 -0.052 0.000 0.988 55 R CB -0.473 29.604 30.300 -0.372 0.000 0.871 55 R HN 0.143 nan 8.270 nan 0.000 0.458 56 F N 0.449 120.571 119.950 0.287 0.000 2.765 56 F HA 0.193 4.720 4.527 0.000 0.000 0.302 56 F C 0.256 176.142 175.800 0.145 0.000 1.111 56 F CA -0.857 57.228 58.000 0.143 0.000 1.359 56 F CB -0.392 38.623 39.000 0.024 0.000 1.097 56 F HN -0.158 nan 8.300 nan 0.000 0.577 57 D N 0.088 120.783 120.400 0.491 0.000 2.533 57 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 57 D C 1.358 177.776 176.300 0.196 0.000 1.137 57 D CA 1.770 56.012 54.000 0.404 0.000 0.867 57 D CB 0.608 41.573 40.800 0.275 0.000 1.170 57 D HN 0.415 nan 8.370 nan 0.000 0.474 58 G N 2.273 111.154 108.800 0.135 0.000 2.213 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 58 G C 0.401 175.318 174.900 0.028 0.000 0.992 58 G CA -0.294 44.843 45.100 0.061 0.000 0.632 58 G HN 0.505 nan 8.290 nan 0.000 0.511 59 Q N 0.721 120.530 119.800 0.015 0.000 2.454 59 Q HA 0.494 4.834 4.340 -0.000 0.000 0.247 59 Q C -0.252 175.734 176.000 -0.022 0.000 1.028 59 Q CA 0.786 56.572 55.803 -0.028 0.000 0.910 59 Q CB 0.904 29.579 28.738 -0.105 0.000 1.276 59 Q HN 0.250 nan 8.270 nan 0.000 0.489 60 T N 1.582 116.131 114.554 -0.009 0.000 3.064 60 T HA 0.455 4.805 4.350 -0.000 0.000 0.367 60 T C 0.151 174.806 174.700 -0.074 0.000 1.202 60 T CA -0.522 61.596 62.100 0.029 0.000 1.133 60 T CB 0.833 69.788 68.868 0.144 0.000 1.074 60 T HN 0.633 nan 8.240 nan 0.000 0.519 61 G N 1.360 110.074 108.800 -0.143 0.000 2.543 61 G HA2 0.615 4.575 3.960 -0.000 0.000 0.267 61 G HA3 0.615 4.575 3.960 -0.000 0.000 0.267 61 G C -0.656 174.149 174.900 -0.159 0.000 1.406 61 G CA -0.510 44.495 45.100 -0.160 0.000 1.048 61 G HN 0.478 nan 8.290 nan 0.000 0.548 62 T N 0.137 114.605 114.554 -0.143 0.000 2.840 62 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 62 T C -0.162 174.473 174.700 -0.110 0.000 0.991 62 T CA -0.266 61.761 62.100 -0.122 0.000 0.964 62 T CB 1.631 70.449 68.868 -0.084 0.000 0.954 62 T HN 0.320 nan 8.240 nan 0.000 0.438 63 V N 4.344 124.185 119.914 -0.121 0.000 2.493 63 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 63 V C 0.812 176.905 176.094 -0.002 0.000 1.016 63 V CA 0.482 62.745 62.300 -0.062 0.000 1.097 63 V CB 0.272 32.053 31.823 -0.071 0.000 0.947 63 V HN 0.840 nan 8.190 nan 0.000 0.479 64 E N 3.901 124.114 120.200 0.023 0.000 3.157 64 E HA 0.443 4.793 4.350 -0.000 0.000 0.203 64 E C 0.510 177.137 176.600 0.045 0.000 0.982 64 E CA 0.432 56.845 56.400 0.022 0.000 1.217 64 E CB 1.193 30.891 29.700 -0.003 0.000 1.123 64 E HN 0.969 nan 8.360 nan 0.000 0.457 65 G N 1.795 110.647 108.800 0.087 0.000 2.371 65 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.663 65 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.663 65 G C -1.162 173.797 174.900 0.098 0.000 1.311 65 G CA -0.687 44.461 45.100 0.080 0.000 0.985 65 G HN 0.126 nan 8.290 nan 0.000 0.566 66 K N -1.350 119.067 120.400 0.029 0.000 2.509 66 K HA 0.815 5.135 4.320 -0.000 0.000 0.266 66 K C -0.804 175.767 176.600 -0.047 0.000 0.987 66 K CA -1.064 55.196 56.287 -0.045 0.000 0.868 66 K CB 2.391 34.757 32.500 -0.223 0.000 1.421 66 K HN 0.662 nan 8.250 nan 0.000 0.444 67 Q N 0.780 120.544 119.800 -0.060 0.000 2.397 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 67 Q C -0.058 175.912 176.000 -0.050 0.000 1.002 67 Q CA 0.298 56.080 55.803 -0.034 0.000 0.716 67 Q CB 1.262 29.998 28.738 -0.004 0.000 1.258 67 Q HN 0.989 nan 8.270 nan 0.000 0.477 68 G N 3.300 112.068 108.800 -0.053 0.000 2.527 68 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.268 68 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.268 68 G C 0.199 175.041 174.900 -0.096 0.000 1.175 68 G CA 0.267 45.336 45.100 -0.052 0.000 0.962 68 G HN 0.694 nan 8.290 nan 0.000 0.560 69 D N 1.530 121.879 120.400 -0.085 0.000 2.323 69 D HA 0.358 4.998 4.640 -0.000 0.000 0.209 69 D C 1.713 177.894 176.300 -0.199 0.000 0.973 69 D CA 1.082 55.004 54.000 -0.130 0.000 0.874 69 D CB -0.196 40.569 40.800 -0.057 0.000 0.930 69 D HN 0.836 nan 8.370 nan 0.000 0.521 70 A N 0.174 122.930 122.820 -0.106 0.000 2.346 70 A HA 0.308 4.628 4.320 -0.000 0.000 0.252 70 A C -0.608 176.886 177.584 -0.150 0.000 1.089 70 A CA -0.028 51.988 52.037 -0.035 0.000 0.797 70 A CB 0.153 19.186 19.000 0.054 0.000 1.047 70 A HN 0.010 nan 8.150 nan 0.000 0.494 71 Y N 0.003 120.354 120.300 0.085 0.000 2.420 71 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 71 Y C 0.550 176.469 175.900 0.031 0.000 1.094 71 Y CA -0.314 57.823 58.100 0.061 0.000 1.126 71 Y CB 1.762 40.260 38.460 0.063 0.000 1.217 71 Y HN 0.504 nan 8.280 nan 0.000 0.462 72 K N 2.543 123.044 120.400 0.169 0.000 2.264 72 K HA 0.497 4.817 4.320 -0.000 0.000 0.277 72 K C -1.370 175.260 176.600 0.049 0.000 1.067 72 K CA -0.478 55.856 56.287 0.079 0.000 0.900 72 K CB 1.204 33.732 32.500 0.047 0.000 1.124 72 K HN 0.329 nan 8.250 nan 0.000 0.469 73 V N 3.195 123.104 119.914 -0.008 0.000 2.417 73 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 73 V C -0.451 175.571 176.094 -0.119 0.000 1.024 73 V CA -0.967 61.285 62.300 -0.081 0.000 0.861 73 V CB 1.716 33.454 31.823 -0.142 0.000 0.985 73 V HN 0.637 nan 8.190 nan 0.000 0.436 74 D N 4.748 125.080 120.400 -0.113 0.000 2.264 74 D HA 0.635 5.275 4.640 -0.000 0.000 0.250 74 D C -0.086 176.121 176.300 -0.155 0.000 1.113 74 D CA 0.191 54.118 54.000 -0.121 0.000 0.871 74 D CB 1.409 42.158 40.800 -0.084 0.000 1.167 74 D HN 0.608 nan 8.370 nan 0.000 0.447 75 I N -2.069 118.388 120.570 -0.189 0.000 3.174 75 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 75 I C -1.203 174.815 176.117 -0.165 0.000 1.155 75 I CA -1.192 59.988 61.300 -0.201 0.000 0.977 75 I CB 2.147 39.961 38.000 -0.310 0.000 1.248 75 I HN -0.049 nan 8.210 nan 0.000 0.453 76 V N 2.165 122.003 119.914 -0.127 0.000 2.325 76 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 76 V C -0.950 175.108 176.094 -0.060 0.000 1.016 76 V CA -0.144 62.105 62.300 -0.084 0.000 0.818 76 V CB 0.892 32.683 31.823 -0.054 0.000 1.019 76 V HN 0.740 nan 8.190 nan 0.000 0.434 77 D N 4.148 124.518 120.400 -0.050 0.000 2.352 77 D HA 0.484 5.124 4.640 -0.000 0.000 0.245 77 D C 1.133 177.453 176.300 0.032 0.000 1.224 77 D CA 1.732 55.752 54.000 0.033 0.000 0.879 77 D CB 0.956 41.826 40.800 0.116 0.000 1.057 77 D HN 0.748 nan 8.370 nan 0.000 0.491 78 G N 3.890 112.708 108.800 0.030 0.000 2.815 78 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.326 78 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.326 78 G C 0.978 175.882 174.900 0.005 0.000 1.191 78 G CA 0.462 45.574 45.100 0.019 0.000 0.965 78 G HN 0.913 nan 8.290 nan 0.000 0.564 79 G N 0.269 109.072 108.800 0.004 0.000 3.228 79 G HA2 0.484 4.444 3.960 -0.000 0.000 0.245 79 G HA3 0.484 4.444 3.960 -0.000 0.000 0.245 79 G C 0.455 175.350 174.900 -0.008 0.000 1.051 79 G CA 1.151 46.249 45.100 -0.003 0.000 0.809 79 G HN 0.743 nan 8.290 nan 0.000 0.531 80 K N 1.576 121.973 120.400 -0.005 0.000 2.183 80 K HA 0.365 4.685 4.320 -0.000 0.000 0.274 80 K C -0.359 176.223 176.600 -0.031 0.000 1.009 80 K CA -0.443 55.837 56.287 -0.011 0.000 0.888 80 K CB 0.911 33.412 32.500 0.001 0.000 1.078 80 K HN 0.051 nan 8.250 nan 0.000 0.459 81 E N 3.737 123.915 120.200 -0.037 0.000 2.316 81 E HA 0.122 4.472 4.350 -0.000 0.000 0.275 81 E C -0.813 175.745 176.600 -0.070 0.000 1.029 81 E CA 0.026 56.391 56.400 -0.058 0.000 0.871 81 E CB 1.157 30.829 29.700 -0.047 0.000 1.022 81 E HN 0.389 nan 8.360 nan 0.000 0.418 82 K N 1.542 121.871 120.400 -0.118 0.000 2.477 82 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 82 K C -0.922 175.582 176.600 -0.160 0.000 0.952 82 K CA -0.787 55.419 56.287 -0.136 0.000 0.826 82 K CB 2.293 34.673 32.500 -0.199 0.000 1.331 82 K HN 0.274 nan 8.250 nan 0.000 0.437 83 T N 1.991 116.477 114.554 -0.114 0.000 2.794 83 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 83 T C -0.198 174.446 174.700 -0.093 0.000 0.987 83 T CA -0.547 61.496 62.100 -0.095 0.000 0.993 83 T CB 0.455 69.297 68.868 -0.043 0.000 0.939 83 T HN 0.312 nan 8.240 nan 0.000 0.449 84 I N 4.005 124.509 120.570 -0.109 0.000 2.406 84 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 84 I C -0.373 175.763 176.117 0.032 0.000 0.999 84 I CA -1.074 60.193 61.300 -0.056 0.000 1.124 84 I CB 1.578 39.473 38.000 -0.175 0.000 1.289 84 I HN 0.348 nan 8.210 nan 0.000 0.441 85 I N 7.063 127.693 120.570 0.099 0.000 2.352 85 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 85 I C -0.059 176.176 176.117 0.196 0.000 1.036 85 I CA -0.202 61.172 61.300 0.124 0.000 1.336 85 I CB 1.106 39.170 38.000 0.107 0.000 1.407 85 I HN 0.255 nan 8.210 nan 0.000 0.497 86 V N 6.408 126.455 119.914 0.222 0.000 2.969 86 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 86 V C -0.103 176.194 176.094 0.338 0.000 1.192 86 V CA -0.430 62.060 62.300 0.316 0.000 0.962 86 V CB 2.596 34.650 31.823 0.385 0.000 1.045 86 V HN 0.923 nan 8.190 nan 0.000 0.428 87 T N 3.403 118.169 114.554 0.355 0.000 2.913 87 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 87 T C 1.413 176.313 174.700 0.333 0.000 1.008 87 T CA 0.180 62.472 62.100 0.321 0.000 1.067 87 T CB 1.616 70.613 68.868 0.214 0.000 0.996 87 T HN 1.601 nan 8.240 nan 0.000 0.513 88 A N 1.888 124.945 122.820 0.396 0.000 1.997 88 A HA -0.005 4.315 4.320 -0.000 0.000 0.221 88 A C 2.635 180.331 177.584 0.187 0.000 1.172 88 A CA 2.148 54.419 52.037 0.390 0.000 0.645 88 A CB -1.592 17.653 19.000 0.408 0.000 0.813 88 A HN 1.363 nan 8.150 nan 0.000 0.454 89 A N -1.317 121.515 122.820 0.019 0.000 2.032 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 89 A C 1.668 179.084 177.584 -0.281 0.000 1.165 89 A CA 1.650 53.569 52.037 -0.195 0.000 0.645 89 A CB -0.732 18.033 19.000 -0.393 0.000 0.807 89 A HN 0.708 nan 8.150 nan 0.000 0.453 90 H N -1.629 117.547 119.070 0.176 0.000 2.487 90 H HA 0.486 5.042 4.556 -0.000 0.000 0.290 90 H C -0.389 175.070 175.328 0.219 0.000 1.081 90 H CA -0.060 56.112 56.048 0.206 0.000 1.116 90 H CB -0.139 29.774 29.762 0.252 0.000 1.560 90 H HN 0.320 nan 8.280 nan 0.000 0.548 91 L N 0.974 122.314 121.223 0.195 0.000 2.333 91 L HA 0.583 4.923 4.340 -0.000 0.000 0.263 91 L C -0.103 176.824 176.870 0.095 0.000 1.014 91 L CA -1.005 53.867 54.840 0.053 0.000 0.820 91 L CB 2.174 44.116 42.059 -0.195 0.000 1.352 91 L HN -0.097 nan 8.230 nan 0.000 0.421 92 R N 1.468 121.971 120.500 0.006 0.000 2.548 92 R HA 0.418 4.758 4.340 -0.000 0.000 0.280 92 R C -1.018 175.251 176.300 -0.052 0.000 1.061 92 R CA -0.923 55.235 56.100 0.097 0.000 0.915 92 R CB 2.418 32.815 30.300 0.161 0.000 1.210 92 R HN 0.602 nan 8.270 nan 0.000 0.442 93 R N 1.390 121.941 120.500 0.085 0.000 2.590 93 R HA 0.002 4.342 4.340 -0.000 0.000 0.274 93 R C 0.277 176.462 176.300 -0.191 0.000 1.061 93 R CA 0.234 56.323 56.100 -0.018 0.000 1.081 93 R CB 0.760 31.138 30.300 0.130 0.000 0.984 93 R HN 0.484 nan 8.270 nan 0.000 0.448 94 Q N 2.732 122.319 119.800 -0.355 0.000 2.293 94 Q HA 0.071 4.411 4.340 -0.000 0.000 0.251 94 Q C -0.749 175.202 176.000 -0.081 0.000 0.930 94 Q CA -0.152 55.410 55.803 -0.402 0.000 0.893 94 Q CB 0.847 29.311 28.738 -0.457 0.000 1.215 94 Q HN 0.593 nan 8.270 nan 0.000 0.425 95 E N 0.000 120.226 120.200 0.043 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.429 56.400 0.048 0.000 0.976 95 E CB 0.000 29.712 29.700 0.019 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440