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 1q82_1_R 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.308 114.391 115.700 -0.003 0.000 2.478 2 S HA 0.286 4.756 4.470 -0.000 0.000 0.222 2 S C 0.703 175.301 174.600 -0.003 0.000 1.008 2 S CA 0.832 59.030 58.200 -0.003 0.000 0.928 2 S CB -0.214 62.984 63.200 -0.004 0.000 0.781 2 S HN 0.683 nan 8.310 nan 0.000 0.518 3 S N 0.492 116.190 115.700 -0.003 0.000 2.651 3 S HA 0.632 5.102 4.470 -0.000 0.000 0.279 3 S C -0.780 173.819 174.600 -0.000 0.000 1.148 3 S CA -0.904 57.294 58.200 -0.003 0.000 0.837 3 S CB 1.340 64.537 63.200 -0.005 0.000 1.138 3 S HN 0.118 nan 8.310 nan 0.000 0.478 4 N N -0.121 118.580 118.700 0.003 0.000 2.553 4 N HA 0.359 5.099 4.740 -0.000 0.000 0.298 4 N C 0.128 175.646 175.510 0.014 0.000 1.596 4 N CA -0.091 52.965 53.050 0.009 0.000 0.910 4 N CB 0.426 38.920 38.487 0.012 0.000 1.336 4 N HN 0.888 nan 8.380 nan 0.000 0.497 5 G N 0.108 108.909 108.800 0.001 0.000 2.562 5 G HA2 0.246 4.206 3.960 -0.000 0.000 0.275 5 G HA3 0.246 4.206 3.960 -0.000 0.000 0.275 5 G C -1.403 173.483 174.900 -0.023 0.000 1.196 5 G CA -1.014 44.081 45.100 -0.008 0.000 0.908 5 G HN 0.096 nan 8.290 nan 0.000 0.524 6 P HA -0.007 nan 4.420 nan 0.000 0.220 6 P C 1.402 178.555 177.300 -0.246 0.000 1.148 6 P CA 0.747 63.713 63.100 -0.224 0.000 0.803 6 P CB 0.173 31.688 31.700 -0.308 0.000 0.782 7 L N -1.023 120.112 121.223 -0.146 0.000 2.629 7 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 7 L C 1.091 177.918 176.870 -0.073 0.000 1.151 7 L CA -0.180 54.589 54.840 -0.118 0.000 0.924 7 L CB -0.546 41.456 42.059 -0.096 0.000 1.137 7 L HN 0.043 nan 8.230 nan 0.000 0.457 8 E N 1.917 122.084 120.200 -0.055 0.000 2.376 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 8 E C 0.816 177.399 176.600 -0.028 0.000 1.009 8 E CA 0.769 57.151 56.400 -0.031 0.000 0.902 8 E CB 0.932 30.622 29.700 -0.015 0.000 0.972 8 E HN 0.366 nan 8.360 nan 0.000 0.439 9 G N 4.041 112.827 108.800 -0.023 0.000 2.323 9 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 9 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 9 G C 0.570 175.456 174.900 -0.024 0.000 1.040 9 G CA 0.944 46.033 45.100 -0.019 0.000 0.942 9 G HN 0.691 nan 8.290 nan 0.000 0.506 10 T N -3.410 111.124 114.554 -0.034 0.000 3.132 10 T HA 0.338 4.688 4.350 -0.000 0.000 0.274 10 T C 1.726 176.406 174.700 -0.033 0.000 1.011 10 T CA 0.635 62.711 62.100 -0.040 0.000 0.899 10 T CB 0.395 69.223 68.868 -0.066 0.000 1.089 10 T HN 0.369 nan 8.240 nan 0.000 0.543 11 R N 1.544 122.028 120.500 -0.026 0.000 2.112 11 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 11 R C 2.310 178.600 176.300 -0.017 0.000 1.137 11 R CA 2.353 58.440 56.100 -0.021 0.000 0.944 11 R CB -1.162 29.128 30.300 -0.016 0.000 0.857 11 R HN 0.520 nan 8.270 nan 0.000 0.435 12 G N 1.583 110.376 108.800 -0.013 0.000 2.524 12 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.215 12 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.215 12 G C 1.304 176.200 174.900 -0.007 0.000 1.239 12 G CA 1.254 46.350 45.100 -0.008 0.000 0.798 12 G HN 0.543 nan 8.290 nan 0.000 0.557 13 K N 0.207 120.603 120.400 -0.006 0.000 2.286 13 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 13 K C 1.525 178.118 176.600 -0.012 0.000 1.045 13 K CA 1.167 57.453 56.287 -0.002 0.000 0.935 13 K CB -0.298 32.205 32.500 0.004 0.000 0.737 13 K HN 0.373 nan 8.250 nan 0.000 0.460 14 L N 0.739 121.946 121.223 -0.026 0.000 3.017 14 L HA 0.289 4.629 4.340 -0.000 0.000 0.255 14 L C -0.058 176.798 176.870 -0.024 0.000 1.247 14 L CA -0.477 54.341 54.840 -0.037 0.000 1.038 14 L CB 0.297 42.319 42.059 -0.062 0.000 1.380 14 L HN 0.147 nan 8.230 nan 0.000 0.548 15 K N 0.640 121.033 120.400 -0.013 0.000 2.375 15 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 15 K C -0.839 175.761 176.600 -0.001 0.000 0.942 15 K CA -0.602 55.680 56.287 -0.008 0.000 0.806 15 K CB 2.212 34.707 32.500 -0.009 0.000 1.227 15 K HN 0.015 nan 8.250 nan 0.000 0.430 16 N N 1.700 120.401 118.700 0.001 0.000 2.492 16 N HA 0.167 4.907 4.740 -0.000 0.000 0.289 16 N C -1.179 174.333 175.510 0.004 0.000 1.133 16 N CA -0.703 52.350 53.050 0.005 0.000 0.961 16 N CB 1.107 39.598 38.487 0.007 0.000 1.186 16 N HN 0.252 nan 8.380 nan 0.000 0.493 17 K N 2.085 122.488 120.400 0.005 0.000 2.368 17 K HA 0.122 4.442 4.320 -0.000 0.000 0.282 17 K C -1.700 174.902 176.600 0.004 0.000 1.035 17 K CA -1.531 54.758 56.287 0.004 0.000 0.973 17 K CB 0.752 33.255 32.500 0.005 0.000 0.957 17 K HN 0.286 nan 8.250 nan 0.000 0.474 18 P HA -0.303 nan 4.420 nan 0.000 0.226 18 P C 0.392 177.694 177.300 0.003 0.000 1.154 18 P CA 1.687 64.788 63.100 0.002 0.000 0.901 18 P CB 0.199 31.900 31.700 0.001 0.000 0.788 19 R N -1.186 119.316 120.500 0.003 0.000 2.193 19 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 19 R C 1.140 177.443 176.300 0.005 0.000 1.055 19 R CA 0.978 57.080 56.100 0.004 0.000 0.995 19 R CB -0.315 29.988 30.300 0.004 0.000 0.893 19 R HN 0.306 nan 8.270 nan 0.000 0.459 20 D N 0.542 120.945 120.400 0.006 0.000 2.328 20 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 20 D C 0.489 176.793 176.300 0.007 0.000 1.066 20 D CA 0.076 54.081 54.000 0.008 0.000 0.861 20 D CB 0.191 40.997 40.800 0.011 0.000 0.912 20 D HN 0.052 nan 8.370 nan 0.000 0.521 21 R N 1.286 121.790 120.500 0.005 0.000 2.734 21 R HA 0.269 4.609 4.340 -0.000 0.000 0.266 21 R C 0.520 176.823 176.300 0.004 0.000 1.044 21 R CA 0.926 57.029 56.100 0.004 0.000 1.128 21 R CB 0.298 30.600 30.300 0.003 0.000 1.010 21 R HN 0.202 nan 8.270 nan 0.000 0.461 22 G N 1.316 110.118 108.800 0.004 0.000 2.712 22 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 22 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 22 G C -0.680 174.222 174.900 0.003 0.000 1.321 22 G CA -0.347 44.755 45.100 0.003 0.000 0.813 22 G HN 0.691 nan 8.290 nan 0.000 0.599 23 T N 2.014 116.569 114.554 0.002 0.000 2.777 23 T HA 0.314 4.664 4.350 -0.000 0.000 0.273 23 T C 1.232 175.933 174.700 0.001 0.000 1.016 23 T CA 1.073 63.173 62.100 0.001 0.000 1.156 23 T CB 0.111 68.979 68.868 0.001 0.000 1.019 23 T HN 1.040 nan 8.240 nan 0.000 0.503 24 S N 4.511 120.210 115.700 -0.002 0.000 2.632 24 S HA 0.362 4.832 4.470 -0.000 0.000 0.267 24 S C -1.938 172.660 174.600 -0.004 0.000 1.276 24 S CA -1.208 56.991 58.200 -0.002 0.000 0.998 24 S CB 0.245 63.441 63.200 -0.007 0.000 0.953 24 S HN 0.510 nan 8.310 nan 0.000 0.547 25 P HA 0.216 nan 4.420 nan 0.000 0.268 25 P C -2.023 175.274 177.300 -0.004 0.000 1.205 25 P CA -0.955 62.144 63.100 -0.001 0.000 0.771 25 P CB 0.039 31.740 31.700 0.002 0.000 0.858 26 P HA -0.074 nan 4.420 nan 0.000 0.231 26 P C 1.442 178.739 177.300 -0.004 0.000 1.168 26 P CA 0.512 63.609 63.100 -0.005 0.000 0.779 26 P CB 0.206 31.904 31.700 -0.004 0.000 0.844 27 Q N 1.663 121.460 119.800 -0.005 0.000 2.045 27 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 27 Q C 2.212 178.207 176.000 -0.009 0.000 0.991 27 Q CA 2.040 57.837 55.803 -0.009 0.000 0.851 27 Q CB -0.526 28.207 28.738 -0.008 0.000 0.911 27 Q HN 0.245 nan 8.270 nan 0.000 0.418 28 R N -0.927 119.574 120.500 0.002 0.000 2.276 28 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 28 R C 1.657 177.975 176.300 0.030 0.000 1.017 28 R CA 0.891 57.001 56.100 0.017 0.000 1.010 28 R CB -0.203 30.118 30.300 0.035 0.000 0.900 28 R HN 0.206 nan 8.270 nan 0.000 0.469 29 A N 0.993 123.821 122.820 0.013 0.000 2.169 29 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 29 A C 1.716 179.326 177.584 0.043 0.000 1.153 29 A CA 0.370 52.417 52.037 0.018 0.000 0.756 29 A CB 0.360 19.356 19.000 -0.007 0.000 0.813 29 A HN 0.175 nan 8.150 nan 0.000 0.471 30 V N -0.295 119.632 119.914 0.022 0.000 3.605 30 V HA 0.063 4.183 4.120 -0.000 0.000 0.284 30 V C 0.669 176.758 176.094 -0.008 0.000 1.386 30 V CA 0.142 62.453 62.300 0.018 0.000 1.053 30 V CB -0.300 31.523 31.823 -0.001 0.000 0.857 30 V HN 0.528 nan 8.190 nan 0.000 0.436 31 E N 2.150 122.317 120.200 -0.054 0.000 2.534 31 E HA -0.083 4.266 4.350 -0.000 0.000 0.264 31 E C -0.015 176.412 176.600 -0.287 0.000 0.981 31 E CA 0.713 56.976 56.400 -0.229 0.000 0.948 31 E CB 0.300 29.801 29.700 -0.333 0.000 0.934 31 E HN 0.350 nan 8.360 nan 0.000 0.459 32 E N 3.218 123.188 120.200 -0.383 0.000 2.171 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.271 32 E C -0.796 175.554 176.600 -0.416 0.000 0.916 32 E CA -0.482 55.817 56.400 -0.169 0.000 0.774 32 E CB 0.846 30.522 29.700 -0.041 0.000 1.128 32 E HN 0.342 nan 8.360 nan 0.000 0.403 33 F N 0.725 120.745 119.950 0.117 0.000 2.556 33 F HA 0.360 4.887 4.527 -0.000 0.000 0.327 33 F C 0.738 176.589 175.800 0.086 0.000 1.059 33 F CA -0.866 57.096 58.000 -0.064 0.000 0.953 33 F CB 1.469 40.227 39.000 -0.402 0.000 1.227 33 F HN 0.126 nan 8.300 nan 0.000 0.478 34 D N 0.034 120.572 120.400 0.230 0.000 2.272 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 34 D C -1.197 175.178 176.300 0.125 0.000 0.990 34 D CA -0.489 53.608 54.000 0.161 0.000 0.931 34 D CB 1.435 42.291 40.800 0.094 0.000 1.195 34 D HN 0.366 nan 8.370 nan 0.000 0.477 35 D N -0.060 120.403 120.400 0.105 0.000 2.487 35 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 35 D C 1.461 177.781 176.300 0.033 0.000 1.154 35 D CA 0.822 54.863 54.000 0.067 0.000 0.876 35 D CB 0.795 41.628 40.800 0.055 0.000 1.161 35 D HN 0.691 nan 8.370 nan 0.000 0.478 36 G N 2.413 111.218 108.800 0.007 0.000 2.307 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.210 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.210 36 G C 0.300 175.182 174.900 -0.029 0.000 1.005 36 G CA -0.408 44.685 45.100 -0.011 0.000 0.634 36 G HN 0.515 nan 8.290 nan 0.000 0.496 37 E N 1.261 121.448 120.200 -0.021 0.000 2.418 37 E HA 0.334 4.684 4.350 -0.000 0.000 0.261 37 E C -0.045 176.482 176.600 -0.122 0.000 1.070 37 E CA 0.156 56.530 56.400 -0.044 0.000 0.931 37 E CB 0.461 30.171 29.700 0.016 0.000 0.954 37 E HN 0.054 nan 8.360 nan 0.000 0.439 38 K N 1.815 122.130 120.400 -0.142 0.000 2.211 38 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 38 K C -0.540 175.867 176.600 -0.321 0.000 1.024 38 K CA -0.459 55.701 56.287 -0.211 0.000 0.887 38 K CB 1.310 33.700 32.500 -0.183 0.000 1.084 38 K HN 0.373 nan 8.250 nan 0.000 0.463 39 V N -0.182 119.501 119.914 -0.386 0.000 2.789 39 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 39 V C -0.639 175.241 176.094 -0.357 0.000 1.073 39 V CA -1.088 60.935 62.300 -0.461 0.000 0.921 39 V CB 1.488 32.929 31.823 -0.637 0.000 1.009 39 V HN 0.748 nan 8.190 nan 0.000 0.426 40 H N 3.612 122.602 119.070 -0.134 0.000 2.527 40 H HA 0.642 5.198 4.556 0.000 0.000 0.321 40 H C -0.802 174.496 175.328 -0.051 0.000 1.087 40 H CA -0.451 55.553 56.048 -0.074 0.000 1.337 40 H CB 1.601 31.350 29.762 -0.020 0.000 1.440 40 H HN 0.531 nan 8.280 nan 0.000 0.490 41 L N 3.916 125.180 121.223 0.068 0.000 2.265 41 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 41 L C -0.181 176.867 176.870 0.296 0.000 1.058 41 L CA -0.144 54.738 54.840 0.070 0.000 0.809 41 L CB 0.664 42.485 42.059 -0.397 0.000 1.179 41 L HN 0.519 nan 8.230 nan 0.000 0.429 42 K N 4.122 124.793 120.400 0.451 0.000 2.619 42 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 42 K C -1.050 175.741 176.600 0.319 0.000 0.987 42 K CA -0.290 56.218 56.287 0.368 0.000 0.844 42 K CB 0.785 33.407 32.500 0.203 0.000 1.237 42 K HN 0.417 nan 8.250 nan 0.000 0.447 43 I N 2.708 123.347 120.570 0.114 0.000 2.710 43 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 43 I C 0.313 176.530 176.117 0.167 0.000 1.181 43 I CA 0.316 61.559 61.300 -0.094 0.000 1.430 43 I CB 0.517 38.261 38.000 -0.427 0.000 1.367 43 I HN 0.620 nan 8.210 nan 0.000 0.577 44 D N 8.688 129.336 120.400 0.414 0.000 2.359 44 D HA 0.200 4.840 4.640 -0.000 0.000 0.230 44 D C -1.743 174.630 176.300 0.121 0.000 1.118 44 D CA -2.107 52.004 54.000 0.185 0.000 0.844 44 D CB 1.803 42.654 40.800 0.084 0.000 1.059 44 D HN 0.170 nan 8.370 nan 0.000 0.493 45 P HA -0.110 nan 4.420 nan 0.000 0.218 45 P C 1.069 178.386 177.300 0.028 0.000 1.146 45 P CA 0.927 64.040 63.100 0.023 0.000 0.813 45 P CB 0.384 32.090 31.700 0.010 0.000 0.778 46 S N -1.438 114.282 115.700 0.033 0.000 2.461 46 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 46 S C 0.875 175.491 174.600 0.028 0.000 1.005 46 S CA 0.469 58.683 58.200 0.022 0.000 0.942 46 S CB -0.267 62.941 63.200 0.013 0.000 0.776 46 S HN -0.055 nan 8.310 nan 0.000 0.514 47 V N 3.527 123.474 119.914 0.055 0.000 2.318 47 V HA 0.210 4.329 4.120 -0.000 0.000 0.271 47 V C -1.771 174.401 176.094 0.130 0.000 1.030 47 V CA -1.616 60.719 62.300 0.059 0.000 0.844 47 V CB 1.059 32.856 31.823 -0.044 0.000 1.015 47 V HN 0.116 nan 8.190 nan 0.000 0.460 48 P HA -0.079 nan 4.420 nan 0.000 0.214 48 P C 0.492 177.832 177.300 0.067 0.000 1.163 48 P CA 1.150 64.279 63.100 0.048 0.000 0.883 48 P CB 0.197 31.913 31.700 0.026 0.000 0.788 49 N N -1.270 117.486 118.700 0.094 0.000 2.364 49 N HA 0.204 4.944 4.740 -0.000 0.000 0.264 49 N C 1.375 177.010 175.510 0.207 0.000 1.263 49 N CA 0.742 53.854 53.050 0.104 0.000 0.959 49 N CB -0.527 38.005 38.487 0.075 0.000 1.204 49 N HN 0.144 nan 8.380 nan 0.000 0.550 50 G N -0.290 108.604 108.800 0.157 0.000 2.200 50 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 50 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 50 G C 0.297 175.295 174.900 0.164 0.000 0.993 50 G CA 0.524 45.755 45.100 0.220 0.000 0.701 50 G HN 0.538 nan 8.290 nan 0.000 0.524 51 R N -0.768 119.680 120.500 -0.087 0.000 2.726 51 R HA 0.578 4.917 4.340 -0.000 0.000 0.272 51 R C 0.579 176.761 176.300 -0.196 0.000 1.097 51 R CA 0.549 56.363 56.100 -0.478 0.000 1.198 51 R CB 0.193 30.197 30.300 -0.493 0.000 1.114 51 R HN 0.482 nan 8.270 nan 0.000 0.550 52 F N -2.664 117.250 119.950 -0.060 0.000 2.664 52 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 52 F C 0.003 175.874 175.800 0.119 0.000 1.090 52 F CA -1.495 56.561 58.000 0.093 0.000 0.978 52 F CB 0.301 39.393 39.000 0.154 0.000 1.378 52 F HN 0.290 nan 8.300 nan 0.000 0.495 53 H N 2.680 122.017 119.070 0.445 0.000 3.046 53 H HA 0.163 4.719 4.556 -0.000 0.000 0.303 53 H C -1.902 173.477 175.328 0.084 0.000 1.002 53 H CA -1.471 54.661 56.048 0.140 0.000 1.460 53 H CB 1.326 31.095 29.762 0.012 0.000 1.493 53 H HN 0.318 nan 8.280 nan 0.000 0.559 54 P HA -0.213 nan 4.420 nan 0.000 0.219 54 P C 1.321 178.679 177.300 0.097 0.000 1.147 54 P CA 1.488 64.595 63.100 0.012 0.000 0.821 54 P CB 0.072 31.689 31.700 -0.138 0.000 0.771 55 R N -2.139 118.411 120.500 0.084 0.000 2.189 55 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 55 R C 1.243 177.397 176.300 -0.244 0.000 1.092 55 R CA 0.922 56.900 56.100 -0.203 0.000 0.989 55 R CB -0.415 29.568 30.300 -0.528 0.000 0.876 55 R HN 0.265 nan 8.270 nan 0.000 0.457 56 F N 0.238 120.311 119.950 0.206 0.000 2.765 56 F HA 0.134 4.661 4.527 0.000 0.000 0.302 56 F C 0.448 176.271 175.800 0.039 0.000 1.111 56 F CA -0.949 57.069 58.000 0.030 0.000 1.359 56 F CB -0.367 38.541 39.000 -0.153 0.000 1.097 56 F HN -0.219 nan 8.300 nan 0.000 0.577 57 D N 0.162 120.795 120.400 0.389 0.000 2.533 57 D HA 0.321 4.961 4.640 -0.000 0.000 0.236 57 D C 1.367 177.770 176.300 0.172 0.000 1.137 57 D CA 1.858 56.071 54.000 0.355 0.000 0.867 57 D CB 0.584 41.540 40.800 0.260 0.000 1.170 57 D HN 0.415 nan 8.370 nan 0.000 0.474 58 G N 2.376 111.256 108.800 0.134 0.000 2.258 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 58 G C 0.469 175.403 174.900 0.057 0.000 1.006 58 G CA -0.147 44.996 45.100 0.072 0.000 0.620 58 G HN 0.533 nan 8.290 nan 0.000 0.511 59 Q N 0.753 120.578 119.800 0.042 0.000 2.474 59 Q HA 0.483 4.823 4.340 -0.000 0.000 0.256 59 Q C -0.264 175.740 176.000 0.006 0.000 1.048 59 Q CA 0.957 56.764 55.803 0.005 0.000 0.922 59 Q CB 0.727 29.431 28.738 -0.055 0.000 1.288 59 Q HN 0.302 nan 8.270 nan 0.000 0.484 60 T N 1.160 115.710 114.554 -0.007 0.000 2.930 60 T HA 0.548 4.898 4.350 -0.000 0.000 0.313 60 T C -0.108 174.530 174.700 -0.103 0.000 1.019 60 T CA -0.520 61.568 62.100 -0.020 0.000 1.004 60 T CB 1.239 70.149 68.868 0.069 0.000 0.987 60 T HN 0.654 nan 8.240 nan 0.000 0.456 61 G N 1.462 110.165 108.800 -0.161 0.000 2.971 61 G HA2 0.722 4.682 3.960 -0.000 0.000 0.235 61 G HA3 0.722 4.682 3.960 -0.000 0.000 0.235 61 G C -0.911 173.886 174.900 -0.173 0.000 1.351 61 G CA -0.624 44.377 45.100 -0.165 0.000 1.039 61 G HN 0.537 nan 8.290 nan 0.000 0.563 62 T N 0.275 114.738 114.554 -0.150 0.000 2.841 62 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 62 T C -0.263 174.366 174.700 -0.117 0.000 0.991 62 T CA -0.238 61.784 62.100 -0.130 0.000 0.966 62 T CB 1.711 70.525 68.868 -0.090 0.000 0.962 62 T HN 0.324 nan 8.240 nan 0.000 0.438 63 V N 4.386 124.224 119.914 -0.126 0.000 2.485 63 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 63 V C 0.485 176.579 176.094 0.001 0.000 1.022 63 V CA 0.289 62.547 62.300 -0.070 0.000 1.067 63 V CB 0.205 31.979 31.823 -0.083 0.000 0.967 63 V HN 0.789 nan 8.190 nan 0.000 0.479 64 E N 4.511 124.725 120.200 0.025 0.000 3.568 64 E HA 0.485 4.835 4.350 -0.000 0.000 0.213 64 E C 0.492 177.123 176.600 0.052 0.000 1.197 64 E CA 0.346 56.762 56.400 0.028 0.000 1.126 64 E CB 1.231 30.930 29.700 -0.002 0.000 1.285 64 E HN 0.981 nan 8.360 nan 0.000 0.418 65 G N 2.197 111.050 108.800 0.088 0.000 2.710 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.668 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.668 65 G C -0.503 174.453 174.900 0.093 0.000 1.320 65 G CA -0.360 44.785 45.100 0.075 0.000 0.860 65 G HN 0.345 nan 8.290 nan 0.000 0.538 66 K N -1.407 119.005 120.400 0.019 0.000 2.399 66 K HA 0.832 5.152 4.320 -0.000 0.000 0.260 66 K C -0.613 175.961 176.600 -0.043 0.000 1.049 66 K CA -1.067 55.193 56.287 -0.045 0.000 0.890 66 K CB 1.967 34.310 32.500 -0.262 0.000 1.430 66 K HN 0.715 nan 8.250 nan 0.000 0.459 67 Q N 0.281 120.050 119.800 -0.052 0.000 2.589 67 Q HA 0.377 4.717 4.340 -0.000 0.000 0.245 67 Q C -0.259 175.719 176.000 -0.037 0.000 0.931 67 Q CA 0.303 56.090 55.803 -0.027 0.000 0.730 67 Q CB 1.159 29.898 28.738 0.002 0.000 1.315 67 Q HN 0.988 nan 8.270 nan 0.000 0.469 68 G N 3.004 111.776 108.800 -0.047 0.000 2.512 68 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 68 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 68 G C 0.146 174.996 174.900 -0.083 0.000 1.199 68 G CA 0.202 45.276 45.100 -0.044 0.000 0.941 68 G HN 0.645 nan 8.290 nan 0.000 0.569 69 D N 1.456 121.814 120.400 -0.069 0.000 2.289 69 D HA 0.346 4.986 4.640 -0.000 0.000 0.207 69 D C 1.774 177.983 176.300 -0.151 0.000 0.966 69 D CA 1.160 55.096 54.000 -0.106 0.000 0.868 69 D CB -0.338 40.436 40.800 -0.042 0.000 0.943 69 D HN 0.885 nan 8.370 nan 0.000 0.514 70 A N 0.213 122.998 122.820 -0.058 0.000 2.406 70 A HA 0.243 4.563 4.320 -0.000 0.000 0.243 70 A C -0.521 177.036 177.584 -0.046 0.000 1.082 70 A CA 0.054 52.105 52.037 0.023 0.000 0.786 70 A CB 0.061 19.108 19.000 0.080 0.000 1.029 70 A HN 0.011 nan 8.150 nan 0.000 0.495 71 Y N 0.037 120.390 120.300 0.088 0.000 2.453 71 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 71 Y C 0.611 176.530 175.900 0.032 0.000 1.186 71 Y CA -0.232 57.906 58.100 0.062 0.000 1.200 71 Y CB 1.657 40.154 38.460 0.063 0.000 1.247 71 Y HN 0.509 nan 8.280 nan 0.000 0.482 72 K N 2.216 122.732 120.400 0.192 0.000 2.334 72 K HA 0.505 4.825 4.320 -0.000 0.000 0.265 72 K C -1.501 175.125 176.600 0.044 0.000 1.039 72 K CA -0.463 55.874 56.287 0.083 0.000 0.920 72 K CB 1.246 33.776 32.500 0.050 0.000 1.160 72 K HN 0.321 nan 8.250 nan 0.000 0.451 73 V N 2.955 122.857 119.914 -0.019 0.000 2.459 73 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 73 V C -0.231 175.788 176.094 -0.126 0.000 1.029 73 V CA -0.967 61.277 62.300 -0.092 0.000 0.874 73 V CB 1.731 33.460 31.823 -0.157 0.000 0.985 73 V HN 0.634 nan 8.190 nan 0.000 0.438 74 D N 4.665 124.994 120.400 -0.119 0.000 2.225 74 D HA 0.638 5.278 4.640 -0.000 0.000 0.248 74 D C -0.107 176.098 176.300 -0.158 0.000 1.096 74 D CA 0.140 54.063 54.000 -0.128 0.000 0.863 74 D CB 2.114 42.859 40.800 -0.091 0.000 1.156 74 D HN 0.583 nan 8.370 nan 0.000 0.450 75 I N -2.417 118.037 120.570 -0.193 0.000 3.343 75 I HA 0.633 4.803 4.170 -0.000 0.000 0.315 75 I C -1.063 174.958 176.117 -0.160 0.000 1.153 75 I CA -1.130 60.053 61.300 -0.194 0.000 0.952 75 I CB 2.130 39.961 38.000 -0.282 0.000 1.287 75 I HN -0.045 nan 8.210 nan 0.000 0.472 76 V N 2.053 121.895 119.914 -0.120 0.000 2.340 76 V HA 0.269 4.389 4.120 -0.000 0.000 0.277 76 V C -0.965 175.102 176.094 -0.046 0.000 1.017 76 V CA -0.205 62.047 62.300 -0.079 0.000 0.820 76 V CB 0.882 32.674 31.823 -0.053 0.000 1.028 76 V HN 0.724 nan 8.190 nan 0.000 0.436 77 D N 3.957 124.334 120.400 -0.039 0.000 2.344 77 D HA 0.430 5.070 4.640 -0.000 0.000 0.253 77 D C 1.154 177.472 176.300 0.031 0.000 1.255 77 D CA 1.890 55.915 54.000 0.043 0.000 0.894 77 D CB 1.013 41.881 40.800 0.114 0.000 1.067 77 D HN 0.756 nan 8.370 nan 0.000 0.492 78 G N 4.001 112.819 108.800 0.029 0.000 2.846 78 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.317 78 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.317 78 G C 0.928 175.830 174.900 0.004 0.000 1.210 78 G CA 0.485 45.596 45.100 0.017 0.000 0.972 78 G HN 0.860 nan 8.290 nan 0.000 0.567 79 G N 0.323 109.123 108.800 0.001 0.000 3.274 79 G HA2 0.487 4.447 3.960 -0.000 0.000 0.250 79 G HA3 0.487 4.447 3.960 -0.000 0.000 0.250 79 G C 0.425 175.319 174.900 -0.011 0.000 1.024 79 G CA 1.088 46.185 45.100 -0.006 0.000 0.840 79 G HN 0.681 nan 8.290 nan 0.000 0.522 80 K N 1.254 121.648 120.400 -0.010 0.000 2.156 80 K HA 0.349 4.669 4.320 -0.000 0.000 0.271 80 K C -0.638 175.940 176.600 -0.037 0.000 0.995 80 K CA -0.461 55.816 56.287 -0.017 0.000 0.890 80 K CB 1.200 33.696 32.500 -0.007 0.000 1.073 80 K HN 0.062 nan 8.250 nan 0.000 0.454 81 E N 3.312 123.486 120.200 -0.044 0.000 2.259 81 E HA 0.114 4.464 4.350 -0.000 0.000 0.281 81 E C -1.056 175.494 176.600 -0.082 0.000 1.037 81 E CA -0.013 56.348 56.400 -0.064 0.000 0.854 81 E CB 0.851 30.521 29.700 -0.050 0.000 1.051 81 E HN 0.339 nan 8.360 nan 0.000 0.409 82 K N 1.881 122.202 120.400 -0.131 0.000 2.477 82 K HA 0.409 4.729 4.320 -0.000 0.000 0.255 82 K C -1.183 175.305 176.600 -0.186 0.000 0.952 82 K CA -0.811 55.375 56.287 -0.168 0.000 0.826 82 K CB 2.354 34.694 32.500 -0.266 0.000 1.331 82 K HN 0.312 nan 8.250 nan 0.000 0.437 83 T N 2.150 116.613 114.554 -0.152 0.000 2.779 83 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 83 T C -0.338 174.281 174.700 -0.135 0.000 0.987 83 T CA -0.557 61.467 62.100 -0.126 0.000 0.966 83 T CB 0.461 69.290 68.868 -0.066 0.000 0.933 83 T HN 0.315 nan 8.240 nan 0.000 0.442 84 I N 4.216 124.698 120.570 -0.145 0.000 2.382 84 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 84 I C -0.294 175.826 176.117 0.007 0.000 1.002 84 I CA -1.024 60.214 61.300 -0.103 0.000 1.135 84 I CB 1.536 39.398 38.000 -0.231 0.000 1.288 84 I HN 0.384 nan 8.210 nan 0.000 0.448 85 I N 7.338 127.952 120.570 0.072 0.000 2.347 85 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 85 I C 0.019 176.247 176.117 0.185 0.000 1.090 85 I CA 0.086 61.453 61.300 0.112 0.000 1.314 85 I CB 0.614 38.672 38.000 0.097 0.000 1.423 85 I HN 0.251 nan 8.210 nan 0.000 0.503 86 V N 6.785 126.830 119.914 0.218 0.000 2.888 86 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 86 V C 0.200 176.498 176.094 0.340 0.000 1.114 86 V CA -0.399 62.089 62.300 0.314 0.000 0.940 86 V CB 2.581 34.642 31.823 0.396 0.000 1.021 86 V HN 0.893 nan 8.190 nan 0.000 0.426 87 T N 3.445 118.216 114.554 0.361 0.000 2.816 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 87 T C 1.398 176.309 174.700 0.352 0.000 0.993 87 T CA 0.236 62.539 62.100 0.337 0.000 0.994 87 T CB 1.500 70.506 68.868 0.229 0.000 1.025 87 T HN 1.446 nan 8.240 nan 0.000 0.529 88 A N 1.477 124.529 122.820 0.386 0.000 1.892 88 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 88 A C 2.734 180.432 177.584 0.190 0.000 1.188 88 A CA 2.336 54.601 52.037 0.380 0.000 0.631 88 A CB -1.737 17.484 19.000 0.369 0.000 0.822 88 A HN 1.502 nan 8.150 nan 0.000 0.447 89 A N -1.221 121.615 122.820 0.027 0.000 2.067 89 A HA -0.272 4.048 4.320 -0.000 0.000 0.224 89 A C 1.642 179.060 177.584 -0.277 0.000 1.172 89 A CA 1.999 53.919 52.037 -0.197 0.000 0.662 89 A CB -0.888 17.864 19.000 -0.414 0.000 0.814 89 A HN 0.746 nan 8.150 nan 0.000 0.468 90 H N -2.108 117.056 119.070 0.157 0.000 2.528 90 H HA 0.489 5.045 4.556 -0.000 0.000 0.282 90 H C -0.474 174.977 175.328 0.205 0.000 1.097 90 H CA -0.127 56.026 56.048 0.176 0.000 1.121 90 H CB -0.040 29.836 29.762 0.189 0.000 1.590 90 H HN 0.334 nan 8.280 nan 0.000 0.553 91 L N 1.350 122.700 121.223 0.211 0.000 2.370 91 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 91 L C -0.144 176.796 176.870 0.117 0.000 1.002 91 L CA -0.978 53.903 54.840 0.068 0.000 0.818 91 L CB 2.232 44.169 42.059 -0.204 0.000 1.325 91 L HN -0.090 nan 8.230 nan 0.000 0.418 92 R N 1.581 122.117 120.500 0.060 0.000 2.795 92 R HA 0.503 4.843 4.340 -0.000 0.000 0.275 92 R C -0.892 175.450 176.300 0.069 0.000 0.981 92 R CA -0.980 55.216 56.100 0.159 0.000 0.917 92 R CB 2.215 32.637 30.300 0.203 0.000 1.202 92 R HN 0.557 nan 8.270 nan 0.000 0.469 93 R N 1.616 122.223 120.500 0.179 0.000 2.347 93 R HA 0.057 4.397 4.340 -0.000 0.000 0.304 93 R C 0.325 176.618 176.300 -0.012 0.000 1.072 93 R CA -0.086 56.071 56.100 0.095 0.000 0.980 93 R CB 0.901 31.306 30.300 0.175 0.000 0.986 93 R HN 0.493 nan 8.270 nan 0.000 0.448 94 Q N 2.846 122.517 119.800 -0.215 0.000 2.373 94 Q HA -0.008 4.332 4.340 -0.000 0.000 0.255 94 Q C -0.595 175.396 176.000 -0.014 0.000 0.980 94 Q CA 0.069 55.727 55.803 -0.242 0.000 0.882 94 Q CB 0.667 29.155 28.738 -0.417 0.000 1.249 94 Q HN 0.522 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.248 120.200 0.079 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.436 56.400 0.060 0.000 0.976 95 E CB 0.000 29.716 29.700 0.027 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440