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 1hrp_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQDcPEcTLQ ENPFFSQPGA PILQcMGccF SRAYPTPLRS KKTMLVQKNV DATA SEQUENCE TSESTccVAK SYNRVTVMGG FKVENHTAcH cSTcYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.708 174.700 0.013 0.000 1.109 4 T CA 0.000 62.108 62.100 0.013 0.000 1.349 4 T CB 0.000 68.876 68.868 0.013 0.000 0.612 5 Q N 1.837 121.646 119.800 0.014 0.000 2.301 5 Q HA 0.840 5.180 4.340 -0.002 0.000 0.267 5 Q C -0.720 175.290 176.000 0.017 0.000 1.035 5 Q CA -0.896 54.916 55.803 0.014 0.000 0.856 5 Q CB 1.566 30.310 28.738 0.010 0.000 1.337 5 Q HN 0.843 nan 8.270 nan 0.000 0.450 6 D N -0.600 119.809 120.400 0.016 0.000 2.332 6 D HA 0.655 5.294 4.640 -0.002 0.000 0.252 6 D C -1.141 175.169 176.300 0.017 0.000 1.050 6 D CA -0.497 53.514 54.000 0.019 0.000 0.970 6 D CB 1.741 42.551 40.800 0.017 0.000 1.141 6 D HN 0.660 nan 8.370 nan 0.000 0.485 7 c N 1.586 120.198 118.600 0.021 0.000 2.626 7 c HA 0.538 5.108 4.570 -0.002 0.000 0.310 7 c C -2.377 171.724 174.090 0.020 0.000 1.191 7 c CA -1.375 54.964 56.329 0.018 0.000 1.517 7 c CB 1.328 43.850 42.510 0.021 0.000 2.102 7 c HN 0.489 nan 8.230 nan 0.000 0.479 8 P HA 0.167 nan 4.420 nan 0.000 0.268 8 P C -0.500 176.813 177.300 0.021 0.000 1.204 8 P CA 0.234 63.345 63.100 0.018 0.000 0.768 8 P CB 0.420 32.129 31.700 0.015 0.000 0.842 9 E N 2.175 122.389 120.200 0.024 0.000 2.437 9 E HA -0.048 4.301 4.350 -0.002 0.000 0.263 9 E C -0.490 176.126 176.600 0.028 0.000 1.030 9 E CA -0.430 55.987 56.400 0.027 0.000 0.934 9 E CB 0.393 30.109 29.700 0.026 0.000 0.943 9 E HN 0.469 nan 8.360 nan 0.000 0.444 10 c N 5.903 124.521 118.600 0.030 0.000 2.492 10 c HA 0.359 4.928 4.570 -0.002 0.000 0.362 10 c C -0.061 174.052 174.090 0.039 0.000 1.207 10 c CA 0.072 56.420 56.329 0.031 0.000 1.626 10 c CB -2.053 40.474 42.510 0.028 0.000 2.239 10 c HN 0.654 nan 8.230 nan 0.000 0.547 11 T N 4.817 119.395 114.554 0.040 0.000 2.669 11 T HA 0.565 4.914 4.350 -0.002 0.000 0.283 11 T C -0.894 173.839 174.700 0.055 0.000 1.019 11 T CA -0.846 61.281 62.100 0.045 0.000 1.039 11 T CB 0.708 69.599 68.868 0.038 0.000 1.374 11 T HN 0.327 nan 8.240 nan 0.000 0.523 12 L N 2.062 123.319 121.223 0.057 0.000 2.260 12 L HA 0.460 4.799 4.340 -0.002 0.000 0.289 12 L C 0.470 177.375 176.870 0.058 0.000 1.057 12 L CA -0.238 54.645 54.840 0.071 0.000 0.811 12 L CB 0.537 42.639 42.059 0.072 0.000 1.184 12 L HN 0.433 nan 8.230 nan 0.000 0.429 13 Q N 1.825 121.662 119.800 0.061 0.000 2.207 13 Q HA 0.441 4.780 4.340 -0.002 0.000 0.237 13 Q C -0.629 175.402 176.000 0.051 0.000 0.998 13 Q CA -0.601 55.231 55.803 0.049 0.000 0.951 13 Q CB 1.577 30.342 28.738 0.044 0.000 1.213 13 Q HN 0.513 nan 8.270 nan 0.000 0.499 14 E N 1.515 121.742 120.200 0.045 0.000 2.145 14 E HA 0.152 4.501 4.350 -0.002 0.000 0.270 14 E C -0.719 175.914 176.600 0.056 0.000 0.906 14 E CA -0.451 55.978 56.400 0.048 0.000 0.761 14 E CB 0.866 30.590 29.700 0.040 0.000 1.116 14 E HN 0.382 nan 8.360 nan 0.000 0.408 15 N N 5.703 124.449 118.700 0.076 0.000 2.442 15 N HA 0.081 4.820 4.740 -0.002 0.000 0.265 15 N C -1.986 173.582 175.510 0.097 0.000 1.138 15 N CA -1.351 51.762 53.050 0.106 0.000 0.956 15 N CB 1.178 39.778 38.487 0.189 0.000 1.067 15 N HN 0.354 nan 8.380 nan 0.000 0.474 16 P HA 0.102 nan 4.420 nan 0.000 0.259 16 P C 0.124 177.446 177.300 0.037 0.000 1.530 16 P CA -0.043 63.084 63.100 0.044 0.000 1.022 16 P CB -0.273 31.447 31.700 0.033 0.000 1.514 17 F N -0.604 119.228 119.950 -0.197 0.000 2.637 17 F HA 0.297 4.823 4.527 -0.002 0.000 0.284 17 F C 1.147 176.705 175.800 -0.403 0.000 1.105 17 F CA 0.205 57.981 58.000 -0.373 0.000 1.356 17 F CB 0.139 38.760 39.000 -0.632 0.000 1.096 17 F HN -0.329 nan 8.300 nan 0.000 0.616 18 F N -0.045 119.882 119.950 -0.038 0.000 2.717 18 F HA 0.314 4.840 4.527 -0.002 0.000 0.295 18 F C 1.273 177.039 175.800 -0.058 0.000 1.117 18 F CA -0.011 57.935 58.000 -0.090 0.000 1.361 18 F CB -0.744 38.241 39.000 -0.025 0.000 1.112 18 F HN -0.318 nan 8.300 nan 0.000 0.594 19 S N 2.266 118.033 115.700 0.111 0.000 2.443 19 S HA 0.128 4.597 4.470 -0.002 0.000 0.284 19 S C 0.158 174.772 174.600 0.023 0.000 1.206 19 S CA -0.284 57.956 58.200 0.067 0.000 1.074 19 S CB -0.057 63.175 63.200 0.053 0.000 0.963 19 S HN 0.202 nan 8.310 nan 0.000 0.501 20 Q N 3.305 123.121 119.800 0.027 0.000 2.230 20 Q HA 0.291 4.630 4.340 -0.002 0.000 0.253 20 Q C -2.467 173.539 176.000 0.010 0.000 0.919 20 Q CA -2.328 53.480 55.803 0.008 0.000 0.908 20 Q CB 0.733 29.478 28.738 0.012 0.000 1.245 20 Q HN 0.322 nan 8.270 nan 0.000 0.437 21 P HA -0.073 nan 4.420 nan 0.000 0.262 21 P C 0.304 177.608 177.300 0.007 0.000 1.182 21 P CA 0.999 64.103 63.100 0.005 0.000 0.761 21 P CB 0.267 31.968 31.700 0.001 0.000 0.795 22 G N 2.670 111.476 108.800 0.009 0.000 2.176 22 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.252 22 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.252 22 G C 0.317 175.224 174.900 0.011 0.000 1.024 22 G CA 0.020 45.126 45.100 0.009 0.000 0.755 22 G HN 0.893 nan 8.290 nan 0.000 0.507 23 A N -0.499 122.330 122.820 0.016 0.000 3.134 23 A HA 0.643 4.962 4.320 -0.002 0.000 0.237 23 A C -2.308 175.293 177.584 0.028 0.000 1.233 23 A CA 0.077 52.126 52.037 0.020 0.000 1.112 23 A CB 1.163 20.175 19.000 0.019 0.000 1.365 23 A HN 0.368 nan 8.150 nan 0.000 0.796 24 P HA 0.548 nan 4.420 nan 0.000 0.277 24 P C -0.564 176.759 177.300 0.039 0.000 1.240 24 P CA -0.200 62.922 63.100 0.036 0.000 0.798 24 P CB 1.453 33.172 31.700 0.031 0.000 0.979 25 I N 2.817 123.419 120.570 0.052 0.000 2.389 25 I HA 0.331 4.500 4.170 -0.002 0.000 0.288 25 I C 0.413 176.546 176.117 0.027 0.000 0.999 25 I CA -0.809 60.510 61.300 0.033 0.000 1.129 25 I CB 1.257 39.287 38.000 0.050 0.000 1.288 25 I HN 0.241 nan 8.210 nan 0.000 0.444 26 L N 5.832 127.058 121.223 0.004 0.000 2.325 26 L HA 0.523 4.862 4.340 -0.002 0.000 0.279 26 L C -0.047 176.813 176.870 -0.016 0.000 1.054 26 L CA -0.549 54.305 54.840 0.024 0.000 0.804 26 L CB 1.410 43.503 42.059 0.057 0.000 1.200 26 L HN 0.544 nan 8.230 nan 0.000 0.436 27 Q N 0.966 120.797 119.800 0.051 0.000 2.375 27 Q HA 0.402 4.741 4.340 -0.002 0.000 0.271 27 Q C -1.566 174.560 176.000 0.209 0.000 1.074 27 Q CA -0.654 55.212 55.803 0.105 0.000 0.808 27 Q CB 2.619 31.390 28.738 0.055 0.000 1.327 27 Q HN 0.691 nan 8.270 nan 0.000 0.441 28 c N 4.515 123.325 118.600 0.350 0.000 2.349 28 c HA 0.511 5.080 4.570 -0.002 0.000 0.348 28 c C -0.122 174.025 174.090 0.095 0.000 1.223 28 c CA -0.234 56.188 56.329 0.156 0.000 1.746 28 c CB -1.107 41.428 42.510 0.042 0.000 2.360 28 c HN 0.746 nan 8.230 nan 0.000 0.533 29 M N 2.557 122.197 119.600 0.067 0.000 2.644 29 M HA 0.797 5.276 4.480 -0.002 0.000 0.304 29 M C 0.341 176.658 176.300 0.029 0.000 1.215 29 M CA 0.157 55.482 55.300 0.041 0.000 0.871 29 M CB 2.400 35.023 32.600 0.039 0.000 1.740 29 M HN 0.851 nan 8.290 nan 0.000 0.464 30 G N 0.198 109.008 108.800 0.016 0.000 2.369 30 G HA2 0.229 4.188 3.960 -0.002 0.000 0.293 30 G HA3 0.229 4.188 3.960 -0.002 0.000 0.293 30 G C -2.142 172.761 174.900 0.004 0.000 1.301 30 G CA -0.955 44.154 45.100 0.014 0.000 0.913 30 G HN 0.823 nan 8.290 nan 0.000 0.540 31 c N -0.552 118.054 118.600 0.009 0.000 2.435 31 c HA 0.859 5.428 4.570 -0.002 0.000 0.333 31 c C 0.424 174.524 174.090 0.015 0.000 1.202 31 c CA -0.263 56.069 56.329 0.006 0.000 1.830 31 c CB 0.413 42.931 42.510 0.013 0.000 2.326 31 c HN 0.881 nan 8.230 nan 0.000 0.507 32 c N 1.589 120.193 118.600 0.007 0.000 2.797 32 c HA 0.500 5.069 4.570 -0.002 0.000 0.306 32 c C -0.390 173.726 174.090 0.043 0.000 1.207 32 c CA -0.736 55.611 56.329 0.030 0.000 1.507 32 c CB 1.136 43.643 42.510 -0.005 0.000 2.028 32 c HN 0.867 nan 8.230 nan 0.000 0.475 33 F N 3.335 123.277 119.950 -0.014 0.000 2.529 33 F HA 0.494 5.021 4.527 0.000 0.000 0.365 33 F C 0.642 176.441 175.800 -0.003 0.000 1.102 33 F CA 0.886 58.883 58.000 -0.004 0.000 1.271 33 F CB 0.608 39.609 39.000 0.002 0.000 1.120 33 F HN 0.743 nan 8.300 nan 0.000 0.579 34 S N 6.176 121.197 115.700 -1.130 0.000 2.607 34 S HA 0.888 5.357 4.470 -0.002 0.000 0.273 34 S C -1.098 172.950 174.600 -0.921 0.000 1.148 34 S CA -1.189 56.563 58.200 -0.747 0.000 0.833 34 S CB 2.580 65.575 63.200 -0.343 0.000 1.130 34 S HN 1.046 nan 8.310 nan 0.000 0.470 35 R N -0.276 119.979 120.500 -0.408 0.000 2.664 35 R HA 0.803 5.142 4.340 -0.002 0.000 0.266 35 R C -1.927 174.315 176.300 -0.095 0.000 1.046 35 R CA -1.118 54.865 56.100 -0.195 0.000 0.885 35 R CB 1.151 31.465 30.300 0.023 0.000 1.254 35 R HN 1.231 nan 8.270 nan 0.000 0.465 36 A N 2.065 124.841 122.820 -0.073 0.000 2.375 36 A HA 0.665 4.984 4.320 -0.002 0.000 0.295 36 A C -1.634 175.889 177.584 -0.101 0.000 1.066 36 A CA -0.732 51.196 52.037 -0.181 0.000 0.722 36 A CB 0.819 19.729 19.000 -0.151 0.000 1.206 36 A HN 0.716 nan 8.150 nan 0.000 0.435 37 Y N 1.267 121.568 120.300 0.003 0.000 2.633 37 Y HA 0.887 5.437 4.550 -0.000 0.000 0.339 37 Y C -2.868 173.034 175.900 0.003 0.000 1.045 37 Y CA -3.617 54.487 58.100 0.007 0.000 1.098 37 Y CB 0.772 39.242 38.460 0.017 0.000 1.296 37 Y HN 0.405 nan 8.280 nan 0.000 0.494 38 P HA 0.056 nan 4.420 nan 0.000 0.271 38 P C -0.538 176.882 177.300 0.200 0.000 1.216 38 P CA 0.013 63.182 63.100 0.116 0.000 0.771 38 P CB 0.928 32.691 31.700 0.104 0.000 0.864 39 T N 5.231 119.831 114.554 0.077 0.000 2.905 39 T HA 0.108 4.458 4.350 -0.002 0.000 0.299 39 T C -1.950 172.828 174.700 0.130 0.000 1.024 39 T CA -0.291 61.871 62.100 0.104 0.000 1.151 39 T CB -0.867 68.020 68.868 0.031 0.000 0.987 39 T HN 0.386 nan 8.240 nan 0.000 0.535 40 P HA 0.191 nan 4.420 nan 0.000 0.274 40 P C 1.010 178.342 177.300 0.054 0.000 1.237 40 P CA -0.702 62.452 63.100 0.089 0.000 0.793 40 P CB 0.521 32.268 31.700 0.079 0.000 0.977 41 L N 2.401 123.645 121.223 0.035 0.000 2.012 41 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 41 L C 2.083 178.966 176.870 0.021 0.000 1.073 41 L CA 2.056 56.910 54.840 0.024 0.000 0.748 41 L CB -0.595 41.474 42.059 0.016 0.000 0.891 41 L HN 0.198 nan 8.230 nan 0.000 0.431 42 R N 0.023 120.536 120.500 0.021 0.000 2.143 42 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 42 R C 2.334 178.647 176.300 0.021 0.000 1.126 42 R CA 2.085 58.197 56.100 0.019 0.000 0.927 42 R CB -1.572 28.739 30.300 0.019 0.000 0.860 42 R HN 0.454 nan 8.270 nan 0.000 0.433 43 S N 0.815 116.534 115.700 0.031 0.000 2.374 43 S HA -0.155 4.314 4.470 -0.002 0.000 0.227 43 S C 1.694 176.306 174.600 0.019 0.000 1.037 43 S CA 1.386 59.604 58.200 0.030 0.000 1.024 43 S CB -0.206 63.022 63.200 0.047 0.000 0.861 43 S HN 0.283 nan 8.310 nan 0.000 0.456 44 K N 0.926 121.337 120.400 0.019 0.000 2.103 44 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 44 K C 1.238 177.842 176.600 0.007 0.000 1.048 44 K CA 0.978 57.272 56.287 0.011 0.000 0.930 44 K CB -0.177 32.331 32.500 0.012 0.000 0.716 44 K HN 0.082 nan 8.250 nan 0.000 0.444 45 K N 0.505 120.910 120.400 0.009 0.000 2.630 45 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 45 K C 0.884 177.487 176.600 0.005 0.000 1.024 45 K CA 0.577 56.868 56.287 0.006 0.000 1.157 45 K CB 0.135 32.639 32.500 0.007 0.000 0.899 45 K HN 0.002 nan 8.250 nan 0.000 0.501 46 T N -0.724 113.832 114.554 0.005 0.000 2.969 46 T HA 0.287 4.636 4.350 -0.002 0.000 0.258 46 T C 0.110 174.809 174.700 -0.001 0.000 0.962 46 T CA -0.155 61.947 62.100 0.003 0.000 0.903 46 T CB 0.295 69.166 68.868 0.006 0.000 1.177 46 T HN 0.042 nan 8.240 nan 0.000 0.511 47 M N 1.611 121.210 119.600 -0.003 0.000 2.157 47 M HA 0.429 4.908 4.480 -0.002 0.000 0.354 47 M C 0.921 177.216 176.300 -0.008 0.000 1.170 47 M CA -0.283 55.013 55.300 -0.007 0.000 1.060 47 M CB 2.105 34.699 32.600 -0.010 0.000 1.615 47 M HN 0.011 nan 8.290 nan 0.000 0.460 48 L N 3.065 124.282 121.223 -0.010 0.000 2.027 48 L HA 0.075 4.414 4.340 -0.002 0.000 0.206 48 L C 0.551 177.415 176.870 -0.011 0.000 1.074 48 L CA 1.115 55.949 54.840 -0.009 0.000 0.745 48 L CB 0.370 42.423 42.059 -0.010 0.000 0.898 48 L HN 0.556 nan 8.230 nan 0.000 0.433 49 V N 2.207 122.112 119.914 -0.015 0.000 2.334 49 V HA 0.244 4.363 4.120 -0.002 0.000 0.281 49 V C -0.356 175.727 176.094 -0.018 0.000 1.016 49 V CA -0.940 61.350 62.300 -0.017 0.000 0.832 49 V CB 1.247 33.058 31.823 -0.021 0.000 0.999 49 V HN 0.225 nan 8.190 nan 0.000 0.439 50 Q N 4.450 124.241 119.800 -0.014 0.000 2.330 50 Q HA 0.202 4.541 4.340 -0.002 0.000 0.279 50 Q C -0.623 175.365 176.000 -0.020 0.000 1.024 50 Q CA 0.279 56.074 55.803 -0.013 0.000 0.900 50 Q CB 0.877 29.610 28.738 -0.009 0.000 1.221 50 Q HN 0.550 nan 8.270 nan 0.000 0.396 51 K N 2.606 122.992 120.400 -0.023 0.000 2.307 51 K HA 0.128 4.447 4.320 -0.002 0.000 0.263 51 K C 0.775 177.359 176.600 -0.027 0.000 0.973 51 K CA -0.459 55.808 56.287 -0.033 0.000 0.846 51 K CB 0.786 33.258 32.500 -0.047 0.000 1.100 51 K HN 0.487 nan 8.250 nan 0.000 0.438 52 N N 2.020 120.704 118.700 -0.027 0.000 2.515 52 N HA -0.034 4.705 4.740 -0.002 0.000 0.185 52 N C -0.325 175.168 175.510 -0.029 0.000 1.109 52 N CA 0.307 53.346 53.050 -0.018 0.000 0.903 52 N CB 0.303 38.782 38.487 -0.013 0.000 0.969 52 N HN 0.132 nan 8.380 nan 0.000 0.450 53 V N 0.116 119.995 119.914 -0.059 0.000 2.789 53 V HA 0.384 4.503 4.120 -0.002 0.000 0.311 53 V C -0.452 175.545 176.094 -0.162 0.000 1.073 53 V CA -0.767 61.471 62.300 -0.104 0.000 0.921 53 V CB 2.013 33.778 31.823 -0.098 0.000 1.009 53 V HN -0.002 nan 8.190 nan 0.000 0.426 54 T N 2.522 116.894 114.554 -0.304 0.000 2.797 54 T HA 0.482 4.831 4.350 -0.002 0.000 0.279 54 T C -0.380 174.048 174.700 -0.454 0.000 0.991 54 T CA -0.281 61.604 62.100 -0.360 0.000 0.979 54 T CB 1.483 70.111 68.868 -0.399 0.000 0.943 54 T HN 0.678 nan 8.240 nan 0.000 0.444 55 S N 2.754 118.301 115.700 -0.254 0.000 2.473 55 S HA 0.451 4.920 4.470 -0.002 0.000 0.307 55 S C -0.812 173.727 174.600 -0.102 0.000 1.094 55 S CA -0.723 57.365 58.200 -0.186 0.000 1.070 55 S CB 0.695 63.834 63.200 -0.102 0.000 1.019 55 S HN 0.667 nan 8.310 nan 0.000 0.480 56 E N 2.266 122.425 120.200 -0.068 0.000 2.158 56 E HA 0.577 4.926 4.350 -0.002 0.000 0.271 56 E C -1.143 175.458 176.600 0.002 0.000 0.911 56 E CA -0.552 55.862 56.400 0.023 0.000 0.767 56 E CB 1.760 31.530 29.700 0.116 0.000 1.120 56 E HN 0.682 nan 8.360 nan 0.000 0.405 57 S N 0.973 116.688 115.700 0.025 0.000 2.537 57 S HA 0.581 5.050 4.470 -0.002 0.000 0.270 57 S C -0.390 174.206 174.600 -0.006 0.000 1.142 57 S CA -1.025 57.168 58.200 -0.013 0.000 0.870 57 S CB 1.735 64.920 63.200 -0.026 0.000 1.112 57 S HN 0.449 nan 8.310 nan 0.000 0.466 58 T N -1.435 113.105 114.554 -0.024 0.000 2.942 58 T HA 0.853 5.202 4.350 -0.002 0.000 0.289 58 T C -0.521 174.129 174.700 -0.084 0.000 1.044 58 T CA -0.728 61.347 62.100 -0.042 0.000 1.023 58 T CB 1.083 69.952 68.868 0.001 0.000 1.123 58 T HN 0.953 nan 8.240 nan 0.000 0.512 59 c N 0.707 119.236 118.600 -0.118 0.000 2.985 59 c HA 0.568 5.137 4.570 -0.002 0.000 0.314 59 c C 0.487 174.505 174.090 -0.121 0.000 1.215 59 c CA -1.192 55.064 56.329 -0.122 0.000 1.414 59 c CB 1.010 43.425 42.510 -0.157 0.000 1.842 59 c HN 1.239 nan 8.230 nan 0.000 0.477 60 c N 4.568 123.119 118.600 -0.081 0.000 2.667 60 c HA 0.518 5.087 4.570 -0.002 0.000 0.385 60 c C 0.544 174.597 174.090 -0.062 0.000 1.299 60 c CA 0.402 56.699 56.329 -0.053 0.000 1.554 60 c CB -2.523 39.974 42.510 -0.022 0.000 2.275 60 c HN 0.750 nan 8.230 nan 0.000 0.588 61 V N 3.906 123.784 119.914 -0.061 0.000 3.158 61 V HA 0.951 5.070 4.120 -0.002 0.000 0.311 61 V C 0.129 176.207 176.094 -0.026 0.000 1.181 61 V CA -0.705 61.551 62.300 -0.072 0.000 1.054 61 V CB 1.307 33.077 31.823 -0.088 0.000 1.085 61 V HN 0.969 nan 8.190 nan 0.000 0.446 62 A N 0.596 123.280 122.820 -0.227 0.000 2.362 62 A HA 0.470 4.789 4.320 -0.002 0.000 0.276 62 A C 0.934 178.488 177.584 -0.051 0.000 1.153 62 A CA -0.042 51.819 52.037 -0.293 0.000 0.813 62 A CB 0.458 18.995 19.000 -0.770 0.000 1.081 62 A HN 1.016 nan 8.150 nan 0.000 0.507 63 K N 1.438 121.735 120.400 -0.173 0.000 2.076 63 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 63 K C 0.375 176.917 176.600 -0.098 0.000 1.051 63 K CA 1.535 57.578 56.287 -0.406 0.000 0.949 63 K CB -0.007 32.129 32.500 -0.607 0.000 0.726 63 K HN 0.850 nan 8.250 nan 0.000 0.443 64 S N -1.257 114.447 115.700 0.006 0.000 2.579 64 S HA 0.544 5.013 4.470 -0.002 0.000 0.272 64 S C -1.172 173.562 174.600 0.222 0.000 1.141 64 S CA -0.992 57.245 58.200 0.061 0.000 0.843 64 S CB 1.459 64.642 63.200 -0.029 0.000 1.122 64 S HN 0.315 nan 8.310 nan 0.000 0.468 65 Y N -1.635 118.686 120.300 0.034 0.000 2.732 65 Y HA 0.678 5.226 4.550 -0.002 0.000 0.342 65 Y C -2.202 173.728 175.900 0.050 0.000 1.203 65 Y CA -1.196 56.959 58.100 0.092 0.000 1.092 65 Y CB 0.473 39.073 38.460 0.233 0.000 1.345 65 Y HN 0.693 nan 8.280 nan 0.000 0.458 66 N N 1.694 120.428 118.700 0.057 0.000 2.296 66 N HA 0.360 5.099 4.740 -0.002 0.000 0.294 66 N C -1.579 173.998 175.510 0.112 0.000 1.033 66 N CA -1.040 51.988 53.050 -0.037 0.000 0.839 66 N CB 2.561 41.032 38.487 -0.027 0.000 1.395 66 N HN 0.770 nan 8.380 nan 0.000 0.479 67 R N 0.291 120.852 120.500 0.102 0.000 2.242 67 R HA 0.404 4.743 4.340 -0.002 0.000 0.334 67 R C 0.568 176.892 176.300 0.040 0.000 1.071 67 R CA -0.608 55.559 56.100 0.111 0.000 0.922 67 R CB 0.016 30.393 30.300 0.128 0.000 1.023 67 R HN 0.379 nan 8.270 nan 0.000 0.458 68 V N -0.283 119.642 119.914 0.019 0.000 3.302 68 V HA 0.692 4.811 4.120 -0.002 0.000 0.304 68 V C -0.105 175.990 176.094 0.002 0.000 1.209 68 V CA -0.778 61.526 62.300 0.007 0.000 1.032 68 V CB 2.079 33.904 31.823 0.002 0.000 1.219 68 V HN 0.692 nan 8.190 nan 0.000 0.469 69 T N 0.939 115.499 114.554 0.010 0.000 2.916 69 T HA 0.769 5.118 4.350 -0.002 0.000 0.298 69 T C -0.649 174.073 174.700 0.036 0.000 1.031 69 T CA -0.129 61.986 62.100 0.025 0.000 0.993 69 T CB 1.466 70.347 68.868 0.022 0.000 1.045 69 T HN 1.500 nan 8.240 nan 0.000 0.454 70 V N 0.106 120.066 119.914 0.077 0.000 3.182 70 V HA 0.631 4.750 4.120 -0.002 0.000 0.308 70 V C 0.119 176.275 176.094 0.104 0.000 1.240 70 V CA -1.893 60.463 62.300 0.094 0.000 1.063 70 V CB 1.512 33.411 31.823 0.127 0.000 1.076 70 V HN 0.987 nan 8.190 nan 0.000 0.446 71 M N 1.346 120.985 119.600 0.066 0.000 2.175 71 M HA -0.205 4.274 4.480 -0.002 0.000 0.192 71 M C 1.123 177.347 176.300 -0.126 0.000 0.473 71 M CA 1.314 56.613 55.300 -0.002 0.000 0.414 71 M CB -2.149 30.501 32.600 0.084 0.000 1.069 71 M HN 2.110 nan 8.290 nan 0.000 0.933 72 G N -0.672 108.071 108.800 -0.094 0.000 4.794 72 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.275 72 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.275 72 G C 0.386 175.213 174.900 -0.122 0.000 1.648 72 G CA -0.090 44.934 45.100 -0.127 0.000 1.154 72 G HN 1.224 nan 8.290 nan 0.000 0.680 73 G N -0.352 108.322 108.800 -0.209 0.000 4.299 73 G HA2 0.531 4.490 3.960 -0.002 0.000 0.290 73 G HA3 0.531 4.490 3.960 -0.002 0.000 0.290 73 G C -0.105 174.771 174.900 -0.039 0.000 1.019 73 G CA -0.143 44.886 45.100 -0.117 0.000 0.790 73 G HN 0.403 nan 8.290 nan 0.000 0.452 74 F N 2.211 122.184 119.950 0.038 0.000 2.443 74 F HA 0.315 4.841 4.527 -0.001 0.000 0.353 74 F C 1.149 176.921 175.800 -0.047 0.000 1.101 74 F CA -1.165 56.849 58.000 0.024 0.000 1.226 74 F CB 1.276 40.318 39.000 0.069 0.000 1.140 74 F HN 0.056 nan 8.300 nan 0.000 0.557 75 K N 3.509 124.000 120.400 0.152 0.000 2.459 75 K HA 0.498 4.818 4.320 -0.002 0.000 0.218 75 K C -0.888 175.679 176.600 -0.055 0.000 1.067 75 K CA -0.487 55.823 56.287 0.038 0.000 1.045 75 K CB 0.491 33.018 32.500 0.044 0.000 1.623 75 K HN 0.412 nan 8.250 nan 0.000 0.509 76 V N -0.792 119.033 119.914 -0.148 0.000 2.785 76 V HA 0.316 4.435 4.120 -0.002 0.000 0.300 76 V C -0.042 175.960 176.094 -0.153 0.000 1.062 76 V CA -0.699 61.433 62.300 -0.280 0.000 1.029 76 V CB 1.147 32.640 31.823 -0.549 0.000 1.024 76 V HN 0.753 nan 8.190 nan 0.000 0.477 77 E N 2.593 122.694 120.200 -0.165 0.000 2.109 77 E HA 0.346 4.695 4.350 -0.002 0.000 0.278 77 E C -0.715 175.783 176.600 -0.169 0.000 0.954 77 E CA -0.638 55.737 56.400 -0.041 0.000 0.779 77 E CB 1.231 30.912 29.700 -0.032 0.000 1.093 77 E HN 0.744 nan 8.360 nan 0.000 0.401 78 N N 3.734 122.415 118.700 -0.032 0.000 2.437 78 N HA 0.096 4.835 4.740 -0.002 0.000 0.243 78 N C -1.196 174.367 175.510 0.087 0.000 1.041 78 N CA -0.253 52.759 53.050 -0.064 0.000 0.940 78 N CB 0.288 38.770 38.487 -0.009 0.000 1.133 78 N HN 0.535 nan 8.380 nan 0.000 0.506 79 H N 0.867 119.992 119.070 0.092 0.000 2.757 79 H HA 0.168 4.723 4.556 -0.001 0.000 0.370 79 H C 0.549 175.928 175.328 0.085 0.000 1.172 79 H CA 0.143 56.262 56.048 0.119 0.000 1.426 79 H CB 0.863 30.663 29.762 0.063 0.000 1.438 79 H HN 0.639 nan 8.280 nan 0.000 0.612 80 T N -1.397 113.287 114.554 0.217 0.000 3.541 80 T HA 0.593 4.942 4.350 -0.002 0.000 0.309 80 T C -0.254 174.483 174.700 0.061 0.000 0.973 80 T CA -0.181 61.983 62.100 0.107 0.000 0.993 80 T CB 0.015 68.924 68.868 0.067 0.000 1.206 80 T HN 0.826 nan 8.240 nan 0.000 0.489 81 A N 0.092 122.945 122.820 0.056 0.000 2.538 81 A HA 0.555 4.874 4.320 -0.002 0.000 0.306 81 A C -0.625 176.946 177.584 -0.021 0.000 0.999 81 A CA -0.986 51.052 52.037 0.002 0.000 0.829 81 A CB -0.045 18.931 19.000 -0.041 0.000 1.143 81 A HN 0.498 nan 8.150 nan 0.000 0.378 82 c N 2.639 121.243 118.600 0.007 0.000 2.630 82 c HA 1.111 5.680 4.570 -0.002 0.000 0.346 82 c C -0.383 173.795 174.090 0.148 0.000 1.245 82 c CA -0.058 56.306 56.329 0.058 0.000 1.804 82 c CB 1.698 44.246 42.510 0.064 0.000 2.279 82 c HN 1.452 nan 8.230 nan 0.000 0.498 83 H N -2.041 117.015 119.070 -0.024 0.000 2.984 83 H HA 0.284 4.838 4.556 -0.002 0.000 0.298 83 H C -1.728 173.589 175.328 -0.017 0.000 1.378 83 H CA -1.154 54.886 56.048 -0.012 0.000 1.241 83 H CB -0.321 29.437 29.762 -0.007 0.000 1.894 83 H HN 0.665 nan 8.280 nan 0.000 0.511 84 c N 1.795 120.317 118.600 -0.131 0.000 2.415 84 c HA 0.743 5.312 4.570 -0.002 0.000 0.369 84 c C 0.906 174.781 174.090 -0.358 0.000 1.279 84 c CA 0.367 56.581 56.329 -0.191 0.000 1.886 84 c CB -0.215 42.259 42.510 -0.061 0.000 2.468 84 c HN 0.702 nan 8.230 nan 0.000 0.553 85 S N 0.849 116.332 115.700 -0.362 0.000 2.776 85 S HA 0.553 5.023 4.470 -0.002 0.000 0.292 85 S C -0.261 174.235 174.600 -0.174 0.000 1.187 85 S CA -0.271 57.733 58.200 -0.327 0.000 0.834 85 S CB 1.396 64.287 63.200 -0.514 0.000 1.199 85 S HN 0.872 nan 8.310 nan 0.000 0.514 86 T N 0.697 115.185 114.554 -0.111 0.000 2.830 86 T HA -0.059 4.290 4.350 -0.002 0.000 0.282 86 T C 1.374 176.009 174.700 -0.109 0.000 1.024 86 T CA 0.832 62.895 62.100 -0.062 0.000 1.144 86 T CB -0.444 68.412 68.868 -0.020 0.000 1.035 86 T HN 0.646 nan 8.240 nan 0.000 0.507 87 c N 4.674 123.192 118.600 -0.138 0.000 2.519 87 c HA 0.286 4.855 4.570 -0.002 0.000 0.281 87 c C 0.645 174.458 174.090 -0.461 0.000 1.331 87 c CA -0.276 55.865 56.329 -0.313 0.000 1.725 87 c CB -0.830 41.444 42.510 -0.392 0.000 2.079 87 c HN 0.918 nan 8.230 nan 0.000 0.496 88 Y N 0.366 120.649 120.300 -0.029 0.000 2.821 88 Y HA 0.402 4.950 4.550 -0.003 0.000 0.331 88 Y C 0.705 176.596 175.900 -0.016 0.000 1.251 88 Y CA -0.111 57.975 58.100 -0.023 0.000 1.494 88 Y CB -1.049 37.398 38.460 -0.022 0.000 1.493 88 Y HN 0.416 nan 8.280 nan 0.000 0.496 89 Y N 0.000 120.307 120.300 0.012 0.000 2.660 89 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 89 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 89 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758