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 1qfw_1_A DATA FIRST_RESID 6 DATA SEQUENCE DcPEcTLQEN PFFSQPGAPI LQcMGccFSR AYPTPLRSKK TMLVQKNVTS DATA SEQUENCE ESTccVAKSY NRVTVMGGFK VENHTAcHcS TcYYHKS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.311 176.300 0.019 0.000 2.045 6 D CA 0.000 54.011 54.000 0.019 0.000 0.868 6 D CB 0.000 40.809 40.800 0.015 0.000 0.688 7 c N 1.914 120.528 118.600 0.023 0.000 2.432 7 c HA 0.710 5.280 4.570 0.000 0.000 0.334 7 c C -2.228 171.879 174.090 0.028 0.000 1.155 7 c CA -1.302 55.040 56.329 0.023 0.000 1.335 7 c CB 1.193 43.715 42.510 0.019 0.000 1.964 7 c HN 0.101 nan 8.230 nan 0.000 0.444 8 P HA -0.018 nan 4.420 nan 0.000 0.263 8 P C -0.157 177.163 177.300 0.034 0.000 1.162 8 P CA 0.869 63.987 63.100 0.029 0.000 0.758 8 P CB 0.592 32.307 31.700 0.026 0.000 0.773 9 E N 2.061 122.283 120.200 0.036 0.000 2.392 9 E HA 0.039 4.389 4.350 0.000 0.000 0.264 9 E C -0.295 176.332 176.600 0.046 0.000 1.024 9 E CA -0.729 55.696 56.400 0.041 0.000 0.903 9 E CB 0.404 30.127 29.700 0.039 0.000 0.963 9 E HN 0.573 nan 8.360 nan 0.000 0.432 10 c N 5.669 124.299 118.600 0.051 0.000 2.658 10 c HA 0.263 4.833 4.570 0.000 0.000 0.376 10 c C 0.374 174.504 174.090 0.067 0.000 1.202 10 c CA 0.123 56.487 56.329 0.059 0.000 1.435 10 c CB -1.729 40.817 42.510 0.061 0.000 2.076 10 c HN 0.661 nan 8.230 nan 0.000 0.569 11 T N 4.290 118.883 114.554 0.065 0.000 2.742 11 T HA 0.572 4.922 4.350 0.000 0.000 0.282 11 T C -0.506 174.240 174.700 0.076 0.000 1.025 11 T CA -0.601 61.539 62.100 0.066 0.000 1.020 11 T CB 0.856 69.756 68.868 0.053 0.000 1.317 11 T HN 0.590 nan 8.240 nan 0.000 0.538 12 L N 1.957 123.225 121.223 0.075 0.000 2.397 12 L HA 0.527 4.867 4.340 0.000 0.000 0.271 12 L C 0.206 177.115 176.870 0.065 0.000 1.148 12 L CA 0.008 54.898 54.840 0.084 0.000 0.825 12 L CB 0.672 42.779 42.059 0.081 0.000 1.117 12 L HN 0.582 nan 8.230 nan 0.000 0.456 13 Q N 1.757 121.594 119.800 0.063 0.000 2.284 13 Q HA 0.205 4.545 4.340 0.000 0.000 0.269 13 Q C -1.195 174.833 176.000 0.047 0.000 1.026 13 Q CA -0.677 55.155 55.803 0.049 0.000 0.831 13 Q CB 2.655 31.420 28.738 0.045 0.000 1.322 13 Q HN 0.494 nan 8.270 nan 0.000 0.419 14 E N 1.716 121.943 120.200 0.045 0.000 2.465 14 E HA -0.064 4.286 4.350 0.000 0.000 0.260 14 E C -0.636 176.000 176.600 0.059 0.000 0.980 14 E CA 0.206 56.636 56.400 0.051 0.000 0.927 14 E CB 0.505 30.232 29.700 0.044 0.000 0.934 14 E HN 0.302 nan 8.360 nan 0.000 0.459 15 N N 6.222 124.973 118.700 0.084 0.000 2.621 15 N HA 0.182 4.922 4.740 0.000 0.000 0.237 15 N C -2.112 173.477 175.510 0.131 0.000 0.997 15 N CA -2.334 50.788 53.050 0.119 0.000 0.918 15 N CB 1.176 39.776 38.487 0.188 0.000 1.122 15 N HN 0.261 nan 8.380 nan 0.000 0.510 16 P HA -0.188 nan 4.420 nan 0.000 0.217 16 P C 1.280 178.627 177.300 0.079 0.000 1.151 16 P CA 1.017 64.162 63.100 0.075 0.000 0.849 16 P CB 0.056 31.791 31.700 0.059 0.000 0.787 17 F N -0.976 118.879 119.950 -0.158 0.000 2.216 17 F HA -0.096 4.431 4.527 0.000 0.000 0.300 17 F C 1.753 177.258 175.800 -0.491 0.000 1.085 17 F CA 1.486 59.257 58.000 -0.382 0.000 1.326 17 F CB -0.374 38.232 39.000 -0.656 0.000 1.027 17 F HN -0.228 nan 8.300 nan 0.000 0.497 18 F N -1.779 118.264 119.950 0.156 0.000 2.740 18 F HA 0.258 4.785 4.527 0.000 0.000 0.304 18 F C 1.280 177.099 175.800 0.032 0.000 1.098 18 F CA -0.173 57.869 58.000 0.071 0.000 1.258 18 F CB -0.825 38.258 39.000 0.139 0.000 1.061 18 F HN -0.452 nan 8.300 nan 0.000 0.598 19 S N 1.290 117.101 115.700 0.185 0.000 2.564 19 S HA 0.351 4.821 4.470 0.000 0.000 0.278 19 S C -0.283 174.349 174.600 0.053 0.000 1.333 19 S CA -0.166 58.098 58.200 0.107 0.000 1.048 19 S CB 1.049 64.303 63.200 0.090 0.000 0.900 19 S HN 0.213 nan 8.310 nan 0.000 0.505 20 Q N 2.556 122.378 119.800 0.037 0.000 2.309 20 Q HA 0.366 4.706 4.340 0.000 0.000 0.273 20 Q C -2.919 173.089 176.000 0.013 0.000 1.040 20 Q CA -1.973 53.838 55.803 0.013 0.000 0.834 20 Q CB 1.631 30.369 28.738 -0.001 0.000 1.345 20 Q HN 0.242 nan 8.270 nan 0.000 0.414 21 P HA -0.032 nan 4.420 nan 0.000 0.259 21 P C 0.505 177.809 177.300 0.007 0.000 1.155 21 P CA 1.982 65.087 63.100 0.008 0.000 0.759 21 P CB 0.335 32.037 31.700 0.004 0.000 0.753 22 G N 2.627 111.432 108.800 0.009 0.000 2.225 22 G HA2 -0.173 3.788 3.960 0.000 0.000 0.254 22 G HA3 -0.173 3.788 3.960 0.000 0.000 0.254 22 G C 0.357 175.262 174.900 0.009 0.000 0.988 22 G CA 0.148 45.252 45.100 0.007 0.000 0.625 22 G HN 0.952 nan 8.290 nan 0.000 0.527 23 A N 0.600 123.428 122.820 0.013 0.000 3.410 23 A HA 0.715 5.035 4.320 0.000 0.000 0.276 23 A C -2.440 175.163 177.584 0.032 0.000 0.995 23 A CA -0.375 51.673 52.037 0.018 0.000 0.934 23 A CB 1.184 20.191 19.000 0.011 0.000 1.191 23 A HN 0.280 nan 8.150 nan 0.000 0.511 24 P HA 0.332 nan 4.420 nan 0.000 0.282 24 P C -0.577 176.755 177.300 0.054 0.000 1.262 24 P CA 0.002 63.129 63.100 0.045 0.000 0.773 24 P CB 1.459 33.181 31.700 0.037 0.000 0.879 25 I N 5.074 125.689 120.570 0.075 0.000 2.312 25 I HA 0.292 4.462 4.170 0.000 0.000 0.290 25 I C 0.611 176.764 176.117 0.059 0.000 1.008 25 I CA -0.777 60.568 61.300 0.076 0.000 1.226 25 I CB 0.682 38.762 38.000 0.134 0.000 1.371 25 I HN 0.248 nan 8.210 nan 0.000 0.468 26 L N 6.359 127.603 121.223 0.034 0.000 2.307 26 L HA 0.497 4.837 4.340 0.000 0.000 0.282 26 L C 0.112 176.958 176.870 -0.040 0.000 1.051 26 L CA -0.485 54.374 54.840 0.032 0.000 0.804 26 L CB 1.396 43.493 42.059 0.063 0.000 1.197 26 L HN 0.548 nan 8.230 nan 0.000 0.431 27 Q N 1.874 121.655 119.800 -0.031 0.000 2.365 27 Q HA 0.377 4.717 4.340 0.000 0.000 0.269 27 Q C -1.497 174.577 176.000 0.123 0.000 1.061 27 Q CA -0.703 55.036 55.803 -0.106 0.000 0.816 27 Q CB 2.446 31.129 28.738 -0.091 0.000 1.325 27 Q HN 0.699 nan 8.270 nan 0.000 0.446 28 c N 5.095 123.915 118.600 0.366 0.000 2.576 28 c HA 0.599 5.169 4.570 0.000 0.000 0.401 28 c C -0.078 174.098 174.090 0.144 0.000 1.314 28 c CA -0.250 56.226 56.329 0.244 0.000 1.855 28 c CB -1.237 41.405 42.510 0.221 0.000 2.537 28 c HN 0.846 nan 8.230 nan 0.000 0.578 29 M N 3.691 123.349 119.600 0.097 0.000 2.346 29 M HA 0.711 5.192 4.480 0.000 0.000 0.287 29 M C -0.557 175.776 176.300 0.054 0.000 1.100 29 M CA -0.148 55.192 55.300 0.066 0.000 0.950 29 M CB 1.293 33.924 32.600 0.052 0.000 1.815 29 M HN 0.787 nan 8.290 nan 0.000 0.497 30 G N 0.941 109.768 108.800 0.045 0.000 2.356 30 G HA2 0.499 4.460 3.960 0.000 0.000 0.281 30 G HA3 0.499 4.460 3.960 0.000 0.000 0.281 30 G C -2.092 172.828 174.900 0.034 0.000 1.246 30 G CA -0.558 44.566 45.100 0.040 0.000 0.889 30 G HN 0.929 nan 8.290 nan 0.000 0.486 31 c N -0.232 118.390 118.600 0.036 0.000 2.456 31 c HA 0.825 5.395 4.570 0.000 0.000 0.325 31 c C 0.331 174.447 174.090 0.044 0.000 1.217 31 c CA -0.265 56.084 56.329 0.033 0.000 1.687 31 c CB 0.083 42.614 42.510 0.034 0.000 2.270 31 c HN 0.818 nan 8.230 nan 0.000 0.499 32 c N 1.711 120.333 118.600 0.036 0.000 2.779 32 c HA 0.572 5.142 4.570 0.000 0.000 0.314 32 c C -0.373 173.761 174.090 0.074 0.000 1.231 32 c CA -0.687 55.676 56.329 0.057 0.000 1.652 32 c CB 1.295 43.818 42.510 0.023 0.000 2.198 32 c HN 0.830 nan 8.230 nan 0.000 0.483 33 F N 2.123 122.060 119.950 -0.021 0.000 2.429 33 F HA 0.504 5.031 4.527 0.000 0.000 0.348 33 F C 0.496 176.282 175.800 -0.024 0.000 1.109 33 F CA 0.857 58.846 58.000 -0.017 0.000 1.232 33 F CB 0.665 39.658 39.000 -0.012 0.000 1.157 33 F HN 0.635 nan 8.300 nan 0.000 0.564 34 S N 5.452 120.535 115.700 -1.028 0.000 2.595 34 S HA 0.731 5.201 4.470 0.000 0.000 0.281 34 S C -1.189 172.913 174.600 -0.830 0.000 1.117 34 S CA -0.934 56.869 58.200 -0.661 0.000 0.873 34 S CB 2.399 65.372 63.200 -0.378 0.000 1.108 34 S HN 0.722 nan 8.310 nan 0.000 0.477 35 R N 0.314 120.614 120.500 -0.333 0.000 2.536 35 R HA 0.645 4.985 4.340 0.000 0.000 0.269 35 R C -2.162 174.096 176.300 -0.069 0.000 1.113 35 R CA -0.415 55.609 56.100 -0.128 0.000 0.948 35 R CB 1.484 31.855 30.300 0.119 0.000 1.237 35 R HN 0.827 nan 8.270 nan 0.000 0.441 36 A N 3.522 126.318 122.820 -0.039 0.000 2.398 36 A HA 0.720 5.040 4.320 0.000 0.000 0.301 36 A C -1.814 175.766 177.584 -0.008 0.000 1.041 36 A CA -0.576 51.379 52.037 -0.136 0.000 0.711 36 A CB 0.934 19.867 19.000 -0.112 0.000 1.240 36 A HN 0.695 nan 8.150 nan 0.000 0.420 37 Y N -0.449 119.843 120.300 -0.013 0.000 2.670 37 Y HA 0.774 5.325 4.550 0.000 0.000 0.334 37 Y C -3.326 172.572 175.900 -0.003 0.000 1.185 37 Y CA -3.234 54.863 58.100 -0.005 0.000 1.053 37 Y CB 0.351 38.813 38.460 0.004 0.000 1.298 37 Y HN 0.378 nan 8.280 nan 0.000 0.459 38 P HA 0.094 nan 4.420 nan 0.000 0.264 38 P C -0.529 176.879 177.300 0.180 0.000 1.193 38 P CA 0.272 63.447 63.100 0.126 0.000 0.763 38 P CB 0.499 32.264 31.700 0.108 0.000 0.810 39 T N 6.695 121.288 114.554 0.065 0.000 2.831 39 T HA 0.098 4.448 4.350 0.000 0.000 0.291 39 T C -1.895 172.868 174.700 0.104 0.000 0.981 39 T CA -0.774 61.367 62.100 0.069 0.000 1.174 39 T CB -0.739 68.135 68.868 0.010 0.000 0.929 39 T HN 0.351 nan 8.240 nan 0.000 0.532 40 P HA 0.014 nan 4.420 nan 0.000 0.267 40 P C 1.243 178.577 177.300 0.057 0.000 1.209 40 P CA -0.474 62.682 63.100 0.094 0.000 0.763 40 P CB 0.665 32.422 31.700 0.096 0.000 0.816 41 L N 3.586 124.833 121.223 0.040 0.000 2.064 41 L HA -0.254 4.086 4.340 0.000 0.000 0.216 41 L C 1.996 178.880 176.870 0.024 0.000 1.077 41 L CA 2.137 56.993 54.840 0.027 0.000 0.766 41 L CB -0.430 41.641 42.059 0.020 0.000 0.890 41 L HN 0.349 nan 8.230 nan 0.000 0.435 42 R N 0.445 120.959 120.500 0.024 0.000 2.117 42 R HA -0.136 4.204 4.340 0.000 0.000 0.243 42 R C 2.411 178.724 176.300 0.022 0.000 1.143 42 R CA 1.707 57.820 56.100 0.020 0.000 0.968 42 R CB -1.289 29.023 30.300 0.019 0.000 0.863 42 R HN 0.692 nan 8.270 nan 0.000 0.444 43 S N -0.071 115.648 115.700 0.030 0.000 2.458 43 S HA 0.054 4.524 4.470 0.000 0.000 0.223 43 S C 1.774 176.387 174.600 0.020 0.000 1.019 43 S CA 0.200 58.417 58.200 0.028 0.000 0.937 43 S CB 0.041 63.266 63.200 0.040 0.000 0.788 43 S HN 0.154 nan 8.310 nan 0.000 0.511 44 K N 1.650 122.063 120.400 0.022 0.000 2.442 44 K HA -0.092 4.228 4.320 0.000 0.000 0.200 44 K C 2.157 178.762 176.600 0.010 0.000 1.045 44 K CA 1.353 57.649 56.287 0.014 0.000 0.937 44 K CB -0.302 32.208 32.500 0.016 0.000 0.757 44 K HN 0.585 nan 8.250 nan 0.000 0.474 45 K N -0.525 119.881 120.400 0.011 0.000 2.334 45 K HA -0.002 4.318 4.320 0.000 0.000 0.195 45 K C 1.623 178.227 176.600 0.006 0.000 1.045 45 K CA 1.120 57.411 56.287 0.008 0.000 1.004 45 K CB -0.478 32.027 32.500 0.008 0.000 0.837 45 K HN 0.138 nan 8.250 nan 0.000 0.510 46 T N 0.285 114.843 114.554 0.008 0.000 3.085 46 T HA 0.215 4.565 4.350 0.000 0.000 0.263 46 T C 0.623 175.326 174.700 0.004 0.000 1.127 46 T CA -0.019 62.085 62.100 0.006 0.000 1.103 46 T CB -0.659 68.214 68.868 0.008 0.000 0.921 46 T HN 0.474 nan 8.240 nan 0.000 0.510 47 M N 1.758 121.360 119.600 0.003 0.000 2.188 47 M HA 0.193 4.673 4.480 0.000 0.000 0.354 47 M C 1.063 177.362 176.300 -0.002 0.000 1.342 47 M CA -0.370 54.930 55.300 -0.000 0.000 1.117 47 M CB 1.352 33.951 32.600 -0.002 0.000 1.670 47 M HN 0.137 nan 8.290 nan 0.000 0.466 48 L N 5.796 127.017 121.223 -0.003 0.000 2.056 48 L HA 0.034 4.374 4.340 0.000 0.000 0.207 48 L C 0.323 177.190 176.870 -0.005 0.000 1.078 48 L CA 1.650 56.488 54.840 -0.004 0.000 0.749 48 L CB 0.413 42.469 42.059 -0.005 0.000 0.901 48 L HN 0.489 nan 8.230 nan 0.000 0.433 49 V N 2.280 122.190 119.914 -0.007 0.000 2.276 49 V HA 0.227 4.347 4.120 0.000 0.000 0.268 49 V C -0.379 175.709 176.094 -0.010 0.000 1.032 49 V CA -0.713 61.582 62.300 -0.009 0.000 0.810 49 V CB 0.589 32.405 31.823 -0.012 0.000 1.060 49 V HN 0.293 nan 8.190 nan 0.000 0.446 50 Q N 4.426 124.222 119.800 -0.007 0.000 2.385 50 Q HA 0.032 4.372 4.340 0.000 0.000 0.273 50 Q C 0.445 176.440 176.000 -0.010 0.000 1.281 50 Q CA 0.396 56.195 55.803 -0.006 0.000 0.952 50 Q CB 0.263 28.999 28.738 -0.003 0.000 1.419 50 Q HN 0.621 nan 8.270 nan 0.000 0.472 51 K N 2.421 122.812 120.400 -0.014 0.000 2.916 51 K HA 0.080 4.400 4.320 0.000 0.000 0.320 51 K C 1.022 177.611 176.600 -0.017 0.000 1.032 51 K CA -0.086 56.189 56.287 -0.020 0.000 1.074 51 K CB 0.174 32.657 32.500 -0.028 0.000 1.192 51 K HN 0.617 nan 8.250 nan 0.000 0.468 52 N N -1.719 116.966 118.700 -0.024 0.000 1.850 52 N HA -0.016 4.725 4.740 0.000 0.000 0.230 52 N C -1.017 174.477 175.510 -0.027 0.000 1.419 52 N CA -0.016 53.024 53.050 -0.016 0.000 0.762 52 N CB 0.561 39.042 38.487 -0.009 0.000 1.047 52 N HN 0.123 nan 8.380 nan 0.000 0.503 53 V N 2.032 121.914 119.914 -0.054 0.000 2.340 53 V HA 0.397 4.517 4.120 0.000 0.000 0.277 53 V C -0.026 175.966 176.094 -0.170 0.000 1.017 53 V CA -0.446 61.798 62.300 -0.093 0.000 0.820 53 V CB 0.911 32.689 31.823 -0.075 0.000 1.028 53 V HN 0.065 nan 8.190 nan 0.000 0.436 54 T N 3.037 117.420 114.554 -0.286 0.000 2.926 54 T HA 0.340 4.690 4.350 0.000 0.000 0.307 54 T C 0.278 174.676 174.700 -0.504 0.000 1.059 54 T CA 0.271 62.131 62.100 -0.401 0.000 1.122 54 T CB 1.135 69.674 68.868 -0.548 0.000 0.972 54 T HN 0.687 nan 8.240 nan 0.000 0.545 55 S N 1.583 117.088 115.700 -0.326 0.000 2.575 55 S HA 0.379 4.849 4.470 0.000 0.000 0.278 55 S C -1.353 173.144 174.600 -0.172 0.000 1.139 55 S CA -0.871 57.176 58.200 -0.255 0.000 0.954 55 S CB 0.889 63.996 63.200 -0.154 0.000 1.054 55 S HN 0.665 nan 8.310 nan 0.000 0.483 56 E N 2.245 122.368 120.200 -0.129 0.000 2.158 56 E HA 0.586 4.936 4.350 0.000 0.000 0.271 56 E C -1.143 175.399 176.600 -0.098 0.000 0.911 56 E CA -0.751 55.615 56.400 -0.057 0.000 0.767 56 E CB 1.726 31.462 29.700 0.061 0.000 1.120 56 E HN 0.565 nan 8.360 nan 0.000 0.405 57 S N 0.844 116.460 115.700 -0.139 0.000 2.689 57 S HA 0.354 4.824 4.470 0.000 0.000 0.274 57 S C -0.308 174.172 174.600 -0.199 0.000 1.176 57 S CA -1.059 57.032 58.200 -0.181 0.000 1.014 57 S CB 1.127 64.186 63.200 -0.237 0.000 1.071 57 S HN 0.438 nan 8.310 nan 0.000 0.478 58 T N -0.222 114.256 114.554 -0.125 0.000 2.928 58 T HA 0.795 5.145 4.350 0.000 0.000 0.284 58 T C -0.088 174.552 174.700 -0.100 0.000 1.008 58 T CA -0.698 61.334 62.100 -0.112 0.000 1.057 58 T CB 0.680 69.518 68.868 -0.050 0.000 1.018 58 T HN 0.867 nan 8.240 nan 0.000 0.493 59 c N 1.289 119.837 118.600 -0.087 0.000 2.686 59 c HA 0.549 5.119 4.570 0.000 0.000 0.318 59 c C 0.778 174.865 174.090 -0.005 0.000 1.160 59 c CA -1.419 54.887 56.329 -0.038 0.000 1.396 59 c CB 0.611 43.106 42.510 -0.025 0.000 1.924 59 c HN 1.269 nan 8.230 nan 0.000 0.471 60 c N 4.421 123.031 118.600 0.017 0.000 2.519 60 c HA 0.464 5.034 4.570 0.000 0.000 0.402 60 c C 0.479 174.608 174.090 0.064 0.000 1.475 60 c CA 0.755 57.110 56.329 0.044 0.000 1.504 60 c CB -2.141 40.398 42.510 0.049 0.000 2.454 60 c HN 0.939 nan 8.230 nan 0.000 0.615 61 V N 4.476 124.450 119.914 0.100 0.000 3.049 61 V HA 0.893 5.013 4.120 0.000 0.000 0.309 61 V C -0.001 176.171 176.094 0.130 0.000 1.148 61 V CA -0.391 61.977 62.300 0.112 0.000 0.990 61 V CB 1.299 33.213 31.823 0.152 0.000 1.039 61 V HN 1.311 nan 8.190 nan 0.000 0.430 62 A N 3.130 125.919 122.820 -0.051 0.000 2.401 62 A HA 0.564 4.884 4.320 0.000 0.000 0.259 62 A C 0.892 178.427 177.584 -0.082 0.000 1.103 62 A CA 0.230 52.157 52.037 -0.182 0.000 0.789 62 A CB 0.467 19.041 19.000 -0.710 0.000 1.035 62 A HN 1.266 nan 8.150 nan 0.000 0.491 63 K N 0.694 120.990 120.400 -0.173 0.000 2.354 63 K HA 0.139 4.459 4.320 0.000 0.000 0.194 63 K C -0.010 176.509 176.600 -0.135 0.000 1.045 63 K CA 0.863 56.959 56.287 -0.319 0.000 1.026 63 K CB 0.283 32.231 32.500 -0.920 0.000 0.866 63 K HN 0.621 nan 8.250 nan 0.000 0.530 64 S N 0.493 116.152 115.700 -0.068 0.000 2.619 64 S HA 0.491 4.961 4.470 0.000 0.000 0.280 64 S C -1.246 173.383 174.600 0.049 0.000 1.150 64 S CA -0.915 57.256 58.200 -0.049 0.000 0.978 64 S CB 0.654 63.811 63.200 -0.071 0.000 1.041 64 S HN 0.350 nan 8.310 nan 0.000 0.485 65 Y N -0.001 120.271 120.300 -0.047 0.000 2.362 65 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 65 Y C -1.020 174.896 175.900 0.026 0.000 1.083 65 Y CA -1.020 57.089 58.100 0.015 0.000 1.073 65 Y CB 0.701 39.175 38.460 0.023 0.000 1.211 65 Y HN 0.665 nan 8.280 nan 0.000 0.433 66 N N 3.478 122.203 118.700 0.042 0.000 2.493 66 N HA 0.415 5.155 4.740 0.000 0.000 0.275 66 N C -1.019 174.557 175.510 0.110 0.000 1.186 66 N CA -0.770 52.272 53.050 -0.012 0.000 0.978 66 N CB 1.026 39.517 38.487 0.007 0.000 1.184 66 N HN 0.714 nan 8.380 nan 0.000 0.487 67 R N 1.204 121.744 120.500 0.068 0.000 2.265 67 R HA 0.350 4.690 4.340 0.000 0.000 0.328 67 R C -0.293 176.037 176.300 0.049 0.000 0.969 67 R CA -0.657 55.504 56.100 0.102 0.000 0.832 67 R CB 1.273 31.637 30.300 0.108 0.000 1.139 67 R HN 0.335 nan 8.270 nan 0.000 0.457 68 V N -0.761 119.177 119.914 0.041 0.000 3.166 68 V HA 0.710 4.830 4.120 0.000 0.000 0.317 68 V C -0.247 175.849 176.094 0.002 0.000 1.136 68 V CA -0.719 61.591 62.300 0.016 0.000 1.035 68 V CB 2.310 34.143 31.823 0.016 0.000 1.110 68 V HN 0.656 nan 8.190 nan 0.000 0.450 69 T N 1.589 116.133 114.554 -0.017 0.000 2.807 69 T HA 0.739 5.089 4.350 0.000 0.000 0.279 69 T C -0.191 174.464 174.700 -0.076 0.000 0.993 69 T CA -0.440 61.632 62.100 -0.048 0.000 0.970 69 T CB 1.278 70.112 68.868 -0.056 0.000 0.950 69 T HN 1.257 nan 8.240 nan 0.000 0.441 70 V N 1.493 121.328 119.914 -0.132 0.000 2.975 70 V HA 0.443 4.563 4.120 0.000 0.000 0.318 70 V C 1.797 177.723 176.094 -0.280 0.000 1.077 70 V CA -1.273 60.944 62.300 -0.139 0.000 1.000 70 V CB 0.963 32.784 31.823 -0.003 0.000 1.066 70 V HN 0.884 nan 8.190 nan 0.000 0.452 71 M N 1.279 120.765 119.600 -0.191 0.000 2.168 71 M HA -0.182 4.298 4.480 0.000 0.000 0.248 71 M C 1.252 177.378 176.300 -0.291 0.000 1.086 71 M CA 2.550 57.735 55.300 -0.192 0.000 1.070 71 M CB -0.489 32.038 32.600 -0.121 0.000 1.332 71 M HN 1.004 nan 8.290 nan 0.000 0.399 72 G N -0.935 107.549 108.800 -0.528 0.000 2.393 72 G HA2 0.415 4.375 3.960 0.000 0.000 0.311 72 G HA3 0.415 4.375 3.960 0.000 0.000 0.311 72 G C 0.934 175.259 174.900 -0.958 0.000 1.067 72 G CA 0.024 44.767 45.100 -0.596 0.000 1.000 72 G HN 0.582 nan 8.290 nan 0.000 0.422 73 G N 4.333 112.887 108.800 -0.411 0.000 3.282 73 G HA2 -0.407 3.553 3.960 0.000 0.000 0.358 73 G HA3 -0.407 3.553 3.960 0.000 0.000 0.358 73 G C 0.984 175.715 174.900 -0.282 0.000 1.920 73 G CA 1.405 46.348 45.100 -0.261 0.000 2.137 73 G HN 1.376 nan 8.290 nan 0.000 0.942 74 F N 1.848 121.807 119.950 0.015 0.000 2.642 74 F HA 0.396 4.923 4.527 0.000 0.000 0.371 74 F C 0.750 176.547 175.800 -0.005 0.000 1.120 74 F CA -0.291 57.716 58.000 0.011 0.000 1.331 74 F CB 0.161 39.178 39.000 0.028 0.000 1.044 74 F HN 0.597 nan 8.300 nan 0.000 0.594 75 K N 3.562 124.078 120.400 0.194 0.000 2.164 75 K HA 0.773 5.094 4.320 0.000 0.000 0.258 75 K C -0.883 175.760 176.600 0.073 0.000 0.951 75 K CA -0.898 55.445 56.287 0.092 0.000 0.844 75 K CB 2.088 34.611 32.500 0.038 0.000 1.099 75 K HN 0.741 nan 8.250 nan 0.000 0.435 76 V N -1.511 118.395 119.914 -0.013 0.000 3.204 76 V HA 0.475 4.595 4.120 0.000 0.000 0.316 76 V C -0.619 175.435 176.094 -0.067 0.000 1.160 76 V CA -1.131 61.085 62.300 -0.140 0.000 1.044 76 V CB 1.435 33.025 31.823 -0.388 0.000 1.136 76 V HN 0.883 nan 8.190 nan 0.000 0.455 77 E N 1.901 122.046 120.200 -0.093 0.000 2.174 77 E HA 0.372 4.722 4.350 0.000 0.000 0.282 77 E C -1.092 175.519 176.600 0.018 0.000 0.992 77 E CA -0.468 55.957 56.400 0.041 0.000 0.803 77 E CB 1.323 31.031 29.700 0.013 0.000 1.090 77 E HN 0.664 nan 8.360 nan 0.000 0.396 78 N N 2.299 121.091 118.700 0.153 0.000 2.424 78 N HA 0.112 4.852 4.740 0.000 0.000 0.271 78 N C -1.371 174.322 175.510 0.305 0.000 0.985 78 N CA -0.347 52.771 53.050 0.114 0.000 0.921 78 N CB 0.620 39.161 38.487 0.090 0.000 1.149 78 N HN 0.455 nan 8.380 nan 0.000 0.492 79 H N 1.715 120.837 119.070 0.087 0.000 2.580 79 H HA 0.205 4.761 4.556 0.000 0.000 0.322 79 H C 0.393 175.763 175.328 0.070 0.000 1.082 79 H CA -0.407 55.698 56.048 0.096 0.000 1.383 79 H CB 1.208 31.012 29.762 0.069 0.000 1.450 79 H HN 0.526 nan 8.280 nan 0.000 0.505 80 T N 1.387 116.040 114.554 0.166 0.000 2.990 80 T HA 0.324 4.674 4.350 0.000 0.000 0.250 80 T C 0.466 175.197 174.700 0.053 0.000 1.041 80 T CA 0.119 62.270 62.100 0.084 0.000 1.010 80 T CB 0.597 69.491 68.868 0.043 0.000 1.003 80 T HN 0.703 nan 8.240 nan 0.000 0.499 81 A N 0.173 123.018 122.820 0.042 0.000 2.608 81 A HA 0.646 4.967 4.320 0.000 0.000 0.292 81 A C -1.525 176.062 177.584 0.005 0.000 1.066 81 A CA -0.867 51.178 52.037 0.012 0.000 0.676 81 A CB 0.895 19.877 19.000 -0.031 0.000 1.277 81 A HN 0.314 nan 8.150 nan 0.000 0.413 82 c N 1.929 120.550 118.600 0.035 0.000 2.547 82 c HA 0.954 5.524 4.570 0.000 0.000 0.313 82 c C -1.026 173.161 174.090 0.162 0.000 1.191 82 c CA -0.441 55.939 56.329 0.085 0.000 1.474 82 c CB 1.359 43.929 42.510 0.099 0.000 2.081 82 c HN 1.109 nan 8.230 nan 0.000 0.476 83 H N -0.749 118.337 119.070 0.027 0.000 2.954 83 H HA 0.432 4.988 4.556 0.000 0.000 0.361 83 H C -1.063 174.284 175.328 0.031 0.000 1.122 83 H CA -1.270 54.795 56.048 0.029 0.000 1.217 83 H CB -0.074 29.705 29.762 0.028 0.000 1.776 83 H HN 0.655 nan 8.280 nan 0.000 0.533 84 c N 3.399 121.973 118.600 -0.043 0.000 2.657 84 c HA 0.538 5.108 4.570 0.000 0.000 0.404 84 c C 0.543 174.456 174.090 -0.295 0.000 1.369 84 c CA 0.485 56.749 56.329 -0.110 0.000 1.665 84 c CB -1.534 40.956 42.510 -0.034 0.000 2.453 84 c HN 0.741 nan 8.230 nan 0.000 0.599 85 S N 0.917 116.440 115.700 -0.295 0.000 2.732 85 S HA 0.504 4.974 4.470 0.000 0.000 0.293 85 S C -0.488 174.009 174.600 -0.172 0.000 1.159 85 S CA -0.647 57.369 58.200 -0.308 0.000 0.847 85 S CB 1.272 64.181 63.200 -0.485 0.000 1.169 85 S HN 0.721 nan 8.310 nan 0.000 0.501 86 T N 1.214 115.668 114.554 -0.166 0.000 2.709 86 T HA -0.022 4.328 4.350 0.000 0.000 0.269 86 T C 0.351 174.799 174.700 -0.419 0.000 1.008 86 T CA 0.064 61.990 62.100 -0.290 0.000 1.194 86 T CB -0.939 67.733 68.868 -0.326 0.000 0.986 86 T HN 0.586 nan 8.240 nan 0.000 0.508 87 c N 4.185 122.544 118.600 -0.402 0.000 2.637 87 c HA 0.304 4.874 4.570 0.000 0.000 0.418 87 c C 0.827 174.770 174.090 -0.246 0.000 1.319 87 c CA -0.235 55.915 56.329 -0.298 0.000 1.949 87 c CB -0.912 41.285 42.510 -0.522 0.000 2.639 87 c HN 0.972 nan 8.230 nan 0.000 0.594 88 Y N 1.378 121.878 120.300 0.334 0.000 2.499 88 Y HA 0.250 4.800 4.550 0.000 0.000 0.253 88 Y C 0.742 176.642 175.900 -0.000 0.000 1.105 88 Y CA 0.075 58.320 58.100 0.242 0.000 1.240 88 Y CB 0.008 38.571 38.460 0.172 0.000 1.289 88 Y HN 0.736 nan 8.280 nan 0.000 0.534 89 Y N -1.443 119.074 120.300 0.361 0.000 2.557 89 Y HA 0.123 4.673 4.550 0.000 0.000 0.247 89 Y C 1.715 177.683 175.900 0.113 0.000 1.164 89 Y CA -0.668 57.527 58.100 0.158 0.000 1.218 89 Y CB -0.523 38.011 38.460 0.123 0.000 1.210 89 Y HN 0.330 nan 8.280 nan 0.000 0.529 90 H N -1.154 117.971 119.070 0.091 0.000 2.357 90 H HA 0.041 4.597 4.556 0.000 0.000 0.301 90 H C 0.385 175.716 175.328 0.006 0.000 1.082 90 H CA 0.378 56.449 56.048 0.037 0.000 1.342 90 H CB -0.198 29.562 29.762 -0.004 0.000 1.389 90 H HN -0.166 nan 8.280 nan 0.000 0.511 91 K N 1.949 122.074 120.400 -0.460 0.000 2.491 91 K HA 0.103 4.423 4.320 0.000 0.000 0.279 91 K C -0.205 176.305 176.600 -0.151 0.000 1.026 91 K CA 0.142 56.231 56.287 -0.329 0.000 1.070 91 K CB 1.414 33.673 32.500 -0.401 0.000 0.887 91 K HN 0.236 nan 8.250 nan 0.000 0.481 92 S N 0.000 115.649 115.700 -0.085 0.000 2.498 92 S HA 0.000 4.470 4.470 0.000 0.000 0.327 92 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 92 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517