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 1nc7_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXNGARKWFF PDGYIPNGKR GYLVSHESLC IXNTGDETAK IRITFLFEDS DATA SEQUENCE KPVVHEVEIS PXKSLHLRLD KLGIPKCKPY SIXAESNVPV VXQLSRLDVG DATA SEQUENCE KNHYTLXTTI GYWEEG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.001 0.000 0.993 0 H CA 0.000 56.049 56.048 0.002 0.000 1.023 0 H CB 0.000 29.764 29.762 0.004 0.000 1.292 3 G N 0.097 108.887 108.800 -0.017 0.000 2.447 3 G HA2 0.468 4.428 3.960 -0.001 0.000 0.220 3 G HA3 0.468 4.428 3.960 -0.001 0.000 0.220 3 G C -1.561 173.383 174.900 0.074 0.000 1.261 3 G CA -0.232 44.908 45.100 0.067 0.000 1.000 3 G HN 1.111 nan 8.290 nan 0.000 0.515 4 A N -1.201 121.756 122.820 0.228 0.000 2.527 4 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 4 A C 0.755 178.455 177.584 0.194 0.000 1.117 4 A CA 0.221 52.306 52.037 0.079 0.000 0.723 4 A CB 1.543 20.407 19.000 -0.228 0.000 1.313 4 A HN 0.887 nan 8.150 nan 0.000 0.411 5 R N -0.243 120.300 120.500 0.072 0.000 2.210 5 R HA 0.097 4.437 4.340 -0.001 0.000 0.203 5 R C -0.293 176.058 176.300 0.084 0.000 1.010 5 R CA 0.831 56.992 56.100 0.101 0.000 1.008 5 R CB 0.097 30.433 30.300 0.060 0.000 0.923 5 R HN 0.552 nan 8.270 nan 0.000 0.469 6 K N -0.046 120.320 120.400 -0.057 0.000 2.397 6 K HA 0.252 4.572 4.320 -0.001 0.000 0.253 6 K C -1.508 174.825 176.600 -0.446 0.000 0.932 6 K CA -0.479 55.717 56.287 -0.151 0.000 0.795 6 K CB 1.883 34.368 32.500 -0.026 0.000 1.159 6 K HN -0.146 nan 8.250 nan 0.000 0.424 7 W N 2.347 123.410 121.300 -0.396 0.000 2.915 7 W HA 0.496 5.155 4.660 -0.000 0.000 0.337 7 W C -0.895 175.217 176.519 -0.678 0.000 1.102 7 W CA -0.442 56.725 57.345 -0.297 0.000 1.224 7 W CB 1.218 30.640 29.460 -0.062 0.000 1.416 7 W HN 0.376 nan 8.180 nan 0.000 0.503 8 F N 2.427 122.331 119.950 -0.076 0.000 2.547 8 F HA 0.583 5.110 4.527 -0.001 0.000 0.316 8 F C -0.881 174.665 175.800 -0.423 0.000 1.121 8 F CA -1.008 56.937 58.000 -0.092 0.000 0.911 8 F CB 1.326 40.355 39.000 0.049 0.000 1.179 8 F HN -0.028 nan 8.300 nan 0.000 0.443 9 F N 3.299 123.405 119.950 0.261 0.000 2.646 9 F HA 0.388 4.915 4.527 -0.001 0.000 0.364 9 F C -2.093 173.772 175.800 0.108 0.000 1.137 9 F CA -1.896 56.206 58.000 0.171 0.000 1.085 9 F CB 1.460 40.533 39.000 0.122 0.000 1.331 9 F HN 0.207 nan 8.300 nan 0.000 0.472 10 P HA -0.134 nan 4.420 nan 0.000 0.218 10 P C 0.130 177.465 177.300 0.058 0.000 1.149 10 P CA 1.200 64.361 63.100 0.101 0.000 0.817 10 P CB 0.302 32.026 31.700 0.042 0.000 0.785 11 D N 0.241 120.679 120.400 0.063 0.000 2.500 11 D HA 0.308 4.948 4.640 -0.001 0.000 0.219 11 D C -0.099 176.139 176.300 -0.102 0.000 1.137 11 D CA -0.326 53.663 54.000 -0.018 0.000 0.946 11 D CB -0.456 40.343 40.800 -0.002 0.000 1.022 11 D HN -0.078 nan 8.370 nan 0.000 0.518 12 G N 2.142 110.743 108.800 -0.331 0.000 2.415 12 G HA2 0.519 4.479 3.960 -0.001 0.000 0.327 12 G HA3 0.519 4.479 3.960 -0.001 0.000 0.327 12 G C -1.632 172.711 174.900 -0.930 0.000 1.182 12 G CA -0.588 43.986 45.100 -0.877 0.000 0.924 12 G HN 0.321 nan 8.290 nan 0.000 0.470 13 Y N 2.275 122.189 120.300 -0.643 0.000 2.337 13 Y HA 0.315 4.865 4.550 -0.001 0.000 0.318 13 Y C -1.468 174.468 175.900 0.059 0.000 1.258 13 Y CA -1.166 56.828 58.100 -0.176 0.000 1.132 13 Y CB 1.206 39.598 38.460 -0.112 0.000 1.307 13 Y HN 0.429 nan 8.280 nan 0.000 0.428 14 I N 8.453 128.920 120.570 -0.171 0.000 2.306 14 I HA 0.322 4.492 4.170 -0.001 0.000 0.288 14 I C -2.383 173.548 176.117 -0.311 0.000 1.036 14 I CA -2.484 58.754 61.300 -0.104 0.000 1.221 14 I CB 0.738 38.733 38.000 -0.008 0.000 1.385 14 I HN 0.431 nan 8.210 nan 0.000 0.472 15 P HA 0.124 nan 4.420 nan 0.000 0.272 15 P C 0.517 177.812 177.300 -0.010 0.000 1.230 15 P CA -0.116 62.997 63.100 0.021 0.000 0.788 15 P CB 0.618 32.416 31.700 0.164 0.000 0.949 16 N N 0.006 118.720 118.700 0.025 0.000 2.236 16 N HA 0.035 4.775 4.740 -0.001 0.000 0.196 16 N C 0.614 176.147 175.510 0.038 0.000 1.114 16 N CA -0.038 53.022 53.050 0.017 0.000 0.859 16 N CB -0.262 38.233 38.487 0.012 0.000 0.982 16 N HN 0.398 nan 8.380 nan 0.000 0.493 17 G N 0.945 109.785 108.800 0.068 0.000 2.441 17 G HA2 0.279 4.238 3.960 -0.001 0.000 0.243 17 G HA3 0.279 4.238 3.960 -0.001 0.000 0.243 17 G C -0.250 174.649 174.900 -0.002 0.000 1.281 17 G CA -0.126 45.007 45.100 0.055 0.000 0.854 17 G HN 0.107 nan 8.290 nan 0.000 0.560 18 K N 1.011 121.399 120.400 -0.020 0.000 2.375 18 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 18 K C -0.562 176.005 176.600 -0.055 0.000 0.942 18 K CA -0.992 55.277 56.287 -0.029 0.000 0.806 18 K CB 2.864 35.356 32.500 -0.013 0.000 1.227 18 K HN 0.593 nan 8.250 nan 0.000 0.430 19 R N 0.808 121.279 120.500 -0.048 0.000 2.607 19 R HA 0.326 4.665 4.340 -0.001 0.000 0.278 19 R C 0.311 176.590 176.300 -0.034 0.000 1.637 19 R CA 0.433 56.507 56.100 -0.042 0.000 1.325 19 R CB 0.221 30.505 30.300 -0.026 0.000 1.211 19 R HN 0.924 nan 8.270 nan 0.000 0.565 20 G N 2.618 111.363 108.800 -0.092 0.000 2.565 20 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.295 20 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.295 20 G C 0.037 174.806 174.900 -0.218 0.000 1.165 20 G CA 0.673 45.649 45.100 -0.207 0.000 0.977 20 G HN 0.568 nan 8.290 nan 0.000 0.546 21 Y N 0.303 120.613 120.300 0.016 0.000 2.482 21 Y HA 0.527 5.077 4.550 -0.000 0.000 0.270 21 Y C 1.538 177.447 175.900 0.015 0.000 1.152 21 Y CA 0.393 58.500 58.100 0.012 0.000 1.292 21 Y CB 0.052 38.519 38.460 0.010 0.000 1.070 21 Y HN 0.425 nan 8.280 nan 0.000 0.528 22 L N 0.321 121.629 121.223 0.142 0.000 2.305 22 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 22 L C -0.412 176.495 176.870 0.062 0.000 1.085 22 L CA -0.552 54.350 54.840 0.104 0.000 0.813 22 L CB 1.050 43.170 42.059 0.101 0.000 1.157 22 L HN -0.137 nan 8.230 nan 0.000 0.436 23 V N 4.795 124.760 119.914 0.085 0.000 2.769 23 V HA 0.570 4.690 4.120 -0.001 0.000 0.312 23 V C 0.066 176.235 176.094 0.124 0.000 1.061 23 V CA -0.457 61.887 62.300 0.074 0.000 0.931 23 V CB 2.368 34.231 31.823 0.067 0.000 1.010 23 V HN 0.946 nan 8.190 nan 0.000 0.433 24 S N 4.681 120.404 115.700 0.039 0.000 2.568 24 S HA 0.464 4.934 4.470 -0.001 0.000 0.282 24 S C -0.493 174.153 174.600 0.077 0.000 1.338 24 S CA 0.472 58.662 58.200 -0.017 0.000 1.045 24 S CB 0.055 63.252 63.200 -0.004 0.000 0.873 24 S HN 1.210 nan 8.310 nan 0.000 0.516 25 H N -0.766 118.294 119.070 -0.016 0.000 2.887 25 H HA 0.622 5.178 4.556 -0.001 0.000 0.290 25 H C -1.631 173.705 175.328 0.015 0.000 1.429 25 H CA -1.077 54.971 56.048 -0.000 0.000 1.137 25 H CB 0.734 30.490 29.762 -0.009 0.000 1.824 25 H HN 0.469 nan 8.280 nan 0.000 0.520 26 E N 0.269 120.579 120.200 0.183 0.000 2.266 26 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 26 E C -1.127 175.586 176.600 0.188 0.000 0.879 26 E CA -1.242 55.227 56.400 0.115 0.000 0.762 26 E CB 2.474 32.249 29.700 0.124 0.000 1.199 26 E HN 0.509 nan 8.360 nan 0.000 0.422 27 S N 2.065 117.829 115.700 0.106 0.000 2.530 27 S HA 0.277 4.747 4.470 -0.001 0.000 0.322 27 S C -0.846 173.695 174.600 -0.099 0.000 1.085 27 S CA -0.647 57.584 58.200 0.052 0.000 1.096 27 S CB 0.629 63.885 63.200 0.094 0.000 0.988 27 S HN 0.332 nan 8.310 nan 0.000 0.466 28 L N 4.745 125.896 121.223 -0.119 0.000 2.268 28 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 28 L C -0.815 175.914 176.870 -0.235 0.000 1.064 28 L CA -0.292 54.406 54.840 -0.237 0.000 0.824 28 L CB -0.518 41.434 42.059 -0.179 0.000 1.202 28 L HN 0.676 nan 8.230 nan 0.000 0.433 29 C N 6.205 125.309 119.300 -0.327 0.000 2.347 29 C HA 0.618 5.078 4.460 -0.001 0.000 0.353 29 C C 0.604 175.414 174.990 -0.300 0.000 1.273 29 C CA -0.787 57.994 59.018 -0.395 0.000 1.861 29 C CB -0.615 26.750 27.740 -0.625 0.000 2.420 29 C HN 0.760 nan 8.230 nan 0.000 0.542 33 T N -0.615 113.911 114.554 -0.047 0.000 3.107 33 T HA 0.350 4.700 4.350 -0.001 0.000 0.249 33 T C 0.983 175.646 174.700 -0.062 0.000 1.096 33 T CA 0.428 62.496 62.100 -0.053 0.000 1.012 33 T CB -0.010 68.821 68.868 -0.063 0.000 0.977 33 T HN 0.418 nan 8.240 nan 0.000 0.527 34 G N 1.587 110.355 108.800 -0.052 0.000 2.563 34 G HA2 0.400 4.360 3.960 -0.001 0.000 0.283 34 G HA3 0.400 4.360 3.960 -0.001 0.000 0.283 34 G C 0.213 175.098 174.900 -0.025 0.000 1.309 34 G CA -0.103 44.965 45.100 -0.053 0.000 1.022 34 G HN 0.397 nan 8.290 nan 0.000 0.501 35 D N -2.213 118.185 120.400 -0.004 0.000 2.349 35 D HA 0.063 4.703 4.640 -0.001 0.000 0.214 35 D C 0.606 176.917 176.300 0.018 0.000 1.063 35 D CA 0.044 54.052 54.000 0.014 0.000 0.847 35 D CB 0.462 41.284 40.800 0.037 0.000 0.933 35 D HN 0.465 nan 8.370 nan 0.000 0.513 36 E N -0.002 120.209 120.200 0.018 0.000 2.238 36 E HA 0.313 4.662 4.350 -0.001 0.000 0.267 36 E C -0.803 175.805 176.600 0.013 0.000 0.887 36 E CA -0.763 55.648 56.400 0.019 0.000 0.769 36 E CB 1.255 30.972 29.700 0.027 0.000 1.187 36 E HN -0.141 nan 8.360 nan 0.000 0.416 37 T N 2.169 116.730 114.554 0.012 0.000 2.908 37 T HA 0.218 4.568 4.350 -0.001 0.000 0.301 37 T C -0.159 174.549 174.700 0.014 0.000 1.019 37 T CA 0.196 62.302 62.100 0.010 0.000 1.152 37 T CB 0.621 69.495 68.868 0.010 0.000 0.966 37 T HN 0.489 nan 8.240 nan 0.000 0.540 38 A N 4.597 127.424 122.820 0.012 0.000 2.289 38 A HA 0.486 4.806 4.320 -0.001 0.000 0.298 38 A C 0.216 177.811 177.584 0.019 0.000 1.208 38 A CA -0.744 51.303 52.037 0.017 0.000 0.845 38 A CB 0.393 19.401 19.000 0.013 0.000 1.125 38 A HN 0.601 nan 8.150 nan 0.000 0.517 39 K N 3.258 123.672 120.400 0.024 0.000 2.263 39 K HA 0.488 4.808 4.320 -0.001 0.000 0.272 39 K C -1.005 175.612 176.600 0.030 0.000 1.033 39 K CA 0.143 56.445 56.287 0.026 0.000 0.884 39 K CB 1.205 33.720 32.500 0.025 0.000 1.107 39 K HN 0.641 nan 8.250 nan 0.000 0.460 40 I N 2.415 123.003 120.570 0.030 0.000 2.406 40 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 40 I C 0.185 176.325 176.117 0.038 0.000 0.999 40 I CA -0.932 60.387 61.300 0.032 0.000 1.124 40 I CB 1.879 39.894 38.000 0.025 0.000 1.289 40 I HN 0.297 nan 8.210 nan 0.000 0.441 41 R N 7.040 127.559 120.500 0.032 0.000 2.229 41 R HA 0.610 4.950 4.340 -0.001 0.000 0.332 41 R C -1.225 175.085 176.300 0.017 0.000 0.989 41 R CA -0.412 55.711 56.100 0.038 0.000 0.842 41 R CB 0.790 31.109 30.300 0.033 0.000 1.119 41 R HN 0.615 nan 8.270 nan 0.000 0.456 42 I N 4.273 124.865 120.570 0.038 0.000 2.328 42 I HA 0.220 4.390 4.170 -0.001 0.000 0.287 42 I C -0.280 175.798 176.117 -0.065 0.000 1.012 42 I CA -0.555 60.709 61.300 -0.061 0.000 1.195 42 I CB 2.011 39.971 38.000 -0.068 0.000 1.350 42 I HN 0.552 nan 8.210 nan 0.000 0.464 43 T N 6.348 120.813 114.554 -0.148 0.000 2.767 43 T HA 0.487 4.837 4.350 -0.001 0.000 0.284 43 T C -0.444 174.122 174.700 -0.224 0.000 0.973 43 T CA -0.211 61.857 62.100 -0.054 0.000 0.996 43 T CB 0.471 69.342 68.868 0.004 0.000 0.927 43 T HN 0.111 nan 8.240 nan 0.000 0.456 44 F N 3.069 123.022 119.950 0.005 0.000 2.404 44 F HA 0.497 5.023 4.527 -0.001 0.000 0.354 44 F C 0.205 175.834 175.800 -0.286 0.000 1.122 44 F CA -0.997 56.899 58.000 -0.174 0.000 1.080 44 F CB 0.850 39.681 39.000 -0.282 0.000 1.131 44 F HN 0.199 nan 8.300 nan 0.000 0.471 45 L N 3.962 125.077 121.223 -0.180 0.000 2.331 45 L HA 0.576 4.916 4.340 -0.001 0.000 0.275 45 L C -0.771 175.873 176.870 -0.377 0.000 1.022 45 L CA -0.671 54.090 54.840 -0.130 0.000 0.812 45 L CB 1.394 43.464 42.059 0.019 0.000 1.257 45 L HN 0.469 nan 8.230 nan 0.000 0.435 46 F N -0.383 119.685 119.950 0.197 0.000 2.661 46 F HA 0.350 4.877 4.527 -0.000 0.000 0.347 46 F C 1.334 177.216 175.800 0.136 0.000 1.086 46 F CA -0.666 57.447 58.000 0.188 0.000 1.016 46 F CB 1.065 40.157 39.000 0.154 0.000 1.368 46 F HN 0.456 nan 8.300 nan 0.000 0.505 47 E N 0.069 120.467 120.200 0.330 0.000 2.112 47 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 47 E C 0.165 176.863 176.600 0.163 0.000 0.979 47 E CA 1.421 57.939 56.400 0.197 0.000 0.814 47 E CB 0.064 29.862 29.700 0.163 0.000 0.762 47 E HN 0.619 nan 8.360 nan 0.000 0.460 48 D N -0.531 119.973 120.400 0.173 0.000 2.636 48 D HA 0.129 4.768 4.640 -0.001 0.000 0.270 48 D C -0.164 176.194 176.300 0.097 0.000 1.430 48 D CA -0.111 53.957 54.000 0.113 0.000 0.796 48 D CB 0.507 41.353 40.800 0.078 0.000 1.117 48 D HN -0.194 nan 8.370 nan 0.000 0.480 49 S N -0.160 115.627 115.700 0.145 0.000 2.634 49 S HA 0.438 4.907 4.470 -0.001 0.000 0.296 49 S C -0.149 174.559 174.600 0.180 0.000 1.104 49 S CA -0.817 57.428 58.200 0.075 0.000 0.920 49 S CB 2.749 65.874 63.200 -0.125 0.000 1.111 49 S HN 0.020 nan 8.310 nan 0.000 0.493 50 K N 1.058 121.534 120.400 0.127 0.000 2.138 50 K HA 0.380 4.699 4.320 -0.001 0.000 0.251 50 K C -2.506 174.270 176.600 0.293 0.000 1.015 50 K CA -1.603 54.786 56.287 0.170 0.000 0.917 50 K CB -0.138 32.421 32.500 0.099 0.000 1.021 50 K HN 0.294 nan 8.250 nan 0.000 0.485 51 P HA 0.046 nan 4.420 nan 0.000 0.270 51 P C -1.105 176.377 177.300 0.303 0.000 1.223 51 P CA -0.279 63.008 63.100 0.312 0.000 0.785 51 P CB 0.578 32.394 31.700 0.193 0.000 0.923 52 V N 2.298 122.447 119.914 0.390 0.000 2.638 52 V HA 0.352 4.472 4.120 -0.001 0.000 0.306 52 V C -0.254 176.055 176.094 0.358 0.000 1.052 52 V CA -0.597 61.892 62.300 0.315 0.000 0.885 52 V CB 2.299 34.334 31.823 0.353 0.000 0.999 52 V HN 0.198 nan 8.190 nan 0.000 0.424 53 V N 4.147 124.174 119.914 0.189 0.000 2.495 53 V HA 0.595 4.715 4.120 -0.001 0.000 0.298 53 V C -0.737 175.389 176.094 0.052 0.000 1.031 53 V CA -0.621 61.793 62.300 0.190 0.000 0.871 53 V CB 1.835 33.717 31.823 0.098 0.000 0.988 53 V HN 0.951 nan 8.190 nan 0.000 0.432 54 H N 1.524 120.710 119.070 0.193 0.000 2.771 54 H HA 0.718 5.274 4.556 -0.001 0.000 0.367 54 H C -0.709 174.677 175.328 0.096 0.000 1.172 54 H CA -0.704 55.431 56.048 0.146 0.000 1.186 54 H CB 1.813 31.701 29.762 0.209 0.000 1.790 54 H HN 0.648 nan 8.280 nan 0.000 0.556 55 E N 0.770 121.083 120.200 0.189 0.000 2.293 55 E HA 0.536 4.885 4.350 -0.001 0.000 0.270 55 E C -1.242 175.418 176.600 0.100 0.000 0.879 55 E CA -0.991 55.475 56.400 0.111 0.000 0.756 55 E CB 2.896 32.635 29.700 0.064 0.000 1.208 55 E HN 0.362 nan 8.360 nan 0.000 0.428 56 V N -1.031 118.925 119.914 0.070 0.000 3.188 56 V HA 0.641 4.761 4.120 -0.001 0.000 0.305 56 V C -1.041 175.073 176.094 0.033 0.000 1.232 56 V CA -0.837 61.493 62.300 0.051 0.000 1.043 56 V CB 2.256 34.106 31.823 0.045 0.000 1.068 56 V HN 0.677 nan 8.190 nan 0.000 0.439 57 E N 1.367 121.581 120.200 0.023 0.000 2.317 57 E HA 0.706 5.056 4.350 -0.001 0.000 0.270 57 E C -1.469 175.137 176.600 0.009 0.000 0.885 57 E CA -0.726 55.684 56.400 0.016 0.000 0.760 57 E CB 3.210 32.919 29.700 0.016 0.000 1.227 57 E HN 0.847 nan 8.360 nan 0.000 0.434 58 I N 1.439 122.011 120.570 0.005 0.000 2.512 58 I HA 0.287 4.456 4.170 -0.001 0.000 0.287 58 I C -0.707 175.409 176.117 -0.001 0.000 1.069 58 I CA -0.301 60.998 61.300 -0.001 0.000 1.056 58 I CB 1.472 39.465 38.000 -0.011 0.000 1.229 58 I HN 0.447 nan 8.210 nan 0.000 0.429 59 S N 7.547 123.246 115.700 -0.002 0.000 2.589 59 S HA 0.299 4.768 4.470 -0.001 0.000 0.265 59 S C -2.286 172.311 174.600 -0.005 0.000 1.342 59 S CA -0.608 57.591 58.200 -0.002 0.000 1.005 59 S CB 0.341 63.540 63.200 -0.002 0.000 0.909 59 S HN 0.510 nan 8.310 nan 0.000 0.555 63 S N 0.472 116.176 115.700 0.006 0.000 2.578 63 S HA 0.831 5.300 4.470 -0.001 0.000 0.301 63 S C -1.486 173.152 174.600 0.062 0.000 1.091 63 S CA -0.662 57.562 58.200 0.040 0.000 1.032 63 S CB 0.811 64.057 63.200 0.077 0.000 1.064 63 S HN 0.428 nan 8.310 nan 0.000 0.508 64 L N 3.749 125.034 121.223 0.103 0.000 2.528 64 L HA 0.526 4.866 4.340 -0.001 0.000 0.267 64 L C -1.951 175.015 176.870 0.159 0.000 0.961 64 L CA -0.123 54.777 54.840 0.099 0.000 0.866 64 L CB 1.581 43.654 42.059 0.024 0.000 1.248 64 L HN 0.802 nan 8.230 nan 0.000 0.404 65 H N 5.054 124.096 119.070 -0.046 0.000 2.724 65 H HA 0.481 5.037 4.556 -0.001 0.000 0.278 65 H C -0.662 174.640 175.328 -0.043 0.000 1.159 65 H CA -0.421 55.600 56.048 -0.045 0.000 1.254 65 H CB 1.008 30.750 29.762 -0.034 0.000 1.412 65 H HN 0.505 nan 8.280 nan 0.000 0.488 66 L N 3.770 125.008 121.223 0.026 0.000 2.315 66 L HA 0.257 4.597 4.340 -0.001 0.000 0.283 66 L C -0.022 176.852 176.870 0.007 0.000 1.089 66 L CA -0.269 54.576 54.840 0.008 0.000 0.833 66 L CB 0.229 42.284 42.059 -0.006 0.000 1.170 66 L HN 0.379 nan 8.230 nan 0.000 0.442 67 R N 6.287 126.782 120.500 -0.009 0.000 2.291 67 R HA 0.144 4.484 4.340 -0.001 0.000 0.333 67 R C 0.818 177.109 176.300 -0.015 0.000 1.082 67 R CA -0.044 56.041 56.100 -0.024 0.000 0.948 67 R CB 0.351 30.596 30.300 -0.092 0.000 1.009 67 R HN 0.814 nan 8.270 nan 0.000 0.460 68 L N 1.755 122.996 121.223 0.030 0.000 2.376 68 L HA -0.133 4.206 4.340 -0.001 0.000 0.219 68 L C 1.539 178.375 176.870 -0.057 0.000 1.133 68 L CA 0.897 55.742 54.840 0.009 0.000 0.816 68 L CB -0.232 41.904 42.059 0.129 0.000 0.933 68 L HN 0.523 nan 8.230 nan 0.000 0.449 69 D N -0.470 119.925 120.400 -0.009 0.000 2.363 69 D HA -0.117 4.522 4.640 -0.001 0.000 0.226 69 D C 0.998 177.261 176.300 -0.062 0.000 1.020 69 D CA 0.471 54.457 54.000 -0.024 0.000 0.892 69 D CB 0.050 40.872 40.800 0.037 0.000 0.900 69 D HN 0.191 nan 8.370 nan 0.000 0.531 70 K N 0.470 120.823 120.400 -0.080 0.000 2.514 70 K HA 0.284 4.604 4.320 -0.001 0.000 0.207 70 K C 0.997 177.540 176.600 -0.095 0.000 1.035 70 K CA -0.172 56.070 56.287 -0.074 0.000 1.113 70 K CB 0.912 33.376 32.500 -0.060 0.000 0.846 70 K HN 0.250 nan 8.250 nan 0.000 0.491 71 L N -0.680 120.443 121.223 -0.167 0.000 2.808 71 L HA 0.225 4.565 4.340 -0.001 0.000 0.246 71 L C 0.891 177.679 176.870 -0.137 0.000 1.153 71 L CA 0.138 54.840 54.840 -0.230 0.000 0.956 71 L CB 0.348 42.038 42.059 -0.615 0.000 1.270 71 L HN 0.364 nan 8.230 nan 0.000 0.528 72 G N 0.704 109.434 108.800 -0.117 0.000 2.157 72 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 72 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 72 G C 0.279 175.102 174.900 -0.128 0.000 0.979 72 G CA -0.411 44.641 45.100 -0.081 0.000 0.650 72 G HN 0.143 nan 8.290 nan 0.000 0.529 73 I N 1.683 122.120 120.570 -0.223 0.000 2.556 73 I HA 0.220 4.389 4.170 -0.001 0.000 0.284 73 I C -1.449 174.582 176.117 -0.143 0.000 1.114 73 I CA -2.456 58.693 61.300 -0.251 0.000 1.418 73 I CB 0.061 37.770 38.000 -0.484 0.000 1.394 73 I HN -0.095 nan 8.210 nan 0.000 0.552 74 P HA 0.085 nan 4.420 nan 0.000 0.265 74 P C -0.336 176.933 177.300 -0.051 0.000 1.193 74 P CA -0.024 63.029 63.100 -0.077 0.000 0.765 74 P CB 0.483 32.127 31.700 -0.093 0.000 0.823 75 K N 1.462 121.820 120.400 -0.071 0.000 2.202 75 K HA 0.181 4.500 4.320 -0.001 0.000 0.264 75 K C 0.140 176.643 176.600 -0.161 0.000 1.010 75 K CA -0.380 55.839 56.287 -0.115 0.000 0.940 75 K CB 0.196 32.643 32.500 -0.088 0.000 0.983 75 K HN 0.516 nan 8.250 nan 0.000 0.475 76 C N 1.141 120.200 119.300 -0.402 0.000 4.365 76 C HA -0.133 4.327 4.460 -0.001 0.000 0.299 76 C C 0.155 175.104 174.990 -0.069 0.000 1.409 76 C CA 0.690 59.451 59.018 -0.428 0.000 2.007 76 C CB -2.204 25.509 27.740 -0.044 0.000 1.264 76 C HN 0.790 nan 8.230 nan 0.000 0.777 77 K N 0.498 120.866 120.400 -0.052 0.000 2.579 77 K HA 0.446 4.766 4.320 -0.001 0.000 0.250 77 K C -2.691 174.172 176.600 0.438 0.000 0.952 77 K CA -1.556 54.874 56.287 0.237 0.000 0.857 77 K CB 1.478 34.102 32.500 0.207 0.000 1.123 77 K HN -0.071 nan 8.250 nan 0.000 0.433 78 P HA 0.011 nan 4.420 nan 0.000 0.265 78 P C -1.462 176.065 177.300 0.378 0.000 1.193 78 P CA 0.300 63.622 63.100 0.370 0.000 0.765 78 P CB 0.133 31.975 31.700 0.237 0.000 0.823 79 Y N -1.008 119.391 120.300 0.165 0.000 2.744 79 Y HA 0.793 5.342 4.550 -0.001 0.000 0.330 79 Y C -0.992 174.912 175.900 0.007 0.000 1.263 79 Y CA -1.153 56.921 58.100 -0.043 0.000 1.065 79 Y CB 0.547 38.857 38.460 -0.250 0.000 1.306 79 Y HN 0.182 nan 8.280 nan 0.000 0.459 80 S N 0.665 116.477 115.700 0.186 0.000 2.595 80 S HA 0.786 5.255 4.470 -0.001 0.000 0.281 80 S C -1.021 173.686 174.600 0.178 0.000 1.117 80 S CA -0.728 57.563 58.200 0.151 0.000 0.873 80 S CB 1.625 64.882 63.200 0.095 0.000 1.108 80 S HN 0.619 nan 8.310 nan 0.000 0.477 84 E N 0.996 121.173 120.200 -0.038 0.000 2.199 84 E HA 0.596 4.946 4.350 -0.001 0.000 0.265 84 E C -0.598 176.025 176.600 0.037 0.000 0.882 84 E CA -0.556 55.842 56.400 -0.003 0.000 0.759 84 E CB 2.165 31.860 29.700 -0.009 0.000 1.148 84 E HN 0.555 nan 8.360 nan 0.000 0.412 85 S N 1.562 117.301 115.700 0.066 0.000 2.621 85 S HA 0.181 4.650 4.470 -0.001 0.000 0.302 85 S C 0.827 175.460 174.600 0.055 0.000 1.093 85 S CA -0.731 57.508 58.200 0.064 0.000 1.017 85 S CB 0.754 64.007 63.200 0.089 0.000 1.077 85 S HN 0.687 nan 8.310 nan 0.000 0.517 86 N N 1.679 120.406 118.700 0.045 0.000 2.409 86 N HA -0.040 4.700 4.740 -0.001 0.000 0.179 86 N C 0.500 176.037 175.510 0.044 0.000 1.032 86 N CA 0.967 54.041 53.050 0.040 0.000 0.898 86 N CB -0.537 37.970 38.487 0.033 0.000 0.971 86 N HN 0.476 nan 8.380 nan 0.000 0.441 87 V N -3.986 115.957 119.914 0.049 0.000 3.040 87 V HA 0.649 4.769 4.120 -0.001 0.000 0.312 87 V C -3.089 173.044 176.094 0.066 0.000 1.115 87 V CA -2.729 59.601 62.300 0.051 0.000 0.998 87 V CB 1.740 33.587 31.823 0.040 0.000 1.042 87 V HN -0.271 nan 8.190 nan 0.000 0.433 88 P HA 0.360 nan 4.420 nan 0.000 0.265 88 P C -0.437 176.914 177.300 0.086 0.000 1.193 88 P CA 0.348 63.504 63.100 0.092 0.000 0.765 88 P CB 0.811 32.546 31.700 0.059 0.000 0.823 89 V N 0.899 120.906 119.914 0.154 0.000 3.181 89 V HA 0.744 4.864 4.120 -0.001 0.000 0.307 89 V C -0.610 175.499 176.094 0.025 0.000 1.310 89 V CA -0.813 61.513 62.300 0.043 0.000 1.067 89 V CB 1.908 33.718 31.823 -0.023 0.000 1.081 89 V HN 0.204 nan 8.190 nan 0.000 0.453 93 L N 2.116 123.115 121.223 -0.374 0.000 2.333 93 L HA 0.758 5.097 4.340 -0.001 0.000 0.280 93 L C -1.519 175.248 176.870 -0.172 0.000 1.004 93 L CA 0.184 54.724 54.840 -0.500 0.000 0.820 93 L CB 2.184 43.708 42.059 -0.891 0.000 1.247 93 L HN 0.601 nan 8.230 nan 0.000 0.416 94 S N 4.592 120.212 115.700 -0.134 0.000 2.526 94 S HA 0.700 5.169 4.470 -0.001 0.000 0.293 94 S C -0.952 173.612 174.600 -0.061 0.000 1.092 94 S CA -0.739 57.423 58.200 -0.063 0.000 0.980 94 S CB 2.061 65.236 63.200 -0.042 0.000 1.048 94 S HN 0.643 nan 8.310 nan 0.000 0.483 95 R N 1.686 122.149 120.500 -0.061 0.000 2.534 95 R HA 0.624 4.964 4.340 -0.001 0.000 0.301 95 R C -1.854 174.353 176.300 -0.155 0.000 0.961 95 R CA -0.790 55.254 56.100 -0.093 0.000 0.871 95 R CB 0.931 31.211 30.300 -0.033 0.000 1.170 95 R HN 0.542 nan 8.270 nan 0.000 0.446 96 L N 4.050 125.082 121.223 -0.318 0.000 2.298 96 L HA 0.417 4.757 4.340 -0.001 0.000 0.284 96 L C -1.347 175.357 176.870 -0.276 0.000 1.013 96 L CA -0.202 54.416 54.840 -0.370 0.000 0.824 96 L CB 1.527 43.217 42.059 -0.615 0.000 1.221 96 L HN 0.568 nan 8.230 nan 0.000 0.418 97 D N 4.645 124.956 120.400 -0.148 0.000 2.414 97 D HA 0.490 5.130 4.640 -0.001 0.000 0.232 97 D C -0.954 175.325 176.300 -0.037 0.000 1.070 97 D CA -0.038 53.964 54.000 0.003 0.000 0.839 97 D CB 1.495 42.363 40.800 0.113 0.000 1.079 97 D HN 0.404 nan 8.370 nan 0.000 0.521 98 V N 1.006 120.809 119.914 -0.184 0.000 3.001 98 V HA 1.085 5.205 4.120 -0.001 0.000 0.314 98 V C 0.163 175.862 176.094 -0.658 0.000 1.099 98 V CA -0.554 61.445 62.300 -0.501 0.000 0.989 98 V CB 1.627 33.208 31.823 -0.403 0.000 1.040 98 V HN 0.562 nan 8.190 nan 0.000 0.434 99 G N 1.263 109.541 108.800 -0.871 0.000 2.606 99 G HA2 0.464 4.424 3.960 -0.001 0.000 0.300 99 G HA3 0.464 4.424 3.960 -0.001 0.000 0.300 99 G C -0.284 174.492 174.900 -0.206 0.000 1.360 99 G CA -0.125 44.715 45.100 -0.433 0.000 0.783 99 G HN 0.949 nan 8.290 nan 0.000 0.484 100 K N -0.218 120.149 120.400 -0.055 0.000 2.152 100 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 100 K C 1.028 177.635 176.600 0.011 0.000 1.048 100 K CA 1.972 58.251 56.287 -0.015 0.000 0.933 100 K CB 0.055 32.559 32.500 0.008 0.000 0.721 100 K HN 0.350 nan 8.250 nan 0.000 0.447 101 N N 0.554 119.289 118.700 0.058 0.000 2.351 101 N HA 0.031 4.770 4.740 -0.001 0.000 0.254 101 N C -0.991 174.628 175.510 0.182 0.000 1.241 101 N CA -0.134 52.976 53.050 0.099 0.000 0.883 101 N CB 0.555 39.101 38.487 0.098 0.000 1.202 101 N HN 0.482 nan 8.380 nan 0.000 0.512 102 H N -2.200 116.913 119.070 0.073 0.000 3.042 102 H HA 0.310 4.866 4.556 -0.001 0.000 0.346 102 H C -2.001 173.423 175.328 0.161 0.000 1.294 102 H CA -0.627 55.477 56.048 0.093 0.000 1.141 102 H CB 1.381 31.177 29.762 0.057 0.000 1.872 102 H HN 0.018 nan 8.280 nan 0.000 0.541 103 Y N 1.302 121.647 120.300 0.076 0.000 2.275 103 Y HA 0.363 4.913 4.550 -0.001 0.000 0.319 103 Y C -1.618 174.325 175.900 0.070 0.000 1.204 103 Y CA -0.134 57.973 58.100 0.011 0.000 1.136 103 Y CB 1.846 40.296 38.460 -0.017 0.000 1.228 103 Y HN 1.069 nan 8.280 nan 0.000 0.413 104 T N 6.400 121.057 114.554 0.172 0.000 2.894 104 T HA 0.718 5.067 4.350 -0.001 0.000 0.309 104 T C -1.594 173.135 174.700 0.048 0.000 1.208 104 T CA -0.361 61.836 62.100 0.162 0.000 1.016 104 T CB 1.161 70.107 68.868 0.130 0.000 1.192 104 T HN 0.610 nan 8.240 nan 0.000 0.491 108 T N 2.255 116.890 114.554 0.134 0.000 2.957 108 T HA 0.565 4.915 4.350 -0.001 0.000 0.336 108 T C -1.226 173.663 174.700 0.314 0.000 1.462 108 T CA -0.476 61.745 62.100 0.203 0.000 1.073 108 T CB 1.115 70.114 68.868 0.219 0.000 1.319 108 T HN 0.724 nan 8.240 nan 0.000 0.485 109 I N 3.402 124.151 120.570 0.300 0.000 2.779 109 I HA 0.599 4.768 4.170 -0.001 0.000 0.285 109 I C 1.043 177.455 176.117 0.492 0.000 1.134 109 I CA 0.602 62.129 61.300 0.378 0.000 1.398 109 I CB 0.813 39.014 38.000 0.335 0.000 1.404 109 I HN 0.741 nan 8.210 nan 0.000 0.587 110 G N 4.769 113.898 108.800 0.549 0.000 2.557 110 G HA2 0.198 4.158 3.960 -0.001 0.000 0.292 110 G HA3 0.198 4.158 3.960 -0.001 0.000 0.292 110 G C -1.348 173.749 174.900 0.328 0.000 1.237 110 G CA -0.445 44.654 45.100 -0.002 0.000 0.978 110 G HN 0.647 nan 8.290 nan 0.000 0.498 111 Y N 0.086 120.345 120.300 -0.068 0.000 2.309 111 Y HA 0.514 5.064 4.550 -0.000 0.000 0.327 111 Y C -0.377 175.416 175.900 -0.177 0.000 1.172 111 Y CA -1.417 56.566 58.100 -0.195 0.000 1.280 111 Y CB 0.727 39.035 38.460 -0.253 0.000 1.234 111 Y HN 0.633 nan 8.280 nan 0.000 0.512 112 W N 4.033 124.553 121.300 -1.300 0.000 2.882 112 W HA 0.812 5.473 4.660 0.001 0.000 0.345 112 W C -1.736 174.087 176.519 -1.160 0.000 1.125 112 W CA -1.097 55.387 57.345 -1.435 0.000 1.167 112 W CB 1.106 29.475 29.460 -1.817 0.000 1.431 112 W HN 0.609 nan 8.180 nan 0.000 0.543 113 E N 0.707 120.614 120.200 -0.489 0.000 2.366 113 E HA 0.218 4.567 4.350 -0.001 0.000 0.278 113 E C -1.345 175.197 176.600 -0.096 0.000 0.923 113 E CA -0.946 55.305 56.400 -0.249 0.000 0.761 113 E CB 1.802 31.458 29.700 -0.074 0.000 1.231 113 E HN 0.673 nan 8.360 nan 0.000 0.443 114 E N 0.259 120.436 120.200 -0.039 0.000 3.117 114 E HA -0.174 4.175 4.350 -0.001 0.000 0.156 114 E C -0.526 176.078 176.600 0.005 0.000 1.699 114 E CA 0.812 57.210 56.400 -0.003 0.000 0.728 114 E CB -0.907 28.800 29.700 0.012 0.000 1.091 114 E HN 0.741 nan 8.360 nan 0.000 0.369 115 G N 0.000 108.812 108.800 0.020 0.000 5.446 115 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 115 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 115 G CA 0.000 45.111 45.100 0.019 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925