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 1lt4_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.391 nan 4.420 nan 0.000 0.269 2 P C 0.123 177.430 177.300 0.012 0.000 1.217 2 P CA -0.023 63.087 63.100 0.017 0.000 0.783 2 P CB 0.447 32.165 31.700 0.030 0.000 0.898 3 Q N -0.725 119.079 119.800 0.006 0.000 2.246 3 Q HA 0.131 4.471 4.340 0.000 0.000 0.222 3 Q C 0.142 176.142 176.000 -0.000 0.000 0.851 3 Q CA 0.293 56.098 55.803 0.003 0.000 0.945 3 Q CB 0.663 29.402 28.738 0.001 0.000 1.122 3 Q HN 0.707 nan 8.270 nan 0.000 0.508 4 T N -3.864 110.689 114.554 -0.001 0.000 2.864 4 T HA 0.362 4.712 4.350 0.000 0.000 0.299 4 T C 0.576 175.270 174.700 -0.009 0.000 1.166 4 T CA -0.799 61.297 62.100 -0.007 0.000 1.007 4 T CB 0.968 69.830 68.868 -0.010 0.000 1.219 4 T HN 0.047 nan 8.240 nan 0.000 0.506 5 I N 0.610 121.168 120.570 -0.020 0.000 2.286 5 I HA -0.156 4.014 4.170 0.000 0.000 0.248 5 I C 2.163 178.262 176.117 -0.029 0.000 1.115 5 I CA 1.635 62.916 61.300 -0.031 0.000 1.392 5 I CB -0.216 37.756 38.000 -0.047 0.000 1.065 5 I HN 0.861 nan 8.210 nan 0.000 0.418 6 T N 0.461 115.000 114.554 -0.026 0.000 2.777 6 T HA -0.180 4.170 4.350 0.000 0.000 0.266 6 T C 1.657 176.353 174.700 -0.008 0.000 1.040 6 T CA 1.496 63.582 62.100 -0.023 0.000 1.141 6 T CB -0.214 68.639 68.868 -0.024 0.000 0.868 6 T HN 0.461 nan 8.240 nan 0.000 0.444 7 E N 0.657 120.855 120.200 -0.003 0.000 2.051 7 E HA -0.097 4.253 4.350 0.000 0.000 0.192 7 E C 2.232 178.847 176.600 0.025 0.000 0.991 7 E CA 0.925 57.329 56.400 0.006 0.000 0.799 7 E CB -0.297 29.406 29.700 0.005 0.000 0.748 7 E HN 0.348 nan 8.360 nan 0.000 0.449 8 L N 0.600 121.845 121.223 0.036 0.000 2.046 8 L HA -0.210 4.130 4.340 0.000 0.000 0.208 8 L C 2.611 179.571 176.870 0.149 0.000 1.077 8 L CA 1.317 56.211 54.840 0.090 0.000 0.747 8 L CB -0.286 41.812 42.059 0.065 0.000 0.896 8 L HN 0.281 nan 8.230 nan 0.000 0.432 9 c N -0.121 118.513 118.600 0.057 0.000 2.413 9 c HA -0.175 4.396 4.570 0.000 0.000 0.276 9 c C 3.286 177.440 174.090 0.107 0.000 1.236 9 c CA 1.397 57.746 56.329 0.032 0.000 1.735 9 c CB -0.964 41.516 42.510 -0.050 0.000 2.031 9 c HN 0.820 nan 8.230 nan 0.000 0.474 10 S N -0.150 115.586 115.700 0.060 0.000 2.547 10 S HA -0.084 4.386 4.470 0.000 0.000 0.235 10 S C 1.348 175.965 174.600 0.028 0.000 0.980 10 S CA 1.243 59.468 58.200 0.042 0.000 0.941 10 S CB -0.772 62.435 63.200 0.012 0.000 0.763 10 S HN 0.789 nan 8.310 nan 0.000 0.532 11 E N -0.290 119.922 120.200 0.021 0.000 2.482 11 E HA 0.086 4.436 4.350 0.000 0.000 0.196 11 E C -0.623 175.750 176.600 -0.378 0.000 1.047 11 E CA 0.343 56.631 56.400 -0.187 0.000 0.869 11 E CB 0.103 29.619 29.700 -0.307 0.000 0.836 11 E HN 0.683 nan 8.360 nan 0.000 0.520 12 Y N -0.047 120.280 120.300 0.045 0.000 2.587 12 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 12 Y C 0.577 176.543 175.900 0.110 0.000 1.065 12 Y CA -1.083 57.082 58.100 0.108 0.000 1.126 12 Y CB 1.006 39.563 38.460 0.163 0.000 1.279 12 Y HN -0.298 nan 8.280 nan 0.000 0.489 13 R N 0.180 120.863 120.500 0.305 0.000 2.543 13 R HA 0.268 4.608 4.340 0.000 0.000 0.268 13 R C -0.308 176.168 176.300 0.294 0.000 1.067 13 R CA -0.679 55.552 56.100 0.218 0.000 1.142 13 R CB 0.196 30.591 30.300 0.160 0.000 1.110 13 R HN 0.834 nan 8.270 nan 0.000 0.549 14 N N -0.910 117.917 118.700 0.212 0.000 2.708 14 N HA -0.207 4.534 4.740 0.000 0.000 0.249 14 N C -0.875 174.793 175.510 0.264 0.000 1.097 14 N CA 1.247 54.436 53.050 0.231 0.000 0.710 14 N CB -1.003 37.633 38.487 0.249 0.000 1.032 14 N HN 0.755 nan 8.380 nan 0.000 0.551 15 T N -3.015 111.629 114.554 0.151 0.000 2.950 15 T HA 0.643 4.993 4.350 0.000 0.000 0.288 15 T C -0.405 174.310 174.700 0.024 0.000 1.035 15 T CA -0.804 61.302 62.100 0.011 0.000 1.028 15 T CB 2.966 71.764 68.868 -0.115 0.000 1.109 15 T HN 0.226 nan 8.240 nan 0.000 0.514 16 Q N 0.513 120.314 119.800 0.002 0.000 2.426 16 Q HA 0.468 4.809 4.340 0.000 0.000 0.278 16 Q C -1.894 174.101 176.000 -0.008 0.000 1.007 16 Q CA -0.913 54.890 55.803 -0.001 0.000 0.850 16 Q CB 2.054 30.815 28.738 0.039 0.000 1.427 16 Q HN 0.690 nan 8.270 nan 0.000 0.391 17 I N 3.185 123.711 120.570 -0.073 0.000 2.385 17 I HA 0.328 4.498 4.170 0.000 0.000 0.294 17 I C -0.944 175.101 176.117 -0.121 0.000 0.988 17 I CA -0.370 60.893 61.300 -0.061 0.000 1.265 17 I CB 0.826 38.782 38.000 -0.073 0.000 1.388 17 I HN 0.672 nan 8.210 nan 0.000 0.480 18 Y N 3.088 123.334 120.300 -0.091 0.000 2.376 18 Y HA 0.271 4.821 4.550 0.000 0.000 0.340 18 Y C 0.490 176.322 175.900 -0.112 0.000 0.965 18 Y CA -0.500 57.559 58.100 -0.069 0.000 1.078 18 Y CB 2.052 40.479 38.460 -0.055 0.000 1.193 18 Y HN 0.379 nan 8.280 nan 0.000 0.452 19 T N 5.645 120.216 114.554 0.028 0.000 2.738 19 T HA 0.278 4.628 4.350 0.000 0.000 0.298 19 T C 1.054 175.729 174.700 -0.042 0.000 0.962 19 T CA -0.222 61.863 62.100 -0.025 0.000 0.972 19 T CB 0.237 69.084 68.868 -0.034 0.000 0.928 19 T HN 0.467 nan 8.240 nan 0.000 0.474 20 I N 2.636 123.131 120.570 -0.126 0.000 2.499 20 I HA 0.095 4.265 4.170 0.000 0.000 0.243 20 I C 1.433 177.453 176.117 -0.161 0.000 1.085 20 I CA 0.535 61.689 61.300 -0.244 0.000 1.422 20 I CB -1.114 36.549 38.000 -0.561 0.000 1.165 20 I HN 0.666 nan 8.210 nan 0.000 0.440 21 N N 2.212 120.840 118.700 -0.119 0.000 2.725 21 N HA -0.216 4.524 4.740 0.000 0.000 0.251 21 N C -0.725 174.767 175.510 -0.030 0.000 1.031 21 N CA 0.843 53.860 53.050 -0.056 0.000 0.720 21 N CB -0.803 37.662 38.487 -0.037 0.000 0.930 21 N HN 0.567 nan 8.380 nan 0.000 0.543 22 D N -1.161 119.224 120.400 -0.024 0.000 2.671 22 D HA 0.339 4.979 4.640 0.000 0.000 0.273 22 D C -0.891 175.520 176.300 0.186 0.000 1.264 22 D CA -0.527 53.517 54.000 0.073 0.000 0.788 22 D CB 0.823 41.683 40.800 0.101 0.000 1.324 22 D HN 0.359 nan 8.370 nan 0.000 0.424 23 K N 0.680 121.216 120.400 0.226 0.000 2.098 23 K HA 0.555 4.875 4.320 0.000 0.000 0.244 23 K C 0.071 176.897 176.600 0.378 0.000 1.014 23 K CA -0.713 55.725 56.287 0.252 0.000 0.917 23 K CB 0.897 33.468 32.500 0.120 0.000 1.072 23 K HN 0.380 nan 8.250 nan 0.000 0.477 24 I N 2.438 123.157 120.570 0.250 0.000 2.556 24 I HA -0.080 4.090 4.170 0.000 0.000 0.284 24 I C 1.152 177.329 176.117 0.099 0.000 1.114 24 I CA -0.332 60.967 61.300 -0.002 0.000 1.418 24 I CB 0.805 38.862 38.000 0.094 0.000 1.394 24 I HN 0.653 nan 8.210 nan 0.000 0.552 25 L N 6.121 127.319 121.223 -0.041 0.000 2.102 25 L HA 0.072 4.412 4.340 0.000 0.000 0.202 25 L C 0.988 177.915 176.870 0.095 0.000 1.076 25 L CA 1.304 56.182 54.840 0.064 0.000 0.761 25 L CB 0.020 42.096 42.059 0.028 0.000 0.921 25 L HN 0.748 nan 8.230 nan 0.000 0.444 26 S N -2.028 113.641 115.700 -0.051 0.000 2.570 26 S HA 0.493 4.963 4.470 0.000 0.000 0.286 26 S C -1.221 173.236 174.600 -0.239 0.000 1.099 26 S CA -0.575 57.551 58.200 -0.124 0.000 0.913 26 S CB 1.523 64.663 63.200 -0.100 0.000 1.085 26 S HN 0.188 nan 8.310 nan 0.000 0.480 27 Y N 1.086 121.067 120.300 -0.530 0.000 2.373 27 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 27 Y C -1.047 174.664 175.900 -0.315 0.000 0.979 27 Y CA -0.190 57.609 58.100 -0.502 0.000 1.080 27 Y CB 2.081 40.004 38.460 -0.896 0.000 1.190 27 Y HN 0.844 nan 8.280 nan 0.000 0.446 28 T N 6.434 120.573 114.554 -0.691 0.000 2.824 28 T HA 0.306 4.656 4.350 0.000 0.000 0.282 28 T C -1.404 172.910 174.700 -0.643 0.000 0.993 28 T CA -0.736 61.069 62.100 -0.492 0.000 0.967 28 T CB 1.334 70.035 68.868 -0.279 0.000 0.960 28 T HN 0.691 nan 8.240 nan 0.000 0.441 29 E N 1.789 121.730 120.200 -0.431 0.000 2.248 29 E HA 0.584 4.934 4.350 0.000 0.000 0.267 29 E C -1.290 175.227 176.600 -0.138 0.000 0.877 29 E CA -0.580 55.642 56.400 -0.297 0.000 0.759 29 E CB 1.522 31.140 29.700 -0.138 0.000 1.182 29 E HN 0.531 nan 8.360 nan 0.000 0.418 30 S N 3.826 119.463 115.700 -0.105 0.000 2.521 30 S HA 0.377 4.847 4.470 0.000 0.000 0.295 30 S C 0.084 174.660 174.600 -0.040 0.000 1.098 30 S CA -0.658 57.503 58.200 -0.065 0.000 0.999 30 S CB 0.946 64.106 63.200 -0.067 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.470 123.054 119.600 -0.026 0.000 2.405 31 M HA 0.603 5.083 4.480 0.000 0.000 0.292 31 M C 0.382 176.673 176.300 -0.016 0.000 1.111 31 M CA -0.554 54.736 55.300 -0.016 0.000 0.979 31 M CB 0.323 32.918 32.600 -0.008 0.000 1.426 31 M HN 0.475 nan 8.290 nan 0.000 0.509 32 A N 1.643 124.451 122.820 -0.020 0.000 2.462 32 A HA 0.597 4.917 4.320 0.000 0.000 0.243 32 A C 0.854 178.428 177.584 -0.015 0.000 1.076 32 A CA 0.046 52.073 52.037 -0.017 0.000 0.773 32 A CB -0.238 18.750 19.000 -0.021 0.000 1.010 32 A HN 0.612 nan 8.150 nan 0.000 0.493 33 G N 1.064 109.857 108.800 -0.012 0.000 2.178 33 G HA2 0.324 4.284 3.960 0.000 0.000 0.244 33 G HA3 0.324 4.284 3.960 0.000 0.000 0.244 33 G C 0.618 175.512 174.900 -0.010 0.000 1.213 33 G CA 0.443 45.537 45.100 -0.010 0.000 0.912 33 G HN 1.013 nan 8.290 nan 0.000 0.474 34 K N 0.671 121.065 120.400 -0.009 0.000 3.529 34 K HA -0.173 4.147 4.320 0.000 0.000 0.313 34 K C 0.731 177.326 176.600 -0.010 0.000 1.316 34 K CA 1.282 57.565 56.287 -0.007 0.000 0.988 34 K CB -0.746 31.750 32.500 -0.007 0.000 1.252 34 K HN 0.519 nan 8.250 nan 0.000 0.438 35 R N 1.373 121.865 120.500 -0.014 0.000 2.727 35 R HA 0.127 4.467 4.340 0.000 0.000 0.410 35 R C -0.778 175.507 176.300 -0.025 0.000 1.101 35 R CA -0.140 55.949 56.100 -0.020 0.000 1.045 35 R CB 0.451 30.736 30.300 -0.025 0.000 1.380 35 R HN 0.206 nan 8.270 nan 0.000 0.587 36 E N 2.410 122.598 120.200 -0.020 0.000 1.944 36 E HA 0.163 4.513 4.350 0.000 0.000 0.272 36 E C 0.591 177.174 176.600 -0.028 0.000 1.195 36 E CA 0.243 56.629 56.400 -0.023 0.000 0.926 36 E CB 0.318 30.008 29.700 -0.017 0.000 1.051 36 E HN 0.261 nan 8.360 nan 0.000 0.404 37 M N -1.049 118.525 119.600 -0.043 0.000 2.880 37 M HA 0.617 5.097 4.480 0.000 0.000 0.269 37 M C -1.492 174.750 176.300 -0.097 0.000 1.248 37 M CA -1.190 54.080 55.300 -0.051 0.000 0.821 37 M CB 1.449 34.026 32.600 -0.038 0.000 1.650 37 M HN -0.016 nan 8.290 nan 0.000 0.479 38 V N 1.724 121.574 119.914 -0.105 0.000 2.604 38 V HA 0.671 4.791 4.120 0.000 0.000 0.305 38 V C -0.851 175.141 176.094 -0.169 0.000 1.043 38 V CA -0.507 61.669 62.300 -0.207 0.000 0.888 38 V CB 2.122 33.848 31.823 -0.161 0.000 0.995 38 V HN 0.720 nan 8.190 nan 0.000 0.429 39 I N 5.728 126.148 120.570 -0.251 0.000 2.498 39 I HA 0.596 4.766 4.170 0.000 0.000 0.290 39 I C -0.576 175.419 176.117 -0.204 0.000 1.032 39 I CA -0.515 60.686 61.300 -0.166 0.000 1.073 39 I CB 1.887 39.797 38.000 -0.150 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.415 122.917 120.570 -0.113 0.000 2.740 40 I HA 0.872 5.042 4.170 0.000 0.000 0.303 40 I C -0.343 175.661 176.117 -0.188 0.000 1.044 40 I CA -0.412 60.792 61.300 -0.159 0.000 1.064 40 I CB 2.428 40.360 38.000 -0.114 0.000 1.249 40 I HN 0.578 nan 8.210 nan 0.000 0.433 41 T N 0.185 114.550 114.554 -0.316 0.000 2.896 41 T HA 0.720 5.070 4.350 0.000 0.000 0.297 41 T C -1.019 173.383 174.700 -0.496 0.000 1.108 41 T CA -0.549 61.384 62.100 -0.278 0.000 1.004 41 T CB 1.730 70.510 68.868 -0.148 0.000 1.159 41 T HN 0.461 nan 8.240 nan 0.000 0.499 42 F N 0.383 120.370 119.950 0.062 0.000 2.598 42 F HA 0.621 5.148 4.527 -0.000 0.000 0.327 42 F C 1.700 177.532 175.800 0.053 0.000 1.057 42 F CA -1.433 56.616 58.000 0.083 0.000 0.957 42 F CB 2.154 41.224 39.000 0.116 0.000 1.278 42 F HN 0.732 nan 8.300 nan 0.000 0.484 43 K N 0.253 120.806 120.400 0.254 0.000 2.152 43 K HA -0.158 4.162 4.320 0.000 0.000 0.206 43 K C 1.666 178.346 176.600 0.133 0.000 1.048 43 K CA 1.897 58.274 56.287 0.149 0.000 0.933 43 K CB -0.100 32.479 32.500 0.132 0.000 0.721 43 K HN 0.709 nan 8.250 nan 0.000 0.447 44 S N -1.284 114.518 115.700 0.170 0.000 2.507 44 S HA 0.033 4.503 4.470 0.000 0.000 0.235 44 S C 1.477 176.137 174.600 0.100 0.000 0.988 44 S CA 0.757 59.030 58.200 0.123 0.000 0.944 44 S CB 0.064 63.337 63.200 0.122 0.000 0.762 44 S HN 0.605 nan 8.310 nan 0.000 0.526 45 G N 0.456 109.318 108.800 0.104 0.000 2.307 45 G HA2 -0.200 3.760 3.960 0.000 0.000 0.210 45 G HA3 -0.200 3.760 3.960 0.000 0.000 0.210 45 G C -0.269 174.629 174.900 -0.004 0.000 1.005 45 G CA -0.251 44.875 45.100 0.043 0.000 0.634 45 G HN 0.544 nan 8.290 nan 0.000 0.496 46 E N 1.245 121.455 120.200 0.017 0.000 2.415 46 E HA 0.545 4.895 4.350 0.000 0.000 0.262 46 E C 0.025 176.449 176.600 -0.292 0.000 1.038 46 E CA 0.796 57.071 56.400 -0.208 0.000 0.921 46 E CB 0.831 30.399 29.700 -0.220 0.000 0.950 46 E HN 0.149 nan 8.360 nan 0.000 0.438 47 T N 2.365 116.539 114.554 -0.633 0.000 2.886 47 T HA 0.616 4.966 4.350 0.000 0.000 0.292 47 T C -1.113 173.157 174.700 -0.717 0.000 1.012 47 T CA -0.607 61.221 62.100 -0.454 0.000 0.982 47 T CB 0.349 69.062 68.868 -0.259 0.000 1.018 47 T HN 0.241 nan 8.240 nan 0.000 0.451 48 F N 1.454 121.385 119.950 -0.033 0.000 2.613 48 F HA 0.627 5.154 4.527 0.000 0.000 0.314 48 F C 0.010 175.795 175.800 -0.025 0.000 1.075 48 F CA -1.105 56.883 58.000 -0.020 0.000 0.945 48 F CB 2.067 41.074 39.000 0.011 0.000 1.310 48 F HN 0.488 nan 8.300 nan 0.000 0.467 49 Q N -0.092 119.828 119.800 0.200 0.000 2.451 49 Q HA 0.830 5.170 4.340 0.000 0.000 0.281 49 Q C -2.120 173.952 176.000 0.120 0.000 1.099 49 Q CA -1.127 54.738 55.803 0.102 0.000 0.806 49 Q CB 2.539 31.313 28.738 0.060 0.000 1.419 49 Q HN 0.425 nan 8.270 nan 0.000 0.427 50 V N 2.647 122.605 119.914 0.072 0.000 2.347 50 V HA 0.195 4.315 4.120 0.000 0.000 0.280 50 V C 0.013 176.146 176.094 0.066 0.000 1.021 50 V CA -0.527 61.821 62.300 0.080 0.000 0.847 50 V CB 0.915 32.765 31.823 0.045 0.000 0.990 50 V HN 0.878 nan 8.190 nan 0.000 0.444 51 E N 4.428 124.692 120.200 0.106 0.000 2.371 51 E HA 0.412 4.762 4.350 0.000 0.000 0.257 51 E C -0.604 176.031 176.600 0.059 0.000 1.134 51 E CA -0.762 55.695 56.400 0.094 0.000 0.919 51 E CB 0.973 30.753 29.700 0.132 0.000 1.025 51 E HN 0.312 nan 8.360 nan 0.000 0.438 52 V N 2.300 122.247 119.914 0.055 0.000 2.637 52 V HA 0.087 4.207 4.120 0.000 0.000 0.296 52 V C -1.958 174.171 176.094 0.060 0.000 1.046 52 V CA -1.272 61.044 62.300 0.027 0.000 1.066 52 V CB 0.254 32.090 31.823 0.021 0.000 0.968 52 V HN 0.681 nan 8.190 nan 0.000 0.483 53 P HA 0.295 nan 4.420 nan 0.000 0.265 53 P C 0.261 177.654 177.300 0.155 0.000 1.193 53 P CA 0.685 63.762 63.100 -0.038 0.000 0.765 53 P CB 0.575 32.225 31.700 -0.083 0.000 0.823 54 G N 0.281 109.314 108.800 0.388 0.000 2.782 54 G HA2 0.347 4.307 3.960 0.000 0.000 0.304 54 G HA3 0.347 4.307 3.960 0.000 0.000 0.304 54 G C 0.659 175.613 174.900 0.090 0.000 1.315 54 G CA -0.229 44.964 45.100 0.154 0.000 0.791 54 G HN 0.315 nan 8.290 nan 0.000 0.519 55 S N -0.298 115.402 115.700 0.000 0.000 2.474 55 S HA -0.130 4.340 4.470 0.000 0.000 0.235 55 S C 1.793 176.345 174.600 -0.080 0.000 0.997 55 S CA 1.595 59.780 58.200 -0.025 0.000 0.949 55 S CB -0.072 63.110 63.200 -0.030 0.000 0.766 55 S HN 0.696 nan 8.310 nan 0.000 0.517 56 Q N 1.134 120.823 119.800 -0.186 0.000 2.444 56 Q HA 0.064 4.404 4.340 0.000 0.000 0.206 56 Q C -0.591 175.184 176.000 -0.375 0.000 0.948 56 Q CA 0.564 56.182 55.803 -0.308 0.000 0.946 56 Q CB -0.594 27.885 28.738 -0.432 0.000 1.027 56 Q HN 0.728 nan 8.270 nan 0.000 0.513 57 H N 1.258 120.281 119.070 -0.078 0.000 2.459 57 H HA 0.453 5.009 4.556 0.000 0.000 0.332 57 H C 0.045 175.360 175.328 -0.023 0.000 1.094 57 H CA -0.888 55.126 56.048 -0.056 0.000 1.224 57 H CB 1.424 31.159 29.762 -0.045 0.000 1.449 57 H HN 0.231 nan 8.280 nan 0.000 0.484 58 I N -0.559 120.085 120.570 0.123 0.000 2.662 58 I HA 0.137 4.307 4.170 0.000 0.000 0.291 58 I C 0.752 176.914 176.117 0.075 0.000 1.046 58 I CA -0.504 60.844 61.300 0.080 0.000 1.361 58 I CB 1.083 39.127 38.000 0.073 0.000 1.429 58 I HN 0.581 nan 8.210 nan 0.000 0.558 59 D N 2.572 123.002 120.400 0.051 0.000 2.149 59 D HA -0.217 4.423 4.640 0.000 0.000 0.194 59 D C 2.216 178.536 176.300 0.033 0.000 1.001 59 D CA 2.346 56.368 54.000 0.036 0.000 0.849 59 D CB 0.061 40.877 40.800 0.028 0.000 0.939 59 D HN 0.858 nan 8.370 nan 0.000 0.449 60 S N 0.161 115.886 115.700 0.042 0.000 2.469 60 S HA -0.170 4.300 4.470 0.000 0.000 0.238 60 S C 1.729 176.355 174.600 0.042 0.000 0.998 60 S CA 0.768 58.992 58.200 0.041 0.000 0.957 60 S CB -0.200 63.030 63.200 0.050 0.000 0.764 60 S HN 0.327 nan 8.310 nan 0.000 0.514 61 Q N 0.169 119.999 119.800 0.050 0.000 2.398 61 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 61 Q C 1.737 177.723 176.000 -0.023 0.000 0.932 61 Q CA 0.422 56.249 55.803 0.041 0.000 0.916 61 Q CB -0.006 28.790 28.738 0.097 0.000 1.024 61 Q HN 0.367 nan 8.270 nan 0.000 0.504 62 K N 1.195 121.581 120.400 -0.023 0.000 2.044 62 K HA -0.141 4.179 4.320 0.000 0.000 0.210 62 K C 1.736 178.314 176.600 -0.037 0.000 1.049 62 K CA 1.394 57.653 56.287 -0.048 0.000 0.927 62 K CB 0.048 32.536 32.500 -0.021 0.000 0.713 62 K HN 0.014 nan 8.250 nan 0.000 0.443 63 K N -0.626 119.766 120.400 -0.013 0.000 2.167 63 K HA 0.065 4.385 4.320 0.000 0.000 0.203 63 K C 2.033 178.631 176.600 -0.004 0.000 1.052 63 K CA 0.882 57.166 56.287 -0.006 0.000 0.956 63 K CB 0.027 32.529 32.500 0.003 0.000 0.735 63 K HN 0.138 nan 8.250 nan 0.000 0.451 64 A N 1.534 124.355 122.820 0.001 0.000 1.930 64 A HA -0.112 4.208 4.320 0.000 0.000 0.217 64 A C 2.030 179.614 177.584 0.000 0.000 1.175 64 A CA 1.058 53.101 52.037 0.009 0.000 0.627 64 A CB -0.475 18.541 19.000 0.026 0.000 0.815 64 A HN 0.147 nan 8.150 nan 0.000 0.443 65 I N -0.250 120.303 120.570 -0.028 0.000 2.226 65 I HA -0.222 3.948 4.170 0.000 0.000 0.245 65 I C 2.401 178.506 176.117 -0.020 0.000 1.100 65 I CA 1.264 62.537 61.300 -0.045 0.000 1.374 65 I CB -0.376 37.544 38.000 -0.133 0.000 1.057 65 I HN 0.301 nan 8.210 nan 0.000 0.413 66 E N 0.623 120.812 120.200 -0.019 0.000 2.077 66 E HA -0.238 4.113 4.350 0.000 0.000 0.193 66 E C 2.132 178.738 176.600 0.011 0.000 0.989 66 E CA 0.997 57.396 56.400 -0.003 0.000 0.800 66 E CB -0.442 29.255 29.700 -0.004 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 R N 0.278 120.784 120.500 0.010 0.000 2.091 67 R HA -0.155 4.186 4.340 0.000 0.000 0.238 67 R C 2.321 178.635 176.300 0.024 0.000 1.136 67 R CA 1.746 57.855 56.100 0.016 0.000 0.959 67 R CB -0.215 30.093 30.300 0.013 0.000 0.856 67 R HN 0.058 nan 8.270 nan 0.000 0.437 68 M N 1.332 120.947 119.600 0.024 0.000 2.108 68 M HA -0.145 4.335 4.480 0.000 0.000 0.261 68 M C 1.610 177.942 176.300 0.053 0.000 1.066 68 M CA 1.834 57.154 55.300 0.034 0.000 1.107 68 M CB -0.078 32.541 32.600 0.033 0.000 1.356 68 M HN 0.053 nan 8.290 nan 0.000 0.406 69 K N -0.355 120.077 120.400 0.054 0.000 2.097 69 K HA -0.147 4.173 4.320 0.000 0.000 0.206 69 K C 1.617 178.276 176.600 0.099 0.000 1.049 69 K CA 1.429 57.767 56.287 0.086 0.000 0.933 69 K CB -0.360 32.180 32.500 0.066 0.000 0.717 69 K HN 0.379 nan 8.250 nan 0.000 0.442 70 D N 0.318 120.754 120.400 0.060 0.000 2.097 70 D HA -0.113 4.527 4.640 0.000 0.000 0.195 70 D C 1.896 178.220 176.300 0.041 0.000 0.989 70 D CA 1.343 55.370 54.000 0.044 0.000 0.827 70 D CB -0.448 40.368 40.800 0.027 0.000 0.966 70 D HN 0.100 nan 8.370 nan 0.000 0.456 71 T N 1.305 115.885 114.554 0.043 0.000 2.708 71 T HA -0.082 4.268 4.350 0.000 0.000 0.266 71 T C 2.212 176.949 174.700 0.062 0.000 1.037 71 T CA 0.618 62.743 62.100 0.041 0.000 1.146 71 T CB -0.301 68.589 68.868 0.036 0.000 0.865 71 T HN 0.118 nan 8.240 nan 0.000 0.435 72 L N 0.457 121.738 121.223 0.096 0.000 2.046 72 L HA -0.077 4.263 4.340 0.000 0.000 0.208 72 L C 2.857 179.806 176.870 0.133 0.000 1.077 72 L CA 1.356 56.285 54.840 0.148 0.000 0.747 72 L CB -0.524 41.652 42.059 0.194 0.000 0.896 72 L HN 0.190 nan 8.230 nan 0.000 0.432 73 R N 0.513 121.050 120.500 0.062 0.000 2.073 73 R HA -0.205 4.135 4.340 0.000 0.000 0.234 73 R C 2.307 178.546 176.300 -0.100 0.000 1.134 73 R CA 1.723 57.699 56.100 -0.206 0.000 0.952 73 R CB -0.272 29.921 30.300 -0.177 0.000 0.850 73 R HN 0.187 nan 8.270 nan 0.000 0.433 74 I N 1.165 121.715 120.570 -0.034 0.000 2.394 74 I HA -0.201 3.969 4.170 0.000 0.000 0.251 74 I C 2.216 178.321 176.117 -0.020 0.000 1.136 74 I CA 1.925 63.207 61.300 -0.030 0.000 1.425 74 I CB -0.198 37.791 38.000 -0.018 0.000 1.079 74 I HN 0.437 nan 8.210 nan 0.000 0.425 75 T N -2.177 112.388 114.554 0.018 0.000 2.904 75 T HA -0.234 4.116 4.350 0.000 0.000 0.267 75 T C 2.025 176.738 174.700 0.022 0.000 1.059 75 T CA 1.330 63.446 62.100 0.027 0.000 1.137 75 T CB -0.919 67.985 68.868 0.059 0.000 0.879 75 T HN 0.464 nan 8.240 nan 0.000 0.467 76 Y N 2.015 122.285 120.300 -0.050 0.000 2.163 76 Y HA 0.116 4.666 4.550 0.000 0.000 0.288 76 Y C 2.022 177.873 175.900 -0.082 0.000 1.136 76 Y CA 1.006 59.067 58.100 -0.065 0.000 1.147 76 Y CB -0.553 37.832 38.460 -0.125 0.000 0.987 76 Y HN 0.176 nan 8.280 nan 0.000 0.509 77 L N -0.164 120.870 121.223 -0.315 0.000 2.046 77 L HA -0.198 4.142 4.340 0.000 0.000 0.208 77 L C 2.405 179.109 176.870 -0.276 0.000 1.077 77 L CA 2.028 56.659 54.840 -0.347 0.000 0.747 77 L CB -0.971 41.002 42.059 -0.143 0.000 0.896 77 L HN 0.409 nan 8.230 nan 0.000 0.432 78 T N -4.025 110.425 114.554 -0.174 0.000 3.148 78 T HA 0.008 4.358 4.350 0.000 0.000 0.253 78 T C 0.617 175.246 174.700 -0.117 0.000 1.134 78 T CA -0.023 62.006 62.100 -0.119 0.000 1.051 78 T CB -0.203 68.624 68.868 -0.068 0.000 0.959 78 T HN 0.408 nan 8.240 nan 0.000 0.525 79 E N 0.818 120.919 120.200 -0.165 0.000 2.389 79 E HA -0.139 4.211 4.350 0.000 0.000 0.243 79 E C -0.846 175.731 176.600 -0.038 0.000 1.154 79 E CA 0.382 56.713 56.400 -0.115 0.000 0.723 79 E CB -2.246 27.388 29.700 -0.109 0.000 1.261 79 E HN 0.529 nan 8.360 nan 0.000 0.390 80 T N 1.184 115.728 114.554 -0.017 0.000 2.817 80 T HA 0.190 4.540 4.350 0.000 0.000 0.293 80 T C 0.461 175.189 174.700 0.046 0.000 0.964 80 T CA -0.442 61.664 62.100 0.010 0.000 1.085 80 T CB 1.000 69.872 68.868 0.008 0.000 0.921 80 T HN 0.064 nan 8.240 nan 0.000 0.502 81 K N 2.741 123.165 120.400 0.040 0.000 2.382 81 K HA 0.204 4.524 4.320 0.000 0.000 0.275 81 K C -0.082 176.548 176.600 0.049 0.000 1.009 81 K CA -0.339 55.980 56.287 0.054 0.000 0.970 81 K CB 0.404 32.922 32.500 0.029 0.000 0.934 81 K HN 0.372 nan 8.250 nan 0.000 0.479 82 I N 2.607 123.213 120.570 0.059 0.000 2.392 82 I HA 0.015 4.185 4.170 0.000 0.000 0.295 82 I C 1.016 177.109 176.117 -0.040 0.000 0.985 82 I CA -0.127 61.188 61.300 0.024 0.000 1.221 82 I CB 1.398 39.430 38.000 0.053 0.000 1.366 82 I HN 0.721 nan 8.210 nan 0.000 0.467 83 D N 5.519 125.893 120.400 -0.043 0.000 2.278 83 D HA 0.072 4.712 4.640 0.000 0.000 0.228 83 D C 0.208 176.460 176.300 -0.079 0.000 1.020 83 D CA 1.522 55.491 54.000 -0.052 0.000 0.922 83 D CB 0.641 41.420 40.800 -0.035 0.000 1.051 83 D HN 0.468 nan 8.370 nan 0.000 0.452 84 K N -0.445 119.908 120.400 -0.077 0.000 2.395 84 K HA 0.612 4.933 4.320 0.000 0.000 0.247 84 K C -1.063 175.467 176.600 -0.117 0.000 0.973 84 K CA -0.808 55.426 56.287 -0.089 0.000 0.828 84 K CB 2.619 35.079 32.500 -0.066 0.000 1.272 84 K HN 0.064 nan 8.250 nan 0.000 0.439 85 L N 0.939 122.080 121.223 -0.137 0.000 2.401 85 L HA 0.467 4.807 4.340 0.000 0.000 0.266 85 L C -1.061 175.719 176.870 -0.149 0.000 0.991 85 L CA -1.050 53.669 54.840 -0.202 0.000 0.818 85 L CB 2.134 43.946 42.059 -0.413 0.000 1.321 85 L HN 0.711 nan 8.230 nan 0.000 0.413 86 c N 4.633 123.121 118.600 -0.187 0.000 2.298 86 c HA 0.829 5.399 4.570 0.000 0.000 0.323 86 c C -0.142 173.778 174.090 -0.284 0.000 1.284 86 c CA -0.405 55.803 56.329 -0.201 0.000 1.577 86 c CB 0.268 42.635 42.510 -0.239 0.000 2.249 86 c HN 0.602 nan 8.230 nan 0.000 0.497 87 V N 4.120 123.916 119.914 -0.196 0.000 2.962 87 V HA 0.698 4.818 4.120 0.000 0.000 0.313 87 V C -0.932 175.103 176.094 -0.099 0.000 1.099 87 V CA -0.821 61.393 62.300 -0.144 0.000 0.971 87 V CB 1.764 33.623 31.823 0.060 0.000 1.028 87 V HN 0.916 nan 8.190 nan 0.000 0.430 88 W N 3.912 125.257 121.300 0.075 0.000 2.358 88 W HA 0.338 4.998 4.660 -0.000 0.000 0.307 88 W C 0.598 177.182 176.519 0.109 0.000 1.203 88 W CA -0.143 57.245 57.345 0.073 0.000 1.279 88 W CB 1.291 30.775 29.460 0.040 0.000 1.264 88 W HN 1.021 nan 8.180 nan 0.000 0.474 89 N N 1.518 120.405 118.700 0.311 0.000 2.314 89 N HA -0.146 4.594 4.740 0.000 0.000 0.200 89 N C 0.288 175.911 175.510 0.187 0.000 1.135 89 N CA 0.088 53.286 53.050 0.246 0.000 0.835 89 N CB -0.519 38.107 38.487 0.231 0.000 0.989 89 N HN 0.245 nan 8.380 nan 0.000 0.478 90 N N -0.403 118.411 118.700 0.189 0.000 2.295 90 N HA 0.130 4.870 4.740 0.000 0.000 0.221 90 N C -0.605 174.954 175.510 0.082 0.000 1.129 90 N CA -0.059 53.060 53.050 0.114 0.000 0.836 90 N CB 0.352 38.894 38.487 0.092 0.000 1.040 90 N HN -0.052 nan 8.380 nan 0.000 0.494 91 K N -0.630 119.834 120.400 0.107 0.000 2.477 91 K HA 0.578 4.898 4.320 0.000 0.000 0.255 91 K C -1.267 175.376 176.600 0.073 0.000 0.952 91 K CA -0.423 55.910 56.287 0.077 0.000 0.826 91 K CB 1.941 34.500 32.500 0.099 0.000 1.331 91 K HN -0.042 nan 8.250 nan 0.000 0.437 92 T N 3.268 117.846 114.554 0.040 0.000 2.906 92 T HA 0.483 4.833 4.350 0.000 0.000 0.302 92 T C -2.395 172.308 174.700 0.005 0.000 1.002 92 T CA -1.276 60.835 62.100 0.018 0.000 0.988 92 T CB 1.319 70.191 68.868 0.007 0.000 0.972 92 T HN 0.338 nan 8.240 nan 0.000 0.447 93 P HA 0.233 nan 4.420 nan 0.000 0.273 93 P C 0.077 177.406 177.300 0.049 0.000 1.250 93 P CA -0.654 62.431 63.100 -0.026 0.000 0.793 93 P CB 0.457 32.117 31.700 -0.065 0.000 1.011 94 N N -0.454 118.285 118.700 0.064 0.000 2.407 94 N HA 0.091 4.831 4.740 0.000 0.000 0.250 94 N C -0.099 175.594 175.510 0.305 0.000 1.236 94 N CA 0.217 53.399 53.050 0.219 0.000 0.879 94 N CB 0.212 38.880 38.487 0.300 0.000 1.088 94 N HN 0.270 nan 8.380 nan 0.000 0.450 95 S N 2.128 118.018 115.700 0.316 0.000 2.457 95 S HA 0.327 4.797 4.470 0.000 0.000 0.289 95 S C -0.002 174.791 174.600 0.321 0.000 1.163 95 S CA -0.811 57.592 58.200 0.339 0.000 1.078 95 S CB 0.278 63.712 63.200 0.390 0.000 0.987 95 S HN 0.306 nan 8.310 nan 0.000 0.482 96 I N 4.679 125.373 120.570 0.207 0.000 2.517 96 I HA 0.151 4.321 4.170 0.000 0.000 0.285 96 I C 1.136 177.268 176.117 0.025 0.000 1.106 96 I CA -0.164 61.162 61.300 0.044 0.000 1.402 96 I CB 0.965 38.974 38.000 0.016 0.000 1.399 96 I HN 0.833 nan 8.210 nan 0.000 0.535 97 A N 5.465 128.112 122.820 -0.288 0.000 2.013 97 A HA 0.719 5.039 4.320 0.000 0.000 0.204 97 A C 0.797 178.202 177.584 -0.299 0.000 1.262 97 A CA 0.672 52.386 52.037 -0.538 0.000 0.800 97 A CB 0.339 18.500 19.000 -1.399 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.020 121.651 122.820 -0.248 0.000 2.612 98 A HA 0.690 5.010 4.320 0.000 0.000 0.293 98 A C -1.317 176.189 177.584 -0.130 0.000 1.075 98 A CA -0.242 51.701 52.037 -0.156 0.000 0.680 98 A CB 0.707 19.613 19.000 -0.156 0.000 1.279 98 A HN 0.673 nan 8.150 nan 0.000 0.411 99 I N 0.383 120.902 120.570 -0.084 0.000 2.865 99 I HA 0.761 4.931 4.170 0.000 0.000 0.302 99 I C -0.585 175.503 176.117 -0.048 0.000 1.140 99 I CA -0.368 60.891 61.300 -0.068 0.000 1.021 99 I CB 2.206 40.185 38.000 -0.036 0.000 1.233 99 I HN 0.761 nan 8.210 nan 0.000 0.427 100 S N 6.962 122.634 115.700 -0.046 0.000 2.541 100 S HA 0.777 5.247 4.470 0.000 0.000 0.280 100 S C -1.155 173.431 174.600 -0.024 0.000 1.112 100 S CA -0.651 57.529 58.200 -0.033 0.000 0.925 100 S CB 1.480 64.656 63.200 -0.040 0.000 1.067 100 S HN 0.609 nan 8.310 nan 0.000 0.479 101 M N 3.389 122.981 119.600 -0.014 0.000 2.446 101 M HA 0.542 5.022 4.480 0.000 0.000 0.294 101 M C -1.291 175.005 176.300 -0.008 0.000 1.158 101 M CA -0.586 54.710 55.300 -0.007 0.000 0.899 101 M CB 2.541 35.143 32.600 0.003 0.000 1.687 101 M HN 0.772 nan 8.290 nan 0.000 0.455 102 K N 1.197 121.593 120.400 -0.007 0.000 2.551 102 K HA 0.741 5.061 4.320 0.000 0.000 0.269 102 K C -1.748 174.849 176.600 -0.005 0.000 0.949 102 K CA -0.887 55.395 56.287 -0.007 0.000 0.849 102 K CB 1.849 34.343 32.500 -0.010 0.000 1.411 102 K HN 0.792 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667