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 1idb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.328 177.300 0.047 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.262 121.025 119.800 -0.062 0.000 2.304 2 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 2 Q C -1.698 174.268 176.000 -0.055 0.000 1.035 2 Q CA -0.523 55.303 55.803 0.038 0.000 0.781 2 Q CB 1.324 30.074 28.738 0.020 0.000 1.261 2 Q HN 0.316 nan 8.270 nan 0.000 0.444 3 F N 1.917 121.887 119.950 0.033 0.000 2.402 3 F HA 0.370 4.897 4.527 0.000 0.000 0.355 3 F C 0.494 176.322 175.800 0.047 0.000 1.123 3 F CA -0.600 57.423 58.000 0.039 0.000 1.021 3 F CB 1.869 40.890 39.000 0.036 0.000 1.160 3 F HN 0.497 nan 8.300 nan 0.000 0.451 4 S N 3.046 118.861 115.700 0.192 0.000 2.603 4 S HA 0.469 4.939 4.470 0.000 0.000 0.268 4 S C 0.163 174.887 174.600 0.206 0.000 1.317 4 S CA -0.731 57.570 58.200 0.169 0.000 1.012 4 S CB 0.873 64.149 63.200 0.127 0.000 0.926 4 S HN 0.645 nan 8.310 nan 0.000 0.539 5 L N 1.646 122.979 121.223 0.183 0.000 2.851 5 L HA 0.225 4.566 4.340 0.000 0.000 0.237 5 L C 1.418 178.397 176.870 0.182 0.000 1.257 5 L CA -0.328 54.607 54.840 0.158 0.000 1.061 5 L CB -0.385 41.734 42.059 0.100 0.000 1.372 5 L HN 0.834 nan 8.230 nan 0.000 0.493 6 W N 1.181 122.506 121.300 0.041 0.000 2.409 6 W HA -0.045 4.615 4.660 0.000 0.000 0.299 6 W C 0.727 177.262 176.519 0.027 0.000 1.203 6 W CA 0.791 58.153 57.345 0.028 0.000 1.298 6 W CB 0.510 29.983 29.460 0.021 0.000 1.127 6 W HN 0.015 nan 8.180 nan 0.000 0.528 7 K N 1.014 121.445 120.400 0.052 0.000 2.139 7 K HA 0.309 4.629 4.320 0.000 0.000 0.243 7 K C -0.050 176.552 176.600 0.003 0.000 0.983 7 K CA -0.737 55.528 56.287 -0.036 0.000 0.890 7 K CB 0.774 33.309 32.500 0.058 0.000 1.090 7 K HN -0.085 nan 8.250 nan 0.000 0.445 8 R N 1.901 122.383 120.500 -0.030 0.000 2.570 8 R HA 0.068 4.408 4.340 0.000 0.000 0.277 8 R C -1.883 174.430 176.300 0.021 0.000 1.039 8 R CA -1.188 54.898 56.100 -0.023 0.000 1.065 8 R CB -0.029 30.244 30.300 -0.045 0.000 0.964 8 R HN 0.266 nan 8.270 nan 0.000 0.428 9 P HA 0.110 nan 4.420 nan 0.000 0.238 9 P C -0.775 176.468 177.300 -0.095 0.000 1.794 9 P CA -0.077 63.005 63.100 -0.031 0.000 1.088 9 P CB 0.418 31.946 31.700 -0.286 0.000 1.923 10 V N 4.036 123.956 119.914 0.010 0.000 2.427 10 V HA 0.452 4.572 4.120 0.000 0.000 0.286 10 V C 0.765 176.876 176.094 0.030 0.000 1.034 10 V CA -0.539 61.742 62.300 -0.031 0.000 0.893 10 V CB 1.889 33.691 31.823 -0.036 0.000 0.982 10 V HN 0.356 nan 8.190 nan 0.000 0.452 11 V N 1.932 121.828 119.914 -0.029 0.000 3.167 11 V HA 0.731 4.851 4.120 0.000 0.000 0.310 11 V C -0.300 175.754 176.094 -0.067 0.000 1.207 11 V CA -0.653 61.660 62.300 0.020 0.000 1.059 11 V CB 2.271 34.158 31.823 0.107 0.000 1.079 11 V HN 0.665 nan 8.190 nan 0.000 0.446 12 T N 2.162 116.698 114.554 -0.030 0.000 2.767 12 T HA 0.811 5.161 4.350 0.000 0.000 0.288 12 T C 0.005 174.679 174.700 -0.043 0.000 0.963 12 T CA 0.372 62.420 62.100 -0.087 0.000 1.019 12 T CB 0.985 69.811 68.868 -0.071 0.000 0.923 12 T HN 1.383 nan 8.240 nan 0.000 0.468 13 A N 3.035 125.775 122.820 -0.134 0.000 2.384 13 A HA 0.798 5.118 4.320 0.000 0.000 0.312 13 A C -1.635 175.871 177.584 -0.129 0.000 1.113 13 A CA -0.763 51.282 52.037 0.015 0.000 0.779 13 A CB 0.983 20.014 19.000 0.053 0.000 1.307 13 A HN 0.777 nan 8.150 nan 0.000 0.436 14 Y N 0.589 120.936 120.300 0.078 0.000 2.334 14 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 14 Y C -0.063 175.883 175.900 0.077 0.000 0.960 14 Y CA -0.370 57.764 58.100 0.056 0.000 1.164 14 Y CB 1.464 39.948 38.460 0.039 0.000 1.155 14 Y HN 0.422 nan 8.280 nan 0.000 0.478 15 I N 4.330 124.984 120.570 0.140 0.000 2.330 15 I HA 0.199 4.369 4.170 0.000 0.000 0.286 15 I C -0.290 175.871 176.117 0.073 0.000 1.025 15 I CA -0.567 60.799 61.300 0.111 0.000 1.197 15 I CB 0.984 39.038 38.000 0.089 0.000 1.358 15 I HN 0.636 nan 8.210 nan 0.000 0.467 16 E N 5.011 125.254 120.200 0.072 0.000 2.297 16 E HA -0.266 4.084 4.350 0.000 0.000 0.228 16 E C 1.099 177.740 176.600 0.068 0.000 1.213 16 E CA 0.947 57.375 56.400 0.047 0.000 0.712 16 E CB -1.302 28.400 29.700 0.003 0.000 1.202 16 E HN 1.210 nan 8.360 nan 0.000 0.376 17 G N -0.282 108.593 108.800 0.125 0.000 2.284 17 G HA2 -0.380 3.580 3.960 0.000 0.000 0.247 17 G HA3 -0.380 3.580 3.960 0.000 0.000 0.247 17 G C 0.246 175.303 174.900 0.262 0.000 1.012 17 G CA 0.615 45.818 45.100 0.172 0.000 0.618 17 G HN 0.372 nan 8.290 nan 0.000 0.521 18 Q N 2.122 122.003 119.800 0.135 0.000 2.288 18 Q HA 0.479 4.819 4.340 0.000 0.000 0.258 18 Q C -2.419 173.501 176.000 -0.134 0.000 0.957 18 Q CA -1.697 54.126 55.803 0.033 0.000 0.919 18 Q CB 1.563 30.294 28.738 -0.011 0.000 1.185 18 Q HN 0.307 nan 8.270 nan 0.000 0.408 19 P HA 0.135 nan 4.420 nan 0.000 0.281 19 P C -0.899 176.208 177.300 -0.322 0.000 1.252 19 P CA -0.077 62.650 63.100 -0.622 0.000 0.778 19 P CB 1.012 32.359 31.700 -0.588 0.000 0.895 20 V N 2.420 122.145 119.914 -0.315 0.000 3.049 20 V HA 0.321 4.441 4.120 0.000 0.000 0.309 20 V C -0.254 175.700 176.094 -0.234 0.000 1.148 20 V CA -0.756 61.414 62.300 -0.216 0.000 0.990 20 V CB 2.484 34.203 31.823 -0.174 0.000 1.039 20 V HN 0.390 nan 8.190 nan 0.000 0.430 21 E N 1.937 122.021 120.200 -0.192 0.000 2.174 21 E HA 0.611 4.962 4.350 0.000 0.000 0.282 21 E C -0.756 175.700 176.600 -0.241 0.000 0.992 21 E CA -0.188 56.101 56.400 -0.185 0.000 0.803 21 E CB 1.484 31.108 29.700 -0.127 0.000 1.090 21 E HN 0.634 nan 8.360 nan 0.000 0.396 22 V N 1.958 121.679 119.914 -0.323 0.000 3.074 22 V HA 0.637 4.757 4.120 0.000 0.000 0.314 22 V C -0.982 174.931 176.094 -0.302 0.000 1.117 22 V CA -1.315 60.728 62.300 -0.427 0.000 1.014 22 V CB 1.636 32.885 31.823 -0.957 0.000 1.057 22 V HN 0.567 nan 8.190 nan 0.000 0.438 23 L N 2.884 123.965 121.223 -0.237 0.000 2.282 23 L HA 0.582 4.922 4.340 0.000 0.000 0.288 23 L C -0.449 176.344 176.870 -0.128 0.000 1.033 23 L CA -0.354 54.394 54.840 -0.153 0.000 0.807 23 L CB 1.049 43.046 42.059 -0.103 0.000 1.209 23 L HN 0.701 nan 8.230 nan 0.000 0.423 24 L N 4.921 126.054 121.223 -0.149 0.000 2.342 24 L HA 0.328 4.668 4.340 0.000 0.000 0.285 24 L C -0.482 176.335 176.870 -0.088 0.000 1.095 24 L CA -0.127 54.644 54.840 -0.114 0.000 0.843 24 L CB 0.327 42.231 42.059 -0.258 0.000 1.201 24 L HN 0.573 nan 8.230 nan 0.000 0.445 25 D N 2.065 122.449 120.400 -0.028 0.000 2.461 25 D HA 0.120 4.760 4.640 0.000 0.000 0.240 25 D C 1.185 177.476 176.300 -0.014 0.000 1.094 25 D CA -0.338 53.648 54.000 -0.024 0.000 0.868 25 D CB 1.641 42.435 40.800 -0.009 0.000 1.062 25 D HN 0.583 nan 8.370 nan 0.000 0.530 26 T N -0.265 114.276 114.554 -0.022 0.000 3.072 26 T HA 0.049 4.399 4.350 0.000 0.000 0.266 26 T C 1.556 176.249 174.700 -0.011 0.000 1.127 26 T CA 0.552 62.644 62.100 -0.014 0.000 1.107 26 T CB 0.197 69.057 68.868 -0.014 0.000 0.910 26 T HN 0.299 nan 8.240 nan 0.000 0.513 27 G N 0.430 109.222 108.800 -0.014 0.000 3.088 27 G HA2 0.535 4.495 3.960 0.000 0.000 0.217 27 G HA3 0.535 4.495 3.960 0.000 0.000 0.217 27 G C 0.437 175.329 174.900 -0.014 0.000 1.159 27 G CA 0.007 45.099 45.100 -0.014 0.000 0.760 27 G HN 0.771 nan 8.290 nan 0.000 0.550 28 A N 0.587 123.402 122.820 -0.009 0.000 2.274 28 A HA 0.520 4.840 4.320 0.000 0.000 0.309 28 A C 0.711 178.294 177.584 -0.001 0.000 1.226 28 A CA -0.458 51.576 52.037 -0.005 0.000 0.853 28 A CB 0.756 19.758 19.000 0.004 0.000 1.146 28 A HN 0.068 nan 8.150 nan 0.000 0.518 29 D N 1.049 121.447 120.400 -0.003 0.000 2.149 29 D HA -0.037 4.603 4.640 0.000 0.000 0.201 29 D C 0.042 176.341 176.300 -0.001 0.000 0.972 29 D CA 1.412 55.411 54.000 -0.001 0.000 0.835 29 D CB 0.302 41.103 40.800 0.001 0.000 0.966 29 D HN 0.616 nan 8.370 nan 0.000 0.476 30 D N -0.624 119.778 120.400 0.004 0.000 2.654 30 D HA 0.389 5.029 4.640 0.000 0.000 0.255 30 D C -0.520 175.791 176.300 0.019 0.000 1.101 30 D CA -0.465 53.539 54.000 0.006 0.000 1.116 30 D CB 1.638 42.446 40.800 0.013 0.000 1.348 30 D HN -0.274 nan 8.370 nan 0.000 0.609 31 S N 0.009 115.724 115.700 0.025 0.000 2.500 31 S HA 0.684 5.154 4.470 0.000 0.000 0.301 31 S C -0.448 174.204 174.600 0.086 0.000 1.092 31 S CA -0.666 57.574 58.200 0.068 0.000 1.030 31 S CB 1.386 64.605 63.200 0.031 0.000 1.031 31 S HN 0.403 nan 8.310 nan 0.000 0.483 32 I N 2.778 123.413 120.570 0.109 0.000 2.607 32 I HA 0.654 4.824 4.170 0.000 0.000 0.290 32 I C -1.721 174.444 176.117 0.080 0.000 1.129 32 I CA -0.562 60.786 61.300 0.081 0.000 1.042 32 I CB 1.286 39.314 38.000 0.046 0.000 1.242 32 I HN 0.416 nan 8.210 nan 0.000 0.421 33 V N 6.626 126.583 119.914 0.072 0.000 2.735 33 V HA 0.893 5.013 4.120 0.000 0.000 0.310 33 V C -0.128 175.973 176.094 0.013 0.000 1.061 33 V CA -0.373 61.953 62.300 0.043 0.000 0.913 33 V CB 1.801 33.671 31.823 0.078 0.000 1.005 33 V HN 0.854 nan 8.190 nan 0.000 0.428 34 A N 2.248 125.061 122.820 -0.011 0.000 2.384 34 A HA 0.835 5.155 4.320 0.000 0.000 0.312 34 A C 0.835 178.400 177.584 -0.031 0.000 1.113 34 A CA -0.020 52.005 52.037 -0.019 0.000 0.779 34 A CB 1.488 20.476 19.000 -0.020 0.000 1.307 34 A HN 2.173 nan 8.150 nan 0.000 0.436 35 G N -0.593 108.189 108.800 -0.030 0.000 2.143 35 G HA2 -0.123 3.837 3.960 0.000 0.000 0.249 35 G HA3 -0.123 3.837 3.960 0.000 0.000 0.249 35 G C 0.038 174.914 174.900 -0.039 0.000 0.981 35 G CA 0.545 45.624 45.100 -0.034 0.000 0.665 35 G HN 1.970 nan 8.290 nan 0.000 0.528 36 I N -3.746 116.796 120.570 -0.045 0.000 2.730 36 I HA 0.806 4.976 4.170 0.000 0.000 0.298 36 I C -0.828 175.242 176.117 -0.078 0.000 1.089 36 I CA -1.399 59.866 61.300 -0.059 0.000 1.041 36 I CB 2.122 40.083 38.000 -0.066 0.000 1.235 36 I HN -0.189 nan 8.210 nan 0.000 0.423 37 E N 5.155 125.307 120.200 -0.080 0.000 2.081 37 E HA 0.353 4.703 4.350 0.000 0.000 0.276 37 E C 0.249 176.749 176.600 -0.166 0.000 0.950 37 E CA -0.312 56.035 56.400 -0.088 0.000 0.776 37 E CB 2.436 32.114 29.700 -0.036 0.000 1.094 37 E HN 0.723 nan 8.360 nan 0.000 0.402 38 L N 1.386 122.394 121.223 -0.360 0.000 2.307 38 L HA 0.183 4.523 4.340 0.000 0.000 0.211 38 L C 1.150 177.827 176.870 -0.321 0.000 1.099 38 L CA 0.728 55.215 54.840 -0.589 0.000 0.816 38 L CB 0.199 41.420 42.059 -1.396 0.000 0.952 38 L HN 0.689 nan 8.230 nan 0.000 0.455 39 G N -0.900 107.863 108.800 -0.061 0.000 2.340 39 G HA2 -0.169 3.791 3.960 0.000 0.000 0.282 39 G HA3 -0.169 3.791 3.960 0.000 0.000 0.282 39 G C -0.590 174.563 174.900 0.423 0.000 1.312 39 G CA -0.277 44.931 45.100 0.180 0.000 0.942 39 G HN -0.112 nan 8.290 nan 0.000 0.495 40 N N -0.542 118.345 118.700 0.312 0.000 2.325 40 N HA 0.100 4.840 4.740 0.000 0.000 0.182 40 N C 0.578 176.176 175.510 0.146 0.000 1.088 40 N CA 0.056 53.261 53.050 0.258 0.000 0.879 40 N CB 0.176 38.733 38.487 0.117 0.000 0.983 40 N HN 0.304 nan 8.380 nan 0.000 0.471 41 N N 0.907 119.732 118.700 0.208 0.000 2.663 41 N HA 0.107 4.847 4.740 0.000 0.000 0.250 41 N C -1.524 173.935 175.510 -0.086 0.000 1.129 41 N CA -0.167 52.907 53.050 0.039 0.000 0.995 41 N CB -0.213 38.322 38.487 0.080 0.000 1.324 41 N HN 0.236 nan 8.380 nan 0.000 0.512 42 Y N -1.490 118.656 120.300 -0.256 0.000 2.644 42 Y HA 0.755 5.305 4.550 -0.000 0.000 0.338 42 Y C -0.796 174.957 175.900 -0.245 0.000 1.119 42 Y CA -1.346 56.472 58.100 -0.471 0.000 1.060 42 Y CB 0.770 38.724 38.460 -0.843 0.000 1.294 42 Y HN -0.034 nan 8.280 nan 0.000 0.472 43 S N 2.314 118.009 115.700 -0.008 0.000 2.513 43 S HA 0.646 5.116 4.470 0.000 0.000 0.299 43 S C -3.068 171.641 174.600 0.181 0.000 1.087 43 S CA -1.484 56.734 58.200 0.029 0.000 1.012 43 S CB 1.802 64.993 63.200 -0.016 0.000 1.044 43 S HN 0.488 nan 8.310 nan 0.000 0.485 44 P HA 0.489 nan 4.420 nan 0.000 0.292 44 P C -0.961 176.376 177.300 0.062 0.000 1.287 44 P CA -0.761 62.418 63.100 0.132 0.000 0.800 44 P CB 0.704 32.487 31.700 0.138 0.000 0.945 45 K N 2.367 122.793 120.400 0.044 0.000 2.281 45 K HA 0.573 4.893 4.320 0.000 0.000 0.242 45 K C -0.405 176.228 176.600 0.056 0.000 0.971 45 K CA -1.057 55.255 56.287 0.042 0.000 0.834 45 K CB 1.618 34.142 32.500 0.040 0.000 1.181 45 K HN 0.302 nan 8.250 nan 0.000 0.435 46 I N 1.069 121.685 120.570 0.076 0.000 2.412 46 I HA 0.299 4.469 4.170 0.000 0.000 0.296 46 I C -1.005 175.234 176.117 0.204 0.000 0.987 46 I CA -0.662 60.719 61.300 0.136 0.000 1.180 46 I CB 1.677 39.735 38.000 0.096 0.000 1.340 46 I HN 0.198 nan 8.210 nan 0.000 0.455 47 V N 5.373 125.428 119.914 0.234 0.000 2.668 47 V HA 0.682 4.802 4.120 0.000 0.000 0.304 47 V C 0.158 176.222 176.094 -0.050 0.000 1.071 47 V CA -0.878 61.495 62.300 0.122 0.000 0.894 47 V CB 1.508 33.355 31.823 0.041 0.000 1.008 47 V HN 0.824 nan 8.190 nan 0.000 0.425 48 G N 1.851 110.479 108.800 -0.288 0.000 2.322 48 G HA2 0.685 4.645 3.960 0.000 0.000 0.309 48 G HA3 0.685 4.645 3.960 0.000 0.000 0.309 48 G C 0.047 174.688 174.900 -0.432 0.000 1.121 48 G CA 0.220 44.802 45.100 -0.863 0.000 0.886 48 G HN 1.145 nan 8.290 nan 0.000 0.447 49 G N 0.717 109.258 108.800 -0.433 0.000 3.176 49 G HA2 0.431 4.391 3.960 0.000 0.000 0.272 49 G HA3 0.431 4.391 3.960 0.000 0.000 0.272 49 G C 0.830 175.604 174.900 -0.210 0.000 1.349 49 G CA -0.695 44.263 45.100 -0.237 0.000 0.953 49 G HN 0.494 nan 8.290 nan 0.000 0.559 50 I N 0.178 120.669 120.570 -0.131 0.000 2.226 50 I HA -0.057 4.113 4.170 0.000 0.000 0.245 50 I C 2.618 178.681 176.117 -0.089 0.000 1.100 50 I CA 2.025 63.268 61.300 -0.095 0.000 1.374 50 I CB 0.059 38.021 38.000 -0.065 0.000 1.057 50 I HN 0.551 nan 8.210 nan 0.000 0.413 51 G N -0.887 107.859 108.800 -0.089 0.000 2.426 51 G HA2 0.352 4.312 3.960 0.000 0.000 0.214 51 G HA3 0.352 4.312 3.960 0.000 0.000 0.214 51 G C 0.670 175.533 174.900 -0.061 0.000 1.156 51 G CA 0.728 45.791 45.100 -0.061 0.000 0.802 51 G HN 0.591 nan 8.290 nan 0.000 0.534 52 G N -1.385 107.339 108.800 -0.126 0.000 2.441 52 G HA2 0.411 4.371 3.960 0.000 0.000 0.225 52 G HA3 0.411 4.371 3.960 0.000 0.000 0.225 52 G C -1.704 173.018 174.900 -0.297 0.000 1.200 52 G CA -0.935 44.110 45.100 -0.091 0.000 0.947 52 G HN 0.023 nan 8.290 nan 0.000 0.484 53 F N 0.774 120.722 119.950 -0.003 0.000 2.507 53 F HA 0.801 5.328 4.527 -0.000 0.000 0.327 53 F C 0.637 176.436 175.800 -0.003 0.000 1.068 53 F CA -0.722 57.277 58.000 -0.002 0.000 0.965 53 F CB 2.080 41.079 39.000 -0.001 0.000 1.192 53 F HN 0.555 nan 8.300 nan 0.000 0.476 54 I N -0.356 120.307 120.570 0.155 0.000 2.828 54 I HA 0.614 4.784 4.170 0.000 0.000 0.302 54 I C -1.111 175.067 176.117 0.102 0.000 1.101 54 I CA -1.007 60.350 61.300 0.095 0.000 1.031 54 I CB 2.030 40.048 38.000 0.031 0.000 1.231 54 I HN 0.295 nan 8.210 nan 0.000 0.427 55 N N 2.994 121.732 118.700 0.065 0.000 2.499 55 N HA 0.558 5.298 4.740 0.000 0.000 0.281 55 N C -0.464 175.059 175.510 0.022 0.000 1.098 55 N CA -0.072 53.005 53.050 0.045 0.000 0.979 55 N CB 1.705 40.207 38.487 0.025 0.000 1.121 55 N HN 0.894 nan 8.380 nan 0.000 0.466 56 T N -1.845 112.717 114.554 0.014 0.000 2.838 56 T HA 0.561 4.911 4.350 0.000 0.000 0.292 56 T C -0.692 173.977 174.700 -0.052 0.000 1.113 56 T CA -1.003 61.092 62.100 -0.008 0.000 1.008 56 T CB 1.733 70.613 68.868 0.020 0.000 1.259 56 T HN 0.215 nan 8.240 nan 0.000 0.520 57 K N 0.988 121.331 120.400 -0.094 0.000 2.394 57 K HA 0.414 4.734 4.320 0.000 0.000 0.260 57 K C -0.639 175.896 176.600 -0.108 0.000 0.967 57 K CA -0.609 55.549 56.287 -0.214 0.000 0.855 57 K CB 2.136 34.298 32.500 -0.563 0.000 1.101 57 K HN 0.663 nan 8.250 nan 0.000 0.433 58 E N 3.277 123.414 120.200 -0.106 0.000 2.200 58 E HA 0.152 4.502 4.350 0.000 0.000 0.283 58 E C -1.266 175.197 176.600 -0.228 0.000 1.015 58 E CA -0.520 55.840 56.400 -0.067 0.000 0.819 58 E CB 0.636 30.332 29.700 -0.007 0.000 1.081 58 E HN 0.389 nan 8.360 nan 0.000 0.397 59 Y N 2.847 123.191 120.300 0.073 0.000 2.364 59 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 59 Y C 0.085 176.007 175.900 0.038 0.000 0.975 59 Y CA -0.796 57.345 58.100 0.068 0.000 1.089 59 Y CB 1.734 40.231 38.460 0.061 0.000 1.192 59 Y HN 0.342 nan 8.280 nan 0.000 0.454 60 K N 2.015 122.506 120.400 0.152 0.000 2.166 60 K HA 0.342 4.662 4.320 0.000 0.000 0.245 60 K C -0.163 176.489 176.600 0.087 0.000 0.967 60 K CA -0.778 55.561 56.287 0.086 0.000 0.863 60 K CB 0.778 33.305 32.500 0.045 0.000 1.107 60 K HN 0.697 nan 8.250 nan 0.000 0.436 61 N N -0.312 118.418 118.700 0.051 0.000 2.716 61 N HA -0.176 4.564 4.740 0.000 0.000 0.250 61 N C -0.843 174.694 175.510 0.044 0.000 1.033 61 N CA 0.444 53.517 53.050 0.038 0.000 0.727 61 N CB -1.534 36.970 38.487 0.029 0.000 0.950 61 N HN 0.122 nan 8.380 nan 0.000 0.541 62 V N 0.464 120.406 119.914 0.045 0.000 2.555 62 V HA 0.085 4.205 4.120 0.000 0.000 0.286 62 V C 1.011 177.113 176.094 0.013 0.000 1.044 62 V CA -0.174 62.146 62.300 0.033 0.000 1.026 62 V CB 1.872 33.714 31.823 0.031 0.000 0.981 62 V HN 0.164 nan 8.190 nan 0.000 0.480 63 E N 4.701 124.913 120.200 0.019 0.000 2.194 63 E HA 0.436 4.786 4.350 0.000 0.000 0.284 63 E C -1.142 175.484 176.600 0.043 0.000 1.035 63 E CA -0.335 56.079 56.400 0.023 0.000 0.836 63 E CB 0.841 30.557 29.700 0.026 0.000 1.070 63 E HN 0.583 nan 8.360 nan 0.000 0.401 64 I N 3.776 124.370 120.570 0.039 0.000 2.465 64 I HA 0.224 4.394 4.170 0.000 0.000 0.291 64 I C -0.730 175.447 176.117 0.099 0.000 1.014 64 I CA -0.801 60.547 61.300 0.080 0.000 1.093 64 I CB 1.910 39.919 38.000 0.016 0.000 1.267 64 I HN 0.396 nan 8.210 nan 0.000 0.431 65 E N 5.266 125.566 120.200 0.167 0.000 2.114 65 E HA 0.609 4.959 4.350 0.000 0.000 0.266 65 E C -1.157 175.589 176.600 0.244 0.000 0.896 65 E CA -0.362 56.135 56.400 0.163 0.000 0.750 65 E CB 2.532 32.305 29.700 0.121 0.000 1.121 65 E HN 0.292 nan 8.360 nan 0.000 0.413 66 V N 4.752 124.785 119.914 0.198 0.000 2.969 66 V HA 0.271 4.391 4.120 0.000 0.000 0.304 66 V C -0.506 175.687 176.094 0.164 0.000 1.192 66 V CA -0.820 61.611 62.300 0.219 0.000 0.962 66 V CB 1.328 33.339 31.823 0.312 0.000 1.045 66 V HN 0.834 nan 8.190 nan 0.000 0.428 67 L N 4.888 126.208 121.223 0.163 0.000 3.851 67 L HA -0.264 4.076 4.340 0.000 0.000 0.438 67 L C 0.934 177.868 176.870 0.107 0.000 1.171 67 L CA 1.284 56.212 54.840 0.146 0.000 0.895 67 L CB -1.636 40.526 42.059 0.173 0.000 1.800 67 L HN 1.086 nan 8.230 nan 0.000 0.960 68 N N -2.458 116.298 118.700 0.094 0.000 2.965 68 N HA -0.165 4.575 4.740 0.000 0.000 0.232 68 N C -0.167 175.375 175.510 0.052 0.000 0.913 68 N CA 1.894 54.982 53.050 0.062 0.000 0.981 68 N CB -0.104 38.413 38.487 0.051 0.000 1.077 68 N HN 0.503 nan 8.380 nan 0.000 0.589 69 K N 0.795 121.234 120.400 0.064 0.000 2.166 69 K HA 0.461 4.781 4.320 0.000 0.000 0.245 69 K C -0.217 176.414 176.600 0.052 0.000 0.967 69 K CA -0.588 55.729 56.287 0.049 0.000 0.863 69 K CB 2.132 34.661 32.500 0.048 0.000 1.107 69 K HN 0.028 nan 8.250 nan 0.000 0.436 70 K N 1.467 121.887 120.400 0.034 0.000 2.323 70 K HA 0.365 4.685 4.320 0.000 0.000 0.259 70 K C -0.696 175.914 176.600 0.017 0.000 0.947 70 K CA -0.624 55.681 56.287 0.030 0.000 0.819 70 K CB 1.286 33.797 32.500 0.019 0.000 1.109 70 K HN 0.534 nan 8.250 nan 0.000 0.429 71 V N 0.408 120.328 119.914 0.009 0.000 3.141 71 V HA 0.681 4.801 4.120 0.000 0.000 0.312 71 V C -1.107 174.977 176.094 -0.016 0.000 1.157 71 V CA -1.174 61.119 62.300 -0.012 0.000 1.041 71 V CB 2.001 33.803 31.823 -0.035 0.000 1.071 71 V HN 0.774 nan 8.190 nan 0.000 0.441 72 R N 0.856 121.343 120.500 -0.021 0.000 2.480 72 R HA 0.883 5.223 4.340 0.000 0.000 0.306 72 R C -0.594 175.686 176.300 -0.032 0.000 0.958 72 R CA -0.060 56.030 56.100 -0.016 0.000 0.861 72 R CB 1.872 32.170 30.300 -0.002 0.000 1.171 72 R HN 1.268 nan 8.270 nan 0.000 0.445 73 A N 1.518 124.312 122.820 -0.042 0.000 2.568 73 A HA 0.570 4.890 4.320 0.000 0.000 0.291 73 A C -0.886 176.681 177.584 -0.029 0.000 1.159 73 A CA -0.651 51.354 52.037 -0.054 0.000 0.679 73 A CB 1.758 20.688 19.000 -0.117 0.000 1.285 73 A HN 0.468 nan 8.150 nan 0.000 0.428 74 T N 1.644 116.185 114.554 -0.021 0.000 2.832 74 T HA 0.508 4.858 4.350 0.000 0.000 0.296 74 T C -0.328 174.378 174.700 0.010 0.000 0.968 74 T CA 0.318 62.427 62.100 0.015 0.000 1.107 74 T CB 0.038 68.917 68.868 0.018 0.000 0.916 74 T HN 0.359 nan 8.240 nan 0.000 0.517 75 I N 3.660 124.273 120.570 0.071 0.000 2.466 75 I HA 0.380 4.550 4.170 0.000 0.000 0.289 75 I C -0.053 176.167 176.117 0.171 0.000 1.026 75 I CA -0.646 60.708 61.300 0.090 0.000 1.078 75 I CB 1.929 39.977 38.000 0.079 0.000 1.249 75 I HN 0.586 nan 8.210 nan 0.000 0.429 76 M N 3.721 123.400 119.600 0.131 0.000 2.444 76 M HA 0.358 4.838 4.480 0.000 0.000 0.319 76 M C -0.081 176.304 176.300 0.142 0.000 1.183 76 M CA -0.115 55.269 55.300 0.140 0.000 1.032 76 M CB 1.740 34.386 32.600 0.078 0.000 1.569 76 M HN 0.434 nan 8.290 nan 0.000 0.468 77 T N 1.211 115.848 114.554 0.139 0.000 2.841 77 T HA 0.768 5.118 4.350 0.000 0.000 0.285 77 T C -0.579 174.142 174.700 0.036 0.000 0.991 77 T CA -0.487 61.670 62.100 0.095 0.000 0.966 77 T CB 1.404 70.366 68.868 0.158 0.000 0.962 77 T HN 0.884 nan 8.240 nan 0.000 0.438 78 G N 1.771 110.581 108.800 0.017 0.000 2.488 78 G HA2 0.386 4.346 3.960 0.000 0.000 0.301 78 G HA3 0.386 4.346 3.960 0.000 0.000 0.301 78 G C -1.471 173.426 174.900 -0.005 0.000 1.339 78 G CA -0.758 44.343 45.100 0.002 0.000 0.803 78 G HN 0.509 nan 8.290 nan 0.000 0.482 79 D N 0.551 120.947 120.400 -0.006 0.000 2.540 79 D HA 0.402 5.043 4.640 0.000 0.000 0.237 79 D C 0.069 176.362 176.300 -0.012 0.000 1.181 79 D CA 0.751 54.745 54.000 -0.009 0.000 1.119 79 D CB 0.076 40.873 40.800 -0.006 0.000 1.119 79 D HN 0.377 nan 8.370 nan 0.000 0.498 80 T N 2.341 116.886 114.554 -0.015 0.000 2.812 80 T HA 0.379 4.729 4.350 0.000 0.000 0.282 80 T C -1.617 173.067 174.700 -0.026 0.000 0.990 80 T CA -1.844 60.245 62.100 -0.020 0.000 0.960 80 T CB 1.429 70.289 68.868 -0.014 0.000 0.948 80 T HN 0.048 nan 8.240 nan 0.000 0.438 81 P HA 0.207 nan 4.420 nan 0.000 0.219 81 P C -0.080 177.195 177.300 -0.040 0.000 1.150 81 P CA 0.834 63.914 63.100 -0.034 0.000 0.814 81 P CB 0.239 31.919 31.700 -0.034 0.000 0.787 82 I N -0.274 120.270 120.570 -0.043 0.000 2.582 82 I HA 0.234 4.404 4.170 0.000 0.000 0.292 82 I C -0.398 175.686 176.117 -0.056 0.000 1.066 82 I CA -1.180 60.087 61.300 -0.055 0.000 1.053 82 I CB 1.889 39.855 38.000 -0.057 0.000 1.241 82 I HN -0.281 nan 8.210 nan 0.000 0.421 83 N N 6.432 125.086 118.700 -0.078 0.000 2.470 83 N HA 0.399 5.139 4.740 0.000 0.000 0.268 83 N C -0.727 174.725 175.510 -0.098 0.000 1.136 83 N CA 0.091 53.092 53.050 -0.082 0.000 0.961 83 N CB 1.266 39.679 38.487 -0.123 0.000 1.067 83 N HN 0.440 nan 8.380 nan 0.000 0.468 84 I N 2.486 123.050 120.570 -0.010 0.000 2.378 84 I HA 0.271 4.441 4.170 0.000 0.000 0.291 84 I C -0.638 175.641 176.117 0.271 0.000 0.992 84 I CA -0.617 60.712 61.300 0.049 0.000 1.154 84 I CB 0.960 38.982 38.000 0.037 0.000 1.315 84 I HN 0.201 nan 8.210 nan 0.000 0.448 85 F N 4.779 124.703 119.950 -0.042 0.000 2.332 85 F HA 0.540 5.067 4.527 0.000 0.000 0.368 85 F C 0.779 176.554 175.800 -0.042 0.000 1.110 85 F CA -1.154 56.824 58.000 -0.037 0.000 1.087 85 F CB 1.060 40.034 39.000 -0.042 0.000 1.235 85 F HN 0.414 nan 8.300 nan 0.000 0.470 86 G N 3.156 112.022 108.800 0.110 0.000 2.583 86 G HA2 0.290 4.250 3.960 0.000 0.000 0.280 86 G HA3 0.290 4.250 3.960 0.000 0.000 0.280 86 G C 1.000 175.902 174.900 0.004 0.000 1.376 86 G CA -0.657 44.467 45.100 0.040 0.000 1.043 86 G HN 0.532 nan 8.290 nan 0.000 0.538 87 R N 0.253 120.750 120.500 -0.005 0.000 2.170 87 R HA -0.158 4.182 4.340 0.000 0.000 0.242 87 R C 2.376 178.659 176.300 -0.028 0.000 1.145 87 R CA 1.613 57.705 56.100 -0.014 0.000 0.984 87 R CB -0.186 30.108 30.300 -0.009 0.000 0.869 87 R HN 0.674 nan 8.270 nan 0.000 0.455 88 N N 1.162 119.838 118.700 -0.040 0.000 2.120 88 N HA -0.177 4.563 4.740 0.000 0.000 0.188 88 N C 1.674 177.134 175.510 -0.083 0.000 1.024 88 N CA 1.500 54.518 53.050 -0.053 0.000 0.852 88 N CB -0.339 38.118 38.487 -0.050 0.000 1.003 88 N HN 0.283 nan 8.380 nan 0.000 0.424 89 I N -0.102 120.390 120.570 -0.130 0.000 2.400 89 I HA -0.110 4.060 4.170 0.000 0.000 0.248 89 I C 1.848 177.906 176.117 -0.099 0.000 1.109 89 I CA 0.314 61.499 61.300 -0.193 0.000 1.425 89 I CB -0.136 37.598 38.000 -0.444 0.000 1.094 89 I HN -0.010 nan 8.210 nan 0.000 0.425 90 L N 0.742 121.935 121.223 -0.050 0.000 2.042 90 L HA -0.206 4.134 4.340 0.000 0.000 0.210 90 L C 2.639 179.501 176.870 -0.012 0.000 1.076 90 L CA 2.099 56.931 54.840 -0.014 0.000 0.749 90 L CB -1.561 40.495 42.059 -0.006 0.000 0.893 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 T N -0.576 113.967 114.554 -0.019 0.000 2.708 91 T HA -0.168 4.182 4.350 0.000 0.000 0.266 91 T C 1.954 176.646 174.700 -0.013 0.000 1.037 91 T CA 1.296 63.389 62.100 -0.012 0.000 1.146 91 T CB -0.444 68.416 68.868 -0.014 0.000 0.865 91 T HN 0.407 nan 8.240 nan 0.000 0.435 92 A N 1.259 124.063 122.820 -0.026 0.000 1.972 92 A HA -0.005 4.315 4.320 0.000 0.000 0.219 92 A C 2.049 179.626 177.584 -0.011 0.000 1.169 92 A CA 1.109 53.131 52.037 -0.024 0.000 0.635 92 A CB -0.611 18.364 19.000 -0.042 0.000 0.810 92 A HN 0.335 nan 8.150 nan 0.000 0.446 93 L N -1.376 119.844 121.223 -0.006 0.000 2.395 93 L HA 0.167 4.507 4.340 0.000 0.000 0.218 93 L C 1.782 178.666 176.870 0.024 0.000 1.130 93 L CA 1.320 56.170 54.840 0.016 0.000 0.826 93 L CB -1.276 40.803 42.059 0.033 0.000 0.941 93 L HN 0.712 nan 8.230 nan 0.000 0.451 94 G N -0.235 108.575 108.800 0.017 0.000 2.149 94 G HA2 -0.336 3.624 3.960 0.000 0.000 0.235 94 G HA3 -0.336 3.624 3.960 0.000 0.000 0.235 94 G C 0.367 175.285 174.900 0.030 0.000 1.018 94 G CA 0.494 45.606 45.100 0.021 0.000 0.728 94 G HN 0.306 nan 8.290 nan 0.000 0.508 95 M N 1.554 121.171 119.600 0.028 0.000 2.242 95 M HA 0.573 5.053 4.480 0.000 0.000 0.344 95 M C 0.778 177.093 176.300 0.025 0.000 1.140 95 M CA 0.722 56.042 55.300 0.033 0.000 1.160 95 M CB 0.893 33.505 32.600 0.021 0.000 1.491 95 M HN 0.858 nan 8.290 nan 0.000 0.459 96 S N 4.028 119.747 115.700 0.033 0.000 2.588 96 S HA 0.632 5.102 4.470 0.000 0.000 0.275 96 S C -1.073 173.545 174.600 0.031 0.000 1.130 96 S CA -1.185 57.031 58.200 0.027 0.000 0.855 96 S CB 1.098 64.314 63.200 0.027 0.000 1.116 96 S HN 0.746 nan 8.310 nan 0.000 0.472 97 L N 1.910 123.147 121.223 0.024 0.000 2.312 97 L HA 0.536 4.877 4.340 0.000 0.000 0.281 97 L C -0.750 176.138 176.870 0.030 0.000 1.070 97 L CA -0.469 54.387 54.840 0.027 0.000 0.805 97 L CB 1.107 43.177 42.059 0.018 0.000 1.174 97 L HN 0.798 nan 8.230 nan 0.000 0.434 98 N N 3.248 121.970 118.700 0.037 0.000 2.229 98 N HA 0.650 5.390 4.740 0.000 0.000 0.298 98 N C -1.354 174.176 175.510 0.033 0.000 1.114 98 N CA -0.634 52.437 53.050 0.034 0.000 0.776 98 N CB 2.566 41.075 38.487 0.038 0.000 1.501 98 N HN 0.362 nan 8.380 nan 0.000 0.474 99 L N 0.000 121.239 121.223 0.027 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.855 54.840 0.025 0.000 0.813 99 L CB 0.000 42.072 42.059 0.022 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502