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 3ecg_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 0.000 177.226 177.300 -0.124 0.000 1.155 1 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 1 P CB 0.000 31.637 31.700 -0.106 0.000 0.726 2 Q N 1.007 120.655 119.800 -0.253 0.000 2.321 2 Q HA 0.634 4.979 4.340 0.008 0.000 0.270 2 Q C -1.608 174.166 176.000 -0.376 0.000 1.032 2 Q CA -0.541 55.165 55.803 -0.162 0.000 0.784 2 Q CB 1.350 30.051 28.738 -0.062 0.000 1.264 2 Q HN 0.325 nan 8.270 nan 0.000 0.448 3 F N 2.079 122.047 119.950 0.031 0.000 2.385 3 F HA 0.227 4.756 4.527 0.003 0.000 0.360 3 F C 1.213 177.033 175.800 0.033 0.000 1.122 3 F CA -0.520 57.500 58.000 0.033 0.000 1.090 3 F CB 1.843 40.855 39.000 0.019 0.000 1.150 3 F HN 0.704 nan 8.300 nan 0.000 0.472 4 S N 2.909 118.715 115.700 0.177 0.000 2.562 4 S HA 0.068 4.543 4.470 0.008 0.000 0.221 4 S C 1.020 175.631 174.600 0.019 0.000 0.975 4 S CA 0.169 58.463 58.200 0.156 0.000 0.918 4 S CB -0.429 62.961 63.200 0.317 0.000 0.772 4 S HN 0.780 nan 8.310 nan 0.000 0.531 5 L N -2.524 118.727 121.223 0.048 0.000 4.937 5 L HA -0.228 4.117 4.340 0.008 0.000 0.422 5 L C 1.019 177.798 176.870 -0.151 0.000 1.059 5 L CA 0.923 55.724 54.840 -0.066 0.000 1.111 5 L CB -2.376 39.595 42.059 -0.147 0.000 2.033 5 L HN 0.454 nan 8.230 nan 0.000 0.708 6 W N 1.554 122.878 121.300 0.041 0.000 2.425 6 W HA -0.037 4.628 4.660 0.007 0.000 0.277 6 W C 1.638 178.173 176.519 0.025 0.000 1.231 6 W CA 1.282 58.643 57.345 0.027 0.000 1.248 6 W CB 0.139 29.611 29.460 0.020 0.000 1.117 6 W HN 0.288 nan 8.180 nan 0.000 0.568 7 K N 0.126 120.666 120.400 0.234 0.000 2.350 7 K HA 0.553 4.878 4.320 0.008 0.000 0.241 7 K C -0.299 176.356 176.600 0.092 0.000 0.994 7 K CA -1.057 55.316 56.287 0.144 0.000 0.839 7 K CB 1.098 33.681 32.500 0.138 0.000 1.244 7 K HN -0.246 nan 8.250 nan 0.000 0.443 8 R N 1.590 122.124 120.500 0.056 0.000 2.522 8 R HA 0.071 4.416 4.340 0.008 0.000 0.284 8 R C -1.932 174.386 176.300 0.031 0.000 1.032 8 R CA -1.203 54.909 56.100 0.020 0.000 1.049 8 R CB -0.068 30.231 30.300 -0.001 0.000 0.956 8 R HN 0.465 nan 8.270 nan 0.000 0.422 9 P HA 0.069 nan 4.420 nan 0.000 0.260 9 P C -0.841 176.366 177.300 -0.155 0.000 1.651 9 P CA 0.044 63.097 63.100 -0.078 0.000 1.139 9 P CB 0.501 32.032 31.700 -0.280 0.000 1.756 10 V N 4.675 124.565 119.914 -0.040 0.000 2.495 10 V HA 0.469 4.594 4.120 0.008 0.000 0.298 10 V C 0.606 176.685 176.094 -0.026 0.000 1.031 10 V CA -0.701 61.555 62.300 -0.074 0.000 0.871 10 V CB 2.201 33.990 31.823 -0.056 0.000 0.988 10 V HN 0.402 nan 8.190 nan 0.000 0.432 11 V N 1.449 121.312 119.914 -0.085 0.000 3.102 11 V HA 0.720 4.845 4.120 0.008 0.000 0.312 11 V C -0.217 175.806 176.094 -0.118 0.000 1.135 11 V CA -0.665 61.614 62.300 -0.035 0.000 1.022 11 V CB 2.129 33.967 31.823 0.024 0.000 1.056 11 V HN 0.683 nan 8.190 nan 0.000 0.436 12 T N 2.491 116.993 114.554 -0.087 0.000 2.780 12 T HA 0.750 5.105 4.350 0.008 0.000 0.294 12 T C 0.124 174.715 174.700 -0.182 0.000 0.949 12 T CA 0.484 62.481 62.100 -0.173 0.000 1.074 12 T CB 0.935 69.717 68.868 -0.144 0.000 0.910 12 T HN 1.374 nan 8.240 nan 0.000 0.501 13 A N 3.166 125.811 122.820 -0.291 0.000 2.350 13 A HA 0.805 5.130 4.320 0.008 0.000 0.318 13 A C -1.582 175.804 177.584 -0.329 0.000 1.132 13 A CA -0.787 51.161 52.037 -0.149 0.000 0.811 13 A CB 0.964 19.891 19.000 -0.122 0.000 1.313 13 A HN 0.790 nan 8.150 nan 0.000 0.454 14 Y N 0.280 120.619 120.300 0.065 0.000 2.328 14 Y HA 0.537 5.094 4.550 0.012 0.000 0.336 14 Y C -0.162 175.786 175.900 0.080 0.000 0.960 14 Y CA -0.362 57.770 58.100 0.052 0.000 1.134 14 Y CB 1.555 40.037 38.460 0.036 0.000 1.166 14 Y HN 0.419 nan 8.280 nan 0.000 0.464 15 I N 3.647 124.313 120.570 0.160 0.000 2.354 15 I HA 0.217 4.392 4.170 0.008 0.000 0.286 15 I C -0.059 176.109 176.117 0.084 0.000 1.007 15 I CA -0.542 60.832 61.300 0.124 0.000 1.167 15 I CB 1.048 39.111 38.000 0.105 0.000 1.320 15 I HN 0.728 nan 8.210 nan 0.000 0.458 16 E N 4.648 124.892 120.200 0.073 0.000 2.440 16 E HA -0.289 4.066 4.350 0.008 0.000 0.246 16 E C 1.115 177.754 176.600 0.064 0.000 1.165 16 E CA 0.606 57.033 56.400 0.046 0.000 0.726 16 E CB -1.215 28.491 29.700 0.009 0.000 1.271 16 E HN 1.227 nan 8.360 nan 0.000 0.397 17 G N -0.158 108.710 108.800 0.114 0.000 2.199 17 G HA2 -0.357 3.608 3.960 0.008 0.000 0.254 17 G HA3 -0.357 3.608 3.960 0.008 0.000 0.254 17 G C 0.111 175.144 174.900 0.221 0.000 0.982 17 G CA 0.581 45.765 45.100 0.141 0.000 0.632 17 G HN 0.349 nan 8.290 nan 0.000 0.529 18 Q N 1.562 121.458 119.800 0.160 0.000 2.278 18 Q HA 0.437 4.782 4.340 0.008 0.000 0.257 18 Q C -2.536 173.475 176.000 0.019 0.000 0.928 18 Q CA -1.948 53.915 55.803 0.100 0.000 0.932 18 Q CB 2.158 30.914 28.738 0.030 0.000 1.221 18 Q HN 0.284 nan 8.270 nan 0.000 0.434 19 P HA 0.079 nan 4.420 nan 0.000 0.276 19 P C -0.801 176.341 177.300 -0.264 0.000 1.235 19 P CA -0.151 62.685 63.100 -0.440 0.000 0.772 19 P CB 0.983 32.460 31.700 -0.371 0.000 0.871 20 V N 0.004 119.734 119.914 -0.307 0.000 2.888 20 V HA 0.501 4.626 4.120 0.008 0.000 0.309 20 V C -0.496 175.440 176.094 -0.264 0.000 1.114 20 V CA -1.028 61.141 62.300 -0.218 0.000 0.940 20 V CB 2.490 34.218 31.823 -0.158 0.000 1.021 20 V HN 0.264 nan 8.190 nan 0.000 0.426 21 E N 2.749 122.823 120.200 -0.210 0.000 2.289 21 E HA 0.553 4.908 4.350 0.008 0.000 0.278 21 E C -0.235 176.210 176.600 -0.259 0.000 1.032 21 E CA -0.141 56.134 56.400 -0.209 0.000 0.854 21 E CB 1.961 31.577 29.700 -0.139 0.000 1.046 21 E HN 1.139 nan 8.360 nan 0.000 0.409 22 V N 0.468 120.176 119.914 -0.343 0.000 2.789 22 V HA 0.480 4.605 4.120 0.008 0.000 0.311 22 V C -0.636 175.271 176.094 -0.312 0.000 1.073 22 V CA -1.302 60.730 62.300 -0.446 0.000 0.921 22 V CB 1.832 33.033 31.823 -1.036 0.000 1.009 22 V HN 0.444 nan 8.190 nan 0.000 0.426 23 L N 4.841 125.931 121.223 -0.221 0.000 2.276 23 L HA 0.553 4.898 4.340 0.008 0.000 0.286 23 L C -0.304 176.487 176.870 -0.130 0.000 1.061 23 L CA -0.141 54.607 54.840 -0.153 0.000 0.807 23 L CB 0.728 42.729 42.059 -0.097 0.000 1.177 23 L HN 0.727 nan 8.230 nan 0.000 0.429 24 L N 5.256 126.376 121.223 -0.172 0.000 2.325 24 L HA 0.328 4.673 4.340 0.008 0.000 0.284 24 L C -0.439 176.369 176.870 -0.104 0.000 1.089 24 L CA -0.082 54.671 54.840 -0.145 0.000 0.836 24 L CB 0.342 42.215 42.059 -0.309 0.000 1.184 24 L HN 0.573 nan 8.230 nan 0.000 0.444 25 D N 1.810 122.187 120.400 -0.037 0.000 2.440 25 D HA 0.111 4.756 4.640 0.008 0.000 0.252 25 D C 1.129 177.417 176.300 -0.020 0.000 1.180 25 D CA -0.382 53.599 54.000 -0.032 0.000 0.894 25 D CB 1.571 42.363 40.800 -0.013 0.000 1.111 25 D HN 0.567 nan 8.370 nan 0.000 0.544 26 T N -0.220 114.316 114.554 -0.030 0.000 3.035 26 T HA 0.028 4.383 4.350 0.008 0.000 0.268 26 T C 1.669 176.358 174.700 -0.017 0.000 1.109 26 T CA 0.712 62.800 62.100 -0.021 0.000 1.119 26 T CB 0.076 68.930 68.868 -0.024 0.000 0.900 26 T HN 0.302 nan 8.240 nan 0.000 0.503 27 G N 0.596 109.384 108.800 -0.020 0.000 2.985 27 G HA2 0.495 4.459 3.960 0.008 0.000 0.209 27 G HA3 0.495 4.459 3.960 0.008 0.000 0.209 27 G C 0.435 175.328 174.900 -0.013 0.000 1.165 27 G CA 0.018 45.107 45.100 -0.018 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.498 123.314 122.820 -0.007 0.000 2.271 28 A HA 0.525 4.850 4.320 0.008 0.000 0.317 28 A C 0.697 178.283 177.584 0.002 0.000 1.245 28 A CA -0.498 51.539 52.037 0.001 0.000 0.857 28 A CB 0.831 19.837 19.000 0.011 0.000 1.175 28 A HN 0.049 nan 8.150 nan 0.000 0.512 29 D N 1.044 121.445 120.400 0.002 0.000 2.144 29 D HA -0.059 4.585 4.640 0.008 0.000 0.199 29 D C 0.058 176.358 176.300 -0.001 0.000 0.984 29 D CA 1.557 55.558 54.000 0.001 0.000 0.834 29 D CB 0.263 41.065 40.800 0.004 0.000 0.955 29 D HN 0.629 nan 8.370 nan 0.000 0.465 30 D N -0.606 119.798 120.400 0.006 0.000 2.450 30 D HA 0.352 4.997 4.640 0.008 0.000 0.238 30 D C -0.578 175.732 176.300 0.016 0.000 1.020 30 D CA -0.454 53.549 54.000 0.005 0.000 1.010 30 D CB 1.842 42.651 40.800 0.014 0.000 1.342 30 D HN -0.267 nan 8.370 nan 0.000 0.530 31 S N 0.115 115.823 115.700 0.013 0.000 2.454 31 S HA 0.619 5.094 4.470 0.008 0.000 0.306 31 S C -0.107 174.538 174.600 0.075 0.000 1.100 31 S CA -0.621 57.608 58.200 0.048 0.000 1.087 31 S CB 0.763 63.929 63.200 -0.057 0.000 1.019 31 S HN 0.228 nan 8.310 nan 0.000 0.480 32 I N 2.723 123.358 120.570 0.107 0.000 2.534 32 I HA 0.542 4.717 4.170 0.008 0.000 0.288 32 I C -1.066 175.106 176.117 0.091 0.000 1.077 32 I CA -0.894 60.457 61.300 0.085 0.000 1.051 32 I CB 1.967 39.999 38.000 0.054 0.000 1.234 32 I HN 0.244 nan 8.210 nan 0.000 0.425 33 V N 4.125 124.087 119.914 0.080 0.000 2.789 33 V HA 0.813 4.938 4.120 0.008 0.000 0.311 33 V C 0.033 176.143 176.094 0.026 0.000 1.073 33 V CA -0.533 61.801 62.300 0.057 0.000 0.921 33 V CB 1.892 33.766 31.823 0.083 0.000 1.009 33 V HN 0.866 nan 8.190 nan 0.000 0.426 34 A N 2.155 124.978 122.820 0.005 0.000 2.288 34 A HA 0.842 5.167 4.320 0.008 0.000 0.328 34 A C 1.150 178.725 177.584 -0.015 0.000 1.123 34 A CA 0.063 52.097 52.037 -0.005 0.000 0.861 34 A CB 1.031 20.026 19.000 -0.009 0.000 1.272 34 A HN 2.245 nan 8.150 nan 0.000 0.490 35 G N -1.038 107.753 108.800 -0.016 0.000 2.184 35 G HA2 -0.181 3.784 3.960 0.008 0.000 0.264 35 G HA3 -0.181 3.784 3.960 0.008 0.000 0.264 35 G C 0.211 175.097 174.900 -0.024 0.000 0.975 35 G CA 0.714 45.801 45.100 -0.020 0.000 0.642 35 G HN 2.016 nan 8.290 nan 0.000 0.536 36 I N -2.047 118.506 120.570 -0.028 0.000 2.569 36 I HA 0.897 5.072 4.170 0.008 0.000 0.296 36 I C -0.741 175.339 176.117 -0.063 0.000 1.028 36 I CA -1.364 59.911 61.300 -0.042 0.000 1.082 36 I CB 2.212 40.185 38.000 -0.044 0.000 1.264 36 I HN -0.038 nan 8.210 nan 0.000 0.429 37 E N 5.353 125.511 120.200 -0.070 0.000 2.134 37 E HA 0.431 4.786 4.350 0.008 0.000 0.278 37 E C -0.696 175.804 176.600 -0.168 0.000 0.959 37 E CA -0.394 55.954 56.400 -0.086 0.000 0.783 37 E CB 1.528 31.206 29.700 -0.037 0.000 1.095 37 E HN 0.835 nan 8.360 nan 0.000 0.399 38 L N 3.600 124.617 121.223 -0.344 0.000 2.766 38 L HA 0.501 4.846 4.340 0.008 0.000 0.242 38 L C 0.941 177.613 176.870 -0.331 0.000 1.136 38 L CA 0.245 54.733 54.840 -0.588 0.000 0.933 38 L CB -0.039 41.239 42.059 -1.302 0.000 1.241 38 L HN 0.826 nan 8.230 nan 0.000 0.522 39 G N 0.382 109.184 108.800 0.003 0.000 2.447 39 G HA2 -0.234 3.731 3.960 0.008 0.000 0.220 39 G HA3 -0.234 3.731 3.960 0.008 0.000 0.220 39 G C -0.136 175.028 174.900 0.441 0.000 1.261 39 G CA -0.254 44.966 45.100 0.200 0.000 1.000 39 G HN 0.013 nan 8.290 nan 0.000 0.515 40 N N 0.978 119.874 118.700 0.327 0.000 2.422 40 N HA 0.050 4.795 4.740 0.008 0.000 0.181 40 N C 0.293 175.879 175.510 0.127 0.000 1.080 40 N CA 0.340 53.559 53.050 0.282 0.000 0.893 40 N CB 0.003 38.563 38.487 0.123 0.000 0.973 40 N HN 0.390 nan 8.380 nan 0.000 0.456 41 N N 1.338 120.160 118.700 0.203 0.000 2.801 41 N HA 0.111 4.856 4.740 0.008 0.000 0.235 41 N C -0.891 174.618 175.510 -0.003 0.000 1.069 41 N CA -0.195 52.872 53.050 0.028 0.000 0.946 41 N CB 0.206 38.737 38.487 0.073 0.000 1.212 41 N HN 0.262 nan 8.380 nan 0.000 0.509 42 Y N -1.654 118.513 120.300 -0.221 0.000 2.669 42 Y HA 0.684 5.238 4.550 0.006 0.000 0.335 42 Y C -0.412 175.334 175.900 -0.256 0.000 1.116 42 Y CA -1.430 56.381 58.100 -0.481 0.000 1.081 42 Y CB 0.998 38.898 38.460 -0.932 0.000 1.297 42 Y HN 0.018 nan 8.280 nan 0.000 0.484 43 S N 3.102 118.780 115.700 -0.036 0.000 2.519 43 S HA 0.598 5.072 4.470 0.008 0.000 0.309 43 S C -2.982 171.695 174.600 0.129 0.000 1.100 43 S CA -1.837 56.362 58.200 -0.002 0.000 1.059 43 S CB 0.951 64.129 63.200 -0.037 0.000 1.008 43 S HN 0.525 nan 8.310 nan 0.000 0.478 44 P HA 0.348 nan 4.420 nan 0.000 0.280 44 P C -1.222 176.105 177.300 0.046 0.000 1.244 44 P CA -0.319 62.856 63.100 0.125 0.000 0.784 44 P CB 0.637 32.429 31.700 0.154 0.000 0.913 45 K N 2.038 122.453 120.400 0.025 0.000 2.555 45 K HA 0.595 4.920 4.320 0.008 0.000 0.279 45 K C -1.268 175.346 176.600 0.023 0.000 0.986 45 K CA -1.053 55.245 56.287 0.018 0.000 0.880 45 K CB 1.284 33.794 32.500 0.015 0.000 1.474 45 K HN 0.225 nan 8.250 nan 0.000 0.433 46 I N 1.726 122.312 120.570 0.026 0.000 2.412 46 I HA 0.340 4.515 4.170 0.008 0.000 0.296 46 I C -0.240 175.935 176.117 0.096 0.000 0.987 46 I CA -1.207 60.125 61.300 0.053 0.000 1.180 46 I CB 1.997 40.004 38.000 0.012 0.000 1.340 46 I HN 0.519 nan 8.210 nan 0.000 0.455 47 V N 2.485 122.479 119.914 0.133 0.000 2.715 47 V HA 0.980 5.105 4.120 0.008 0.000 0.310 47 V C -0.093 176.126 176.094 0.209 0.000 1.054 47 V CA -0.343 62.041 62.300 0.140 0.000 0.928 47 V CB 1.530 33.397 31.823 0.072 0.000 1.007 47 V HN 0.786 nan 8.190 nan 0.000 0.437 48 G N 0.953 109.847 108.800 0.156 0.000 2.453 48 G HA2 0.878 4.843 3.960 0.008 0.000 0.323 48 G HA3 0.878 4.843 3.960 0.008 0.000 0.323 48 G C -0.280 174.531 174.900 -0.148 0.000 1.198 48 G CA -0.259 44.797 45.100 -0.074 0.000 0.959 48 G HN 1.552 nan 8.290 nan 0.000 0.482 49 G N -0.665 107.975 108.800 -0.268 0.000 2.664 49 G HA2 0.463 4.428 3.960 0.008 0.000 0.303 49 G HA3 0.463 4.428 3.960 0.008 0.000 0.303 49 G C -0.934 173.843 174.900 -0.204 0.000 1.243 49 G CA -0.943 44.054 45.100 -0.173 0.000 0.826 49 G HN 0.696 nan 8.290 nan 0.000 0.498 50 I N 1.562 122.053 120.570 -0.132 0.000 2.618 50 I HA 0.341 4.516 4.170 0.008 0.000 0.284 50 I C 1.511 177.552 176.117 -0.127 0.000 1.146 50 I CA 1.926 63.156 61.300 -0.117 0.000 1.425 50 I CB 0.950 38.904 38.000 -0.075 0.000 1.383 50 I HN 1.219 nan 8.210 nan 0.000 0.562 51 G N 3.568 112.290 108.800 -0.130 0.000 2.232 51 G HA2 -0.059 3.905 3.960 0.008 0.000 0.226 51 G HA3 -0.059 3.905 3.960 0.008 0.000 0.226 51 G C 0.464 175.274 174.900 -0.150 0.000 0.996 51 G CA -0.177 44.859 45.100 -0.107 0.000 0.626 51 G HN 1.430 nan 8.290 nan 0.000 0.509 52 G N -1.118 107.501 108.800 -0.301 0.000 2.217 52 G HA2 0.475 4.439 3.960 0.008 0.000 0.126 52 G HA3 0.475 4.439 3.960 0.008 0.000 0.126 52 G C -0.803 173.620 174.900 -0.794 0.000 1.293 52 G CA 0.014 44.828 45.100 -0.476 0.000 1.219 52 G HN 1.156 nan 8.290 nan 0.000 0.477 53 F N 0.777 120.725 119.950 -0.002 0.000 2.613 53 F HA 0.820 5.351 4.527 0.007 0.000 0.314 53 F C 0.367 176.166 175.800 -0.003 0.000 1.075 53 F CA -0.693 57.306 58.000 -0.002 0.000 0.945 53 F CB 2.228 41.227 39.000 -0.002 0.000 1.310 53 F HN 0.676 nan 8.300 nan 0.000 0.467 54 I N -0.762 119.915 120.570 0.178 0.000 2.828 54 I HA 0.617 4.792 4.170 0.008 0.000 0.302 54 I C -1.095 175.075 176.117 0.088 0.000 1.101 54 I CA -1.021 60.341 61.300 0.103 0.000 1.031 54 I CB 2.032 40.063 38.000 0.053 0.000 1.231 54 I HN 0.328 nan 8.210 nan 0.000 0.427 55 N N 2.979 121.711 118.700 0.053 0.000 2.518 55 N HA 0.397 5.142 4.740 0.008 0.000 0.266 55 N C -0.279 175.238 175.510 0.012 0.000 1.196 55 N CA 0.132 53.199 53.050 0.028 0.000 0.947 55 N CB 1.452 39.947 38.487 0.013 0.000 1.098 55 N HN 0.892 nan 8.380 nan 0.000 0.450 56 T N -1.711 112.844 114.554 0.002 0.000 2.887 56 T HA 0.565 4.920 4.350 0.008 0.000 0.292 56 T C -0.628 174.033 174.700 -0.065 0.000 1.087 56 T CA -0.971 61.120 62.100 -0.015 0.000 1.009 56 T CB 1.834 70.710 68.868 0.014 0.000 1.203 56 T HN 0.234 nan 8.240 nan 0.000 0.518 57 K N 1.147 121.483 120.400 -0.107 0.000 2.394 57 K HA 0.401 4.726 4.320 0.008 0.000 0.260 57 K C -0.738 175.749 176.600 -0.188 0.000 0.967 57 K CA -0.571 55.553 56.287 -0.272 0.000 0.855 57 K CB 2.040 34.150 32.500 -0.651 0.000 1.101 57 K HN 0.701 nan 8.250 nan 0.000 0.433 58 E N 3.466 123.565 120.200 -0.168 0.000 2.146 58 E HA 0.182 4.536 4.350 0.008 0.000 0.282 58 E C -1.314 175.152 176.600 -0.223 0.000 0.989 58 E CA -0.601 55.743 56.400 -0.094 0.000 0.799 58 E CB 0.659 30.343 29.700 -0.027 0.000 1.088 58 E HN 0.391 nan 8.360 nan 0.000 0.397 59 Y N 2.897 123.237 120.300 0.068 0.000 2.352 59 Y HA 0.351 4.906 4.550 0.008 0.000 0.339 59 Y C 0.116 176.035 175.900 0.031 0.000 0.992 59 Y CA -0.838 57.301 58.100 0.065 0.000 1.100 59 Y CB 1.672 40.167 38.460 0.057 0.000 1.192 59 Y HN 0.336 nan 8.280 nan 0.000 0.458 60 K N 1.237 121.731 120.400 0.157 0.000 2.118 60 K HA 0.343 4.668 4.320 0.008 0.000 0.254 60 K C -0.306 176.342 176.600 0.079 0.000 0.961 60 K CA -0.760 55.578 56.287 0.086 0.000 0.876 60 K CB 0.719 33.247 32.500 0.048 0.000 1.077 60 K HN 0.727 nan 8.250 nan 0.000 0.440 61 N N -0.433 118.294 118.700 0.044 0.000 2.740 61 N HA -0.167 4.578 4.740 0.008 0.000 0.248 61 N C -1.254 174.276 175.510 0.032 0.000 1.062 61 N CA 0.094 53.162 53.050 0.030 0.000 0.704 61 N CB -0.983 37.522 38.487 0.030 0.000 0.968 61 N HN 0.078 nan 8.380 nan 0.000 0.547 62 V N 0.505 120.436 119.914 0.029 0.000 2.498 62 V HA 0.098 4.222 4.120 0.008 0.000 0.279 62 V C 0.990 177.088 176.094 0.006 0.000 1.048 62 V CA -0.359 61.952 62.300 0.017 0.000 0.967 62 V CB 1.612 33.444 31.823 0.014 0.000 0.988 62 V HN 0.212 nan 8.190 nan 0.000 0.473 63 E N 4.205 124.414 120.200 0.015 0.000 2.351 63 E HA 0.292 4.646 4.350 0.008 0.000 0.266 63 E C -1.084 175.542 176.600 0.043 0.000 1.031 63 E CA -0.083 56.332 56.400 0.024 0.000 0.911 63 E CB 0.416 30.133 29.700 0.028 0.000 0.986 63 E HN 0.545 nan 8.360 nan 0.000 0.446 64 I N 4.156 124.753 120.570 0.045 0.000 2.466 64 I HA 0.227 4.402 4.170 0.008 0.000 0.289 64 I C -0.390 175.798 176.117 0.117 0.000 1.026 64 I CA -0.495 60.857 61.300 0.087 0.000 1.078 64 I CB 2.009 40.009 38.000 0.001 0.000 1.249 64 I HN 0.489 nan 8.210 nan 0.000 0.429 65 E N 6.157 126.469 120.200 0.187 0.000 2.155 65 E HA 0.706 5.061 4.350 0.008 0.000 0.264 65 E C -1.797 174.954 176.600 0.253 0.000 0.886 65 E CA -0.546 55.965 56.400 0.186 0.000 0.752 65 E CB 2.281 32.078 29.700 0.161 0.000 1.133 65 E HN 0.423 nan 8.360 nan 0.000 0.414 66 V N 5.670 125.709 119.914 0.208 0.000 3.077 66 V HA 0.240 4.365 4.120 0.008 0.000 0.299 66 V C -0.335 175.858 176.094 0.166 0.000 1.276 66 V CA -0.580 61.847 62.300 0.212 0.000 0.993 66 V CB 1.627 33.627 31.823 0.295 0.000 1.076 66 V HN 0.969 nan 8.190 nan 0.000 0.434 67 L N 5.845 127.162 121.223 0.156 0.000 3.737 67 L HA -0.201 4.144 4.340 0.008 0.000 0.418 67 L C 0.839 177.777 176.870 0.112 0.000 1.216 67 L CA 0.870 55.797 54.840 0.146 0.000 0.915 67 L CB -1.339 40.822 42.059 0.170 0.000 1.834 67 L HN 1.005 nan 8.230 nan 0.000 0.943 68 N N -0.947 117.815 118.700 0.103 0.000 2.725 68 N HA -0.170 4.574 4.740 0.008 0.000 0.249 68 N C 0.072 175.619 175.510 0.063 0.000 1.103 68 N CA 1.718 54.812 53.050 0.073 0.000 0.707 68 N CB -0.547 37.974 38.487 0.058 0.000 1.043 68 N HN 0.664 nan 8.380 nan 0.000 0.553 69 K N 0.304 120.749 120.400 0.075 0.000 2.443 69 K HA 0.483 4.808 4.320 0.008 0.000 0.251 69 K C -0.091 176.547 176.600 0.063 0.000 0.972 69 K CA -0.727 55.596 56.287 0.060 0.000 0.833 69 K CB 2.658 35.195 32.500 0.061 0.000 1.317 69 K HN -0.003 nan 8.250 nan 0.000 0.441 70 K N 1.816 122.243 120.400 0.045 0.000 2.345 70 K HA 0.474 4.798 4.320 0.008 0.000 0.255 70 K C -0.996 175.620 176.600 0.027 0.000 0.934 70 K CA -0.635 55.677 56.287 0.041 0.000 0.801 70 K CB 1.509 34.026 32.500 0.030 0.000 1.137 70 K HN 0.508 nan 8.250 nan 0.000 0.424 71 V N 0.451 120.377 119.914 0.021 0.000 3.130 71 V HA 0.680 4.805 4.120 0.008 0.000 0.310 71 V C -1.203 174.887 176.094 -0.007 0.000 1.158 71 V CA -1.190 61.111 62.300 0.001 0.000 1.029 71 V CB 1.994 33.809 31.823 -0.015 0.000 1.057 71 V HN 0.727 nan 8.190 nan 0.000 0.436 72 R N 1.501 121.993 120.500 -0.013 0.000 2.343 72 R HA 0.892 5.236 4.340 0.008 0.000 0.320 72 R C -0.393 175.890 176.300 -0.028 0.000 0.956 72 R CA 0.009 56.101 56.100 -0.013 0.000 0.836 72 R CB 1.373 31.672 30.300 -0.002 0.000 1.151 72 R HN 1.274 nan 8.270 nan 0.000 0.450 73 A N 1.653 124.449 122.820 -0.041 0.000 2.602 73 A HA 0.570 4.895 4.320 0.008 0.000 0.290 73 A C -0.733 176.829 177.584 -0.038 0.000 1.114 73 A CA -0.606 51.395 52.037 -0.059 0.000 0.683 73 A CB 1.671 20.597 19.000 -0.124 0.000 1.281 73 A HN 0.438 nan 8.150 nan 0.000 0.416 74 T N 1.812 116.345 114.554 -0.034 0.000 2.832 74 T HA 0.516 4.870 4.350 0.008 0.000 0.296 74 T C -0.251 174.444 174.700 -0.009 0.000 0.968 74 T CA 0.332 62.434 62.100 0.003 0.000 1.107 74 T CB -0.066 68.805 68.868 0.004 0.000 0.916 74 T HN 0.363 nan 8.240 nan 0.000 0.517 75 I N 3.497 124.101 120.570 0.058 0.000 2.582 75 I HA 0.381 4.556 4.170 0.008 0.000 0.292 75 I C -0.115 176.098 176.117 0.160 0.000 1.066 75 I CA -0.778 60.564 61.300 0.070 0.000 1.053 75 I CB 2.052 40.089 38.000 0.062 0.000 1.241 75 I HN 0.563 nan 8.210 nan 0.000 0.421 76 M N 4.721 124.394 119.600 0.122 0.000 2.318 76 M HA 0.352 4.837 4.480 0.008 0.000 0.347 76 M C 0.195 176.579 176.300 0.139 0.000 1.175 76 M CA -0.470 54.910 55.300 0.133 0.000 1.075 76 M CB 1.910 34.552 32.600 0.070 0.000 1.614 76 M HN 0.653 nan 8.290 nan 0.000 0.456 77 T N -0.139 114.517 114.554 0.171 0.000 2.895 77 T HA 0.948 5.303 4.350 0.008 0.000 0.283 77 T C -0.074 174.653 174.700 0.045 0.000 1.014 77 T CA -0.608 61.551 62.100 0.099 0.000 1.037 77 T CB 1.946 70.874 68.868 0.101 0.000 1.006 77 T HN 0.945 nan 8.240 nan 0.000 0.468 78 G N 0.502 109.316 108.800 0.024 0.000 2.322 78 G HA2 0.363 4.328 3.960 0.008 0.000 0.295 78 G HA3 0.363 4.328 3.960 0.008 0.000 0.295 78 G C -1.617 173.287 174.900 0.007 0.000 1.369 78 G CA -0.803 44.302 45.100 0.009 0.000 0.821 78 G HN 0.669 nan 8.290 nan 0.000 0.536 79 D N 0.782 121.185 120.400 0.005 0.000 2.688 79 D HA 0.386 5.031 4.640 0.008 0.000 0.228 79 D C 0.683 176.984 176.300 0.002 0.000 1.116 79 D CA 0.179 54.180 54.000 0.002 0.000 1.023 79 D CB -0.048 40.753 40.800 0.002 0.000 1.100 79 D HN 0.410 nan 8.370 nan 0.000 0.487 80 T N 0.933 115.489 114.554 0.003 0.000 2.889 80 T HA 0.287 4.641 4.350 0.008 0.000 0.291 80 T C -1.332 173.362 174.700 -0.009 0.000 0.995 80 T CA -1.622 60.477 62.100 -0.001 0.000 1.092 80 T CB 1.400 70.272 68.868 0.005 0.000 0.954 80 T HN 0.125 nan 8.240 nan 0.000 0.506 81 P HA 0.246 nan 4.420 nan 0.000 0.229 81 P C 0.211 177.497 177.300 -0.023 0.000 1.160 81 P CA 0.407 63.496 63.100 -0.018 0.000 0.777 81 P CB 0.312 32.001 31.700 -0.019 0.000 0.814 82 I N -0.493 120.062 120.570 -0.025 0.000 2.802 82 I HA 0.325 4.500 4.170 0.008 0.000 0.298 82 I C -1.238 174.859 176.117 -0.034 0.000 1.176 82 I CA -1.192 60.087 61.300 -0.035 0.000 1.025 82 I CB 2.289 40.266 38.000 -0.039 0.000 1.243 82 I HN -0.343 nan 8.210 nan 0.000 0.424 83 N N 7.216 125.883 118.700 -0.054 0.000 2.488 83 N HA 0.482 5.227 4.740 0.008 0.000 0.274 83 N C -1.072 174.404 175.510 -0.056 0.000 1.111 83 N CA 0.085 53.105 53.050 -0.050 0.000 0.974 83 N CB 1.498 39.927 38.487 -0.096 0.000 1.089 83 N HN 0.412 nan 8.380 nan 0.000 0.465 84 I N 2.138 122.727 120.570 0.030 0.000 2.436 84 I HA 0.313 4.488 4.170 0.008 0.000 0.289 84 I C -0.538 175.747 176.117 0.280 0.000 1.010 84 I CA -0.531 60.813 61.300 0.073 0.000 1.098 84 I CB 1.468 39.498 38.000 0.051 0.000 1.266 84 I HN 0.274 nan 8.210 nan 0.000 0.434 85 F N 4.661 124.583 119.950 -0.048 0.000 2.334 85 F HA 0.456 4.985 4.527 0.003 0.000 0.367 85 F C 1.083 176.855 175.800 -0.047 0.000 1.115 85 F CA -0.712 57.262 58.000 -0.043 0.000 1.116 85 F CB 1.465 40.434 39.000 -0.051 0.000 1.230 85 F HN 0.545 nan 8.300 nan 0.000 0.484 86 G N 2.864 111.721 108.800 0.095 0.000 2.531 86 G HA2 0.225 4.190 3.960 0.008 0.000 0.281 86 G HA3 0.225 4.190 3.960 0.008 0.000 0.281 86 G C 0.799 175.698 174.900 -0.002 0.000 1.382 86 G CA -0.620 44.499 45.100 0.032 0.000 1.045 86 G HN 0.632 nan 8.290 nan 0.000 0.533 87 R N 0.238 120.733 120.500 -0.008 0.000 2.152 87 R HA -0.118 4.227 4.340 0.008 0.000 0.232 87 R C 2.396 178.680 176.300 -0.027 0.000 1.117 87 R CA 1.339 57.431 56.100 -0.014 0.000 0.981 87 R CB -0.181 30.114 30.300 -0.010 0.000 0.870 87 R HN 0.688 nan 8.270 nan 0.000 0.451 88 N N 1.303 119.980 118.700 -0.038 0.000 2.166 88 N HA -0.191 4.554 4.740 0.008 0.000 0.186 88 N C 1.634 177.098 175.510 -0.078 0.000 1.019 88 N CA 1.497 54.517 53.050 -0.051 0.000 0.856 88 N CB -0.267 38.188 38.487 -0.053 0.000 0.993 88 N HN 0.284 nan 8.380 nan 0.000 0.426 89 I N 0.621 121.119 120.570 -0.119 0.000 2.400 89 I HA -0.064 4.111 4.170 0.008 0.000 0.248 89 I C 2.311 178.387 176.117 -0.068 0.000 1.109 89 I CA 0.314 61.517 61.300 -0.162 0.000 1.425 89 I CB -0.088 37.676 38.000 -0.394 0.000 1.094 89 I HN -0.007 nan 8.210 nan 0.000 0.425 90 L N 0.555 121.760 121.223 -0.030 0.000 2.079 90 L HA -0.206 4.139 4.340 0.008 0.000 0.210 90 L C 2.825 179.696 176.870 0.001 0.000 1.081 90 L CA 2.011 56.852 54.840 0.001 0.000 0.752 90 L CB -1.313 40.747 42.059 0.003 0.000 0.896 90 L HN 0.427 nan 8.230 nan 0.000 0.433 91 T N -2.352 112.197 114.554 -0.009 0.000 2.777 91 T HA -0.092 4.263 4.350 0.008 0.000 0.266 91 T C 1.998 176.695 174.700 -0.005 0.000 1.040 91 T CA 0.878 62.975 62.100 -0.005 0.000 1.141 91 T CB -0.394 68.469 68.868 -0.008 0.000 0.868 91 T HN 0.304 nan 8.240 nan 0.000 0.444 92 A N 1.556 124.366 122.820 -0.017 0.000 1.972 92 A HA 0.186 4.510 4.320 0.008 0.000 0.219 92 A C 2.330 179.915 177.584 0.001 0.000 1.169 92 A CA 1.161 53.190 52.037 -0.014 0.000 0.635 92 A CB -0.844 18.136 19.000 -0.033 0.000 0.810 92 A HN 0.582 nan 8.150 nan 0.000 0.446 93 L N -1.545 119.683 121.223 0.009 0.000 2.492 93 L HA 0.188 4.533 4.340 0.008 0.000 0.223 93 L C 1.632 178.524 176.870 0.036 0.000 1.132 93 L CA 0.532 55.392 54.840 0.032 0.000 0.850 93 L CB -0.258 41.832 42.059 0.053 0.000 0.966 93 L HN 0.558 nan 8.230 nan 0.000 0.454 94 G N 0.732 109.549 108.800 0.027 0.000 2.149 94 G HA2 -0.323 3.642 3.960 0.008 0.000 0.235 94 G HA3 -0.323 3.642 3.960 0.008 0.000 0.235 94 G C 0.119 175.042 174.900 0.039 0.000 1.018 94 G CA 0.219 45.337 45.100 0.029 0.000 0.728 94 G HN 0.268 nan 8.290 nan 0.000 0.508 95 M N 1.357 120.982 119.600 0.041 0.000 2.255 95 M HA 0.589 5.074 4.480 0.008 0.000 0.336 95 M C 0.689 177.011 176.300 0.037 0.000 1.135 95 M CA 0.366 55.697 55.300 0.051 0.000 1.145 95 M CB 0.922 33.554 32.600 0.053 0.000 1.473 95 M HN 0.704 nan 8.290 nan 0.000 0.462 96 S N 3.682 119.408 115.700 0.043 0.000 2.595 96 S HA 0.691 5.166 4.470 0.008 0.000 0.281 96 S C -1.304 173.317 174.600 0.034 0.000 1.117 96 S CA -1.114 57.105 58.200 0.031 0.000 0.873 96 S CB 1.745 64.961 63.200 0.027 0.000 1.108 96 S HN 0.748 nan 8.310 nan 0.000 0.477 97 L N 2.100 123.335 121.223 0.021 0.000 2.296 97 L HA 0.629 4.974 4.340 0.008 0.000 0.286 97 L C -1.049 175.829 176.870 0.013 0.000 1.023 97 L CA -0.130 54.719 54.840 0.016 0.000 0.812 97 L CB 0.730 42.791 42.059 0.002 0.000 1.223 97 L HN 0.788 nan 8.230 nan 0.000 0.421 98 N N 4.555 123.264 118.700 0.015 0.000 2.240 98 N HA 0.528 5.273 4.740 0.008 0.000 0.302 98 N C -1.502 174.011 175.510 0.006 0.000 1.106 98 N CA -0.543 52.514 53.050 0.013 0.000 0.778 98 N CB 2.651 41.150 38.487 0.020 0.000 1.431 98 N HN 0.414 nan 8.380 nan 0.000 0.479 99 L N 0.000 121.225 121.223 0.004 0.000 2.949 99 L HA 0.000 4.345 4.340 0.008 0.000 0.249 99 L CA 0.000 54.841 54.840 0.001 0.000 0.813 99 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502