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 1l5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTITAVKGGV KKQLKFEDDQ TLFTVLTEAG LMSADDTCQG NKACGKCICK DATA SEQUENCE HVSGKVAAAE DDEKEFLEDQ PANARLACAI TLSGENDGAV FEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.197 174.900 -1.172 0.000 0.946 1 G CA 0.000 44.505 45.100 -0.991 0.000 0.502 2 T N -2.109 112.147 114.554 -0.497 0.000 2.894 2 T HA 0.729 5.079 4.350 0.000 0.000 0.309 2 T C -0.768 174.077 174.700 0.242 0.000 1.208 2 T CA -0.133 61.906 62.100 -0.102 0.000 1.016 2 T CB 1.668 70.498 68.868 -0.064 0.000 1.192 2 T HN 1.778 nan 8.240 nan 0.000 0.491 3 I N -1.302 119.457 120.570 0.314 0.000 3.042 3 I HA 0.830 5.000 4.170 0.000 0.000 0.310 3 I C -0.649 175.597 176.117 0.215 0.000 1.117 3 I CA -0.907 60.581 61.300 0.313 0.000 1.003 3 I CB 2.391 40.660 38.000 0.449 0.000 1.228 3 I HN 0.604 nan 8.210 nan 0.000 0.443 4 T N 3.284 117.951 114.554 0.189 0.000 2.758 4 T HA 0.767 5.117 4.350 0.000 0.000 0.285 4 T C -0.225 174.584 174.700 0.181 0.000 0.981 4 T CA -0.408 61.774 62.100 0.137 0.000 0.965 4 T CB 1.140 70.055 68.868 0.078 0.000 0.927 4 T HN 0.867 nan 8.240 nan 0.000 0.448 5 A N 3.087 125.996 122.820 0.148 0.000 2.305 5 A HA 0.750 5.071 4.320 0.000 0.000 0.322 5 A C -0.486 177.156 177.584 0.097 0.000 1.187 5 A CA -0.631 51.494 52.037 0.147 0.000 0.825 5 A CB 0.836 19.896 19.000 0.100 0.000 1.164 5 A HN 0.668 nan 8.150 nan 0.000 0.498 6 V N 3.217 123.188 119.914 0.095 0.000 2.349 6 V HA 0.373 4.493 4.120 0.000 0.000 0.284 6 V C -0.077 176.048 176.094 0.053 0.000 1.014 6 V CA -0.435 61.903 62.300 0.063 0.000 0.826 6 V CB 1.004 32.861 31.823 0.056 0.000 1.009 6 V HN 0.883 nan 8.190 nan 0.000 0.431 7 K N 2.681 123.104 120.400 0.038 0.000 2.292 7 K HA 0.602 4.922 4.320 0.000 0.000 0.257 7 K C 0.798 177.411 176.600 0.022 0.000 0.940 7 K CA -0.118 56.186 56.287 0.029 0.000 0.811 7 K CB 1.760 34.273 32.500 0.021 0.000 1.120 7 K HN 0.959 nan 8.250 nan 0.000 0.428 8 G N 2.398 111.210 108.800 0.020 0.000 2.393 8 G HA2 -0.257 3.704 3.960 0.000 0.000 0.299 8 G HA3 -0.257 3.704 3.960 0.000 0.000 0.299 8 G C 0.764 175.673 174.900 0.015 0.000 0.990 8 G CA 0.791 45.901 45.100 0.015 0.000 1.118 8 G HN 1.133 nan 8.290 nan 0.000 0.513 9 G N -2.715 106.095 108.800 0.017 0.000 2.205 9 G HA2 -0.005 3.955 3.960 0.000 0.000 0.269 9 G HA3 -0.005 3.955 3.960 0.000 0.000 0.269 9 G C 0.996 175.905 174.900 0.015 0.000 0.977 9 G CA 1.555 46.664 45.100 0.015 0.000 0.652 9 G HN 2.422 nan 8.290 nan 0.000 0.539 10 V N -2.198 117.726 119.914 0.017 0.000 2.398 10 V HA 0.818 4.938 4.120 0.000 0.000 0.286 10 V C 0.188 176.295 176.094 0.022 0.000 1.026 10 V CA -1.408 60.902 62.300 0.016 0.000 0.868 10 V CB 1.659 33.490 31.823 0.013 0.000 0.982 10 V HN 0.275 nan 8.190 nan 0.000 0.443 11 K N 4.190 124.603 120.400 0.022 0.000 2.249 11 K HA 0.523 4.844 4.320 0.000 0.000 0.280 11 K C -0.473 176.144 176.600 0.028 0.000 1.033 11 K CA -0.268 56.035 56.287 0.028 0.000 0.946 11 K CB 0.770 33.284 32.500 0.024 0.000 1.005 11 K HN 0.840 nan 8.250 nan 0.000 0.469 12 K N 3.530 123.953 120.400 0.037 0.000 2.601 12 K HA 0.088 4.408 4.320 0.000 0.000 0.249 12 K C -1.249 175.378 176.600 0.046 0.000 0.966 12 K CA -0.700 55.607 56.287 0.034 0.000 0.827 12 K CB 2.058 34.575 32.500 0.028 0.000 1.178 12 K HN 0.561 nan 8.250 nan 0.000 0.437 13 Q N 4.671 124.494 119.800 0.038 0.000 2.286 13 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 13 Q C -1.105 174.920 176.000 0.043 0.000 0.941 13 Q CA -0.342 55.489 55.803 0.046 0.000 0.912 13 Q CB 0.610 29.367 28.738 0.031 0.000 1.192 13 Q HN 0.513 nan 8.270 nan 0.000 0.410 14 L N 3.442 124.705 121.223 0.067 0.000 2.362 14 L HA 0.586 4.927 4.340 0.000 0.000 0.271 14 L C -0.617 176.291 176.870 0.063 0.000 1.002 14 L CA -1.208 53.669 54.840 0.061 0.000 0.818 14 L CB 1.911 44.016 42.059 0.077 0.000 1.298 14 L HN 0.603 nan 8.230 nan 0.000 0.420 15 K N 2.330 122.740 120.400 0.016 0.000 2.118 15 K HA 0.695 5.015 4.320 0.000 0.000 0.267 15 K C -1.038 175.569 176.600 0.012 0.000 0.991 15 K CA -0.513 55.734 56.287 -0.065 0.000 0.916 15 K CB 1.523 33.969 32.500 -0.091 0.000 1.041 15 K HN 0.430 nan 8.250 nan 0.000 0.455 16 F N -1.573 118.384 119.950 0.011 0.000 2.603 16 F HA 0.516 5.043 4.527 0.000 0.000 0.317 16 F C -0.568 175.236 175.800 0.006 0.000 1.066 16 F CA -1.246 56.758 58.000 0.006 0.000 0.941 16 F CB 1.478 40.484 39.000 0.010 0.000 1.291 16 F HN 0.314 nan 8.300 nan 0.000 0.472 17 E N 1.463 121.865 120.200 0.338 0.000 2.179 17 E HA 0.158 4.508 4.350 0.000 0.000 0.275 17 E C -1.098 175.692 176.600 0.317 0.000 0.945 17 E CA -0.772 55.761 56.400 0.222 0.000 0.792 17 E CB 1.486 31.250 29.700 0.107 0.000 1.125 17 E HN 0.635 nan 8.360 nan 0.000 0.397 18 D N 2.464 123.024 120.400 0.267 0.000 2.703 18 D HA -0.123 4.517 4.640 0.000 0.000 0.225 18 D C -0.020 176.342 176.300 0.103 0.000 1.119 18 D CA 1.283 55.401 54.000 0.195 0.000 0.845 18 D CB 0.296 41.172 40.800 0.127 0.000 1.182 18 D HN 0.441 nan 8.370 nan 0.000 0.493 19 D N 0.605 121.033 120.400 0.048 0.000 3.077 19 D HA -0.192 4.449 4.640 0.000 0.000 0.212 19 D C 0.060 176.364 176.300 0.006 0.000 1.125 19 D CA 0.709 54.718 54.000 0.014 0.000 0.970 19 D CB -1.022 39.792 40.800 0.023 0.000 1.110 19 D HN 0.554 nan 8.370 nan 0.000 0.419 20 Q N 0.404 120.210 119.800 0.011 0.000 2.230 20 Q HA 0.431 4.771 4.340 0.000 0.000 0.248 20 Q C 0.634 176.606 176.000 -0.048 0.000 0.915 20 Q CA -0.121 55.688 55.803 0.010 0.000 0.900 20 Q CB 1.356 30.132 28.738 0.062 0.000 1.229 20 Q HN 0.325 nan 8.270 nan 0.000 0.439 21 T N -0.976 113.564 114.554 -0.023 0.000 2.913 21 T HA 0.159 4.509 4.350 0.000 0.000 0.287 21 T C 0.979 175.640 174.700 -0.064 0.000 1.008 21 T CA -0.763 61.310 62.100 -0.045 0.000 1.067 21 T CB 0.780 69.656 68.868 0.014 0.000 0.996 21 T HN 0.527 nan 8.240 nan 0.000 0.513 22 L N 1.481 122.618 121.223 -0.142 0.000 2.127 22 L HA 0.071 4.411 4.340 0.000 0.000 0.211 22 L C 1.998 178.804 176.870 -0.107 0.000 1.089 22 L CA 1.647 56.356 54.840 -0.217 0.000 0.757 22 L CB -1.254 40.542 42.059 -0.438 0.000 0.899 22 L HN 0.837 nan 8.230 nan 0.000 0.434 23 F N -0.137 119.712 119.950 -0.169 0.000 2.102 23 F HA -0.248 4.279 4.527 0.000 0.000 0.298 23 F C 2.299 178.047 175.800 -0.087 0.000 1.105 23 F CA 2.283 60.209 58.000 -0.123 0.000 1.239 23 F CB -0.780 38.155 39.000 -0.109 0.000 0.991 23 F HN 0.068 nan 8.300 nan 0.000 0.474 24 T N 0.278 114.846 114.554 0.023 0.000 2.652 24 T HA -0.194 4.156 4.350 0.000 0.000 0.267 24 T C 2.171 176.797 174.700 -0.123 0.000 1.039 24 T CA 1.851 63.915 62.100 -0.061 0.000 1.153 24 T CB -0.821 68.068 68.868 0.035 0.000 0.863 24 T HN 0.140 nan 8.240 nan 0.000 0.428 25 V N 1.506 121.376 119.914 -0.073 0.000 2.287 25 V HA -0.152 3.969 4.120 0.000 0.000 0.248 25 V C 2.535 178.572 176.094 -0.095 0.000 1.053 25 V CA 1.599 63.870 62.300 -0.049 0.000 1.027 25 V CB -0.698 31.124 31.823 -0.002 0.000 0.646 25 V HN 0.427 nan 8.190 nan 0.000 0.447 26 L N 0.266 121.400 121.223 -0.148 0.000 2.027 26 L HA -0.164 4.177 4.340 0.000 0.000 0.206 26 L C 2.843 179.586 176.870 -0.213 0.000 1.074 26 L CA 2.216 56.961 54.840 -0.159 0.000 0.745 26 L CB -1.185 40.772 42.059 -0.170 0.000 0.898 26 L HN 0.592 nan 8.230 nan 0.000 0.433 27 T N -3.428 110.903 114.554 -0.372 0.000 2.821 27 T HA -0.200 4.150 4.350 0.000 0.000 0.267 27 T C 1.560 176.119 174.700 -0.234 0.000 1.046 27 T CA 1.020 62.883 62.100 -0.394 0.000 1.139 27 T CB -0.309 68.120 68.868 -0.731 0.000 0.871 27 T HN 0.285 nan 8.240 nan 0.000 0.454 28 E N 1.010 121.096 120.200 -0.191 0.000 2.516 28 E HA 0.258 4.609 4.350 0.000 0.000 0.199 28 E C 1.735 178.288 176.600 -0.077 0.000 1.069 28 E CA 0.404 56.737 56.400 -0.111 0.000 0.876 28 E CB -0.085 29.567 29.700 -0.079 0.000 0.843 28 E HN 0.711 nan 8.360 nan 0.000 0.530 29 A N -0.674 122.097 122.820 -0.083 0.000 2.431 29 A HA 0.405 4.726 4.320 0.000 0.000 0.239 29 A C 1.511 179.064 177.584 -0.052 0.000 1.230 29 A CA 0.448 52.453 52.037 -0.053 0.000 0.928 29 A CB 0.202 19.180 19.000 -0.038 0.000 1.006 29 A HN 0.252 nan 8.150 nan 0.000 0.520 30 G N -0.436 108.321 108.800 -0.071 0.000 2.184 30 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 30 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 30 G C 0.869 175.737 174.900 -0.054 0.000 0.975 30 G CA 0.665 45.729 45.100 -0.060 0.000 0.642 30 G HN 0.463 nan 8.290 nan 0.000 0.536 31 L N -1.070 120.117 121.223 -0.060 0.000 2.270 31 L HA 0.447 4.787 4.340 0.000 0.000 0.210 31 L C 1.468 178.305 176.870 -0.056 0.000 1.104 31 L CA 0.930 55.744 54.840 -0.044 0.000 0.804 31 L CB 0.104 42.143 42.059 -0.033 0.000 0.937 31 L HN 0.483 nan 8.230 nan 0.000 0.450 32 M N -0.173 119.368 119.600 -0.098 0.000 2.326 32 M HA 0.282 4.762 4.480 0.000 0.000 0.292 32 M C -0.455 175.760 176.300 -0.142 0.000 1.081 32 M CA -0.481 54.755 55.300 -0.107 0.000 0.919 32 M CB 2.270 34.791 32.600 -0.132 0.000 1.634 32 M HN -0.067 nan 8.290 nan 0.000 0.451 33 S N 3.175 118.827 115.700 -0.080 0.000 2.562 33 S HA 0.646 5.116 4.470 0.000 0.000 0.275 33 S C 0.441 175.020 174.600 -0.036 0.000 1.281 33 S CA -0.034 58.128 58.200 -0.064 0.000 1.045 33 S CB 1.576 64.762 63.200 -0.023 0.000 0.962 33 S HN 0.804 nan 8.310 nan 0.000 0.503 34 A N 2.321 125.122 122.820 -0.032 0.000 2.387 34 A HA 0.309 4.630 4.320 0.000 0.000 0.234 34 A C 0.314 177.963 177.584 0.108 0.000 1.253 34 A CA -0.324 51.781 52.037 0.113 0.000 0.894 34 A CB -0.573 18.473 19.000 0.076 0.000 0.963 34 A HN 0.871 nan 8.150 nan 0.000 0.508 35 D N 0.058 120.488 120.400 0.049 0.000 2.389 35 D HA 0.314 4.954 4.640 0.000 0.000 0.247 35 D C 0.136 176.456 176.300 0.034 0.000 1.128 35 D CA 0.831 54.851 54.000 0.033 0.000 0.884 35 D CB 0.373 41.182 40.800 0.015 0.000 1.194 35 D HN 0.278 nan 8.370 nan 0.000 0.441 36 D N 0.654 121.068 120.400 0.024 0.000 3.059 36 D HA -0.188 4.452 4.640 0.000 0.000 0.220 36 D C -0.518 175.786 176.300 0.006 0.000 1.169 36 D CA 1.492 55.499 54.000 0.012 0.000 0.902 36 D CB -0.681 40.124 40.800 0.009 0.000 1.116 36 D HN 0.446 nan 8.370 nan 0.000 0.417 37 T N -3.349 111.217 114.554 0.020 0.000 2.950 37 T HA 0.465 4.816 4.350 0.000 0.000 0.288 37 T C 1.677 176.350 174.700 -0.046 0.000 1.035 37 T CA -0.307 61.786 62.100 -0.011 0.000 1.028 37 T CB 1.617 70.520 68.868 0.059 0.000 1.109 37 T HN 0.366 nan 8.240 nan 0.000 0.514 38 C N 0.927 120.153 119.300 -0.124 0.000 2.526 38 C HA 0.266 4.726 4.460 0.000 0.000 0.286 38 C C 1.028 175.928 174.990 -0.151 0.000 1.416 38 C CA -0.410 58.532 59.018 -0.128 0.000 1.671 38 C CB -2.428 25.217 27.740 -0.158 0.000 1.650 38 C HN 1.005 nan 8.230 nan 0.000 0.590 39 Q N 0.184 119.901 119.800 -0.139 0.000 2.463 39 Q HA -0.127 4.213 4.340 0.000 0.000 0.299 39 Q C 0.903 176.694 176.000 -0.348 0.000 1.353 39 Q CA 0.816 56.574 55.803 -0.075 0.000 0.828 39 Q CB -2.096 26.660 28.738 0.029 0.000 1.157 39 Q HN 1.589 nan 8.270 nan 0.000 0.436 40 G N 0.447 108.673 108.800 -0.957 0.000 2.225 40 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 40 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 40 G C 0.089 174.753 174.900 -0.393 0.000 1.060 40 G CA 0.323 44.889 45.100 -0.890 0.000 0.833 40 G HN 0.644 nan 8.290 nan 0.000 0.498 41 N N 0.528 119.037 118.700 -0.320 0.000 2.203 41 N HA 0.054 4.794 4.740 0.000 0.000 0.207 41 N C 0.933 176.352 175.510 -0.152 0.000 1.130 41 N CA 0.239 53.181 53.050 -0.180 0.000 0.861 41 N CB -0.273 38.137 38.487 -0.128 0.000 1.005 41 N HN 0.514 nan 8.380 nan 0.000 0.507 42 K N -0.558 119.709 120.400 -0.221 0.000 3.077 42 K HA -0.221 4.100 4.320 0.000 0.000 0.264 42 K C 0.174 176.725 176.600 -0.082 0.000 1.008 42 K CA 0.519 56.705 56.287 -0.169 0.000 0.740 42 K CB -1.833 30.636 32.500 -0.052 0.000 1.273 42 K HN 0.303 nan 8.250 nan 0.000 0.477 43 A N -0.701 122.006 122.820 -0.189 0.000 2.263 43 A HA 0.108 4.428 4.320 0.000 0.000 0.200 43 A C 1.816 179.308 177.584 -0.152 0.000 1.428 43 A CA 0.344 52.367 52.037 -0.023 0.000 1.050 43 A CB 0.118 19.122 19.000 0.007 0.000 1.226 43 A HN 0.760 nan 8.150 nan 0.000 0.501 44 C N -2.268 116.815 119.300 -0.362 0.000 2.558 44 C HA 0.508 4.968 4.460 0.000 0.000 0.288 44 C C 1.900 176.584 174.990 -0.511 0.000 1.338 44 C CA 0.790 59.627 59.018 -0.301 0.000 1.760 44 C CB -0.504 27.120 27.740 -0.192 0.000 2.159 44 C HN 1.806 nan 8.230 nan 0.000 0.518 45 G N 1.573 109.863 108.800 -0.849 0.000 2.176 45 G HA2 -0.231 3.730 3.960 0.000 0.000 0.252 45 G HA3 -0.231 3.730 3.960 0.000 0.000 0.252 45 G C 0.639 175.364 174.900 -0.292 0.000 1.024 45 G CA 0.733 45.370 45.100 -0.773 0.000 0.755 45 G HN 0.671 nan 8.290 nan 0.000 0.507 46 K N -0.498 119.771 120.400 -0.218 0.000 2.354 46 K HA 0.105 4.426 4.320 0.000 0.000 0.194 46 K C 2.115 178.697 176.600 -0.030 0.000 1.045 46 K CA 0.847 57.082 56.287 -0.087 0.000 1.026 46 K CB 0.190 32.658 32.500 -0.052 0.000 0.866 46 K HN 0.867 nan 8.250 nan 0.000 0.530 47 C N 1.977 121.253 119.300 -0.041 0.000 2.327 47 C HA 0.347 4.807 4.460 0.000 0.000 0.401 47 C C 0.818 175.823 174.990 0.025 0.000 1.297 47 C CA -1.336 57.721 59.018 0.066 0.000 1.628 47 C CB -2.125 25.695 27.740 0.134 0.000 1.787 47 C HN 0.071 nan 8.230 nan 0.000 0.590 48 I N 2.542 123.116 120.570 0.007 0.000 2.648 48 I HA 0.219 4.389 4.170 0.000 0.000 0.284 48 I C 0.970 177.110 176.117 0.038 0.000 1.153 48 I CA 0.450 61.762 61.300 0.020 0.000 1.426 48 I CB -0.197 37.818 38.000 0.024 0.000 1.381 48 I HN 0.824 nan 8.210 nan 0.000 0.571 49 C N 5.183 124.517 119.300 0.056 0.000 3.340 49 C HA 0.741 5.201 4.460 0.000 0.000 0.333 49 C C -0.640 174.437 174.990 0.144 0.000 1.464 49 C CA -1.163 57.908 59.018 0.088 0.000 1.337 49 C CB 1.960 29.737 27.740 0.061 0.000 1.740 49 C HN 0.743 nan 8.230 nan 0.000 0.450 50 K N 0.461 120.979 120.400 0.197 0.000 2.413 50 K HA 0.415 4.735 4.320 0.000 0.000 0.257 50 K C -0.698 176.087 176.600 0.307 0.000 0.946 50 K CA -0.090 56.319 56.287 0.204 0.000 0.823 50 K CB 0.789 33.359 32.500 0.118 0.000 1.109 50 K HN 0.867 nan 8.250 nan 0.000 0.427 51 H N 3.650 122.827 119.070 0.178 0.000 2.864 51 H HA 0.127 4.684 4.556 0.001 0.000 0.281 51 H C 0.559 175.842 175.328 -0.076 0.000 1.093 51 H CA -0.490 55.577 56.048 0.032 0.000 1.453 51 H CB 0.757 30.568 29.762 0.083 0.000 1.462 51 H HN 0.499 nan 8.280 nan 0.000 0.480 52 V N 1.463 121.286 119.914 -0.152 0.000 3.621 52 V HA 0.327 4.447 4.120 0.000 0.000 0.263 52 V C 0.208 176.138 176.094 -0.273 0.000 1.272 52 V CA 0.221 62.396 62.300 -0.208 0.000 1.080 52 V CB 0.495 32.265 31.823 -0.089 0.000 0.816 52 V HN 0.492 nan 8.190 nan 0.000 0.451 53 S N -0.901 114.643 115.700 -0.260 0.000 2.565 53 S HA 0.776 5.246 4.470 0.000 0.000 0.269 53 S C -0.052 174.540 174.600 -0.014 0.000 1.153 53 S CA -0.099 58.002 58.200 -0.164 0.000 0.835 53 S CB 1.342 64.483 63.200 -0.099 0.000 1.122 53 S HN 1.718 nan 8.310 nan 0.000 0.462 54 G N 1.327 110.145 108.800 0.031 0.000 2.746 54 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 54 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 54 G C -1.389 173.620 174.900 0.182 0.000 1.350 54 G CA -0.972 44.178 45.100 0.083 0.000 0.837 54 G HN 0.707 nan 8.290 nan 0.000 0.564 55 K N -0.406 120.044 120.400 0.085 0.000 2.258 55 K HA 0.580 4.900 4.320 0.000 0.000 0.284 55 K C -0.184 176.417 176.600 0.002 0.000 1.051 55 K CA -0.446 55.885 56.287 0.073 0.000 0.923 55 K CB 1.610 34.138 32.500 0.047 0.000 1.046 55 K HN 0.541 nan 8.250 nan 0.000 0.474 56 V N 2.360 122.271 119.914 -0.005 0.000 2.668 56 V HA 0.316 4.436 4.120 0.000 0.000 0.304 56 V C -0.359 175.733 176.094 -0.003 0.000 1.071 56 V CA -1.356 60.887 62.300 -0.094 0.000 0.894 56 V CB 1.754 33.348 31.823 -0.382 0.000 1.008 56 V HN 0.937 nan 8.190 nan 0.000 0.425 57 A N 3.601 126.419 122.820 -0.005 0.000 2.565 57 A HA 0.575 4.895 4.320 0.000 0.000 0.237 57 A C 0.966 178.566 177.584 0.027 0.000 1.053 57 A CA 0.733 52.778 52.037 0.012 0.000 0.755 57 A CB 0.095 19.095 19.000 0.000 0.000 0.980 57 A HN 1.756 nan 8.150 nan 0.000 0.506 58 A N 2.126 124.968 122.820 0.037 0.000 2.555 58 A HA 0.475 4.796 4.320 0.000 0.000 0.233 58 A C 0.998 178.603 177.584 0.036 0.000 1.060 58 A CA 0.324 52.388 52.037 0.045 0.000 0.759 58 A CB -0.307 18.715 19.000 0.037 0.000 0.995 58 A HN 2.306 nan 8.150 nan 0.000 0.506 59 A N 2.078 124.925 122.820 0.044 0.000 2.425 59 A HA 0.482 4.802 4.320 0.000 0.000 0.249 59 A C 0.522 178.124 177.584 0.029 0.000 1.084 59 A CA -0.393 51.667 52.037 0.039 0.000 0.781 59 A CB 0.039 19.071 19.000 0.053 0.000 1.019 59 A HN 0.829 nan 8.150 nan 0.000 0.490 60 E N 1.301 121.516 120.200 0.025 0.000 2.342 60 E HA 0.056 4.406 4.350 0.000 0.000 0.257 60 E C -0.007 176.604 176.600 0.018 0.000 1.150 60 E CA -0.594 55.816 56.400 0.018 0.000 0.926 60 E CB 0.413 30.121 29.700 0.014 0.000 1.074 60 E HN 0.650 nan 8.360 nan 0.000 0.449 61 D N 1.045 121.449 120.400 0.006 0.000 2.116 61 D HA -0.180 4.460 4.640 0.000 0.000 0.193 61 D C 1.181 177.473 176.300 -0.013 0.000 0.998 61 D CA 1.402 55.399 54.000 -0.006 0.000 0.836 61 D CB -0.050 40.742 40.800 -0.013 0.000 0.951 61 D HN 0.381 nan 8.370 nan 0.000 0.449 62 D N 0.362 120.760 120.400 -0.002 0.000 2.117 62 D HA -0.139 4.501 4.640 0.000 0.000 0.197 62 D C 1.939 178.272 176.300 0.055 0.000 0.987 62 D CA 0.783 54.783 54.000 0.001 0.000 0.829 62 D CB -0.173 40.644 40.800 0.028 0.000 0.961 62 D HN 0.391 nan 8.370 nan 0.000 0.460 63 E N 0.626 120.881 120.200 0.092 0.000 2.072 63 E HA -0.147 4.203 4.350 0.000 0.000 0.190 63 E C 1.666 178.349 176.600 0.138 0.000 0.982 63 E CA 0.712 57.211 56.400 0.164 0.000 0.803 63 E CB 0.173 29.931 29.700 0.097 0.000 0.755 63 E HN 0.119 nan 8.360 nan 0.000 0.453 64 K N 0.507 120.942 120.400 0.060 0.000 2.218 64 K HA -0.174 4.147 4.320 0.000 0.000 0.205 64 K C 1.925 178.524 176.600 -0.001 0.000 1.046 64 K CA 1.182 57.490 56.287 0.035 0.000 0.933 64 K CB -0.068 32.440 32.500 0.013 0.000 0.728 64 K HN 0.295 nan 8.250 nan 0.000 0.454 65 E N -0.013 120.141 120.200 -0.076 0.000 2.110 65 E HA -0.154 4.196 4.350 0.000 0.000 0.193 65 E C 1.632 178.093 176.600 -0.231 0.000 0.988 65 E CA 1.064 57.335 56.400 -0.215 0.000 0.804 65 E CB -0.132 29.326 29.700 -0.403 0.000 0.745 65 E HN 0.313 nan 8.360 nan 0.000 0.458 66 F N 0.035 119.981 119.950 -0.007 0.000 2.789 66 F HA 0.090 4.617 4.527 0.000 0.000 0.300 66 F C 1.825 177.626 175.800 0.001 0.000 1.132 66 F CA 0.466 58.462 58.000 -0.006 0.000 1.404 66 F CB 0.128 39.120 39.000 -0.013 0.000 1.114 66 F HN -0.090 nan 8.300 nan 0.000 0.584 67 L N -1.012 120.302 121.223 0.152 0.000 2.693 67 L HA 0.156 4.496 4.340 0.000 0.000 0.235 67 L C 1.705 178.613 176.870 0.062 0.000 1.127 67 L CA 0.107 55.009 54.840 0.103 0.000 0.914 67 L CB -0.396 41.717 42.059 0.091 0.000 1.193 67 L HN 0.059 nan 8.230 nan 0.000 0.502 68 E N 1.422 121.647 120.200 0.041 0.000 2.085 68 E HA -0.235 4.115 4.350 0.000 0.000 0.194 68 E C 0.734 177.349 176.600 0.025 0.000 0.994 68 E CA 1.653 58.065 56.400 0.020 0.000 0.801 68 E CB -0.170 29.529 29.700 -0.003 0.000 0.743 68 E HN 0.598 nan 8.360 nan 0.000 0.453 69 D N 0.069 120.490 120.400 0.035 0.000 2.358 69 D HA 0.008 4.648 4.640 0.000 0.000 0.224 69 D C 0.391 176.715 176.300 0.039 0.000 1.123 69 D CA 0.055 54.075 54.000 0.033 0.000 0.833 69 D CB 0.141 40.961 40.800 0.033 0.000 0.946 69 D HN -0.048 nan 8.370 nan 0.000 0.505 70 Q N 0.589 120.416 119.800 0.046 0.000 2.306 70 Q HA 0.461 4.801 4.340 0.000 0.000 0.269 70 Q C -2.420 173.604 176.000 0.041 0.000 1.053 70 Q CA -1.790 54.041 55.803 0.047 0.000 0.879 70 Q CB 1.145 29.920 28.738 0.061 0.000 1.344 70 Q HN 0.042 nan 8.270 nan 0.000 0.464 71 P HA 0.030 nan 4.420 nan 0.000 0.268 71 P C 0.045 177.368 177.300 0.037 0.000 1.208 71 P CA 0.221 63.341 63.100 0.034 0.000 0.777 71 P CB 0.450 32.170 31.700 0.034 0.000 0.875 72 A N 2.914 125.750 122.820 0.028 0.000 2.009 72 A HA -0.249 4.072 4.320 0.000 0.000 0.222 72 A C 1.359 178.964 177.584 0.035 0.000 1.175 72 A CA 2.187 54.239 52.037 0.026 0.000 0.651 72 A CB -1.130 17.878 19.000 0.014 0.000 0.815 72 A HN 0.748 nan 8.150 nan 0.000 0.459 73 N N -0.515 118.208 118.700 0.038 0.000 2.251 73 N HA 0.405 5.145 4.740 0.000 0.000 0.217 73 N C 0.156 175.724 175.510 0.097 0.000 1.124 73 N CA 0.478 53.559 53.050 0.053 0.000 0.843 73 N CB -0.493 38.004 38.487 0.017 0.000 1.024 73 N HN 0.397 nan 8.380 nan 0.000 0.501 74 A N 0.923 123.795 122.820 0.086 0.000 2.371 74 A HA 0.625 4.945 4.320 0.000 0.000 0.257 74 A C 0.277 177.927 177.584 0.110 0.000 1.089 74 A CA -0.236 51.859 52.037 0.097 0.000 0.794 74 A CB 0.653 19.698 19.000 0.075 0.000 1.029 74 A HN 0.198 nan 8.150 nan 0.000 0.488 75 R N 0.709 121.276 120.500 0.112 0.000 2.764 75 R HA 0.426 4.766 4.340 0.000 0.000 0.270 75 R C -1.548 174.780 176.300 0.046 0.000 1.014 75 R CA -0.762 55.395 56.100 0.094 0.000 0.904 75 R CB 1.314 31.693 30.300 0.132 0.000 1.236 75 R HN 0.675 nan 8.270 nan 0.000 0.466 76 L N 1.894 123.125 121.223 0.014 0.000 2.260 76 L HA 0.277 4.617 4.340 0.000 0.000 0.289 76 L C 1.523 178.357 176.870 -0.059 0.000 1.057 76 L CA -0.238 54.580 54.840 -0.037 0.000 0.811 76 L CB 1.550 43.568 42.059 -0.069 0.000 1.184 76 L HN 0.846 nan 8.230 nan 0.000 0.429 77 A N 2.785 125.576 122.820 -0.049 0.000 1.948 77 A HA -0.225 4.095 4.320 0.000 0.000 0.220 77 A C 2.132 179.692 177.584 -0.040 0.000 1.177 77 A CA 2.059 54.054 52.037 -0.070 0.000 0.636 77 A CB -0.796 18.212 19.000 0.012 0.000 0.815 77 A HN 0.972 nan 8.150 nan 0.000 0.449 78 C N -2.144 117.119 119.300 -0.061 0.000 2.522 78 C HA 0.536 4.997 4.460 0.000 0.000 0.271 78 C C 2.443 177.363 174.990 -0.117 0.000 1.425 78 C CA 0.044 58.986 59.018 -0.127 0.000 1.751 78 C CB -1.389 26.087 27.740 -0.441 0.000 1.775 78 C HN 0.649 nan 8.230 nan 0.000 0.557 79 A N 0.385 123.146 122.820 -0.097 0.000 2.178 79 A HA 0.440 4.761 4.320 0.000 0.000 0.211 79 A C 0.798 178.346 177.584 -0.061 0.000 1.157 79 A CA 0.234 52.233 52.037 -0.065 0.000 0.780 79 A CB -0.345 18.634 19.000 -0.034 0.000 0.828 79 A HN 0.685 nan 8.150 nan 0.000 0.476 80 I N 1.525 122.043 120.570 -0.087 0.000 2.307 80 I HA 0.159 4.329 4.170 0.000 0.000 0.289 80 I C -0.541 175.501 176.117 -0.123 0.000 1.021 80 I CA -0.121 61.114 61.300 -0.108 0.000 1.224 80 I CB 1.609 39.512 38.000 -0.162 0.000 1.376 80 I HN -0.095 nan 8.210 nan 0.000 0.470 81 T N 7.564 122.057 114.554 -0.103 0.000 2.727 81 T HA 0.424 4.774 4.350 0.000 0.000 0.298 81 T C 0.185 174.789 174.700 -0.161 0.000 0.942 81 T CA -0.469 61.568 62.100 -0.106 0.000 0.997 81 T CB 0.278 69.107 68.868 -0.065 0.000 0.917 81 T HN 0.279 nan 8.240 nan 0.000 0.487 82 L N 3.801 124.870 121.223 -0.257 0.000 2.416 82 L HA 0.461 4.801 4.340 0.000 0.000 0.272 82 L C 0.810 177.474 176.870 -0.343 0.000 1.161 82 L CA -0.142 54.404 54.840 -0.490 0.000 0.845 82 L CB 0.468 41.948 42.059 -0.965 0.000 1.119 82 L HN 0.753 nan 8.230 nan 0.000 0.464 83 S N 0.336 115.872 115.700 -0.273 0.000 2.705 83 S HA 0.449 4.919 4.470 0.000 0.000 0.280 83 S C 0.773 175.486 174.600 0.188 0.000 1.174 83 S CA -0.310 57.907 58.200 0.028 0.000 0.823 83 S CB 1.138 64.348 63.200 0.016 0.000 1.162 83 S HN 0.667 nan 8.310 nan 0.000 0.487 84 G N 1.073 110.010 108.800 0.228 0.000 2.503 84 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 84 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 84 G C 1.058 176.063 174.900 0.176 0.000 1.131 84 G CA 1.364 46.599 45.100 0.224 0.000 0.756 84 G HN 0.989 nan 8.290 nan 0.000 0.572 85 E N 0.398 120.661 120.200 0.105 0.000 2.333 85 E HA -0.091 4.259 4.350 0.000 0.000 0.198 85 E C 1.643 178.287 176.600 0.075 0.000 1.007 85 E CA 1.286 57.729 56.400 0.072 0.000 0.845 85 E CB -0.397 29.327 29.700 0.040 0.000 0.766 85 E HN 0.577 nan 8.360 nan 0.000 0.507 86 N N 0.709 119.459 118.700 0.083 0.000 2.336 86 N HA -0.021 4.719 4.740 0.000 0.000 0.189 86 N C -0.372 175.264 175.510 0.210 0.000 1.113 86 N CA 0.084 53.171 53.050 0.063 0.000 0.858 86 N CB 0.253 38.679 38.487 -0.102 0.000 0.970 86 N HN 0.082 nan 8.380 nan 0.000 0.471 87 D N 0.395 120.986 120.400 0.317 0.000 2.451 87 D HA 0.100 4.740 4.640 0.000 0.000 0.254 87 D C 1.265 177.668 176.300 0.173 0.000 1.204 87 D CA 1.268 55.458 54.000 0.316 0.000 0.896 87 D CB 0.033 40.947 40.800 0.190 0.000 1.136 87 D HN 0.422 nan 8.370 nan 0.000 0.499 88 G N 2.406 111.308 108.800 0.169 0.000 2.195 88 G HA2 -0.118 3.842 3.960 0.000 0.000 0.224 88 G HA3 -0.118 3.842 3.960 0.000 0.000 0.224 88 G C 0.480 175.415 174.900 0.058 0.000 0.990 88 G CA 0.196 45.351 45.100 0.091 0.000 0.639 88 G HN 0.920 nan 8.290 nan 0.000 0.514 89 A N -0.148 122.711 122.820 0.064 0.000 2.445 89 A HA 0.640 4.960 4.320 0.000 0.000 0.242 89 A C 0.397 177.878 177.584 -0.173 0.000 1.075 89 A CA 0.721 52.701 52.037 -0.095 0.000 0.777 89 A CB 0.864 19.770 19.000 -0.158 0.000 1.013 89 A HN 1.208 nan 8.150 nan 0.000 0.493 90 V N 2.165 121.873 119.914 -0.343 0.000 2.495 90 V HA 0.583 4.703 4.120 0.000 0.000 0.298 90 V C -0.923 174.907 176.094 -0.440 0.000 1.031 90 V CA -0.181 61.979 62.300 -0.234 0.000 0.871 90 V CB 1.032 32.797 31.823 -0.096 0.000 0.988 90 V HN 0.697 nan 8.190 nan 0.000 0.432 91 F N 1.861 121.864 119.950 0.088 0.000 2.551 91 F HA 0.566 5.094 4.527 0.000 0.000 0.316 91 F C 0.140 175.973 175.800 0.055 0.000 1.089 91 F CA -0.667 57.383 58.000 0.083 0.000 0.915 91 F CB 1.929 40.963 39.000 0.058 0.000 1.186 91 F HN 0.490 nan 8.300 nan 0.000 0.456 92 E N 3.461 123.796 120.200 0.224 0.000 2.151 92 E HA 0.596 4.946 4.350 0.000 0.000 0.275 92 E C -1.411 175.262 176.600 0.121 0.000 0.936 92 E CA -0.492 55.987 56.400 0.132 0.000 0.777 92 E CB 1.193 30.944 29.700 0.084 0.000 1.108 92 E HN 0.622 nan 8.360 nan 0.000 0.401 93 L N 0.000 121.275 121.223 0.087 0.000 2.949 93 L HA 0.000 4.340 4.340 0.000 0.000 0.249 93 L CA 0.000 54.877 54.840 0.062 0.000 0.813 93 L CB 0.000 42.084 42.059 0.042 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502