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 1lti_1_G 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 P HA 0.211 nan 4.420 nan 0.000 0.266 2 P C 0.206 177.512 177.300 0.010 0.000 1.195 2 P CA 0.335 63.444 63.100 0.014 0.000 0.768 2 P CB 0.527 32.243 31.700 0.027 0.000 0.838 3 Q N 0.152 119.954 119.800 0.004 0.000 2.396 3 Q HA 0.078 4.418 4.340 -0.001 0.000 0.209 3 Q C 0.764 176.763 176.000 -0.002 0.000 0.906 3 Q CA 0.870 56.673 55.803 0.001 0.000 0.927 3 Q CB 0.314 29.052 28.738 -0.002 0.000 1.069 3 Q HN 0.694 nan 8.270 nan 0.000 0.523 4 T N -3.706 110.846 114.554 -0.004 0.000 2.812 4 T HA 0.445 4.794 4.350 -0.001 0.000 0.294 4 T C 0.813 175.507 174.700 -0.011 0.000 1.159 4 T CA -0.792 61.302 62.100 -0.009 0.000 1.008 4 T CB 0.894 69.754 68.868 -0.014 0.000 1.289 4 T HN -0.030 nan 8.240 nan 0.000 0.514 5 I N 0.964 121.521 120.570 -0.022 0.000 2.315 5 I HA -0.112 4.057 4.170 -0.001 0.000 0.248 5 I C 2.617 178.712 176.117 -0.037 0.000 1.117 5 I CA 2.133 63.413 61.300 -0.033 0.000 1.404 5 I CB -0.182 37.789 38.000 -0.049 0.000 1.071 5 I HN 1.005 nan 8.210 nan 0.000 0.419 6 T N -2.403 112.130 114.554 -0.036 0.000 2.867 6 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 6 T C 1.618 176.305 174.700 -0.022 0.000 1.057 6 T CA 1.237 63.314 62.100 -0.039 0.000 1.136 6 T CB -0.431 68.412 68.868 -0.041 0.000 0.874 6 T HN 0.456 nan 8.240 nan 0.000 0.466 7 E N 0.762 120.955 120.200 -0.013 0.000 2.072 7 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 7 E C 2.186 178.794 176.600 0.014 0.000 0.985 7 E CA 0.999 57.397 56.400 -0.004 0.000 0.801 7 E CB -0.259 29.439 29.700 -0.003 0.000 0.750 7 E HN 0.457 nan 8.360 nan 0.000 0.452 8 L N 0.512 121.750 121.223 0.026 0.000 2.056 8 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 8 L C 2.544 179.491 176.870 0.129 0.000 1.078 8 L CA 1.059 55.945 54.840 0.076 0.000 0.749 8 L CB -0.212 41.882 42.059 0.057 0.000 0.901 8 L HN 0.248 nan 8.230 nan 0.000 0.433 9 c N -0.505 118.122 118.600 0.044 0.000 2.422 9 c HA -0.132 4.438 4.570 -0.001 0.000 0.279 9 c C 2.974 177.114 174.090 0.084 0.000 1.305 9 c CA 1.405 57.749 56.329 0.024 0.000 1.757 9 c CB -0.858 41.609 42.510 -0.071 0.000 1.962 9 c HN 0.654 nan 8.230 nan 0.000 0.499 10 S N 0.573 116.298 115.700 0.043 0.000 2.474 10 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 10 S C 1.469 176.072 174.600 0.006 0.000 0.997 10 S CA 0.825 59.038 58.200 0.022 0.000 0.949 10 S CB -0.330 62.867 63.200 -0.005 0.000 0.766 10 S HN 0.686 nan 8.310 nan 0.000 0.517 11 E N 0.264 120.453 120.200 -0.018 0.000 2.516 11 E HA 0.041 4.391 4.350 -0.001 0.000 0.199 11 E C -0.502 175.819 176.600 -0.465 0.000 1.069 11 E CA 0.504 56.757 56.400 -0.246 0.000 0.876 11 E CB -0.041 29.427 29.700 -0.385 0.000 0.843 11 E HN 0.587 nan 8.360 nan 0.000 0.530 12 Y N -0.205 120.116 120.300 0.035 0.000 2.562 12 Y HA 0.410 4.959 4.550 -0.000 0.000 0.343 12 Y C 0.773 176.729 175.900 0.092 0.000 1.025 12 Y CA -1.004 57.151 58.100 0.092 0.000 1.082 12 Y CB 1.227 39.769 38.460 0.137 0.000 1.264 12 Y HN -0.355 nan 8.280 nan 0.000 0.478 13 R N 0.842 121.524 120.500 0.303 0.000 2.404 13 R HA 0.245 4.585 4.340 -0.001 0.000 0.291 13 R C -0.383 176.085 176.300 0.280 0.000 1.025 13 R CA -0.286 55.942 56.100 0.213 0.000 0.991 13 R CB 0.307 30.703 30.300 0.160 0.000 1.053 13 R HN 0.939 nan 8.270 nan 0.000 0.479 14 N N -0.651 118.165 118.700 0.195 0.000 2.776 14 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 14 N C -0.915 174.720 175.510 0.209 0.000 1.111 14 N CA 1.006 54.180 53.050 0.207 0.000 0.711 14 N CB -1.034 37.597 38.487 0.241 0.000 1.065 14 N HN 0.711 nan 8.380 nan 0.000 0.556 15 T N -2.993 111.621 114.554 0.099 0.000 2.918 15 T HA 0.635 4.985 4.350 -0.001 0.000 0.286 15 T C -0.482 174.190 174.700 -0.047 0.000 1.026 15 T CA -0.799 61.276 62.100 -0.042 0.000 1.031 15 T CB 2.825 71.592 68.868 -0.169 0.000 1.046 15 T HN -0.024 nan 8.240 nan 0.000 0.479 16 Q N 0.899 120.647 119.800 -0.087 0.000 2.456 16 Q HA 0.533 4.873 4.340 -0.001 0.000 0.283 16 Q C -1.064 174.770 176.000 -0.278 0.000 1.084 16 Q CA -0.819 54.862 55.803 -0.202 0.000 0.801 16 Q CB 2.858 31.422 28.738 -0.290 0.000 1.434 16 Q HN 0.692 nan 8.270 nan 0.000 0.419 17 I N 1.795 122.151 120.570 -0.357 0.000 2.441 17 I HA 0.366 4.536 4.170 -0.001 0.000 0.295 17 I C -1.077 174.764 176.117 -0.461 0.000 0.994 17 I CA -0.632 60.500 61.300 -0.279 0.000 1.144 17 I CB 1.195 39.091 38.000 -0.173 0.000 1.314 17 I HN 0.540 nan 8.210 nan 0.000 0.445 18 Y N 2.901 123.142 120.300 -0.099 0.000 2.350 18 Y HA 0.267 4.817 4.550 -0.000 0.000 0.338 18 Y C 0.464 176.290 175.900 -0.123 0.000 0.961 18 Y CA -0.682 57.368 58.100 -0.083 0.000 1.100 18 Y CB 1.991 40.408 38.460 -0.071 0.000 1.179 18 Y HN 0.362 nan 8.280 nan 0.000 0.454 19 T N 5.285 119.852 114.554 0.021 0.000 2.723 19 T HA 0.214 4.564 4.350 -0.001 0.000 0.297 19 T C 1.143 175.815 174.700 -0.047 0.000 0.925 19 T CA -0.152 61.931 62.100 -0.027 0.000 1.030 19 T CB 0.303 69.154 68.868 -0.028 0.000 0.905 19 T HN 0.462 nan 8.240 nan 0.000 0.502 20 I N 2.504 123.001 120.570 -0.122 0.000 2.368 20 I HA 0.072 4.242 4.170 -0.001 0.000 0.238 20 I C 1.567 177.598 176.117 -0.142 0.000 1.076 20 I CA 0.698 61.858 61.300 -0.234 0.000 1.397 20 I CB -1.031 36.679 38.000 -0.484 0.000 1.141 20 I HN 0.818 nan 8.210 nan 0.000 0.430 21 N N 2.483 121.129 118.700 -0.089 0.000 2.696 21 N HA -0.217 4.523 4.740 -0.001 0.000 0.256 21 N C -0.717 174.799 175.510 0.010 0.000 1.031 21 N CA 0.660 53.694 53.050 -0.027 0.000 0.730 21 N CB -0.505 37.970 38.487 -0.020 0.000 0.894 21 N HN 0.577 nan 8.380 nan 0.000 0.544 22 D N -0.321 120.112 120.400 0.055 0.000 2.755 22 D HA 0.221 4.861 4.640 -0.001 0.000 0.277 22 D C -1.184 175.271 176.300 0.259 0.000 1.261 22 D CA -0.582 53.502 54.000 0.139 0.000 0.759 22 D CB 0.865 41.764 40.800 0.165 0.000 1.279 22 D HN 0.344 nan 8.370 nan 0.000 0.420 23 K N 1.080 121.617 120.400 0.229 0.000 2.090 23 K HA 0.538 4.858 4.320 -0.001 0.000 0.250 23 K C 0.083 176.809 176.600 0.211 0.000 1.004 23 K CA -0.731 55.675 56.287 0.198 0.000 0.919 23 K CB 0.931 33.475 32.500 0.073 0.000 1.045 23 K HN 0.415 nan 8.250 nan 0.000 0.471 24 I N 2.566 123.155 120.570 0.030 0.000 2.588 24 I HA -0.102 4.067 4.170 -0.001 0.000 0.283 24 I C 1.269 177.340 176.117 -0.076 0.000 1.119 24 I CA -0.299 60.806 61.300 -0.325 0.000 1.419 24 I CB 0.671 38.609 38.000 -0.102 0.000 1.394 24 I HN 0.669 nan 8.210 nan 0.000 0.562 25 L N 6.027 127.143 121.223 -0.178 0.000 2.127 25 L HA 0.090 4.430 4.340 -0.001 0.000 0.203 25 L C 0.883 177.797 176.870 0.073 0.000 1.080 25 L CA 1.253 56.098 54.840 0.008 0.000 0.768 25 L CB 0.013 42.071 42.059 -0.002 0.000 0.924 25 L HN 0.770 nan 8.230 nan 0.000 0.444 26 S N -2.087 113.579 115.700 -0.057 0.000 2.564 26 S HA 0.491 4.961 4.470 -0.001 0.000 0.274 26 S C -1.278 173.192 174.600 -0.216 0.000 1.124 26 S CA -0.611 57.510 58.200 -0.132 0.000 0.869 26 S CB 1.378 64.520 63.200 -0.098 0.000 1.105 26 S HN 0.197 nan 8.310 nan 0.000 0.472 27 Y N 0.807 120.793 120.300 -0.524 0.000 2.406 27 Y HA 0.672 5.222 4.550 -0.001 0.000 0.340 27 Y C -1.114 174.612 175.900 -0.291 0.000 0.975 27 Y CA -0.194 57.641 58.100 -0.441 0.000 1.056 27 Y CB 2.211 40.244 38.460 -0.713 0.000 1.210 27 Y HN 0.864 nan 8.280 nan 0.000 0.448 28 T N 6.365 120.481 114.554 -0.731 0.000 2.848 28 T HA 0.296 4.646 4.350 -0.001 0.000 0.285 28 T C -1.522 172.758 174.700 -0.701 0.000 0.995 28 T CA -0.772 60.999 62.100 -0.547 0.000 0.970 28 T CB 1.371 70.066 68.868 -0.288 0.000 0.976 28 T HN 0.682 nan 8.240 nan 0.000 0.441 29 E N 1.865 121.761 120.200 -0.507 0.000 2.224 29 E HA 0.552 4.902 4.350 -0.001 0.000 0.265 29 E C -1.220 175.286 176.600 -0.157 0.000 0.878 29 E CA -0.543 55.652 56.400 -0.341 0.000 0.759 29 E CB 1.421 30.991 29.700 -0.217 0.000 1.164 29 E HN 0.547 nan 8.360 nan 0.000 0.414 30 S N 4.164 119.795 115.700 -0.115 0.000 2.500 30 S HA 0.394 4.864 4.470 -0.001 0.000 0.301 30 S C 0.214 174.789 174.600 -0.043 0.000 1.092 30 S CA -0.654 57.504 58.200 -0.071 0.000 1.030 30 S CB 0.938 64.097 63.200 -0.069 0.000 1.031 30 S HN 0.670 nan 8.310 nan 0.000 0.483 31 M N 3.364 122.947 119.600 -0.029 0.000 2.347 31 M HA 0.584 5.063 4.480 -0.001 0.000 0.302 31 M C 0.439 176.729 176.300 -0.017 0.000 1.051 31 M CA -0.597 54.692 55.300 -0.018 0.000 0.988 31 M CB 0.275 32.869 32.600 -0.010 0.000 1.475 31 M HN 0.494 nan 8.290 nan 0.000 0.530 32 A N 1.629 124.437 122.820 -0.021 0.000 2.425 32 A HA 0.584 4.903 4.320 -0.001 0.000 0.242 32 A C 0.838 178.413 177.584 -0.015 0.000 1.077 32 A CA 0.111 52.137 52.037 -0.018 0.000 0.781 32 A CB -0.259 18.729 19.000 -0.021 0.000 1.020 32 A HN 0.598 nan 8.150 nan 0.000 0.494 33 G N 0.230 109.023 108.800 -0.012 0.000 2.272 33 G HA2 0.352 4.312 3.960 -0.001 0.000 0.247 33 G HA3 0.352 4.312 3.960 -0.001 0.000 0.247 33 G C 0.475 175.370 174.900 -0.009 0.000 1.272 33 G CA 0.387 45.481 45.100 -0.009 0.000 0.921 33 G HN 1.001 nan 8.290 nan 0.000 0.495 34 K N 0.135 120.530 120.400 -0.008 0.000 3.349 34 K HA -0.203 4.117 4.320 -0.001 0.000 0.310 34 K C 1.042 177.638 176.600 -0.008 0.000 1.267 34 K CA 1.298 57.581 56.287 -0.006 0.000 0.920 34 K CB -0.625 31.872 32.500 -0.005 0.000 1.240 34 K HN 0.416 nan 8.250 nan 0.000 0.453 35 R N 1.053 121.545 120.500 -0.012 0.000 2.668 35 R HA 0.120 4.460 4.340 -0.001 0.000 0.435 35 R C -1.253 175.034 176.300 -0.022 0.000 1.059 35 R CA -0.168 55.921 56.100 -0.017 0.000 1.073 35 R CB 0.580 30.866 30.300 -0.022 0.000 1.401 35 R HN 0.129 nan 8.270 nan 0.000 0.590 36 E N 1.837 122.026 120.200 -0.017 0.000 1.944 36 E HA 0.197 4.546 4.350 -0.001 0.000 0.272 36 E C 0.268 176.855 176.600 -0.022 0.000 1.195 36 E CA 0.268 56.656 56.400 -0.020 0.000 0.926 36 E CB 0.178 29.869 29.700 -0.015 0.000 1.051 36 E HN 0.298 nan 8.360 nan 0.000 0.404 37 M N -1.102 118.476 119.600 -0.035 0.000 3.008 37 M HA 0.663 5.142 4.480 -0.001 0.000 0.271 37 M C -1.367 174.886 176.300 -0.078 0.000 1.265 37 M CA -1.235 54.043 55.300 -0.036 0.000 0.817 37 M CB 1.506 34.091 32.600 -0.024 0.000 1.638 37 M HN -0.030 nan 8.290 nan 0.000 0.479 38 V N 1.549 121.416 119.914 -0.079 0.000 2.709 38 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 38 V C -1.001 175.021 176.094 -0.120 0.000 1.062 38 V CA -0.474 61.726 62.300 -0.165 0.000 0.901 38 V CB 2.268 34.036 31.823 -0.092 0.000 1.003 38 V HN 0.714 nan 8.190 nan 0.000 0.425 39 I N 5.803 126.256 120.570 -0.195 0.000 2.545 39 I HA 0.657 4.826 4.170 -0.001 0.000 0.292 39 I C -0.750 175.288 176.117 -0.131 0.000 1.040 39 I CA -0.697 60.536 61.300 -0.111 0.000 1.068 39 I CB 2.035 39.965 38.000 -0.115 0.000 1.251 39 I HN 0.605 nan 8.210 nan 0.000 0.424 40 I N 2.100 122.652 120.570 -0.030 0.000 2.865 40 I HA 0.864 5.033 4.170 -0.001 0.000 0.302 40 I C -0.337 175.756 176.117 -0.040 0.000 1.140 40 I CA -0.394 60.876 61.300 -0.051 0.000 1.021 40 I CB 2.437 40.438 38.000 0.001 0.000 1.233 40 I HN 0.607 nan 8.210 nan 0.000 0.427 41 T N -0.044 114.409 114.554 -0.168 0.000 2.841 41 T HA 0.763 5.112 4.350 -0.001 0.000 0.296 41 T C -1.107 173.412 174.700 -0.301 0.000 1.166 41 T CA -0.604 61.444 62.100 -0.087 0.000 1.007 41 T CB 1.687 70.524 68.868 -0.052 0.000 1.253 41 T HN 0.475 nan 8.240 nan 0.000 0.511 42 F N 0.081 120.073 119.950 0.069 0.000 2.611 42 F HA 0.622 5.148 4.527 -0.000 0.000 0.324 42 F C 1.621 177.450 175.800 0.048 0.000 1.061 42 F CA -1.378 56.670 58.000 0.081 0.000 0.954 42 F CB 2.213 41.278 39.000 0.108 0.000 1.301 42 F HN 0.750 nan 8.300 nan 0.000 0.482 43 K N 0.285 120.834 120.400 0.249 0.000 2.160 43 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 43 K C 1.744 178.420 176.600 0.127 0.000 1.047 43 K CA 1.980 58.355 56.287 0.146 0.000 0.930 43 K CB -0.105 32.474 32.500 0.132 0.000 0.720 43 K HN 0.721 nan 8.250 nan 0.000 0.450 44 S N -1.267 114.529 115.700 0.160 0.000 2.447 44 S HA 0.006 4.475 4.470 -0.001 0.000 0.233 44 S C 1.466 176.108 174.600 0.070 0.000 1.006 44 S CA 0.881 59.140 58.200 0.098 0.000 0.957 44 S CB -0.032 63.216 63.200 0.080 0.000 0.773 44 S HN 0.571 nan 8.310 nan 0.000 0.507 45 G N 0.402 109.252 108.800 0.083 0.000 2.184 45 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.206 45 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.206 45 G C -0.342 174.547 174.900 -0.018 0.000 0.995 45 G CA -0.160 44.956 45.100 0.027 0.000 0.651 45 G HN 0.576 nan 8.290 nan 0.000 0.511 46 E N 1.154 121.359 120.200 0.009 0.000 2.313 46 E HA 0.527 4.876 4.350 -0.001 0.000 0.276 46 E C -0.277 176.194 176.600 -0.216 0.000 1.031 46 E CA 0.267 56.567 56.400 -0.166 0.000 0.857 46 E CB 1.019 30.655 29.700 -0.106 0.000 1.040 46 E HN 0.127 nan 8.360 nan 0.000 0.408 47 T N 3.130 117.353 114.554 -0.553 0.000 2.841 47 T HA 0.553 4.903 4.350 -0.001 0.000 0.283 47 T C -1.002 173.244 174.700 -0.757 0.000 1.000 47 T CA -0.595 61.258 62.100 -0.412 0.000 0.977 47 T CB 0.421 69.148 68.868 -0.235 0.000 0.979 47 T HN 0.212 nan 8.240 nan 0.000 0.446 48 F N 1.562 121.535 119.950 0.037 0.000 2.599 48 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 48 F C 0.165 175.983 175.800 0.031 0.000 1.076 48 F CA -1.073 56.949 58.000 0.037 0.000 0.937 48 F CB 2.105 41.149 39.000 0.073 0.000 1.282 48 F HN 0.521 nan 8.300 nan 0.000 0.460 49 Q N -0.084 119.853 119.800 0.228 0.000 2.552 49 Q HA 0.896 5.235 4.340 -0.001 0.000 0.289 49 Q C -2.038 174.056 176.000 0.157 0.000 1.097 49 Q CA -1.156 54.728 55.803 0.134 0.000 0.812 49 Q CB 2.618 31.405 28.738 0.083 0.000 1.460 49 Q HN 0.414 nan 8.270 nan 0.000 0.452 50 V N 1.622 121.601 119.914 0.108 0.000 2.349 50 V HA 0.222 4.342 4.120 -0.001 0.000 0.284 50 V C -0.457 175.691 176.094 0.090 0.000 1.014 50 V CA -0.646 61.723 62.300 0.115 0.000 0.826 50 V CB 1.147 33.019 31.823 0.082 0.000 1.009 50 V HN 0.765 nan 8.190 nan 0.000 0.431 51 E N 2.317 122.594 120.200 0.128 0.000 2.492 51 E HA 0.074 4.423 4.350 -0.001 0.000 0.266 51 E C -0.253 176.388 176.600 0.068 0.000 1.047 51 E CA -0.096 56.373 56.400 0.114 0.000 0.968 51 E CB 0.857 30.667 29.700 0.183 0.000 0.960 51 E HN 0.470 nan 8.360 nan 0.000 0.452 52 V N 4.214 124.162 119.914 0.057 0.000 2.655 52 V HA 0.050 4.170 4.120 -0.001 0.000 0.300 52 V C -2.020 174.095 176.094 0.035 0.000 1.044 52 V CA -1.308 61.007 62.300 0.025 0.000 1.095 52 V CB 0.437 32.273 31.823 0.022 0.000 0.952 52 V HN 0.609 nan 8.190 nan 0.000 0.485 53 P HA 0.323 nan 4.420 nan 0.000 0.267 53 P C 0.212 177.557 177.300 0.075 0.000 1.209 53 P CA 0.614 63.666 63.100 -0.081 0.000 0.763 53 P CB 0.616 32.255 31.700 -0.102 0.000 0.816 54 G N 0.611 109.573 108.800 0.270 0.000 2.870 54 G HA2 0.341 4.301 3.960 -0.001 0.000 0.299 54 G HA3 0.341 4.301 3.960 -0.001 0.000 0.299 54 G C 0.750 175.722 174.900 0.121 0.000 1.324 54 G CA -0.332 44.860 45.100 0.153 0.000 0.808 54 G HN 0.299 nan 8.290 nan 0.000 0.535 55 S N -0.210 115.507 115.700 0.029 0.000 2.465 55 S HA -0.176 4.293 4.470 -0.001 0.000 0.241 55 S C 1.765 176.332 174.600 -0.056 0.000 1.000 55 S CA 1.795 59.991 58.200 -0.006 0.000 0.964 55 S CB -0.140 63.049 63.200 -0.019 0.000 0.763 55 S HN 0.717 nan 8.310 nan 0.000 0.512 56 Q N 1.189 120.898 119.800 -0.152 0.000 2.365 56 Q HA 0.097 4.437 4.340 -0.001 0.000 0.203 56 Q C -0.742 175.032 176.000 -0.376 0.000 0.929 56 Q CA 0.397 56.030 55.803 -0.284 0.000 0.948 56 Q CB -0.597 27.901 28.738 -0.399 0.000 1.043 56 Q HN 0.730 nan 8.270 nan 0.000 0.505 57 H N 1.118 120.143 119.070 -0.075 0.000 2.489 57 H HA 0.456 5.011 4.556 -0.001 0.000 0.343 57 H C 0.084 175.398 175.328 -0.025 0.000 1.086 57 H CA -0.896 55.118 56.048 -0.056 0.000 1.198 57 H CB 1.533 31.266 29.762 -0.047 0.000 1.490 57 H HN 0.229 nan 8.280 nan 0.000 0.504 58 I N -0.729 119.913 120.570 0.120 0.000 2.720 58 I HA 0.104 4.273 4.170 -0.001 0.000 0.287 58 I C 1.017 177.176 176.117 0.072 0.000 1.090 58 I CA -0.408 60.938 61.300 0.076 0.000 1.384 58 I CB 0.986 39.026 38.000 0.067 0.000 1.420 58 I HN 0.588 nan 8.210 nan 0.000 0.575 59 D N 2.290 122.719 120.400 0.048 0.000 2.228 59 D HA -0.190 4.449 4.640 -0.001 0.000 0.203 59 D C 2.167 178.486 176.300 0.032 0.000 0.988 59 D CA 2.000 56.020 54.000 0.034 0.000 0.864 59 D CB 0.257 41.072 40.800 0.025 0.000 0.928 59 D HN 0.823 nan 8.370 nan 0.000 0.469 60 S N -0.444 115.281 115.700 0.043 0.000 2.406 60 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 60 S C 1.858 176.485 174.600 0.044 0.000 1.020 60 S CA 0.559 58.785 58.200 0.043 0.000 0.965 60 S CB -0.243 62.988 63.200 0.053 0.000 0.798 60 S HN 0.287 nan 8.310 nan 0.000 0.488 61 Q N 0.534 120.368 119.800 0.056 0.000 2.378 61 Q HA 0.074 4.414 4.340 -0.001 0.000 0.205 61 Q C 1.846 177.834 176.000 -0.021 0.000 0.954 61 Q CA 0.492 56.325 55.803 0.050 0.000 0.901 61 Q CB 0.011 28.819 28.738 0.117 0.000 0.981 61 Q HN 0.422 nan 8.270 nan 0.000 0.483 62 K N 1.127 121.512 120.400 -0.026 0.000 2.009 62 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 62 K C 1.789 178.366 176.600 -0.037 0.000 1.049 62 K CA 1.343 57.598 56.287 -0.054 0.000 0.929 62 K CB -0.159 32.326 32.500 -0.026 0.000 0.714 62 K HN 0.161 nan 8.250 nan 0.000 0.440 63 K N 0.265 120.658 120.400 -0.012 0.000 2.211 63 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 63 K C 2.079 178.679 176.600 -0.001 0.000 1.050 63 K CA 0.902 57.187 56.287 -0.004 0.000 0.945 63 K CB -0.029 32.474 32.500 0.006 0.000 0.732 63 K HN 0.124 nan 8.250 nan 0.000 0.451 64 A N 1.222 124.044 122.820 0.003 0.000 2.014 64 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 64 A C 1.986 179.575 177.584 0.008 0.000 1.163 64 A CA 0.917 52.963 52.037 0.015 0.000 0.652 64 A CB -0.373 18.648 19.000 0.035 0.000 0.808 64 A HN 0.142 nan 8.150 nan 0.000 0.449 65 I N -0.308 120.248 120.570 -0.024 0.000 2.252 65 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 65 I C 2.347 178.458 176.117 -0.010 0.000 1.102 65 I CA 1.084 62.362 61.300 -0.036 0.000 1.385 65 I CB -0.312 37.612 38.000 -0.126 0.000 1.064 65 I HN 0.275 nan 8.210 nan 0.000 0.414 66 E N 0.677 120.870 120.200 -0.011 0.000 2.077 66 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 66 E C 2.133 178.743 176.600 0.018 0.000 0.989 66 E CA 1.087 57.490 56.400 0.004 0.000 0.800 66 E CB -0.450 29.250 29.700 0.001 0.000 0.746 66 E HN 0.440 nan 8.360 nan 0.000 0.452 67 R N 0.153 120.662 120.500 0.016 0.000 2.081 67 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 67 R C 2.319 178.636 176.300 0.029 0.000 1.131 67 R CA 1.618 57.731 56.100 0.021 0.000 0.960 67 R CB -0.180 30.131 30.300 0.018 0.000 0.856 67 R HN 0.065 nan 8.270 nan 0.000 0.436 68 M N 1.210 120.830 119.600 0.033 0.000 2.086 68 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 68 M C 1.619 177.957 176.300 0.063 0.000 1.067 68 M CA 1.831 57.158 55.300 0.045 0.000 1.116 68 M CB -0.017 32.612 32.600 0.049 0.000 1.348 68 M HN 0.015 nan 8.290 nan 0.000 0.407 69 K N -0.301 120.138 120.400 0.065 0.000 2.147 69 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 69 K C 1.593 178.255 176.600 0.103 0.000 1.049 69 K CA 1.417 57.762 56.287 0.097 0.000 0.936 69 K CB -0.360 32.187 32.500 0.078 0.000 0.722 69 K HN 0.382 nan 8.250 nan 0.000 0.446 70 D N 0.230 120.667 120.400 0.062 0.000 2.117 70 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 70 D C 1.817 178.136 176.300 0.032 0.000 0.982 70 D CA 1.254 55.279 54.000 0.041 0.000 0.828 70 D CB -0.272 40.544 40.800 0.026 0.000 0.967 70 D HN 0.110 nan 8.370 nan 0.000 0.464 71 T N 1.049 115.627 114.554 0.039 0.000 2.821 71 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 71 T C 2.181 176.909 174.700 0.046 0.000 1.046 71 T CA 0.484 62.605 62.100 0.034 0.000 1.139 71 T CB -0.134 68.754 68.868 0.033 0.000 0.871 71 T HN 0.130 nan 8.240 nan 0.000 0.454 72 L N 0.405 121.676 121.223 0.080 0.000 2.093 72 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 72 L C 2.901 179.804 176.870 0.054 0.000 1.085 72 L CA 1.121 56.032 54.840 0.120 0.000 0.755 72 L CB -0.497 41.680 42.059 0.196 0.000 0.904 72 L HN 0.142 nan 8.230 nan 0.000 0.435 73 R N 0.497 120.969 120.500 -0.047 0.000 2.066 73 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 73 R C 2.322 178.532 176.300 -0.150 0.000 1.131 73 R CA 1.576 57.470 56.100 -0.343 0.000 0.955 73 R CB -0.230 29.887 30.300 -0.306 0.000 0.851 73 R HN 0.196 nan 8.270 nan 0.000 0.432 74 I N 0.918 121.449 120.570 -0.066 0.000 2.315 74 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 74 I C 1.683 177.779 176.117 -0.035 0.000 1.117 74 I CA 1.682 62.954 61.300 -0.046 0.000 1.404 74 I CB -0.270 37.713 38.000 -0.028 0.000 1.071 74 I HN 0.129 nan 8.210 nan 0.000 0.419 75 T N -0.242 114.310 114.554 -0.004 0.000 2.746 75 T HA -0.237 4.112 4.350 -0.001 0.000 0.267 75 T C 1.709 176.404 174.700 -0.008 0.000 1.039 75 T CA 1.946 64.051 62.100 0.009 0.000 1.142 75 T CB -0.597 68.300 68.868 0.049 0.000 0.866 75 T HN 0.492 nan 8.240 nan 0.000 0.444 76 Y N 2.003 122.250 120.300 -0.088 0.000 2.089 76 Y HA -0.095 4.454 4.550 -0.001 0.000 0.282 76 Y C 2.029 177.870 175.900 -0.099 0.000 1.139 76 Y CA 1.164 59.202 58.100 -0.103 0.000 1.123 76 Y CB -0.698 37.659 38.460 -0.172 0.000 0.980 76 Y HN 0.097 nan 8.280 nan 0.000 0.493 77 L N -0.176 120.874 121.223 -0.289 0.000 2.042 77 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 77 L C 2.425 179.137 176.870 -0.262 0.000 1.076 77 L CA 2.141 56.798 54.840 -0.306 0.000 0.749 77 L CB -1.135 40.860 42.059 -0.106 0.000 0.893 77 L HN 0.452 nan 8.230 nan 0.000 0.432 78 T N -4.077 110.372 114.554 -0.175 0.000 3.148 78 T HA -0.002 4.348 4.350 -0.001 0.000 0.253 78 T C 0.626 175.247 174.700 -0.131 0.000 1.134 78 T CA 0.017 62.042 62.100 -0.125 0.000 1.051 78 T CB -0.158 68.666 68.868 -0.074 0.000 0.959 78 T HN 0.427 nan 8.240 nan 0.000 0.525 79 E N 0.814 120.901 120.200 -0.188 0.000 2.416 79 E HA -0.131 4.219 4.350 -0.001 0.000 0.249 79 E C -0.883 175.679 176.600 -0.063 0.000 1.124 79 E CA 0.330 56.641 56.400 -0.148 0.000 0.732 79 E CB -2.238 27.379 29.700 -0.138 0.000 1.286 79 E HN 0.521 nan 8.360 nan 0.000 0.394 80 T N 1.219 115.750 114.554 -0.039 0.000 2.817 80 T HA 0.187 4.537 4.350 -0.001 0.000 0.293 80 T C 0.426 175.148 174.700 0.037 0.000 0.964 80 T CA -0.455 61.644 62.100 -0.002 0.000 1.085 80 T CB 1.011 69.879 68.868 -0.000 0.000 0.921 80 T HN 0.055 nan 8.240 nan 0.000 0.502 81 K N 3.090 123.514 120.400 0.040 0.000 2.416 81 K HA 0.243 4.563 4.320 -0.001 0.000 0.283 81 K C -0.064 176.577 176.600 0.069 0.000 1.037 81 K CA -0.049 56.277 56.287 0.066 0.000 0.995 81 K CB 0.567 33.093 32.500 0.043 0.000 0.938 81 K HN 0.529 nan 8.250 nan 0.000 0.475 82 I N 2.663 123.298 120.570 0.109 0.000 2.395 82 I HA -0.065 4.105 4.170 -0.001 0.000 0.289 82 I C 1.267 177.389 176.117 0.009 0.000 1.023 82 I CA -0.008 61.336 61.300 0.073 0.000 1.350 82 I CB 1.274 39.356 38.000 0.136 0.000 1.409 82 I HN 0.721 nan 8.210 nan 0.000 0.507 83 D N 5.633 126.025 120.400 -0.013 0.000 2.154 83 D HA 0.055 4.694 4.640 -0.001 0.000 0.211 83 D C 0.224 176.488 176.300 -0.060 0.000 0.977 83 D CA 1.594 55.575 54.000 -0.031 0.000 0.869 83 D CB 0.508 41.295 40.800 -0.023 0.000 1.022 83 D HN 0.380 nan 8.370 nan 0.000 0.461 84 K N -0.751 119.608 120.400 -0.068 0.000 2.480 84 K HA 0.582 4.902 4.320 -0.001 0.000 0.258 84 K C -1.160 175.371 176.600 -0.114 0.000 0.990 84 K CA -0.810 55.425 56.287 -0.087 0.000 0.857 84 K CB 2.537 34.994 32.500 -0.071 0.000 1.384 84 K HN -0.004 nan 8.250 nan 0.000 0.446 85 L N 0.780 121.922 121.223 -0.136 0.000 2.401 85 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 85 L C -1.032 175.756 176.870 -0.136 0.000 0.991 85 L CA -1.051 53.677 54.840 -0.187 0.000 0.818 85 L CB 2.122 43.944 42.059 -0.394 0.000 1.321 85 L HN 0.677 nan 8.230 nan 0.000 0.413 86 c N 4.236 122.730 118.600 -0.176 0.000 2.322 86 c HA 0.855 5.425 4.570 -0.001 0.000 0.324 86 c C -0.238 173.694 174.090 -0.265 0.000 1.284 86 c CA -0.399 55.806 56.329 -0.207 0.000 1.606 86 c CB 0.371 42.730 42.510 -0.251 0.000 2.251 86 c HN 0.614 nan 8.230 nan 0.000 0.502 87 V N 4.110 123.915 119.914 -0.181 0.000 2.925 87 V HA 0.678 4.798 4.120 -0.001 0.000 0.311 87 V C -0.926 175.100 176.094 -0.113 0.000 1.104 87 V CA -0.818 61.410 62.300 -0.120 0.000 0.954 87 V CB 1.672 33.607 31.823 0.186 0.000 1.022 87 V HN 0.927 nan 8.190 nan 0.000 0.427 88 W N 4.126 125.484 121.300 0.098 0.000 2.345 88 W HA 0.303 4.963 4.660 -0.000 0.000 0.308 88 W C 0.742 177.333 176.519 0.120 0.000 1.273 88 W CA -0.065 57.330 57.345 0.083 0.000 1.243 88 W CB 1.118 30.605 29.460 0.046 0.000 1.260 88 W HN 1.022 nan 8.180 nan 0.000 0.509 89 N N 1.543 120.421 118.700 0.297 0.000 2.383 89 N HA -0.156 4.584 4.740 -0.001 0.000 0.192 89 N C 0.300 175.919 175.510 0.181 0.000 1.141 89 N CA 0.158 53.350 53.050 0.237 0.000 0.851 89 N CB -0.539 38.075 38.487 0.212 0.000 0.976 89 N HN 0.266 nan 8.380 nan 0.000 0.465 90 N N -0.305 118.507 118.700 0.187 0.000 2.327 90 N HA 0.141 4.880 4.740 -0.001 0.000 0.231 90 N C -0.694 174.870 175.510 0.091 0.000 1.130 90 N CA -0.092 53.028 53.050 0.117 0.000 0.845 90 N CB 0.250 38.796 38.487 0.099 0.000 1.073 90 N HN 0.017 nan 8.380 nan 0.000 0.496 91 K N -0.923 119.544 120.400 0.112 0.000 2.508 91 K HA 0.570 4.890 4.320 -0.001 0.000 0.260 91 K C -1.429 175.214 176.600 0.071 0.000 0.949 91 K CA -0.399 55.938 56.287 0.084 0.000 0.834 91 K CB 2.030 34.597 32.500 0.112 0.000 1.365 91 K HN -0.021 nan 8.250 nan 0.000 0.437 92 T N 3.166 117.744 114.554 0.039 0.000 2.949 92 T HA 0.454 4.804 4.350 -0.001 0.000 0.300 92 T C -2.474 172.227 174.700 0.002 0.000 0.988 92 T CA -1.292 60.815 62.100 0.013 0.000 0.993 92 T CB 1.375 70.243 68.868 -0.001 0.000 0.984 92 T HN 0.360 nan 8.240 nan 0.000 0.442 93 P HA 0.257 nan 4.420 nan 0.000 0.273 93 P C -0.153 177.172 177.300 0.042 0.000 1.250 93 P CA -0.757 62.322 63.100 -0.035 0.000 0.793 93 P CB 0.467 32.124 31.700 -0.071 0.000 1.011 94 N N -0.108 118.621 118.700 0.049 0.000 2.454 94 N HA 0.031 4.771 4.740 -0.001 0.000 0.260 94 N C 0.044 175.742 175.510 0.314 0.000 1.218 94 N CA 0.386 53.562 53.050 0.210 0.000 0.904 94 N CB -0.154 38.503 38.487 0.284 0.000 1.065 94 N HN 0.224 nan 8.380 nan 0.000 0.462 95 S N 1.892 117.790 115.700 0.330 0.000 2.528 95 S HA 0.303 4.773 4.470 -0.001 0.000 0.277 95 S C 0.494 175.316 174.600 0.370 0.000 1.297 95 S CA -0.646 57.781 58.200 0.379 0.000 1.052 95 S CB 0.099 63.576 63.200 0.462 0.000 0.917 95 S HN 0.301 nan 8.310 nan 0.000 0.492 96 I N 4.164 124.893 120.570 0.265 0.000 2.496 96 I HA 0.198 4.368 4.170 -0.001 0.000 0.285 96 I C 1.033 177.165 176.117 0.025 0.000 1.080 96 I CA -0.096 61.256 61.300 0.086 0.000 1.404 96 I CB 1.204 39.237 38.000 0.057 0.000 1.403 96 I HN 0.817 nan 8.210 nan 0.000 0.539 97 A N 5.196 127.821 122.820 -0.325 0.000 2.013 97 A HA 0.756 5.075 4.320 -0.001 0.000 0.204 97 A C 0.710 178.117 177.584 -0.296 0.000 1.262 97 A CA 0.636 52.314 52.037 -0.599 0.000 0.800 97 A CB 0.334 18.459 19.000 -1.459 0.000 0.909 97 A HN 0.739 nan 8.150 nan 0.000 0.472 98 A N -0.668 122.009 122.820 -0.237 0.000 2.604 98 A HA 0.684 5.004 4.320 -0.001 0.000 0.295 98 A C -1.156 176.358 177.584 -0.116 0.000 1.067 98 A CA -0.483 51.469 52.037 -0.142 0.000 0.683 98 A CB 0.625 19.539 19.000 -0.144 0.000 1.281 98 A HN 0.428 nan 8.150 nan 0.000 0.407 99 I N -0.062 120.466 120.570 -0.071 0.000 3.002 99 I HA 0.836 5.005 4.170 -0.001 0.000 0.310 99 I C 0.083 176.174 176.117 -0.043 0.000 1.087 99 I CA -0.974 60.291 61.300 -0.058 0.000 1.017 99 I CB 2.279 40.266 38.000 -0.022 0.000 1.226 99 I HN 0.564 nan 8.210 nan 0.000 0.443 100 S N 3.446 119.123 115.700 -0.038 0.000 2.536 100 S HA 0.798 5.267 4.470 -0.001 0.000 0.271 100 S C -1.227 173.363 174.600 -0.015 0.000 1.134 100 S CA -0.616 57.568 58.200 -0.027 0.000 0.897 100 S CB 1.376 64.554 63.200 -0.037 0.000 1.094 100 S HN 0.597 nan 8.310 nan 0.000 0.473 101 M N 3.315 122.910 119.600 -0.007 0.000 2.446 101 M HA 0.527 5.006 4.480 -0.001 0.000 0.294 101 M C -1.095 175.203 176.300 -0.003 0.000 1.158 101 M CA -0.516 54.784 55.300 0.000 0.000 0.899 101 M CB 2.577 35.182 32.600 0.008 0.000 1.687 101 M HN 0.623 nan 8.290 nan 0.000 0.455 102 K N 2.621 123.020 120.400 -0.001 0.000 2.535 102 K HA 0.646 4.965 4.320 -0.001 0.000 0.250 102 K C -1.153 175.446 176.600 -0.001 0.000 0.948 102 K CA -0.272 56.013 56.287 -0.003 0.000 0.796 102 K CB 1.388 33.884 32.500 -0.007 0.000 1.216 102 K HN 0.867 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667