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 2xrq_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.280 nan 4.420 nan 0.000 0.270 2 P C -0.178 177.129 177.300 0.012 0.000 1.223 2 P CA 0.047 63.158 63.100 0.018 0.000 0.785 2 P CB 0.716 32.434 31.700 0.030 0.000 0.923 3 Q N -0.504 119.299 119.800 0.007 0.000 2.317 3 Q HA 0.106 4.468 4.340 0.036 0.000 0.220 3 Q C 0.489 176.488 176.000 -0.001 0.000 0.873 3 Q CA 0.508 56.313 55.803 0.003 0.000 0.936 3 Q CB 0.648 29.386 28.738 0.001 0.000 1.105 3 Q HN 0.728 nan 8.270 nan 0.000 0.520 4 T N -3.492 111.061 114.554 -0.002 0.000 2.864 4 T HA 0.377 4.749 4.350 0.036 0.000 0.299 4 T C 0.678 175.371 174.700 -0.012 0.000 1.166 4 T CA -0.799 61.295 62.100 -0.009 0.000 1.007 4 T CB 1.277 70.138 68.868 -0.012 0.000 1.219 4 T HN 0.044 nan 8.240 nan 0.000 0.506 5 I N 0.872 121.428 120.570 -0.023 0.000 2.208 5 I HA -0.177 4.015 4.170 0.036 0.000 0.245 5 I C 2.231 178.326 176.117 -0.036 0.000 1.097 5 I CA 1.932 63.210 61.300 -0.036 0.000 1.363 5 I CB -0.298 37.671 38.000 -0.052 0.000 1.051 5 I HN 0.887 nan 8.210 nan 0.000 0.413 6 T N 0.014 114.549 114.554 -0.032 0.000 2.746 6 T HA -0.262 4.110 4.350 0.036 0.000 0.267 6 T C 1.745 176.438 174.700 -0.013 0.000 1.039 6 T CA 1.810 63.892 62.100 -0.029 0.000 1.142 6 T CB -0.328 68.523 68.868 -0.028 0.000 0.866 6 T HN 0.511 nan 8.240 nan 0.000 0.444 7 E N 0.602 120.799 120.200 -0.005 0.000 2.077 7 E HA -0.092 4.279 4.350 0.036 0.000 0.193 7 E C 2.209 178.825 176.600 0.027 0.000 0.989 7 E CA 0.727 57.130 56.400 0.006 0.000 0.800 7 E CB -0.200 29.502 29.700 0.004 0.000 0.746 7 E HN 0.431 nan 8.360 nan 0.000 0.452 8 L N 0.301 121.543 121.223 0.032 0.000 2.046 8 L HA -0.191 4.171 4.340 0.036 0.000 0.208 8 L C 2.604 179.554 176.870 0.134 0.000 1.077 8 L CA 1.465 56.353 54.840 0.080 0.000 0.747 8 L CB -0.360 41.728 42.059 0.048 0.000 0.896 8 L HN 0.341 nan 8.230 nan 0.000 0.432 9 c N -0.602 118.021 118.600 0.038 0.000 2.422 9 c HA -0.130 4.462 4.570 0.036 0.000 0.279 9 c C 2.938 177.081 174.090 0.087 0.000 1.305 9 c CA 1.411 57.743 56.329 0.005 0.000 1.757 9 c CB -0.908 41.558 42.510 -0.072 0.000 1.962 9 c HN 0.650 nan 8.230 nan 0.000 0.499 10 S N 0.014 115.754 115.700 0.066 0.000 2.515 10 S HA -0.075 4.417 4.470 0.036 0.000 0.231 10 S C 1.389 176.021 174.600 0.054 0.000 0.987 10 S CA 0.653 58.883 58.200 0.051 0.000 0.936 10 S CB -0.355 62.857 63.200 0.019 0.000 0.766 10 S HN 0.714 nan 8.310 nan 0.000 0.528 11 E N -0.225 120.020 120.200 0.075 0.000 2.511 11 E HA 0.047 4.419 4.350 0.036 0.000 0.196 11 E C -0.715 175.701 176.600 -0.307 0.000 1.066 11 E CA 0.396 56.738 56.400 -0.098 0.000 0.871 11 E CB 0.211 29.825 29.700 -0.145 0.000 0.863 11 E HN 0.508 nan 8.360 nan 0.000 0.520 12 Y N -0.498 119.820 120.300 0.030 0.000 2.602 12 Y HA 0.419 4.986 4.550 0.028 0.000 0.342 12 Y C 0.407 176.354 175.900 0.078 0.000 1.029 12 Y CA -1.148 56.999 58.100 0.078 0.000 1.080 12 Y CB 1.164 39.683 38.460 0.099 0.000 1.284 12 Y HN -0.298 nan 8.280 nan 0.000 0.485 13 R N 0.312 120.987 120.500 0.291 0.000 2.598 13 R HA 0.325 4.687 4.340 0.036 0.000 0.279 13 R C -0.447 176.016 176.300 0.272 0.000 0.984 13 R CA -0.757 55.469 56.100 0.210 0.000 0.999 13 R CB 0.640 31.032 30.300 0.154 0.000 1.114 13 R HN 0.894 nan 8.270 nan 0.000 0.493 14 N N -0.821 117.996 118.700 0.196 0.000 2.747 14 N HA -0.196 4.566 4.740 0.036 0.000 0.249 14 N C -0.919 174.722 175.510 0.218 0.000 1.107 14 N CA 1.188 54.367 53.050 0.215 0.000 0.707 14 N CB -0.961 37.679 38.487 0.255 0.000 1.054 14 N HN 0.771 nan 8.380 nan 0.000 0.555 15 T N -2.078 112.543 114.554 0.111 0.000 2.912 15 T HA 0.645 5.017 4.350 0.036 0.000 0.288 15 T C -0.533 174.164 174.700 -0.005 0.000 1.030 15 T CA -0.886 61.202 62.100 -0.019 0.000 1.020 15 T CB 2.672 71.439 68.868 -0.168 0.000 1.056 15 T HN 0.283 nan 8.240 nan 0.000 0.480 16 Q N 1.059 120.848 119.800 -0.019 0.000 2.418 16 Q HA 0.565 4.927 4.340 0.036 0.000 0.282 16 Q C -1.554 174.420 176.000 -0.045 0.000 1.044 16 Q CA -1.242 54.538 55.803 -0.038 0.000 0.813 16 Q CB 1.578 30.283 28.738 -0.055 0.000 1.428 16 Q HN 0.533 nan 8.270 nan 0.000 0.402 17 I N 2.655 123.171 120.570 -0.090 0.000 2.352 17 I HA 0.229 4.421 4.170 0.036 0.000 0.290 17 I C -0.835 175.211 176.117 -0.118 0.000 1.036 17 I CA -0.372 60.883 61.300 -0.076 0.000 1.336 17 I CB -0.048 37.906 38.000 -0.077 0.000 1.407 17 I HN 0.656 nan 8.210 nan 0.000 0.497 18 Y N 4.292 124.535 120.300 -0.096 0.000 2.341 18 Y HA 0.194 4.765 4.550 0.036 0.000 0.340 18 Y C 0.908 176.736 175.900 -0.119 0.000 0.997 18 Y CA -0.285 57.770 58.100 -0.074 0.000 1.149 18 Y CB 1.220 39.650 38.460 -0.049 0.000 1.171 18 Y HN 0.416 nan 8.280 nan 0.000 0.494 19 T N 5.830 120.393 114.554 0.016 0.000 2.738 19 T HA 0.165 4.536 4.350 0.036 0.000 0.294 19 T C 1.219 175.893 174.700 -0.044 0.000 0.914 19 T CA -0.174 61.909 62.100 -0.030 0.000 1.052 19 T CB 0.264 69.109 68.868 -0.038 0.000 0.897 19 T HN 0.474 nan 8.240 nan 0.000 0.522 20 I N 2.428 122.923 120.570 -0.125 0.000 2.512 20 I HA 0.074 4.266 4.170 0.036 0.000 0.247 20 I C 1.508 177.517 176.117 -0.179 0.000 1.094 20 I CA 0.527 61.671 61.300 -0.259 0.000 1.427 20 I CB -1.157 36.511 38.000 -0.553 0.000 1.149 20 I HN 0.637 nan 8.210 nan 0.000 0.438 21 N N 2.355 120.982 118.700 -0.122 0.000 2.725 21 N HA -0.226 4.536 4.740 0.036 0.000 0.251 21 N C -0.716 174.769 175.510 -0.041 0.000 1.031 21 N CA 0.875 53.888 53.050 -0.062 0.000 0.720 21 N CB -0.872 37.590 38.487 -0.041 0.000 0.930 21 N HN 0.553 nan 8.380 nan 0.000 0.543 22 D N -1.035 119.343 120.400 -0.037 0.000 2.648 22 D HA 0.315 4.977 4.640 0.036 0.000 0.244 22 D C -0.834 175.559 176.300 0.156 0.000 1.244 22 D CA -0.574 53.453 54.000 0.046 0.000 0.772 22 D CB 0.866 41.697 40.800 0.051 0.000 1.379 22 D HN 0.359 nan 8.370 nan 0.000 0.428 23 K N 1.083 121.591 120.400 0.180 0.000 2.138 23 K HA 0.488 4.830 4.320 0.036 0.000 0.251 23 K C 0.098 176.909 176.600 0.352 0.000 1.015 23 K CA -0.608 55.803 56.287 0.207 0.000 0.917 23 K CB 0.804 33.355 32.500 0.085 0.000 1.021 23 K HN 0.370 nan 8.250 nan 0.000 0.485 24 I N 2.668 123.391 120.570 0.254 0.000 2.556 24 I HA -0.090 4.102 4.170 0.036 0.000 0.284 24 I C 1.204 177.390 176.117 0.116 0.000 1.114 24 I CA -0.341 60.992 61.300 0.055 0.000 1.418 24 I CB 0.784 38.853 38.000 0.116 0.000 1.394 24 I HN 0.671 nan 8.210 nan 0.000 0.552 25 L N 6.147 127.370 121.223 0.001 0.000 2.068 25 L HA 0.050 4.412 4.340 0.036 0.000 0.204 25 L C 0.963 177.924 176.870 0.150 0.000 1.076 25 L CA 1.367 56.262 54.840 0.093 0.000 0.753 25 L CB -0.017 42.081 42.059 0.064 0.000 0.910 25 L HN 0.741 nan 8.230 nan 0.000 0.439 26 S N -1.948 113.756 115.700 0.007 0.000 2.541 26 S HA 0.440 4.932 4.470 0.036 0.000 0.280 26 S C -1.194 173.284 174.600 -0.204 0.000 1.112 26 S CA -0.607 57.552 58.200 -0.068 0.000 0.925 26 S CB 1.233 64.386 63.200 -0.078 0.000 1.067 26 S HN 0.196 nan 8.310 nan 0.000 0.479 27 Y N 1.805 121.766 120.300 -0.565 0.000 2.341 27 Y HA 0.634 5.205 4.550 0.035 0.000 0.338 27 Y C -0.846 174.854 175.900 -0.334 0.000 0.965 27 Y CA -0.169 57.615 58.100 -0.526 0.000 1.108 27 Y CB 1.970 39.892 38.460 -0.897 0.000 1.180 27 Y HN 0.836 nan 8.280 nan 0.000 0.458 28 T N 6.562 120.663 114.554 -0.754 0.000 2.841 28 T HA 0.302 4.673 4.350 0.036 0.000 0.285 28 T C -1.392 172.890 174.700 -0.696 0.000 0.991 28 T CA -0.802 60.966 62.100 -0.553 0.000 0.966 28 T CB 1.326 70.012 68.868 -0.303 0.000 0.962 28 T HN 0.692 nan 8.240 nan 0.000 0.438 29 E N 1.881 121.797 120.200 -0.473 0.000 2.256 29 E HA 0.544 4.916 4.350 0.036 0.000 0.268 29 E C -1.339 175.176 176.600 -0.141 0.000 0.877 29 E CA -0.570 55.645 56.400 -0.309 0.000 0.757 29 E CB 1.563 31.165 29.700 -0.164 0.000 1.183 29 E HN 0.522 nan 8.360 nan 0.000 0.418 30 S N 4.086 119.723 115.700 -0.106 0.000 2.502 30 S HA 0.376 4.868 4.470 0.036 0.000 0.304 30 S C 0.193 174.770 174.600 -0.038 0.000 1.097 30 S CA -0.675 57.486 58.200 -0.064 0.000 1.045 30 S CB 0.801 63.962 63.200 -0.064 0.000 1.019 30 S HN 0.655 nan 8.310 nan 0.000 0.481 31 M N 3.678 123.263 119.600 -0.025 0.000 2.484 31 M HA 0.589 5.091 4.480 0.036 0.000 0.307 31 M C 0.311 176.603 176.300 -0.014 0.000 1.149 31 M CA -0.590 54.701 55.300 -0.015 0.000 0.972 31 M CB 0.286 32.882 32.600 -0.007 0.000 1.400 31 M HN 0.456 nan 8.290 nan 0.000 0.508 32 A N 1.455 124.263 122.820 -0.019 0.000 2.425 32 A HA 0.639 4.981 4.320 0.036 0.000 0.249 32 A C 0.793 178.369 177.584 -0.014 0.000 1.084 32 A CA -0.116 51.911 52.037 -0.017 0.000 0.781 32 A CB -0.080 18.908 19.000 -0.020 0.000 1.019 32 A HN 0.610 nan 8.150 nan 0.000 0.490 33 G N 1.156 109.949 108.800 -0.011 0.000 2.272 33 G HA2 0.379 4.360 3.960 0.036 0.000 0.247 33 G HA3 0.379 4.360 3.960 0.036 0.000 0.247 33 G C 0.576 175.471 174.900 -0.009 0.000 1.272 33 G CA 0.305 45.399 45.100 -0.009 0.000 0.921 33 G HN 0.994 nan 8.290 nan 0.000 0.495 34 K N 0.670 121.066 120.400 -0.007 0.000 3.553 34 K HA -0.152 4.190 4.320 0.036 0.000 0.303 34 K C 0.617 177.212 176.600 -0.009 0.000 1.327 34 K CA 1.113 57.396 56.287 -0.007 0.000 0.983 34 K CB -0.800 31.696 32.500 -0.007 0.000 1.275 34 K HN 0.522 nan 8.250 nan 0.000 0.453 35 R N 1.359 121.851 120.500 -0.013 0.000 2.776 35 R HA 0.134 4.496 4.340 0.036 0.000 0.391 35 R C -0.808 175.478 176.300 -0.023 0.000 1.116 35 R CA -0.169 55.920 56.100 -0.019 0.000 1.056 35 R CB 0.433 30.719 30.300 -0.024 0.000 1.369 35 R HN 0.192 nan 8.270 nan 0.000 0.590 36 E N 2.448 122.639 120.200 -0.016 0.000 1.858 36 E HA 0.148 4.520 4.350 0.036 0.000 0.267 36 E C 0.558 177.145 176.600 -0.021 0.000 1.215 36 E CA 0.218 56.607 56.400 -0.018 0.000 0.952 36 E CB 0.196 29.890 29.700 -0.011 0.000 1.058 36 E HN 0.284 nan 8.360 nan 0.000 0.407 37 M N -1.151 118.427 119.600 -0.036 0.000 2.644 37 M HA 0.630 5.132 4.480 0.036 0.000 0.273 37 M C -1.499 174.750 176.300 -0.084 0.000 1.253 37 M CA -1.190 54.085 55.300 -0.041 0.000 0.852 37 M CB 1.607 34.188 32.600 -0.031 0.000 1.708 37 M HN -0.038 nan 8.290 nan 0.000 0.471 38 V N 2.074 121.934 119.914 -0.090 0.000 2.604 38 V HA 0.647 4.789 4.120 0.036 0.000 0.305 38 V C -0.766 175.236 176.094 -0.154 0.000 1.043 38 V CA -0.531 61.658 62.300 -0.184 0.000 0.888 38 V CB 2.148 33.881 31.823 -0.149 0.000 0.995 38 V HN 0.745 nan 8.190 nan 0.000 0.429 39 I N 5.748 126.175 120.570 -0.237 0.000 2.465 39 I HA 0.577 4.769 4.170 0.036 0.000 0.291 39 I C -0.500 175.495 176.117 -0.204 0.000 1.014 39 I CA -0.547 60.656 61.300 -0.163 0.000 1.093 39 I CB 1.819 39.730 38.000 -0.149 0.000 1.267 39 I HN 0.577 nan 8.210 nan 0.000 0.431 40 I N 2.625 123.129 120.570 -0.111 0.000 2.569 40 I HA 0.789 4.981 4.170 0.036 0.000 0.296 40 I C -0.181 175.821 176.117 -0.191 0.000 1.028 40 I CA -0.311 60.893 61.300 -0.161 0.000 1.082 40 I CB 2.217 40.139 38.000 -0.131 0.000 1.264 40 I HN 0.572 nan 8.210 nan 0.000 0.429 41 T N 1.214 115.594 114.554 -0.290 0.000 2.924 41 T HA 0.727 5.099 4.350 0.036 0.000 0.291 41 T C -0.783 173.659 174.700 -0.430 0.000 1.045 41 T CA -0.510 61.441 62.100 -0.249 0.000 1.015 41 T CB 1.729 70.520 68.868 -0.128 0.000 1.103 41 T HN 0.471 nan 8.240 nan 0.000 0.496 42 F N -0.052 119.937 119.950 0.064 0.000 2.618 42 F HA 0.614 5.162 4.527 0.035 0.000 0.332 42 F C 1.739 177.570 175.800 0.052 0.000 1.061 42 F CA -1.430 56.619 58.000 0.082 0.000 0.974 42 F CB 1.826 40.894 39.000 0.114 0.000 1.310 42 F HN 0.608 nan 8.300 nan 0.000 0.491 43 K N 0.150 120.720 120.400 0.283 0.000 2.152 43 K HA -0.144 4.198 4.320 0.036 0.000 0.206 43 K C 1.900 178.579 176.600 0.132 0.000 1.048 43 K CA 1.618 58.002 56.287 0.161 0.000 0.933 43 K CB -0.132 32.453 32.500 0.141 0.000 0.721 43 K HN 0.684 nan 8.250 nan 0.000 0.447 44 S N -1.109 114.688 115.700 0.162 0.000 2.500 44 S HA -0.044 4.448 4.470 0.036 0.000 0.239 44 S C 1.518 176.173 174.600 0.092 0.000 0.989 44 S CA 0.991 59.260 58.200 0.115 0.000 0.951 44 S CB -0.170 63.099 63.200 0.114 0.000 0.759 44 S HN 0.527 nan 8.310 nan 0.000 0.523 45 G N 0.335 109.192 108.800 0.095 0.000 2.234 45 G HA2 -0.253 3.729 3.960 0.036 0.000 0.235 45 G HA3 -0.253 3.729 3.960 0.036 0.000 0.235 45 G C -0.182 174.715 174.900 -0.006 0.000 0.997 45 G CA 0.058 45.181 45.100 0.038 0.000 0.623 45 G HN 0.591 nan 8.290 nan 0.000 0.514 46 E N 1.380 121.588 120.200 0.014 0.000 2.360 46 E HA 0.506 4.878 4.350 0.036 0.000 0.269 46 E C 0.018 176.448 176.600 -0.283 0.000 1.022 46 E CA 0.589 56.884 56.400 -0.175 0.000 0.887 46 E CB 0.729 30.330 29.700 -0.165 0.000 0.990 46 E HN 0.175 nan 8.360 nan 0.000 0.426 47 T N 3.283 117.494 114.554 -0.572 0.000 2.856 47 T HA 0.578 4.950 4.350 0.036 0.000 0.283 47 T C -1.024 173.200 174.700 -0.794 0.000 1.008 47 T CA -0.543 61.279 62.100 -0.463 0.000 0.997 47 T CB 0.416 69.127 68.868 -0.262 0.000 0.992 47 T HN 0.199 nan 8.240 nan 0.000 0.454 48 F N 1.526 121.453 119.950 -0.039 0.000 2.588 48 F HA 0.511 5.059 4.527 0.035 0.000 0.310 48 F C 0.036 175.820 175.800 -0.027 0.000 1.082 48 F CA -1.100 56.887 58.000 -0.022 0.000 0.929 48 F CB 2.088 41.097 39.000 0.014 0.000 1.254 48 F HN 0.488 nan 8.300 nan 0.000 0.455 49 Q N 0.457 120.379 119.800 0.202 0.000 2.351 49 Q HA 0.850 5.212 4.340 0.036 0.000 0.273 49 Q C -1.932 174.146 176.000 0.129 0.000 1.077 49 Q CA -1.111 54.757 55.803 0.108 0.000 0.843 49 Q CB 2.516 31.293 28.738 0.066 0.000 1.367 49 Q HN 0.434 nan 8.270 nan 0.000 0.449 50 V N 2.109 122.070 119.914 0.079 0.000 2.350 50 V HA 0.204 4.346 4.120 0.036 0.000 0.276 50 V C -0.137 175.999 176.094 0.070 0.000 1.028 50 V CA -0.578 61.774 62.300 0.088 0.000 0.860 50 V CB 0.924 32.779 31.823 0.053 0.000 0.990 50 V HN 0.786 nan 8.190 nan 0.000 0.453 51 E N 2.597 122.863 120.200 0.109 0.000 2.404 51 E HA 0.185 4.557 4.350 0.036 0.000 0.261 51 E C -0.324 176.325 176.600 0.082 0.000 1.074 51 E CA -0.448 56.012 56.400 0.101 0.000 0.917 51 E CB 1.065 30.849 29.700 0.141 0.000 0.965 51 E HN 0.477 nan 8.360 nan 0.000 0.433 52 V N 4.457 124.409 119.914 0.063 0.000 2.644 52 V HA -0.041 4.101 4.120 0.036 0.000 0.305 52 V C -1.970 174.194 176.094 0.117 0.000 1.053 52 V CA -0.858 61.473 62.300 0.051 0.000 1.186 52 V CB -0.231 31.610 31.823 0.031 0.000 0.895 52 V HN 0.604 nan 8.190 nan 0.000 0.490 53 P HA 0.315 nan 4.420 nan 0.000 0.264 53 P C 0.292 177.703 177.300 0.186 0.000 1.193 53 P CA 0.676 63.831 63.100 0.091 0.000 0.763 53 P CB 0.603 32.294 31.700 -0.016 0.000 0.810 54 G N 0.435 109.434 108.800 0.332 0.000 2.619 54 G HA2 0.336 4.318 3.960 0.036 0.000 0.305 54 G HA3 0.336 4.318 3.960 0.036 0.000 0.305 54 G C 0.648 175.564 174.900 0.028 0.000 1.330 54 G CA -0.077 45.080 45.100 0.096 0.000 0.789 54 G HN 0.315 nan 8.290 nan 0.000 0.487 55 S N -0.385 115.291 115.700 -0.040 0.000 2.507 55 S HA -0.148 4.344 4.470 0.036 0.000 0.235 55 S C 1.801 176.330 174.600 -0.118 0.000 0.988 55 S CA 1.744 59.912 58.200 -0.054 0.000 0.944 55 S CB -0.120 63.053 63.200 -0.044 0.000 0.762 55 S HN 0.737 nan 8.310 nan 0.000 0.526 56 Q N 1.029 120.677 119.800 -0.253 0.000 2.482 56 Q HA 0.025 4.386 4.340 0.036 0.000 0.209 56 Q C -0.517 175.222 176.000 -0.436 0.000 0.961 56 Q CA 0.663 56.243 55.803 -0.371 0.000 0.945 56 Q CB -0.653 27.785 28.738 -0.499 0.000 1.012 56 Q HN 0.781 nan 8.270 nan 0.000 0.515 57 H N 0.913 119.938 119.070 -0.074 0.000 2.472 57 H HA 0.510 5.069 4.556 0.005 0.000 0.338 57 H C 0.109 175.427 175.328 -0.017 0.000 1.133 57 H CA -0.941 55.078 56.048 -0.048 0.000 1.216 57 H CB 1.559 31.297 29.762 -0.039 0.000 1.497 57 H HN 0.230 nan 8.280 nan 0.000 0.500 58 I N -1.180 119.471 120.570 0.135 0.000 2.934 58 I HA 0.259 4.451 4.170 0.036 0.000 0.315 58 I C 0.425 176.589 176.117 0.078 0.000 0.997 58 I CA -0.769 60.583 61.300 0.086 0.000 1.184 58 I CB 1.140 39.184 38.000 0.075 0.000 1.400 58 I HN 0.464 nan 8.210 nan 0.000 0.549 59 D N 1.642 122.074 120.400 0.054 0.000 2.133 59 D HA -0.191 4.470 4.640 0.036 0.000 0.195 59 D C 2.289 178.610 176.300 0.036 0.000 0.997 59 D CA 2.193 56.216 54.000 0.039 0.000 0.840 59 D CB -0.174 40.644 40.800 0.030 0.000 0.947 59 D HN 0.798 nan 8.370 nan 0.000 0.452 60 S N -0.117 115.610 115.700 0.045 0.000 2.469 60 S HA -0.152 4.340 4.470 0.036 0.000 0.238 60 S C 1.705 176.331 174.600 0.043 0.000 0.998 60 S CA 0.741 58.967 58.200 0.044 0.000 0.957 60 S CB -0.228 63.005 63.200 0.054 0.000 0.764 60 S HN 0.306 nan 8.310 nan 0.000 0.514 61 Q N 0.429 120.257 119.800 0.047 0.000 2.424 61 Q HA 0.186 4.547 4.340 0.036 0.000 0.204 61 Q C 1.888 177.866 176.000 -0.036 0.000 0.933 61 Q CA 0.277 56.097 55.803 0.027 0.000 0.929 61 Q CB 0.048 28.823 28.738 0.062 0.000 1.037 61 Q HN 0.601 nan 8.270 nan 0.000 0.511 62 K N 0.900 121.283 120.400 -0.028 0.000 2.026 62 K HA -0.143 4.199 4.320 0.036 0.000 0.208 62 K C 1.841 178.419 176.600 -0.036 0.000 1.048 62 K CA 1.155 57.413 56.287 -0.049 0.000 0.929 62 K CB 0.046 32.532 32.500 -0.022 0.000 0.713 62 K HN 0.034 nan 8.250 nan 0.000 0.439 63 K N 0.362 120.754 120.400 -0.013 0.000 2.097 63 K HA -0.053 4.289 4.320 0.036 0.000 0.205 63 K C 2.137 178.734 176.600 -0.006 0.000 1.050 63 K CA 1.034 57.317 56.287 -0.006 0.000 0.938 63 K CB -0.043 32.459 32.500 0.003 0.000 0.718 63 K HN 0.122 nan 8.250 nan 0.000 0.442 64 A N 1.160 123.978 122.820 -0.003 0.000 1.969 64 A HA -0.103 4.239 4.320 0.036 0.000 0.218 64 A C 2.030 179.611 177.584 -0.005 0.000 1.169 64 A CA 1.076 53.117 52.037 0.005 0.000 0.635 64 A CB -0.446 18.568 19.000 0.023 0.000 0.810 64 A HN 0.157 nan 8.150 nan 0.000 0.445 65 I N -0.308 120.239 120.570 -0.039 0.000 2.202 65 I HA -0.199 3.993 4.170 0.036 0.000 0.242 65 I C 2.372 178.473 176.117 -0.026 0.000 1.091 65 I CA 1.159 62.424 61.300 -0.059 0.000 1.368 65 I CB -0.223 37.681 38.000 -0.159 0.000 1.058 65 I HN 0.247 nan 8.210 nan 0.000 0.410 66 E N 0.493 120.679 120.200 -0.023 0.000 2.077 66 E HA -0.244 4.128 4.350 0.036 0.000 0.193 66 E C 2.128 178.733 176.600 0.010 0.000 0.989 66 E CA 0.987 57.384 56.400 -0.004 0.000 0.800 66 E CB -0.445 29.252 29.700 -0.005 0.000 0.746 66 E HN 0.431 nan 8.360 nan 0.000 0.452 67 R N 0.189 120.694 120.500 0.008 0.000 2.073 67 R HA -0.141 4.221 4.340 0.036 0.000 0.234 67 R C 2.316 178.630 176.300 0.023 0.000 1.134 67 R CA 1.717 57.825 56.100 0.015 0.000 0.952 67 R CB -0.213 30.095 30.300 0.012 0.000 0.850 67 R HN 0.070 nan 8.270 nan 0.000 0.433 68 M N 1.268 120.882 119.600 0.023 0.000 2.108 68 M HA -0.144 4.358 4.480 0.036 0.000 0.261 68 M C 1.665 177.996 176.300 0.052 0.000 1.066 68 M CA 1.843 57.163 55.300 0.034 0.000 1.107 68 M CB -0.034 32.586 32.600 0.034 0.000 1.356 68 M HN 0.040 nan 8.290 nan 0.000 0.406 69 K N -0.305 120.127 120.400 0.052 0.000 2.057 69 K HA -0.150 4.192 4.320 0.036 0.000 0.206 69 K C 1.660 178.318 176.600 0.098 0.000 1.050 69 K CA 1.506 57.844 56.287 0.085 0.000 0.935 69 K CB -0.399 32.139 32.500 0.065 0.000 0.715 69 K HN 0.350 nan 8.250 nan 0.000 0.439 70 D N 0.304 120.738 120.400 0.058 0.000 2.133 70 D HA -0.141 4.521 4.640 0.036 0.000 0.195 70 D C 1.870 178.190 176.300 0.034 0.000 0.997 70 D CA 1.437 55.461 54.000 0.039 0.000 0.840 70 D CB -0.435 40.379 40.800 0.023 0.000 0.947 70 D HN 0.149 nan 8.370 nan 0.000 0.452 71 T N 1.061 115.639 114.554 0.040 0.000 2.777 71 T HA -0.039 4.332 4.350 0.036 0.000 0.266 71 T C 2.228 176.962 174.700 0.057 0.000 1.040 71 T CA 0.450 62.573 62.100 0.038 0.000 1.141 71 T CB -0.248 68.640 68.868 0.034 0.000 0.868 71 T HN 0.118 nan 8.240 nan 0.000 0.444 72 L N 0.578 121.856 121.223 0.092 0.000 2.012 72 L HA -0.129 4.233 4.340 0.036 0.000 0.210 72 L C 2.886 179.827 176.870 0.117 0.000 1.073 72 L CA 1.511 56.438 54.840 0.144 0.000 0.748 72 L CB -0.555 41.621 42.059 0.196 0.000 0.891 72 L HN 0.191 nan 8.230 nan 0.000 0.431 73 R N 0.386 120.901 120.500 0.025 0.000 2.070 73 R HA -0.216 4.145 4.340 0.036 0.000 0.233 73 R C 2.319 178.542 176.300 -0.128 0.000 1.137 73 R CA 1.874 57.790 56.100 -0.306 0.000 0.945 73 R CB -0.302 29.809 30.300 -0.315 0.000 0.845 73 R HN 0.200 nan 8.270 nan 0.000 0.430 74 I N 0.833 121.373 120.570 -0.050 0.000 2.394 74 I HA -0.174 4.018 4.170 0.036 0.000 0.251 74 I C 1.698 177.808 176.117 -0.012 0.000 1.136 74 I CA 1.606 62.887 61.300 -0.031 0.000 1.425 74 I CB -0.177 37.812 38.000 -0.020 0.000 1.079 74 I HN 0.179 nan 8.210 nan 0.000 0.425 75 T N -0.264 114.302 114.554 0.020 0.000 2.674 75 T HA -0.250 4.122 4.350 0.036 0.000 0.265 75 T C 1.710 176.432 174.700 0.037 0.000 1.039 75 T CA 2.010 64.133 62.100 0.038 0.000 1.150 75 T CB -0.614 68.299 68.868 0.075 0.000 0.864 75 T HN 0.481 nan 8.240 nan 0.000 0.427 76 Y N 1.896 122.169 120.300 -0.047 0.000 2.053 76 Y HA -0.183 4.389 4.550 0.037 0.000 0.277 76 Y C 2.017 177.875 175.900 -0.069 0.000 1.159 76 Y CA 1.395 59.460 58.100 -0.058 0.000 1.125 76 Y CB -0.645 37.749 38.460 -0.110 0.000 0.969 76 Y HN 0.130 nan 8.280 nan 0.000 0.492 77 L N -0.403 120.725 121.223 -0.158 0.000 2.141 77 L HA -0.165 4.197 4.340 0.036 0.000 0.209 77 L C 2.227 178.980 176.870 -0.196 0.000 1.094 77 L CA 1.782 56.497 54.840 -0.208 0.000 0.763 77 L CB -0.795 41.226 42.059 -0.062 0.000 0.908 77 L HN 0.422 nan 8.230 nan 0.000 0.437 78 T N -4.352 110.121 114.554 -0.135 0.000 3.107 78 T HA 0.061 4.433 4.350 0.036 0.000 0.249 78 T C 0.605 175.242 174.700 -0.106 0.000 1.096 78 T CA -0.209 61.832 62.100 -0.098 0.000 1.012 78 T CB -0.106 68.729 68.868 -0.055 0.000 0.977 78 T HN 0.371 nan 8.240 nan 0.000 0.527 79 E N 0.939 121.042 120.200 -0.160 0.000 2.476 79 E HA -0.147 4.225 4.350 0.036 0.000 0.251 79 E C -0.795 175.777 176.600 -0.047 0.000 1.130 79 E CA 0.384 56.709 56.400 -0.126 0.000 0.736 79 E CB -2.319 27.311 29.700 -0.116 0.000 1.298 79 E HN 0.523 nan 8.360 nan 0.000 0.400 80 T N 1.271 115.811 114.554 -0.024 0.000 2.851 80 T HA 0.146 4.518 4.350 0.036 0.000 0.298 80 T C 0.488 175.211 174.700 0.039 0.000 0.977 80 T CA -0.293 61.810 62.100 0.005 0.000 1.126 80 T CB 0.854 69.727 68.868 0.008 0.000 0.916 80 T HN 0.061 nan 8.240 nan 0.000 0.529 81 K N 3.351 123.772 120.400 0.034 0.000 2.383 81 K HA 0.218 4.559 4.320 0.036 0.000 0.286 81 K C 0.084 176.711 176.600 0.046 0.000 1.051 81 K CA -0.064 56.252 56.287 0.047 0.000 0.974 81 K CB 0.400 32.914 32.500 0.024 0.000 0.968 81 K HN 0.536 nan 8.250 nan 0.000 0.475 82 I N 2.594 123.209 120.570 0.075 0.000 2.529 82 I HA -0.086 4.106 4.170 0.036 0.000 0.284 82 I C 1.258 177.361 176.117 -0.023 0.000 1.082 82 I CA 0.101 61.426 61.300 0.043 0.000 1.406 82 I CB 0.995 39.056 38.000 0.102 0.000 1.405 82 I HN 0.703 nan 8.210 nan 0.000 0.548 83 D N 4.884 125.265 120.400 -0.032 0.000 2.255 83 D HA 0.085 4.747 4.640 0.036 0.000 0.224 83 D C 0.122 176.378 176.300 -0.074 0.000 0.997 83 D CA 1.320 55.292 54.000 -0.048 0.000 0.906 83 D CB 0.488 41.268 40.800 -0.033 0.000 1.047 83 D HN 0.384 nan 8.370 nan 0.000 0.458 84 K N -0.451 119.906 120.400 -0.072 0.000 2.385 84 K HA 0.598 4.940 4.320 0.036 0.000 0.248 84 K C -1.153 175.380 176.600 -0.112 0.000 0.955 84 K CA -0.703 55.533 56.287 -0.086 0.000 0.816 84 K CB 2.639 35.099 32.500 -0.066 0.000 1.250 84 K HN 0.012 nan 8.250 nan 0.000 0.434 85 L N 1.360 122.496 121.223 -0.146 0.000 2.362 85 L HA 0.443 4.805 4.340 0.036 0.000 0.275 85 L C -0.770 176.003 176.870 -0.162 0.000 0.998 85 L CA -1.028 53.687 54.840 -0.209 0.000 0.820 85 L CB 1.910 43.713 42.059 -0.425 0.000 1.270 85 L HN 0.679 nan 8.230 nan 0.000 0.415 86 c N 5.343 123.830 118.600 -0.189 0.000 2.325 86 c HA 0.714 5.306 4.570 0.036 0.000 0.347 86 c C 0.184 174.091 174.090 -0.305 0.000 1.263 86 c CA -0.438 55.758 56.329 -0.222 0.000 1.806 86 c CB -0.253 42.098 42.510 -0.266 0.000 2.405 86 c HN 0.596 nan 8.230 nan 0.000 0.537 87 V N 4.846 124.632 119.914 -0.213 0.000 2.823 87 V HA 0.683 4.825 4.120 0.036 0.000 0.312 87 V C -0.714 175.319 176.094 -0.102 0.000 1.072 87 V CA -0.929 61.290 62.300 -0.136 0.000 0.937 87 V CB 1.572 33.441 31.823 0.076 0.000 1.013 87 V HN 0.912 nan 8.190 nan 0.000 0.430 88 W N 3.422 124.765 121.300 0.073 0.000 2.287 88 W HA 0.342 5.029 4.660 0.045 0.000 0.313 88 W C 0.513 177.098 176.519 0.111 0.000 1.267 88 W CA -0.031 57.359 57.345 0.074 0.000 1.201 88 W CB 1.383 30.869 29.460 0.044 0.000 1.196 88 W HN 1.025 nan 8.180 nan 0.000 0.536 89 N N 0.942 119.832 118.700 0.316 0.000 2.214 89 N HA -0.129 4.633 4.740 0.036 0.000 0.214 89 N C 0.290 175.907 175.510 0.179 0.000 1.132 89 N CA -0.007 53.184 53.050 0.236 0.000 0.856 89 N CB -0.452 38.159 38.487 0.206 0.000 1.020 89 N HN 0.258 nan 8.380 nan 0.000 0.509 90 N N 0.253 119.063 118.700 0.183 0.000 2.276 90 N HA 0.062 4.824 4.740 0.036 0.000 0.212 90 N C -0.562 174.994 175.510 0.076 0.000 1.127 90 N CA 0.003 53.118 53.050 0.109 0.000 0.834 90 N CB 0.317 38.856 38.487 0.087 0.000 1.014 90 N HN -0.014 nan 8.380 nan 0.000 0.491 91 K N -0.175 120.287 120.400 0.103 0.000 2.435 91 K HA 0.457 4.799 4.320 0.036 0.000 0.251 91 K C -1.010 175.632 176.600 0.069 0.000 0.954 91 K CA -0.382 55.948 56.287 0.071 0.000 0.820 91 K CB 2.039 34.587 32.500 0.080 0.000 1.292 91 K HN -0.045 nan 8.250 nan 0.000 0.436 92 T N 3.203 117.779 114.554 0.037 0.000 2.847 92 T HA 0.391 4.763 4.350 0.036 0.000 0.291 92 T C -2.204 172.497 174.700 0.002 0.000 0.998 92 T CA -1.250 60.860 62.100 0.017 0.000 0.967 92 T CB 1.550 70.421 68.868 0.005 0.000 0.954 92 T HN 0.362 nan 8.240 nan 0.000 0.441 93 P HA 0.203 nan 4.420 nan 0.000 0.274 93 P C -0.170 177.158 177.300 0.048 0.000 1.256 93 P CA -0.629 62.453 63.100 -0.030 0.000 0.795 93 P CB 0.589 32.233 31.700 -0.093 0.000 1.038 94 N N -0.484 118.256 118.700 0.067 0.000 2.294 94 N HA 0.057 4.819 4.740 0.036 0.000 0.248 94 N C 0.181 175.884 175.510 0.323 0.000 1.242 94 N CA 0.356 53.545 53.050 0.232 0.000 0.848 94 N CB 0.127 38.808 38.487 0.322 0.000 1.084 94 N HN 0.339 nan 8.380 nan 0.000 0.457 95 S N 2.288 118.193 115.700 0.342 0.000 2.437 95 S HA 0.367 4.858 4.470 0.036 0.000 0.305 95 S C -0.188 174.636 174.600 0.374 0.000 1.109 95 S CA -0.860 57.558 58.200 0.363 0.000 1.099 95 S CB 0.391 63.819 63.200 0.380 0.000 1.004 95 S HN 0.336 nan 8.310 nan 0.000 0.475 96 I N 4.807 125.524 120.570 0.245 0.000 2.517 96 I HA 0.201 4.393 4.170 0.036 0.000 0.285 96 I C 1.171 177.313 176.117 0.042 0.000 1.106 96 I CA -0.151 61.188 61.300 0.066 0.000 1.402 96 I CB 1.096 39.113 38.000 0.029 0.000 1.399 96 I HN 0.875 nan 8.210 nan 0.000 0.535 97 A N 5.486 128.112 122.820 -0.323 0.000 1.993 97 A HA 0.709 5.051 4.320 0.036 0.000 0.207 97 A C 0.813 178.211 177.584 -0.310 0.000 1.224 97 A CA 0.702 52.383 52.037 -0.594 0.000 0.749 97 A CB 0.297 18.404 19.000 -1.488 0.000 0.884 97 A HN 0.737 nan 8.150 nan 0.000 0.467 98 A N -1.018 121.646 122.820 -0.260 0.000 2.604 98 A HA 0.685 5.027 4.320 0.036 0.000 0.295 98 A C -1.276 176.229 177.584 -0.130 0.000 1.067 98 A CA -0.262 51.677 52.037 -0.163 0.000 0.683 98 A CB 0.753 19.651 19.000 -0.170 0.000 1.281 98 A HN 0.609 nan 8.150 nan 0.000 0.407 99 I N 0.950 121.472 120.570 -0.081 0.000 2.730 99 I HA 0.745 4.937 4.170 0.036 0.000 0.298 99 I C -0.307 175.784 176.117 -0.044 0.000 1.089 99 I CA -0.333 60.929 61.300 -0.062 0.000 1.041 99 I CB 2.311 40.294 38.000 -0.028 0.000 1.235 99 I HN 0.981 nan 8.210 nan 0.000 0.423 100 S N 6.597 122.273 115.700 -0.041 0.000 2.569 100 S HA 0.806 5.298 4.470 0.036 0.000 0.280 100 S C -1.039 173.550 174.600 -0.018 0.000 1.111 100 S CA -0.845 57.338 58.200 -0.029 0.000 0.887 100 S CB 2.091 65.270 63.200 -0.035 0.000 1.095 100 S HN 0.600 nan 8.310 nan 0.000 0.476 101 M N 2.335 121.928 119.600 -0.010 0.000 2.326 101 M HA 0.486 4.988 4.480 0.036 0.000 0.292 101 M C -0.955 175.341 176.300 -0.007 0.000 1.081 101 M CA -0.487 54.811 55.300 -0.004 0.000 0.919 101 M CB 2.737 35.340 32.600 0.005 0.000 1.634 101 M HN 0.880 nan 8.290 nan 0.000 0.451 102 K N 1.279 121.674 120.400 -0.007 0.000 2.259 102 K HA 0.731 5.073 4.320 0.036 0.000 0.249 102 K C -1.256 175.341 176.600 -0.005 0.000 0.942 102 K CA -0.837 55.445 56.287 -0.008 0.000 0.816 102 K CB 2.108 34.602 32.500 -0.011 0.000 1.155 102 K HN 0.569 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.762 4.740 0.036 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667