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 1t2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY WTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.350 176.300 0.084 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.831 40.800 0.052 0.000 0.688 2 V N 0.958 120.932 119.914 0.099 0.000 2.439 2 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 2 V C 0.381 176.570 176.094 0.157 0.000 1.039 2 V CA -0.490 61.909 62.300 0.165 0.000 0.913 2 V CB 1.673 33.627 31.823 0.220 0.000 0.983 2 V HN 0.580 nan 8.190 nan 0.000 0.460 3 S N 4.599 120.407 115.700 0.178 0.000 4.120 3 S HA 0.495 4.965 4.470 -0.000 0.000 0.196 3 S C 0.873 175.556 174.600 0.137 0.000 1.447 3 S CA 0.288 58.571 58.200 0.138 0.000 0.939 3 S CB -0.325 62.951 63.200 0.127 0.000 1.496 3 S HN 1.454 nan 8.310 nan 0.000 0.460 4 G N 2.403 111.276 108.800 0.122 0.000 2.641 4 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 4 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 4 G C -0.022 174.945 174.900 0.110 0.000 1.315 4 G CA -0.213 44.947 45.100 0.100 0.000 0.907 4 G HN 0.968 nan 8.290 nan 0.000 0.572 5 T N -3.225 111.374 114.554 0.074 0.000 2.940 5 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 5 T C -0.422 174.299 174.700 0.036 0.000 1.033 5 T CA -0.055 62.078 62.100 0.055 0.000 1.033 5 T CB 2.150 71.036 68.868 0.030 0.000 1.079 5 T HN 2.116 nan 8.240 nan 0.000 0.496 6 V N 0.858 120.780 119.914 0.014 0.000 2.808 6 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 6 V C -0.398 175.662 176.094 -0.056 0.000 1.099 6 V CA -0.950 61.333 62.300 -0.027 0.000 0.920 6 V CB 1.297 33.087 31.823 -0.053 0.000 1.014 6 V HN 1.351 nan 8.190 nan 0.000 0.425 7 c N 5.867 124.428 118.600 -0.065 0.000 2.662 7 c HA 0.148 4.718 4.570 -0.000 0.000 0.420 7 c C 1.798 175.822 174.090 -0.109 0.000 1.314 7 c CA 0.061 56.347 56.329 -0.071 0.000 1.963 7 c CB 0.453 42.927 42.510 -0.060 0.000 2.686 7 c HN 0.997 nan 8.230 nan 0.000 0.609 8 L N 4.176 125.342 121.223 -0.096 0.000 2.043 8 L HA -0.145 4.194 4.340 -0.000 0.000 0.212 8 L C 2.599 179.391 176.870 -0.131 0.000 1.075 8 L CA 2.697 57.466 54.840 -0.117 0.000 0.752 8 L CB -0.724 41.288 42.059 -0.078 0.000 0.891 8 L HN 0.872 nan 8.230 nan 0.000 0.432 9 S N -1.058 114.583 115.700 -0.097 0.000 2.474 9 S HA -0.010 4.459 4.470 -0.000 0.000 0.235 9 S C 1.844 176.381 174.600 -0.106 0.000 0.997 9 S CA 0.593 58.740 58.200 -0.088 0.000 0.949 9 S CB -0.727 62.435 63.200 -0.062 0.000 0.766 9 S HN 0.495 nan 8.310 nan 0.000 0.517 10 A N 0.530 123.273 122.820 -0.128 0.000 2.251 10 A HA 0.521 4.841 4.320 -0.000 0.000 0.209 10 A C 0.796 178.250 177.584 -0.216 0.000 1.187 10 A CA -0.180 51.774 52.037 -0.138 0.000 0.823 10 A CB -0.207 18.724 19.000 -0.115 0.000 0.846 10 A HN 0.529 nan 8.150 nan 0.000 0.486 11 L N -0.110 120.933 121.223 -0.300 0.000 2.387 11 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 11 L C -2.275 174.401 176.870 -0.324 0.000 1.059 11 L CA -2.447 52.100 54.840 -0.488 0.000 0.801 11 L CB 0.699 42.306 42.059 -0.753 0.000 1.223 11 L HN -0.035 nan 8.230 nan 0.000 0.456 12 P HA 0.018 nan 4.420 nan 0.000 0.267 12 P C -2.054 175.189 177.300 -0.095 0.000 1.200 12 P CA -0.838 62.187 63.100 -0.124 0.000 0.772 12 P CB -0.012 31.679 31.700 -0.015 0.000 0.855 13 P HA -0.145 nan 4.420 nan 0.000 0.222 13 P C 0.796 178.099 177.300 0.005 0.000 1.147 13 P CA 1.346 64.430 63.100 -0.027 0.000 0.790 13 P CB 0.180 31.872 31.700 -0.013 0.000 0.780 14 E N 0.379 120.602 120.200 0.038 0.000 2.265 14 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 14 E C 2.220 178.886 176.600 0.109 0.000 0.996 14 E CA 1.254 57.703 56.400 0.083 0.000 0.832 14 E CB -1.006 28.764 29.700 0.118 0.000 0.756 14 E HN 0.231 nan 8.360 nan 0.000 0.491 15 A N 0.213 123.084 122.820 0.086 0.000 1.902 15 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 15 A C 2.332 179.946 177.584 0.051 0.000 1.181 15 A CA 1.949 54.047 52.037 0.102 0.000 0.623 15 A CB -0.930 18.032 19.000 -0.063 0.000 0.818 15 A HN 0.251 nan 8.150 nan 0.000 0.443 16 T N 0.356 114.912 114.554 0.004 0.000 2.746 16 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 16 T C 1.508 176.218 174.700 0.018 0.000 1.039 16 T CA 1.561 63.660 62.100 -0.002 0.000 1.142 16 T CB -0.440 68.416 68.868 -0.020 0.000 0.866 16 T HN 0.486 nan 8.240 nan 0.000 0.444 17 D N 0.962 121.382 120.400 0.034 0.000 2.104 17 D HA -0.077 4.562 4.640 -0.000 0.000 0.194 17 D C 2.338 178.679 176.300 0.068 0.000 0.994 17 D CA 1.313 55.340 54.000 0.045 0.000 0.830 17 D CB -0.717 40.118 40.800 0.058 0.000 0.959 17 D HN 0.319 nan 8.370 nan 0.000 0.452 18 T N 1.290 115.906 114.554 0.103 0.000 2.746 18 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 18 T C 2.243 176.983 174.700 0.067 0.000 1.039 18 T CA 0.559 62.739 62.100 0.134 0.000 1.142 18 T CB -0.313 68.657 68.868 0.169 0.000 0.866 18 T HN 0.113 nan 8.240 nan 0.000 0.444 19 L N 1.114 122.358 121.223 0.035 0.000 2.083 19 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 19 L C 2.548 179.408 176.870 -0.016 0.000 1.083 19 L CA 0.898 55.732 54.840 -0.009 0.000 0.752 19 L CB -0.582 41.474 42.059 -0.006 0.000 0.899 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 N N 0.121 118.818 118.700 -0.005 0.000 2.120 20 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 20 N C 1.932 177.418 175.510 -0.039 0.000 1.024 20 N CA 1.213 54.251 53.050 -0.021 0.000 0.852 20 N CB -0.280 38.197 38.487 -0.018 0.000 1.003 20 N HN 0.305 nan 8.380 nan 0.000 0.424 21 L N 0.550 121.760 121.223 -0.021 0.000 2.093 21 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 21 L C 2.105 178.941 176.870 -0.057 0.000 1.085 21 L CA 0.732 55.511 54.840 -0.101 0.000 0.755 21 L CB -0.359 41.683 42.059 -0.028 0.000 0.904 21 L HN 0.090 nan 8.230 nan 0.000 0.435 22 I N 0.120 120.730 120.570 0.068 0.000 2.226 22 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 22 I C 2.786 178.894 176.117 -0.014 0.000 1.100 22 I CA 1.195 62.499 61.300 0.008 0.000 1.374 22 I CB -0.463 37.369 38.000 -0.280 0.000 1.057 22 I HN 0.192 nan 8.210 nan 0.000 0.413 23 A N 0.441 123.237 122.820 -0.040 0.000 1.972 23 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 23 A C 2.314 179.872 177.584 -0.042 0.000 1.169 23 A CA 1.995 54.010 52.037 -0.037 0.000 0.635 23 A CB -0.633 18.345 19.000 -0.037 0.000 0.810 23 A HN 0.528 nan 8.150 nan 0.000 0.446 24 S N -1.309 114.347 115.700 -0.073 0.000 2.605 24 S HA 0.177 4.646 4.470 -0.000 0.000 0.217 24 S C 0.373 174.908 174.600 -0.109 0.000 0.958 24 S CA 0.712 58.855 58.200 -0.095 0.000 0.919 24 S CB -0.355 62.768 63.200 -0.127 0.000 0.780 24 S HN 0.520 nan 8.310 nan 0.000 0.507 25 D N 1.293 121.661 120.400 -0.054 0.000 2.692 25 D HA -0.069 4.571 4.640 -0.000 0.000 0.233 25 D C 0.846 177.028 176.300 -0.197 0.000 1.172 25 D CA 1.360 55.377 54.000 0.027 0.000 0.636 25 D CB -1.497 39.334 40.800 0.052 0.000 1.028 25 D HN 1.031 nan 8.370 nan 0.000 0.419 26 G N -0.505 107.849 108.800 -0.742 0.000 2.575 26 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 26 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 26 G C -2.148 172.476 174.900 -0.460 0.000 1.264 26 G CA -0.185 44.205 45.100 -1.183 0.000 0.935 26 G HN 0.518 nan 8.290 nan 0.000 0.568 27 P HA 0.447 nan 4.420 nan 0.000 0.270 27 P C -0.481 176.560 177.300 -0.431 0.000 1.223 27 P CA 0.209 63.146 63.100 -0.272 0.000 0.785 27 P CB 0.287 31.936 31.700 -0.085 0.000 0.923 28 F N 0.131 120.122 119.950 0.068 0.000 2.497 28 F HA 0.376 4.903 4.527 -0.000 0.000 0.331 28 F C -1.156 174.674 175.800 0.050 0.000 1.060 28 F CA -2.230 55.827 58.000 0.095 0.000 0.989 28 F CB 0.354 39.459 39.000 0.174 0.000 1.245 28 F HN 0.172 nan 8.300 nan 0.000 0.486 29 P HA -0.084 nan 4.420 nan 0.000 0.223 29 P C -1.105 176.049 177.300 -0.243 0.000 1.151 29 P CA 1.425 64.499 63.100 -0.043 0.000 0.787 29 P CB 0.055 31.707 31.700 -0.080 0.000 0.788 30 Y N -1.561 118.840 120.300 0.169 0.000 2.425 30 Y HA 0.215 4.765 4.550 -0.000 0.000 0.344 30 Y C 1.738 177.707 175.900 0.114 0.000 0.969 30 Y CA -0.642 57.525 58.100 0.111 0.000 1.052 30 Y CB 1.308 39.813 38.460 0.076 0.000 1.215 30 Y HN -0.252 nan 8.280 nan 0.000 0.451 31 S N 0.397 116.233 115.700 0.226 0.000 2.423 31 S HA -0.153 4.316 4.470 -0.000 0.000 0.231 31 S C 1.195 175.864 174.600 0.115 0.000 1.014 31 S CA 1.114 59.410 58.200 0.159 0.000 0.965 31 S CB -0.002 63.267 63.200 0.114 0.000 0.785 31 S HN 0.736 nan 8.310 nan 0.000 0.495 32 Q N 1.231 121.094 119.800 0.105 0.000 2.451 32 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 32 Q C -0.540 175.413 176.000 -0.078 0.000 0.947 32 Q CA 0.297 56.112 55.803 0.020 0.000 0.937 32 Q CB -0.370 28.378 28.738 0.016 0.000 1.025 32 Q HN 0.586 nan 8.270 nan 0.000 0.511 33 D N 0.615 120.971 120.400 -0.073 0.000 2.487 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 33 D C 1.135 177.084 176.300 -0.586 0.000 1.154 33 D CA 1.183 54.976 54.000 -0.345 0.000 0.876 33 D CB 0.625 41.258 40.800 -0.279 0.000 1.161 33 D HN 0.369 nan 8.370 nan 0.000 0.478 34 G N 1.017 109.249 108.800 -0.947 0.000 2.179 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 34 G C 0.476 175.177 174.900 -0.332 0.000 0.990 34 G CA 0.091 44.746 45.100 -0.742 0.000 0.646 34 G HN 0.709 nan 8.290 nan 0.000 0.517 35 V N -0.578 119.207 119.914 -0.215 0.000 3.096 35 V HA 0.645 4.764 4.120 -0.000 0.000 0.306 35 V C 1.444 177.611 176.094 0.122 0.000 1.088 35 V CA -0.540 61.748 62.300 -0.020 0.000 1.129 35 V CB 1.278 33.093 31.823 -0.012 0.000 1.014 35 V HN 0.696 nan 8.190 nan 0.000 0.486 36 V N 3.680 123.682 119.914 0.147 0.000 2.694 36 V HA 0.069 4.188 4.120 -0.000 0.000 0.306 36 V C 0.081 176.167 176.094 -0.013 0.000 1.054 36 V CA 0.436 62.695 62.300 -0.068 0.000 1.161 36 V CB 0.115 31.694 31.823 -0.407 0.000 0.916 36 V HN 0.813 nan 8.190 nan 0.000 0.490 37 F N 3.875 123.716 119.950 -0.182 0.000 2.404 37 F HA 0.305 4.831 4.527 -0.000 0.000 0.354 37 F C 1.264 177.015 175.800 -0.083 0.000 1.122 37 F CA -0.233 57.709 58.000 -0.097 0.000 1.080 37 F CB 1.269 40.243 39.000 -0.043 0.000 1.131 37 F HN 0.587 nan 8.300 nan 0.000 0.471 38 Q N 2.733 122.155 119.800 -0.629 0.000 2.378 38 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 38 Q C 0.503 176.197 176.000 -0.510 0.000 0.954 38 Q CA 0.679 56.250 55.803 -0.386 0.000 0.901 38 Q CB -0.112 28.476 28.738 -0.250 0.000 0.981 38 Q HN 0.798 nan 8.270 nan 0.000 0.483 39 N N 0.722 118.730 118.700 -1.154 0.000 2.725 39 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 39 N C 0.430 175.703 175.510 -0.395 0.000 1.031 39 N CA 0.676 53.300 53.050 -0.710 0.000 0.720 39 N CB -0.674 37.607 38.487 -0.344 0.000 0.930 39 N HN 0.304 nan 8.380 nan 0.000 0.543 40 R N -0.078 120.167 120.500 -0.424 0.000 2.127 40 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 40 R C 0.769 176.972 176.300 -0.161 0.000 1.134 40 R CA 1.840 57.794 56.100 -0.244 0.000 0.975 40 R CB 0.053 30.209 30.300 -0.240 0.000 0.865 40 R HN 0.372 nan 8.270 nan 0.000 0.447 41 E N -0.398 119.715 120.200 -0.145 0.000 2.479 41 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 41 E C 0.204 176.765 176.600 -0.066 0.000 1.049 41 E CA 0.257 56.611 56.400 -0.078 0.000 0.870 41 E CB 0.739 30.417 29.700 -0.036 0.000 0.944 41 E HN 0.171 nan 8.360 nan 0.000 0.492 42 S N -0.594 115.047 115.700 -0.098 0.000 3.587 42 S HA -0.197 4.273 4.470 -0.000 0.000 0.337 42 S C 1.129 175.683 174.600 -0.077 0.000 1.119 42 S CA 0.420 58.567 58.200 -0.089 0.000 0.976 42 S CB -1.518 61.646 63.200 -0.060 0.000 0.922 42 S HN 0.220 nan 8.310 nan 0.000 0.503 43 V N 0.220 120.090 119.914 -0.073 0.000 2.358 43 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 43 V C 1.593 177.585 176.094 -0.170 0.000 1.047 43 V CA 1.903 64.179 62.300 -0.040 0.000 1.035 43 V CB -0.347 31.553 31.823 0.129 0.000 0.658 43 V HN 0.571 nan 8.190 nan 0.000 0.452 44 L N -0.101 120.903 121.223 -0.366 0.000 2.454 44 L HA 0.353 4.693 4.340 -0.000 0.000 0.256 44 L C -2.300 174.449 176.870 -0.203 0.000 1.136 44 L CA -1.994 52.557 54.840 -0.481 0.000 0.804 44 L CB 0.055 41.523 42.059 -0.986 0.000 1.181 44 L HN -0.005 nan 8.230 nan 0.000 0.469 45 P HA -0.015 nan 4.420 nan 0.000 0.266 45 P C -0.673 176.631 177.300 0.007 0.000 1.195 45 P CA 0.019 63.115 63.100 -0.008 0.000 0.768 45 P CB 0.267 31.986 31.700 0.031 0.000 0.838 46 T N 4.779 119.313 114.554 -0.034 0.000 2.867 46 T HA 0.124 4.473 4.350 -0.000 0.000 0.297 46 T C 0.123 174.749 174.700 -0.124 0.000 0.989 46 T CA 0.243 62.316 62.100 -0.046 0.000 1.159 46 T CB -0.266 68.573 68.868 -0.049 0.000 0.928 46 T HN 0.325 nan 8.240 nan 0.000 0.538 47 Q N 1.257 120.976 119.800 -0.134 0.000 2.553 47 Q HA 0.455 4.795 4.340 -0.000 0.000 0.293 47 Q C -0.279 175.649 176.000 -0.119 0.000 1.038 47 Q CA -0.823 54.795 55.803 -0.308 0.000 0.777 47 Q CB 1.965 30.155 28.738 -0.914 0.000 1.487 47 Q HN 0.754 nan 8.270 nan 0.000 0.426 48 S N -0.366 115.284 115.700 -0.083 0.000 2.614 48 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 48 S C -0.155 174.487 174.600 0.071 0.000 1.303 48 S CA -0.559 57.653 58.200 0.021 0.000 1.000 48 S CB 0.328 63.550 63.200 0.037 0.000 0.935 48 S HN 0.530 nan 8.310 nan 0.000 0.551 49 Y N 1.432 121.724 120.300 -0.014 0.000 2.721 49 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 49 Y C 1.481 177.376 175.900 -0.008 0.000 1.211 49 Y CA 1.532 59.623 58.100 -0.015 0.000 1.512 49 Y CB -0.345 38.100 38.460 -0.026 0.000 1.249 49 Y HN 1.249 nan 8.280 nan 0.000 0.549 50 G N 3.892 112.324 108.800 -0.613 0.000 2.195 50 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.224 50 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.224 50 G C 0.684 175.375 174.900 -0.348 0.000 0.990 50 G CA 0.360 45.146 45.100 -0.524 0.000 0.639 50 G HN 0.783 nan 8.290 nan 0.000 0.514 51 Y N 0.591 120.674 120.300 -0.363 0.000 2.224 51 Y HA 0.307 4.857 4.550 -0.000 0.000 0.289 51 Y C 1.118 176.743 175.900 -0.457 0.000 1.146 51 Y CA 1.490 59.351 58.100 -0.400 0.000 1.182 51 Y CB 0.047 38.188 38.460 -0.532 0.000 0.983 51 Y HN 0.355 nan 8.280 nan 0.000 0.524 52 Y N -0.394 119.867 120.300 -0.065 0.000 2.387 52 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 52 Y C -0.557 175.138 175.900 -0.342 0.000 1.067 52 Y CA -0.882 57.208 58.100 -0.016 0.000 1.114 52 Y CB 1.243 39.850 38.460 0.245 0.000 1.208 52 Y HN -0.078 nan 8.280 nan 0.000 0.458 53 H N -0.342 118.893 119.070 0.276 0.000 2.821 53 H HA 0.389 4.945 4.556 -0.000 0.000 0.373 53 H C -1.239 174.096 175.328 0.011 0.000 1.165 53 H CA -1.277 54.828 56.048 0.095 0.000 1.154 53 H CB 1.976 31.751 29.762 0.022 0.000 1.765 53 H HN 0.631 nan 8.280 nan 0.000 0.549 54 E N 1.237 121.376 120.200 -0.102 0.000 2.256 54 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 54 E C -1.537 174.726 176.600 -0.562 0.000 0.892 54 E CA -0.918 55.373 56.400 -0.182 0.000 0.775 54 E CB 2.114 31.777 29.700 -0.062 0.000 1.207 54 E HN 0.469 nan 8.360 nan 0.000 0.420 55 Y N 0.286 120.558 120.300 -0.048 0.000 2.492 55 Y HA 0.279 4.829 4.550 -0.000 0.000 0.346 55 Y C -0.129 175.745 175.900 -0.042 0.000 0.997 55 Y CA -1.109 56.941 58.100 -0.082 0.000 1.025 55 Y CB 2.574 40.990 38.460 -0.073 0.000 1.263 55 Y HN 0.466 nan 8.280 nan 0.000 0.454 56 T N 2.800 117.416 114.554 0.102 0.000 2.928 56 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 56 T C -0.246 174.541 174.700 0.146 0.000 1.035 56 T CA -0.217 61.924 62.100 0.068 0.000 1.145 56 T CB 0.241 69.147 68.868 0.064 0.000 0.963 56 T HN 0.313 nan 8.240 nan 0.000 0.545 57 V N 5.169 125.137 119.914 0.091 0.000 2.357 57 V HA 0.320 4.439 4.120 -0.000 0.000 0.284 57 V C 0.511 176.681 176.094 0.127 0.000 1.018 57 V CA -0.807 61.584 62.300 0.152 0.000 0.841 57 V CB 0.952 32.913 31.823 0.230 0.000 0.991 57 V HN 0.784 nan 8.190 nan 0.000 0.437 58 I N 3.856 124.519 120.570 0.156 0.000 2.648 58 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 58 I C 0.777 176.962 176.117 0.114 0.000 1.153 58 I CA 0.723 62.108 61.300 0.142 0.000 1.426 58 I CB 0.787 38.877 38.000 0.151 0.000 1.381 58 I HN 0.542 nan 8.210 nan 0.000 0.571 59 T N 7.722 122.329 114.554 0.088 0.000 2.744 59 T HA 0.279 4.629 4.350 -0.000 0.000 0.291 59 T C -2.248 172.491 174.700 0.064 0.000 0.957 59 T CA -1.155 60.988 62.100 0.071 0.000 1.002 59 T CB 0.932 69.827 68.868 0.044 0.000 0.919 59 T HN 0.309 nan 8.240 nan 0.000 0.468 60 P HA 0.207 nan 4.420 nan 0.000 0.262 60 P C 1.109 178.432 177.300 0.038 0.000 1.182 60 P CA 0.830 63.958 63.100 0.047 0.000 0.761 60 P CB 0.299 32.023 31.700 0.039 0.000 0.795 61 G N 1.934 110.756 108.800 0.037 0.000 2.253 61 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 61 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 61 G C 0.465 175.385 174.900 0.033 0.000 0.998 61 G CA 0.032 45.150 45.100 0.030 0.000 0.621 61 G HN 0.874 nan 8.290 nan 0.000 0.524 62 A N 0.102 122.946 122.820 0.040 0.000 2.425 62 A HA 0.696 5.016 4.320 -0.000 0.000 0.249 62 A C 1.289 178.905 177.584 0.054 0.000 1.084 62 A CA 0.813 52.873 52.037 0.039 0.000 0.781 62 A CB 0.242 19.265 19.000 0.039 0.000 1.019 62 A HN 0.487 nan 8.150 nan 0.000 0.490 63 R N 0.357 120.885 120.500 0.046 0.000 2.193 63 R HA 0.017 4.356 4.340 -0.000 0.000 0.213 63 R C 0.954 177.303 176.300 0.081 0.000 1.055 63 R CA 1.370 57.505 56.100 0.058 0.000 0.995 63 R CB -0.212 30.113 30.300 0.041 0.000 0.893 63 R HN 0.886 nan 8.270 nan 0.000 0.459 64 T N -2.656 111.936 114.554 0.063 0.000 2.870 64 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 64 T C 0.889 175.614 174.700 0.041 0.000 1.000 64 T CA -0.956 61.177 62.100 0.055 0.000 0.982 64 T CB 1.625 70.506 68.868 0.021 0.000 1.249 64 T HN -0.098 nan 8.240 nan 0.000 0.589 65 R N 0.281 120.763 120.500 -0.031 0.000 2.328 65 R HA 0.200 4.540 4.340 -0.000 0.000 0.207 65 R C 1.662 177.941 176.300 -0.036 0.000 1.056 65 R CA 0.647 56.698 56.100 -0.082 0.000 1.016 65 R CB -1.249 28.939 30.300 -0.188 0.000 0.872 65 R HN 0.988 nan 8.270 nan 0.000 0.471 66 G N 0.815 109.601 108.800 -0.023 0.000 2.574 66 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.282 66 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.282 66 G C 0.624 175.496 174.900 -0.048 0.000 1.257 66 G CA 0.726 45.799 45.100 -0.045 0.000 0.956 66 G HN 0.351 nan 8.290 nan 0.000 0.560 67 T N -2.215 112.285 114.554 -0.089 0.000 3.044 67 T HA 0.464 4.814 4.350 -0.000 0.000 0.260 67 T C 0.869 175.398 174.700 -0.286 0.000 1.019 67 T CA 0.616 62.651 62.100 -0.107 0.000 0.921 67 T CB 0.211 68.997 68.868 -0.136 0.000 1.053 67 T HN 0.695 nan 8.240 nan 0.000 0.533 68 R N 1.397 121.719 120.500 -0.296 0.000 2.393 68 R HA 0.742 5.082 4.340 -0.000 0.000 0.310 68 R C -0.428 175.602 176.300 -0.450 0.000 0.968 68 R CA -0.828 54.970 56.100 -0.503 0.000 0.867 68 R CB 1.167 31.301 30.300 -0.276 0.000 1.124 68 R HN 0.103 nan 8.270 nan 0.000 0.450 69 R N 2.493 122.621 120.500 -0.621 0.000 2.739 69 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 69 R C -0.817 175.372 176.300 -0.185 0.000 1.010 69 R CA -0.867 55.031 56.100 -0.337 0.000 0.897 69 R CB 1.742 31.796 30.300 -0.411 0.000 1.236 69 R HN 0.514 nan 8.270 nan 0.000 0.466 70 I N 2.115 122.717 120.570 0.053 0.000 2.433 70 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 70 I C -0.530 175.701 176.117 0.189 0.000 1.001 70 I CA -1.056 60.350 61.300 0.177 0.000 1.119 70 I CB 1.699 39.836 38.000 0.228 0.000 1.289 70 I HN 0.285 nan 8.210 nan 0.000 0.438 71 I N 5.176 125.850 120.570 0.173 0.000 2.339 71 I HA 0.210 4.379 4.170 -0.000 0.000 0.290 71 I C 0.608 176.917 176.117 0.321 0.000 0.994 71 I CA -0.368 61.003 61.300 0.118 0.000 1.191 71 I CB 1.570 39.418 38.000 -0.255 0.000 1.343 71 I HN 0.524 nan 8.210 nan 0.000 0.458 72 T N 2.543 117.322 114.554 0.375 0.000 2.889 72 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 72 T C 0.314 175.265 174.700 0.419 0.000 0.995 72 T CA -0.739 61.562 62.100 0.336 0.000 1.092 72 T CB 1.300 70.343 68.868 0.292 0.000 0.954 72 T HN 0.703 nan 8.240 nan 0.000 0.506 73 G N 0.447 109.453 108.800 0.343 0.000 2.434 73 G HA2 0.378 4.338 3.960 -0.000 0.000 0.330 73 G HA3 0.378 4.338 3.960 -0.000 0.000 0.330 73 G C 0.371 175.088 174.900 -0.306 0.000 1.155 73 G CA -0.742 44.418 45.100 0.100 0.000 0.917 73 G HN 0.917 nan 8.290 nan 0.000 0.493 74 E N 0.168 119.760 120.200 -1.014 0.000 2.204 74 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 74 E C 1.573 177.983 176.600 -0.316 0.000 0.989 74 E CA 0.517 56.531 56.400 -0.643 0.000 0.824 74 E CB 0.002 29.178 29.700 -0.873 0.000 0.756 74 E HN 0.581 nan 8.360 nan 0.000 0.477 75 A N 1.013 123.703 122.820 -0.216 0.000 2.406 75 A HA 0.137 4.456 4.320 -0.000 0.000 0.243 75 A C 0.408 177.977 177.584 -0.025 0.000 1.082 75 A CA 0.187 52.208 52.037 -0.028 0.000 0.786 75 A CB 0.146 19.201 19.000 0.091 0.000 1.029 75 A HN 0.342 nan 8.150 nan 0.000 0.495 76 T N 0.610 115.158 114.554 -0.009 0.000 2.888 76 T HA 0.353 4.702 4.350 -0.000 0.000 0.301 76 T C 0.077 174.770 174.700 -0.012 0.000 1.001 76 T CA 0.237 62.329 62.100 -0.013 0.000 1.147 76 T CB 0.670 69.533 68.868 -0.008 0.000 0.931 76 T HN 0.875 nan 8.240 nan 0.000 0.541 77 Q N -1.333 118.454 119.800 -0.021 0.000 2.494 77 Q HA -0.197 4.143 4.340 -0.000 0.000 0.266 77 Q C -0.216 175.756 176.000 -0.047 0.000 1.053 77 Q CA 1.310 57.095 55.803 -0.029 0.000 1.029 77 Q CB -2.134 26.590 28.738 -0.023 0.000 1.423 77 Q HN 1.039 nan 8.270 nan 0.000 0.516 78 E N 1.099 121.273 120.200 -0.044 0.000 2.073 78 E HA 0.289 4.638 4.350 -0.000 0.000 0.269 78 E C -0.937 175.596 176.600 -0.112 0.000 0.917 78 E CA -0.177 56.172 56.400 -0.086 0.000 0.757 78 E CB 0.655 30.377 29.700 0.038 0.000 1.111 78 E HN 0.068 nan 8.360 nan 0.000 0.410 79 D N 3.947 124.188 120.400 -0.265 0.000 2.934 79 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 79 D C -1.267 174.868 176.300 -0.275 0.000 1.204 79 D CA -0.443 53.477 54.000 -0.134 0.000 0.873 79 D CB 1.406 42.196 40.800 -0.017 0.000 1.645 79 D HN 0.378 nan 8.370 nan 0.000 0.502 80 Y N 0.605 121.003 120.300 0.163 0.000 2.364 80 Y HA 0.259 4.808 4.550 -0.000 0.000 0.340 80 Y C -0.005 176.079 175.900 0.307 0.000 0.975 80 Y CA -1.060 57.171 58.100 0.218 0.000 1.089 80 Y CB 2.102 40.634 38.460 0.120 0.000 1.192 80 Y HN 0.360 nan 8.280 nan 0.000 0.454 81 W N 3.943 125.392 121.300 0.249 0.000 2.316 81 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 81 W C -1.115 175.461 176.519 0.093 0.000 1.203 81 W CA -0.388 57.036 57.345 0.133 0.000 1.214 81 W CB 1.902 31.399 29.460 0.062 0.000 1.169 81 W HN 0.507 nan 8.180 nan 0.000 0.561 82 T N 2.933 116.930 114.554 -0.928 0.000 2.886 82 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 82 T C 0.359 174.117 174.700 -1.570 0.000 1.012 82 T CA -0.120 61.310 62.100 -1.117 0.000 0.982 82 T CB 1.228 69.385 68.868 -1.184 0.000 1.018 82 T HN 0.553 nan 8.240 nan 0.000 0.451 83 G N 2.039 110.279 108.800 -0.933 0.000 3.277 83 G HA2 0.227 4.187 3.960 -0.000 0.000 0.243 83 G HA3 0.227 4.187 3.960 -0.000 0.000 0.243 83 G C 0.148 174.886 174.900 -0.271 0.000 1.107 83 G CA -0.123 44.697 45.100 -0.468 0.000 0.771 83 G HN 0.792 nan 8.290 nan 0.000 0.544 84 D N -1.954 118.252 120.400 -0.324 0.000 2.895 84 D HA 0.132 4.772 4.640 -0.000 0.000 0.350 84 D C 0.289 176.507 176.300 -0.138 0.000 1.389 84 D CA -1.374 52.520 54.000 -0.177 0.000 0.812 84 D CB -0.946 39.783 40.800 -0.118 0.000 1.164 84 D HN 0.118 nan 8.370 nan 0.000 0.455 85 H N 0.594 119.431 119.070 -0.389 0.000 2.748 85 H HA -0.280 4.276 4.556 -0.000 0.000 0.322 85 H C -0.604 174.633 175.328 -0.153 0.000 1.208 85 H CA 0.812 56.667 56.048 -0.321 0.000 1.151 85 H CB -2.149 27.545 29.762 -0.113 0.000 1.505 85 H HN 0.374 nan 8.280 nan 0.000 0.429 86 Y N -4.094 115.970 120.300 -0.392 0.000 4.907 86 Y HA -0.368 4.182 4.550 -0.000 0.000 0.246 86 Y C 1.917 177.603 175.900 -0.357 0.000 0.968 86 Y CA 1.191 59.016 58.100 -0.458 0.000 1.961 86 Y CB -2.008 36.369 38.460 -0.139 0.000 1.487 86 Y HN 0.520 nan 8.280 nan 0.000 0.575 87 A N -0.013 122.701 122.820 -0.177 0.000 1.897 87 A HA 0.157 4.476 4.320 -0.000 0.000 0.215 87 A C 1.415 178.927 177.584 -0.119 0.000 1.181 87 A CA 1.933 53.920 52.037 -0.083 0.000 0.620 87 A CB -0.227 18.744 19.000 -0.049 0.000 0.821 87 A HN 0.693 nan 8.150 nan 0.000 0.443 88 T N -4.300 110.078 114.554 -0.293 0.000 2.896 88 T HA 0.688 5.038 4.350 -0.000 0.000 0.297 88 T C -0.929 173.490 174.700 -0.469 0.000 1.108 88 T CA -0.719 61.268 62.100 -0.187 0.000 1.004 88 T CB 1.483 70.318 68.868 -0.054 0.000 1.159 88 T HN 0.086 nan 8.240 nan 0.000 0.499 89 F N 0.196 120.161 119.950 0.026 0.000 2.576 89 F HA 0.736 5.263 4.527 -0.001 0.000 0.313 89 F C 0.203 176.110 175.800 0.179 0.000 1.078 89 F CA -0.759 57.286 58.000 0.075 0.000 0.921 89 F CB 2.870 41.891 39.000 0.034 0.000 1.232 89 F HN 0.686 nan 8.300 nan 0.000 0.459 90 S N 1.947 117.925 115.700 0.462 0.000 2.526 90 S HA 0.601 5.071 4.470 -0.000 0.000 0.293 90 S C -0.817 173.996 174.600 0.354 0.000 1.092 90 S CA -0.745 57.675 58.200 0.365 0.000 0.980 90 S CB 1.653 65.022 63.200 0.282 0.000 1.048 90 S HN 0.445 nan 8.310 nan 0.000 0.483 91 L N 2.770 124.125 121.223 0.219 0.000 2.410 91 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 91 L C -0.423 176.453 176.870 0.009 0.000 1.152 91 L CA 0.033 54.870 54.840 -0.004 0.000 0.855 91 L CB 0.165 42.198 42.059 -0.042 0.000 1.129 91 L HN 0.534 nan 8.230 nan 0.000 0.463 92 I N 3.040 123.591 120.570 -0.030 0.000 2.342 92 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 92 I C -0.073 176.019 176.117 -0.043 0.000 1.010 92 I CA -0.191 61.099 61.300 -0.016 0.000 1.308 92 I CB 1.177 39.184 38.000 0.011 0.000 1.400 92 I HN 0.491 nan 8.210 nan 0.000 0.488 93 D N 6.010 126.386 120.400 -0.039 0.000 2.412 93 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 93 D C 0.528 176.804 176.300 -0.040 0.000 1.093 93 D CA -0.222 53.756 54.000 -0.037 0.000 0.850 93 D CB 1.174 41.957 40.800 -0.028 0.000 1.046 93 D HN 0.478 nan 8.370 nan 0.000 0.507 94 Q N 1.191 120.969 119.800 -0.036 0.000 2.488 94 Q HA -0.046 4.294 4.340 -0.000 0.000 0.211 94 Q C 1.525 177.507 176.000 -0.031 0.000 0.967 94 Q CA 0.843 56.625 55.803 -0.035 0.000 0.926 94 Q CB 0.245 28.965 28.738 -0.031 0.000 0.992 94 Q HN 0.562 nan 8.270 nan 0.000 0.506 95 T N -2.993 111.544 114.554 -0.028 0.000 3.113 95 T HA 0.061 4.411 4.350 -0.000 0.000 0.256 95 T C 0.851 175.535 174.700 -0.025 0.000 1.131 95 T CA 0.101 62.187 62.100 -0.024 0.000 1.074 95 T CB -0.417 68.439 68.868 -0.019 0.000 0.944 95 T HN 0.376 nan 8.240 nan 0.000 0.516 96 c N 0.000 118.581 118.600 -0.031 0.000 2.653 96 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 96 c CA 0.000 56.310 56.329 -0.032 0.000 1.963 96 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568