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 1gmp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS 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 0.000 176.327 176.300 0.044 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 V N 0.999 120.941 119.914 0.048 0.000 2.583 2 V HA 0.277 4.401 4.120 0.007 0.000 0.287 2 V C 0.794 176.960 176.094 0.120 0.000 1.051 2 V CA -0.224 62.140 62.300 0.106 0.000 1.010 2 V CB 1.478 33.387 31.823 0.143 0.000 0.988 2 V HN 0.612 nan 8.190 nan 0.000 0.478 3 S N 4.044 119.829 115.700 0.142 0.000 2.815 3 S HA 0.464 4.938 4.470 0.007 0.000 0.254 3 S C 0.820 175.482 174.600 0.103 0.000 1.197 3 S CA 0.391 58.655 58.200 0.107 0.000 1.216 3 S CB -0.642 62.614 63.200 0.095 0.000 0.871 3 S HN 1.484 nan 8.310 nan 0.000 0.473 4 G N 1.692 110.556 108.800 0.107 0.000 2.698 4 G HA2 -0.162 3.802 3.960 0.007 0.000 0.225 4 G HA3 -0.162 3.802 3.960 0.007 0.000 0.225 4 G C -0.181 174.784 174.900 0.107 0.000 1.345 4 G CA -0.550 44.604 45.100 0.090 0.000 0.871 4 G HN 0.774 nan 8.290 nan 0.000 0.540 5 T N -2.985 111.616 114.554 0.078 0.000 2.945 5 T HA 0.784 5.138 4.350 0.007 0.000 0.286 5 T C -0.261 174.471 174.700 0.054 0.000 1.025 5 T CA -0.034 62.108 62.100 0.070 0.000 1.039 5 T CB 2.071 70.966 68.868 0.046 0.000 1.068 5 T HN 2.123 nan 8.240 nan 0.000 0.497 6 V N 0.765 120.706 119.914 0.044 0.000 2.789 6 V HA 0.493 4.616 4.120 0.007 0.000 0.311 6 V C -0.416 175.671 176.094 -0.012 0.000 1.073 6 V CA -0.939 61.369 62.300 0.013 0.000 0.921 6 V CB 1.440 33.270 31.823 0.012 0.000 1.009 6 V HN 1.326 nan 8.190 nan 0.000 0.426 7 c N 5.813 124.398 118.600 -0.025 0.000 2.637 7 c HA 0.193 4.767 4.570 0.007 0.000 0.418 7 c C 1.719 175.775 174.090 -0.056 0.000 1.319 7 c CA -0.110 56.200 56.329 -0.032 0.000 1.949 7 c CB 0.559 43.053 42.510 -0.028 0.000 2.639 7 c HN 0.990 nan 8.230 nan 0.000 0.594 8 L N 4.207 125.400 121.223 -0.050 0.000 2.079 8 L HA -0.118 4.226 4.340 0.007 0.000 0.210 8 L C 2.587 179.415 176.870 -0.070 0.000 1.081 8 L CA 2.611 57.412 54.840 -0.065 0.000 0.752 8 L CB -0.655 41.378 42.059 -0.043 0.000 0.896 8 L HN 0.861 nan 8.230 nan 0.000 0.433 9 S N -1.040 114.630 115.700 -0.051 0.000 2.474 9 S HA -0.025 4.449 4.470 0.007 0.000 0.235 9 S C 1.895 176.462 174.600 -0.054 0.000 0.997 9 S CA 0.649 58.822 58.200 -0.045 0.000 0.949 9 S CB -0.654 62.527 63.200 -0.031 0.000 0.766 9 S HN 0.496 nan 8.310 nan 0.000 0.517 10 A N 0.672 123.452 122.820 -0.067 0.000 2.132 10 A HA 0.489 4.813 4.320 0.007 0.000 0.213 10 A C 0.996 178.514 177.584 -0.111 0.000 1.154 10 A CA -0.147 51.847 52.037 -0.071 0.000 0.753 10 A CB -0.223 18.742 19.000 -0.059 0.000 0.826 10 A HN 0.525 nan 8.150 nan 0.000 0.469 11 L N 0.037 121.162 121.223 -0.163 0.000 2.468 11 L HA 0.283 4.627 4.340 0.007 0.000 0.254 11 L C -2.161 174.613 176.870 -0.159 0.000 1.171 11 L CA -2.157 52.524 54.840 -0.266 0.000 0.809 11 L CB 0.157 41.969 42.059 -0.412 0.000 1.155 11 L HN 0.015 nan 8.230 nan 0.000 0.473 12 P HA 0.024 nan 4.420 nan 0.000 0.267 12 P C -2.030 175.249 177.300 -0.036 0.000 1.200 12 P CA -0.845 62.227 63.100 -0.046 0.000 0.772 12 P CB 0.030 31.735 31.700 0.007 0.000 0.855 13 P HA -0.165 nan 4.420 nan 0.000 0.219 13 P C 0.786 178.094 177.300 0.014 0.000 1.146 13 P CA 1.446 64.543 63.100 -0.006 0.000 0.808 13 P CB 0.111 31.810 31.700 -0.001 0.000 0.779 14 E N 0.216 120.438 120.200 0.035 0.000 2.265 14 E HA -0.073 4.281 4.350 0.007 0.000 0.196 14 E C 2.192 178.841 176.600 0.083 0.000 0.996 14 E CA 1.187 57.626 56.400 0.064 0.000 0.832 14 E CB -1.042 28.710 29.700 0.086 0.000 0.756 14 E HN 0.233 nan 8.360 nan 0.000 0.491 15 A N 0.308 123.169 122.820 0.068 0.000 1.902 15 A HA -0.200 4.124 4.320 0.007 0.000 0.217 15 A C 2.309 179.923 177.584 0.050 0.000 1.181 15 A CA 1.960 54.045 52.037 0.081 0.000 0.623 15 A CB -0.907 18.082 19.000 -0.017 0.000 0.818 15 A HN 0.258 nan 8.150 nan 0.000 0.443 16 T N 0.297 114.862 114.554 0.018 0.000 2.777 16 T HA -0.117 4.237 4.350 0.007 0.000 0.266 16 T C 1.487 176.198 174.700 0.019 0.000 1.040 16 T CA 1.451 63.556 62.100 0.008 0.000 1.141 16 T CB -0.418 68.446 68.868 -0.007 0.000 0.868 16 T HN 0.478 nan 8.240 nan 0.000 0.444 17 D N 1.145 121.564 120.400 0.031 0.000 2.104 17 D HA -0.082 4.561 4.640 0.007 0.000 0.194 17 D C 2.317 178.648 176.300 0.051 0.000 0.994 17 D CA 1.353 55.374 54.000 0.034 0.000 0.830 17 D CB -0.674 40.154 40.800 0.047 0.000 0.959 17 D HN 0.332 nan 8.370 nan 0.000 0.452 18 T N 1.284 115.890 114.554 0.088 0.000 2.746 18 T HA -0.056 4.298 4.350 0.007 0.000 0.267 18 T C 2.252 176.990 174.700 0.063 0.000 1.039 18 T CA 0.427 62.602 62.100 0.126 0.000 1.142 18 T CB -0.290 68.685 68.868 0.178 0.000 0.866 18 T HN 0.115 nan 8.240 nan 0.000 0.444 19 L N 1.136 122.381 121.223 0.037 0.000 2.042 19 L HA -0.152 4.192 4.340 0.007 0.000 0.210 19 L C 2.588 179.444 176.870 -0.024 0.000 1.076 19 L CA 1.020 55.858 54.840 -0.004 0.000 0.749 19 L CB -0.593 41.467 42.059 0.001 0.000 0.893 19 L HN 0.226 nan 8.230 nan 0.000 0.432 20 N N 0.069 118.758 118.700 -0.017 0.000 2.120 20 N HA -0.154 4.590 4.740 0.007 0.000 0.188 20 N C 1.917 177.388 175.510 -0.066 0.000 1.024 20 N CA 1.245 54.273 53.050 -0.037 0.000 0.852 20 N CB -0.313 38.155 38.487 -0.031 0.000 1.003 20 N HN 0.291 nan 8.380 nan 0.000 0.424 21 L N 0.473 121.657 121.223 -0.064 0.000 2.056 21 L HA -0.056 4.288 4.340 0.007 0.000 0.207 21 L C 2.131 178.918 176.870 -0.139 0.000 1.078 21 L CA 0.724 55.461 54.840 -0.172 0.000 0.749 21 L CB -0.352 41.619 42.059 -0.147 0.000 0.901 21 L HN 0.098 nan 8.230 nan 0.000 0.433 22 I N 0.061 120.622 120.570 -0.016 0.000 2.208 22 I HA -0.300 3.874 4.170 0.007 0.000 0.245 22 I C 2.806 178.892 176.117 -0.053 0.000 1.097 22 I CA 1.237 62.496 61.300 -0.068 0.000 1.363 22 I CB -0.436 37.391 38.000 -0.288 0.000 1.051 22 I HN 0.201 nan 8.210 nan 0.000 0.413 23 A N 0.411 123.193 122.820 -0.064 0.000 1.933 23 A HA -0.209 4.115 4.320 0.007 0.000 0.218 23 A C 2.318 179.869 177.584 -0.056 0.000 1.175 23 A CA 2.148 54.154 52.037 -0.053 0.000 0.628 23 A CB -0.694 18.278 19.000 -0.048 0.000 0.814 23 A HN 0.524 nan 8.150 nan 0.000 0.444 24 S N -1.715 113.932 115.700 -0.088 0.000 2.605 24 S HA 0.206 4.680 4.470 0.007 0.000 0.217 24 S C 0.274 174.803 174.600 -0.117 0.000 0.958 24 S CA 0.697 58.837 58.200 -0.100 0.000 0.919 24 S CB -0.168 62.959 63.200 -0.122 0.000 0.780 24 S HN 0.470 nan 8.310 nan 0.000 0.507 25 D N 1.014 121.364 120.400 -0.085 0.000 2.689 25 D HA -0.054 4.590 4.640 0.007 0.000 0.237 25 D C 0.791 176.934 176.300 -0.262 0.000 1.148 25 D CA 1.477 55.475 54.000 -0.003 0.000 0.656 25 D CB -1.457 39.375 40.800 0.054 0.000 1.050 25 D HN 1.069 nan 8.370 nan 0.000 0.426 26 G N -0.918 107.376 108.800 -0.843 0.000 2.553 26 G HA2 -0.248 3.716 3.960 0.007 0.000 0.242 26 G HA3 -0.248 3.716 3.960 0.007 0.000 0.242 26 G C -2.319 172.280 174.900 -0.503 0.000 1.277 26 G CA -0.342 44.016 45.100 -1.237 0.000 0.910 26 G HN 0.435 nan 8.290 nan 0.000 0.576 27 P HA 0.503 nan 4.420 nan 0.000 0.268 27 P C -0.349 176.725 177.300 -0.377 0.000 1.205 27 P CA 0.054 62.982 63.100 -0.287 0.000 0.771 27 P CB 0.132 31.765 31.700 -0.110 0.000 0.858 28 F N 3.292 123.274 119.950 0.054 0.000 2.379 28 F HA 0.288 4.819 4.527 0.006 0.000 0.332 28 F C -0.499 175.317 175.800 0.027 0.000 1.096 28 F CA -1.642 56.406 58.000 0.081 0.000 1.105 28 F CB -0.103 38.997 39.000 0.167 0.000 1.189 28 F HN 0.326 nan 8.300 nan 0.000 0.515 29 P HA -0.109 nan 4.420 nan 0.000 0.217 29 P C -0.524 176.639 177.300 -0.228 0.000 1.151 29 P CA 1.396 64.434 63.100 -0.102 0.000 0.828 29 P CB 0.158 31.727 31.700 -0.218 0.000 0.788 30 Y N 0.054 120.456 120.300 0.170 0.000 2.420 30 Y HA 0.208 4.762 4.550 0.006 0.000 0.334 30 Y C 2.060 178.025 175.900 0.108 0.000 1.094 30 Y CA -0.450 57.719 58.100 0.115 0.000 1.126 30 Y CB 1.395 39.910 38.460 0.093 0.000 1.217 30 Y HN -0.160 nan 8.280 nan 0.000 0.462 31 S N 0.027 115.882 115.700 0.258 0.000 2.447 31 S HA -0.135 4.339 4.470 0.007 0.000 0.233 31 S C 1.179 175.854 174.600 0.125 0.000 1.006 31 S CA 0.885 59.182 58.200 0.162 0.000 0.957 31 S CB -0.020 63.255 63.200 0.125 0.000 0.773 31 S HN 0.708 nan 8.310 nan 0.000 0.507 32 Q N 1.342 121.223 119.800 0.134 0.000 2.444 32 Q HA 0.181 4.525 4.340 0.007 0.000 0.206 32 Q C -0.534 175.456 176.000 -0.016 0.000 0.948 32 Q CA 0.352 56.186 55.803 0.051 0.000 0.946 32 Q CB -0.320 28.438 28.738 0.034 0.000 1.027 32 Q HN 0.597 nan 8.270 nan 0.000 0.513 33 D N 0.246 120.649 120.400 0.006 0.000 2.425 33 D HA 0.215 4.859 4.640 0.007 0.000 0.247 33 D C 1.116 177.141 176.300 -0.458 0.000 1.147 33 D CA 0.985 54.864 54.000 -0.201 0.000 0.879 33 D CB 0.915 41.666 40.800 -0.081 0.000 1.179 33 D HN 0.324 nan 8.370 nan 0.000 0.456 34 G N 0.904 109.168 108.800 -0.895 0.000 2.175 34 G HA2 -0.243 3.721 3.960 0.007 0.000 0.244 34 G HA3 -0.243 3.721 3.960 0.007 0.000 0.244 34 G C 0.489 175.224 174.900 -0.275 0.000 0.982 34 G CA 0.241 44.892 45.100 -0.748 0.000 0.641 34 G HN 0.695 nan 8.290 nan 0.000 0.527 35 V N -0.879 118.918 119.914 -0.194 0.000 3.051 35 V HA 0.714 4.838 4.120 0.007 0.000 0.306 35 V C 1.306 177.393 176.094 -0.012 0.000 1.083 35 V CA -0.640 61.638 62.300 -0.036 0.000 1.104 35 V CB 1.542 33.351 31.823 -0.023 0.000 1.027 35 V HN 0.613 nan 8.190 nan 0.000 0.483 36 V N 3.946 123.832 119.914 -0.047 0.000 2.740 36 V HA 0.147 4.271 4.120 0.007 0.000 0.303 36 V C 0.097 176.079 176.094 -0.188 0.000 1.054 36 V CA 0.129 62.249 62.300 -0.299 0.000 1.106 36 V CB 0.671 32.206 31.823 -0.480 0.000 0.957 36 V HN 0.815 nan 8.190 nan 0.000 0.486 37 F N 3.988 123.740 119.950 -0.330 0.000 2.405 37 F HA 0.329 4.859 4.527 0.005 0.000 0.355 37 F C 1.168 176.803 175.800 -0.274 0.000 1.121 37 F CA -0.292 57.533 58.000 -0.291 0.000 1.112 37 F CB 1.301 40.140 39.000 -0.268 0.000 1.126 37 F HN 0.604 nan 8.300 nan 0.000 0.481 38 Q N 2.819 122.074 119.800 -0.909 0.000 2.378 38 Q HA -0.090 4.254 4.340 0.007 0.000 0.205 38 Q C 0.477 176.056 176.000 -0.702 0.000 0.954 38 Q CA 0.655 56.090 55.803 -0.614 0.000 0.901 38 Q CB -0.137 28.396 28.738 -0.342 0.000 0.981 38 Q HN 0.803 nan 8.270 nan 0.000 0.483 39 N N 1.077 118.911 118.700 -1.443 0.000 2.727 39 N HA -0.221 4.523 4.740 0.007 0.000 0.249 39 N C 0.537 175.792 175.510 -0.425 0.000 1.048 39 N CA 0.925 53.487 53.050 -0.813 0.000 0.714 39 N CB -0.530 37.740 38.487 -0.361 0.000 0.959 39 N HN 0.514 nan 8.380 nan 0.000 0.544 40 R N -0.999 119.228 120.500 -0.454 0.000 2.189 40 R HA -0.065 4.279 4.340 0.007 0.000 0.223 40 R C 0.647 176.867 176.300 -0.134 0.000 1.092 40 R CA 1.538 57.501 56.100 -0.229 0.000 0.989 40 R CB -0.114 30.071 30.300 -0.192 0.000 0.876 40 R HN 0.287 nan 8.270 nan 0.000 0.457 41 E N 0.764 120.901 120.200 -0.106 0.000 2.479 41 E HA 0.120 4.474 4.350 0.007 0.000 0.193 41 E C -0.102 176.481 176.600 -0.029 0.000 1.049 41 E CA 0.230 56.612 56.400 -0.030 0.000 0.870 41 E CB 0.665 30.383 29.700 0.031 0.000 0.944 41 E HN 0.214 nan 8.360 nan 0.000 0.492 42 S N -0.633 115.025 115.700 -0.070 0.000 3.587 42 S HA -0.185 4.289 4.470 0.007 0.000 0.337 42 S C 1.222 175.786 174.600 -0.060 0.000 1.119 42 S CA 0.574 58.732 58.200 -0.069 0.000 0.976 42 S CB -1.801 61.371 63.200 -0.047 0.000 0.922 42 S HN 0.227 nan 8.310 nan 0.000 0.503 43 V N -0.349 119.537 119.914 -0.047 0.000 2.453 43 V HA -0.001 4.122 4.120 0.007 0.000 0.247 43 V C 1.316 177.301 176.094 -0.181 0.000 1.048 43 V CA 1.504 63.787 62.300 -0.028 0.000 1.049 43 V CB -0.265 31.658 31.823 0.166 0.000 0.672 43 V HN 0.526 nan 8.190 nan 0.000 0.457 44 L N -0.351 120.653 121.223 -0.366 0.000 2.400 44 L HA 0.391 4.735 4.340 0.007 0.000 0.264 44 L C -2.301 174.451 176.870 -0.197 0.000 1.061 44 L CA -1.989 52.564 54.840 -0.479 0.000 0.799 44 L CB 0.320 41.814 42.059 -0.942 0.000 1.240 44 L HN -0.015 nan 8.230 nan 0.000 0.461 45 P HA -0.005 nan 4.420 nan 0.000 0.266 45 P C -0.758 176.546 177.300 0.006 0.000 1.195 45 P CA 0.083 63.170 63.100 -0.023 0.000 0.768 45 P CB 0.324 32.027 31.700 0.006 0.000 0.838 46 T N 4.596 119.128 114.554 -0.037 0.000 2.888 46 T HA 0.175 4.529 4.350 0.007 0.000 0.301 46 T C 0.097 174.726 174.700 -0.118 0.000 1.001 46 T CA 0.037 62.111 62.100 -0.043 0.000 1.147 46 T CB -0.022 68.818 68.868 -0.047 0.000 0.931 46 T HN 0.338 nan 8.240 nan 0.000 0.541 47 Q N 1.083 120.803 119.800 -0.134 0.000 2.626 47 Q HA 0.406 4.750 4.340 0.007 0.000 0.300 47 Q C -0.531 175.391 176.000 -0.130 0.000 0.988 47 Q CA -0.796 54.827 55.803 -0.300 0.000 0.761 47 Q CB 1.903 30.141 28.738 -0.834 0.000 1.494 47 Q HN 0.569 nan 8.270 nan 0.000 0.439 48 S N 0.515 116.156 115.700 -0.098 0.000 2.579 48 S HA 0.088 4.562 4.470 0.007 0.000 0.275 48 S C -0.422 174.212 174.600 0.057 0.000 1.345 48 S CA -0.239 57.969 58.200 0.013 0.000 1.031 48 S CB -0.047 63.177 63.200 0.040 0.000 0.892 48 S HN 0.434 nan 8.310 nan 0.000 0.529 49 Y N 1.554 121.840 120.300 -0.024 0.000 2.717 49 Y HA 0.304 4.856 4.550 0.004 0.000 0.330 49 Y C 1.312 177.204 175.900 -0.013 0.000 1.217 49 Y CA 1.468 59.552 58.100 -0.026 0.000 1.506 49 Y CB -0.167 38.269 38.460 -0.039 0.000 1.268 49 Y HN 0.871 nan 8.280 nan 0.000 0.561 50 G N 3.772 112.231 108.800 -0.569 0.000 2.213 50 G HA2 -0.384 3.580 3.960 0.007 0.000 0.226 50 G HA3 -0.384 3.580 3.960 0.007 0.000 0.226 50 G C 0.704 175.465 174.900 -0.232 0.000 0.992 50 G CA 0.335 45.213 45.100 -0.371 0.000 0.632 50 G HN 0.767 nan 8.290 nan 0.000 0.511 51 Y N 0.660 120.769 120.300 -0.317 0.000 2.242 51 Y HA 0.365 4.916 4.550 0.001 0.000 0.291 51 Y C 0.962 176.645 175.900 -0.362 0.000 1.137 51 Y CA 1.284 59.178 58.100 -0.344 0.000 1.181 51 Y CB 0.109 38.234 38.460 -0.558 0.000 0.989 51 Y HN 0.287 nan 8.280 nan 0.000 0.527 52 Y N 0.367 120.635 120.300 -0.054 0.000 2.387 52 Y HA 0.430 4.987 4.550 0.012 0.000 0.336 52 Y C -0.219 175.436 175.900 -0.409 0.000 1.067 52 Y CA -1.281 56.792 58.100 -0.045 0.000 1.114 52 Y CB 0.879 39.436 38.460 0.162 0.000 1.208 52 Y HN -0.068 nan 8.280 nan 0.000 0.458 53 H N 0.995 120.196 119.070 0.218 0.000 2.747 53 H HA 0.402 4.961 4.556 0.005 0.000 0.371 53 H C -1.077 174.227 175.328 -0.040 0.000 1.161 53 H CA -1.024 55.040 56.048 0.026 0.000 1.167 53 H CB 2.502 32.239 29.762 -0.042 0.000 1.732 53 H HN 0.732 nan 8.280 nan 0.000 0.544 54 E N 1.244 121.339 120.200 -0.176 0.000 2.277 54 E HA 0.568 4.922 4.350 0.007 0.000 0.266 54 E C -1.533 174.711 176.600 -0.593 0.000 0.901 54 E CA -0.864 55.440 56.400 -0.160 0.000 0.782 54 E CB 2.169 31.886 29.700 0.029 0.000 1.228 54 E HN 0.373 nan 8.360 nan 0.000 0.424 55 Y N -0.062 120.267 120.300 0.048 0.000 2.492 55 Y HA 0.310 4.863 4.550 0.005 0.000 0.346 55 Y C -0.171 175.768 175.900 0.065 0.000 0.997 55 Y CA -1.128 56.979 58.100 0.012 0.000 1.025 55 Y CB 2.521 40.987 38.460 0.011 0.000 1.263 55 Y HN 0.448 nan 8.280 nan 0.000 0.454 56 T N 2.492 117.181 114.554 0.225 0.000 2.901 56 T HA 0.326 4.680 4.350 0.007 0.000 0.301 56 T C -0.366 174.460 174.700 0.210 0.000 1.012 56 T CA -0.314 61.886 62.100 0.166 0.000 1.135 56 T CB 0.484 69.469 68.868 0.195 0.000 0.936 56 T HN 0.321 nan 8.240 nan 0.000 0.539 57 V N 5.062 125.063 119.914 0.145 0.000 2.328 57 V HA 0.307 4.431 4.120 0.007 0.000 0.278 57 V C 0.481 176.659 176.094 0.139 0.000 1.021 57 V CA -0.736 61.665 62.300 0.168 0.000 0.838 57 V CB 0.775 32.719 31.823 0.203 0.000 0.999 57 V HN 0.782 nan 8.190 nan 0.000 0.447 58 I N 4.088 124.757 120.570 0.165 0.000 2.710 58 I HA 0.053 4.227 4.170 0.007 0.000 0.286 58 I C 0.688 176.869 176.117 0.106 0.000 1.181 58 I CA 0.804 62.197 61.300 0.155 0.000 1.430 58 I CB 0.765 38.867 38.000 0.170 0.000 1.367 58 I HN 0.519 nan 8.210 nan 0.000 0.577 59 T N 7.545 122.149 114.554 0.082 0.000 2.853 59 T HA 0.307 4.661 4.350 0.007 0.000 0.317 59 T C -2.297 172.436 174.700 0.054 0.000 1.059 59 T CA -1.263 60.872 62.100 0.057 0.000 0.954 59 T CB 0.766 69.652 68.868 0.031 0.000 0.994 59 T HN 0.305 nan 8.240 nan 0.000 0.479 60 P HA 0.270 nan 4.420 nan 0.000 0.265 60 P C 1.151 178.471 177.300 0.033 0.000 1.193 60 P CA 0.636 63.761 63.100 0.043 0.000 0.765 60 P CB 0.440 32.161 31.700 0.035 0.000 0.823 61 G N 1.254 110.072 108.800 0.031 0.000 2.253 61 G HA2 -0.192 3.772 3.960 0.007 0.000 0.251 61 G HA3 -0.192 3.772 3.960 0.007 0.000 0.251 61 G C 0.439 175.352 174.900 0.021 0.000 0.998 61 G CA 0.091 45.205 45.100 0.023 0.000 0.621 61 G HN 0.886 nan 8.290 nan 0.000 0.524 62 A N 0.336 123.170 122.820 0.024 0.000 2.351 62 A HA 0.697 5.021 4.320 0.007 0.000 0.257 62 A C 1.351 178.948 177.584 0.023 0.000 1.087 62 A CA 0.770 52.816 52.037 0.014 0.000 0.798 62 A CB 0.282 19.287 19.000 0.007 0.000 1.033 62 A HN 1.097 nan 8.150 nan 0.000 0.488 63 R N 0.347 120.854 120.500 0.011 0.000 2.300 63 R HA 0.095 4.439 4.340 0.007 0.000 0.199 63 R C 0.494 176.806 176.300 0.019 0.000 0.920 63 R CA 0.989 57.100 56.100 0.019 0.000 1.046 63 R CB -0.400 29.906 30.300 0.011 0.000 0.984 63 R HN 0.701 nan 8.270 nan 0.000 0.493 64 T N -3.102 111.450 114.554 -0.003 0.000 2.724 64 T HA 0.353 4.707 4.350 0.007 0.000 0.274 64 T C 0.695 175.356 174.700 -0.065 0.000 0.984 64 T CA -1.075 61.005 62.100 -0.033 0.000 1.024 64 T CB 1.810 70.638 68.868 -0.066 0.000 1.320 64 T HN 0.001 nan 8.240 nan 0.000 0.555 65 R N 0.024 120.416 120.500 -0.180 0.000 2.285 65 R HA 0.283 4.627 4.340 0.007 0.000 0.213 65 R C 1.565 177.773 176.300 -0.153 0.000 1.068 65 R CA 0.900 56.825 56.100 -0.292 0.000 1.004 65 R CB -1.049 28.966 30.300 -0.475 0.000 0.873 65 R HN 1.016 nan 8.270 nan 0.000 0.467 66 G N -0.180 108.546 108.800 -0.124 0.000 2.601 66 G HA2 -0.368 3.596 3.960 0.007 0.000 0.252 66 G HA3 -0.368 3.596 3.960 0.007 0.000 0.252 66 G C 0.443 175.264 174.900 -0.131 0.000 1.294 66 G CA 0.279 45.315 45.100 -0.106 0.000 0.912 66 G HN 0.324 nan 8.290 nan 0.000 0.574 67 T N -2.343 112.142 114.554 -0.115 0.000 3.084 67 T HA 0.459 4.813 4.350 0.007 0.000 0.270 67 T C 0.784 175.364 174.700 -0.201 0.000 1.008 67 T CA 0.420 62.442 62.100 -0.130 0.000 0.900 67 T CB 0.172 68.963 68.868 -0.129 0.000 1.084 67 T HN 0.713 nan 8.240 nan 0.000 0.538 68 R N 1.618 122.019 120.500 -0.165 0.000 2.312 68 R HA 0.729 5.073 4.340 0.007 0.000 0.311 68 R C -0.265 175.917 176.300 -0.197 0.000 1.004 68 R CA -0.754 55.206 56.100 -0.233 0.000 0.902 68 R CB 0.898 31.169 30.300 -0.049 0.000 1.073 68 R HN 0.122 nan 8.270 nan 0.000 0.457 69 R N 2.374 122.681 120.500 -0.323 0.000 2.739 69 R HA 0.470 4.814 4.340 0.007 0.000 0.271 69 R C -0.795 175.478 176.300 -0.046 0.000 1.010 69 R CA -0.870 55.159 56.100 -0.118 0.000 0.897 69 R CB 1.684 31.909 30.300 -0.125 0.000 1.236 69 R HN 0.513 nan 8.270 nan 0.000 0.466 70 I N 2.485 123.144 120.570 0.149 0.000 2.404 70 I HA 0.361 4.535 4.170 0.007 0.000 0.293 70 I C -0.328 175.958 176.117 0.283 0.000 0.992 70 I CA -0.930 60.511 61.300 0.235 0.000 1.149 70 I CB 1.562 39.714 38.000 0.254 0.000 1.315 70 I HN 0.223 nan 8.210 nan 0.000 0.446 71 I N 5.876 126.607 120.570 0.269 0.000 2.404 71 I HA 0.293 4.466 4.170 0.007 0.000 0.293 71 I C 0.155 176.487 176.117 0.358 0.000 0.992 71 I CA -0.741 60.699 61.300 0.234 0.000 1.149 71 I CB 1.288 39.267 38.000 -0.035 0.000 1.315 71 I HN 0.622 nan 8.210 nan 0.000 0.446 72 C N 3.458 122.995 119.300 0.395 0.000 2.399 72 C HA 1.007 5.470 4.460 0.007 0.000 0.348 72 C C 0.497 175.724 174.990 0.394 0.000 1.183 72 C CA -0.465 58.745 59.018 0.322 0.000 2.023 72 C CB 0.887 28.782 27.740 0.259 0.000 2.361 72 C HN 0.886 nan 8.230 nan 0.000 0.521 73 G N 0.084 109.036 108.800 0.254 0.000 2.735 73 G HA2 0.546 4.510 3.960 0.007 0.000 0.301 73 G HA3 0.546 4.510 3.960 0.007 0.000 0.301 73 G C 0.005 174.698 174.900 -0.346 0.000 1.279 73 G CA -0.438 44.659 45.100 -0.005 0.000 1.019 73 G HN 0.845 nan 8.290 nan 0.000 0.497 74 E N -0.470 119.157 120.200 -0.955 0.000 2.371 74 E HA 0.152 4.506 4.350 0.007 0.000 0.194 74 E C 1.471 177.958 176.600 -0.188 0.000 1.012 74 E CA 0.220 56.308 56.400 -0.519 0.000 0.860 74 E CB 0.327 29.654 29.700 -0.623 0.000 0.811 74 E HN 0.472 nan 8.360 nan 0.000 0.502 75 A N 1.742 124.524 122.820 -0.062 0.000 2.346 75 A HA 0.175 4.499 4.320 0.007 0.000 0.252 75 A C 0.559 178.136 177.584 -0.011 0.000 1.089 75 A CA -0.404 51.644 52.037 0.019 0.000 0.797 75 A CB 0.123 19.181 19.000 0.096 0.000 1.047 75 A HN 0.148 nan 8.150 nan 0.000 0.494 76 T N 0.193 114.745 114.554 -0.005 0.000 2.853 76 T HA 0.327 4.681 4.350 0.007 0.000 0.298 76 T C 0.283 174.969 174.700 -0.023 0.000 0.978 76 T CA 0.306 62.397 62.100 -0.015 0.000 1.152 76 T CB 0.571 69.433 68.868 -0.009 0.000 0.914 76 T HN 0.771 nan 8.240 nan 0.000 0.539 77 Q N -0.933 118.847 119.800 -0.034 0.000 2.452 77 Q HA -0.218 4.126 4.340 0.007 0.000 0.248 77 Q C 0.013 175.962 176.000 -0.085 0.000 0.874 77 Q CA 1.266 57.040 55.803 -0.048 0.000 1.208 77 Q CB -1.363 27.353 28.738 -0.037 0.000 1.569 77 Q HN 0.994 nan 8.270 nan 0.000 0.579 78 E N 1.638 121.789 120.200 -0.081 0.000 1.814 78 E HA 0.074 4.428 4.350 0.007 0.000 0.264 78 E C -0.804 175.659 176.600 -0.229 0.000 1.179 78 E CA 0.029 56.335 56.400 -0.157 0.000 0.972 78 E CB 0.359 30.058 29.700 -0.003 0.000 1.077 78 E HN 0.059 nan 8.360 nan 0.000 0.417 79 D N 3.751 123.949 120.400 -0.336 0.000 2.757 79 D HA 0.183 4.827 4.640 0.007 0.000 0.249 79 D C -1.023 175.094 176.300 -0.305 0.000 1.168 79 D CA -0.402 53.480 54.000 -0.196 0.000 0.870 79 D CB 1.194 41.962 40.800 -0.054 0.000 1.411 79 D HN 0.332 nan 8.370 nan 0.000 0.525 80 Y N 0.757 121.147 120.300 0.150 0.000 2.409 80 Y HA 0.367 4.920 4.550 0.005 0.000 0.339 80 Y C -0.325 175.731 175.900 0.260 0.000 1.033 80 Y CA -1.100 57.115 58.100 0.193 0.000 1.094 80 Y CB 1.527 40.075 38.460 0.146 0.000 1.210 80 Y HN 0.329 nan 8.280 nan 0.000 0.456 81 Y N 1.182 121.655 120.300 0.288 0.000 2.409 81 Y HA 0.623 5.176 4.550 0.006 0.000 0.339 81 Y C -0.520 175.436 175.900 0.095 0.000 1.033 81 Y CA -0.730 57.464 58.100 0.156 0.000 1.094 81 Y CB 1.950 40.460 38.460 0.083 0.000 1.210 81 Y HN 0.635 nan 8.280 nan 0.000 0.456 82 T N 3.335 117.409 114.554 -0.799 0.000 2.921 82 T HA 0.491 4.845 4.350 0.007 0.000 0.297 82 T C 0.229 174.271 174.700 -1.096 0.000 1.013 82 T CA -0.084 61.510 62.100 -0.842 0.000 0.990 82 T CB 0.788 69.064 68.868 -0.986 0.000 1.023 82 T HN 0.911 nan 8.240 nan 0.000 0.447 83 G N 2.065 110.469 108.800 -0.660 0.000 3.192 83 G HA2 0.226 4.190 3.960 0.007 0.000 0.239 83 G HA3 0.226 4.190 3.960 0.007 0.000 0.239 83 G C 0.123 174.873 174.900 -0.250 0.000 1.084 83 G CA -0.171 44.704 45.100 -0.374 0.000 0.784 83 G HN 0.770 nan 8.290 nan 0.000 0.540 84 D N -1.974 118.239 120.400 -0.312 0.000 2.819 84 D HA 0.089 4.732 4.640 0.007 0.000 0.326 84 D C 0.455 176.620 176.300 -0.225 0.000 1.408 84 D CA -1.095 52.779 54.000 -0.209 0.000 0.811 84 D CB -1.236 39.472 40.800 -0.153 0.000 1.148 84 D HN 0.242 nan 8.370 nan 0.000 0.457 85 H N 1.182 119.948 119.070 -0.507 0.000 2.677 85 H HA -0.291 4.269 4.556 0.007 0.000 0.321 85 H C -0.582 174.403 175.328 -0.571 0.000 1.171 85 H CA 1.143 56.783 56.048 -0.679 0.000 1.139 85 H CB -1.187 28.357 29.762 -0.364 0.000 1.515 85 H HN 0.408 nan 8.280 nan 0.000 0.423 86 Y N -4.230 115.746 120.300 -0.539 0.000 4.879 86 Y HA -0.344 4.210 4.550 0.008 0.000 0.247 86 Y C 1.619 177.297 175.900 -0.369 0.000 0.985 86 Y CA 1.103 58.849 58.100 -0.589 0.000 2.000 86 Y CB -2.131 36.240 38.460 -0.148 0.000 1.519 86 Y HN 0.455 nan 8.280 nan 0.000 0.613 87 A N -0.158 122.527 122.820 -0.224 0.000 1.898 87 A HA 0.222 4.546 4.320 0.007 0.000 0.214 87 A C 1.438 178.952 177.584 -0.117 0.000 1.183 87 A CA 1.866 53.848 52.037 -0.093 0.000 0.622 87 A CB -0.165 18.791 19.000 -0.074 0.000 0.824 87 A HN 0.758 nan 8.150 nan 0.000 0.444 88 T N -4.018 110.366 114.554 -0.283 0.000 2.906 88 T HA 0.698 5.052 4.350 0.007 0.000 0.295 88 T C -0.937 173.516 174.700 -0.412 0.000 1.061 88 T CA -0.715 61.280 62.100 -0.175 0.000 1.000 88 T CB 1.510 70.341 68.868 -0.062 0.000 1.103 88 T HN 0.094 nan 8.240 nan 0.000 0.486 89 F N 0.169 120.113 119.950 -0.010 0.000 2.599 89 F HA 0.732 5.265 4.527 0.009 0.000 0.311 89 F C 0.104 175.967 175.800 0.105 0.000 1.076 89 F CA -0.756 57.254 58.000 0.016 0.000 0.937 89 F CB 2.869 41.827 39.000 -0.069 0.000 1.282 89 F HN 0.719 nan 8.300 nan 0.000 0.460 90 S N 1.916 117.854 115.700 0.397 0.000 2.536 90 S HA 0.592 5.066 4.470 0.007 0.000 0.287 90 S C -1.433 173.391 174.600 0.372 0.000 1.101 90 S CA -0.621 57.770 58.200 0.317 0.000 0.950 90 S CB 2.132 65.471 63.200 0.231 0.000 1.056 90 S HN 0.552 nan 8.310 nan 0.000 0.481 91 L N 3.282 124.674 121.223 0.282 0.000 2.367 91 L HA 0.492 4.836 4.340 0.007 0.000 0.275 91 L C -0.802 176.104 176.870 0.060 0.000 1.129 91 L CA 0.067 54.978 54.840 0.118 0.000 0.839 91 L CB 0.018 42.119 42.059 0.070 0.000 1.133 91 L HN 0.602 nan 8.230 nan 0.000 0.453 92 I N 4.512 125.086 120.570 0.006 0.000 2.441 92 I HA 0.143 4.317 4.170 0.007 0.000 0.287 92 I C -0.162 175.944 176.117 -0.018 0.000 1.049 92 I CA -0.189 61.116 61.300 0.008 0.000 1.381 92 I CB 0.817 38.825 38.000 0.012 0.000 1.409 92 I HN 0.584 nan 8.210 nan 0.000 0.523 93 D N 6.357 126.751 120.400 -0.010 0.000 2.396 93 D HA 0.130 4.774 4.640 0.007 0.000 0.225 93 D C 0.444 176.733 176.300 -0.019 0.000 1.121 93 D CA -0.202 53.790 54.000 -0.013 0.000 0.853 93 D CB 1.149 41.946 40.800 -0.005 0.000 1.043 93 D HN 0.484 nan 8.370 nan 0.000 0.500 94 Q N 1.456 121.243 119.800 -0.021 0.000 2.482 94 Q HA -0.014 4.330 4.340 0.007 0.000 0.209 94 Q C 1.352 177.341 176.000 -0.018 0.000 0.961 94 Q CA 0.624 56.415 55.803 -0.021 0.000 0.945 94 Q CB 0.297 29.022 28.738 -0.022 0.000 1.012 94 Q HN 0.541 nan 8.270 nan 0.000 0.515 95 T N -3.204 111.341 114.554 -0.015 0.000 3.086 95 T HA 0.130 4.484 4.350 0.007 0.000 0.250 95 T C 0.796 175.489 174.700 -0.012 0.000 1.074 95 T CA -0.189 61.904 62.100 -0.013 0.000 0.988 95 T CB -0.313 68.549 68.868 -0.010 0.000 0.988 95 T HN 0.358 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.015 0.000 2.653 96 c HA 0.000 4.574 4.570 0.007 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568