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 3iz6_1_U DATA FIRST_RESID 5 DATA SEQUENCE KTAPAVTLRT RKFMTNRLLS RKQFVLEVLH PGRANVSKAD LKEKLAKLYE DATA SEQUENCE VKDSNCIFVF KFRTHFGGGK STGFGLIYDN LDAAKKYEPK YRLIRNGL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.531 176.600 -0.115 0.000 0.988 5 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 5 K CB 0.000 32.517 32.500 0.029 0.000 1.064 6 T N 1.682 116.194 114.554 -0.069 0.000 2.806 6 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 6 T C -0.765 173.896 174.700 -0.065 0.000 0.966 6 T CA -0.196 61.870 62.100 -0.056 0.000 1.060 6 T CB 0.754 69.609 68.868 -0.023 0.000 0.927 6 T HN 0.271 nan 8.240 nan 0.000 0.485 7 A N 6.382 129.163 122.820 -0.066 0.000 2.305 7 A HA 0.766 5.086 4.320 -0.000 0.000 0.322 7 A C -2.115 175.445 177.584 -0.039 0.000 1.187 7 A CA -1.234 50.764 52.037 -0.065 0.000 0.825 7 A CB 0.668 19.624 19.000 -0.073 0.000 1.164 7 A HN 0.727 nan 8.150 nan 0.000 0.498 8 P HA 0.600 nan 4.420 nan 0.000 0.229 8 P C -0.435 176.830 177.300 -0.059 0.000 1.166 8 P CA 0.679 63.759 63.100 -0.033 0.000 0.761 8 P CB 0.670 32.363 31.700 -0.012 0.000 1.485 9 A N -0.579 122.188 122.820 -0.088 0.000 2.381 9 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 9 A C -1.265 176.135 177.584 -0.306 0.000 1.049 9 A CA -0.599 51.323 52.037 -0.192 0.000 0.715 9 A CB 1.317 20.189 19.000 -0.214 0.000 1.222 9 A HN 0.106 nan 8.150 nan 0.000 0.428 10 V N 0.692 120.503 119.914 -0.171 0.000 3.178 10 V HA 0.926 5.046 4.120 -0.000 0.000 0.302 10 V C -0.641 175.432 176.094 -0.035 0.000 1.262 10 V CA 0.212 62.467 62.300 -0.076 0.000 1.030 10 V CB 2.640 34.440 31.823 -0.039 0.000 1.074 10 V HN 1.424 nan 8.190 nan 0.000 0.438 11 T N 2.662 117.224 114.554 0.014 0.000 3.003 11 T HA 0.449 4.799 4.350 -0.000 0.000 0.354 11 T C -1.579 173.154 174.700 0.054 0.000 1.651 11 T CA -0.582 61.539 62.100 0.036 0.000 1.103 11 T CB 0.837 69.721 68.868 0.027 0.000 1.450 11 T HN 0.561 nan 8.240 nan 0.000 0.484 12 L N 3.410 124.674 121.223 0.069 0.000 2.640 12 L HA 0.163 4.503 4.340 -0.000 0.000 0.300 12 L C 0.844 177.747 176.870 0.055 0.000 1.259 12 L CA 1.106 55.990 54.840 0.074 0.000 0.879 12 L CB -0.131 41.998 42.059 0.118 0.000 1.125 12 L HN 0.490 nan 8.230 nan 0.000 0.507 13 R N 0.897 121.415 120.500 0.029 0.000 2.371 13 R HA 0.359 4.699 4.340 -0.000 0.000 0.312 13 R C -0.399 175.892 176.300 -0.015 0.000 0.980 13 R CA -0.574 55.540 56.100 0.023 0.000 0.867 13 R CB 1.043 31.354 30.300 0.018 0.000 1.163 13 R HN 0.692 nan 8.270 nan 0.000 0.492 14 T N -0.158 114.417 114.554 0.035 0.000 2.769 14 T HA 0.138 4.488 4.350 -0.000 0.000 0.293 14 T C 0.954 175.685 174.700 0.052 0.000 0.931 14 T CA -0.480 61.632 62.100 0.020 0.000 1.139 14 T CB 1.392 70.432 68.868 0.287 0.000 0.881 14 T HN 0.549 nan 8.240 nan 0.000 0.532 15 R N 2.381 122.832 120.500 -0.081 0.000 2.066 15 R HA 0.241 4.581 4.340 -0.000 0.000 0.224 15 R C 0.556 176.909 176.300 0.088 0.000 1.122 15 R CA 0.836 56.925 56.100 -0.018 0.000 0.974 15 R CB 0.219 30.461 30.300 -0.096 0.000 0.871 15 R HN 0.650 nan 8.270 nan 0.000 0.435 16 K N -1.821 118.668 120.400 0.148 0.000 2.658 16 K HA 0.272 4.592 4.320 -0.000 0.000 0.293 16 K C -1.699 175.149 176.600 0.414 0.000 1.026 16 K CA -0.700 55.762 56.287 0.292 0.000 0.871 16 K CB 1.529 34.159 32.500 0.216 0.000 1.524 16 K HN -0.195 nan 8.250 nan 0.000 0.400 17 F N 0.941 120.974 119.950 0.138 0.000 2.613 17 F HA 0.635 5.162 4.527 0.000 0.000 0.314 17 F C -0.419 175.484 175.800 0.172 0.000 1.075 17 F CA -0.740 57.347 58.000 0.145 0.000 0.945 17 F CB 1.918 41.020 39.000 0.171 0.000 1.310 17 F HN 0.370 nan 8.300 nan 0.000 0.467 18 M N 0.159 119.958 119.600 0.332 0.000 2.578 18 M HA 0.554 5.034 4.480 -0.000 0.000 0.276 18 M C -1.142 175.264 176.300 0.176 0.000 1.245 18 M CA -0.714 54.733 55.300 0.245 0.000 0.871 18 M CB 2.327 35.041 32.600 0.190 0.000 1.722 18 M HN 0.395 nan 8.290 nan 0.000 0.473 19 T N 1.049 115.650 114.554 0.078 0.000 2.856 19 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 19 T C -1.053 173.438 174.700 -0.349 0.000 1.008 19 T CA -0.508 61.526 62.100 -0.110 0.000 0.997 19 T CB 1.000 69.843 68.868 -0.041 0.000 0.992 19 T HN 0.605 nan 8.240 nan 0.000 0.454 20 N N 2.856 121.134 118.700 -0.703 0.000 2.500 20 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 20 N C 0.975 176.358 175.510 -0.212 0.000 1.022 20 N CA -0.531 52.234 53.050 -0.474 0.000 0.935 20 N CB 0.850 38.965 38.487 -0.620 0.000 1.147 20 N HN 0.324 nan 8.380 nan 0.000 0.512 21 R N 2.274 122.711 120.500 -0.104 0.000 2.293 21 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 21 R C 1.099 177.377 176.300 -0.037 0.000 1.091 21 R CA 0.545 56.611 56.100 -0.057 0.000 1.004 21 R CB -0.464 29.819 30.300 -0.028 0.000 0.865 21 R HN 0.669 nan 8.270 nan 0.000 0.469 22 L N -2.112 119.094 121.223 -0.028 0.000 2.672 22 L HA 0.304 4.644 4.340 -0.000 0.000 0.236 22 L C 0.459 177.318 176.870 -0.019 0.000 1.186 22 L CA 0.123 54.953 54.840 -0.017 0.000 0.977 22 L CB -0.126 41.930 42.059 -0.005 0.000 1.203 22 L HN -0.122 nan 8.230 nan 0.000 0.448 23 L N -1.244 119.960 121.223 -0.032 0.000 3.096 23 L HA 0.527 4.867 4.340 -0.000 0.000 0.232 23 L C -0.252 176.594 176.870 -0.041 0.000 1.743 23 L CA -0.660 54.159 54.840 -0.035 0.000 1.753 23 L CB 1.244 43.270 42.059 -0.056 0.000 1.881 23 L HN -0.078 nan 8.230 nan 0.000 0.538 24 S N 0.319 115.990 115.700 -0.050 0.000 2.828 24 S HA 0.354 4.824 4.470 -0.000 0.000 0.149 24 S C -1.553 173.014 174.600 -0.055 0.000 0.924 24 S CA -0.467 57.703 58.200 -0.050 0.000 1.044 24 S CB 0.050 63.225 63.200 -0.042 0.000 1.595 24 S HN 0.423 nan 8.310 nan 0.000 0.454 25 R N 2.901 123.357 120.500 -0.074 0.000 2.561 25 R HA 0.624 4.964 4.340 -0.000 0.000 0.297 25 R C -1.532 174.713 176.300 -0.093 0.000 0.969 25 R CA -0.623 55.419 56.100 -0.096 0.000 0.879 25 R CB 0.987 31.164 30.300 -0.205 0.000 1.178 25 R HN 0.565 nan 8.270 nan 0.000 0.445 26 K N 3.121 123.508 120.400 -0.021 0.000 2.565 26 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 26 K C -0.943 175.762 176.600 0.175 0.000 0.958 26 K CA -0.819 55.497 56.287 0.049 0.000 0.806 26 K CB 2.514 35.040 32.500 0.044 0.000 1.194 26 K HN 0.313 nan 8.250 nan 0.000 0.434 27 Q N 2.257 122.217 119.800 0.266 0.000 2.325 27 Q HA 0.364 4.704 4.340 -0.000 0.000 0.262 27 Q C -1.536 174.748 176.000 0.472 0.000 0.968 27 Q CA -0.759 55.244 55.803 0.334 0.000 0.877 27 Q CB 1.119 30.029 28.738 0.286 0.000 1.253 27 Q HN 0.550 nan 8.270 nan 0.000 0.448 28 F N 3.847 123.937 119.950 0.232 0.000 2.415 28 F HA 0.615 5.142 4.527 -0.000 0.000 0.348 28 F C -1.367 174.346 175.800 -0.145 0.000 1.119 28 F CA -1.225 56.740 58.000 -0.059 0.000 1.069 28 F CB 0.752 39.804 39.000 0.088 0.000 1.124 28 F HN 0.246 nan 8.300 nan 0.000 0.472 29 V N 7.724 126.917 119.914 -1.202 0.000 2.495 29 V HA 0.684 4.804 4.120 -0.000 0.000 0.298 29 V C -0.403 174.762 176.094 -1.548 0.000 1.031 29 V CA -0.638 60.403 62.300 -2.099 0.000 0.871 29 V CB 1.472 32.533 31.823 -1.270 0.000 0.988 29 V HN 0.869 nan 8.190 nan 0.000 0.432 30 L N 2.035 122.325 121.223 -1.555 0.000 2.600 30 L HA 0.832 5.172 4.340 -0.000 0.000 0.257 30 L C -0.980 175.764 176.870 -0.210 0.000 1.048 30 L CA -0.795 53.738 54.840 -0.511 0.000 0.869 30 L CB 2.392 44.358 42.059 -0.155 0.000 1.482 30 L HN 0.510 nan 8.230 nan 0.000 0.408 31 E N 0.501 120.677 120.200 -0.040 0.000 2.199 31 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 31 E C -1.437 175.210 176.600 0.079 0.000 0.899 31 E CA -1.024 55.421 56.400 0.075 0.000 0.772 31 E CB 3.238 32.970 29.700 0.053 0.000 1.155 31 E HN 0.433 nan 8.360 nan 0.000 0.408 32 V N 4.158 124.139 119.914 0.111 0.000 2.532 32 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 32 V C -0.932 175.197 176.094 0.058 0.000 1.041 32 V CA -0.397 61.959 62.300 0.093 0.000 0.926 32 V CB 1.309 33.206 31.823 0.124 0.000 0.992 32 V HN 0.448 nan 8.190 nan 0.000 0.457 33 L N 4.245 125.500 121.223 0.053 0.000 2.720 33 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 33 L C 0.221 177.155 176.870 0.106 0.000 1.046 33 L CA -0.210 54.669 54.840 0.066 0.000 0.886 33 L CB 1.556 43.650 42.059 0.057 0.000 1.493 33 L HN 0.916 nan 8.230 nan 0.000 0.407 34 H N -1.722 117.347 119.070 -0.001 0.000 4.583 34 H HA -0.112 4.444 4.556 -0.000 0.000 0.098 34 H C -1.925 173.399 175.328 -0.006 0.000 0.622 34 H CA 0.622 56.664 56.048 -0.009 0.000 0.977 34 H CB -0.818 28.936 29.762 -0.014 0.000 0.410 34 H HN 0.543 nan 8.280 nan 0.000 0.793 35 P HA -0.156 nan 4.420 nan 0.000 0.290 35 P C 0.744 177.945 177.300 -0.166 0.000 1.863 35 P CA 2.434 65.499 63.100 -0.058 0.000 1.606 35 P CB -0.179 31.518 31.700 -0.004 0.000 0.359 36 G N 1.069 109.797 108.800 -0.120 0.000 2.512 36 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 36 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 36 G C 0.854 175.653 174.900 -0.167 0.000 1.199 36 G CA 0.794 45.807 45.100 -0.145 0.000 0.941 36 G HN 0.797 nan 8.290 nan 0.000 0.569 37 R N 0.174 120.555 120.500 -0.199 0.000 2.513 37 R HA 0.269 4.609 4.340 -0.000 0.000 0.184 37 R C 1.550 177.747 176.300 -0.172 0.000 0.867 37 R CA 2.134 58.133 56.100 -0.168 0.000 0.885 37 R CB -0.766 29.455 30.300 -0.133 0.000 0.651 37 R HN 1.696 nan 8.270 nan 0.000 0.489 38 A N 1.096 123.796 122.820 -0.200 0.000 2.483 38 A HA 0.459 4.779 4.320 -0.000 0.000 0.308 38 A C -1.258 176.458 177.584 0.220 0.000 1.291 38 A CA -0.721 51.322 52.037 0.010 0.000 0.774 38 A CB 0.149 19.183 19.000 0.057 0.000 1.134 38 A HN 0.575 nan 8.150 nan 0.000 0.471 39 N N 0.587 119.367 118.700 0.133 0.000 4.213 39 N HA -0.117 4.622 4.740 -0.000 0.000 0.305 39 N C -0.276 175.257 175.510 0.038 0.000 2.217 39 N CA 0.358 53.450 53.050 0.070 0.000 2.753 39 N CB -0.911 37.598 38.487 0.037 0.000 0.355 39 N HN 1.027 nan 8.380 nan 0.000 0.547 40 V N 0.630 120.522 119.914 -0.038 0.000 3.202 40 V HA -0.218 3.902 4.120 -0.000 0.000 0.258 40 V C 1.177 177.170 176.094 -0.169 0.000 1.750 40 V CA 1.426 63.636 62.300 -0.151 0.000 1.639 40 V CB -0.595 31.089 31.823 -0.232 0.000 0.838 40 V HN 0.905 nan 8.190 nan 0.000 0.434 41 S N 3.244 118.837 115.700 -0.180 0.000 2.600 41 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 41 S C 0.243 174.787 174.600 -0.094 0.000 1.087 41 S CA -0.754 57.377 58.200 -0.115 0.000 0.965 41 S CB 2.479 65.638 63.200 -0.069 0.000 1.089 41 S HN 0.568 nan 8.310 nan 0.000 0.496 42 K N 0.959 121.329 120.400 -0.051 0.000 2.044 42 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 42 K C 2.291 178.893 176.600 0.004 0.000 1.049 42 K CA 1.265 57.546 56.287 -0.010 0.000 0.945 42 K CB -0.505 31.989 32.500 -0.010 0.000 0.724 42 K HN 0.688 nan 8.250 nan 0.000 0.440 43 A N 1.730 124.544 122.820 -0.010 0.000 1.874 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 43 A C 1.418 179.008 177.584 0.012 0.000 1.189 43 A CA 1.776 53.812 52.037 -0.002 0.000 0.615 43 A CB -0.462 18.529 19.000 -0.015 0.000 0.830 43 A HN 0.207 nan 8.150 nan 0.000 0.443 44 D N -0.124 120.282 120.400 0.009 0.000 2.144 44 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 44 D C 1.701 178.039 176.300 0.063 0.000 0.978 44 D CA 0.898 54.914 54.000 0.028 0.000 0.833 44 D CB -0.376 40.435 40.800 0.018 0.000 0.961 44 D HN 0.309 nan 8.370 nan 0.000 0.470 45 L N 0.939 122.206 121.223 0.074 0.000 2.046 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 45 L C 1.933 178.873 176.870 0.118 0.000 1.077 45 L CA 1.804 56.719 54.840 0.125 0.000 0.747 45 L CB -0.460 41.681 42.059 0.137 0.000 0.896 45 L HN -0.111 nan 8.230 nan 0.000 0.432 46 K N -0.632 119.814 120.400 0.077 0.000 2.097 46 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 46 K C 1.922 178.552 176.600 0.050 0.000 1.050 46 K CA 1.613 57.937 56.287 0.062 0.000 0.938 46 K CB -0.070 32.454 32.500 0.041 0.000 0.718 46 K HN 0.485 nan 8.250 nan 0.000 0.442 47 E N 0.301 120.527 120.200 0.043 0.000 2.077 47 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 47 E C 1.966 178.582 176.600 0.026 0.000 0.989 47 E CA 1.165 57.582 56.400 0.029 0.000 0.800 47 E CB 0.009 29.724 29.700 0.024 0.000 0.746 47 E HN 0.095 nan 8.360 nan 0.000 0.452 48 K N 1.269 121.700 120.400 0.052 0.000 2.026 48 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 48 K C 2.068 178.662 176.600 -0.011 0.000 1.048 48 K CA 0.851 57.161 56.287 0.037 0.000 0.929 48 K CB -0.439 32.144 32.500 0.137 0.000 0.713 48 K HN 0.090 nan 8.250 nan 0.000 0.439 49 L N 0.204 121.458 121.223 0.052 0.000 2.042 49 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 49 L C 2.027 178.900 176.870 0.005 0.000 1.076 49 L CA 2.448 57.317 54.840 0.048 0.000 0.749 49 L CB -1.194 40.922 42.059 0.095 0.000 0.893 49 L HN 0.155 nan 8.230 nan 0.000 0.432 50 A N -1.060 121.764 122.820 0.007 0.000 1.930 50 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 50 A C 2.184 179.757 177.584 -0.019 0.000 1.176 50 A CA 1.134 53.170 52.037 -0.002 0.000 0.632 50 A CB -0.411 18.591 19.000 0.004 0.000 0.819 50 A HN 0.376 nan 8.150 nan 0.000 0.445 51 K N -0.578 119.805 120.400 -0.028 0.000 2.418 51 K HA 0.118 4.438 4.320 -0.000 0.000 0.195 51 K C 1.524 178.085 176.600 -0.065 0.000 1.035 51 K CA 0.188 56.451 56.287 -0.040 0.000 1.003 51 K CB -0.324 32.154 32.500 -0.037 0.000 0.793 51 K HN 0.400 nan 8.250 nan 0.000 0.494 52 L N 0.275 121.446 121.223 -0.088 0.000 2.263 52 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 52 L C 1.716 178.543 176.870 -0.073 0.000 1.111 52 L CA 1.932 56.700 54.840 -0.121 0.000 0.773 52 L CB -0.486 41.450 42.059 -0.205 0.000 0.906 52 L HN 0.264 nan 8.230 nan 0.000 0.439 53 Y N -2.921 117.349 120.300 -0.049 0.000 2.380 53 Y HA 0.630 5.180 4.550 -0.000 0.000 0.135 53 Y C 1.458 177.340 175.900 -0.031 0.000 1.656 53 Y CA 0.397 58.474 58.100 -0.038 0.000 1.574 53 Y CB -0.045 nan 38.460 nan 0.000 1.137 53 Y HN 0.150 nan 8.280 nan 0.000 0.310 54 E N -1.772 118.415 120.200 -0.023 0.000 3.623 54 E HA 0.420 4.770 4.350 -0.000 0.000 0.366 54 E C -0.014 176.577 176.600 -0.016 0.000 0.785 54 E CA 0.601 56.989 56.400 -0.019 0.000 1.325 54 E CB -2.363 nan 29.700 nan 0.000 1.617 54 E HN 2.502 nan 8.360 nan 0.000 0.373 55 V N -1.945 117.961 119.914 -0.013 0.000 3.211 55 V HA 1.001 5.121 4.120 -0.000 0.000 0.319 55 V C 1.065 177.156 176.094 -0.006 0.000 1.096 55 V CA 0.851 63.144 62.300 -0.012 0.000 1.029 55 V CB 1.264 nan 31.823 nan 0.000 1.137 55 V HN 1.215 nan 8.190 nan 0.000 0.453 56 K N 0.454 120.852 120.400 -0.003 0.000 3.334 56 K HA 0.610 4.930 4.320 -0.000 0.000 0.249 56 K C 0.896 177.501 176.600 0.009 0.000 1.231 56 K CA 1.013 57.301 56.287 0.002 0.000 1.266 56 K CB -0.867 nan 32.500 nan 0.000 2.012 56 K HN 1.793 nan 8.250 nan 0.000 0.440 57 D N -0.145 120.262 120.400 0.011 0.000 2.339 57 D HA 0.524 5.164 4.640 -0.000 0.000 0.241 57 D C 0.678 176.997 176.300 0.033 0.000 1.183 57 D CA 0.668 54.680 54.000 0.021 0.000 0.859 57 D CB -0.631 nan 40.800 nan 0.000 1.067 57 D HN 1.715 nan 8.370 nan 0.000 0.484 58 S N 0.392 116.117 115.700 0.042 0.000 3.635 58 S HA 0.127 4.597 4.470 -0.000 0.000 0.328 58 S C 1.496 176.139 174.600 0.070 0.000 1.135 58 S CA 1.708 59.947 58.200 0.065 0.000 0.942 58 S CB -2.479 nan 63.200 nan 0.000 0.930 58 S HN 2.708 nan 8.310 nan 0.000 0.512 59 N N -2.201 116.523 118.700 0.039 0.000 6.461 59 N HA 0.239 4.979 4.740 -0.000 0.000 0.395 59 N C 1.718 177.222 175.510 -0.010 0.000 0.932 59 N CA 2.274 55.336 53.050 0.020 0.000 1.356 59 N CB -1.604 nan 38.487 nan 0.000 0.799 59 N HN 2.348 nan 8.380 nan 0.000 0.402 60 C N -0.655 118.622 119.300 -0.039 0.000 3.038 60 C HA 0.866 5.326 4.460 -0.000 0.000 0.279 60 C C 1.843 176.755 174.990 -0.130 0.000 1.276 60 C CA 1.672 60.626 59.018 -0.107 0.000 1.697 60 C CB -1.293 nan 27.740 nan 0.000 2.032 60 C HN 2.116 nan 8.230 nan 0.000 0.636 61 I N -0.357 120.193 120.570 -0.033 0.000 2.581 61 I HA 0.670 4.840 4.170 -0.000 0.000 0.288 61 I C -0.415 175.759 176.117 0.095 0.000 1.047 61 I CA -0.589 60.720 61.300 0.014 0.000 1.374 61 I CB 0.011 nan 38.000 nan 0.000 1.423 61 I HN 0.394 nan 8.210 nan 0.000 0.549 62 F N 5.413 125.236 119.950 -0.212 0.000 2.460 62 F HA 0.532 5.059 4.527 0.000 0.000 0.341 62 F C 0.126 175.607 175.800 -0.533 0.000 1.130 62 F CA -1.218 56.504 58.000 -0.464 0.000 0.962 62 F CB 2.119 40.802 39.000 -0.528 0.000 1.171 62 F HN 0.644 nan 8.300 nan 0.000 0.436 63 V N 2.443 122.150 119.914 -0.345 0.000 2.432 63 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 63 V C -0.350 175.443 176.094 -0.501 0.000 1.043 63 V CA -0.148 61.950 62.300 -0.337 0.000 0.925 63 V CB 0.735 32.491 31.823 -0.111 0.000 0.985 63 V HN 0.888 nan 8.190 nan 0.000 0.466 64 F N 0.364 120.170 119.950 -0.240 0.000 2.959 64 F HA 0.453 4.980 4.527 -0.000 0.000 0.411 64 F C 0.925 176.534 175.800 -0.319 0.000 0.957 64 F CA -0.929 56.929 58.000 -0.236 0.000 0.967 64 F CB 0.114 39.019 39.000 -0.160 0.000 1.325 64 F HN 0.376 nan 8.300 nan 0.000 0.553 65 K N 2.801 123.146 120.400 -0.093 0.000 2.972 65 K HA 0.157 4.477 4.320 -0.000 0.000 0.257 65 K C -1.095 175.227 176.600 -0.463 0.000 1.118 65 K CA 0.218 56.359 56.287 -0.245 0.000 1.142 65 K CB -1.336 31.096 32.500 -0.112 0.000 1.252 65 K HN 0.276 nan 8.250 nan 0.000 0.266 66 F N 1.285 121.228 119.950 -0.013 0.000 2.404 66 F HA 0.237 4.764 4.527 0.000 0.000 0.359 66 F C 0.864 176.630 175.800 -0.057 0.000 1.134 66 F CA -0.545 57.431 58.000 -0.041 0.000 1.160 66 F CB 0.646 39.628 39.000 -0.029 0.000 1.186 66 F HN 0.051 nan 8.300 nan 0.000 0.526 67 R N 2.722 123.270 120.500 0.080 0.000 2.513 67 R HA 0.567 4.907 4.340 -0.000 0.000 0.301 67 R C -0.775 175.476 176.300 -0.082 0.000 0.968 67 R CA -0.265 55.836 56.100 0.002 0.000 0.872 67 R CB 1.961 32.252 30.300 -0.015 0.000 1.177 67 R HN 0.705 nan 8.270 nan 0.000 0.444 68 T N 1.026 115.488 114.554 -0.154 0.000 2.573 68 T HA 0.504 4.854 4.350 -0.000 0.000 0.259 68 T C -0.622 173.835 174.700 -0.404 0.000 0.886 68 T CA -0.293 61.674 62.100 -0.222 0.000 1.110 68 T CB 0.854 69.674 68.868 -0.081 0.000 1.421 68 T HN 0.795 nan 8.240 nan 0.000 0.523 69 H N -2.007 117.079 119.070 0.027 0.000 4.162 69 H HA 0.619 5.175 4.556 -0.000 0.000 0.374 69 H C -0.105 175.258 175.328 0.058 0.000 1.389 69 H CA -0.471 55.589 56.048 0.021 0.000 1.108 69 H CB 0.734 30.536 29.762 0.066 0.000 0.909 69 H HN 0.470 nan 8.280 nan 0.000 0.731 70 F N -0.909 119.152 119.950 0.185 0.000 1.881 70 F HA 0.193 4.720 4.527 0.000 0.000 0.233 70 F C 2.242 178.085 175.800 0.072 0.000 1.186 70 F CA 0.306 58.357 58.000 0.086 0.000 1.298 70 F CB -0.176 38.850 39.000 0.044 0.000 1.756 70 F HN 0.545 nan 8.300 nan 0.000 0.431 71 G N 0.433 109.423 108.800 0.316 0.000 2.935 71 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.222 71 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.222 71 G C 0.686 175.710 174.900 0.208 0.000 1.258 71 G CA 0.971 46.181 45.100 0.183 0.000 0.772 71 G HN 0.610 nan 8.290 nan 0.000 0.765 72 G N -2.961 106.006 108.800 0.278 0.000 3.015 72 G HA2 0.517 4.477 3.960 -0.000 0.000 0.281 72 G HA3 0.517 4.477 3.960 -0.000 0.000 0.281 72 G C 0.682 175.623 174.900 0.068 0.000 1.386 72 G CA 0.449 45.646 45.100 0.163 0.000 0.959 72 G HN 0.862 nan 8.290 nan 0.000 0.522 73 G N -1.065 107.754 108.800 0.032 0.000 2.603 73 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 73 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 73 G C 0.689 175.581 174.900 -0.013 0.000 1.140 73 G CA 0.095 45.200 45.100 0.007 0.000 0.800 73 G HN 0.397 nan 8.290 nan 0.000 0.533 74 K N 2.234 122.624 120.400 -0.016 0.000 2.292 74 K HA 0.306 4.626 4.320 -0.000 0.000 0.290 74 K C -0.284 176.257 176.600 -0.099 0.000 1.083 74 K CA -0.174 56.097 56.287 -0.026 0.000 0.918 74 K CB 0.860 33.358 32.500 -0.003 0.000 1.089 74 K HN 0.276 nan 8.250 nan 0.000 0.473 75 S N 1.089 116.748 115.700 -0.069 0.000 2.651 75 S HA 0.365 4.835 4.470 -0.000 0.000 0.291 75 S C 0.143 174.757 174.600 0.023 0.000 1.141 75 S CA -0.922 57.256 58.200 -0.037 0.000 1.027 75 S CB 1.758 64.972 63.200 0.023 0.000 1.043 75 S HN 0.552 nan 8.310 nan 0.000 0.530 76 T N -0.791 113.794 114.554 0.051 0.000 2.918 76 T HA 0.791 5.141 4.350 -0.000 0.000 0.286 76 T C 0.112 174.895 174.700 0.138 0.000 1.026 76 T CA -0.303 61.862 62.100 0.110 0.000 1.031 76 T CB 1.073 70.030 68.868 0.149 0.000 1.046 76 T HN 1.080 nan 8.240 nan 0.000 0.479 77 G N 1.250 110.189 108.800 0.232 0.000 2.766 77 G HA2 0.738 4.698 3.960 -0.000 0.000 0.288 77 G HA3 0.738 4.698 3.960 -0.000 0.000 0.288 77 G C -2.016 173.006 174.900 0.204 0.000 1.408 77 G CA -0.783 44.404 45.100 0.145 0.000 0.852 77 G HN 0.834 nan 8.290 nan 0.000 0.487 78 F N -0.845 118.981 119.950 -0.207 0.000 2.719 78 F HA 0.778 5.305 4.527 -0.000 0.000 0.309 78 F C -0.255 175.253 175.800 -0.487 0.000 1.138 78 F CA -0.542 57.172 58.000 -0.476 0.000 0.943 78 F CB 1.409 40.171 39.000 -0.397 0.000 1.304 78 F HN 1.149 nan 8.300 nan 0.000 0.445 79 G N 2.595 111.139 108.800 -0.428 0.000 2.975 79 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 79 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 79 G C -2.466 172.474 174.900 0.067 0.000 1.334 79 G CA -0.843 44.174 45.100 -0.137 0.000 0.843 79 G HN 0.565 nan 8.290 nan 0.000 0.548 80 L N -0.072 121.207 121.223 0.094 0.000 2.333 80 L HA 0.880 5.220 4.340 -0.000 0.000 0.269 80 L C 0.346 177.265 176.870 0.081 0.000 1.010 80 L CA -0.771 54.106 54.840 0.062 0.000 0.818 80 L CB 0.960 43.033 42.059 0.023 0.000 1.306 80 L HN 0.855 nan 8.230 nan 0.000 0.430 81 I N -0.114 120.492 120.570 0.061 0.000 2.686 81 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 81 I C -0.256 175.829 176.117 -0.054 0.000 1.114 81 I CA -0.826 60.475 61.300 0.002 0.000 1.038 81 I CB 1.167 nan 38.000 nan 0.000 1.238 81 I HN 0.612 nan 8.210 nan 0.000 0.420 82 Y N 2.181 122.426 120.300 -0.091 0.000 2.667 82 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 82 Y C 0.449 176.318 175.900 -0.053 0.000 1.303 82 Y CA 0.319 58.371 58.100 -0.081 0.000 1.769 82 Y CB -1.198 nan 38.460 nan 0.000 1.804 82 Y HN 1.403 nan 8.280 nan 0.000 0.451 83 D N 0.419 120.794 120.400 -0.042 0.000 2.231 83 D HA 0.631 5.271 4.640 -0.000 0.000 0.287 83 D C 0.465 176.748 176.300 -0.028 0.000 1.160 83 D CA 0.402 54.383 54.000 -0.031 0.000 1.089 83 D CB -0.191 nan 40.800 nan 0.000 1.158 83 D HN 1.461 nan 8.370 nan 0.000 0.494 84 N N -3.301 115.387 118.700 -0.020 0.000 2.446 84 N HA 0.655 5.395 4.740 -0.000 0.000 0.272 84 N C 0.863 176.344 175.510 -0.048 0.000 1.127 84 N CA 0.189 53.219 53.050 -0.034 0.000 0.896 84 N CB 0.897 nan 38.487 nan 0.000 1.658 84 N HN 1.415 nan 8.380 nan 0.000 0.483 85 L N -0.421 120.759 121.223 -0.072 0.000 2.068 85 L HA 0.122 4.462 4.340 -0.000 0.000 0.204 85 L C 2.048 178.831 176.870 -0.146 0.000 1.076 85 L CA 2.809 57.591 54.840 -0.096 0.000 0.753 85 L CB -1.203 nan 42.059 nan 0.000 0.910 85 L HN 0.838 nan 8.230 nan 0.000 0.439 86 D N 0.018 120.329 120.400 -0.148 0.000 2.149 86 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 86 D C 2.416 178.588 176.300 -0.213 0.000 0.990 86 D CA 1.640 55.525 54.000 -0.193 0.000 0.839 86 D CB -0.170 40.524 40.800 -0.176 0.000 0.948 86 D HN 0.621 nan 8.370 nan 0.000 0.460 87 A N 0.629 123.422 122.820 -0.045 0.000 1.933 87 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 87 A C 2.250 179.909 177.584 0.124 0.000 1.175 87 A CA 1.898 54.095 52.037 0.267 0.000 0.628 87 A CB -0.753 18.399 19.000 0.254 0.000 0.814 87 A HN 0.241 nan 8.150 nan 0.000 0.444 88 A N -0.227 122.541 122.820 -0.087 0.000 1.898 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 88 A C 2.133 179.498 177.584 -0.365 0.000 1.181 88 A CA 1.878 53.838 52.037 -0.129 0.000 0.620 88 A CB -0.426 18.510 19.000 -0.106 0.000 0.819 88 A HN 0.537 nan 8.150 nan 0.000 0.442 89 K N -0.392 119.644 120.400 -0.607 0.000 2.057 89 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 89 K C 2.096 178.200 176.600 -0.826 0.000 1.049 89 K CA 1.807 57.727 56.287 -0.612 0.000 0.931 89 K CB -0.128 32.105 32.500 -0.445 0.000 0.714 89 K HN 0.264 nan 8.250 nan 0.000 0.440 90 K N -0.576 118.906 120.400 -1.529 0.000 2.057 90 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 90 K C -0.048 176.515 176.600 -0.061 0.000 1.049 90 K CA 1.244 57.334 56.287 -0.329 0.000 0.931 90 K CB 0.010 32.700 32.500 0.317 0.000 0.714 90 K HN 0.088 nan 8.250 nan 0.000 0.440 91 Y N 1.216 121.439 120.300 -0.128 0.000 2.705 91 Y HA 0.285 4.835 4.550 -0.000 0.000 0.355 91 Y C -0.661 175.231 175.900 -0.013 0.000 1.039 91 Y CA -1.628 56.466 58.100 -0.010 0.000 1.233 91 Y CB 0.443 38.934 38.460 0.051 0.000 1.103 91 Y HN -0.018 nan 8.280 nan 0.000 0.624 92 E N 3.622 123.916 120.200 0.157 0.000 2.504 92 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 92 E C -2.521 174.191 176.600 0.186 0.000 1.239 92 E CA -1.207 55.243 56.400 0.083 0.000 1.064 92 E CB 0.321 29.990 29.700 -0.051 0.000 0.996 92 E HN 0.217 nan 8.360 nan 0.000 0.479 93 P HA 0.026 nan 4.420 nan 0.000 0.269 93 P C -0.468 176.894 177.300 0.103 0.000 1.263 93 P CA 0.341 63.488 63.100 0.078 0.000 0.813 93 P CB 0.712 32.435 31.700 0.038 0.000 0.868 94 K N 2.489 122.966 120.400 0.129 0.000 4.493 94 K HA 0.196 4.516 4.320 -0.000 0.000 0.206 94 K C 1.106 177.822 176.600 0.194 0.000 1.105 94 K CA -0.495 55.881 56.287 0.148 0.000 1.928 94 K CB -0.988 31.599 32.500 0.146 0.000 2.779 94 K HN 0.169 nan 8.250 nan 0.000 0.614 95 Y N 1.546 121.860 120.300 0.023 0.000 2.715 95 Y HA -0.471 4.079 4.550 -0.000 0.000 0.499 95 Y C 2.256 178.168 175.900 0.020 0.000 0.827 95 Y CA 2.921 61.034 58.100 0.022 0.000 3.417 95 Y CB -0.643 37.836 38.460 0.031 0.000 0.733 95 Y HN 0.402 nan 8.280 nan 0.000 0.563 96 R N 0.817 121.391 120.500 0.123 0.000 2.153 96 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 96 R C 2.047 178.397 176.300 0.083 0.000 1.158 96 R CA 2.195 58.341 56.100 0.076 0.000 0.975 96 R CB -0.618 29.696 30.300 0.024 0.000 0.871 96 R HN 0.610 nan 8.270 nan 0.000 0.450 97 L N 0.038 121.318 121.223 0.095 0.000 2.083 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 97 L C 2.295 179.208 176.870 0.071 0.000 1.083 97 L CA 0.838 55.723 54.840 0.075 0.000 0.752 97 L CB -0.349 41.753 42.059 0.071 0.000 0.899 97 L HN 0.147 nan 8.230 nan 0.000 0.433 98 I N -0.495 120.132 120.570 0.096 0.000 2.394 98 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 98 I C 2.162 178.311 176.117 0.054 0.000 1.136 98 I CA 1.218 62.553 61.300 0.057 0.000 1.425 98 I CB -0.424 37.597 38.000 0.035 0.000 1.079 98 I HN 0.113 nan 8.210 nan 0.000 0.425 99 R N 0.460 121.007 120.500 0.079 0.000 2.320 99 R HA 0.139 4.479 4.340 -0.000 0.000 0.211 99 R C 1.381 177.708 176.300 0.044 0.000 0.931 99 R CA 0.063 56.199 56.100 0.060 0.000 1.071 99 R CB -0.941 29.403 30.300 0.074 0.000 1.025 99 R HN 0.357 nan 8.270 nan 0.000 0.495 100 N N 0.306 119.031 118.700 0.041 0.000 2.120 100 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 100 N C 1.410 176.934 175.510 0.024 0.000 1.024 100 N CA 1.973 55.041 53.050 0.030 0.000 0.852 100 N CB 0.161 38.665 38.487 0.029 0.000 1.003 100 N HN 0.458 nan 8.380 nan 0.000 0.424 101 G N -1.474 107.341 108.800 0.024 0.000 3.914 101 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.187 101 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.187 101 G C -0.041 174.868 174.900 0.015 0.000 0.927 101 G CA -0.261 44.851 45.100 0.020 0.000 0.893 101 G HN 0.187 nan 8.290 nan 0.000 0.354 102 L N 0.000 121.230 121.223 0.012 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.844 54.840 0.006 0.000 0.813 102 L CB 0.000 42.062 42.059 0.005 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502