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 2pvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLIEFGKMIL EETGXKLAIP SYSSYGcYcG GGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEDXGTS cQNRIcEcDK DATA SEQUENCE AAAIcFRQNL TTYSEKYELY PDXFLcKGKI Kc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.672 174.600 0.120 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 L N 1.369 122.697 121.223 0.175 0.000 2.189 2 L HA -0.113 4.225 4.340 -0.002 0.000 0.214 2 L C 2.160 179.135 176.870 0.176 0.000 1.097 2 L CA 1.029 56.018 54.840 0.249 0.000 0.764 2 L CB -0.713 41.476 42.059 0.217 0.000 0.900 2 L HN 0.655 nan 8.230 nan 0.000 0.436 3 I N 0.004 120.630 120.570 0.093 0.000 2.226 3 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 3 I C 2.450 178.606 176.117 0.065 0.000 1.100 3 I CA 1.576 62.909 61.300 0.055 0.000 1.374 3 I CB -0.903 37.105 38.000 0.013 0.000 1.057 3 I HN 0.277 nan 8.210 nan 0.000 0.413 4 E N 0.054 120.270 120.200 0.027 0.000 2.112 4 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 4 E C 1.981 178.727 176.600 0.243 0.000 0.979 4 E CA 0.573 57.010 56.400 0.062 0.000 0.814 4 E CB -0.410 29.097 29.700 -0.322 0.000 0.762 4 E HN 0.244 nan 8.360 nan 0.000 0.460 5 F N 1.318 121.328 119.950 0.100 0.000 2.069 5 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 5 F C 2.183 178.029 175.800 0.076 0.000 1.113 5 F CA 1.771 59.846 58.000 0.126 0.000 1.214 5 F CB -1.023 38.085 39.000 0.180 0.000 0.978 5 F HN 0.081 nan 8.300 nan 0.000 0.474 6 G N -0.118 108.692 108.800 0.015 0.000 2.513 6 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.219 6 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.219 6 G C 1.868 176.752 174.900 -0.028 0.000 1.160 6 G CA 1.202 46.263 45.100 -0.064 0.000 0.767 6 G HN 0.417 nan 8.290 nan 0.000 0.571 7 K N -0.535 119.900 120.400 0.059 0.000 2.057 7 K HA 0.087 4.405 4.320 -0.002 0.000 0.206 7 K C 2.683 179.349 176.600 0.110 0.000 1.050 7 K CA 0.938 57.284 56.287 0.099 0.000 0.935 7 K CB -0.207 32.393 32.500 0.166 0.000 0.715 7 K HN 0.314 nan 8.250 nan 0.000 0.439 8 M N 0.494 120.153 119.600 0.099 0.000 2.080 8 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 8 M C 2.091 178.373 176.300 -0.031 0.000 1.068 8 M CA 1.658 56.966 55.300 0.014 0.000 1.109 8 M CB -0.286 32.291 32.600 -0.038 0.000 1.342 8 M HN 0.177 nan 8.290 nan 0.000 0.405 9 I N -0.043 120.454 120.570 -0.121 0.000 2.163 9 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 9 I C 2.381 178.447 176.117 -0.084 0.000 1.085 9 I CA 0.997 62.193 61.300 -0.173 0.000 1.347 9 I CB -0.488 37.285 38.000 -0.379 0.000 1.044 9 I HN 0.290 nan 8.210 nan 0.000 0.408 10 L N 0.959 122.150 121.223 -0.053 0.000 2.017 10 L HA -0.222 4.116 4.340 -0.002 0.000 0.208 10 L C 2.359 179.229 176.870 -0.001 0.000 1.073 10 L CA 1.915 56.744 54.840 -0.019 0.000 0.745 10 L CB -0.746 41.309 42.059 -0.005 0.000 0.894 10 L HN 0.213 nan 8.230 nan 0.000 0.432 11 E N -0.746 119.467 120.200 0.022 0.000 2.058 11 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 11 E C 2.055 178.669 176.600 0.023 0.000 0.997 11 E CA 1.358 57.781 56.400 0.038 0.000 0.801 11 E CB -0.094 29.656 29.700 0.082 0.000 0.746 11 E HN 0.526 nan 8.360 nan 0.000 0.450 12 E N -0.290 119.916 120.200 0.011 0.000 2.046 12 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 12 E C 2.251 178.854 176.600 0.006 0.000 0.982 12 E CA 1.827 58.232 56.400 0.008 0.000 0.800 12 E CB -0.115 29.585 29.700 0.001 0.000 0.756 12 E HN 0.394 nan 8.360 nan 0.000 0.449 13 T N -3.009 111.542 114.554 -0.004 0.000 2.990 13 T HA 0.400 4.748 4.350 -0.002 0.000 0.250 13 T C 1.025 175.710 174.700 -0.025 0.000 1.041 13 T CA 0.548 62.644 62.100 -0.006 0.000 1.010 13 T CB 0.702 69.574 68.868 0.007 0.000 1.003 13 T HN 0.300 nan 8.240 nan 0.000 0.499 17 L N 2.313 123.510 121.223 -0.043 0.000 2.367 17 L HA 0.191 4.530 4.340 -0.002 0.000 0.275 17 L C 1.565 178.435 176.870 -0.000 0.000 1.129 17 L CA 0.087 54.914 54.840 -0.022 0.000 0.839 17 L CB 1.093 43.139 42.059 -0.022 0.000 1.133 17 L HN 0.980 nan 8.230 nan 0.000 0.453 18 A N 5.103 127.923 122.820 -0.001 0.000 1.883 18 A HA -0.058 4.260 4.320 -0.002 0.000 0.217 18 A C 0.992 178.600 177.584 0.041 0.000 1.186 18 A CA 1.228 53.273 52.037 0.014 0.000 0.624 18 A CB -0.377 18.575 19.000 -0.079 0.000 0.822 18 A HN 0.601 nan 8.150 nan 0.000 0.444 19 I N 0.249 120.834 120.570 0.025 0.000 2.339 19 I HA 0.248 4.417 4.170 -0.002 0.000 0.290 19 I C -1.790 174.336 176.117 0.014 0.000 0.994 19 I CA -1.712 59.609 61.300 0.034 0.000 1.191 19 I CB 2.122 40.147 38.000 0.042 0.000 1.343 19 I HN 0.108 nan 8.210 nan 0.000 0.458 20 P HA 0.180 nan 4.420 nan 0.000 0.275 20 P C 0.954 178.260 177.300 0.010 0.000 1.310 20 P CA 0.102 63.218 63.100 0.027 0.000 0.904 20 P CB 0.580 32.298 31.700 0.031 0.000 1.381 21 S N -0.431 115.229 115.700 -0.066 0.000 2.382 21 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 21 S C 0.733 175.121 174.600 -0.354 0.000 1.027 21 S CA 1.240 59.310 58.200 -0.217 0.000 0.991 21 S CB -0.665 62.243 63.200 -0.488 0.000 0.823 21 S HN 0.271 nan 8.310 nan 0.000 0.469 22 Y N 0.426 120.684 120.300 -0.070 0.000 2.660 22 Y HA 0.287 4.835 4.550 -0.004 0.000 0.254 22 Y C 1.745 177.648 175.900 0.005 0.000 1.176 22 Y CA -0.338 57.679 58.100 -0.137 0.000 1.195 22 Y CB 0.250 38.451 38.460 -0.431 0.000 1.190 22 Y HN 0.277 nan 8.280 nan 0.000 0.535 23 S N -2.018 113.776 115.700 0.158 0.000 2.526 23 S HA 0.082 4.551 4.470 -0.002 0.000 0.220 23 S C 0.914 175.609 174.600 0.159 0.000 1.017 23 S CA 0.366 58.663 58.200 0.161 0.000 0.930 23 S CB -0.075 63.199 63.200 0.123 0.000 0.856 23 S HN 0.143 nan 8.310 nan 0.000 0.497 24 S N -0.112 115.687 115.700 0.164 0.000 2.977 24 S HA 0.366 4.834 4.470 -0.002 0.000 0.250 24 S C -0.756 173.954 174.600 0.184 0.000 1.005 24 S CA -0.649 57.642 58.200 0.152 0.000 1.081 24 S CB -0.651 62.616 63.200 0.111 0.000 1.018 24 S HN 0.425 nan 8.310 nan 0.000 0.539 25 Y N 2.686 123.028 120.300 0.070 0.000 2.326 25 Y HA 0.561 5.110 4.550 -0.002 0.000 0.337 25 Y C 1.051 176.961 175.900 0.017 0.000 1.023 25 Y CA 1.104 59.224 58.100 0.032 0.000 1.143 25 Y CB 0.567 39.016 38.460 -0.018 0.000 1.183 25 Y HN 0.669 nan 8.280 nan 0.000 0.485 26 G N 3.098 111.734 108.800 -0.273 0.000 2.564 26 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.273 26 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.273 26 G C 0.720 175.550 174.900 -0.118 0.000 1.242 26 G CA 0.044 44.918 45.100 -0.378 0.000 0.951 26 G HN 0.831 nan 8.290 nan 0.000 0.564 27 c N -1.234 117.286 118.600 -0.133 0.000 2.735 27 c HA 0.454 5.022 4.570 -0.002 0.000 0.271 27 c C 1.899 175.749 174.090 -0.400 0.000 1.281 27 c CA 1.310 57.516 56.329 -0.204 0.000 1.719 27 c CB -0.992 41.362 42.510 -0.261 0.000 2.024 27 c HN 0.491 nan 8.230 nan 0.000 0.566 28 Y N -1.747 118.635 120.300 0.138 0.000 2.423 28 Y HA 0.251 4.799 4.550 -0.003 0.000 0.257 28 Y C 1.314 177.346 175.900 0.220 0.000 1.087 28 Y CA -0.316 57.899 58.100 0.192 0.000 1.258 28 Y CB -0.059 38.547 38.460 0.243 0.000 1.237 28 Y HN 0.059 nan 8.280 nan 0.000 0.517 29 c N 2.137 120.949 118.600 0.353 0.000 2.383 29 c HA 0.569 5.137 4.570 -0.002 0.000 0.350 29 c C 1.418 175.673 174.090 0.276 0.000 1.173 29 c CA 0.709 57.248 56.329 0.350 0.000 1.645 29 c CB -1.080 41.660 42.510 0.382 0.000 2.221 29 c HN 0.933 nan 8.230 nan 0.000 0.528 30 G N 3.402 112.364 108.800 0.270 0.000 3.146 30 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.242 30 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.242 30 G C 0.434 175.449 174.900 0.193 0.000 1.853 30 G CA -0.006 45.227 45.100 0.221 0.000 1.465 30 G HN 1.139 nan 8.290 nan 0.000 0.537 31 G N 1.852 110.741 108.800 0.148 0.000 4.649 31 G HA2 0.705 4.664 3.960 -0.002 0.000 0.312 31 G HA3 0.705 4.664 3.960 -0.002 0.000 0.312 31 G C 0.549 175.494 174.900 0.074 0.000 1.403 31 G CA 1.119 46.288 45.100 0.115 0.000 1.248 31 G HN 1.259 nan 8.290 nan 0.000 0.581 32 G N -0.434 108.421 108.800 0.092 0.000 2.494 32 G HA2 0.541 4.499 3.960 -0.002 0.000 0.270 32 G HA3 0.541 4.499 3.960 -0.002 0.000 0.270 32 G C 0.939 175.826 174.900 -0.023 0.000 1.423 32 G CA -0.016 45.050 45.100 -0.056 0.000 1.055 32 G HN 1.364 nan 8.290 nan 0.000 0.536 33 G N -2.179 106.557 108.800 -0.107 0.000 2.425 33 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.177 33 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.177 33 G C 0.146 175.117 174.900 0.117 0.000 0.999 33 G CA 0.153 45.337 45.100 0.140 0.000 0.723 33 G HN 0.630 nan 8.290 nan 0.000 0.491 34 K N 0.063 120.397 120.400 -0.110 0.000 2.532 34 K HA 0.695 5.013 4.320 -0.002 0.000 0.265 34 K C 0.383 176.962 176.600 -0.036 0.000 0.948 34 K CA 0.252 56.544 56.287 0.008 0.000 0.842 34 K CB 2.059 34.558 32.500 -0.002 0.000 1.392 34 K HN 1.589 nan 8.250 nan 0.000 0.436 35 G N 0.619 109.478 108.800 0.099 0.000 2.728 35 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.294 35 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.294 35 G C -0.881 174.106 174.900 0.146 0.000 1.342 35 G CA -0.805 44.342 45.100 0.079 0.000 0.866 35 G HN 0.436 nan 8.290 nan 0.000 0.534 36 T N 3.314 117.899 114.554 0.051 0.000 2.845 36 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 36 T C -2.150 172.557 174.700 0.011 0.000 0.980 36 T CA -0.438 61.653 62.100 -0.016 0.000 1.071 36 T CB 1.580 70.418 68.868 -0.051 0.000 0.941 36 T HN 0.520 nan 8.240 nan 0.000 0.487 37 P HA 0.227 nan 4.420 nan 0.000 0.271 37 P C 0.632 177.844 177.300 -0.146 0.000 1.216 37 P CA -0.513 62.585 63.100 -0.004 0.000 0.776 37 P CB 0.688 32.339 31.700 -0.081 0.000 0.881 38 K N 1.463 121.684 120.400 -0.299 0.000 2.167 38 K HA 0.021 4.339 4.320 -0.002 0.000 0.203 38 K C 0.676 177.017 176.600 -0.431 0.000 1.052 38 K CA 1.406 57.386 56.287 -0.512 0.000 0.956 38 K CB -0.336 31.459 32.500 -1.175 0.000 0.735 38 K HN 0.686 nan 8.250 nan 0.000 0.451 39 D N -3.004 117.206 120.400 -0.316 0.000 2.838 39 D HA 0.237 4.876 4.640 -0.002 0.000 0.334 39 D C 0.583 176.865 176.300 -0.030 0.000 1.315 39 D CA -0.078 53.836 54.000 -0.143 0.000 0.917 39 D CB 0.165 40.892 40.800 -0.121 0.000 1.435 39 D HN -0.165 nan 8.370 nan 0.000 0.517 40 A N -0.225 122.610 122.820 0.026 0.000 1.902 40 A HA -0.062 4.256 4.320 -0.002 0.000 0.217 40 A C 1.975 179.622 177.584 0.105 0.000 1.181 40 A CA 2.548 54.617 52.037 0.054 0.000 0.623 40 A CB -1.318 17.718 19.000 0.061 0.000 0.818 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.131 114.507 114.554 0.142 0.000 2.684 41 T HA -0.162 4.186 4.350 -0.002 0.000 0.267 41 T C 1.724 176.577 174.700 0.255 0.000 1.036 41 T CA 1.734 63.958 62.100 0.207 0.000 1.148 41 T CB -0.416 68.465 68.868 0.022 0.000 0.863 41 T HN 0.538 nan 8.240 nan 0.000 0.436 42 D N 0.597 121.129 120.400 0.221 0.000 2.144 42 D HA -0.040 4.598 4.640 -0.002 0.000 0.199 42 D C 2.374 178.802 176.300 0.213 0.000 0.984 42 D CA 0.907 55.056 54.000 0.250 0.000 0.834 42 D CB -0.070 40.794 40.800 0.106 0.000 0.955 42 D HN 0.253 nan 8.370 nan 0.000 0.465 43 R N -0.554 120.016 120.500 0.118 0.000 2.092 43 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 43 R C 2.562 178.936 176.300 0.124 0.000 1.119 43 R CA 1.045 57.197 56.100 0.086 0.000 0.970 43 R CB -0.474 29.839 30.300 0.022 0.000 0.864 43 R HN 0.297 nan 8.270 nan 0.000 0.440 44 c N -0.141 118.524 118.600 0.108 0.000 2.398 44 c HA -0.193 4.376 4.570 -0.002 0.000 0.276 44 c C 2.921 177.029 174.090 0.030 0.000 1.222 44 c CA 0.396 56.726 56.329 0.001 0.000 1.746 44 c CB -0.943 41.522 42.510 -0.076 0.000 2.039 44 c HN 0.620 nan 8.230 nan 0.000 0.470 45 c N -0.132 118.603 118.600 0.224 0.000 2.429 45 c HA -0.128 4.441 4.570 -0.002 0.000 0.277 45 c C 2.424 176.631 174.090 0.195 0.000 1.262 45 c CA 1.017 57.516 56.329 0.283 0.000 1.733 45 c CB -1.674 41.092 42.510 0.426 0.000 2.010 45 c HN 0.671 nan 8.230 nan 0.000 0.483 46 F N 1.810 121.729 119.950 -0.053 0.000 2.095 46 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 46 F C 2.245 177.926 175.800 -0.199 0.000 1.104 46 F CA 1.909 59.703 58.000 -0.342 0.000 1.232 46 F CB -0.614 38.041 39.000 -0.575 0.000 0.987 46 F HN 0.040 nan 8.300 nan 0.000 0.475 47 V N -0.056 119.756 119.914 -0.171 0.000 2.343 47 V HA -0.346 3.773 4.120 -0.002 0.000 0.247 47 V C 2.351 178.289 176.094 -0.259 0.000 1.051 47 V CA 2.404 64.562 62.300 -0.237 0.000 1.036 47 V CB -1.116 30.655 31.823 -0.087 0.000 0.654 47 V HN 0.507 nan 8.190 nan 0.000 0.451 48 H N 0.543 119.426 119.070 -0.310 0.000 2.319 48 H HA -0.179 4.376 4.556 -0.002 0.000 0.299 48 H C 2.076 177.113 175.328 -0.484 0.000 1.092 48 H CA 2.241 58.038 56.048 -0.417 0.000 1.302 48 H CB -0.215 29.313 29.762 -0.390 0.000 1.373 48 H HN 0.402 nan 8.280 nan 0.000 0.497 49 D N -0.574 119.639 120.400 -0.313 0.000 2.104 49 D HA -0.186 4.452 4.640 -0.002 0.000 0.194 49 D C 2.488 178.598 176.300 -0.316 0.000 0.994 49 D CA 1.566 55.397 54.000 -0.283 0.000 0.830 49 D CB -0.837 39.898 40.800 -0.108 0.000 0.959 49 D HN 0.432 nan 8.370 nan 0.000 0.452 50 c N -0.006 118.325 118.600 -0.447 0.000 2.413 50 c HA -0.155 4.414 4.570 -0.002 0.000 0.277 50 c C 3.047 176.989 174.090 -0.246 0.000 1.265 50 c CA 0.202 56.302 56.329 -0.383 0.000 1.752 50 c CB -1.021 41.175 42.510 -0.522 0.000 1.998 50 c HN 0.502 nan 8.230 nan 0.000 0.489 51 c N -0.375 118.061 118.600 -0.274 0.000 2.446 51 c HA -0.103 4.465 4.570 -0.002 0.000 0.277 51 c C 2.668 176.708 174.090 -0.083 0.000 1.275 51 c CA 0.875 57.089 56.329 -0.193 0.000 1.727 51 c CB -1.465 40.900 42.510 -0.241 0.000 2.010 51 c HN 0.646 nan 8.230 nan 0.000 0.486 52 Y N 1.201 121.310 120.300 -0.318 0.000 2.224 52 Y HA 0.021 4.568 4.550 -0.004 0.000 0.289 52 Y C 2.716 178.513 175.900 -0.172 0.000 1.146 52 Y CA 1.348 59.291 58.100 -0.262 0.000 1.182 52 Y CB -1.531 36.755 38.460 -0.291 0.000 0.983 52 Y HN 0.424 nan 8.280 nan 0.000 0.524 53 G N -0.177 108.624 108.800 0.001 0.000 2.470 53 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.220 53 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.220 53 G C 1.420 176.294 174.900 -0.043 0.000 1.121 53 G CA 0.724 45.806 45.100 -0.030 0.000 0.766 53 G HN 0.305 nan 8.290 nan 0.000 0.553 54 N N 0.225 118.892 118.700 -0.054 0.000 2.521 54 N HA 0.064 4.802 4.740 -0.002 0.000 0.188 54 N C 0.430 175.910 175.510 -0.049 0.000 1.146 54 N CA 0.363 53.382 53.050 -0.053 0.000 0.893 54 N CB 0.174 38.624 38.487 -0.061 0.000 0.975 54 N HN 0.310 nan 8.380 nan 0.000 0.451 55 L N 1.045 122.237 121.223 -0.052 0.000 2.637 55 L HA 0.407 4.746 4.340 -0.002 0.000 0.241 55 L C -2.372 174.459 176.870 -0.065 0.000 1.398 55 L CA -1.489 53.312 54.840 -0.064 0.000 0.895 55 L CB 1.186 43.191 42.059 -0.090 0.000 1.183 55 L HN -0.222 nan 8.230 nan 0.000 0.497 68 P HA -0.091 nan 4.420 nan 0.000 0.223 68 P C 0.933 178.106 177.300 -0.211 0.000 1.151 68 P CA 1.032 63.862 63.100 -0.449 0.000 0.787 68 P CB 0.587 31.487 31.700 -1.334 0.000 0.788 69 K N 0.068 120.399 120.400 -0.115 0.000 2.228 69 K HA 0.008 4.327 4.320 -0.002 0.000 0.202 69 K C 2.015 178.632 176.600 0.027 0.000 1.051 69 K CA 1.619 57.920 56.287 0.024 0.000 0.960 69 K CB -0.047 32.486 32.500 0.056 0.000 0.743 69 K HN 0.245 nan 8.250 nan 0.000 0.458 70 S N -0.604 115.093 115.700 -0.005 0.000 2.549 70 S HA 0.029 4.498 4.470 -0.002 0.000 0.225 70 S C 0.212 174.810 174.600 -0.003 0.000 1.039 70 S CA -0.453 57.749 58.200 0.003 0.000 0.942 70 S CB 0.240 63.440 63.200 0.001 0.000 0.881 70 S HN 0.028 nan 8.310 nan 0.000 0.503 71 D N 2.645 123.041 120.400 -0.006 0.000 2.317 71 D HA 0.258 4.897 4.640 -0.002 0.000 0.252 71 D C -0.247 176.067 176.300 0.024 0.000 1.174 71 D CA -0.105 53.900 54.000 0.008 0.000 0.866 71 D CB 0.674 41.477 40.800 0.006 0.000 1.127 71 D HN 0.211 nan 8.370 nan 0.000 0.467 72 R N 2.972 123.472 120.500 -0.000 0.000 2.410 72 R HA 0.356 4.694 4.340 -0.002 0.000 0.288 72 R C -0.450 175.858 176.300 0.012 0.000 1.051 72 R CA -0.595 55.466 56.100 -0.065 0.000 1.021 72 R CB 0.951 31.213 30.300 -0.063 0.000 1.032 72 R HN 0.501 nan 8.270 nan 0.000 0.481 73 Y N -1.155 119.184 120.300 0.065 0.000 2.662 73 Y HA 0.601 5.151 4.550 0.002 0.000 0.335 73 Y C -0.825 175.135 175.900 0.100 0.000 1.066 73 Y CA -1.498 56.644 58.100 0.070 0.000 1.116 73 Y CB 1.048 39.551 38.460 0.071 0.000 1.308 73 Y HN 0.092 nan 8.280 nan 0.000 0.502 74 K N 1.328 121.942 120.400 0.358 0.000 2.259 74 K HA 0.400 4.719 4.320 -0.002 0.000 0.252 74 K C -1.661 175.168 176.600 0.382 0.000 0.936 74 K CA -0.666 55.767 56.287 0.242 0.000 0.810 74 K CB 2.291 34.850 32.500 0.099 0.000 1.143 74 K HN 0.957 nan 8.250 nan 0.000 0.427 75 Y N -0.860 119.558 120.300 0.196 0.000 2.588 75 Y HA 0.638 5.189 4.550 0.000 0.000 0.343 75 Y C -0.815 175.139 175.900 0.090 0.000 1.065 75 Y CA -1.183 57.008 58.100 0.151 0.000 1.038 75 Y CB 1.559 40.140 38.460 0.202 0.000 1.297 75 Y HN 0.571 nan 8.280 nan 0.000 0.467 76 K N 1.263 121.741 120.400 0.130 0.000 2.372 76 K HA 0.742 5.060 4.320 -0.002 0.000 0.251 76 K C -1.440 175.256 176.600 0.160 0.000 1.055 76 K CA -1.364 54.939 56.287 0.027 0.000 0.879 76 K CB 2.296 34.804 32.500 0.013 0.000 1.384 76 K HN 0.758 nan 8.250 nan 0.000 0.465 77 R N 0.732 121.289 120.500 0.094 0.000 2.437 77 R HA 0.427 4.766 4.340 -0.002 0.000 0.310 77 R C -1.305 175.030 176.300 0.058 0.000 0.955 77 R CA -0.997 55.164 56.100 0.101 0.000 0.851 77 R CB 2.139 32.499 30.300 0.101 0.000 1.161 77 R HN 0.313 nan 8.270 nan 0.000 0.446 78 V N 4.538 124.484 119.914 0.052 0.000 2.334 78 V HA 0.138 4.257 4.120 -0.002 0.000 0.281 78 V C 0.225 176.337 176.094 0.029 0.000 1.016 78 V CA -0.666 61.654 62.300 0.034 0.000 0.832 78 V CB 1.054 32.896 31.823 0.030 0.000 0.999 78 V HN 0.876 nan 8.190 nan 0.000 0.439 79 N N 4.551 123.266 118.700 0.024 0.000 2.740 79 N HA -0.218 4.521 4.740 -0.002 0.000 0.248 79 N C 1.205 176.729 175.510 0.024 0.000 1.062 79 N CA 1.297 54.359 53.050 0.020 0.000 0.704 79 N CB -0.896 37.601 38.487 0.016 0.000 0.968 79 N HN 1.381 nan 8.380 nan 0.000 0.547 80 G N -1.849 106.970 108.800 0.032 0.000 2.267 80 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.257 80 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.257 80 G C 0.256 175.182 174.900 0.042 0.000 0.998 80 G CA 0.935 46.056 45.100 0.036 0.000 0.620 80 G HN 1.161 nan 8.290 nan 0.000 0.529 81 A N 0.218 123.061 122.820 0.039 0.000 2.327 81 A HA 0.739 5.058 4.320 -0.002 0.000 0.283 81 A C 0.489 178.109 177.584 0.060 0.000 1.127 81 A CA -0.366 51.693 52.037 0.036 0.000 0.810 81 A CB 0.410 19.424 19.000 0.023 0.000 1.066 81 A HN 0.735 nan 8.150 nan 0.000 0.492 82 I N 2.036 122.637 120.570 0.050 0.000 2.471 82 I HA 0.217 4.385 4.170 -0.002 0.000 0.286 82 I C -0.600 175.560 176.117 0.072 0.000 1.079 82 I CA 0.139 61.485 61.300 0.078 0.000 1.398 82 I CB 0.961 38.944 38.000 -0.027 0.000 1.403 82 I HN 0.252 nan 8.210 nan 0.000 0.530 83 V N 6.304 126.300 119.914 0.137 0.000 2.443 83 V HA 0.204 4.323 4.120 -0.002 0.000 0.293 83 V C -0.249 175.927 176.094 0.138 0.000 1.021 83 V CA -0.733 61.625 62.300 0.096 0.000 0.848 83 V CB 1.555 33.423 31.823 0.076 0.000 0.998 83 V HN 0.800 nan 8.190 nan 0.000 0.424 84 c N 4.533 123.177 118.600 0.073 0.000 2.566 84 c HA 0.291 4.859 4.570 -0.002 0.000 0.393 84 c C 0.987 175.119 174.090 0.071 0.000 1.309 84 c CA -0.385 55.985 56.329 0.068 0.000 1.801 84 c CB -0.925 41.556 42.510 -0.049 0.000 2.493 84 c HN 0.857 nan 8.230 nan 0.000 0.575 85 E N 1.581 121.847 120.200 0.111 0.000 2.374 85 E HA 0.093 4.441 4.350 -0.002 0.000 0.260 85 E C 0.298 176.931 176.600 0.056 0.000 1.101 85 E CA -0.224 56.222 56.400 0.076 0.000 0.907 85 E CB 0.612 30.361 29.700 0.081 0.000 1.014 85 E HN 0.653 nan 8.360 nan 0.000 0.427 89 T N -1.389 113.178 114.554 0.023 0.000 2.698 89 T HA 0.415 4.764 4.350 -0.002 0.000 0.295 89 T C 1.955 176.654 174.700 -0.002 0.000 1.007 89 T CA 1.152 63.257 62.100 0.009 0.000 0.980 89 T CB 1.193 70.065 68.868 0.007 0.000 1.036 89 T HN 1.650 nan 8.240 nan 0.000 0.526 90 S N -0.882 114.811 115.700 -0.010 0.000 2.402 90 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 90 S C 2.153 176.734 174.600 -0.031 0.000 1.021 90 S CA 0.960 59.148 58.200 -0.021 0.000 0.974 90 S CB -1.266 61.922 63.200 -0.021 0.000 0.800 90 S HN 0.766 nan 8.310 nan 0.000 0.484 91 c N 1.430 120.013 118.600 -0.028 0.000 2.429 91 c HA -0.039 4.529 4.570 -0.002 0.000 0.277 91 c C 3.006 177.074 174.090 -0.036 0.000 1.262 91 c CA 1.181 57.486 56.329 -0.040 0.000 1.733 91 c CB -1.514 40.973 42.510 -0.038 0.000 2.010 91 c HN 0.688 nan 8.230 nan 0.000 0.483 92 Q N 0.501 120.301 119.800 0.000 0.000 2.135 92 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 92 Q C 1.967 177.935 176.000 -0.052 0.000 0.981 92 Q CA 1.467 57.297 55.803 0.045 0.000 0.856 92 Q CB -0.170 28.628 28.738 0.099 0.000 0.902 92 Q HN 0.661 nan 8.270 nan 0.000 0.425 93 N N 0.408 119.075 118.700 -0.056 0.000 2.106 93 N HA -0.114 4.624 4.740 -0.002 0.000 0.188 93 N C 1.582 177.012 175.510 -0.133 0.000 1.029 93 N CA 1.228 54.224 53.050 -0.090 0.000 0.848 93 N CB -0.133 38.322 38.487 -0.053 0.000 1.007 93 N HN 0.194 nan 8.380 nan 0.000 0.423 94 R N 0.271 120.708 120.500 -0.106 0.000 2.090 94 R HA 0.133 4.472 4.340 -0.002 0.000 0.228 94 R C 2.253 178.476 176.300 -0.129 0.000 1.110 94 R CA 0.627 56.664 56.100 -0.105 0.000 0.973 94 R CB -0.253 29.999 30.300 -0.080 0.000 0.869 94 R HN 0.210 nan 8.270 nan 0.000 0.440 95 I N 0.115 120.599 120.570 -0.144 0.000 2.142 95 I HA -0.383 3.786 4.170 -0.002 0.000 0.240 95 I C 2.738 178.693 176.117 -0.269 0.000 1.078 95 I CA 1.120 62.337 61.300 -0.138 0.000 1.343 95 I CB -0.396 37.554 38.000 -0.084 0.000 1.046 95 I HN 0.318 nan 8.210 nan 0.000 0.405 96 c N 1.275 119.505 118.600 -0.617 0.000 2.398 96 c HA -0.188 4.380 4.570 -0.002 0.000 0.276 96 c C 2.857 176.702 174.090 -0.408 0.000 1.222 96 c CA 1.334 57.085 56.329 -0.964 0.000 1.746 96 c CB -1.016 40.853 42.510 -1.068 0.000 2.039 96 c HN 0.459 nan 8.230 nan 0.000 0.470 97 E N -0.168 119.876 120.200 -0.261 0.000 2.110 97 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 97 E C 2.285 178.801 176.600 -0.140 0.000 0.988 97 E CA 1.610 57.910 56.400 -0.166 0.000 0.804 97 E CB -0.764 28.862 29.700 -0.123 0.000 0.745 97 E HN 0.778 nan 8.360 nan 0.000 0.458 98 c N 1.365 119.891 118.600 -0.124 0.000 2.413 98 c HA -0.138 4.431 4.570 -0.002 0.000 0.276 98 c C 2.294 176.334 174.090 -0.082 0.000 1.248 98 c CA 0.760 57.025 56.329 -0.107 0.000 1.742 98 c CB -0.767 41.686 42.510 -0.095 0.000 2.017 98 c HN 0.391 nan 8.230 nan 0.000 0.481 99 D N 0.401 120.739 120.400 -0.104 0.000 2.123 99 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 99 D C 2.142 178.402 176.300 -0.066 0.000 0.976 99 D CA 0.946 54.848 54.000 -0.164 0.000 0.831 99 D CB -0.526 40.231 40.800 -0.070 0.000 0.974 99 D HN 0.528 nan 8.370 nan 0.000 0.469 100 K N 0.955 121.289 120.400 -0.110 0.000 2.044 100 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 100 K C 1.978 178.506 176.600 -0.120 0.000 1.049 100 K CA 1.678 57.892 56.287 -0.121 0.000 0.927 100 K CB -0.117 32.299 32.500 -0.139 0.000 0.713 100 K HN 0.037 nan 8.250 nan 0.000 0.443 101 A N 0.974 123.717 122.820 -0.128 0.000 1.877 101 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 101 A C 2.387 179.839 177.584 -0.220 0.000 1.186 101 A CA 1.964 53.915 52.037 -0.143 0.000 0.620 101 A CB -0.943 17.982 19.000 -0.125 0.000 0.822 101 A HN 0.547 nan 8.150 nan 0.000 0.443 102 A N -0.065 122.590 122.820 -0.275 0.000 1.883 102 A HA 0.099 4.418 4.320 -0.002 0.000 0.217 102 A C 2.537 179.673 177.584 -0.747 0.000 1.186 102 A CA 2.365 54.057 52.037 -0.574 0.000 0.624 102 A CB -1.136 17.477 19.000 -0.646 0.000 0.822 102 A HN 1.133 nan 8.150 nan 0.000 0.444 103 A N -0.278 122.352 122.820 -0.316 0.000 1.908 103 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 103 A C 2.145 179.645 177.584 -0.141 0.000 1.181 103 A CA 1.634 53.571 52.037 -0.167 0.000 0.627 103 A CB -0.598 18.372 19.000 -0.050 0.000 0.818 103 A HN 0.514 nan 8.150 nan 0.000 0.445 104 I N -1.201 119.282 120.570 -0.145 0.000 2.252 104 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 104 I C 2.672 178.728 176.117 -0.101 0.000 1.102 104 I CA 1.039 62.283 61.300 -0.094 0.000 1.385 104 I CB -0.389 37.562 38.000 -0.082 0.000 1.064 104 I HN 0.552 nan 8.210 nan 0.000 0.414 105 c N 1.043 119.528 118.600 -0.191 0.000 2.413 105 c HA -0.242 4.327 4.570 -0.002 0.000 0.276 105 c C 2.821 176.880 174.090 -0.052 0.000 1.236 105 c CA 0.895 57.124 56.329 -0.165 0.000 1.735 105 c CB -1.077 41.280 42.510 -0.256 0.000 2.031 105 c HN 0.432 nan 8.230 nan 0.000 0.474 106 F N 1.390 121.276 119.950 -0.107 0.000 2.126 106 F HA -0.062 4.463 4.527 -0.004 0.000 0.299 106 F C 2.516 178.285 175.800 -0.051 0.000 1.096 106 F CA 1.934 59.860 58.000 -0.124 0.000 1.255 106 F CB -1.364 37.414 39.000 -0.370 0.000 0.997 106 F HN 0.201 nan 8.300 nan 0.000 0.479 107 R N 0.858 121.431 120.500 0.122 0.000 2.115 107 R HA -0.161 4.178 4.340 -0.002 0.000 0.230 107 R C 2.036 178.374 176.300 0.063 0.000 1.111 107 R CA 1.523 57.665 56.100 0.071 0.000 0.976 107 R CB -0.839 29.479 30.300 0.030 0.000 0.870 107 R HN 0.418 nan 8.270 nan 0.000 0.445 108 Q N -0.538 119.293 119.800 0.052 0.000 2.297 108 Q HA 0.016 4.355 4.340 -0.002 0.000 0.204 108 Q C 0.245 176.283 176.000 0.065 0.000 0.962 108 Q CA 1.152 56.980 55.803 0.042 0.000 0.879 108 Q CB 0.252 29.001 28.738 0.018 0.000 0.947 108 Q HN 0.365 nan 8.270 nan 0.000 0.462 109 N N -0.331 118.431 118.700 0.103 0.000 2.238 109 N HA 0.087 4.826 4.740 -0.002 0.000 0.235 109 N C 0.823 176.427 175.510 0.156 0.000 1.209 109 N CA -0.028 53.095 53.050 0.122 0.000 0.879 109 N CB 0.624 39.192 38.487 0.135 0.000 1.136 109 N HN 0.256 nan 8.380 nan 0.000 0.517 110 L N 1.135 122.440 121.223 0.137 0.000 2.042 110 L HA -0.190 4.148 4.340 -0.002 0.000 0.210 110 L C 2.499 179.448 176.870 0.131 0.000 1.076 110 L CA 1.685 56.602 54.840 0.128 0.000 0.749 110 L CB -0.595 41.505 42.059 0.067 0.000 0.893 110 L HN 0.275 nan 8.230 nan 0.000 0.432 111 T N -4.710 109.904 114.554 0.100 0.000 2.946 111 T HA -0.149 4.199 4.350 -0.002 0.000 0.271 111 T C 1.349 176.117 174.700 0.113 0.000 1.104 111 T CA 1.463 63.618 62.100 0.090 0.000 1.114 111 T CB -0.624 68.282 68.868 0.064 0.000 0.867 111 T HN 0.514 nan 8.240 nan 0.000 0.513 112 T N -2.788 111.850 114.554 0.139 0.000 3.085 112 T HA 0.255 4.604 4.350 -0.002 0.000 0.264 112 T C 0.209 175.027 174.700 0.197 0.000 1.019 112 T CA -0.865 61.320 62.100 0.143 0.000 0.910 112 T CB -0.756 68.181 68.868 0.116 0.000 1.059 112 T HN 0.425 nan 8.240 nan 0.000 0.542 113 Y N 2.816 123.175 120.300 0.099 0.000 2.721 113 Y HA 0.369 4.919 4.550 -0.000 0.000 0.329 113 Y C 0.218 176.223 175.900 0.175 0.000 1.211 113 Y CA -0.017 58.149 58.100 0.111 0.000 1.512 113 Y CB 0.326 38.779 38.460 -0.011 0.000 1.249 113 Y HN 0.217 nan 8.280 nan 0.000 0.549 114 S N 5.267 120.931 115.700 -0.059 0.000 2.596 114 S HA 0.245 4.714 4.470 -0.002 0.000 0.318 114 S C 0.458 174.974 174.600 -0.140 0.000 1.097 114 S CA -0.742 57.452 58.200 -0.011 0.000 1.080 114 S CB 0.699 63.918 63.200 0.031 0.000 0.991 114 S HN 0.889 nan 8.310 nan 0.000 0.471 115 E N 3.027 123.209 120.200 -0.031 0.000 2.331 115 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 115 E C 1.709 178.230 176.600 -0.132 0.000 1.008 115 E CA 0.974 57.366 56.400 -0.015 0.000 0.843 115 E CB -0.032 29.704 29.700 0.059 0.000 0.761 115 E HN 0.777 nan 8.360 nan 0.000 0.507 116 K N 0.298 120.550 120.400 -0.246 0.000 2.362 116 K HA -0.157 4.162 4.320 -0.002 0.000 0.200 116 K C 0.895 177.242 176.600 -0.423 0.000 1.046 116 K CA 1.121 57.206 56.287 -0.337 0.000 0.952 116 K CB -0.041 32.202 32.500 -0.429 0.000 0.753 116 K HN 0.133 nan 8.250 nan 0.000 0.466 117 Y N 1.712 121.795 120.300 -0.362 0.000 2.466 117 Y HA 0.240 4.789 4.550 -0.003 0.000 0.272 117 Y C 0.080 175.677 175.900 -0.505 0.000 1.169 117 Y CA -0.409 57.333 58.100 -0.597 0.000 1.285 117 Y CB 0.140 37.824 38.460 -1.294 0.000 1.078 117 Y HN 0.090 nan 8.280 nan 0.000 0.523 118 E N 0.823 120.917 120.200 -0.176 0.000 2.392 118 E HA 0.103 4.451 4.350 -0.002 0.000 0.264 118 E C 0.289 176.910 176.600 0.035 0.000 1.024 118 E CA -0.045 56.347 56.400 -0.013 0.000 0.903 118 E CB 0.370 30.098 29.700 0.046 0.000 0.963 118 E HN 0.226 nan 8.360 nan 0.000 0.432 119 L N 2.310 123.574 121.223 0.068 0.000 3.781 119 L HA -0.283 4.056 4.340 -0.002 0.000 0.426 119 L C -0.081 176.838 176.870 0.082 0.000 1.197 119 L CA 0.064 54.945 54.840 0.068 0.000 0.907 119 L CB -1.885 40.196 42.059 0.038 0.000 1.812 119 L HN 0.601 nan 8.230 nan 0.000 0.956 120 Y N 2.518 122.799 120.300 -0.032 0.000 2.610 120 Y HA 0.250 4.798 4.550 -0.003 0.000 0.332 120 Y C -1.368 174.532 175.900 0.001 0.000 1.201 120 Y CA -1.607 56.474 58.100 -0.031 0.000 1.465 120 Y CB 0.642 39.077 38.460 -0.042 0.000 1.283 120 Y HN -0.025 nan 8.280 nan 0.000 0.563 121 P HA 0.048 nan 4.420 nan 0.000 0.280 121 P C -0.283 176.980 177.300 -0.061 0.000 1.244 121 P CA -0.309 62.722 63.100 -0.116 0.000 0.784 121 P CB 0.684 32.389 31.700 0.009 0.000 0.913 125 L N 1.066 121.878 121.223 -0.686 0.000 2.599 125 L HA 0.181 4.520 4.340 -0.002 0.000 0.230 125 L C 0.254 177.076 176.870 -0.079 0.000 1.141 125 L CA 0.267 54.771 54.840 -0.560 0.000 0.877 125 L CB -0.223 41.408 42.059 -0.713 0.000 1.009 125 L HN 0.268 nan 8.230 nan 0.000 0.447 126 c N 1.823 120.415 118.600 -0.013 0.000 2.210 126 c HA 0.263 4.832 4.570 -0.002 0.000 0.377 126 c C 0.671 174.762 174.090 0.003 0.000 1.037 126 c CA -0.685 55.661 56.329 0.027 0.000 1.405 126 c CB -1.550 40.962 42.510 0.004 0.000 1.802 126 c HN 0.247 nan 8.230 nan 0.000 0.495 127 K N 1.561 121.962 120.400 0.001 0.000 2.259 127 K HA 0.803 5.122 4.320 -0.002 0.000 0.249 127 K C 0.295 176.901 176.600 0.011 0.000 0.942 127 K CA -0.068 56.221 56.287 0.005 0.000 0.816 127 K CB 2.008 34.502 32.500 -0.009 0.000 1.155 127 K HN 0.804 nan 8.250 nan 0.000 0.428 128 G N 1.263 110.074 108.800 0.018 0.000 2.353 128 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.615 128 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.615 128 G C -1.764 173.154 174.900 0.031 0.000 1.280 128 G CA -0.882 44.227 45.100 0.015 0.000 1.000 128 G HN 0.425 nan 8.290 nan 0.000 0.516 129 K N -0.456 119.957 120.400 0.021 0.000 2.501 129 K HA 0.735 5.054 4.320 -0.002 0.000 0.252 129 K C -1.686 174.919 176.600 0.010 0.000 0.934 129 K CA -0.875 55.434 56.287 0.037 0.000 0.797 129 K CB 1.974 34.494 32.500 0.034 0.000 1.270 129 K HN 0.979 nan 8.250 nan 0.000 0.431 130 I N 3.361 123.952 120.570 0.034 0.000 2.651 130 I HA 0.239 4.407 4.170 -0.002 0.000 0.287 130 I C -1.276 174.930 176.117 0.148 0.000 1.244 130 I CA -0.565 60.722 61.300 -0.022 0.000 1.061 130 I CB 1.538 39.359 38.000 -0.298 0.000 1.286 130 I HN 0.570 nan 8.210 nan 0.000 0.434 131 K N 5.662 126.147 120.400 0.142 0.000 2.118 131 K HA 0.473 4.791 4.320 -0.002 0.000 0.264 131 K C -0.285 176.456 176.600 0.235 0.000 1.000 131 K CA -0.445 55.942 56.287 0.166 0.000 0.929 131 K CB 1.179 33.730 32.500 0.085 0.000 1.021 131 K HN 0.671 nan 8.250 nan 0.000 0.463 132 c N 0.000 118.674 118.600 0.124 0.000 2.653 132 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 132 c CA 0.000 56.330 56.329 0.002 0.000 1.963 132 c CB 0.000 42.424 42.510 -0.143 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568