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 3nrt_1_F DATA FIRST_RESID 7 DATA SEQUENCE DYIPEPXDLS LVDLPESLIQ LSERIAENVH EVWAKARIDE GWTYGEKRDD DATA SEQUENCE IHKKHPCLVP YDELPEEEKE YDRNTAXNTI KXVKKLGFRI EKED 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.372 176.300 0.121 0.000 2.045 7 D CA 0.000 54.045 54.000 0.075 0.000 0.868 7 D CB 0.000 40.841 40.800 0.068 0.000 0.688 8 Y N 3.392 123.695 120.300 0.006 0.000 2.393 8 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 8 Y C -0.483 175.421 175.900 0.007 0.000 1.029 8 Y CA -0.185 57.919 58.100 0.007 0.000 1.239 8 Y CB 0.152 38.617 38.460 0.008 0.000 1.170 8 Y HN -0.081 nan 8.280 nan 0.000 0.515 9 I N 10.139 130.593 120.570 -0.192 0.000 2.405 9 I HA 0.286 4.456 4.170 0.000 0.000 0.280 9 I C -2.144 173.742 176.117 -0.384 0.000 1.027 9 I CA -2.027 59.084 61.300 -0.315 0.000 1.161 9 I CB 1.130 39.061 38.000 -0.116 0.000 1.300 9 I HN 0.532 nan 8.210 nan 0.000 0.463 10 P HA 0.213 nan 4.420 nan 0.000 0.275 10 P C -0.668 176.554 177.300 -0.130 0.000 1.227 10 P CA -0.133 62.759 63.100 -0.347 0.000 0.781 10 P CB 1.261 32.736 31.700 -0.374 0.000 0.906 11 E N 2.503 122.683 120.200 -0.034 0.000 2.731 11 E HA 0.287 4.637 4.350 0.000 0.000 0.248 11 E C -1.826 174.778 176.600 0.007 0.000 1.084 11 E CA -1.131 55.260 56.400 -0.016 0.000 0.776 11 E CB 0.650 30.346 29.700 -0.007 0.000 1.404 11 E HN 0.489 nan 8.360 nan 0.000 0.395 15 L N 2.388 123.612 121.223 0.001 0.000 2.693 15 L HA 0.082 4.422 4.340 0.000 0.000 0.235 15 L C 2.300 179.170 176.870 -0.001 0.000 1.127 15 L CA 0.383 55.224 54.840 0.001 0.000 0.914 15 L CB 0.058 42.116 42.059 -0.002 0.000 1.193 15 L HN 0.424 nan 8.230 nan 0.000 0.502 16 S N 0.698 116.397 115.700 -0.001 0.000 2.407 16 S HA -0.200 4.270 4.470 0.000 0.000 0.235 16 S C 1.550 176.150 174.600 -0.001 0.000 1.036 16 S CA 1.191 59.390 58.200 -0.002 0.000 1.013 16 S CB -0.293 62.905 63.200 -0.002 0.000 0.820 16 S HN 0.332 nan 8.310 nan 0.000 0.476 17 L N 1.543 122.766 121.223 0.001 0.000 2.628 17 L HA 0.427 4.767 4.340 0.000 0.000 0.229 17 L C -0.077 176.795 176.870 0.003 0.000 1.137 17 L CA -0.002 54.839 54.840 0.001 0.000 0.909 17 L CB 0.081 42.142 42.059 0.002 0.000 1.137 17 L HN 0.175 nan 8.230 nan 0.000 0.470 18 V N 0.109 120.025 119.914 0.003 0.000 2.461 18 V HA 0.199 4.319 4.120 0.000 0.000 0.275 18 V C -0.209 175.887 176.094 0.003 0.000 1.047 18 V CA -0.574 61.729 62.300 0.005 0.000 0.955 18 V CB 1.218 33.045 31.823 0.007 0.000 0.988 18 V HN 0.103 nan 8.190 nan 0.000 0.471 19 D N 5.181 125.584 120.400 0.005 0.000 2.441 19 D HA 0.444 5.084 4.640 0.000 0.000 0.231 19 D C -0.201 176.101 176.300 0.004 0.000 1.073 19 D CA -0.163 53.839 54.000 0.003 0.000 0.850 19 D CB 1.794 42.595 40.800 0.003 0.000 1.062 19 D HN 0.339 nan 8.370 nan 0.000 0.524 20 L N 2.804 124.028 121.223 0.001 0.000 2.439 20 L HA 0.348 4.689 4.340 0.000 0.000 0.261 20 L C -1.813 175.057 176.870 0.000 0.000 1.153 20 L CA -1.656 53.184 54.840 0.001 0.000 0.808 20 L CB 0.168 42.224 42.059 -0.005 0.000 1.126 20 L HN 0.068 nan 8.230 nan 0.000 0.460 21 P HA -0.008 nan 4.420 nan 0.000 0.269 21 P C 0.248 177.546 177.300 -0.002 0.000 1.209 21 P CA -0.157 62.943 63.100 0.000 0.000 0.776 21 P CB 0.623 32.324 31.700 0.001 0.000 0.876 22 E N 1.456 121.655 120.200 -0.002 0.000 2.106 22 E HA -0.165 4.186 4.350 0.000 0.000 0.192 22 E C 1.569 178.167 176.600 -0.004 0.000 0.984 22 E CA 1.403 57.801 56.400 -0.003 0.000 0.806 22 E CB -0.089 29.610 29.700 -0.002 0.000 0.750 22 E HN 0.518 nan 8.360 nan 0.000 0.458 23 S N 0.636 116.334 115.700 -0.004 0.000 2.420 23 S HA -0.205 4.266 4.470 0.000 0.000 0.237 23 S C 1.965 176.561 174.600 -0.007 0.000 1.023 23 S CA 1.139 59.336 58.200 -0.005 0.000 0.991 23 S CB -0.310 62.888 63.200 -0.004 0.000 0.792 23 S HN 0.316 nan 8.310 nan 0.000 0.488 24 L N 1.423 122.641 121.223 -0.008 0.000 2.102 24 L HA 0.336 4.677 4.340 0.000 0.000 0.202 24 L C 2.193 179.054 176.870 -0.015 0.000 1.076 24 L CA 1.205 56.038 54.840 -0.012 0.000 0.761 24 L CB -0.602 41.450 42.059 -0.012 0.000 0.921 24 L HN 0.315 nan 8.230 nan 0.000 0.444 25 I N -0.539 120.023 120.570 -0.012 0.000 2.264 25 I HA -0.350 3.821 4.170 0.000 0.000 0.248 25 I C 2.402 178.512 176.117 -0.011 0.000 1.111 25 I CA 1.290 62.582 61.300 -0.013 0.000 1.382 25 I CB -0.501 37.493 38.000 -0.010 0.000 1.060 25 I HN 0.420 nan 8.210 nan 0.000 0.418 26 Q N 0.402 120.197 119.800 -0.009 0.000 2.308 26 Q HA -0.154 4.186 4.340 0.000 0.000 0.209 26 Q C 1.834 177.829 176.000 -0.009 0.000 0.985 26 Q CA 1.179 56.978 55.803 -0.007 0.000 0.881 26 Q CB -0.032 28.703 28.738 -0.005 0.000 0.917 26 Q HN 0.572 nan 8.270 nan 0.000 0.443 27 L N -0.462 120.752 121.223 -0.015 0.000 2.700 27 L HA 0.090 4.430 4.340 0.000 0.000 0.234 27 L C 1.788 178.638 176.870 -0.032 0.000 1.156 27 L CA -0.254 54.573 54.840 -0.022 0.000 0.946 27 L CB 0.271 42.316 42.059 -0.023 0.000 1.216 27 L HN 0.060 nan 8.230 nan 0.000 0.493 28 S N 0.386 116.070 115.700 -0.027 0.000 2.378 28 S HA -0.253 4.217 4.470 0.000 0.000 0.229 28 S C 1.863 176.437 174.600 -0.044 0.000 1.052 28 S CA 1.746 59.927 58.200 -0.032 0.000 1.084 28 S CB -0.052 63.138 63.200 -0.016 0.000 0.950 28 S HN 0.486 nan 8.310 nan 0.000 0.440 29 E N 0.326 120.509 120.200 -0.027 0.000 2.072 29 E HA -0.092 4.259 4.350 0.000 0.000 0.191 29 E C 2.432 178.943 176.600 -0.149 0.000 0.985 29 E CA 0.567 56.942 56.400 -0.041 0.000 0.801 29 E CB -0.133 29.590 29.700 0.038 0.000 0.750 29 E HN 0.360 nan 8.360 nan 0.000 0.452 30 R N 0.613 121.054 120.500 -0.098 0.000 2.094 30 R HA -0.139 4.201 4.340 0.000 0.000 0.239 30 R C 2.485 178.701 176.300 -0.140 0.000 1.137 30 R CA 1.029 57.064 56.100 -0.109 0.000 0.943 30 R CB -0.899 29.364 30.300 -0.063 0.000 0.850 30 R HN 0.259 nan 8.270 nan 0.000 0.433 31 I N 0.799 121.301 120.570 -0.113 0.000 2.113 31 I HA -0.266 3.904 4.170 0.000 0.000 0.238 31 I C 2.714 178.744 176.117 -0.145 0.000 1.070 31 I CA 1.560 62.797 61.300 -0.104 0.000 1.332 31 I CB -0.586 37.369 38.000 -0.076 0.000 1.044 31 I HN 0.124 nan 8.210 nan 0.000 0.402 32 A N 0.198 122.910 122.820 -0.179 0.000 1.908 32 A HA -0.287 4.033 4.320 0.000 0.000 0.218 32 A C 2.317 179.636 177.584 -0.442 0.000 1.181 32 A CA 2.044 53.959 52.037 -0.204 0.000 0.627 32 A CB -0.788 18.157 19.000 -0.091 0.000 0.818 32 A HN 0.539 nan 8.150 nan 0.000 0.445 33 E N -0.165 119.519 120.200 -0.861 0.000 2.049 33 E HA -0.313 4.038 4.350 0.000 0.000 0.198 33 E C 1.945 178.384 176.600 -0.268 0.000 1.007 33 E CA 1.782 57.588 56.400 -0.991 0.000 0.809 33 E CB -0.269 29.024 29.700 -0.678 0.000 0.749 33 E HN 0.688 nan 8.360 nan 0.000 0.450 34 N N -0.635 117.960 118.700 -0.175 0.000 2.142 34 N HA -0.132 4.608 4.740 0.000 0.000 0.186 34 N C 1.785 177.291 175.510 -0.007 0.000 1.023 34 N CA 1.286 54.301 53.050 -0.058 0.000 0.852 34 N CB 0.076 38.529 38.487 -0.056 0.000 0.998 34 N HN 0.021 nan 8.380 nan 0.000 0.424 35 V N 0.103 120.008 119.914 -0.016 0.000 2.332 35 V HA -0.273 3.847 4.120 0.000 0.000 0.248 35 V C 2.101 178.264 176.094 0.115 0.000 1.055 35 V CA 2.234 64.553 62.300 0.031 0.000 1.038 35 V CB -0.873 30.954 31.823 0.007 0.000 0.651 35 V HN 0.540 nan 8.190 nan 0.000 0.450 36 H N 0.225 119.328 119.070 0.056 0.000 2.353 36 H HA -0.147 4.409 4.556 0.001 0.000 0.300 36 H C 2.285 177.757 175.328 0.240 0.000 1.090 36 H CA 1.916 58.083 56.048 0.199 0.000 1.327 36 H CB 0.089 30.015 29.762 0.274 0.000 1.383 36 H HN 0.355 nan 8.280 nan 0.000 0.508 37 E N 0.103 120.375 120.200 0.120 0.000 2.110 37 E HA -0.121 4.230 4.350 0.000 0.000 0.193 37 E C 2.566 179.150 176.600 -0.026 0.000 0.988 37 E CA 1.057 57.480 56.400 0.040 0.000 0.804 37 E CB -0.369 29.369 29.700 0.063 0.000 0.745 37 E HN 0.397 nan 8.360 nan 0.000 0.458 38 V N 0.405 120.324 119.914 0.008 0.000 2.261 38 V HA -0.231 3.889 4.120 0.000 0.000 0.246 38 V C 2.099 178.188 176.094 -0.008 0.000 1.047 38 V CA 1.942 64.241 62.300 -0.001 0.000 1.015 38 V CB -0.747 31.088 31.823 0.020 0.000 0.642 38 V HN 0.402 nan 8.190 nan 0.000 0.446 39 W N 1.156 122.366 121.300 -0.149 0.000 2.325 39 W HA -0.256 4.404 4.660 0.000 0.000 0.299 39 W C 2.337 178.711 176.519 -0.241 0.000 1.215 39 W CA 2.337 59.572 57.345 -0.184 0.000 1.244 39 W CB -0.319 29.032 29.460 -0.181 0.000 1.140 39 W HN 0.203 nan 8.180 nan 0.000 0.523 40 A N 0.479 123.050 122.820 -0.415 0.000 1.872 40 A HA -0.172 4.148 4.320 0.000 0.000 0.214 40 A C 2.038 179.350 177.584 -0.453 0.000 1.187 40 A CA 1.924 53.564 52.037 -0.662 0.000 0.614 40 A CB -1.059 17.713 19.000 -0.380 0.000 0.826 40 A HN 0.383 nan 8.150 nan 0.000 0.442 41 K N -0.064 120.181 120.400 -0.258 0.000 2.020 41 K HA -0.160 4.160 4.320 0.000 0.000 0.212 41 K C 2.125 178.611 176.600 -0.189 0.000 1.050 41 K CA 1.668 57.855 56.287 -0.166 0.000 0.929 41 K CB -0.481 31.960 32.500 -0.098 0.000 0.714 41 K HN 0.333 nan 8.250 nan 0.000 0.443 42 A N 1.328 124.017 122.820 -0.219 0.000 1.848 42 A HA -0.269 4.051 4.320 0.000 0.000 0.217 42 A C 2.199 179.632 177.584 -0.251 0.000 1.220 42 A CA 2.325 54.240 52.037 -0.205 0.000 0.645 42 A CB -0.946 17.932 19.000 -0.205 0.000 0.842 42 A HN 0.398 nan 8.150 nan 0.000 0.451 43 R N -0.421 119.789 120.500 -0.484 0.000 2.119 43 R HA -0.117 4.223 4.340 0.000 0.000 0.246 43 R C 1.958 178.173 176.300 -0.142 0.000 1.146 43 R CA 1.845 57.648 56.100 -0.495 0.000 0.962 43 R CB -0.728 28.914 30.300 -1.097 0.000 0.863 43 R HN 0.692 nan 8.270 nan 0.000 0.442 44 I N 0.432 120.896 120.570 -0.177 0.000 2.286 44 I HA -0.236 3.934 4.170 0.000 0.000 0.248 44 I C 0.563 176.684 176.117 0.007 0.000 1.115 44 I CA 1.212 62.493 61.300 -0.031 0.000 1.392 44 I CB -0.294 37.669 38.000 -0.062 0.000 1.065 44 I HN 0.097 nan 8.210 nan 0.000 0.418 45 D N 1.417 121.801 120.400 -0.028 0.000 2.396 45 D HA -0.041 4.600 4.640 0.000 0.000 0.255 45 D C 0.327 176.641 176.300 0.023 0.000 1.224 45 D CA 0.658 54.653 54.000 -0.009 0.000 0.894 45 D CB -0.268 40.516 40.800 -0.027 0.000 0.939 45 D HN 0.448 nan 8.370 nan 0.000 0.506 46 E N -1.255 118.989 120.200 0.073 0.000 3.586 46 E HA 0.274 4.624 4.350 0.000 0.000 0.175 46 E C 0.864 177.524 176.600 0.100 0.000 0.980 46 E CA -0.231 56.239 56.400 0.117 0.000 1.391 46 E CB 0.921 30.745 29.700 0.206 0.000 1.101 46 E HN 0.099 nan 8.360 nan 0.000 0.440 47 G N 0.788 109.617 108.800 0.047 0.000 2.196 47 G HA2 -0.306 3.655 3.960 0.000 0.000 0.268 47 G HA3 -0.306 3.655 3.960 0.000 0.000 0.268 47 G C -0.102 174.777 174.900 -0.035 0.000 0.975 47 G CA 0.281 45.370 45.100 -0.020 0.000 0.648 47 G HN 0.321 nan 8.290 nan 0.000 0.538 48 W N 1.194 122.476 121.300 -0.030 0.000 2.190 48 W HA 0.513 5.173 4.660 -0.000 0.000 0.330 48 W C 1.068 177.588 176.519 0.002 0.000 1.299 48 W CA 0.910 58.246 57.345 -0.015 0.000 1.215 48 W CB 0.985 30.405 29.460 -0.067 0.000 1.147 48 W HN 0.510 nan 8.180 nan 0.000 0.563 49 T N -0.405 114.340 114.554 0.317 0.000 2.792 49 T HA 0.282 4.632 4.350 0.000 0.000 0.303 49 T C -1.175 173.709 174.700 0.306 0.000 1.310 49 T CA -1.012 61.233 62.100 0.242 0.000 1.007 49 T CB 1.087 70.039 68.868 0.140 0.000 1.335 49 T HN 0.304 nan 8.240 nan 0.000 0.504 50 Y N 0.655 121.054 120.300 0.165 0.000 2.426 50 Y HA 0.528 5.078 4.550 0.000 0.000 0.344 50 Y C 0.413 176.395 175.900 0.137 0.000 1.256 50 Y CA 1.024 59.227 58.100 0.172 0.000 1.451 50 Y CB 0.318 38.858 38.460 0.134 0.000 1.342 50 Y HN 1.258 nan 8.280 nan 0.000 0.600 51 G N 4.094 112.277 108.800 -1.029 0.000 2.299 51 G HA2 0.061 4.021 3.960 0.000 0.000 0.312 51 G HA3 0.061 4.021 3.960 0.000 0.000 0.312 51 G C -0.395 174.051 174.900 -0.757 0.000 1.654 51 G CA -0.353 44.290 45.100 -0.762 0.000 0.912 51 G HN 0.737 nan 8.290 nan 0.000 0.667 52 E N 0.380 120.243 120.200 -0.562 0.000 2.160 52 E HA -0.073 4.278 4.350 0.000 0.000 0.195 52 E C 0.686 177.205 176.600 -0.136 0.000 0.991 52 E CA 0.909 57.156 56.400 -0.255 0.000 0.810 52 E CB 0.052 29.715 29.700 -0.061 0.000 0.742 52 E HN 0.470 nan 8.360 nan 0.000 0.466 53 K N 0.588 120.910 120.400 -0.130 0.000 2.164 53 K HA 0.268 4.589 4.320 0.000 0.000 0.258 53 K C -0.516 176.030 176.600 -0.091 0.000 0.951 53 K CA -0.772 55.464 56.287 -0.085 0.000 0.844 53 K CB 1.722 34.191 32.500 -0.052 0.000 1.099 53 K HN -0.089 nan 8.250 nan 0.000 0.435 54 R N 1.999 122.438 120.500 -0.101 0.000 2.458 54 R HA -0.065 4.275 4.340 0.000 0.000 0.303 54 R C -0.644 175.661 176.300 0.008 0.000 1.013 54 R CA 0.424 56.467 56.100 -0.094 0.000 1.026 54 R CB 0.263 30.461 30.300 -0.169 0.000 0.948 54 R HN 0.501 nan 8.270 nan 0.000 0.417 55 D N 3.566 124.012 120.400 0.077 0.000 2.517 55 D HA 0.052 4.692 4.640 0.000 0.000 0.301 55 D C 0.068 176.411 176.300 0.071 0.000 1.202 55 D CA -0.320 53.720 54.000 0.067 0.000 0.910 55 D CB 0.730 41.573 40.800 0.072 0.000 1.021 55 D HN 0.633 nan 8.370 nan 0.000 0.499 56 D N 1.119 121.596 120.400 0.129 0.000 2.239 56 D HA -0.206 4.435 4.640 0.000 0.000 0.202 56 D C 1.686 177.960 176.300 -0.044 0.000 0.993 56 D CA 1.239 55.348 54.000 0.181 0.000 0.874 56 D CB 0.349 41.247 40.800 0.163 0.000 0.922 56 D HN 0.383 nan 8.370 nan 0.000 0.464 57 I N -0.100 120.395 120.570 -0.125 0.000 2.141 57 I HA -0.167 4.004 4.170 0.000 0.000 0.236 57 I C 1.827 177.705 176.117 -0.397 0.000 1.071 57 I CA 1.217 62.346 61.300 -0.284 0.000 1.345 57 I CB -0.519 37.248 38.000 -0.389 0.000 1.066 57 I HN 0.173 nan 8.210 nan 0.000 0.406 58 H N 1.412 120.380 119.070 -0.169 0.000 2.536 58 H HA 0.187 4.743 4.556 0.001 0.000 0.276 58 H C -0.016 175.109 175.328 -0.337 0.000 1.019 58 H CA 0.012 55.939 56.048 -0.201 0.000 1.159 58 H CB -0.212 29.473 29.762 -0.128 0.000 1.373 58 H HN 0.188 nan 8.280 nan 0.000 0.584 59 K N 1.314 121.404 120.400 -0.517 0.000 3.244 59 K HA -0.145 4.176 4.320 0.000 0.000 0.270 59 K C -0.649 175.695 176.600 -0.426 0.000 1.016 59 K CA 0.362 55.924 56.287 -1.209 0.000 0.754 59 K CB -0.656 31.007 32.500 -1.395 0.000 1.326 59 K HN 0.170 nan 8.250 nan 0.000 0.465 60 K N 1.638 122.030 120.400 -0.014 0.000 2.449 60 K HA 0.229 4.549 4.320 0.000 0.000 0.257 60 K C -0.819 176.017 176.600 0.394 0.000 0.989 60 K CA -0.632 55.771 56.287 0.192 0.000 0.916 60 K CB 1.220 33.747 32.500 0.046 0.000 1.136 60 K HN 0.213 nan 8.250 nan 0.000 0.439 61 H N 4.610 123.949 119.070 0.448 0.000 2.466 61 H HA 0.223 4.779 4.556 0.001 0.000 0.338 61 H C -1.956 173.534 175.328 0.270 0.000 1.091 61 H CA -1.957 54.307 56.048 0.361 0.000 1.207 61 H CB 2.169 32.141 29.762 0.350 0.000 1.466 61 H HN 0.200 nan 8.280 nan 0.000 0.493 62 P HA 0.002 nan 4.420 nan 0.000 0.242 62 P C 0.622 178.286 177.300 0.608 0.000 1.197 62 P CA 0.453 63.743 63.100 0.318 0.000 0.765 62 P CB 0.065 31.818 31.700 0.090 0.000 0.936 63 C N -0.740 119.057 119.300 0.829 0.000 2.974 63 C HA 0.289 4.750 4.460 0.000 0.000 0.282 63 C C 1.487 176.871 174.990 0.658 0.000 1.292 63 C CA -0.241 59.139 59.018 0.604 0.000 1.710 63 C CB -1.479 26.509 27.740 0.414 0.000 2.036 63 C HN 0.137 nan 8.230 nan 0.000 0.629 64 L N 2.361 123.933 121.223 0.581 0.000 2.672 64 L HA 0.197 4.537 4.340 0.000 0.000 0.238 64 L C 0.210 177.253 176.870 0.288 0.000 1.392 64 L CA 0.141 55.200 54.840 0.366 0.000 1.238 64 L CB -0.698 41.512 42.059 0.252 0.000 1.548 64 L HN 0.260 nan 8.230 nan 0.000 0.423 65 V N -2.497 117.597 119.914 0.301 0.000 3.074 65 V HA 0.693 4.813 4.120 0.000 0.000 0.314 65 V C -2.556 173.679 176.094 0.236 0.000 1.117 65 V CA -2.850 59.535 62.300 0.141 0.000 1.014 65 V CB 1.380 33.210 31.823 0.010 0.000 1.057 65 V HN 0.038 nan 8.190 nan 0.000 0.438 66 P HA 0.058 nan 4.420 nan 0.000 0.266 66 P C 0.110 177.481 177.300 0.118 0.000 1.193 66 P CA 0.307 63.513 63.100 0.176 0.000 0.770 66 P CB 0.128 31.884 31.700 0.093 0.000 0.836 67 Y N 2.701 122.997 120.300 -0.007 0.000 2.151 67 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 67 Y C 1.583 177.394 175.900 -0.148 0.000 1.166 67 Y CA 1.995 59.932 58.100 -0.272 0.000 1.163 67 Y CB -0.501 37.861 38.460 -0.164 0.000 0.974 67 Y HN 0.314 nan 8.280 nan 0.000 0.511 68 D N 0.136 120.536 120.400 -0.001 0.000 2.351 68 D HA -0.134 4.506 4.640 0.000 0.000 0.216 68 D C 1.379 177.596 176.300 -0.139 0.000 0.968 68 D CA 1.308 55.270 54.000 -0.064 0.000 0.899 68 D CB -0.126 40.696 40.800 0.036 0.000 0.907 68 D HN 0.639 nan 8.370 nan 0.000 0.514 69 E N -0.587 119.527 120.200 -0.144 0.000 2.476 69 E HA 0.034 4.384 4.350 0.000 0.000 0.199 69 E C 0.086 176.603 176.600 -0.138 0.000 1.021 69 E CA -0.484 55.848 56.400 -0.113 0.000 0.907 69 E CB 0.632 30.286 29.700 -0.076 0.000 0.974 69 E HN 0.042 nan 8.360 nan 0.000 0.489 70 L N 2.352 123.431 121.223 -0.240 0.000 2.506 70 L HA 0.064 4.404 4.340 0.000 0.000 0.281 70 L C -2.068 174.701 176.870 -0.168 0.000 1.228 70 L CA -1.785 52.921 54.840 -0.223 0.000 0.850 70 L CB -0.478 41.336 42.059 -0.408 0.000 1.110 70 L HN -0.105 nan 8.230 nan 0.000 0.496 71 P HA 0.037 nan 4.420 nan 0.000 0.268 71 P C 0.485 177.731 177.300 -0.089 0.000 1.204 71 P CA -0.182 62.877 63.100 -0.069 0.000 0.768 71 P CB 0.544 32.224 31.700 -0.033 0.000 0.842 72 E N 2.724 122.879 120.200 -0.074 0.000 2.187 72 E HA -0.288 4.062 4.350 0.000 0.000 0.199 72 E C 1.594 178.171 176.600 -0.039 0.000 1.004 72 E CA 1.603 57.964 56.400 -0.065 0.000 0.813 72 E CB -0.385 29.291 29.700 -0.040 0.000 0.736 72 E HN 0.509 nan 8.360 nan 0.000 0.468 73 E N -0.124 120.061 120.200 -0.026 0.000 2.085 73 E HA -0.225 4.125 4.350 0.000 0.000 0.194 73 E C 1.735 178.343 176.600 0.014 0.000 0.994 73 E CA 1.221 57.619 56.400 -0.004 0.000 0.801 73 E CB 0.030 29.724 29.700 -0.010 0.000 0.743 73 E HN 0.317 nan 8.360 nan 0.000 0.453 74 E N 0.575 120.765 120.200 -0.017 0.000 2.106 74 E HA -0.154 4.196 4.350 0.000 0.000 0.192 74 E C 2.044 178.658 176.600 0.024 0.000 0.984 74 E CA 0.839 57.237 56.400 -0.004 0.000 0.806 74 E CB -0.097 29.571 29.700 -0.054 0.000 0.750 74 E HN 0.259 nan 8.360 nan 0.000 0.458 75 K N 0.713 121.073 120.400 -0.066 0.000 2.097 75 K HA -0.139 4.182 4.320 0.000 0.000 0.205 75 K C 2.184 178.820 176.600 0.061 0.000 1.050 75 K CA 1.020 57.278 56.287 -0.047 0.000 0.938 75 K CB -0.050 32.354 32.500 -0.159 0.000 0.718 75 K HN 0.077 nan 8.250 nan 0.000 0.442 76 E N 0.018 120.245 120.200 0.044 0.000 2.038 76 E HA -0.237 4.113 4.350 0.000 0.000 0.195 76 E C 1.830 178.467 176.600 0.060 0.000 1.000 76 E CA 1.388 57.817 56.400 0.048 0.000 0.803 76 E CB -0.170 29.554 29.700 0.041 0.000 0.750 76 E HN 0.286 nan 8.360 nan 0.000 0.448 77 Y N 1.985 122.277 120.300 -0.014 0.000 2.081 77 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 77 Y C 1.751 177.647 175.900 -0.007 0.000 1.163 77 Y CA 2.180 60.269 58.100 -0.018 0.000 1.135 77 Y CB -0.216 38.223 38.460 -0.034 0.000 0.970 77 Y HN 0.052 nan 8.280 nan 0.000 0.498 78 D N -0.267 120.140 120.400 0.011 0.000 2.117 78 D HA -0.156 4.485 4.640 0.000 0.000 0.197 78 D C 2.299 178.545 176.300 -0.090 0.000 0.987 78 D CA 1.528 55.501 54.000 -0.043 0.000 0.829 78 D CB -0.331 40.570 40.800 0.169 0.000 0.961 78 D HN 0.421 nan 8.370 nan 0.000 0.460 79 R N 0.314 120.799 120.500 -0.025 0.000 2.075 79 R HA -0.041 4.299 4.340 0.000 0.000 0.232 79 R C 1.926 178.172 176.300 -0.090 0.000 1.126 79 R CA 0.876 56.954 56.100 -0.037 0.000 0.963 79 R CB -0.139 30.165 30.300 0.006 0.000 0.858 79 R HN 0.159 nan 8.270 nan 0.000 0.435 80 N N -0.071 118.554 118.700 -0.124 0.000 2.142 80 N HA -0.106 4.634 4.740 0.000 0.000 0.186 80 N C 1.724 177.116 175.510 -0.197 0.000 1.023 80 N CA 1.632 54.599 53.050 -0.139 0.000 0.852 80 N CB -0.636 37.779 38.487 -0.119 0.000 0.998 80 N HN 0.126 nan 8.380 nan 0.000 0.424 81 T N 1.525 115.872 114.554 -0.345 0.000 2.684 81 T HA -0.063 4.288 4.350 0.000 0.000 0.267 81 T C 1.171 175.764 174.700 -0.179 0.000 1.036 81 T CA 1.184 63.089 62.100 -0.325 0.000 1.148 81 T CB -0.426 68.155 68.868 -0.478 0.000 0.863 81 T HN 0.408 nan 8.240 nan 0.000 0.436 85 T N 2.456 116.975 114.554 -0.058 0.000 2.684 85 T HA 0.023 4.374 4.350 0.000 0.000 0.267 85 T C 1.939 176.611 174.700 -0.048 0.000 1.036 85 T CA 1.136 63.205 62.100 -0.052 0.000 1.148 85 T CB -0.078 68.755 68.868 -0.060 0.000 0.863 85 T HN 0.211 nan 8.240 nan 0.000 0.436 86 I N -0.029 120.513 120.570 -0.047 0.000 2.546 86 I HA -0.009 4.162 4.170 0.000 0.000 0.255 86 I C 1.363 177.467 176.117 -0.022 0.000 1.163 86 I CA 0.694 61.970 61.300 -0.040 0.000 1.457 86 I CB -0.219 37.758 38.000 -0.038 0.000 1.092 86 I HN 0.123 nan 8.210 nan 0.000 0.434 90 K N 1.179 121.630 120.400 0.086 0.000 2.097 90 K HA -0.188 4.133 4.320 0.000 0.000 0.205 90 K C 1.969 178.628 176.600 0.099 0.000 1.050 90 K CA 2.170 58.520 56.287 0.106 0.000 0.938 90 K CB 0.041 32.576 32.500 0.057 0.000 0.718 90 K HN 0.321 nan 8.250 nan 0.000 0.442 91 K N 0.949 121.393 120.400 0.073 0.000 2.097 91 K HA -0.075 4.246 4.320 0.000 0.000 0.206 91 K C 1.545 178.190 176.600 0.074 0.000 1.049 91 K CA 1.225 57.546 56.287 0.056 0.000 0.933 91 K CB -0.094 32.429 32.500 0.039 0.000 0.717 91 K HN 0.174 nan 8.250 nan 0.000 0.442 92 L N -0.214 121.084 121.223 0.126 0.000 2.650 92 L HA 0.128 4.469 4.340 0.000 0.000 0.235 92 L C 0.718 177.677 176.870 0.148 0.000 1.149 92 L CA 0.465 55.402 54.840 0.163 0.000 0.887 92 L CB -0.257 41.942 42.059 0.234 0.000 1.021 92 L HN 0.620 nan 8.230 nan 0.000 0.441 93 G N -0.601 108.254 108.800 0.092 0.000 2.164 93 G HA2 -0.256 3.705 3.960 0.000 0.000 0.212 93 G HA3 -0.256 3.705 3.960 0.000 0.000 0.212 93 G C -0.241 174.503 174.900 -0.261 0.000 1.031 93 G CA -0.676 44.375 45.100 -0.082 0.000 0.730 93 G HN 0.137 nan 8.290 nan 0.000 0.501 94 F N 0.732 120.680 119.950 -0.004 0.000 2.469 94 F HA 0.624 5.151 4.527 0.000 0.000 0.332 94 F C 1.124 176.921 175.800 -0.005 0.000 1.103 94 F CA -0.996 57.001 58.000 -0.004 0.000 0.979 94 F CB 1.218 40.215 39.000 -0.005 0.000 1.137 94 F HN -0.076 nan 8.300 nan 0.000 0.463 95 R N 3.390 123.969 120.500 0.133 0.000 2.490 95 R HA 0.517 4.857 4.340 0.000 0.000 0.280 95 R C -0.906 175.455 176.300 0.102 0.000 1.077 95 R CA -0.174 55.979 56.100 0.087 0.000 1.065 95 R CB 0.767 31.095 30.300 0.047 0.000 1.003 95 R HN 0.617 nan 8.270 nan 0.000 0.470 96 I N 2.573 123.181 120.570 0.064 0.000 2.468 96 I HA 0.252 4.423 4.170 0.000 0.000 0.284 96 I C -0.680 175.453 176.117 0.026 0.000 1.038 96 I CA -0.218 61.108 61.300 0.043 0.000 1.083 96 I CB 1.826 39.845 38.000 0.033 0.000 1.223 96 I HN 0.469 nan 8.210 nan 0.000 0.443 97 E N 4.997 125.210 120.200 0.021 0.000 2.304 97 E HA 0.288 4.638 4.350 0.000 0.000 0.277 97 E C -1.137 175.468 176.600 0.009 0.000 0.898 97 E CA -1.103 55.305 56.400 0.014 0.000 0.764 97 E CB 2.846 32.555 29.700 0.015 0.000 1.216 97 E HN 0.325 nan 8.360 nan 0.000 0.419 98 K N 2.177 122.580 120.400 0.005 0.000 2.472 98 K HA 0.002 4.322 4.320 0.000 0.000 0.280 98 K C -0.342 176.260 176.600 0.003 0.000 1.028 98 K CA 0.436 56.725 56.287 0.002 0.000 1.045 98 K CB 0.451 32.952 32.500 0.001 0.000 0.902 98 K HN 0.387 nan 8.250 nan 0.000 0.478 99 E N 2.432 122.634 120.200 0.003 0.000 2.392 99 E HA 0.028 4.378 4.350 0.000 0.000 0.259 99 E C -0.657 175.944 176.600 0.002 0.000 1.108 99 E CA 0.078 56.480 56.400 0.003 0.000 0.916 99 E CB 0.753 30.454 29.700 0.003 0.000 0.989 99 E HN 0.632 nan 8.360 nan 0.000 0.432 100 D N 0.000 120.401 120.400 0.002 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 54.001 54.000 0.001 0.000 0.868 100 D CB 0.000 40.801 40.800 0.001 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683