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_D DATA FIRST_RESID 7 DATA SEQUENCE DYIPEPXDLS LVDLPESLIQ LSERIAENVH EVWAKARIDE GWTYGEKRDD DATA SEQUENCE IHKKHPCLVP YDELPEEEKE YDRNTAXNTI KXVKKLGFRI EKE 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 0.000 176.371 176.300 0.119 0.000 2.045 7 D CA 0.000 54.044 54.000 0.074 0.000 0.868 7 D CB 0.000 40.843 40.800 0.072 0.000 0.688 8 Y N 3.731 124.036 120.300 0.008 0.000 2.436 8 Y HA 0.463 5.007 4.550 -0.011 0.000 0.336 8 Y C -0.369 175.537 175.900 0.009 0.000 1.049 8 Y CA -0.346 57.759 58.100 0.009 0.000 1.294 8 Y CB 0.201 38.667 38.460 0.010 0.000 1.179 8 Y HN 0.042 nan 8.280 nan 0.000 0.520 9 I N 10.314 130.819 120.570 -0.108 0.000 2.460 9 I HA 0.391 4.555 4.170 -0.010 0.000 0.277 9 I C -2.505 173.430 176.117 -0.303 0.000 1.057 9 I CA -2.466 58.688 61.300 -0.244 0.000 1.179 9 I CB 0.577 38.537 38.000 -0.067 0.000 1.329 9 I HN 0.555 nan 8.210 nan 0.000 0.478 10 P HA 0.143 nan 4.420 nan 0.000 0.267 10 P C -0.950 176.287 177.300 -0.105 0.000 1.205 10 P CA 0.139 63.054 63.100 -0.308 0.000 0.765 10 P CB 0.506 31.999 31.700 -0.345 0.000 0.828 11 E N 2.951 123.144 120.200 -0.012 0.000 3.132 11 E HA 0.242 4.586 4.350 -0.010 0.000 0.241 11 E C -1.761 174.848 176.600 0.014 0.000 1.196 11 E CA -1.195 55.203 56.400 -0.004 0.000 0.869 11 E CB 0.262 29.965 29.700 0.005 0.000 1.387 11 E HN 0.466 nan 8.360 nan 0.000 0.393 15 L N 2.387 123.609 121.223 -0.002 0.000 2.693 15 L HA 0.091 4.425 4.340 -0.010 0.000 0.235 15 L C 2.226 179.094 176.870 -0.004 0.000 1.127 15 L CA 0.362 55.200 54.840 -0.002 0.000 0.914 15 L CB 0.092 42.148 42.059 -0.005 0.000 1.193 15 L HN 0.412 nan 8.230 nan 0.000 0.502 16 S N 0.447 116.144 115.700 -0.005 0.000 2.420 16 S HA -0.179 4.285 4.470 -0.010 0.000 0.237 16 S C 1.599 176.197 174.600 -0.004 0.000 1.023 16 S CA 1.091 59.288 58.200 -0.005 0.000 0.991 16 S CB -0.250 62.947 63.200 -0.005 0.000 0.792 16 S HN 0.355 nan 8.310 nan 0.000 0.488 17 L N 1.495 122.717 121.223 -0.002 0.000 2.592 17 L HA 0.362 4.696 4.340 -0.010 0.000 0.227 17 L C 0.047 176.917 176.870 0.001 0.000 1.127 17 L CA 0.154 54.994 54.840 -0.000 0.000 0.884 17 L CB 0.111 42.171 42.059 0.000 0.000 1.065 17 L HN 0.159 nan 8.230 nan 0.000 0.457 18 V N 0.370 120.285 119.914 0.002 0.000 2.470 18 V HA 0.088 4.202 4.120 -0.010 0.000 0.276 18 V C -0.297 175.798 176.094 0.002 0.000 1.040 18 V CA -0.356 61.947 62.300 0.004 0.000 1.008 18 V CB 0.616 32.443 31.823 0.006 0.000 0.990 18 V HN 0.089 nan 8.190 nan 0.000 0.477 19 D N 5.280 125.682 120.400 0.004 0.000 2.427 19 D HA 0.462 5.096 4.640 -0.010 0.000 0.226 19 D C -0.077 176.225 176.300 0.004 0.000 1.076 19 D CA -0.148 53.853 54.000 0.002 0.000 0.849 19 D CB 1.535 42.336 40.800 0.002 0.000 1.052 19 D HN 0.359 nan 8.370 nan 0.000 0.515 20 L N 2.779 124.002 121.223 0.001 0.000 2.439 20 L HA 0.361 4.695 4.340 -0.010 0.000 0.261 20 L C -1.770 175.101 176.870 0.001 0.000 1.153 20 L CA -1.674 53.166 54.840 0.001 0.000 0.808 20 L CB 0.142 42.199 42.059 -0.004 0.000 1.126 20 L HN 0.081 nan 8.230 nan 0.000 0.460 21 P HA 0.006 nan 4.420 nan 0.000 0.269 21 P C 0.243 177.542 177.300 -0.002 0.000 1.209 21 P CA -0.154 62.947 63.100 0.001 0.000 0.776 21 P CB 0.624 32.325 31.700 0.002 0.000 0.876 22 E N 1.353 121.552 120.200 -0.002 0.000 2.150 22 E HA -0.170 4.174 4.350 -0.010 0.000 0.193 22 E C 1.549 178.147 176.600 -0.003 0.000 0.985 22 E CA 1.435 57.834 56.400 -0.002 0.000 0.814 22 E CB -0.028 29.671 29.700 -0.002 0.000 0.752 22 E HN 0.537 nan 8.360 nan 0.000 0.466 23 S N 0.441 116.140 115.700 -0.003 0.000 2.419 23 S HA -0.180 4.284 4.470 -0.010 0.000 0.233 23 S C 1.938 176.535 174.600 -0.006 0.000 1.016 23 S CA 0.916 59.114 58.200 -0.003 0.000 0.974 23 S CB -0.207 62.991 63.200 -0.002 0.000 0.786 23 S HN 0.272 nan 8.310 nan 0.000 0.492 24 L N 1.590 122.809 121.223 -0.007 0.000 2.102 24 L HA 0.340 4.674 4.340 -0.010 0.000 0.202 24 L C 2.178 179.040 176.870 -0.012 0.000 1.076 24 L CA 1.197 56.031 54.840 -0.010 0.000 0.761 24 L CB -0.670 41.383 42.059 -0.010 0.000 0.921 24 L HN 0.304 nan 8.230 nan 0.000 0.444 25 I N -0.489 120.075 120.570 -0.010 0.000 2.248 25 I HA -0.367 3.797 4.170 -0.010 0.000 0.248 25 I C 2.379 178.491 176.117 -0.008 0.000 1.107 25 I CA 1.386 62.680 61.300 -0.011 0.000 1.373 25 I CB -0.500 37.495 38.000 -0.008 0.000 1.055 25 I HN 0.438 nan 8.210 nan 0.000 0.418 26 Q N 0.397 120.194 119.800 -0.006 0.000 2.291 26 Q HA -0.113 4.221 4.340 -0.010 0.000 0.206 26 Q C 1.828 177.825 176.000 -0.005 0.000 0.976 26 Q CA 1.075 56.876 55.803 -0.003 0.000 0.875 26 Q CB 0.005 28.741 28.738 -0.003 0.000 0.927 26 Q HN 0.561 nan 8.270 nan 0.000 0.450 27 L N -0.113 121.104 121.223 -0.010 0.000 2.653 27 L HA 0.087 4.421 4.340 -0.010 0.000 0.231 27 L C 1.657 178.513 176.870 -0.024 0.000 1.153 27 L CA -0.230 54.600 54.840 -0.016 0.000 0.933 27 L CB 0.262 42.310 42.059 -0.018 0.000 1.175 27 L HN 0.082 nan 8.230 nan 0.000 0.473 28 S N 0.075 115.763 115.700 -0.019 0.000 2.374 28 S HA -0.193 4.271 4.470 -0.010 0.000 0.227 28 S C 1.849 176.430 174.600 -0.031 0.000 1.037 28 S CA 1.365 59.551 58.200 -0.023 0.000 1.024 28 S CB -0.029 63.164 63.200 -0.010 0.000 0.861 28 S HN 0.462 nan 8.310 nan 0.000 0.456 29 E N 0.617 120.811 120.200 -0.010 0.000 2.072 29 E HA -0.124 4.220 4.350 -0.010 0.000 0.191 29 E C 2.329 178.861 176.600 -0.114 0.000 0.985 29 E CA 0.622 57.022 56.400 -0.001 0.000 0.801 29 E CB -0.157 29.584 29.700 0.069 0.000 0.750 29 E HN 0.374 nan 8.360 nan 0.000 0.452 30 R N 0.641 121.093 120.500 -0.079 0.000 2.073 30 R HA -0.110 4.224 4.340 -0.010 0.000 0.234 30 R C 2.452 178.673 176.300 -0.132 0.000 1.134 30 R CA 1.049 57.090 56.100 -0.098 0.000 0.952 30 R CB -0.185 30.084 30.300 -0.053 0.000 0.850 30 R HN 0.086 nan 8.270 nan 0.000 0.433 31 I N 0.436 120.943 120.570 -0.104 0.000 2.142 31 I HA -0.278 3.886 4.170 -0.010 0.000 0.240 31 I C 2.547 178.581 176.117 -0.138 0.000 1.078 31 I CA 1.476 62.718 61.300 -0.097 0.000 1.343 31 I CB -0.405 37.553 38.000 -0.068 0.000 1.046 31 I HN 0.294 nan 8.210 nan 0.000 0.405 32 A N 0.131 122.848 122.820 -0.171 0.000 1.908 32 A HA -0.297 4.017 4.320 -0.010 0.000 0.218 32 A C 2.312 179.627 177.584 -0.448 0.000 1.181 32 A CA 2.109 54.024 52.037 -0.204 0.000 0.627 32 A CB -0.769 18.173 19.000 -0.097 0.000 0.818 32 A HN 0.543 nan 8.150 nan 0.000 0.445 33 E N -0.210 119.493 120.200 -0.828 0.000 2.058 33 E HA -0.294 4.050 4.350 -0.010 0.000 0.194 33 E C 1.946 178.386 176.600 -0.267 0.000 0.997 33 E CA 1.671 57.498 56.400 -0.955 0.000 0.801 33 E CB -0.264 29.032 29.700 -0.674 0.000 0.746 33 E HN 0.691 nan 8.360 nan 0.000 0.450 34 N N -0.602 117.996 118.700 -0.171 0.000 2.142 34 N HA -0.132 4.602 4.740 -0.010 0.000 0.186 34 N C 1.773 177.278 175.510 -0.009 0.000 1.023 34 N CA 1.262 54.278 53.050 -0.056 0.000 0.852 34 N CB 0.088 38.544 38.487 -0.052 0.000 0.998 34 N HN 0.018 nan 8.380 nan 0.000 0.424 35 V N 0.044 119.946 119.914 -0.020 0.000 2.392 35 V HA -0.259 3.855 4.120 -0.010 0.000 0.249 35 V C 2.073 178.228 176.094 0.102 0.000 1.059 35 V CA 2.184 64.500 62.300 0.026 0.000 1.051 35 V CB -0.843 30.982 31.823 0.004 0.000 0.658 35 V HN 0.542 nan 8.190 nan 0.000 0.455 36 H N 0.153 119.238 119.070 0.025 0.000 2.387 36 H HA -0.132 4.418 4.556 -0.009 0.000 0.299 36 H C 2.276 177.741 175.328 0.228 0.000 1.090 36 H CA 1.804 57.946 56.048 0.157 0.000 1.332 36 H CB 0.146 30.031 29.762 0.206 0.000 1.386 36 H HN 0.348 nan 8.280 nan 0.000 0.516 37 E N 0.106 120.395 120.200 0.148 0.000 2.106 37 E HA -0.106 4.238 4.350 -0.010 0.000 0.192 37 E C 2.534 179.135 176.600 0.002 0.000 0.984 37 E CA 0.930 57.376 56.400 0.076 0.000 0.806 37 E CB -0.254 29.496 29.700 0.082 0.000 0.750 37 E HN 0.389 nan 8.360 nan 0.000 0.458 38 V N 0.458 120.388 119.914 0.026 0.000 2.244 38 V HA -0.229 3.885 4.120 -0.010 0.000 0.244 38 V C 2.098 178.195 176.094 0.005 0.000 1.042 38 V CA 1.963 64.270 62.300 0.012 0.000 1.006 38 V CB -0.737 31.104 31.823 0.029 0.000 0.641 38 V HN 0.396 nan 8.190 nan 0.000 0.446 39 W N 1.174 122.387 121.300 -0.145 0.000 2.318 39 W HA -0.293 4.355 4.660 -0.020 0.000 0.313 39 W C 2.395 178.767 176.519 -0.244 0.000 1.221 39 W CA 2.602 59.834 57.345 -0.188 0.000 1.266 39 W CB -0.448 28.890 29.460 -0.203 0.000 1.150 39 W HN 0.208 nan 8.180 nan 0.000 0.496 40 A N 0.691 123.309 122.820 -0.337 0.000 1.877 40 A HA -0.244 4.070 4.320 -0.010 0.000 0.216 40 A C 2.092 179.409 177.584 -0.445 0.000 1.186 40 A CA 2.212 53.873 52.037 -0.627 0.000 0.620 40 A CB -1.183 17.619 19.000 -0.330 0.000 0.822 40 A HN 0.458 nan 8.150 nan 0.000 0.443 41 K N -0.150 120.105 120.400 -0.242 0.000 2.032 41 K HA -0.128 4.186 4.320 -0.010 0.000 0.209 41 K C 2.121 178.612 176.600 -0.182 0.000 1.048 41 K CA 1.556 57.748 56.287 -0.159 0.000 0.927 41 K CB -0.433 32.015 32.500 -0.086 0.000 0.712 41 K HN 0.321 nan 8.250 nan 0.000 0.441 42 A N 1.430 124.119 122.820 -0.218 0.000 1.851 42 A HA -0.192 4.122 4.320 -0.010 0.000 0.216 42 A C 2.213 179.651 177.584 -0.243 0.000 1.195 42 A CA 1.888 53.808 52.037 -0.194 0.000 0.622 42 A CB -0.711 18.182 19.000 -0.179 0.000 0.831 42 A HN 0.353 nan 8.150 nan 0.000 0.444 43 R N -0.321 119.889 120.500 -0.483 0.000 2.103 43 R HA -0.067 4.268 4.340 -0.010 0.000 0.242 43 R C 1.896 178.103 176.300 -0.155 0.000 1.142 43 R CA 1.706 57.499 56.100 -0.512 0.000 0.960 43 R CB -0.674 28.933 30.300 -1.155 0.000 0.858 43 R HN 0.648 nan 8.270 nan 0.000 0.439 44 I N 0.419 120.875 120.570 -0.189 0.000 2.361 44 I HA -0.222 3.942 4.170 -0.010 0.000 0.251 44 I C 0.505 176.623 176.117 0.001 0.000 1.133 44 I CA 1.193 62.467 61.300 -0.043 0.000 1.413 44 I CB -0.207 37.752 38.000 -0.068 0.000 1.073 44 I HN 0.103 nan 8.210 nan 0.000 0.424 45 D N 1.194 121.576 120.400 -0.028 0.000 2.346 45 D HA -0.031 4.603 4.640 -0.010 0.000 0.248 45 D C 0.425 176.739 176.300 0.024 0.000 1.173 45 D CA 0.582 54.577 54.000 -0.008 0.000 0.878 45 D CB -0.175 40.610 40.800 -0.025 0.000 0.919 45 D HN 0.425 nan 8.370 nan 0.000 0.513 46 E N -1.010 119.237 120.200 0.077 0.000 3.191 46 E HA 0.279 4.623 4.350 -0.010 0.000 0.192 46 E C 0.951 177.607 176.600 0.094 0.000 0.972 46 E CA -0.272 56.205 56.400 0.128 0.000 1.266 46 E CB 0.951 30.805 29.700 0.257 0.000 1.076 46 E HN 0.123 nan 8.360 nan 0.000 0.462 47 G N 0.971 109.796 108.800 0.042 0.000 2.228 47 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.270 47 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.270 47 G C -0.007 174.877 174.900 -0.026 0.000 0.976 47 G CA 0.380 45.465 45.100 -0.024 0.000 0.636 47 G HN 0.331 nan 8.290 nan 0.000 0.542 48 W N 1.314 122.592 121.300 -0.036 0.000 2.170 48 W HA 0.476 5.132 4.660 -0.007 0.000 0.342 48 W C 1.107 177.621 176.519 -0.008 0.000 1.294 48 W CA 1.010 58.342 57.345 -0.022 0.000 1.246 48 W CB 0.735 30.152 29.460 -0.072 0.000 1.156 48 W HN 0.559 nan 8.180 nan 0.000 0.572 49 T N -0.271 114.468 114.554 0.307 0.000 2.821 49 T HA 0.236 4.580 4.350 -0.010 0.000 0.306 49 T C -1.256 173.610 174.700 0.277 0.000 1.313 49 T CA -1.070 61.163 62.100 0.223 0.000 1.012 49 T CB 0.753 69.702 68.868 0.134 0.000 1.298 49 T HN 0.284 nan 8.240 nan 0.000 0.502 50 Y N 1.718 122.109 120.300 0.152 0.000 2.729 50 Y HA 0.439 4.983 4.550 -0.011 0.000 0.331 50 Y C 0.490 176.475 175.900 0.141 0.000 1.208 50 Y CA 0.414 58.610 58.100 0.160 0.000 1.521 50 Y CB -0.321 38.210 38.460 0.119 0.000 1.233 50 Y HN 1.011 nan 8.280 nan 0.000 0.539 51 G N 5.148 113.684 108.800 -0.440 0.000 2.400 51 G HA2 0.192 4.146 3.960 -0.010 0.000 0.333 51 G HA3 0.192 4.146 3.960 -0.010 0.000 0.333 51 G C 0.159 174.569 174.900 -0.818 0.000 1.143 51 G CA -0.555 44.257 45.100 -0.480 0.000 0.914 51 G HN 0.795 nan 8.290 nan 0.000 0.480 52 E N 0.326 120.214 120.200 -0.520 0.000 2.051 52 E HA -0.054 4.290 4.350 -0.010 0.000 0.192 52 E C 0.625 177.131 176.600 -0.157 0.000 0.991 52 E CA 1.061 57.277 56.400 -0.306 0.000 0.799 52 E CB 0.114 29.733 29.700 -0.134 0.000 0.748 52 E HN 0.445 nan 8.360 nan 0.000 0.449 53 K N -0.438 119.886 120.400 -0.127 0.000 2.346 53 K HA 0.348 4.662 4.320 -0.010 0.000 0.238 53 K C -0.477 176.075 176.600 -0.081 0.000 1.039 53 K CA -0.941 55.300 56.287 -0.077 0.000 0.861 53 K CB 1.453 33.925 32.500 -0.047 0.000 1.278 53 K HN -0.145 nan 8.250 nan 0.000 0.460 54 R N 1.707 122.156 120.500 -0.085 0.000 2.401 54 R HA 0.012 4.346 4.340 -0.010 0.000 0.299 54 R C -1.059 175.246 176.300 0.008 0.000 1.064 54 R CA 0.395 56.441 56.100 -0.090 0.000 1.000 54 R CB 0.347 30.536 30.300 -0.184 0.000 0.973 54 R HN 0.564 nan 8.270 nan 0.000 0.438 55 D N 3.629 124.082 120.400 0.088 0.000 2.346 55 D HA 0.086 4.720 4.640 -0.010 0.000 0.255 55 D C -0.424 175.926 176.300 0.083 0.000 1.276 55 D CA -0.419 53.634 54.000 0.088 0.000 0.941 55 D CB 1.271 42.127 40.800 0.094 0.000 1.199 55 D HN 0.518 nan 8.370 nan 0.000 0.537 56 D N 1.757 122.212 120.400 0.092 0.000 2.265 56 D HA -0.131 4.503 4.640 -0.010 0.000 0.208 56 D C 1.623 177.837 176.300 -0.145 0.000 0.977 56 D CA 0.730 54.785 54.000 0.092 0.000 0.871 56 D CB 0.507 41.382 40.800 0.124 0.000 0.925 56 D HN 0.391 nan 8.370 nan 0.000 0.485 57 I N -0.572 119.883 120.570 -0.191 0.000 2.729 57 I HA -0.047 4.117 4.170 -0.010 0.000 0.256 57 I C 1.296 177.174 176.117 -0.398 0.000 1.115 57 I CA 0.907 62.021 61.300 -0.309 0.000 1.446 57 I CB -0.120 37.677 38.000 -0.337 0.000 1.176 57 I HN 0.059 nan 8.210 nan 0.000 0.446 58 H N 2.192 121.149 119.070 -0.190 0.000 2.562 58 H HA 0.130 4.680 4.556 -0.010 0.000 0.272 58 H C -0.039 175.116 175.328 -0.289 0.000 1.019 58 H CA 0.175 56.111 56.048 -0.187 0.000 1.160 58 H CB -0.346 29.346 29.762 -0.116 0.000 1.334 58 H HN 0.229 nan 8.280 nan 0.000 0.611 59 K N 1.443 121.570 120.400 -0.454 0.000 4.405 59 K HA -0.190 4.124 4.320 -0.010 0.000 0.287 59 K C -0.574 175.863 176.600 -0.273 0.000 0.905 59 K CA 0.582 56.288 56.287 -0.970 0.000 0.867 59 K CB -0.733 31.123 32.500 -1.073 0.000 1.652 59 K HN 0.388 nan 8.250 nan 0.000 0.435 60 K N 2.034 122.472 120.400 0.063 0.000 2.668 60 K HA 0.214 4.528 4.320 -0.010 0.000 0.246 60 K C -1.137 175.701 176.600 0.397 0.000 0.976 60 K CA -0.833 55.598 56.287 0.240 0.000 0.902 60 K CB 1.535 34.070 32.500 0.060 0.000 1.172 60 K HN 0.223 nan 8.250 nan 0.000 0.452 61 H N 4.377 123.688 119.070 0.402 0.000 2.489 61 H HA 0.239 4.791 4.556 -0.006 0.000 0.343 61 H C -2.140 173.335 175.328 0.246 0.000 1.086 61 H CA -2.147 54.093 56.048 0.319 0.000 1.198 61 H CB 2.095 32.024 29.762 0.279 0.000 1.490 61 H HN 0.268 nan 8.280 nan 0.000 0.504 62 P HA 0.003 nan 4.420 nan 0.000 0.239 62 P C 0.561 178.199 177.300 0.562 0.000 1.184 62 P CA 0.482 63.799 63.100 0.361 0.000 0.760 62 P CB -0.038 31.751 31.700 0.148 0.000 0.884 63 C N -1.083 118.664 119.300 0.744 0.000 3.183 63 C HA 0.284 4.738 4.460 -0.010 0.000 0.285 63 C C 1.467 176.802 174.990 0.575 0.000 1.313 63 C CA -0.242 59.084 59.018 0.514 0.000 1.711 63 C CB -1.174 26.749 27.740 0.305 0.000 2.135 63 C HN 0.138 nan 8.230 nan 0.000 0.651 64 L N 2.482 124.006 121.223 0.503 0.000 2.672 64 L HA 0.200 4.534 4.340 -0.010 0.000 0.238 64 L C 0.244 177.281 176.870 0.277 0.000 1.392 64 L CA 0.176 55.208 54.840 0.320 0.000 1.238 64 L CB -0.768 41.407 42.059 0.193 0.000 1.548 64 L HN 0.267 nan 8.230 nan 0.000 0.423 65 V N -2.417 117.673 119.914 0.294 0.000 3.074 65 V HA 0.702 4.816 4.120 -0.010 0.000 0.314 65 V C -2.583 173.652 176.094 0.234 0.000 1.117 65 V CA -2.802 59.587 62.300 0.147 0.000 1.014 65 V CB 1.494 33.326 31.823 0.016 0.000 1.057 65 V HN 0.038 nan 8.190 nan 0.000 0.438 66 P HA 0.066 nan 4.420 nan 0.000 0.266 66 P C 0.056 177.407 177.300 0.085 0.000 1.193 66 P CA 0.323 63.518 63.100 0.158 0.000 0.770 66 P CB 0.123 31.870 31.700 0.079 0.000 0.836 67 Y N 2.758 123.015 120.300 -0.073 0.000 2.102 67 Y HA -0.331 4.217 4.550 -0.003 0.000 0.280 67 Y C 1.648 177.445 175.900 -0.172 0.000 1.178 67 Y CA 2.114 60.020 58.100 -0.324 0.000 1.146 67 Y CB -0.634 37.700 38.460 -0.209 0.000 0.968 67 Y HN 0.338 nan 8.280 nan 0.000 0.504 68 D N 0.074 120.452 120.400 -0.037 0.000 2.311 68 D HA -0.157 4.477 4.640 -0.010 0.000 0.212 68 D C 1.447 177.650 176.300 -0.163 0.000 0.972 68 D CA 1.491 55.432 54.000 -0.099 0.000 0.887 68 D CB -0.178 40.626 40.800 0.007 0.000 0.915 68 D HN 0.640 nan 8.370 nan 0.000 0.497 69 E N -0.598 119.508 120.200 -0.157 0.000 2.481 69 E HA 0.035 4.379 4.350 -0.010 0.000 0.198 69 E C 0.098 176.611 176.600 -0.145 0.000 1.027 69 E CA -0.486 55.840 56.400 -0.123 0.000 0.900 69 E CB 0.577 30.227 29.700 -0.082 0.000 0.993 69 E HN 0.050 nan 8.360 nan 0.000 0.482 70 L N 2.292 123.368 121.223 -0.246 0.000 2.483 70 L HA 0.090 4.424 4.340 -0.010 0.000 0.276 70 L C -2.099 174.667 176.870 -0.173 0.000 1.213 70 L CA -1.984 52.723 54.840 -0.223 0.000 0.843 70 L CB -0.300 41.522 42.059 -0.394 0.000 1.107 70 L HN -0.120 nan 8.230 nan 0.000 0.487 71 P HA 0.002 nan 4.420 nan 0.000 0.264 71 P C 0.451 177.695 177.300 -0.093 0.000 1.193 71 P CA -0.057 63.000 63.100 -0.072 0.000 0.763 71 P CB 0.543 32.222 31.700 -0.035 0.000 0.810 72 E N 3.781 123.934 120.200 -0.079 0.000 2.086 72 E HA -0.291 4.054 4.350 -0.010 0.000 0.200 72 E C 1.626 178.200 176.600 -0.043 0.000 1.012 72 E CA 1.933 58.290 56.400 -0.071 0.000 0.812 72 E CB -0.357 29.315 29.700 -0.046 0.000 0.743 72 E HN 0.562 nan 8.360 nan 0.000 0.453 73 E N 0.200 120.385 120.200 -0.025 0.000 2.204 73 E HA -0.227 4.117 4.350 -0.010 0.000 0.195 73 E C 1.588 178.199 176.600 0.017 0.000 0.990 73 E CA 1.140 57.541 56.400 0.001 0.000 0.821 73 E CB -0.259 29.441 29.700 0.001 0.000 0.750 73 E HN 0.320 nan 8.360 nan 0.000 0.477 74 E N 1.507 121.696 120.200 -0.019 0.000 2.107 74 E HA -0.066 4.278 4.350 -0.010 0.000 0.191 74 E C 1.976 178.593 176.600 0.028 0.000 0.982 74 E CA 0.806 57.196 56.400 -0.017 0.000 0.809 74 E CB -0.078 29.581 29.700 -0.068 0.000 0.756 74 E HN 0.389 nan 8.360 nan 0.000 0.459 75 K N 0.706 121.076 120.400 -0.050 0.000 2.097 75 K HA -0.124 4.190 4.320 -0.010 0.000 0.205 75 K C 2.160 178.810 176.600 0.083 0.000 1.050 75 K CA 1.015 57.288 56.287 -0.024 0.000 0.938 75 K CB -0.040 32.364 32.500 -0.159 0.000 0.718 75 K HN 0.118 nan 8.250 nan 0.000 0.442 76 E N 0.125 120.358 120.200 0.056 0.000 2.038 76 E HA -0.242 4.102 4.350 -0.010 0.000 0.195 76 E C 1.864 178.508 176.600 0.073 0.000 1.000 76 E CA 1.476 57.910 56.400 0.056 0.000 0.803 76 E CB -0.229 29.497 29.700 0.042 0.000 0.750 76 E HN 0.314 nan 8.360 nan 0.000 0.448 77 Y N 2.173 122.467 120.300 -0.011 0.000 2.081 77 Y HA -0.323 4.219 4.550 -0.012 0.000 0.280 77 Y C 1.770 177.666 175.900 -0.007 0.000 1.163 77 Y CA 2.106 60.197 58.100 -0.015 0.000 1.135 77 Y CB -0.116 38.327 38.460 -0.028 0.000 0.970 77 Y HN 0.013 nan 8.280 nan 0.000 0.498 78 D N -0.180 120.324 120.400 0.174 0.000 2.117 78 D HA -0.157 4.477 4.640 -0.010 0.000 0.197 78 D C 2.276 178.571 176.300 -0.010 0.000 0.987 78 D CA 1.526 55.582 54.000 0.092 0.000 0.829 78 D CB -0.349 40.589 40.800 0.230 0.000 0.961 78 D HN 0.424 nan 8.370 nan 0.000 0.460 79 R N 0.329 120.844 120.500 0.025 0.000 2.081 79 R HA -0.057 4.277 4.340 -0.010 0.000 0.235 79 R C 1.898 178.159 176.300 -0.065 0.000 1.131 79 R CA 0.945 57.041 56.100 -0.007 0.000 0.960 79 R CB -0.169 30.145 30.300 0.024 0.000 0.856 79 R HN 0.172 nan 8.270 nan 0.000 0.436 80 N N -0.152 118.487 118.700 -0.102 0.000 2.142 80 N HA -0.096 4.638 4.740 -0.010 0.000 0.186 80 N C 1.690 177.085 175.510 -0.193 0.000 1.023 80 N CA 1.544 54.513 53.050 -0.136 0.000 0.852 80 N CB -0.546 37.858 38.487 -0.138 0.000 0.998 80 N HN 0.141 nan 8.380 nan 0.000 0.424 81 T N 1.216 115.583 114.554 -0.311 0.000 2.720 81 T HA -0.015 4.329 4.350 -0.010 0.000 0.268 81 T C 1.144 175.751 174.700 -0.156 0.000 1.037 81 T CA 1.093 63.016 62.100 -0.295 0.000 1.144 81 T CB -0.292 68.339 68.868 -0.395 0.000 0.864 81 T HN 0.363 nan 8.240 nan 0.000 0.444 85 T N 2.221 116.742 114.554 -0.056 0.000 2.746 85 T HA 0.077 4.421 4.350 -0.010 0.000 0.267 85 T C 1.978 176.652 174.700 -0.044 0.000 1.039 85 T CA 1.185 63.256 62.100 -0.048 0.000 1.142 85 T CB -0.060 68.776 68.868 -0.054 0.000 0.866 85 T HN 0.184 nan 8.240 nan 0.000 0.444 86 I N -0.107 120.437 120.570 -0.043 0.000 2.406 86 I HA -0.000 4.164 4.170 -0.010 0.000 0.249 86 I C 1.410 177.515 176.117 -0.019 0.000 1.122 86 I CA 0.682 61.959 61.300 -0.038 0.000 1.431 86 I CB -0.188 37.790 38.000 -0.036 0.000 1.087 86 I HN 0.098 nan 8.210 nan 0.000 0.424 90 K N 1.718 122.175 120.400 0.094 0.000 2.032 90 K HA -0.190 4.124 4.320 -0.010 0.000 0.209 90 K C 1.864 178.523 176.600 0.098 0.000 1.048 90 K CA 2.479 58.830 56.287 0.106 0.000 0.927 90 K CB -0.280 32.253 32.500 0.055 0.000 0.712 90 K HN 0.310 nan 8.250 nan 0.000 0.441 91 K N 0.323 120.765 120.400 0.071 0.000 2.074 91 K HA -0.072 4.242 4.320 -0.010 0.000 0.209 91 K C 1.481 178.123 176.600 0.069 0.000 1.048 91 K CA 1.538 57.858 56.287 0.054 0.000 0.926 91 K CB -0.202 32.322 32.500 0.039 0.000 0.713 91 K HN 0.220 nan 8.250 nan 0.000 0.444 92 L N -0.653 120.644 121.223 0.124 0.000 2.650 92 L HA 0.139 4.473 4.340 -0.010 0.000 0.235 92 L C 0.786 177.711 176.870 0.091 0.000 1.149 92 L CA 0.399 55.327 54.840 0.147 0.000 0.887 92 L CB -0.113 42.087 42.059 0.236 0.000 1.021 92 L HN 0.569 nan 8.230 nan 0.000 0.441 93 G N -0.663 108.164 108.800 0.045 0.000 2.167 93 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.194 93 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.194 93 G C -0.216 174.497 174.900 -0.313 0.000 1.027 93 G CA -0.700 44.322 45.100 -0.130 0.000 0.717 93 G HN 0.137 nan 8.290 nan 0.000 0.501 94 F N 0.678 120.626 119.950 -0.004 0.000 2.469 94 F HA 0.625 5.152 4.527 -0.000 0.000 0.332 94 F C 1.126 176.923 175.800 -0.005 0.000 1.103 94 F CA -0.950 57.047 58.000 -0.004 0.000 0.979 94 F CB 1.252 40.249 39.000 -0.005 0.000 1.137 94 F HN -0.079 nan 8.300 nan 0.000 0.463 95 R N 3.537 124.126 120.500 0.149 0.000 2.438 95 R HA 0.529 4.863 4.340 -0.010 0.000 0.287 95 R C -0.910 175.454 176.300 0.106 0.000 1.077 95 R CA -0.213 55.944 56.100 0.095 0.000 1.034 95 R CB 0.756 31.088 30.300 0.054 0.000 0.993 95 R HN 0.602 nan 8.270 nan 0.000 0.459 96 I N 2.772 123.383 120.570 0.067 0.000 2.439 96 I HA 0.270 4.434 4.170 -0.010 0.000 0.283 96 I C -0.570 175.563 176.117 0.027 0.000 1.023 96 I CA -0.323 61.002 61.300 0.043 0.000 1.100 96 I CB 1.793 39.811 38.000 0.030 0.000 1.238 96 I HN 0.480 nan 8.210 nan 0.000 0.445 97 E N 5.113 125.326 120.200 0.021 0.000 2.308 97 E HA 0.317 4.661 4.350 -0.010 0.000 0.275 97 E C -1.097 175.508 176.600 0.009 0.000 0.890 97 E CA -1.095 55.314 56.400 0.014 0.000 0.754 97 E CB 3.036 32.746 29.700 0.016 0.000 1.207 97 E HN 0.356 nan 8.360 nan 0.000 0.426 98 K N 2.066 122.469 120.400 0.005 0.000 2.448 98 K HA 0.028 4.342 4.320 -0.010 0.000 0.278 98 K C -0.256 176.346 176.600 0.004 0.000 1.009 98 K CA 0.481 56.770 56.287 0.003 0.000 0.995 98 K CB 0.580 33.081 32.500 0.001 0.000 0.917 98 K HN 0.407 nan 8.250 nan 0.000 0.481 99 E N 0.000 120.202 120.200 0.003 0.000 2.725 99 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 99 E CA 0.000 56.402 56.400 0.003 0.000 0.976 99 E CB 0.000 29.702 29.700 0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440