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 3kp0_1_F DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.340 176.300 0.066 0.000 2.045 6 D CA 0.000 54.033 54.000 0.055 0.000 0.868 6 D CB 0.000 40.844 40.800 0.074 0.000 0.688 7 F N 2.297 122.247 119.950 -0.000 0.000 2.154 7 F HA -0.083 4.444 4.527 0.000 0.000 0.301 7 F C 1.899 177.693 175.800 -0.010 0.000 1.087 7 F CA 1.846 59.843 58.000 -0.005 0.000 1.274 7 F CB -0.046 38.949 39.000 -0.008 0.000 1.009 7 F HN 0.021 nan 8.300 nan 0.000 0.485 8 Q N 0.263 119.939 119.800 -0.206 0.000 2.297 8 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 8 Q C 2.108 177.969 176.000 -0.232 0.000 0.962 8 Q CA 1.150 56.781 55.803 -0.287 0.000 0.879 8 Q CB -0.276 28.420 28.738 -0.069 0.000 0.947 8 Q HN 0.639 nan 8.270 nan 0.000 0.462 9 Q N 0.032 119.745 119.800 -0.145 0.000 2.107 9 Q HA 0.020 4.360 4.340 0.000 0.000 0.195 9 Q C 2.026 177.966 176.000 -0.099 0.000 0.964 9 Q CA 0.506 56.253 55.803 -0.094 0.000 0.833 9 Q CB -0.040 28.676 28.738 -0.037 0.000 0.910 9 Q HN 0.354 nan 8.270 nan 0.000 0.465 10 R N 1.203 121.646 120.500 -0.094 0.000 2.200 10 R HA -0.125 4.215 4.340 0.000 0.000 0.234 10 R C 2.146 178.387 176.300 -0.099 0.000 1.127 10 R CA 1.310 57.391 56.100 -0.032 0.000 0.989 10 R CB -0.363 29.948 30.300 0.019 0.000 0.869 10 R HN 0.239 nan 8.270 nan 0.000 0.459 11 R N 0.541 120.851 120.500 -0.317 0.000 2.313 11 R HA 0.208 4.548 4.340 0.000 0.000 0.199 11 R C 1.822 177.884 176.300 -0.397 0.000 0.958 11 R CA 0.752 56.583 56.100 -0.448 0.000 1.047 11 R CB -0.027 29.861 30.300 -0.687 0.000 0.955 11 R HN 0.045 nan 8.270 nan 0.000 0.481 12 A N 2.690 125.381 122.820 -0.215 0.000 1.948 12 A HA -0.233 4.087 4.320 0.000 0.000 0.220 12 A C 1.764 179.302 177.584 -0.078 0.000 1.177 12 A CA 1.669 53.641 52.037 -0.108 0.000 0.636 12 A CB -0.908 18.082 19.000 -0.016 0.000 0.815 12 A HN 0.771 nan 8.150 nan 0.000 0.449 13 H N -1.648 117.391 119.070 -0.051 0.000 2.539 13 H HA 0.289 4.845 4.556 0.000 0.000 0.267 13 H C 1.491 176.806 175.328 -0.022 0.000 0.982 13 H CA 0.693 56.723 56.048 -0.030 0.000 1.146 13 H CB -0.362 29.387 29.762 -0.022 0.000 1.382 13 H HN 0.470 nan 8.280 nan 0.000 0.577 14 L N 0.280 121.241 121.223 -0.436 0.000 2.357 14 L HA 0.206 4.546 4.340 0.000 0.000 0.211 14 L C 2.915 179.709 176.870 -0.127 0.000 1.075 14 L CA 0.589 55.273 54.840 -0.261 0.000 0.830 14 L CB -0.280 41.589 42.059 -0.317 0.000 0.996 14 L HN 0.245 nan 8.230 nan 0.000 0.467 15 A N 1.123 123.862 122.820 -0.135 0.000 1.954 15 A HA -0.258 4.062 4.320 0.000 0.000 0.222 15 A C 1.641 179.201 177.584 -0.041 0.000 1.199 15 A CA 2.321 54.310 52.037 -0.081 0.000 0.657 15 A CB -0.566 18.386 19.000 -0.080 0.000 0.823 15 A HN 0.525 nan 8.150 nan 0.000 0.463 16 N N -0.454 118.229 118.700 -0.028 0.000 2.235 16 N HA 0.238 4.978 4.740 0.000 0.000 0.209 16 N C -0.311 175.200 175.510 0.000 0.000 1.122 16 N CA 0.005 53.049 53.050 -0.010 0.000 0.845 16 N CB 0.155 38.639 38.487 -0.004 0.000 1.004 16 N HN 0.436 nan 8.380 nan 0.000 0.499 17 L N 1.448 122.671 121.223 -0.000 0.000 2.397 17 L HA 0.169 4.509 4.340 0.000 0.000 0.271 17 L C 1.165 178.042 176.870 0.011 0.000 1.148 17 L CA -0.330 54.517 54.840 0.013 0.000 0.825 17 L CB 0.688 42.759 42.059 0.019 0.000 1.117 17 L HN 0.102 nan 8.230 nan 0.000 0.456 18 S N 0.796 116.506 115.700 0.017 0.000 2.598 18 S HA 0.010 4.480 4.470 0.000 0.000 0.256 18 S C 0.672 175.282 174.600 0.017 0.000 1.350 18 S CA -0.675 57.534 58.200 0.015 0.000 0.984 18 S CB 0.817 64.027 63.200 0.018 0.000 0.930 18 S HN 0.590 nan 8.310 nan 0.000 0.577 19 D N 0.754 121.162 120.400 0.013 0.000 2.178 19 D HA -0.052 4.588 4.640 0.000 0.000 0.202 19 D C 1.670 177.985 176.300 0.025 0.000 0.974 19 D CA 1.166 55.172 54.000 0.010 0.000 0.841 19 D CB -0.222 40.580 40.800 0.003 0.000 0.953 19 D HN 0.610 nan 8.370 nan 0.000 0.478 20 E N 0.936 121.156 120.200 0.033 0.000 2.152 20 E HA -0.073 4.277 4.350 0.000 0.000 0.192 20 E C 1.930 178.569 176.600 0.064 0.000 0.983 20 E CA 0.522 56.953 56.400 0.051 0.000 0.818 20 E CB -0.120 29.607 29.700 0.044 0.000 0.758 20 E HN 0.393 nan 8.360 nan 0.000 0.467 21 E N 0.055 120.286 120.200 0.051 0.000 2.047 21 E HA -0.152 4.198 4.350 0.000 0.000 0.191 21 E C 1.872 178.514 176.600 0.071 0.000 0.987 21 E CA 0.718 57.153 56.400 0.058 0.000 0.799 21 E CB -0.109 29.618 29.700 0.044 0.000 0.752 21 E HN 0.089 nan 8.360 nan 0.000 0.449 22 L N 1.427 122.684 121.223 0.056 0.000 2.141 22 L HA -0.204 4.136 4.340 0.000 0.000 0.209 22 L C 2.390 179.309 176.870 0.083 0.000 1.094 22 L CA 1.723 56.597 54.840 0.058 0.000 0.763 22 L CB -0.440 41.634 42.059 0.024 0.000 0.908 22 L HN 0.097 nan 8.230 nan 0.000 0.437 23 Q N -1.181 118.666 119.800 0.079 0.000 1.967 23 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 23 Q C 2.019 178.174 176.000 0.258 0.000 0.985 23 Q CA 2.860 58.741 55.803 0.131 0.000 0.839 23 Q CB -0.424 28.404 28.738 0.150 0.000 0.906 23 Q HN 0.447 nan 8.270 nan 0.000 0.423 24 T N 0.623 115.313 114.554 0.226 0.000 2.680 24 T HA -0.288 4.062 4.350 0.000 0.000 0.268 24 T C 1.682 176.508 174.700 0.210 0.000 1.033 24 T CA 1.860 64.099 62.100 0.231 0.000 1.152 24 T CB -0.365 68.591 68.868 0.146 0.000 0.859 24 T HN 0.377 nan 8.240 nan 0.000 0.452 25 R N -0.297 120.298 120.500 0.159 0.000 2.073 25 R HA -0.080 4.260 4.340 0.000 0.000 0.234 25 R C 2.188 178.553 176.300 0.108 0.000 1.134 25 R CA 1.502 57.675 56.100 0.123 0.000 0.952 25 R CB -0.645 29.718 30.300 0.106 0.000 0.850 25 R HN 0.397 nan 8.270 nan 0.000 0.433 26 F N -0.032 119.877 119.950 -0.067 0.000 2.063 26 F HA -0.267 4.260 4.527 0.000 0.000 0.298 26 F C 1.488 177.128 175.800 -0.267 0.000 1.109 26 F CA 2.169 60.026 58.000 -0.239 0.000 1.212 26 F CB -0.369 38.381 39.000 -0.416 0.000 0.973 26 F HN 0.106 nan 8.300 nan 0.000 0.480 27 W N 0.104 121.508 121.300 0.172 0.000 2.441 27 W HA -0.024 4.636 4.660 0.000 0.000 0.302 27 W C 2.498 179.012 176.519 -0.010 0.000 1.191 27 W CA 0.805 58.185 57.345 0.058 0.000 1.327 27 W CB -0.784 28.758 29.460 0.137 0.000 1.128 27 W HN -0.003 nan 8.180 nan 0.000 0.522 28 E N 0.703 121.053 120.200 0.250 0.000 2.113 28 E HA -0.318 4.032 4.350 0.000 0.000 0.210 28 E C 1.975 178.615 176.600 0.068 0.000 1.040 28 E CA 2.762 59.242 56.400 0.133 0.000 0.847 28 E CB -0.442 29.318 29.700 0.100 0.000 0.755 28 E HN 0.168 nan 8.360 nan 0.000 0.459 29 M N -0.951 118.651 119.600 0.004 0.000 2.287 29 M HA 0.053 4.533 4.480 0.000 0.000 0.266 29 M C 2.439 178.689 176.300 -0.083 0.000 1.079 29 M CA 1.027 56.296 55.300 -0.052 0.000 1.146 29 M CB -0.304 32.242 32.600 -0.091 0.000 1.374 29 M HN 0.247 nan 8.290 nan 0.000 0.435 30 A N 0.723 123.452 122.820 -0.151 0.000 1.917 30 A HA -0.247 4.073 4.320 0.000 0.000 0.219 30 A C 2.023 179.620 177.584 0.021 0.000 1.182 30 A CA 2.217 54.186 52.037 -0.113 0.000 0.633 30 A CB -0.908 18.016 19.000 -0.127 0.000 0.819 30 A HN 0.579 nan 8.150 nan 0.000 0.448 31 E N -0.242 120.007 120.200 0.082 0.000 2.077 31 E HA -0.229 4.121 4.350 0.000 0.000 0.193 31 E C 1.949 178.568 176.600 0.032 0.000 0.989 31 E CA 1.536 57.978 56.400 0.071 0.000 0.800 31 E CB -0.097 29.654 29.700 0.085 0.000 0.746 31 E HN 0.661 nan 8.360 nan 0.000 0.452 32 K N 0.069 120.480 120.400 0.018 0.000 2.147 32 K HA -0.107 4.213 4.320 0.000 0.000 0.205 32 K C 2.027 178.625 176.600 -0.003 0.000 1.049 32 K CA 1.135 57.425 56.287 0.005 0.000 0.936 32 K CB -0.027 32.472 32.500 -0.001 0.000 0.722 32 K HN 0.251 nan 8.250 nan 0.000 0.446 33 I N 0.408 120.971 120.570 -0.011 0.000 2.617 33 I HA -0.170 4.000 4.170 0.000 0.000 0.256 33 I C 2.059 178.172 176.117 -0.005 0.000 1.167 33 I CA 0.773 62.063 61.300 -0.017 0.000 1.469 33 I CB 0.034 38.012 38.000 -0.037 0.000 1.098 33 I HN 0.025 nan 8.210 nan 0.000 0.436 34 V N -3.685 116.232 119.914 0.005 0.000 3.263 34 V HA 0.055 4.175 4.120 0.000 0.000 0.248 34 V C 1.812 177.912 176.094 0.010 0.000 1.145 34 V CA 0.490 62.796 62.300 0.011 0.000 1.107 34 V CB -0.394 31.442 31.823 0.023 0.000 0.797 34 V HN 0.116 nan 8.190 nan 0.000 0.467 35 D N 2.051 122.458 120.400 0.011 0.000 2.192 35 D HA -0.153 4.487 4.640 0.000 0.000 0.189 35 D C -0.129 176.174 176.300 0.005 0.000 1.007 35 D CA 2.710 56.715 54.000 0.009 0.000 0.859 35 D CB -1.555 39.250 40.800 0.008 0.000 0.936 35 D HN 0.440 nan 8.370 nan 0.000 0.447 36 P HA -0.047 nan 4.420 nan 0.000 0.220 36 P C 1.701 179.002 177.300 0.001 0.000 1.148 36 P CA 0.713 63.814 63.100 0.001 0.000 0.803 36 P CB -0.027 31.672 31.700 -0.001 0.000 0.782 37 L N -1.822 119.403 121.223 0.003 0.000 2.162 37 L HA -0.019 4.321 4.340 0.000 0.000 0.205 37 L C 2.359 179.232 176.870 0.004 0.000 1.086 37 L CA 0.789 55.631 54.840 0.004 0.000 0.778 37 L CB -0.818 41.244 42.059 0.005 0.000 0.928 37 L HN -0.044 nan 8.230 nan 0.000 0.446 38 L N 0.007 121.233 121.223 0.005 0.000 2.083 38 L HA -0.259 4.081 4.340 0.000 0.000 0.209 38 L C 2.131 179.002 176.870 0.002 0.000 1.083 38 L CA 1.441 56.283 54.840 0.004 0.000 0.752 38 L CB -0.416 41.646 42.059 0.005 0.000 0.899 38 L HN 0.264 nan 8.230 nan 0.000 0.433 39 D N -0.000 120.401 120.400 0.001 0.000 2.117 39 D HA -0.176 4.464 4.640 0.000 0.000 0.198 39 D C 2.301 178.601 176.300 -0.001 0.000 0.982 39 D CA 0.927 54.927 54.000 -0.000 0.000 0.828 39 D CB -0.010 40.789 40.800 -0.001 0.000 0.967 39 D HN 0.157 nan 8.370 nan 0.000 0.464 40 L N -0.353 120.870 121.223 -0.000 0.000 2.263 40 L HA -0.110 4.230 4.340 0.000 0.000 0.216 40 L C 2.311 179.181 176.870 -0.000 0.000 1.111 40 L CA 1.275 56.115 54.840 -0.000 0.000 0.773 40 L CB -0.373 41.687 42.059 0.001 0.000 0.906 40 L HN 0.204 nan 8.230 nan 0.000 0.439 41 G N -0.852 107.948 108.800 0.000 0.000 2.453 41 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 41 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 41 G C 1.665 176.563 174.900 -0.002 0.000 1.147 41 G CA 0.013 45.113 45.100 -0.000 0.000 0.802 41 G HN 0.254 nan 8.290 nan 0.000 0.535 42 K N 0.204 120.602 120.400 -0.004 0.000 2.155 42 K HA 0.064 4.384 4.320 0.000 0.000 0.203 42 K C 1.725 178.320 176.600 -0.008 0.000 1.052 42 K CA 0.736 57.020 56.287 -0.006 0.000 0.948 42 K CB 0.058 32.555 32.500 -0.006 0.000 0.728 42 K HN 0.157 nan 8.250 nan 0.000 0.448 43 K N 0.110 120.506 120.400 -0.005 0.000 2.373 43 K HA 0.162 4.482 4.320 0.000 0.000 0.202 43 K C -0.178 176.419 176.600 -0.004 0.000 1.025 43 K CA -0.004 56.279 56.287 -0.006 0.000 1.115 43 K CB 0.482 32.979 32.500 -0.004 0.000 0.858 43 K HN 0.084 nan 8.250 nan 0.000 0.525 44 N N -0.123 118.575 118.700 -0.003 0.000 2.825 44 N HA 0.234 4.974 4.740 0.000 0.000 0.253 44 N C -1.239 174.271 175.510 0.000 0.000 1.426 44 N CA -0.324 52.725 53.050 -0.001 0.000 0.851 44 N CB 2.460 40.947 38.487 0.000 0.000 1.470 44 N HN -0.144 nan 8.380 nan 0.000 0.517 45 T N -0.967 113.589 114.554 0.003 0.000 2.787 45 T HA 0.728 5.079 4.350 0.000 0.000 0.297 45 T C -1.224 173.479 174.700 0.006 0.000 1.221 45 T CA -0.249 61.854 62.100 0.005 0.000 1.006 45 T CB 1.435 70.307 68.868 0.007 0.000 1.328 45 T HN 0.714 nan 8.240 nan 0.000 0.509 46 T N -0.413 114.145 114.554 0.007 0.000 2.812 46 T HA 0.628 4.978 4.350 0.000 0.000 0.294 46 T C -2.329 172.375 174.700 0.007 0.000 1.159 46 T CA -1.381 60.722 62.100 0.006 0.000 1.008 46 T CB 1.125 69.996 68.868 0.005 0.000 1.289 46 T HN 0.316 nan 8.240 nan 0.000 0.514 47 P HA -0.126 nan 4.420 nan 0.000 0.215 47 P C 1.972 179.278 177.300 0.010 0.000 1.157 47 P CA 2.029 65.132 63.100 0.006 0.000 0.868 47 P CB -0.145 31.556 31.700 0.001 0.000 0.788 48 S N -1.023 114.683 115.700 0.010 0.000 2.402 48 S HA -0.119 4.351 4.470 0.000 0.000 0.229 48 S C 2.018 176.628 174.600 0.017 0.000 1.021 48 S CA 0.901 59.109 58.200 0.014 0.000 0.974 48 S CB -1.506 61.701 63.200 0.013 0.000 0.800 48 S HN 0.010 nan 8.310 nan 0.000 0.484 49 I N 1.509 122.088 120.570 0.015 0.000 2.179 49 I HA -0.140 4.030 4.170 0.000 0.000 0.242 49 I C 2.939 179.068 176.117 0.021 0.000 1.088 49 I CA 1.531 62.840 61.300 0.016 0.000 1.357 49 I CB -0.457 37.550 38.000 0.012 0.000 1.051 49 I HN 0.311 nan 8.210 nan 0.000 0.409 50 E N 0.970 121.182 120.200 0.021 0.000 2.051 50 E HA -0.176 4.174 4.350 0.000 0.000 0.192 50 E C 2.233 178.850 176.600 0.028 0.000 0.991 50 E CA 1.086 57.502 56.400 0.026 0.000 0.799 50 E CB -0.361 29.355 29.700 0.027 0.000 0.748 50 E HN 0.435 nan 8.360 nan 0.000 0.449 51 R N 0.754 121.268 120.500 0.025 0.000 2.113 51 R HA -0.149 4.191 4.340 0.000 0.000 0.244 51 R C 2.524 178.851 176.300 0.045 0.000 1.142 51 R CA 1.878 57.996 56.100 0.030 0.000 0.953 51 R CB -0.646 29.670 30.300 0.028 0.000 0.860 51 R HN 0.217 nan 8.270 nan 0.000 0.438 52 S N 0.161 115.885 115.700 0.040 0.000 2.474 52 S HA -0.046 4.424 4.470 0.000 0.000 0.235 52 S C 2.004 176.635 174.600 0.052 0.000 0.997 52 S CA 0.926 59.153 58.200 0.044 0.000 0.949 52 S CB -0.055 63.165 63.200 0.032 0.000 0.766 52 S HN 0.080 nan 8.310 nan 0.000 0.517 53 V N 1.547 121.492 119.914 0.051 0.000 2.488 53 V HA 0.019 4.139 4.120 0.000 0.000 0.246 53 V C 2.463 178.616 176.094 0.098 0.000 1.046 53 V CA 1.396 63.732 62.300 0.059 0.000 1.053 53 V CB -0.599 31.252 31.823 0.046 0.000 0.679 53 V HN 0.480 nan 8.190 nan 0.000 0.458 54 L N -0.793 120.490 121.223 0.100 0.000 2.027 54 L HA -0.154 4.186 4.340 0.000 0.000 0.206 54 L C 2.413 179.452 176.870 0.282 0.000 1.074 54 L CA 1.456 56.399 54.840 0.172 0.000 0.745 54 L CB -0.630 41.438 42.059 0.014 0.000 0.898 54 L HN 0.259 nan 8.230 nan 0.000 0.433 55 L N -0.357 120.970 121.223 0.173 0.000 2.137 55 L HA -0.266 4.074 4.340 0.000 0.000 0.213 55 L C 2.782 179.724 176.870 0.121 0.000 1.085 55 L CA 1.349 56.276 54.840 0.146 0.000 0.760 55 L CB -0.356 41.758 42.059 0.090 0.000 0.893 55 L HN 0.253 nan 8.230 nan 0.000 0.434 56 R N -0.939 119.629 120.500 0.113 0.000 2.161 56 R HA 0.037 4.377 4.340 0.000 0.000 0.213 56 R C 2.080 178.430 176.300 0.085 0.000 1.055 56 R CA 0.581 56.728 56.100 0.078 0.000 0.996 56 R CB 0.082 30.419 30.300 0.061 0.000 0.901 56 R HN 0.311 nan 8.270 nan 0.000 0.456 57 M N -1.004 118.689 119.600 0.155 0.000 2.618 57 M HA 0.152 4.632 4.480 0.000 0.000 0.240 57 M C 0.405 176.706 176.300 0.002 0.000 1.123 57 M CA 0.708 56.105 55.300 0.161 0.000 1.060 57 M CB 1.227 34.027 32.600 0.333 0.000 1.535 57 M HN 0.347 nan 8.290 nan 0.000 0.507 58 G N 0.824 109.611 108.800 -0.022 0.000 2.226 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.176 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.176 58 G C -0.513 174.113 174.900 -0.458 0.000 1.042 58 G CA -0.767 44.199 45.100 -0.223 0.000 0.732 58 G HN 0.326 nan 8.290 nan 0.000 0.494 59 F N 0.890 120.858 119.950 0.030 0.000 2.575 59 F HA 0.782 5.309 4.527 0.000 0.000 0.330 59 F C 1.049 176.866 175.800 0.029 0.000 1.056 59 F CA -0.355 57.665 58.000 0.032 0.000 0.964 59 F CB 1.730 40.754 39.000 0.041 0.000 1.258 59 F HN 0.273 nan 8.300 nan 0.000 0.484 60 S N -0.345 115.484 115.700 0.216 0.000 2.632 60 S HA 0.169 4.639 4.470 0.000 0.000 0.267 60 S C 1.324 175.996 174.600 0.120 0.000 1.276 60 S CA -0.022 58.252 58.200 0.124 0.000 0.998 60 S CB 1.286 64.544 63.200 0.097 0.000 0.953 60 S HN 0.849 nan 8.310 nan 0.000 0.547 61 S N 1.912 117.661 115.700 0.081 0.000 2.365 61 S HA -0.177 4.293 4.470 0.000 0.000 0.225 61 S C 1.802 176.439 174.600 0.062 0.000 1.039 61 S CA 1.671 59.910 58.200 0.065 0.000 1.033 61 S CB -1.229 61.999 63.200 0.047 0.000 0.887 61 S HN 0.688 nan 8.310 nan 0.000 0.447 62 L N 1.449 122.708 121.223 0.061 0.000 1.994 62 L HA -0.080 4.260 4.340 0.000 0.000 0.208 62 L C 2.963 179.872 176.870 0.063 0.000 1.071 62 L CA 2.090 56.962 54.840 0.054 0.000 0.745 62 L CB -0.750 41.340 42.059 0.050 0.000 0.892 62 L HN 0.371 nan 8.230 nan 0.000 0.431 63 E N 0.044 120.299 120.200 0.092 0.000 2.038 63 E HA -0.273 4.077 4.350 0.000 0.000 0.195 63 E C 2.344 178.977 176.600 0.056 0.000 1.000 63 E CA 1.239 57.703 56.400 0.105 0.000 0.803 63 E CB -0.352 29.469 29.700 0.202 0.000 0.750 63 E HN 0.510 nan 8.360 nan 0.000 0.448 64 A N 1.750 124.606 122.820 0.061 0.000 1.927 64 A HA -0.314 4.006 4.320 0.000 0.000 0.220 64 A C 2.066 179.658 177.584 0.014 0.000 1.185 64 A CA 1.883 53.929 52.037 0.014 0.000 0.639 64 A CB -0.526 18.505 19.000 0.051 0.000 0.820 64 A HN 0.090 nan 8.150 nan 0.000 0.451 65 K N -0.563 119.853 120.400 0.027 0.000 2.020 65 K HA -0.168 4.152 4.320 0.000 0.000 0.212 65 K C 2.182 178.791 176.600 0.015 0.000 1.050 65 K CA 1.467 57.764 56.287 0.018 0.000 0.929 65 K CB -0.352 32.160 32.500 0.020 0.000 0.714 65 K HN 0.416 nan 8.250 nan 0.000 0.443 66 A N 0.832 123.669 122.820 0.028 0.000 2.015 66 A HA -0.082 4.238 4.320 0.000 0.000 0.219 66 A C 2.001 179.625 177.584 0.067 0.000 1.163 66 A CA 1.116 53.176 52.037 0.038 0.000 0.646 66 A CB -0.373 18.661 19.000 0.057 0.000 0.806 66 A HN 0.330 nan 8.150 nan 0.000 0.448 67 I N -1.071 119.542 120.570 0.071 0.000 2.333 67 I HA -0.130 4.040 4.170 0.000 0.000 0.246 67 I C 2.245 178.422 176.117 0.099 0.000 1.106 67 I CA 0.707 62.093 61.300 0.143 0.000 1.411 67 I CB -0.172 37.839 38.000 0.017 0.000 1.082 67 I HN 0.128 nan 8.210 nan 0.000 0.420 68 V N 0.780 120.712 119.914 0.030 0.000 2.323 68 V HA -0.251 3.869 4.120 0.000 0.000 0.244 68 V C 1.981 178.053 176.094 -0.037 0.000 1.041 68 V CA 1.901 64.206 62.300 0.008 0.000 1.025 68 V CB -0.611 31.216 31.823 0.006 0.000 0.656 68 V HN 0.340 nan 8.190 nan 0.000 0.451 69 D N 0.192 120.565 120.400 -0.045 0.000 2.133 69 D HA -0.195 4.445 4.640 0.000 0.000 0.195 69 D C 2.238 178.438 176.300 -0.166 0.000 0.997 69 D CA 1.400 55.351 54.000 -0.081 0.000 0.840 69 D CB -0.193 40.571 40.800 -0.060 0.000 0.947 69 D HN 0.378 nan 8.370 nan 0.000 0.452 70 K N -0.577 119.683 120.400 -0.234 0.000 2.217 70 K HA 0.008 4.328 4.320 0.000 0.000 0.202 70 K C 1.911 178.070 176.600 -0.736 0.000 1.051 70 K CA 0.940 56.892 56.287 -0.559 0.000 0.952 70 K CB 0.130 32.215 32.500 -0.691 0.000 0.736 70 K HN 0.078 nan 8.250 nan 0.000 0.453 71 T N 1.161 115.491 114.554 -0.373 0.000 2.942 71 T HA -0.011 4.339 4.350 0.000 0.000 0.265 71 T C 1.729 176.352 174.700 -0.128 0.000 1.062 71 T CA 0.890 62.883 62.100 -0.178 0.000 1.139 71 T CB 0.018 68.913 68.868 0.046 0.000 0.883 71 T HN 0.151 nan 8.240 nan 0.000 0.468 72 M N 0.932 120.459 119.600 -0.122 0.000 2.254 72 M HA -0.029 4.451 4.480 0.000 0.000 0.265 72 M C 1.705 177.942 176.300 -0.104 0.000 1.066 72 M CA 1.084 56.334 55.300 -0.084 0.000 1.123 72 M CB -0.265 32.296 32.600 -0.065 0.000 1.388 72 M HN 0.024 nan 8.290 nan 0.000 0.425 73 D N 0.585 120.887 120.400 -0.162 0.000 2.219 73 D HA -0.041 4.599 4.640 0.000 0.000 0.205 73 D C 0.818 177.031 176.300 -0.146 0.000 0.970 73 D CA 1.027 54.933 54.000 -0.157 0.000 0.851 73 D CB 0.042 40.719 40.800 -0.205 0.000 0.943 73 D HN 0.300 nan 8.370 nan 0.000 0.488 74 R N -0.053 120.344 120.500 -0.172 0.000 3.130 74 R HA 0.302 4.642 4.340 0.000 0.000 0.348 74 R C 0.703 176.979 176.300 -0.040 0.000 1.241 74 R CA -0.188 55.849 56.100 -0.104 0.000 1.141 74 R CB 0.618 30.843 30.300 -0.125 0.000 1.453 74 R HN -0.108 nan 8.270 nan 0.000 0.590 75 G N 1.163 109.941 108.800 -0.037 0.000 2.425 75 G HA2 -0.250 3.710 3.960 0.000 0.000 0.290 75 G HA3 -0.250 3.710 3.960 0.000 0.000 0.290 75 G C 0.452 175.361 174.900 0.015 0.000 0.863 75 G CA 0.376 45.470 45.100 -0.010 0.000 1.047 75 G HN 0.306 nan 8.290 nan 0.000 0.495 76 L N -0.348 120.889 121.223 0.023 0.000 2.766 76 L HA 0.350 4.690 4.340 0.000 0.000 0.242 76 L C 2.526 179.438 176.870 0.070 0.000 1.136 76 L CA 0.199 55.079 54.840 0.066 0.000 0.933 76 L CB -0.150 41.981 42.059 0.119 0.000 1.241 76 L HN 0.290 nan 8.230 nan 0.000 0.522 77 M N -0.533 119.093 119.600 0.043 0.000 2.143 77 M HA -0.158 4.322 4.480 0.000 0.000 0.258 77 M C 2.288 178.618 176.300 0.049 0.000 1.071 77 M CA 1.681 57.006 55.300 0.042 0.000 1.088 77 M CB -1.817 30.795 32.600 0.021 0.000 1.360 77 M HN 0.338 nan 8.290 nan 0.000 0.404 78 G N 1.009 109.835 108.800 0.043 0.000 2.545 78 G HA2 -0.265 3.695 3.960 0.000 0.000 0.222 78 G HA3 -0.265 3.695 3.960 0.000 0.000 0.222 78 G C 1.723 176.656 174.900 0.056 0.000 1.126 78 G CA 1.038 46.162 45.100 0.040 0.000 0.754 78 G HN 0.436 nan 8.290 nan 0.000 0.583 79 K N 0.355 120.812 120.400 0.096 0.000 2.243 79 K HA 0.193 4.513 4.320 0.000 0.000 0.201 79 K C 1.168 177.867 176.600 0.163 0.000 1.051 79 K CA 0.699 57.085 56.287 0.166 0.000 0.970 79 K CB -0.043 32.604 32.500 0.244 0.000 0.755 79 K HN 0.614 nan 8.250 nan 0.000 0.465 80 G N 0.654 109.528 108.800 0.122 0.000 3.209 80 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 80 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 80 G C 0.575 175.560 174.900 0.142 0.000 1.065 80 G CA -0.241 44.922 45.100 0.105 0.000 0.812 80 G HN 0.179 nan 8.290 nan 0.000 0.573 81 A N 1.592 124.474 122.820 0.102 0.000 1.902 81 A HA 0.281 4.601 4.320 0.000 0.000 0.217 81 A C 2.792 180.423 177.584 0.079 0.000 1.181 81 A CA 2.472 54.568 52.037 0.099 0.000 0.623 81 A CB -0.650 18.392 19.000 0.071 0.000 0.818 81 A HN 2.353 nan 8.150 nan 0.000 0.443 82 G N -2.157 106.690 108.800 0.078 0.000 2.559 82 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 82 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 82 G C 1.380 176.375 174.900 0.159 0.000 1.126 82 G CA 1.043 46.198 45.100 0.090 0.000 0.778 82 G HN 0.800 nan 8.290 nan 0.000 0.543 83 H N -0.206 118.894 119.070 0.051 0.000 2.465 83 H HA 0.046 4.603 4.556 0.000 0.000 0.289 83 H C 2.320 177.705 175.328 0.095 0.000 1.022 83 H CA 0.083 56.173 56.048 0.070 0.000 1.340 83 H CB 0.352 30.139 29.762 0.042 0.000 1.437 83 H HN 0.149 nan 8.280 nan 0.000 0.539 84 I N 1.098 121.672 120.570 0.007 0.000 2.127 84 I HA -0.227 3.943 4.170 0.000 0.000 0.241 84 I C 2.701 178.756 176.117 -0.103 0.000 1.075 84 I CA 0.737 61.990 61.300 -0.078 0.000 1.334 84 I CB -1.371 36.631 38.000 0.003 0.000 1.040 84 I HN 0.133 nan 8.210 nan 0.000 0.405 85 V N 0.463 120.350 119.914 -0.046 0.000 2.282 85 V HA -0.336 3.784 4.120 0.000 0.000 0.249 85 V C 2.488 178.594 176.094 0.021 0.000 1.057 85 V CA 2.234 64.512 62.300 -0.037 0.000 1.032 85 V CB -1.071 30.746 31.823 -0.010 0.000 0.645 85 V HN 0.410 nan 8.190 nan 0.000 0.447 86 Y N 1.717 121.993 120.300 -0.039 0.000 2.263 86 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 86 Y C 2.456 178.307 175.900 -0.082 0.000 1.130 86 Y CA 2.258 60.344 58.100 -0.022 0.000 1.179 86 Y CB -0.384 38.102 38.460 0.042 0.000 0.998 86 Y HN 0.179 nan 8.280 nan 0.000 0.532 87 K N 0.458 120.816 120.400 -0.069 0.000 2.217 87 K HA 0.003 4.324 4.320 0.000 0.000 0.202 87 K C 1.608 178.062 176.600 -0.244 0.000 1.051 87 K CA 1.600 57.769 56.287 -0.197 0.000 0.952 87 K CB -0.885 31.480 32.500 -0.226 0.000 0.736 87 K HN 0.483 nan 8.250 nan 0.000 0.453 88 I N 0.510 120.935 120.570 -0.241 0.000 2.876 88 I HA 0.026 4.196 4.170 0.000 0.000 0.264 88 I C 2.700 178.638 176.117 -0.299 0.000 1.204 88 I CA 1.087 62.207 61.300 -0.300 0.000 1.485 88 I CB -0.695 37.111 38.000 -0.323 0.000 1.103 88 I HN 0.400 nan 8.210 nan 0.000 0.446 89 A N 0.893 123.559 122.820 -0.256 0.000 1.840 89 A HA -0.192 4.128 4.320 0.000 0.000 0.214 89 A C 2.391 179.809 177.584 -0.277 0.000 1.198 89 A CA 1.279 53.173 52.037 -0.238 0.000 0.608 89 A CB -0.521 18.351 19.000 -0.212 0.000 0.839 89 A HN 0.203 nan 8.150 nan 0.000 0.443 90 K N -0.660 119.512 120.400 -0.380 0.000 2.074 90 K HA -0.200 4.120 4.320 0.000 0.000 0.209 90 K C 2.096 178.566 176.600 -0.218 0.000 1.048 90 K CA 1.678 57.772 56.287 -0.322 0.000 0.926 90 K CB -0.103 32.164 32.500 -0.389 0.000 0.713 90 K HN 0.461 nan 8.250 nan 0.000 0.444 91 E N 0.474 120.540 120.200 -0.223 0.000 2.006 91 E HA -0.132 4.218 4.350 0.000 0.000 0.192 91 E C 1.574 178.063 176.600 -0.185 0.000 0.993 91 E CA 1.127 57.414 56.400 -0.189 0.000 0.808 91 E CB 0.068 29.643 29.700 -0.208 0.000 0.764 91 E HN 0.118 nan 8.360 nan 0.000 0.449 92 K N 1.247 121.503 120.400 -0.241 0.000 2.505 92 K HA -0.012 4.308 4.320 0.000 0.000 0.192 92 K C 0.375 176.886 176.600 -0.149 0.000 1.025 92 K CA -0.128 56.026 56.287 -0.222 0.000 1.086 92 K CB -0.498 31.784 32.500 -0.363 0.000 0.840 92 K HN 0.069 nan 8.250 nan 0.000 0.514 93 N N 1.313 119.928 118.700 -0.141 0.000 2.727 93 N HA -0.190 4.550 4.740 0.000 0.000 0.249 93 N C -0.401 175.058 175.510 -0.085 0.000 1.048 93 N CA 0.725 53.713 53.050 -0.104 0.000 0.714 93 N CB -1.418 37.023 38.487 -0.076 0.000 0.959 93 N HN 0.560 nan 8.380 nan 0.000 0.544 94 I N -4.090 116.421 120.570 -0.099 0.000 3.436 94 I HA 0.656 4.826 4.170 0.000 0.000 0.300 94 I C 0.442 176.522 176.117 -0.062 0.000 1.131 94 I CA -0.918 60.344 61.300 -0.064 0.000 1.001 94 I CB 1.751 39.725 38.000 -0.044 0.000 1.305 94 I HN 0.127 nan 8.210 nan 0.000 0.494 95 S N 0.647 116.328 115.700 -0.031 0.000 2.585 95 S HA 0.343 4.813 4.470 0.000 0.000 0.277 95 S C 0.902 175.506 174.600 0.006 0.000 1.241 95 S CA -0.635 57.553 58.200 -0.020 0.000 1.041 95 S CB 1.821 65.013 63.200 -0.013 0.000 0.987 95 S HN 0.547 nan 8.310 nan 0.000 0.512 96 V N 2.959 122.887 119.914 0.023 0.000 2.252 96 V HA -0.300 3.820 4.120 0.000 0.000 0.255 96 V C 2.912 179.105 176.094 0.165 0.000 1.071 96 V CA 2.791 65.151 62.300 0.100 0.000 1.050 96 V CB -1.119 30.778 31.823 0.123 0.000 0.654 96 V HN 1.031 nan 8.190 nan 0.000 0.448 97 R N -0.308 120.211 120.500 0.030 0.000 2.081 97 R HA -0.170 4.170 4.340 0.000 0.000 0.235 97 R C 2.289 178.669 176.300 0.134 0.000 1.131 97 R CA 1.789 57.866 56.100 -0.039 0.000 0.960 97 R CB -0.315 29.882 30.300 -0.171 0.000 0.856 97 R HN 0.532 nan 8.270 nan 0.000 0.436 98 E N 0.342 120.590 120.200 0.080 0.000 2.051 98 E HA -0.184 4.166 4.350 0.000 0.000 0.192 98 E C 1.949 178.621 176.600 0.120 0.000 0.991 98 E CA 1.393 57.844 56.400 0.086 0.000 0.799 98 E CB -0.418 29.311 29.700 0.048 0.000 0.748 98 E HN 0.493 nan 8.360 nan 0.000 0.449 99 A N 1.311 124.188 122.820 0.094 0.000 1.851 99 A HA -0.146 4.174 4.320 0.000 0.000 0.216 99 A C 2.524 180.157 177.584 0.082 0.000 1.195 99 A CA 2.359 54.429 52.037 0.054 0.000 0.622 99 A CB -1.382 17.597 19.000 -0.035 0.000 0.831 99 A HN 0.351 nan 8.150 nan 0.000 0.444 100 G N -0.263 108.630 108.800 0.156 0.000 2.514 100 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 100 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 100 G C 1.463 176.429 174.900 0.109 0.000 1.198 100 G CA 1.360 46.485 45.100 0.042 0.000 0.780 100 G HN 0.396 nan 8.290 nan 0.000 0.565 101 L N 1.618 123.029 121.223 0.312 0.000 1.991 101 L HA -0.161 4.179 4.340 0.000 0.000 0.221 101 L C 3.266 180.202 176.870 0.109 0.000 1.079 101 L CA 2.321 57.287 54.840 0.210 0.000 0.778 101 L CB -1.236 40.930 42.059 0.179 0.000 0.893 101 L HN 0.332 nan 8.230 nan 0.000 0.437 102 A N -0.869 122.008 122.820 0.095 0.000 1.859 102 A HA -0.266 4.054 4.320 0.000 0.000 0.217 102 A C 2.332 179.910 177.584 -0.011 0.000 1.198 102 A CA 2.282 54.344 52.037 0.041 0.000 0.629 102 A CB -1.078 17.999 19.000 0.129 0.000 0.830 102 A HN 0.490 nan 8.150 nan 0.000 0.446 103 L N 0.440 121.634 121.223 -0.048 0.000 2.051 103 L HA -0.292 4.048 4.340 0.000 0.000 0.214 103 L C 3.045 180.023 176.870 0.180 0.000 1.076 103 L CA 1.976 56.711 54.840 -0.176 0.000 0.758 103 L CB -0.543 41.299 42.059 -0.362 0.000 0.890 103 L HN 0.679 nan 8.230 nan 0.000 0.433 104 S N -0.670 115.109 115.700 0.132 0.000 2.419 104 S HA -0.200 4.270 4.470 0.000 0.000 0.233 104 S C 1.517 176.206 174.600 0.149 0.000 1.016 104 S CA 1.271 59.565 58.200 0.157 0.000 0.974 104 S CB -0.391 62.867 63.200 0.097 0.000 0.786 104 S HN 0.570 nan 8.310 nan 0.000 0.492 105 E N 0.657 120.925 120.200 0.114 0.000 2.489 105 E HA 0.334 4.684 4.350 0.000 0.000 0.193 105 E C 1.205 177.866 176.600 0.101 0.000 1.057 105 E CA 0.193 56.641 56.400 0.080 0.000 0.866 105 E CB -0.044 29.677 29.700 0.035 0.000 0.916 105 E HN 0.715 nan 8.360 nan 0.000 0.500 106 G N 1.770 110.701 108.800 0.217 0.000 2.179 106 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 106 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 106 G C 0.081 175.138 174.900 0.261 0.000 0.990 106 G CA -0.289 44.993 45.100 0.304 0.000 0.646 106 G HN 0.135 nan 8.290 nan 0.000 0.517 107 K N -0.747 119.658 120.400 0.008 0.000 2.110 107 K HA 0.606 4.926 4.320 0.000 0.000 0.263 107 K C 0.555 176.957 176.600 -0.329 0.000 0.975 107 K CA -0.751 55.397 56.287 -0.232 0.000 0.895 107 K CB 1.014 33.218 32.500 -0.492 0.000 1.060 107 K HN 0.281 nan 8.250 nan 0.000 0.448 108 Y N -2.004 118.194 120.300 -0.170 0.000 4.936 108 Y HA -0.206 4.344 4.550 0.000 0.000 0.266 108 Y C 0.513 176.229 175.900 -0.306 0.000 0.909 108 Y CA 0.157 58.105 58.100 -0.255 0.000 1.828 108 Y CB -2.658 35.605 38.460 -0.330 0.000 1.283 108 Y HN 0.776 nan 8.280 nan 0.000 0.511 109 W N 1.015 122.377 121.300 0.104 0.000 2.402 109 W HA -0.095 4.565 4.660 0.000 0.000 0.286 109 W C 1.970 178.517 176.519 0.045 0.000 1.221 109 W CA 1.378 58.758 57.345 0.057 0.000 1.257 109 W CB -0.102 29.374 29.460 0.026 0.000 1.120 109 W HN 0.066 nan 8.180 nan 0.000 0.551 110 D N 0.020 120.556 120.400 0.226 0.000 2.162 110 D HA -0.121 4.519 4.640 0.000 0.000 0.203 110 D C 1.207 177.565 176.300 0.096 0.000 0.967 110 D CA 1.368 55.455 54.000 0.145 0.000 0.840 110 D CB -0.510 40.357 40.800 0.112 0.000 0.972 110 D HN 0.178 nan 8.370 nan 0.000 0.482 111 D N 1.287 121.736 120.400 0.081 0.000 2.117 111 D HA -0.093 4.547 4.640 0.000 0.000 0.197 111 D C 2.064 178.365 176.300 0.001 0.000 0.987 111 D CA 1.410 55.427 54.000 0.028 0.000 0.829 111 D CB -0.217 40.584 40.800 0.003 0.000 0.961 111 D HN 0.130 nan 8.370 nan 0.000 0.460 112 A N 0.344 123.163 122.820 -0.002 0.000 1.898 112 A HA -0.095 4.225 4.320 0.000 0.000 0.216 112 A C 2.244 179.866 177.584 0.064 0.000 1.181 112 A CA 0.755 52.786 52.037 -0.011 0.000 0.620 112 A CB -0.747 18.216 19.000 -0.061 0.000 0.819 112 A HN 0.171 nan 8.150 nan 0.000 0.442 113 I N -0.647 119.997 120.570 0.123 0.000 2.208 113 I HA -0.201 3.969 4.170 0.000 0.000 0.245 113 I C 1.883 178.038 176.117 0.064 0.000 1.097 113 I CA 1.266 62.633 61.300 0.110 0.000 1.363 113 I CB -0.066 38.006 38.000 0.120 0.000 1.051 113 I HN 0.490 nan 8.210 nan 0.000 0.413 114 Q N 0.000 119.829 119.800 0.048 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 114 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481