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 3dwl_1_L DATA FIRST_RESID 32 DATA SEQUENCE VQAAVSQLIP QARSAIQTGN ALQGLKTLLS YVPYGNDVQE VRTQYLNAFV DATA SEQUENCE DVLSNIRAAD IPAFVKECST EEIDNIVNFI YRGLANXXXX NSSVLLNWHE DATA SEQUENCE KVVEISGIGC IVRVLNSR 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.099 176.094 0.008 0.000 1.182 32 V CA 0.000 62.304 62.300 0.007 0.000 1.235 32 V CB 0.000 31.828 31.823 0.008 0.000 1.184 33 Q N -0.745 119.060 119.800 0.008 0.000 2.478 33 Q HA 0.336 4.676 4.340 -0.000 0.000 0.286 33 Q C 0.837 176.844 176.000 0.012 0.000 1.299 33 Q CA 1.718 57.527 55.803 0.010 0.000 0.826 33 Q CB -2.929 25.815 28.738 0.011 0.000 1.199 33 Q HN 2.900 nan 8.270 nan 0.000 0.451 34 A N -0.853 121.975 122.820 0.013 0.000 3.257 34 A HA 0.817 5.137 4.320 -0.000 0.000 0.308 34 A C 1.411 179.008 177.584 0.021 0.000 1.175 34 A CA 0.923 52.971 52.037 0.018 0.000 1.018 34 A CB -0.215 18.796 19.000 0.019 0.000 1.088 34 A HN 1.971 nan 8.150 nan 0.000 0.567 35 A N -0.065 122.766 122.820 0.019 0.000 2.238 35 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 35 A C 1.863 179.465 177.584 0.030 0.000 1.177 35 A CA 1.038 53.085 52.037 0.016 0.000 0.804 35 A CB -0.679 18.323 19.000 0.003 0.000 0.823 35 A HN 1.308 nan 8.150 nan 0.000 0.482 36 V N -1.119 118.822 119.914 0.045 0.000 2.720 36 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 36 V C 2.562 178.714 176.094 0.098 0.000 1.082 36 V CA 2.813 65.163 62.300 0.083 0.000 1.101 36 V CB -1.204 30.659 31.823 0.068 0.000 0.693 36 V HN 0.586 nan 8.190 nan 0.000 0.479 37 S N -0.459 115.278 115.700 0.062 0.000 2.515 37 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 37 S C 1.986 176.606 174.600 0.032 0.000 0.987 37 S CA 1.700 59.929 58.200 0.048 0.000 0.936 37 S CB -0.314 62.906 63.200 0.033 0.000 0.766 37 S HN 1.044 nan 8.310 nan 0.000 0.528 38 Q N -0.645 119.173 119.800 0.030 0.000 2.384 38 Q HA 0.650 4.990 4.340 -0.000 0.000 0.207 38 Q C 2.203 178.216 176.000 0.021 0.000 0.904 38 Q CA 0.897 56.711 55.803 0.017 0.000 0.933 38 Q CB -1.274 27.469 28.738 0.007 0.000 1.077 38 Q HN 1.117 nan 8.270 nan 0.000 0.522 39 L N -0.753 120.497 121.223 0.044 0.000 2.307 39 L HA 0.468 4.808 4.340 -0.000 0.000 0.211 39 L C 2.912 179.802 176.870 0.033 0.000 1.099 39 L CA 1.644 56.517 54.840 0.055 0.000 0.816 39 L CB -1.490 40.636 42.059 0.113 0.000 0.952 39 L HN 0.778 nan 8.230 nan 0.000 0.455 40 I N -0.784 119.800 120.570 0.024 0.000 2.286 40 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 40 I C 0.966 177.064 176.117 -0.032 0.000 1.104 40 I CA 1.941 63.226 61.300 -0.026 0.000 1.397 40 I CB -2.080 35.907 38.000 -0.021 0.000 1.072 40 I HN 0.451 nan 8.210 nan 0.000 0.417 41 P HA -0.196 nan 4.420 nan 0.000 0.216 41 P C 1.677 178.965 177.300 -0.019 0.000 1.150 41 P CA 1.432 64.522 63.100 -0.017 0.000 0.837 41 P CB -0.180 31.515 31.700 -0.008 0.000 0.786 42 Q N -0.637 119.154 119.800 -0.014 0.000 2.061 42 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 42 Q C 2.256 178.242 176.000 -0.022 0.000 0.984 42 Q CA 1.833 57.628 55.803 -0.013 0.000 0.846 42 Q CB -0.775 27.960 28.738 -0.004 0.000 0.902 42 Q HN 0.194 nan 8.270 nan 0.000 0.421 43 A N 1.280 124.079 122.820 -0.036 0.000 1.898 43 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 43 A C 2.384 179.933 177.584 -0.058 0.000 1.181 43 A CA 1.977 53.982 52.037 -0.054 0.000 0.620 43 A CB -0.973 17.974 19.000 -0.088 0.000 0.819 43 A HN 0.407 nan 8.150 nan 0.000 0.442 44 R N 0.374 120.840 120.500 -0.056 0.000 2.091 44 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 44 R C 2.564 178.842 176.300 -0.036 0.000 1.136 44 R CA 2.597 58.667 56.100 -0.050 0.000 0.959 44 R CB -1.940 28.334 30.300 -0.044 0.000 0.856 44 R HN 1.019 nan 8.270 nan 0.000 0.437 45 S N -0.168 115.515 115.700 -0.028 0.000 2.387 45 S HA 0.163 4.633 4.470 -0.000 0.000 0.226 45 S C 2.475 177.063 174.600 -0.019 0.000 1.026 45 S CA 1.014 59.202 58.200 -0.021 0.000 0.972 45 S CB -0.355 62.836 63.200 -0.015 0.000 0.814 45 S HN 0.876 nan 8.310 nan 0.000 0.477 46 A N 1.320 124.127 122.820 -0.022 0.000 2.125 46 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 46 A C 2.041 179.613 177.584 -0.021 0.000 1.156 46 A CA 1.056 53.082 52.037 -0.018 0.000 0.671 46 A CB -0.765 18.224 19.000 -0.018 0.000 0.794 46 A HN 0.632 nan 8.150 nan 0.000 0.459 47 I N -1.249 119.303 120.570 -0.029 0.000 2.296 47 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 47 I C 3.259 179.364 176.117 -0.021 0.000 1.087 47 I CA 1.134 62.416 61.300 -0.030 0.000 1.393 47 I CB -0.713 37.262 38.000 -0.042 0.000 1.093 47 I HN 0.470 nan 8.210 nan 0.000 0.421 48 Q N 0.906 120.694 119.800 -0.020 0.000 2.152 48 Q HA -0.272 4.067 4.340 -0.000 0.000 0.206 48 Q C 2.222 178.215 176.000 -0.011 0.000 0.985 48 Q CA 2.721 58.514 55.803 -0.015 0.000 0.863 48 Q CB -1.896 26.833 28.738 -0.015 0.000 0.904 48 Q HN 0.727 nan 8.270 nan 0.000 0.422 49 T N -4.504 110.044 114.554 -0.010 0.000 2.701 49 T HA 0.320 4.670 4.350 -0.000 0.000 0.263 49 T C 1.827 176.524 174.700 -0.005 0.000 1.040 49 T CA 2.226 64.322 62.100 -0.007 0.000 1.147 49 T CB -0.025 68.840 68.868 -0.005 0.000 0.865 49 T HN 1.401 nan 8.240 nan 0.000 0.426 50 G N 1.165 109.962 108.800 -0.005 0.000 4.332 50 G HA2 0.066 4.026 3.960 -0.000 0.000 0.198 50 G HA3 0.066 4.026 3.960 -0.000 0.000 0.198 50 G C 0.518 175.419 174.900 0.001 0.000 1.460 50 G CA 0.158 45.257 45.100 -0.002 0.000 0.900 50 G HN 0.896 nan 8.290 nan 0.000 0.325 51 N N 1.555 120.257 118.700 0.003 0.000 2.605 51 N HA 0.643 5.383 4.740 -0.000 0.000 0.282 51 N C 1.428 176.942 175.510 0.006 0.000 1.206 51 N CA 1.155 54.209 53.050 0.008 0.000 1.074 51 N CB 0.203 38.696 38.487 0.009 0.000 1.434 51 N HN 1.309 nan 8.380 nan 0.000 0.506 52 A N 1.102 123.926 122.820 0.007 0.000 1.929 52 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 52 A C 2.860 180.446 177.584 0.004 0.000 1.176 52 A CA 1.878 53.913 52.037 -0.003 0.000 0.628 52 A CB -0.622 18.375 19.000 -0.005 0.000 0.816 52 A HN 1.410 nan 8.150 nan 0.000 0.444 53 L N -1.246 119.997 121.223 0.033 0.000 2.079 53 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 53 L C 2.497 179.391 176.870 0.040 0.000 1.081 53 L CA 2.690 57.563 54.840 0.056 0.000 0.752 53 L CB -1.791 40.316 42.059 0.080 0.000 0.896 53 L HN 0.530 nan 8.230 nan 0.000 0.433 54 Q N 0.132 119.949 119.800 0.028 0.000 2.152 54 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 54 Q C 2.441 178.452 176.000 0.017 0.000 0.985 54 Q CA 1.771 57.589 55.803 0.024 0.000 0.863 54 Q CB -0.767 27.981 28.738 0.017 0.000 0.904 54 Q HN 0.809 nan 8.270 nan 0.000 0.422 55 G N 0.552 109.352 108.800 0.000 0.000 2.403 55 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 55 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 55 G C 1.488 176.379 174.900 -0.016 0.000 1.154 55 G CA 0.546 45.637 45.100 -0.015 0.000 0.784 55 G HN 0.303 nan 8.290 nan 0.000 0.538 56 L N 1.431 122.644 121.223 -0.017 0.000 2.027 56 L HA 0.123 4.463 4.340 -0.000 0.000 0.206 56 L C 3.176 180.081 176.870 0.058 0.000 1.074 56 L CA 2.788 57.626 54.840 -0.004 0.000 0.745 56 L CB -0.772 41.267 42.059 -0.034 0.000 0.898 56 L HN 0.261 nan 8.230 nan 0.000 0.433 57 K N -1.402 119.036 120.400 0.063 0.000 2.211 57 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 57 K C 1.873 178.521 176.600 0.079 0.000 1.047 57 K CA 2.069 58.403 56.287 0.078 0.000 0.935 57 K CB -1.810 30.731 32.500 0.068 0.000 0.728 57 K HN 0.629 nan 8.250 nan 0.000 0.452 58 T N 1.269 115.859 114.554 0.061 0.000 2.684 58 T HA -0.031 4.319 4.350 -0.000 0.000 0.253 58 T C 1.980 176.736 174.700 0.093 0.000 1.057 58 T CA 1.473 63.610 62.100 0.062 0.000 1.162 58 T CB -0.349 68.539 68.868 0.033 0.000 0.868 58 T HN 0.499 nan 8.240 nan 0.000 0.409 59 L N 0.551 121.819 121.223 0.076 0.000 2.265 59 L HA 0.225 4.565 4.340 -0.000 0.000 0.215 59 L C 1.784 178.798 176.870 0.240 0.000 1.117 59 L CA 1.245 56.161 54.840 0.125 0.000 0.782 59 L CB -1.562 40.465 42.059 -0.053 0.000 0.914 59 L HN 0.137 nan 8.230 nan 0.000 0.441 60 L N 0.964 122.303 121.223 0.192 0.000 2.762 60 L HA 0.092 4.432 4.340 -0.000 0.000 0.250 60 L C 0.405 177.393 176.870 0.197 0.000 1.160 60 L CA 0.035 55.006 54.840 0.217 0.000 0.951 60 L CB -0.588 41.583 42.059 0.188 0.000 1.148 60 L HN 0.599 nan 8.230 nan 0.000 0.424 61 S N -2.693 113.141 115.700 0.224 0.000 2.532 61 S HA 0.444 4.914 4.470 -0.000 0.000 0.299 61 S C -0.560 174.255 174.600 0.359 0.000 1.105 61 S CA -0.595 57.766 58.200 0.268 0.000 1.018 61 S CB 1.248 64.626 63.200 0.296 0.000 1.021 61 S HN 0.214 nan 8.310 nan 0.000 0.483 62 Y N 0.205 120.533 120.300 0.047 0.000 2.973 62 Y HA -0.179 4.371 4.550 -0.000 0.000 0.153 62 Y C 0.447 176.326 175.900 -0.034 0.000 1.748 62 Y CA 0.401 58.508 58.100 0.011 0.000 0.920 62 Y CB -2.294 36.175 38.460 0.015 0.000 1.478 62 Y HN 0.953 nan 8.280 nan 0.000 0.366 63 V N -0.479 119.431 119.914 -0.008 0.000 2.863 63 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 63 V C -1.768 174.215 176.094 -0.184 0.000 1.061 63 V CA -2.326 59.851 62.300 -0.206 0.000 1.024 63 V CB 1.385 33.179 31.823 -0.048 0.000 1.049 63 V HN 0.222 nan 8.190 nan 0.000 0.471 64 P HA 0.301 nan 4.420 nan 0.000 0.274 64 P C -0.081 177.167 177.300 -0.086 0.000 1.291 64 P CA 0.599 63.614 63.100 -0.142 0.000 0.815 64 P CB -0.387 31.225 31.700 -0.147 0.000 0.897 65 Y N 1.326 121.584 120.300 -0.071 0.000 2.550 65 Y HA 0.368 4.918 4.550 -0.000 0.000 0.343 65 Y C 1.474 177.343 175.900 -0.052 0.000 1.245 65 Y CA -1.061 56.998 58.100 -0.069 0.000 1.462 65 Y CB -0.469 37.955 38.460 -0.061 0.000 1.340 65 Y HN 0.683 nan 8.280 nan 0.000 0.604 66 G N 2.589 111.354 108.800 -0.058 0.000 2.257 66 G HA2 0.304 4.264 3.960 -0.000 0.000 0.235 66 G HA3 0.304 4.264 3.960 -0.000 0.000 0.235 66 G C 0.074 174.958 174.900 -0.028 0.000 1.225 66 G CA 0.687 45.762 45.100 -0.043 0.000 0.878 66 G HN 1.052 nan 8.290 nan 0.000 0.505 67 N N 0.050 118.740 118.700 -0.017 0.000 3.479 67 N HA 0.215 4.955 4.740 -0.000 0.000 0.336 67 N C 0.708 176.215 175.510 -0.005 0.000 1.623 67 N CA 0.045 53.089 53.050 -0.011 0.000 0.759 67 N CB 1.261 39.744 38.487 -0.007 0.000 2.016 67 N HN 0.379 nan 8.380 nan 0.000 0.637 68 D N -1.033 119.366 120.400 -0.002 0.000 2.431 68 D HA 0.043 4.683 4.640 -0.000 0.000 0.235 68 D C 0.710 177.014 176.300 0.006 0.000 0.980 68 D CA 0.446 54.447 54.000 0.001 0.000 0.912 68 D CB -0.541 40.260 40.800 0.001 0.000 1.056 68 D HN 0.212 nan 8.370 nan 0.000 0.494 69 V N -0.659 119.260 119.914 0.007 0.000 2.324 69 V HA 0.516 4.636 4.120 -0.000 0.000 0.244 69 V C 1.436 177.541 176.094 0.017 0.000 1.144 69 V CA 0.259 62.566 62.300 0.012 0.000 1.158 69 V CB -0.937 30.892 31.823 0.011 0.000 1.254 69 V HN 0.260 nan 8.190 nan 0.000 0.492 70 Q N 2.502 122.315 119.800 0.022 0.000 2.311 70 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 70 Q C 2.091 178.115 176.000 0.040 0.000 0.954 70 Q CA 1.653 57.476 55.803 0.033 0.000 0.885 70 Q CB -0.748 28.010 28.738 0.033 0.000 0.963 70 Q HN 1.200 nan 8.270 nan 0.000 0.471 71 E N 0.234 120.453 120.200 0.032 0.000 2.209 71 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 71 E C 2.278 178.902 176.600 0.040 0.000 0.993 71 E CA 1.934 58.354 56.400 0.033 0.000 0.819 71 E CB -1.327 28.387 29.700 0.024 0.000 0.745 71 E HN 1.161 nan 8.360 nan 0.000 0.477 72 V N 0.615 120.553 119.914 0.040 0.000 2.407 72 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 72 V C 2.522 178.661 176.094 0.074 0.000 1.041 72 V CA 2.149 64.478 62.300 0.048 0.000 1.040 72 V CB -0.404 31.438 31.823 0.032 0.000 0.671 72 V HN 0.387 nan 8.190 nan 0.000 0.455 73 R N -0.094 120.448 120.500 0.071 0.000 2.090 73 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 73 R C 2.362 178.750 176.300 0.145 0.000 1.110 73 R CA 1.676 57.841 56.100 0.109 0.000 0.973 73 R CB -0.555 29.804 30.300 0.099 0.000 0.869 73 R HN 0.688 nan 8.270 nan 0.000 0.440 74 T N 1.040 115.654 114.554 0.100 0.000 2.652 74 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 74 T C 2.395 177.138 174.700 0.072 0.000 1.039 74 T CA 2.029 64.179 62.100 0.084 0.000 1.153 74 T CB -0.519 68.384 68.868 0.058 0.000 0.863 74 T HN 0.492 nan 8.240 nan 0.000 0.428 75 Q N 0.237 120.077 119.800 0.066 0.000 2.234 75 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 75 Q C 1.908 177.933 176.000 0.042 0.000 0.980 75 Q CA 1.951 57.781 55.803 0.044 0.000 0.869 75 Q CB -1.402 27.362 28.738 0.044 0.000 0.912 75 Q HN 0.844 nan 8.270 nan 0.000 0.436 76 Y N -0.088 120.184 120.300 -0.046 0.000 2.153 76 Y HA -0.031 4.519 4.550 -0.000 0.000 0.289 76 Y C 2.210 178.018 175.900 -0.154 0.000 1.127 76 Y CA 1.645 59.683 58.100 -0.103 0.000 1.131 76 Y CB -0.205 38.179 38.460 -0.126 0.000 0.995 76 Y HN 0.334 nan 8.280 nan 0.000 0.505 77 L N 0.631 121.867 121.223 0.022 0.000 2.012 77 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 77 L C 1.974 178.830 176.870 -0.023 0.000 1.073 77 L CA 2.187 57.009 54.840 -0.030 0.000 0.748 77 L CB -0.762 41.363 42.059 0.109 0.000 0.891 77 L HN 0.229 nan 8.230 nan 0.000 0.431 78 N N 0.433 119.122 118.700 -0.019 0.000 2.091 78 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 78 N C 1.776 177.232 175.510 -0.089 0.000 1.021 78 N CA 1.826 54.855 53.050 -0.035 0.000 0.862 78 N CB -0.590 37.884 38.487 -0.022 0.000 1.018 78 N HN 0.618 nan 8.380 nan 0.000 0.429 79 A N 0.272 123.002 122.820 -0.150 0.000 1.872 79 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 79 A C 2.159 179.603 177.584 -0.234 0.000 1.187 79 A CA 0.939 52.856 52.037 -0.199 0.000 0.614 79 A CB -1.035 17.811 19.000 -0.256 0.000 0.826 79 A HN 0.314 nan 8.150 nan 0.000 0.442 80 F N 0.259 119.928 119.950 -0.468 0.000 2.091 80 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 80 F C 2.218 177.828 175.800 -0.316 0.000 1.103 80 F CA 2.229 59.956 58.000 -0.454 0.000 1.228 80 F CB -0.223 38.427 39.000 -0.584 0.000 0.984 80 F HN 0.083 nan 8.300 nan 0.000 0.477 81 V N 0.062 119.799 119.914 -0.296 0.000 2.548 81 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 81 V C 1.763 177.687 176.094 -0.283 0.000 1.055 81 V CA 2.404 64.502 62.300 -0.337 0.000 1.065 81 V CB -0.537 31.233 31.823 -0.089 0.000 0.681 81 V HN 0.318 nan 8.190 nan 0.000 0.462 82 D N -0.379 119.896 120.400 -0.208 0.000 2.144 82 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 82 D C 2.133 178.321 176.300 -0.186 0.000 0.984 82 D CA 1.518 55.422 54.000 -0.159 0.000 0.834 82 D CB -0.142 40.587 40.800 -0.118 0.000 0.955 82 D HN 0.383 nan 8.370 nan 0.000 0.465 83 V N 0.691 120.449 119.914 -0.260 0.000 2.261 83 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 83 V C 2.564 178.492 176.094 -0.276 0.000 1.047 83 V CA 1.188 63.335 62.300 -0.254 0.000 1.015 83 V CB -0.501 31.147 31.823 -0.292 0.000 0.642 83 V HN 0.252 nan 8.190 nan 0.000 0.446 84 L N -0.042 120.890 121.223 -0.485 0.000 2.131 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 84 L C 2.548 179.347 176.870 -0.118 0.000 1.092 84 L CA 1.445 55.989 54.840 -0.494 0.000 0.759 84 L CB -0.716 40.733 42.059 -1.017 0.000 0.903 84 L HN 0.318 nan 8.230 nan 0.000 0.435 85 S N 0.740 116.360 115.700 -0.133 0.000 2.399 85 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 85 S C 0.920 175.522 174.600 0.004 0.000 1.022 85 S CA 1.484 59.661 58.200 -0.039 0.000 0.983 85 S CB -0.358 62.805 63.200 -0.061 0.000 0.803 85 S HN 0.645 nan 8.310 nan 0.000 0.480 86 N N 0.546 119.239 118.700 -0.011 0.000 2.535 86 N HA 0.334 5.074 4.740 -0.000 0.000 0.294 86 N C -0.841 174.688 175.510 0.033 0.000 1.408 86 N CA -0.109 52.946 53.050 0.008 0.000 0.927 86 N CB -0.137 38.342 38.487 -0.012 0.000 1.276 86 N HN 0.240 nan 8.380 nan 0.000 0.505 87 I N 0.378 121.003 120.570 0.091 0.000 2.355 87 I HA 0.428 4.597 4.170 -0.000 0.000 0.288 87 I C 0.840 177.020 176.117 0.104 0.000 0.999 87 I CA -1.078 60.301 61.300 0.133 0.000 1.163 87 I CB 1.109 39.279 38.000 0.283 0.000 1.316 87 I HN 0.279 nan 8.210 nan 0.000 0.454 88 R N 4.240 124.767 120.500 0.045 0.000 2.585 88 R HA 0.310 4.650 4.340 -0.000 0.000 0.275 88 R C 1.182 177.460 176.300 -0.036 0.000 1.018 88 R CA 0.616 56.719 56.100 0.006 0.000 1.072 88 R CB -0.327 29.971 30.300 -0.003 0.000 0.953 88 R HN 0.905 nan 8.270 nan 0.000 0.419 89 A N 2.238 125.020 122.820 -0.063 0.000 1.948 89 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 89 A C 2.659 180.154 177.584 -0.147 0.000 1.177 89 A CA 2.267 54.223 52.037 -0.135 0.000 0.636 89 A CB -0.721 18.214 19.000 -0.108 0.000 0.815 89 A HN 1.715 nan 8.150 nan 0.000 0.449 90 A N -0.605 122.160 122.820 -0.091 0.000 2.070 90 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 90 A C 1.574 179.109 177.584 -0.081 0.000 1.159 90 A CA 1.648 53.637 52.037 -0.079 0.000 0.656 90 A CB -0.342 18.628 19.000 -0.049 0.000 0.800 90 A HN 0.481 nan 8.150 nan 0.000 0.453 91 D N -0.457 119.896 120.400 -0.079 0.000 2.348 91 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 91 D C 1.720 177.963 176.300 -0.095 0.000 0.998 91 D CA 0.303 54.270 54.000 -0.055 0.000 0.873 91 D CB -0.039 40.755 40.800 -0.009 0.000 0.925 91 D HN 0.537 nan 8.370 nan 0.000 0.524 92 I N 2.177 122.612 120.570 -0.224 0.000 2.142 92 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 92 I C -0.484 175.482 176.117 -0.252 0.000 1.078 92 I CA 1.121 62.166 61.300 -0.425 0.000 1.343 92 I CB -1.636 35.839 38.000 -0.875 0.000 1.046 92 I HN -0.016 nan 8.210 nan 0.000 0.405 93 P HA -0.161 nan 4.420 nan 0.000 0.219 93 P C 1.298 178.564 177.300 -0.056 0.000 1.146 93 P CA 1.861 64.894 63.100 -0.112 0.000 0.808 93 P CB 0.026 31.669 31.700 -0.094 0.000 0.779 94 A N -0.516 122.277 122.820 -0.046 0.000 1.930 94 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 94 A C 2.570 180.163 177.584 0.015 0.000 1.176 94 A CA 1.592 53.622 52.037 -0.012 0.000 0.632 94 A CB -1.831 17.163 19.000 -0.010 0.000 0.819 94 A HN 0.188 nan 8.150 nan 0.000 0.445 95 F N -0.720 119.249 119.950 0.030 0.000 2.060 95 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 95 F C 2.568 178.427 175.800 0.098 0.000 1.120 95 F CA 2.006 60.058 58.000 0.087 0.000 1.205 95 F CB -1.211 37.886 39.000 0.162 0.000 0.986 95 F HN 0.171 nan 8.300 nan 0.000 0.470 96 V N 1.418 121.391 119.914 0.099 0.000 2.469 96 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 96 V C 2.686 178.817 176.094 0.063 0.000 1.064 96 V CA 3.411 65.775 62.300 0.106 0.000 1.066 96 V CB -1.070 30.812 31.823 0.099 0.000 0.667 96 V HN 0.790 nan 8.190 nan 0.000 0.461 97 K N -0.621 119.801 120.400 0.035 0.000 2.097 97 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 97 K C 1.898 178.517 176.600 0.033 0.000 1.050 97 K CA 1.669 57.971 56.287 0.025 0.000 0.938 97 K CB -0.666 31.840 32.500 0.010 0.000 0.718 97 K HN 0.758 nan 8.250 nan 0.000 0.442 98 E N -0.651 119.573 120.200 0.041 0.000 2.216 98 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 98 E C 0.432 177.063 176.600 0.053 0.000 0.988 98 E CA -0.076 56.349 56.400 0.043 0.000 0.834 98 E CB -0.231 29.496 29.700 0.044 0.000 0.772 98 E HN 0.516 nan 8.360 nan 0.000 0.479 99 C N 1.548 120.889 119.300 0.069 0.000 2.665 99 C HA 0.065 4.525 4.460 -0.000 0.000 0.416 99 C C 1.178 176.207 174.990 0.064 0.000 1.305 99 C CA -0.290 58.776 59.018 0.080 0.000 1.903 99 C CB 0.187 27.992 27.740 0.109 0.000 2.704 99 C HN 0.246 nan 8.230 nan 0.000 0.629 100 S N 1.136 116.873 115.700 0.062 0.000 2.614 100 S HA 0.128 4.598 4.470 -0.000 0.000 0.265 100 S C 1.309 175.936 174.600 0.046 0.000 1.303 100 S CA -0.108 58.120 58.200 0.047 0.000 1.000 100 S CB 0.788 64.014 63.200 0.043 0.000 0.935 100 S HN 0.845 nan 8.310 nan 0.000 0.551 101 T N 2.084 116.657 114.554 0.032 0.000 2.867 101 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 101 T C 1.642 176.355 174.700 0.022 0.000 1.057 101 T CA 1.290 63.406 62.100 0.027 0.000 1.136 101 T CB -0.317 68.561 68.868 0.016 0.000 0.874 101 T HN 0.780 nan 8.240 nan 0.000 0.466 102 E N 1.343 121.553 120.200 0.017 0.000 2.051 102 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 102 E C 2.112 178.728 176.600 0.026 0.000 0.991 102 E CA 1.105 57.509 56.400 0.006 0.000 0.799 102 E CB -0.008 29.688 29.700 -0.007 0.000 0.748 102 E HN 0.590 nan 8.360 nan 0.000 0.449 103 E N 0.199 120.430 120.200 0.051 0.000 2.077 103 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 103 E C 2.156 178.818 176.600 0.102 0.000 0.989 103 E CA 0.951 57.403 56.400 0.086 0.000 0.800 103 E CB 0.017 29.777 29.700 0.099 0.000 0.746 103 E HN 0.317 nan 8.360 nan 0.000 0.452 104 I N 1.640 122.264 120.570 0.089 0.000 2.133 104 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 104 I C 2.568 178.734 176.117 0.082 0.000 1.074 104 I CA 1.906 63.266 61.300 0.100 0.000 1.342 104 I CB -1.805 36.243 38.000 0.080 0.000 1.053 104 I HN 0.194 nan 8.210 nan 0.000 0.404 105 D N 0.632 121.059 120.400 0.045 0.000 2.190 105 D HA -0.268 4.372 4.640 -0.000 0.000 0.200 105 D C 1.926 178.223 176.300 -0.004 0.000 0.992 105 D CA 1.817 55.827 54.000 0.018 0.000 0.854 105 D CB -0.735 40.060 40.800 -0.008 0.000 0.936 105 D HN 0.363 nan 8.370 nan 0.000 0.462 106 N N -0.776 117.927 118.700 0.006 0.000 2.207 106 N HA 0.062 4.802 4.740 -0.000 0.000 0.182 106 N C 1.754 177.283 175.510 0.032 0.000 1.020 106 N CA 0.602 53.638 53.050 -0.024 0.000 0.858 106 N CB -0.116 38.396 38.487 0.042 0.000 0.991 106 N HN 0.563 nan 8.380 nan 0.000 0.427 107 I N -0.138 120.512 120.570 0.133 0.000 2.252 107 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 107 I C 1.361 177.622 176.117 0.239 0.000 1.102 107 I CA 0.848 62.288 61.300 0.233 0.000 1.385 107 I CB 0.058 38.241 38.000 0.305 0.000 1.064 107 I HN -0.084 nan 8.210 nan 0.000 0.414 108 V N 1.308 121.337 119.914 0.190 0.000 2.407 108 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 108 V C 2.318 178.556 176.094 0.240 0.000 1.055 108 V CA 2.038 64.475 62.300 0.230 0.000 1.049 108 V CB -1.163 30.780 31.823 0.200 0.000 0.662 108 V HN 0.527 nan 8.190 nan 0.000 0.455 109 N N -0.104 118.632 118.700 0.060 0.000 2.166 109 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 109 N C 1.693 177.098 175.510 -0.176 0.000 1.019 109 N CA 1.630 54.620 53.050 -0.100 0.000 0.856 109 N CB -0.145 38.153 38.487 -0.315 0.000 0.993 109 N HN 0.454 nan 8.380 nan 0.000 0.426 110 F N 0.986 120.868 119.950 -0.113 0.000 2.335 110 F HA 0.180 4.707 4.527 -0.000 0.000 0.296 110 F C 2.234 178.050 175.800 0.027 0.000 1.091 110 F CA 0.077 57.927 58.000 -0.250 0.000 1.399 110 F CB -0.351 38.047 39.000 -1.004 0.000 1.067 110 F HN -0.041 nan 8.300 nan 0.000 0.520 111 I N -1.276 119.495 120.570 0.335 0.000 2.163 111 I HA -0.368 3.801 4.170 -0.000 0.000 0.243 111 I C 2.087 178.303 176.117 0.165 0.000 1.085 111 I CA 1.632 63.112 61.300 0.300 0.000 1.347 111 I CB -0.593 37.557 38.000 0.250 0.000 1.044 111 I HN 0.053 nan 8.210 nan 0.000 0.408 112 Y N 0.722 121.114 120.300 0.152 0.000 2.293 112 Y HA -0.249 4.301 4.550 -0.000 0.000 0.291 112 Y C 2.920 178.860 175.900 0.066 0.000 1.137 112 Y CA 1.977 60.129 58.100 0.087 0.000 1.202 112 Y CB -0.666 37.830 38.460 0.061 0.000 0.990 112 Y HN 0.108 nan 8.280 nan 0.000 0.537 113 R N 0.238 120.874 120.500 0.227 0.000 2.153 113 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 113 R C 2.405 178.809 176.300 0.174 0.000 1.072 113 R CA 1.193 57.395 56.100 0.169 0.000 0.990 113 R CB -1.864 28.527 30.300 0.152 0.000 0.889 113 R HN 0.452 nan 8.270 nan 0.000 0.452 114 G N 0.975 109.896 108.800 0.202 0.000 2.402 114 G HA2 0.050 4.010 3.960 -0.000 0.000 0.216 114 G HA3 0.050 4.010 3.960 -0.000 0.000 0.216 114 G C 0.841 175.803 174.900 0.104 0.000 1.162 114 G CA 0.391 45.596 45.100 0.173 0.000 0.777 114 G HN 0.470 nan 8.290 nan 0.000 0.539 115 L N 1.084 122.355 121.223 0.080 0.000 2.565 115 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 115 L C 0.969 177.875 176.870 0.060 0.000 1.137 115 L CA 0.198 55.062 54.840 0.041 0.000 0.915 115 L CB 0.622 42.673 42.059 -0.015 0.000 1.232 115 L HN 0.284 nan 8.230 nan 0.000 0.473 116 A N 2.679 125.528 122.820 0.048 0.000 1.920 116 A HA 0.084 4.404 4.320 -0.000 0.000 0.204 116 A C 0.091 177.696 177.584 0.035 0.000 1.850 116 A CA -0.073 51.992 52.037 0.047 0.000 1.593 116 A CB 0.140 19.174 19.000 0.058 0.000 1.470 116 A HN 0.658 nan 8.150 nan 0.000 0.377 123 S N -0.798 114.903 115.700 0.002 0.000 2.607 123 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 123 S C 1.234 175.844 174.600 0.017 0.000 1.166 123 S CA 0.364 58.569 58.200 0.009 0.000 1.021 123 S CB 0.646 63.852 63.200 0.009 0.000 1.113 123 S HN 0.831 nan 8.310 nan 0.000 0.531 124 S N 0.609 116.322 115.700 0.021 0.000 2.575 124 S HA 0.014 4.484 4.470 -0.000 0.000 0.215 124 S C 1.706 176.337 174.600 0.052 0.000 0.966 124 S CA 0.012 58.227 58.200 0.026 0.000 0.911 124 S CB 0.114 63.324 63.200 0.017 0.000 0.780 124 S HN 0.459 nan 8.310 nan 0.000 0.514 125 V N 2.409 122.362 119.914 0.066 0.000 2.380 125 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 125 V C 1.830 178.056 176.094 0.220 0.000 1.063 125 V CA 1.698 64.075 62.300 0.128 0.000 1.055 125 V CB -0.490 31.403 31.823 0.117 0.000 0.657 125 V HN 0.516 nan 8.190 nan 0.000 0.455 126 L N -1.035 120.265 121.223 0.128 0.000 2.043 126 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 126 L C 2.434 179.408 176.870 0.173 0.000 1.075 126 L CA 1.876 56.793 54.840 0.128 0.000 0.752 126 L CB -0.546 41.546 42.059 0.055 0.000 0.891 126 L HN 0.374 nan 8.230 nan 0.000 0.432 127 L N -0.105 121.175 121.223 0.095 0.000 2.141 127 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 127 L C 2.128 179.072 176.870 0.122 0.000 1.094 127 L CA 1.599 56.474 54.840 0.057 0.000 0.763 127 L CB -0.616 41.444 42.059 0.003 0.000 0.908 127 L HN 0.270 nan 8.230 nan 0.000 0.437 128 N N -1.807 116.968 118.700 0.125 0.000 2.270 128 N HA -0.195 4.545 4.740 -0.000 0.000 0.181 128 N C 1.632 177.180 175.510 0.063 0.000 1.016 128 N CA 1.044 54.138 53.050 0.073 0.000 0.870 128 N CB -0.206 38.297 38.487 0.026 0.000 0.979 128 N HN 0.324 nan 8.380 nan 0.000 0.431 129 W N 0.355 121.673 121.300 0.030 0.000 2.379 129 W HA -0.063 4.597 4.660 -0.000 0.000 0.307 129 W C 2.636 179.188 176.519 0.056 0.000 1.200 129 W CA 1.316 58.682 57.345 0.034 0.000 1.297 129 W CB -0.741 28.737 29.460 0.030 0.000 1.140 129 W HN 0.270 nan 8.180 nan 0.000 0.507 130 H N 0.545 119.741 119.070 0.211 0.000 2.387 130 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 130 H C 1.963 177.326 175.328 0.059 0.000 1.099 130 H CA 2.153 58.256 56.048 0.091 0.000 1.315 130 H CB -0.249 29.493 29.762 -0.033 0.000 1.380 130 H HN 0.277 nan 8.280 nan 0.000 0.513 131 E N 0.381 120.672 120.200 0.152 0.000 2.077 131 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 131 E C 2.521 179.114 176.600 -0.013 0.000 0.989 131 E CA 1.744 58.186 56.400 0.069 0.000 0.800 131 E CB 0.050 29.784 29.700 0.055 0.000 0.746 131 E HN 0.553 nan 8.360 nan 0.000 0.452 132 K N 0.617 120.994 120.400 -0.039 0.000 2.021 132 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 132 K C 2.138 178.712 176.600 -0.043 0.000 1.047 132 K CA 1.247 57.488 56.287 -0.077 0.000 0.943 132 K CB -1.436 30.957 32.500 -0.178 0.000 0.725 132 K HN 0.224 nan 8.250 nan 0.000 0.439 133 V N -1.470 118.445 119.914 0.001 0.000 3.383 133 V HA 0.002 4.122 4.120 -0.000 0.000 0.272 133 V C 1.782 177.861 176.094 -0.025 0.000 1.181 133 V CA 1.323 63.646 62.300 0.038 0.000 1.171 133 V CB -0.319 31.595 31.823 0.151 0.000 0.800 133 V HN 0.188 nan 8.190 nan 0.000 0.515 134 V N 1.383 121.248 119.914 -0.082 0.000 2.690 134 V HA -0.008 4.112 4.120 -0.000 0.000 0.240 134 V C 2.618 178.689 176.094 -0.038 0.000 1.078 134 V CA 1.434 63.681 62.300 -0.089 0.000 1.102 134 V CB 0.407 32.127 31.823 -0.172 0.000 0.800 134 V HN 0.758 nan 8.190 nan 0.000 0.479 135 E N 1.392 121.573 120.200 -0.032 0.000 2.208 135 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 135 E C 1.941 178.532 176.600 -0.015 0.000 0.988 135 E CA 1.891 58.280 56.400 -0.018 0.000 0.828 135 E CB -0.243 29.447 29.700 -0.017 0.000 0.763 135 E HN 0.733 nan 8.360 nan 0.000 0.478 136 I N -2.683 117.877 120.570 -0.017 0.000 4.035 136 I HA 0.249 4.419 4.170 -0.000 0.000 0.321 136 I C 1.343 177.460 176.117 0.001 0.000 1.289 136 I CA 0.024 61.318 61.300 -0.010 0.000 1.236 136 I CB 1.086 39.075 38.000 -0.017 0.000 1.076 136 I HN -0.125 nan 8.210 nan 0.000 0.418 137 S N 1.057 116.760 115.700 0.004 0.000 2.663 137 S HA 0.636 5.106 4.470 -0.000 0.000 0.243 137 S C 0.652 175.258 174.600 0.009 0.000 1.009 137 S CA 0.213 58.421 58.200 0.013 0.000 0.988 137 S CB -0.371 62.847 63.200 0.029 0.000 0.896 137 S HN 0.956 nan 8.310 nan 0.000 0.502 138 G N 1.317 110.119 108.800 0.003 0.000 2.829 138 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.628 138 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.628 138 G C 0.141 175.043 174.900 0.003 0.000 1.412 138 G CA -0.348 44.754 45.100 0.004 0.000 0.864 138 G HN 0.239 nan 8.290 nan 0.000 0.544 139 I N 1.391 121.966 120.570 0.009 0.000 3.030 139 I HA 0.192 4.362 4.170 -0.000 0.000 0.270 139 I C 2.892 179.020 176.117 0.019 0.000 1.211 139 I CA 1.560 62.870 61.300 0.017 0.000 1.479 139 I CB -0.632 37.382 38.000 0.024 0.000 1.105 139 I HN 0.797 nan 8.210 nan 0.000 0.447 140 G N 1.314 110.121 108.800 0.012 0.000 2.475 140 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 140 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 140 G C 1.891 176.796 174.900 0.009 0.000 1.125 140 G CA 1.318 46.423 45.100 0.008 0.000 0.755 140 G HN 0.620 nan 8.290 nan 0.000 0.565 141 C N 0.367 119.677 119.300 0.017 0.000 2.393 141 C HA -0.043 4.417 4.460 -0.000 0.000 0.276 141 C C 2.692 177.703 174.990 0.035 0.000 1.215 141 C CA 0.922 59.956 59.018 0.027 0.000 1.743 141 C CB -1.398 26.364 27.740 0.038 0.000 2.044 141 C HN 0.392 nan 8.230 nan 0.000 0.464 142 I N 1.297 121.901 120.570 0.058 0.000 2.208 142 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 142 I C 2.871 178.976 176.117 -0.020 0.000 1.097 142 I CA 1.682 63.020 61.300 0.064 0.000 1.363 142 I CB -0.499 37.586 38.000 0.142 0.000 1.051 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 V N 0.802 120.710 119.914 -0.009 0.000 2.324 143 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 143 V C 2.556 178.626 176.094 -0.040 0.000 1.060 143 V CA 1.972 64.257 62.300 -0.026 0.000 1.042 143 V CB -0.754 31.061 31.823 -0.013 0.000 0.650 143 V HN 0.389 nan 8.190 nan 0.000 0.450 144 R N -0.703 119.778 120.500 -0.032 0.000 2.090 144 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 144 R C 2.215 178.477 176.300 -0.063 0.000 1.110 144 R CA 1.100 57.175 56.100 -0.041 0.000 0.973 144 R CB -0.396 29.886 30.300 -0.029 0.000 0.869 144 R HN 0.409 nan 8.270 nan 0.000 0.440 145 V N 1.447 121.321 119.914 -0.067 0.000 2.407 145 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 145 V C 2.175 178.182 176.094 -0.144 0.000 1.055 145 V CA 1.514 63.751 62.300 -0.105 0.000 1.049 145 V CB -0.353 31.415 31.823 -0.090 0.000 0.662 145 V HN 0.304 nan 8.190 nan 0.000 0.455 146 L N -0.023 121.116 121.223 -0.140 0.000 2.265 146 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 146 L C 2.076 178.888 176.870 -0.096 0.000 1.117 146 L CA 1.436 56.197 54.840 -0.131 0.000 0.782 146 L CB -0.442 41.552 42.059 -0.107 0.000 0.914 146 L HN 0.461 nan 8.230 nan 0.000 0.441 147 N N -1.106 117.545 118.700 -0.083 0.000 2.324 147 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 147 N C 0.401 175.865 175.510 -0.076 0.000 1.046 147 N CA 0.310 53.318 53.050 -0.069 0.000 0.898 147 N CB -0.148 38.305 38.487 -0.057 0.000 1.079 147 N HN -0.063 nan 8.380 nan 0.000 0.456 148 S N 2.067 117.716 115.700 -0.085 0.000 4.357 148 S HA -0.163 4.307 4.470 -0.000 0.000 0.524 148 S C 0.508 175.052 174.600 -0.094 0.000 1.014 148 S CA 0.379 58.521 58.200 -0.097 0.000 1.149 148 S CB -0.394 62.731 63.200 -0.125 0.000 0.837 148 S HN 0.181 nan 8.310 nan 0.000 0.497 149 R N 0.000 120.452 120.500 -0.079 0.000 2.786 149 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 149 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 149 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535