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 3ezh_1_B DATA FIRST_RESID 42 DATA SEQUENCE GSAHAINKAG SLRXQSYRLL AAVPLSEKDK PLIKEXEQTA FSAELTRAAE DATA SEQUENCE RDGQLAQLQG LQDYWRNELI PALXRAQNRE TVSADVSQFV AGLDQLVSGF DATA SEQUENCE DRTTEXRIET AAA 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 42 G C 0.000 174.897 174.900 -0.005 0.000 0.946 42 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 43 S N -0.532 115.148 115.700 -0.034 0.000 2.357 43 S HA 0.153 4.625 4.470 0.002 0.000 0.221 43 S C 2.625 177.218 174.600 -0.012 0.000 1.031 43 S CA 2.139 60.297 58.200 -0.070 0.000 0.982 43 S CB -0.575 62.586 63.200 -0.065 0.000 0.853 43 S HN 1.794 nan 8.310 nan 0.000 0.458 44 A N 1.347 124.182 122.820 0.025 0.000 1.940 44 A HA -0.149 4.173 4.320 0.002 0.000 0.219 44 A C 2.125 179.758 177.584 0.081 0.000 1.176 44 A CA 2.081 54.147 52.037 0.049 0.000 0.631 44 A CB -1.466 17.562 19.000 0.047 0.000 0.814 44 A HN 0.816 nan 8.150 nan 0.000 0.446 45 H N -0.226 118.840 119.070 -0.007 0.000 2.389 45 H HA 0.137 4.694 4.556 0.002 0.000 0.299 45 H C 2.116 177.453 175.328 0.015 0.000 1.081 45 H CA 1.593 57.642 56.048 0.001 0.000 1.345 45 H CB -0.227 29.529 29.762 -0.010 0.000 1.393 45 H HN 0.381 nan 8.280 nan 0.000 0.520 46 A N 0.427 123.226 122.820 -0.035 0.000 1.969 46 A HA -0.057 4.264 4.320 0.002 0.000 0.218 46 A C 2.459 180.114 177.584 0.118 0.000 1.169 46 A CA 1.366 53.373 52.037 -0.050 0.000 0.635 46 A CB -0.676 18.197 19.000 -0.212 0.000 0.810 46 A HN 0.510 nan 8.150 nan 0.000 0.445 47 I N -0.019 120.624 120.570 0.123 0.000 2.315 47 I HA -0.223 3.948 4.170 0.002 0.000 0.248 47 I C 2.454 178.594 176.117 0.039 0.000 1.117 47 I CA 1.377 62.770 61.300 0.156 0.000 1.404 47 I CB -0.374 37.691 38.000 0.107 0.000 1.071 47 I HN 0.399 nan 8.210 nan 0.000 0.419 48 N N 1.344 120.031 118.700 -0.022 0.000 2.106 48 N HA -0.182 4.560 4.740 0.002 0.000 0.188 48 N C 1.792 177.245 175.510 -0.095 0.000 1.029 48 N CA 1.574 54.589 53.050 -0.058 0.000 0.848 48 N CB 0.012 38.457 38.487 -0.070 0.000 1.007 48 N HN 0.046 nan 8.380 nan 0.000 0.423 49 K N 0.641 120.932 120.400 -0.180 0.000 2.057 49 K HA 0.070 4.391 4.320 0.002 0.000 0.206 49 K C 1.955 178.514 176.600 -0.069 0.000 1.050 49 K CA 1.061 57.255 56.287 -0.155 0.000 0.935 49 K CB -0.753 31.600 32.500 -0.246 0.000 0.715 49 K HN 0.287 nan 8.250 nan 0.000 0.439 50 A N 0.897 123.704 122.820 -0.021 0.000 1.902 50 A HA -0.068 4.254 4.320 0.002 0.000 0.217 50 A C 2.457 179.987 177.584 -0.090 0.000 1.181 50 A CA 2.042 54.041 52.037 -0.062 0.000 0.623 50 A CB -1.066 17.869 19.000 -0.109 0.000 0.818 50 A HN 0.377 nan 8.150 nan 0.000 0.443 51 G N 0.132 108.895 108.800 -0.061 0.000 2.442 51 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 51 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 51 G C 1.953 176.837 174.900 -0.026 0.000 1.141 51 G CA 1.820 46.890 45.100 -0.049 0.000 0.763 51 G HN 0.907 nan 8.290 nan 0.000 0.554 52 S N 0.596 116.282 115.700 -0.024 0.000 2.419 52 S HA -0.021 4.450 4.470 0.002 0.000 0.235 52 S C 2.308 176.920 174.600 0.019 0.000 1.019 52 S CA 1.057 59.257 58.200 -0.000 0.000 0.982 52 S CB -0.384 62.811 63.200 -0.008 0.000 0.789 52 S HN 0.311 nan 8.310 nan 0.000 0.490 53 L N 0.683 121.904 121.223 -0.002 0.000 2.187 53 L HA -0.040 4.301 4.340 0.002 0.000 0.213 53 L C 2.000 178.923 176.870 0.089 0.000 1.100 53 L CA 0.866 55.725 54.840 0.032 0.000 0.765 53 L CB -0.472 41.573 42.059 -0.023 0.000 0.904 53 L HN 0.274 nan 8.230 nan 0.000 0.437 57 S N 0.453 116.263 115.700 0.183 0.000 2.368 57 S HA -0.105 4.366 4.470 0.002 0.000 0.225 57 S C 1.395 176.016 174.600 0.035 0.000 1.030 57 S CA 1.388 59.667 58.200 0.132 0.000 0.999 57 S CB -0.203 63.099 63.200 0.169 0.000 0.844 57 S HN 0.291 nan 8.310 nan 0.000 0.459 58 Y N 1.322 121.683 120.300 0.102 0.000 2.457 58 Y HA 0.118 4.669 4.550 0.002 0.000 0.292 58 Y C 2.461 178.396 175.900 0.058 0.000 1.125 58 Y CA 0.616 58.759 58.100 0.072 0.000 1.254 58 Y CB -0.143 38.352 38.460 0.058 0.000 1.012 58 Y HN 0.104 nan 8.280 nan 0.000 0.555 59 R N 0.156 120.779 120.500 0.204 0.000 2.092 59 R HA -0.129 4.212 4.340 0.002 0.000 0.231 59 R C 1.831 178.191 176.300 0.101 0.000 1.119 59 R CA 1.258 57.438 56.100 0.133 0.000 0.970 59 R CB -0.426 29.939 30.300 0.109 0.000 0.864 59 R HN 0.339 nan 8.270 nan 0.000 0.440 60 L N 0.556 121.833 121.223 0.091 0.000 2.056 60 L HA -0.165 4.176 4.340 0.002 0.000 0.207 60 L C 2.394 179.287 176.870 0.039 0.000 1.078 60 L CA 0.627 55.501 54.840 0.057 0.000 0.749 60 L CB -0.370 41.719 42.059 0.049 0.000 0.901 60 L HN 0.276 nan 8.230 nan 0.000 0.433 61 L N 0.194 121.442 121.223 0.041 0.000 2.046 61 L HA -0.144 4.197 4.340 0.002 0.000 0.208 61 L C 2.492 179.403 176.870 0.069 0.000 1.077 61 L CA 1.962 56.825 54.840 0.038 0.000 0.747 61 L CB -0.602 41.478 42.059 0.035 0.000 0.896 61 L HN 0.143 nan 8.230 nan 0.000 0.432 62 A N -0.961 121.919 122.820 0.100 0.000 2.172 62 A HA 0.156 4.477 4.320 0.002 0.000 0.216 62 A C 2.147 179.763 177.584 0.053 0.000 1.154 62 A CA 1.121 53.207 52.037 0.083 0.000 0.701 62 A CB -0.829 18.225 19.000 0.090 0.000 0.789 62 A HN 0.529 nan 8.150 nan 0.000 0.465 63 A N -0.781 122.066 122.820 0.046 0.000 2.308 63 A HA 0.469 4.791 4.320 0.002 0.000 0.217 63 A C 0.656 178.251 177.584 0.019 0.000 1.216 63 A CA -0.060 51.995 52.037 0.031 0.000 0.864 63 A CB -0.151 18.867 19.000 0.031 0.000 0.902 63 A HN 0.178 nan 8.150 nan 0.000 0.499 64 V N 3.319 123.243 119.914 0.017 0.000 2.637 64 V HA 0.153 4.275 4.120 0.002 0.000 0.296 64 V C -1.830 174.268 176.094 0.007 0.000 1.046 64 V CA -1.149 61.154 62.300 0.006 0.000 1.066 64 V CB 0.807 32.631 31.823 0.002 0.000 0.968 64 V HN 0.423 nan 8.190 nan 0.000 0.483 65 P HA 0.240 nan 4.420 nan 0.000 0.276 65 P C -0.493 176.803 177.300 -0.006 0.000 1.235 65 P CA -0.285 62.811 63.100 -0.007 0.000 0.772 65 P CB 0.732 32.427 31.700 -0.008 0.000 0.871 66 L N 2.306 123.521 121.223 -0.013 0.000 2.452 66 L HA 0.260 4.601 4.340 0.002 0.000 0.267 66 L C 1.307 178.170 176.870 -0.011 0.000 1.188 66 L CA 0.228 55.062 54.840 -0.011 0.000 0.821 66 L CB 0.305 42.352 42.059 -0.021 0.000 1.102 66 L HN 0.580 nan 8.230 nan 0.000 0.470 67 S N -0.546 115.151 115.700 -0.006 0.000 2.732 67 S HA 0.342 4.813 4.470 0.002 0.000 0.293 67 S C 0.396 174.994 174.600 -0.003 0.000 1.159 67 S CA -0.919 57.278 58.200 -0.005 0.000 0.847 67 S CB 1.644 64.843 63.200 -0.002 0.000 1.169 67 S HN 0.514 nan 8.310 nan 0.000 0.501 68 E N 1.205 121.403 120.200 -0.003 0.000 2.209 68 E HA -0.174 4.178 4.350 0.002 0.000 0.196 68 E C 1.701 178.305 176.600 0.005 0.000 0.993 68 E CA 1.584 57.983 56.400 -0.001 0.000 0.819 68 E CB -0.508 29.191 29.700 -0.001 0.000 0.745 68 E HN 0.818 nan 8.360 nan 0.000 0.477 69 K N 0.810 121.214 120.400 0.007 0.000 2.280 69 K HA -0.109 4.212 4.320 0.002 0.000 0.202 69 K C 1.131 177.741 176.600 0.016 0.000 1.047 69 K CA 1.501 57.795 56.287 0.011 0.000 0.942 69 K CB 0.077 32.584 32.500 0.011 0.000 0.739 69 K HN -0.065 nan 8.250 nan 0.000 0.457 70 D N 0.969 121.378 120.400 0.015 0.000 2.339 70 D HA -0.037 4.604 4.640 0.002 0.000 0.217 70 D C 1.315 177.631 176.300 0.026 0.000 1.050 70 D CA 0.313 54.327 54.000 0.022 0.000 0.856 70 D CB 0.232 41.042 40.800 0.017 0.000 0.922 70 D HN 0.376 nan 8.370 nan 0.000 0.518 71 K N 1.293 121.705 120.400 0.020 0.000 2.160 71 K HA -0.138 4.183 4.320 0.002 0.000 0.206 71 K C -0.887 175.739 176.600 0.043 0.000 1.047 71 K CA 1.057 57.359 56.287 0.025 0.000 0.930 71 K CB -0.265 32.245 32.500 0.016 0.000 0.720 71 K HN 0.048 nan 8.250 nan 0.000 0.450 72 P HA -0.121 nan 4.420 nan 0.000 0.219 72 P C 1.038 178.378 177.300 0.066 0.000 1.150 72 P CA 0.977 64.106 63.100 0.049 0.000 0.814 72 P CB 0.086 31.809 31.700 0.039 0.000 0.787 73 L N -1.265 119.998 121.223 0.067 0.000 2.042 73 L HA -0.184 4.158 4.340 0.002 0.000 0.210 73 L C 2.341 179.288 176.870 0.129 0.000 1.076 73 L CA 1.533 56.425 54.840 0.086 0.000 0.749 73 L CB -0.812 41.292 42.059 0.075 0.000 0.893 73 L HN -0.031 nan 8.230 nan 0.000 0.432 74 I N -0.354 120.294 120.570 0.131 0.000 2.202 74 I HA -0.292 3.879 4.170 0.002 0.000 0.242 74 I C 2.581 178.856 176.117 0.264 0.000 1.091 74 I CA 1.369 62.796 61.300 0.212 0.000 1.368 74 I CB -0.310 37.760 38.000 0.117 0.000 1.058 74 I HN 0.193 nan 8.210 nan 0.000 0.410 75 K N 0.578 121.076 120.400 0.163 0.000 2.097 75 K HA -0.164 4.158 4.320 0.002 0.000 0.206 75 K C 1.186 177.856 176.600 0.116 0.000 1.049 75 K CA 0.753 57.124 56.287 0.140 0.000 0.933 75 K CB -0.136 32.414 32.500 0.085 0.000 0.717 75 K HN 0.352 nan 8.250 nan 0.000 0.442 79 Q N 1.334 121.152 119.800 0.031 0.000 2.096 79 Q HA -0.073 4.268 4.340 0.002 0.000 0.204 79 Q C 1.681 177.698 176.000 0.028 0.000 0.982 79 Q CA 2.499 58.329 55.803 0.045 0.000 0.850 79 Q CB -0.334 28.428 28.738 0.040 0.000 0.901 79 Q HN 0.309 nan 8.270 nan 0.000 0.422 80 T N 0.993 115.536 114.554 -0.018 0.000 2.701 80 T HA -0.049 4.302 4.350 0.002 0.000 0.263 80 T C 1.828 176.468 174.700 -0.099 0.000 1.040 80 T CA 1.706 63.779 62.100 -0.045 0.000 1.147 80 T CB -0.488 68.346 68.868 -0.057 0.000 0.865 80 T HN 0.451 nan 8.240 nan 0.000 0.426 81 A N 0.711 123.406 122.820 -0.209 0.000 1.978 81 A HA 0.016 4.337 4.320 0.002 0.000 0.220 81 A C 1.527 178.821 177.584 -0.484 0.000 1.170 81 A CA 1.293 53.089 52.037 -0.402 0.000 0.636 81 A CB -0.735 17.827 19.000 -0.730 0.000 0.810 81 A HN 0.537 nan 8.150 nan 0.000 0.448 82 F N 0.519 120.382 119.950 -0.145 0.000 2.639 82 F HA 0.169 4.697 4.527 0.002 0.000 0.302 82 F C 1.322 177.101 175.800 -0.035 0.000 1.097 82 F CA 0.038 57.996 58.000 -0.070 0.000 1.294 82 F CB -0.017 38.947 39.000 -0.059 0.000 1.027 82 F HN 0.124 nan 8.300 nan 0.000 0.550 83 S N 0.411 116.160 115.700 0.081 0.000 2.573 83 S HA 0.296 4.767 4.470 0.002 0.000 0.277 83 S C 1.516 176.149 174.600 0.055 0.000 1.346 83 S CA -0.143 58.095 58.200 0.065 0.000 1.034 83 S CB 1.473 64.697 63.200 0.040 0.000 0.879 83 S HN 0.269 nan 8.310 nan 0.000 0.528 84 A N 1.610 124.461 122.820 0.053 0.000 1.972 84 A HA -0.079 4.243 4.320 0.002 0.000 0.219 84 A C 2.160 179.761 177.584 0.028 0.000 1.169 84 A CA 1.459 53.521 52.037 0.041 0.000 0.635 84 A CB -0.874 18.147 19.000 0.035 0.000 0.810 84 A HN 0.960 nan 8.150 nan 0.000 0.446 85 E N -0.811 119.410 120.200 0.035 0.000 2.051 85 E HA -0.187 4.164 4.350 0.002 0.000 0.192 85 E C 1.858 178.461 176.600 0.006 0.000 0.991 85 E CA 1.190 57.609 56.400 0.033 0.000 0.799 85 E CB -0.223 29.527 29.700 0.083 0.000 0.748 85 E HN 0.437 nan 8.360 nan 0.000 0.449 86 L N 0.736 121.971 121.223 0.020 0.000 2.093 86 L HA -0.135 4.206 4.340 0.002 0.000 0.208 86 L C 2.371 179.267 176.870 0.043 0.000 1.085 86 L CA 1.707 56.576 54.840 0.049 0.000 0.755 86 L CB -0.742 41.348 42.059 0.052 0.000 0.904 86 L HN 0.107 nan 8.230 nan 0.000 0.435 87 T N -1.003 113.564 114.554 0.021 0.000 2.708 87 T HA -0.218 4.133 4.350 0.002 0.000 0.266 87 T C 2.041 176.742 174.700 0.003 0.000 1.037 87 T CA 1.507 63.620 62.100 0.021 0.000 1.146 87 T CB -0.184 68.701 68.868 0.028 0.000 0.865 87 T HN 0.264 nan 8.240 nan 0.000 0.435 88 R N 1.093 121.585 120.500 -0.014 0.000 2.091 88 R HA 0.023 4.364 4.340 0.002 0.000 0.238 88 R C 2.833 179.080 176.300 -0.089 0.000 1.136 88 R CA 1.341 57.419 56.100 -0.037 0.000 0.959 88 R CB -0.535 29.746 30.300 -0.031 0.000 0.856 88 R HN 0.383 nan 8.270 nan 0.000 0.437 89 A N 1.059 123.785 122.820 -0.157 0.000 1.933 89 A HA -0.088 4.233 4.320 0.002 0.000 0.218 89 A C 2.343 179.709 177.584 -0.363 0.000 1.175 89 A CA 1.635 53.457 52.037 -0.358 0.000 0.628 89 A CB -0.629 17.998 19.000 -0.622 0.000 0.814 89 A HN 0.403 nan 8.150 nan 0.000 0.444 90 A N -0.183 122.574 122.820 -0.106 0.000 1.898 90 A HA -0.132 4.190 4.320 0.002 0.000 0.216 90 A C 1.897 179.509 177.584 0.046 0.000 1.181 90 A CA 1.546 53.663 52.037 0.134 0.000 0.620 90 A CB -0.490 18.642 19.000 0.219 0.000 0.819 90 A HN 0.628 nan 8.150 nan 0.000 0.442 91 E N -0.279 119.924 120.200 0.004 0.000 2.058 91 E HA -0.209 4.142 4.350 0.002 0.000 0.194 91 E C 2.300 178.890 176.600 -0.016 0.000 0.997 91 E CA 1.353 57.753 56.400 0.000 0.000 0.801 91 E CB -0.206 29.491 29.700 -0.005 0.000 0.746 91 E HN 0.545 nan 8.360 nan 0.000 0.450 92 R N 0.651 121.121 120.500 -0.049 0.000 2.120 92 R HA -0.104 4.237 4.340 0.002 0.000 0.234 92 R C 1.131 177.405 176.300 -0.044 0.000 1.123 92 R CA 1.200 57.267 56.100 -0.054 0.000 0.975 92 R CB -0.026 30.224 30.300 -0.083 0.000 0.866 92 R HN 0.141 nan 8.270 nan 0.000 0.446 93 D N -0.957 119.416 120.400 -0.046 0.000 2.339 93 D HA 0.099 4.740 4.640 0.002 0.000 0.217 93 D C 0.874 177.204 176.300 0.050 0.000 1.050 93 D CA 0.647 54.649 54.000 0.003 0.000 0.856 93 D CB 0.746 41.554 40.800 0.013 0.000 0.922 93 D HN 0.383 nan 8.370 nan 0.000 0.518 94 G N 1.497 110.322 108.800 0.041 0.000 2.160 94 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 94 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 94 G C 0.625 175.559 174.900 0.057 0.000 1.022 94 G CA -0.131 44.993 45.100 0.041 0.000 0.741 94 G HN 0.311 nan 8.290 nan 0.000 0.508 95 Q N -1.008 118.849 119.800 0.097 0.000 2.155 95 Q HA 0.321 4.662 4.340 0.002 0.000 0.220 95 Q C 2.140 178.183 176.000 0.071 0.000 0.819 95 Q CA -0.153 55.706 55.803 0.093 0.000 1.032 95 Q CB 0.498 29.348 28.738 0.187 0.000 1.151 95 Q HN 0.527 nan 8.270 nan 0.000 0.487 96 L N 1.155 122.413 121.223 0.058 0.000 2.056 96 L HA -0.060 4.282 4.340 0.002 0.000 0.207 96 L C 2.131 179.015 176.870 0.022 0.000 1.078 96 L CA 2.053 56.918 54.840 0.042 0.000 0.749 96 L CB -0.452 41.628 42.059 0.035 0.000 0.901 96 L HN 0.185 nan 8.230 nan 0.000 0.433 97 A N -1.095 121.736 122.820 0.019 0.000 1.933 97 A HA -0.287 4.034 4.320 0.002 0.000 0.218 97 A C 2.320 179.905 177.584 0.001 0.000 1.175 97 A CA 1.856 53.901 52.037 0.014 0.000 0.628 97 A CB -0.691 18.317 19.000 0.012 0.000 0.814 97 A HN 0.660 nan 8.150 nan 0.000 0.444 98 Q N -0.947 118.844 119.800 -0.014 0.000 2.050 98 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 98 Q C 2.033 177.995 176.000 -0.063 0.000 0.980 98 Q CA 1.718 57.492 55.803 -0.047 0.000 0.840 98 Q CB -0.237 28.459 28.738 -0.070 0.000 0.898 98 Q HN 0.579 nan 8.270 nan 0.000 0.424 99 L N 0.814 122.004 121.223 -0.056 0.000 2.017 99 L HA -0.211 4.130 4.340 0.002 0.000 0.208 99 L C 2.189 179.022 176.870 -0.062 0.000 1.073 99 L CA 1.868 56.660 54.840 -0.080 0.000 0.745 99 L CB -0.481 41.549 42.059 -0.048 0.000 0.894 99 L HN 0.254 nan 8.230 nan 0.000 0.432 100 Q N -0.519 119.268 119.800 -0.021 0.000 2.135 100 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 100 Q C 2.074 178.107 176.000 0.055 0.000 0.981 100 Q CA 1.465 57.276 55.803 0.015 0.000 0.856 100 Q CB -0.599 28.162 28.738 0.038 0.000 0.902 100 Q HN 0.742 nan 8.270 nan 0.000 0.425 101 G N 0.648 109.478 108.800 0.050 0.000 2.408 101 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 101 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 101 G C 1.375 176.370 174.900 0.158 0.000 1.150 101 G CA 0.427 45.581 45.100 0.090 0.000 0.776 101 G HN 0.175 nan 8.290 nan 0.000 0.542 102 L N -0.221 121.066 121.223 0.106 0.000 2.109 102 L HA -0.066 4.275 4.340 0.002 0.000 0.207 102 L C 3.159 180.250 176.870 0.368 0.000 1.086 102 L CA 0.946 55.925 54.840 0.231 0.000 0.760 102 L CB -0.377 41.668 42.059 -0.024 0.000 0.910 102 L HN 0.267 nan 8.230 nan 0.000 0.437 103 Q N -0.157 119.722 119.800 0.130 0.000 2.084 103 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 103 Q C 1.760 177.974 176.000 0.356 0.000 0.978 103 Q CA 1.621 57.471 55.803 0.078 0.000 0.844 103 Q CB -0.129 28.443 28.738 -0.276 0.000 0.898 103 Q HN 0.460 nan 8.270 nan 0.000 0.426 104 D N -0.229 120.343 120.400 0.287 0.000 2.117 104 D HA -0.161 4.481 4.640 0.002 0.000 0.197 104 D C 1.583 178.039 176.300 0.260 0.000 0.987 104 D CA 0.974 55.135 54.000 0.269 0.000 0.829 104 D CB -0.284 40.635 40.800 0.198 0.000 0.961 104 D HN 0.243 nan 8.370 nan 0.000 0.460 105 Y N -0.349 120.074 120.300 0.205 0.000 2.200 105 Y HA -0.183 4.368 4.550 0.002 0.000 0.290 105 Y C 2.215 178.157 175.900 0.070 0.000 1.137 105 Y CA 1.405 59.597 58.100 0.154 0.000 1.163 105 Y CB -0.364 38.239 38.460 0.238 0.000 0.988 105 Y HN 0.051 nan 8.280 nan 0.000 0.518 106 W N 1.254 122.580 121.300 0.043 0.000 2.335 106 W HA -0.206 4.455 4.660 0.001 0.000 0.311 106 W C 2.269 178.704 176.519 -0.140 0.000 1.213 106 W CA 2.409 59.631 57.345 -0.204 0.000 1.274 106 W CB -0.311 29.130 29.460 -0.031 0.000 1.148 106 W HN -0.121 nan 8.180 nan 0.000 0.498 107 R N -0.384 120.191 120.500 0.125 0.000 2.073 107 R HA -0.086 4.255 4.340 0.002 0.000 0.229 107 R C 1.778 177.956 176.300 -0.202 0.000 1.120 107 R CA 1.511 57.566 56.100 -0.075 0.000 0.967 107 R CB -0.577 29.864 30.300 0.234 0.000 0.862 107 R HN 0.203 nan 8.270 nan 0.000 0.436 108 N N -0.215 118.394 118.700 -0.152 0.000 2.392 108 N HA -0.071 4.670 4.740 0.002 0.000 0.177 108 N C 1.240 176.566 175.510 -0.305 0.000 1.066 108 N CA 0.714 53.654 53.050 -0.185 0.000 0.895 108 N CB 0.507 38.934 38.487 -0.100 0.000 0.988 108 N HN 0.230 nan 8.380 nan 0.000 0.457 109 E N -0.013 119.886 120.200 -0.503 0.000 2.713 109 E HA 0.108 4.459 4.350 0.002 0.000 0.201 109 E C 1.555 177.816 176.600 -0.566 0.000 0.935 109 E CA -0.108 55.926 56.400 -0.611 0.000 1.273 109 E CB -0.091 28.949 29.700 -1.099 0.000 1.221 109 E HN 0.037 nan 8.360 nan 0.000 0.547 110 L N 1.803 122.622 121.223 -0.674 0.000 2.005 110 L HA -0.039 4.302 4.340 0.002 0.000 0.207 110 L C 2.268 178.848 176.870 -0.484 0.000 1.072 110 L CA 1.267 55.802 54.840 -0.508 0.000 0.744 110 L CB -0.487 41.227 42.059 -0.574 0.000 0.895 110 L HN 0.133 nan 8.230 nan 0.000 0.433 111 I N 0.153 120.322 120.570 -0.668 0.000 2.179 111 I HA -0.173 3.999 4.170 0.002 0.000 0.242 111 I C -0.013 175.879 176.117 -0.375 0.000 1.088 111 I CA 1.440 62.387 61.300 -0.588 0.000 1.357 111 I CB -2.723 34.755 38.000 -0.871 0.000 1.051 111 I HN 0.234 nan 8.210 nan 0.000 0.409 112 P HA -0.126 nan 4.420 nan 0.000 0.215 112 P C 1.719 178.904 177.300 -0.193 0.000 1.153 112 P CA 1.971 64.928 63.100 -0.238 0.000 0.853 112 P CB 0.021 31.586 31.700 -0.224 0.000 0.788 113 A N -1.173 121.520 122.820 -0.210 0.000 1.898 113 A HA -0.078 4.243 4.320 0.002 0.000 0.216 113 A C 1.385 178.891 177.584 -0.130 0.000 1.181 113 A CA 0.893 52.838 52.037 -0.153 0.000 0.620 113 A CB -1.355 17.556 19.000 -0.147 0.000 0.819 113 A HN 0.090 nan 8.150 nan 0.000 0.442 117 A N 1.929 124.720 122.820 -0.049 0.000 2.488 117 A HA 0.217 4.539 4.320 0.002 0.000 0.249 117 A C 0.676 178.244 177.584 -0.026 0.000 1.083 117 A CA -0.195 51.820 52.037 -0.035 0.000 0.768 117 A CB 0.659 19.638 19.000 -0.035 0.000 1.017 117 A HN 0.451 nan 8.150 nan 0.000 0.496 118 Q N 0.931 120.720 119.800 -0.019 0.000 2.250 118 Q HA -0.004 4.337 4.340 0.002 0.000 0.200 118 Q C -0.300 175.696 176.000 -0.007 0.000 0.941 118 Q CA 1.113 56.908 55.803 -0.013 0.000 0.872 118 Q CB 0.050 28.782 28.738 -0.011 0.000 0.965 118 Q HN 0.974 nan 8.270 nan 0.000 0.480 119 N N -1.374 117.322 118.700 -0.006 0.000 2.262 119 N HA 0.295 5.036 4.740 0.002 0.000 0.295 119 N C -0.339 175.173 175.510 0.003 0.000 1.161 119 N CA -0.786 52.265 53.050 0.001 0.000 0.767 119 N CB 1.059 39.548 38.487 0.003 0.000 1.499 119 N HN -0.223 nan 8.380 nan 0.000 0.476 120 R N 0.366 120.873 120.500 0.011 0.000 2.105 120 R HA -0.142 4.199 4.340 0.002 0.000 0.239 120 R C 0.794 177.105 176.300 0.018 0.000 1.135 120 R CA 1.663 57.774 56.100 0.018 0.000 0.967 120 R CB -0.290 30.030 30.300 0.034 0.000 0.861 120 R HN 0.746 nan 8.270 nan 0.000 0.442 121 E N -0.002 120.208 120.200 0.017 0.000 2.160 121 E HA -0.190 4.161 4.350 0.002 0.000 0.195 121 E C 1.709 178.316 176.600 0.011 0.000 0.991 121 E CA 1.691 58.101 56.400 0.017 0.000 0.810 121 E CB -0.338 29.371 29.700 0.014 0.000 0.742 121 E HN 0.450 nan 8.360 nan 0.000 0.466 122 T N -1.672 112.884 114.554 0.004 0.000 3.085 122 T HA 0.050 4.401 4.350 0.002 0.000 0.263 122 T C 1.626 176.323 174.700 -0.005 0.000 1.127 122 T CA 0.605 62.704 62.100 -0.002 0.000 1.103 122 T CB 0.675 69.538 68.868 -0.009 0.000 0.921 122 T HN 0.117 nan 8.240 nan 0.000 0.510 123 V N 0.946 120.856 119.914 -0.006 0.000 3.392 123 V HA 0.188 4.309 4.120 0.002 0.000 0.294 123 V C 2.170 178.259 176.094 -0.008 0.000 1.561 123 V CA 0.786 63.078 62.300 -0.014 0.000 1.056 123 V CB 0.367 32.168 31.823 -0.036 0.000 0.882 123 V HN 0.628 nan 8.190 nan 0.000 0.440 124 S N 1.287 116.992 115.700 0.009 0.000 2.368 124 S HA -0.111 4.360 4.470 0.002 0.000 0.225 124 S C 2.052 176.669 174.600 0.027 0.000 1.030 124 S CA 1.558 59.772 58.200 0.023 0.000 0.999 124 S CB -0.556 62.680 63.200 0.059 0.000 0.844 124 S HN 0.905 nan 8.310 nan 0.000 0.459 125 A N 1.955 124.795 122.820 0.034 0.000 1.933 125 A HA -0.114 4.207 4.320 0.002 0.000 0.218 125 A C 2.004 179.611 177.584 0.038 0.000 1.175 125 A CA 1.809 53.870 52.037 0.040 0.000 0.628 125 A CB -1.111 17.910 19.000 0.036 0.000 0.814 125 A HN 0.559 nan 8.150 nan 0.000 0.444 126 D N -0.370 120.054 120.400 0.039 0.000 2.117 126 D HA -0.113 4.529 4.640 0.002 0.000 0.197 126 D C 1.865 178.208 176.300 0.071 0.000 0.987 126 D CA 1.469 55.514 54.000 0.074 0.000 0.829 126 D CB -0.133 40.709 40.800 0.069 0.000 0.961 126 D HN 0.150 nan 8.370 nan 0.000 0.460 127 V N 0.044 119.950 119.914 -0.013 0.000 2.343 127 V HA -0.203 3.918 4.120 0.002 0.000 0.247 127 V C 2.546 178.568 176.094 -0.121 0.000 1.051 127 V CA 1.864 64.104 62.300 -0.100 0.000 1.036 127 V CB -0.569 31.084 31.823 -0.282 0.000 0.654 127 V HN 0.179 nan 8.190 nan 0.000 0.451 128 S N -0.692 114.963 115.700 -0.075 0.000 2.402 128 S HA -0.257 4.214 4.470 0.002 0.000 0.229 128 S C 1.957 176.591 174.600 0.056 0.000 1.021 128 S CA 1.575 59.803 58.200 0.048 0.000 0.974 128 S CB -0.288 62.999 63.200 0.145 0.000 0.800 128 S HN 0.600 nan 8.310 nan 0.000 0.484 129 Q N 0.910 120.738 119.800 0.048 0.000 2.046 129 Q HA -0.036 4.306 4.340 0.002 0.000 0.200 129 Q C 1.744 177.756 176.000 0.020 0.000 0.975 129 Q CA 1.447 57.263 55.803 0.023 0.000 0.836 129 Q CB -0.623 28.123 28.738 0.014 0.000 0.896 129 Q HN 0.478 nan 8.270 nan 0.000 0.428 130 F N -0.362 119.543 119.950 -0.074 0.000 2.126 130 F HA -0.175 4.353 4.527 0.001 0.000 0.299 130 F C 1.829 177.602 175.800 -0.045 0.000 1.096 130 F CA 1.338 59.302 58.000 -0.060 0.000 1.255 130 F CB -0.374 38.659 39.000 0.054 0.000 0.997 130 F HN -0.023 nan 8.300 nan 0.000 0.479 131 V N 0.311 120.221 119.914 -0.006 0.000 2.407 131 V HA -0.294 3.827 4.120 0.002 0.000 0.248 131 V C 2.697 178.732 176.094 -0.099 0.000 1.055 131 V CA 1.653 63.921 62.300 -0.053 0.000 1.049 131 V CB -1.565 30.324 31.823 0.110 0.000 0.662 131 V HN 0.476 nan 8.190 nan 0.000 0.455 132 A N 0.537 123.314 122.820 -0.071 0.000 1.930 132 A HA -0.042 4.280 4.320 0.002 0.000 0.217 132 A C 2.423 179.913 177.584 -0.156 0.000 1.175 132 A CA 1.769 53.756 52.037 -0.083 0.000 0.627 132 A CB -1.105 17.865 19.000 -0.049 0.000 0.815 132 A HN 0.511 nan 8.150 nan 0.000 0.443 133 G N 0.025 108.690 108.800 -0.225 0.000 2.421 133 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 133 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 133 G C 1.538 176.232 174.900 -0.343 0.000 1.171 133 G CA 1.057 45.987 45.100 -0.284 0.000 0.775 133 G HN 0.435 nan 8.290 nan 0.000 0.543 134 L N 0.441 121.393 121.223 -0.451 0.000 2.079 134 L HA -0.083 4.259 4.340 0.002 0.000 0.210 134 L C 2.524 179.230 176.870 -0.274 0.000 1.081 134 L CA 1.097 55.699 54.840 -0.397 0.000 0.752 134 L CB -0.405 41.419 42.059 -0.390 0.000 0.896 134 L HN 0.089 nan 8.230 nan 0.000 0.433 135 D N -0.248 120.032 120.400 -0.199 0.000 2.133 135 D HA -0.199 4.442 4.640 0.002 0.000 0.195 135 D C 2.357 178.562 176.300 -0.159 0.000 0.997 135 D CA 1.140 55.054 54.000 -0.143 0.000 0.840 135 D CB -0.124 40.620 40.800 -0.093 0.000 0.947 135 D HN 0.380 nan 8.370 nan 0.000 0.452 136 Q N -0.095 119.604 119.800 -0.168 0.000 2.124 136 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 136 Q C 2.410 178.283 176.000 -0.211 0.000 0.977 136 Q CA 0.452 56.161 55.803 -0.157 0.000 0.850 136 Q CB -0.331 28.325 28.738 -0.136 0.000 0.901 136 Q HN 0.303 nan 8.270 nan 0.000 0.429 137 L N 0.380 121.423 121.223 -0.300 0.000 2.027 137 L HA -0.137 4.204 4.340 0.002 0.000 0.206 137 L C 2.237 178.731 176.870 -0.627 0.000 1.074 137 L CA 1.285 55.845 54.840 -0.467 0.000 0.745 137 L CB -0.493 41.260 42.059 -0.512 0.000 0.898 137 L HN -0.080 nan 8.230 nan 0.000 0.433 138 V N -0.833 118.805 119.914 -0.459 0.000 2.343 138 V HA -0.265 3.856 4.120 0.002 0.000 0.247 138 V C 2.584 178.580 176.094 -0.163 0.000 1.051 138 V CA 1.907 64.008 62.300 -0.332 0.000 1.036 138 V CB -0.955 30.756 31.823 -0.188 0.000 0.654 138 V HN 0.503 nan 8.190 nan 0.000 0.451 139 S N 0.582 116.202 115.700 -0.133 0.000 2.383 139 S HA -0.134 4.337 4.470 0.002 0.000 0.229 139 S C 2.084 176.666 174.600 -0.030 0.000 1.030 139 S CA 1.367 59.529 58.200 -0.063 0.000 1.002 139 S CB -0.696 62.467 63.200 -0.062 0.000 0.829 139 S HN 0.714 nan 8.310 nan 0.000 0.467 140 G N 1.355 110.118 108.800 -0.062 0.000 2.433 140 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 140 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 140 G C 1.109 176.113 174.900 0.173 0.000 1.186 140 G CA 0.671 45.785 45.100 0.022 0.000 0.779 140 G HN 0.416 nan 8.290 nan 0.000 0.543 141 F N 1.999 121.926 119.950 -0.039 0.000 2.095 141 F HA -0.075 4.453 4.527 0.002 0.000 0.298 141 F C 2.441 178.225 175.800 -0.026 0.000 1.104 141 F CA 0.966 58.946 58.000 -0.033 0.000 1.232 141 F CB -0.948 38.027 39.000 -0.041 0.000 0.987 141 F HN 0.275 nan 8.300 nan 0.000 0.475 142 D N 0.432 120.943 120.400 0.186 0.000 2.084 142 D HA -0.199 4.442 4.640 0.002 0.000 0.194 142 D C 2.170 178.506 176.300 0.059 0.000 0.990 142 D CA 1.573 55.627 54.000 0.091 0.000 0.826 142 D CB -0.313 40.518 40.800 0.051 0.000 0.971 142 D HN 0.196 nan 8.370 nan 0.000 0.453 143 R N -0.742 119.788 120.500 0.050 0.000 2.193 143 R HA -0.004 4.337 4.340 0.002 0.000 0.229 143 R C 2.229 178.549 176.300 0.033 0.000 1.110 143 R CA 1.467 57.586 56.100 0.032 0.000 0.988 143 R CB -0.149 30.163 30.300 0.020 0.000 0.871 143 R HN 0.251 nan 8.270 nan 0.000 0.458 144 T N -0.534 114.049 114.554 0.050 0.000 2.976 144 T HA -0.024 4.327 4.350 0.002 0.000 0.257 144 T C 1.769 176.479 174.700 0.016 0.000 1.051 144 T CA 1.105 63.225 62.100 0.033 0.000 1.141 144 T CB 0.059 68.952 68.868 0.042 0.000 0.881 144 T HN 0.193 nan 8.240 nan 0.000 0.461 145 T N 1.631 116.197 114.554 0.021 0.000 2.746 145 T HA -0.030 4.321 4.350 0.002 0.000 0.267 145 T C 1.097 175.801 174.700 0.006 0.000 1.039 145 T CA 0.959 63.061 62.100 0.004 0.000 1.142 145 T CB -0.142 68.731 68.868 0.008 0.000 0.866 145 T HN 0.357 nan 8.240 nan 0.000 0.444 149 I N 1.480 122.048 120.570 -0.003 0.000 2.099 149 I HA -0.278 3.893 4.170 0.002 0.000 0.239 149 I C 2.161 178.277 176.117 -0.001 0.000 1.066 149 I CA 2.238 63.537 61.300 -0.002 0.000 1.324 149 I CB -0.264 37.736 38.000 0.000 0.000 1.037 149 I HN 0.403 nan 8.210 nan 0.000 0.401 150 E N 0.449 120.649 120.200 -0.000 0.000 2.153 150 E HA -0.206 4.145 4.350 0.002 0.000 0.194 150 E C 1.967 178.566 176.600 -0.001 0.000 0.988 150 E CA 1.746 58.146 56.400 -0.000 0.000 0.811 150 E CB 0.068 29.769 29.700 0.000 0.000 0.746 150 E HN 0.421 nan 8.360 nan 0.000 0.466 151 T N 0.476 115.029 114.554 -0.002 0.000 2.777 151 T HA -0.074 4.278 4.350 0.002 0.000 0.266 151 T C 1.867 176.565 174.700 -0.003 0.000 1.040 151 T CA 1.208 63.306 62.100 -0.002 0.000 1.141 151 T CB -0.272 68.594 68.868 -0.003 0.000 0.868 151 T HN 0.359 nan 8.240 nan 0.000 0.444 152 A N 1.630 124.448 122.820 -0.003 0.000 1.902 152 A HA 0.106 4.428 4.320 0.002 0.000 0.217 152 A C 2.646 180.229 177.584 -0.003 0.000 1.181 152 A CA 1.942 53.977 52.037 -0.004 0.000 0.623 152 A CB -1.225 17.772 19.000 -0.004 0.000 0.818 152 A HN 0.502 nan 8.150 nan 0.000 0.443 153 A N 0.243 123.061 122.820 -0.002 0.000 1.859 153 A HA 0.241 4.563 4.320 0.002 0.000 0.217 153 A C 1.894 179.477 177.584 -0.002 0.000 1.198 153 A CA 1.730 53.766 52.037 -0.002 0.000 0.629 153 A CB -1.421 17.579 19.000 -0.001 0.000 0.830 153 A HN 1.332 nan 8.150 nan 0.000 0.446 154 A N 0.000 122.819 122.820 -0.002 0.000 2.254 154 A HA 0.000 4.321 4.320 0.002 0.000 0.244 154 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 154 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486