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 3f90_1_I DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.710 174.600 0.183 0.000 1.055 2 S CA 0.000 58.341 58.200 0.235 0.000 1.107 2 S CB 0.000 63.331 63.200 0.218 0.000 0.593 3 K N 1.781 122.241 120.400 0.100 0.000 2.253 3 K HA 0.587 4.907 4.320 -0.000 0.000 0.277 3 K C -0.938 175.814 176.600 0.253 0.000 1.053 3 K CA -0.427 55.931 56.287 0.118 0.000 0.892 3 K CB 1.255 33.719 32.500 -0.060 0.000 1.102 3 K HN 0.397 nan 8.250 nan 0.000 0.469 4 V N 4.357 124.420 119.914 0.248 0.000 2.547 4 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 4 V C -0.566 175.585 176.094 0.095 0.000 1.040 4 V CA -1.041 61.353 62.300 0.156 0.000 0.913 4 V CB 1.652 33.482 31.823 0.012 0.000 0.992 4 V HN 0.532 nan 8.190 nan 0.000 0.449 5 L N 5.911 126.996 121.223 -0.230 0.000 2.319 5 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 5 L C -0.693 176.007 176.870 -0.283 0.000 1.005 5 L CA 0.156 54.671 54.840 -0.541 0.000 0.828 5 L CB 1.122 42.435 42.059 -1.242 0.000 1.227 5 L HN 0.537 nan 8.230 nan 0.000 0.415 6 I N 6.203 126.707 120.570 -0.110 0.000 2.330 6 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 6 I C -0.782 175.417 176.117 0.137 0.000 1.001 6 I CA -0.779 60.553 61.300 0.053 0.000 1.193 6 I CB 1.573 39.666 38.000 0.155 0.000 1.345 6 I HN 0.258 nan 8.210 nan 0.000 0.461 7 V N 7.224 127.211 119.914 0.121 0.000 2.495 7 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 7 V C -0.463 175.842 176.094 0.352 0.000 1.031 7 V CA -0.651 61.759 62.300 0.184 0.000 0.871 7 V CB 1.491 33.424 31.823 0.183 0.000 0.988 7 V HN 0.581 nan 8.190 nan 0.000 0.432 8 F N 1.467 121.551 119.950 0.223 0.000 2.599 8 F HA 0.990 5.517 4.527 -0.000 0.000 0.311 8 F C 0.101 175.996 175.800 0.158 0.000 1.076 8 F CA -1.119 56.944 58.000 0.105 0.000 0.937 8 F CB 1.999 41.060 39.000 0.102 0.000 1.282 8 F HN 0.612 nan 8.300 nan 0.000 0.460 9 G N 0.580 109.517 108.800 0.228 0.000 2.544 9 G HA2 0.538 4.498 3.960 -0.000 0.000 0.313 9 G HA3 0.538 4.498 3.960 -0.000 0.000 0.313 9 G C -1.815 173.232 174.900 0.245 0.000 1.316 9 G CA -0.904 44.325 45.100 0.216 0.000 0.944 9 G HN 0.863 nan 8.290 nan 0.000 0.489 10 S N 0.981 116.846 115.700 0.276 0.000 2.566 10 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 10 S C 0.524 175.228 174.600 0.174 0.000 1.157 10 S CA -0.474 57.881 58.200 0.258 0.000 0.938 10 S CB 1.910 65.278 63.200 0.280 0.000 1.087 10 S HN 0.404 nan 8.310 nan 0.000 0.474 11 S N 1.536 117.341 115.700 0.175 0.000 2.502 11 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 11 S C 1.390 176.013 174.600 0.038 0.000 1.061 11 S CA 0.858 59.036 58.200 -0.036 0.000 0.935 11 S CB 0.280 63.167 63.200 -0.521 0.000 0.809 11 S HN 0.920 nan 8.310 nan 0.000 0.510 12 T N -1.759 112.906 114.554 0.184 0.000 3.132 12 T HA 0.500 4.850 4.350 -0.000 0.000 0.274 12 T C 1.076 175.846 174.700 0.117 0.000 1.011 12 T CA 0.468 62.659 62.100 0.152 0.000 0.899 12 T CB 0.638 69.644 68.868 0.230 0.000 1.089 12 T HN 0.464 nan 8.240 nan 0.000 0.543 13 G N 1.949 110.816 108.800 0.112 0.000 2.137 13 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.237 13 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.237 13 G C 0.707 175.628 174.900 0.036 0.000 1.002 13 G CA 0.167 45.306 45.100 0.066 0.000 0.702 13 G HN 0.485 nan 8.290 nan 0.000 0.515 14 N N -0.339 118.394 118.700 0.055 0.000 2.439 14 N HA 0.025 4.765 4.740 -0.000 0.000 0.176 14 N C 2.146 177.658 175.510 0.004 0.000 1.029 14 N CA 1.495 54.559 53.050 0.024 0.000 0.886 14 N CB -0.291 38.214 38.487 0.029 0.000 1.057 14 N HN 0.335 nan 8.380 nan 0.000 0.437 15 T N 1.035 115.601 114.554 0.020 0.000 2.942 15 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 15 T C 1.688 176.356 174.700 -0.053 0.000 1.062 15 T CA 0.744 62.863 62.100 0.032 0.000 1.139 15 T CB 0.263 69.147 68.868 0.027 0.000 0.883 15 T HN 0.322 nan 8.240 nan 0.000 0.468 16 E N 0.968 121.042 120.200 -0.209 0.000 2.047 16 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 16 E C 2.421 178.805 176.600 -0.359 0.000 0.987 16 E CA 1.197 57.220 56.400 -0.627 0.000 0.799 16 E CB -0.171 29.276 29.700 -0.422 0.000 0.752 16 E HN 0.378 nan 8.360 nan 0.000 0.449 17 S N 0.340 115.939 115.700 -0.168 0.000 2.365 17 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 17 S C 2.021 176.555 174.600 -0.109 0.000 1.039 17 S CA 1.585 59.720 58.200 -0.108 0.000 1.033 17 S CB -0.410 62.758 63.200 -0.053 0.000 0.887 17 S HN 0.359 nan 8.310 nan 0.000 0.447 18 I N 1.591 122.107 120.570 -0.089 0.000 2.315 18 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 18 I C 2.871 178.865 176.117 -0.205 0.000 1.117 18 I CA 0.978 62.214 61.300 -0.108 0.000 1.404 18 I CB -0.576 37.401 38.000 -0.038 0.000 1.071 18 I HN 0.421 nan 8.210 nan 0.000 0.419 19 A N 0.430 123.154 122.820 -0.159 0.000 1.883 19 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 19 A C 2.273 179.755 177.584 -0.169 0.000 1.186 19 A CA 1.709 53.640 52.037 -0.177 0.000 0.624 19 A CB -0.682 18.192 19.000 -0.211 0.000 0.822 19 A HN 0.461 nan 8.150 nan 0.000 0.444 20 Q N -0.992 118.701 119.800 -0.178 0.000 2.096 20 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 20 Q C 2.161 178.112 176.000 -0.082 0.000 0.982 20 Q CA 1.813 57.553 55.803 -0.104 0.000 0.850 20 Q CB -0.183 28.499 28.738 -0.094 0.000 0.901 20 Q HN 0.518 nan 8.270 nan 0.000 0.422 21 K N 0.862 121.204 120.400 -0.098 0.000 2.211 21 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 21 K C 1.650 178.198 176.600 -0.088 0.000 1.050 21 K CA 0.843 57.082 56.287 -0.079 0.000 0.945 21 K CB -0.060 32.395 32.500 -0.074 0.000 0.732 21 K HN 0.140 nan 8.250 nan 0.000 0.451 22 L N 0.051 121.192 121.223 -0.138 0.000 2.095 22 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 22 L C 2.422 179.242 176.870 -0.083 0.000 1.080 22 L CA 1.347 56.103 54.840 -0.140 0.000 0.759 22 L CB -0.361 41.535 42.059 -0.271 0.000 0.914 22 L HN 0.340 nan 8.230 nan 0.000 0.439 23 E N 0.484 120.646 120.200 -0.063 0.000 2.085 23 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 23 E C 2.054 178.650 176.600 -0.007 0.000 0.994 23 E CA 1.617 58.006 56.400 -0.017 0.000 0.801 23 E CB 0.012 29.715 29.700 0.005 0.000 0.743 23 E HN 0.456 nan 8.360 nan 0.000 0.453 24 E N 0.250 120.440 120.200 -0.017 0.000 2.077 24 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 24 E C 2.168 178.765 176.600 -0.005 0.000 0.989 24 E CA 1.068 57.463 56.400 -0.008 0.000 0.800 24 E CB -0.053 29.638 29.700 -0.014 0.000 0.746 24 E HN 0.380 nan 8.360 nan 0.000 0.452 25 L N 0.526 121.739 121.223 -0.017 0.000 2.240 25 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 25 L C 2.344 179.214 176.870 -0.000 0.000 1.106 25 L CA 0.450 55.282 54.840 -0.013 0.000 0.793 25 L CB -0.075 41.969 42.059 -0.025 0.000 0.927 25 L HN 0.204 nan 8.230 nan 0.000 0.446 26 I N -0.442 120.126 120.570 -0.003 0.000 3.030 26 I HA -0.072 4.098 4.170 -0.000 0.000 0.270 26 I C 2.557 178.729 176.117 0.091 0.000 1.211 26 I CA 0.579 61.892 61.300 0.022 0.000 1.479 26 I CB -0.229 37.752 38.000 -0.031 0.000 1.105 26 I HN 0.136 nan 8.210 nan 0.000 0.447 27 A N 0.956 123.810 122.820 0.056 0.000 1.935 27 A HA 0.092 4.411 4.320 -0.000 0.000 0.214 27 A C 2.539 180.146 177.584 0.039 0.000 1.178 27 A CA 1.166 53.237 52.037 0.057 0.000 0.640 27 A CB -0.483 18.539 19.000 0.037 0.000 0.825 27 A HN 0.342 nan 8.150 nan 0.000 0.447 28 A N -0.254 122.583 122.820 0.028 0.000 2.024 28 A HA 0.086 4.405 4.320 -0.000 0.000 0.220 28 A C 2.102 179.697 177.584 0.018 0.000 1.164 28 A CA 1.670 53.716 52.037 0.015 0.000 0.643 28 A CB -1.065 17.940 19.000 0.009 0.000 0.806 28 A HN 0.775 nan 8.150 nan 0.000 0.451 29 G N -1.965 106.870 108.800 0.057 0.000 3.026 29 G HA2 0.357 4.316 3.960 -0.000 0.000 0.208 29 G HA3 0.357 4.316 3.960 -0.000 0.000 0.208 29 G C 1.151 176.014 174.900 -0.062 0.000 1.169 29 G CA 0.477 45.625 45.100 0.080 0.000 0.788 29 G HN 1.612 nan 8.290 nan 0.000 0.533 30 G N -0.434 108.322 108.800 -0.074 0.000 2.148 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 30 G C 0.265 175.021 174.900 -0.240 0.000 0.981 30 G CA 0.234 45.235 45.100 -0.165 0.000 0.670 30 G HN 0.647 nan 8.290 nan 0.000 0.528 31 H N 0.421 119.490 119.070 -0.002 0.000 2.496 31 H HA 0.407 4.962 4.556 -0.000 0.000 0.342 31 H C -0.069 175.268 175.328 0.016 0.000 1.170 31 H CA -0.332 55.719 56.048 0.005 0.000 1.274 31 H CB 1.037 30.801 29.762 0.005 0.000 1.538 31 H HN 0.360 nan 8.280 nan 0.000 0.542 32 E N 2.273 122.564 120.200 0.151 0.000 2.014 32 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 32 E C -0.087 176.595 176.600 0.138 0.000 0.997 32 E CA -0.489 55.974 56.400 0.105 0.000 0.804 32 E CB 1.068 30.805 29.700 0.063 0.000 1.090 32 E HN 0.288 nan 8.360 nan 0.000 0.401 33 V N 0.757 120.745 119.914 0.123 0.000 2.973 33 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 33 V C 0.238 176.416 176.094 0.141 0.000 1.066 33 V CA -0.572 61.804 62.300 0.127 0.000 1.021 33 V CB 1.836 33.706 31.823 0.078 0.000 1.076 33 V HN 0.427 nan 8.190 nan 0.000 0.462 34 T N 3.711 118.346 114.554 0.135 0.000 3.050 34 T HA 0.440 4.790 4.350 -0.000 0.000 0.310 34 T C -1.069 173.675 174.700 0.074 0.000 0.978 34 T CA -0.167 62.008 62.100 0.125 0.000 1.013 34 T CB 1.056 70.050 68.868 0.210 0.000 1.000 34 T HN 0.699 nan 8.240 nan 0.000 0.447 35 L N 5.177 126.464 121.223 0.108 0.000 2.260 35 L HA 0.707 5.047 4.340 -0.000 0.000 0.289 35 L C -0.928 176.054 176.870 0.186 0.000 1.057 35 L CA -0.664 54.278 54.840 0.171 0.000 0.811 35 L CB 0.532 42.702 42.059 0.184 0.000 1.184 35 L HN 0.656 nan 8.230 nan 0.000 0.429 36 L N 5.376 126.697 121.223 0.163 0.000 2.409 36 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 36 L C -0.657 176.048 176.870 -0.275 0.000 0.980 36 L CA -0.507 54.336 54.840 0.006 0.000 0.826 36 L CB 1.597 43.641 42.059 -0.024 0.000 1.268 36 L HN 0.611 nan 8.230 nan 0.000 0.407 37 N N 3.278 121.720 118.700 -0.430 0.000 2.470 37 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 37 N C 0.863 176.136 175.510 -0.394 0.000 1.136 37 N CA 0.763 53.313 53.050 -0.832 0.000 0.961 37 N CB 1.998 40.213 38.487 -0.454 0.000 1.067 37 N HN 0.874 nan 8.380 nan 0.000 0.468 38 A N 4.665 127.289 122.820 -0.326 0.000 1.927 38 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 38 A C 2.143 179.685 177.584 -0.070 0.000 1.185 38 A CA 2.372 54.371 52.037 -0.063 0.000 0.639 38 A CB -1.085 17.988 19.000 0.122 0.000 0.820 38 A HN 0.828 nan 8.150 nan 0.000 0.451 39 A N -0.435 122.334 122.820 -0.086 0.000 1.948 39 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 39 A C 1.587 179.141 177.584 -0.051 0.000 1.177 39 A CA 2.075 54.078 52.037 -0.056 0.000 0.636 39 A CB -0.547 18.425 19.000 -0.047 0.000 0.815 39 A HN 0.483 nan 8.150 nan 0.000 0.449 40 D N -0.564 119.795 120.400 -0.068 0.000 2.340 40 D HA 0.349 4.988 4.640 -0.000 0.000 0.220 40 D C 0.691 176.971 176.300 -0.034 0.000 1.039 40 D CA 0.770 54.744 54.000 -0.044 0.000 0.866 40 D CB -0.061 40.714 40.800 -0.042 0.000 0.913 40 D HN 0.465 nan 8.370 nan 0.000 0.523 41 A N 0.091 122.888 122.820 -0.039 0.000 2.322 41 A HA 0.531 4.851 4.320 -0.000 0.000 0.269 41 A C 0.207 177.782 177.584 -0.014 0.000 1.094 41 A CA -0.306 51.718 52.037 -0.022 0.000 0.807 41 A CB 0.718 19.709 19.000 -0.014 0.000 1.047 41 A HN -0.012 nan 8.150 nan 0.000 0.487 42 S N 1.008 116.706 115.700 -0.004 0.000 2.566 42 S HA 0.454 4.924 4.470 -0.000 0.000 0.324 42 S C 1.097 175.697 174.600 0.000 0.000 1.081 42 S CA -0.007 58.191 58.200 -0.003 0.000 1.105 42 S CB 1.470 64.672 63.200 0.003 0.000 0.981 42 S HN 1.125 nan 8.310 nan 0.000 0.464 43 A N 2.179 124.995 122.820 -0.007 0.000 1.986 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 43 A C 1.128 178.709 177.584 -0.005 0.000 1.171 43 A CA 1.196 53.229 52.037 -0.007 0.000 0.640 43 A CB -0.389 18.602 19.000 -0.014 0.000 0.811 43 A HN 0.685 nan 8.150 nan 0.000 0.451 44 E N 1.551 121.749 120.200 -0.003 0.000 2.292 44 E HA 0.083 4.433 4.350 -0.000 0.000 0.265 44 E C -0.185 176.421 176.600 0.009 0.000 1.093 44 E CA 0.170 56.569 56.400 -0.000 0.000 0.922 44 E CB -0.636 29.064 29.700 -0.001 0.000 1.001 44 E HN 0.354 nan 8.360 nan 0.000 0.444 45 N N 3.297 122.003 118.700 0.009 0.000 2.727 45 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 45 N C 0.431 175.966 175.510 0.042 0.000 1.048 45 N CA 0.764 53.827 53.050 0.022 0.000 0.714 45 N CB -1.197 37.303 38.487 0.022 0.000 0.959 45 N HN 0.488 nan 8.380 nan 0.000 0.544 46 L N -0.241 121.003 121.223 0.034 0.000 2.141 46 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 46 L C 2.063 178.977 176.870 0.074 0.000 1.094 46 L CA 2.343 57.209 54.840 0.043 0.000 0.763 46 L CB -0.206 41.863 42.059 0.017 0.000 0.908 46 L HN 0.366 nan 8.230 nan 0.000 0.437 47 A N -1.883 120.981 122.820 0.074 0.000 2.195 47 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 47 A C 0.438 178.164 177.584 0.236 0.000 1.165 47 A CA -0.132 51.979 52.037 0.125 0.000 0.806 47 A CB -0.567 18.464 19.000 0.051 0.000 0.847 47 A HN 0.371 nan 8.150 nan 0.000 0.482 48 D N 0.347 120.838 120.400 0.151 0.000 2.451 48 D HA 0.378 5.018 4.640 -0.000 0.000 0.254 48 D C 1.220 177.550 176.300 0.051 0.000 1.204 48 D CA 1.871 55.925 54.000 0.089 0.000 0.896 48 D CB 0.302 41.131 40.800 0.047 0.000 1.136 48 D HN 0.448 nan 8.370 nan 0.000 0.499 49 G N 1.833 110.619 108.800 -0.024 0.000 2.211 49 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.201 49 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.201 49 G C -0.250 174.454 174.900 -0.327 0.000 0.997 49 G CA -0.584 44.390 45.100 -0.209 0.000 0.652 49 G HN 0.427 nan 8.290 nan 0.000 0.500 50 Y N 1.362 121.657 120.300 -0.008 0.000 2.377 50 Y HA 0.502 5.051 4.550 -0.000 0.000 0.339 50 Y C 0.931 176.822 175.900 -0.015 0.000 1.011 50 Y CA -0.764 57.329 58.100 -0.013 0.000 1.093 50 Y CB 1.495 39.940 38.460 -0.025 0.000 1.201 50 Y HN -0.024 nan 8.280 nan 0.000 0.455 51 D N 1.879 122.353 120.400 0.124 0.000 2.277 51 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 51 D C 0.208 176.536 176.300 0.048 0.000 0.962 51 D CA 0.787 54.826 54.000 0.064 0.000 0.865 51 D CB 0.414 41.239 40.800 0.041 0.000 0.939 51 D HN 0.491 nan 8.370 nan 0.000 0.510 52 A N 0.149 123.003 122.820 0.057 0.000 2.547 52 A HA 0.527 4.847 4.320 -0.000 0.000 0.297 52 A C -1.218 176.332 177.584 -0.057 0.000 1.056 52 A CA -0.606 51.429 52.037 -0.004 0.000 0.688 52 A CB 1.872 20.846 19.000 -0.043 0.000 1.282 52 A HN -0.101 nan 8.150 nan 0.000 0.400 53 V N 2.550 122.393 119.914 -0.118 0.000 2.487 53 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 53 V C -0.514 175.381 176.094 -0.331 0.000 1.028 53 V CA -0.356 61.755 62.300 -0.316 0.000 0.860 53 V CB 1.394 32.949 31.823 -0.447 0.000 0.991 53 V HN 0.728 nan 8.190 nan 0.000 0.427 54 L N 5.184 126.239 121.223 -0.280 0.000 2.280 54 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 54 L C -0.984 175.861 176.870 -0.041 0.000 1.023 54 L CA -0.155 54.694 54.840 0.015 0.000 0.819 54 L CB 1.187 43.407 42.059 0.268 0.000 1.212 54 L HN 0.482 nan 8.230 nan 0.000 0.420 55 F N 1.085 121.176 119.950 0.236 0.000 2.420 55 F HA 0.624 5.151 4.527 -0.000 0.000 0.342 55 F C 0.911 176.315 175.800 -0.659 0.000 1.113 55 F CA -0.572 57.451 58.000 0.040 0.000 1.059 55 F CB 2.006 41.193 39.000 0.311 0.000 1.128 55 F HN 0.420 nan 8.300 nan 0.000 0.475 56 G N 1.336 109.669 108.800 -0.779 0.000 2.513 56 G HA2 0.550 4.510 3.960 -0.000 0.000 0.317 56 G HA3 0.550 4.510 3.960 -0.000 0.000 0.317 56 G C -2.040 172.322 174.900 -0.896 0.000 1.277 56 G CA -0.711 43.585 45.100 -1.341 0.000 0.955 56 G HN 0.873 nan 8.290 nan 0.000 0.484 57 C N 2.354 121.191 119.300 -0.772 0.000 3.050 57 C HA 0.680 5.140 4.460 -0.000 0.000 0.416 57 C C 0.204 174.980 174.990 -0.357 0.000 0.994 57 C CA -0.579 58.086 59.018 -0.589 0.000 1.222 57 C CB 0.323 27.477 27.740 -0.976 0.000 1.612 57 C HN 1.122 nan 8.230 nan 0.000 0.550 58 S N 4.514 120.117 115.700 -0.162 0.000 2.632 58 S HA 0.842 5.311 4.470 -0.000 0.000 0.271 58 S C 0.097 174.583 174.600 -0.189 0.000 1.260 58 S CA 0.013 58.097 58.200 -0.194 0.000 1.010 58 S CB 1.637 64.782 63.200 -0.092 0.000 0.965 58 S HN 1.792 nan 8.310 nan 0.000 0.534 59 A N 0.421 122.989 122.820 -0.419 0.000 2.294 59 A HA 0.724 5.043 4.320 -0.000 0.000 0.330 59 A C -0.783 176.398 177.584 -0.672 0.000 1.133 59 A CA -0.948 50.882 52.037 -0.346 0.000 0.836 59 A CB 0.322 19.148 19.000 -0.291 0.000 1.190 59 A HN 1.039 nan 8.150 nan 0.000 0.492 60 W N 0.721 121.911 121.300 -0.183 0.000 1.762 60 W HA 0.350 5.010 4.660 -0.000 0.000 0.260 60 W C 0.878 177.309 176.519 -0.148 0.000 0.846 60 W CA 0.025 57.261 57.345 -0.183 0.000 1.326 60 W CB 0.240 29.626 29.460 -0.123 0.000 1.010 60 W HN 0.923 nan 8.180 nan 0.000 0.482 61 G N 0.902 109.697 108.800 -0.009 0.000 2.395 61 G HA2 0.369 4.329 3.960 -0.000 0.000 0.283 61 G HA3 0.369 4.329 3.960 -0.000 0.000 0.283 61 G C 0.322 175.235 174.900 0.021 0.000 1.178 61 G CA -0.230 44.864 45.100 -0.010 0.000 0.837 61 G HN -0.041 nan 8.290 nan 0.000 0.518 62 M N 1.010 120.658 119.600 0.081 0.000 2.155 62 M HA 0.129 4.609 4.480 -0.000 0.000 0.258 62 M C 2.337 178.745 176.300 0.180 0.000 1.092 62 M CA 1.667 57.065 55.300 0.162 0.000 1.153 62 M CB -0.248 32.437 32.600 0.141 0.000 1.316 62 M HN 0.703 nan 8.290 nan 0.000 0.431 63 E N -0.345 119.929 120.200 0.124 0.000 2.024 63 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 63 E C 0.072 176.791 176.600 0.198 0.000 0.974 63 E CA 0.828 57.318 56.400 0.149 0.000 0.810 63 E CB -0.221 29.534 29.700 0.091 0.000 0.775 63 E HN 0.375 nan 8.360 nan 0.000 0.453 64 D N 0.379 120.779 120.400 -0.000 0.000 2.451 64 D HA 0.141 4.780 4.640 -0.000 0.000 0.259 64 D C -0.282 175.647 176.300 -0.618 0.000 1.201 64 D CA -0.534 53.324 54.000 -0.238 0.000 1.028 64 D CB 0.581 41.307 40.800 -0.124 0.000 1.095 64 D HN -0.063 nan 8.370 nan 0.000 0.539 65 L N 0.879 121.663 121.223 -0.732 0.000 2.319 65 L HA 0.280 4.619 4.340 -0.000 0.000 0.280 65 L C -0.408 176.312 176.870 -0.249 0.000 1.099 65 L CA 0.135 54.657 54.840 -0.531 0.000 0.828 65 L CB 0.251 42.080 42.059 -0.383 0.000 1.150 65 L HN 0.462 nan 8.230 nan 0.000 0.442 66 E N 5.907 126.003 120.200 -0.173 0.000 2.279 66 E HA 0.275 4.624 4.350 -0.000 0.000 0.252 66 E C -0.930 175.652 176.600 -0.029 0.000 0.894 66 E CA -0.621 55.735 56.400 -0.073 0.000 0.785 66 E CB 1.340 31.029 29.700 -0.017 0.000 1.237 66 E HN 0.707 nan 8.360 nan 0.000 0.418 67 M N 2.776 122.350 119.600 -0.043 0.000 2.245 67 M HA 0.043 4.523 4.480 -0.000 0.000 0.344 67 M C 0.538 176.899 176.300 0.102 0.000 1.170 67 M CA 0.125 55.418 55.300 -0.012 0.000 1.135 67 M CB 0.798 33.373 32.600 -0.041 0.000 1.574 67 M HN 0.476 nan 8.290 nan 0.000 0.452 68 Q N 2.397 122.307 119.800 0.184 0.000 2.342 68 Q HA -0.172 4.168 4.340 -0.000 0.000 0.330 68 Q C 0.167 176.227 176.000 0.100 0.000 1.117 68 Q CA 0.875 56.798 55.803 0.200 0.000 1.010 68 Q CB 0.532 29.405 28.738 0.225 0.000 1.204 68 Q HN 0.795 nan 8.270 nan 0.000 0.400 69 D N 2.480 122.885 120.400 0.010 0.000 2.117 69 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 69 D C 0.693 177.005 176.300 0.020 0.000 0.987 69 D CA 1.805 55.803 54.000 -0.003 0.000 0.829 69 D CB 0.328 41.094 40.800 -0.055 0.000 0.961 69 D HN 0.564 nan 8.370 nan 0.000 0.460 70 D N -0.733 119.687 120.400 0.033 0.000 2.178 70 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 70 D C 1.663 178.007 176.300 0.073 0.000 0.974 70 D CA 0.540 54.560 54.000 0.033 0.000 0.841 70 D CB -0.339 40.475 40.800 0.023 0.000 0.953 70 D HN 0.323 nan 8.370 nan 0.000 0.478 71 F N 1.081 121.025 119.950 -0.011 0.000 2.416 71 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 71 F C 1.970 177.772 175.800 0.002 0.000 1.099 71 F CA 0.119 58.123 58.000 0.007 0.000 1.427 71 F CB 0.088 39.086 39.000 -0.004 0.000 1.079 71 F HN -0.168 nan 8.300 nan 0.000 0.536 72 L N 0.097 121.380 121.223 0.100 0.000 2.046 72 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 72 L C 2.251 179.104 176.870 -0.029 0.000 1.077 72 L CA 2.139 57.003 54.840 0.040 0.000 0.747 72 L CB -1.258 40.825 42.059 0.040 0.000 0.896 72 L HN 0.040 nan 8.230 nan 0.000 0.432 73 S N -0.604 115.070 115.700 -0.044 0.000 2.469 73 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 73 S C 1.710 176.250 174.600 -0.100 0.000 0.998 73 S CA 1.333 59.497 58.200 -0.060 0.000 0.957 73 S CB -0.363 62.811 63.200 -0.044 0.000 0.764 73 S HN 0.464 nan 8.310 nan 0.000 0.514 74 L N -0.181 120.935 121.223 -0.180 0.000 2.408 74 L HA 0.397 4.737 4.340 -0.000 0.000 0.215 74 L C 1.657 178.389 176.870 -0.229 0.000 1.081 74 L CA 0.820 55.532 54.840 -0.214 0.000 0.840 74 L CB -0.468 41.411 42.059 -0.300 0.000 1.002 74 L HN 0.207 nan 8.230 nan 0.000 0.468 75 F N 1.064 120.628 119.950 -0.643 0.000 2.171 75 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 75 F C 2.161 177.679 175.800 -0.471 0.000 1.090 75 F CA 1.718 59.182 58.000 -0.893 0.000 1.293 75 F CB -0.153 38.407 39.000 -0.733 0.000 1.013 75 F HN 0.213 nan 8.300 nan 0.000 0.486 76 E N -0.301 119.735 120.200 -0.275 0.000 2.333 76 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 76 E C 0.873 177.360 176.600 -0.188 0.000 1.007 76 E CA 1.058 57.315 56.400 -0.240 0.000 0.845 76 E CB -0.155 29.476 29.700 -0.116 0.000 0.766 76 E HN 0.574 nan 8.360 nan 0.000 0.507 77 E N -0.546 119.579 120.200 -0.124 0.000 2.789 77 E HA 0.059 4.409 4.350 -0.000 0.000 0.208 77 E C 0.239 176.855 176.600 0.026 0.000 0.988 77 E CA -0.316 56.053 56.400 -0.053 0.000 1.092 77 E CB 0.296 29.972 29.700 -0.039 0.000 1.066 77 E HN 0.113 nan 8.360 nan 0.000 0.465 78 F N 2.680 122.455 119.950 -0.292 0.000 2.307 78 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 78 F C 2.116 177.819 175.800 -0.161 0.000 1.076 78 F CA 1.339 59.179 58.000 -0.265 0.000 1.383 78 F CB -0.039 38.719 39.000 -0.404 0.000 1.055 78 F HN 0.224 nan 8.300 nan 0.000 0.526 79 D N -0.390 120.012 120.400 0.003 0.000 2.269 79 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 79 D C 1.641 177.924 176.300 -0.028 0.000 0.963 79 D CA 0.741 54.726 54.000 -0.024 0.000 0.864 79 D CB -0.467 40.310 40.800 -0.037 0.000 0.936 79 D HN 0.325 nan 8.370 nan 0.000 0.505 80 R N 0.047 120.530 120.500 -0.029 0.000 2.300 80 R HA 0.283 4.623 4.340 -0.000 0.000 0.199 80 R C 2.360 178.644 176.300 -0.026 0.000 0.920 80 R CA -0.160 55.925 56.100 -0.024 0.000 1.046 80 R CB 0.276 30.564 30.300 -0.021 0.000 0.984 80 R HN 0.254 nan 8.270 nan 0.000 0.493 81 I N 0.584 121.124 120.570 -0.049 0.000 2.163 81 I HA -0.084 4.086 4.170 -0.000 0.000 0.240 81 I C 1.036 177.138 176.117 -0.025 0.000 1.081 81 I CA 1.483 62.752 61.300 -0.052 0.000 1.353 81 I CB -0.275 37.646 38.000 -0.131 0.000 1.054 81 I HN 0.372 nan 8.210 nan 0.000 0.407 82 G N 0.959 109.740 108.800 -0.031 0.000 2.754 82 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.215 82 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.215 82 G C 0.243 175.142 174.900 -0.003 0.000 1.121 82 G CA -0.402 44.693 45.100 -0.008 0.000 0.954 82 G HN 0.251 nan 8.290 nan 0.000 0.511 83 L N -0.055 121.157 121.223 -0.018 0.000 2.529 83 L HA 0.383 4.722 4.340 -0.000 0.000 0.223 83 L C 2.047 178.930 176.870 0.020 0.000 1.113 83 L CA 0.529 55.370 54.840 0.001 0.000 0.861 83 L CB 0.078 42.124 42.059 -0.022 0.000 1.012 83 L HN 0.642 nan 8.230 nan 0.000 0.461 84 A N 0.711 123.539 122.820 0.015 0.000 2.553 84 A HA 0.338 4.658 4.320 -0.000 0.000 0.258 84 A C 1.472 179.070 177.584 0.023 0.000 1.069 84 A CA 0.880 52.928 52.037 0.020 0.000 0.767 84 A CB -0.548 18.460 19.000 0.014 0.000 0.997 84 A HN 0.608 nan 8.150 nan 0.000 0.512 85 G N 2.579 111.396 108.800 0.028 0.000 2.253 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 85 G C 0.483 175.401 174.900 0.030 0.000 0.998 85 G CA 0.526 45.642 45.100 0.026 0.000 0.621 85 G HN 0.917 nan 8.290 nan 0.000 0.524 86 R N 0.996 121.517 120.500 0.035 0.000 2.410 86 R HA 0.477 4.817 4.340 -0.000 0.000 0.288 86 R C 0.323 176.649 176.300 0.043 0.000 1.051 86 R CA -0.455 55.668 56.100 0.038 0.000 1.021 86 R CB 0.734 31.059 30.300 0.042 0.000 1.032 86 R HN 0.252 nan 8.270 nan 0.000 0.481 87 K N 1.443 121.863 120.400 0.033 0.000 2.382 87 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 87 K C -0.501 176.125 176.600 0.044 0.000 1.009 87 K CA -0.101 56.205 56.287 0.032 0.000 0.970 87 K CB 0.848 33.352 32.500 0.006 0.000 0.934 87 K HN 0.175 nan 8.250 nan 0.000 0.479 88 V N 0.842 120.803 119.914 0.080 0.000 2.971 88 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 88 V C -1.153 175.047 176.094 0.176 0.000 1.130 88 V CA -0.959 61.422 62.300 0.136 0.000 0.964 88 V CB 1.998 33.961 31.823 0.234 0.000 1.029 88 V HN 0.939 nan 8.190 nan 0.000 0.427 89 A N 2.338 125.303 122.820 0.241 0.000 2.549 89 A HA 1.010 5.330 4.320 -0.000 0.000 0.297 89 A C -0.709 177.157 177.584 0.471 0.000 1.061 89 A CA -0.104 52.145 52.037 0.354 0.000 0.690 89 A CB 1.925 21.125 19.000 0.334 0.000 1.287 89 A HN 1.696 nan 8.150 nan 0.000 0.402 90 A N 0.867 123.934 122.820 0.413 0.000 2.340 90 A HA 0.999 5.319 4.320 -0.000 0.000 0.331 90 A C -0.650 176.979 177.584 0.074 0.000 1.140 90 A CA -0.458 51.716 52.037 0.229 0.000 0.801 90 A CB 0.551 19.618 19.000 0.111 0.000 1.234 90 A HN 1.965 nan 8.150 nan 0.000 0.469 91 F N -1.357 118.473 119.950 -0.202 0.000 2.686 91 F HA 0.931 5.458 4.527 -0.000 0.000 0.311 91 F C -0.383 175.236 175.800 -0.300 0.000 1.128 91 F CA -0.581 57.170 58.000 -0.415 0.000 0.946 91 F CB 1.187 39.836 39.000 -0.585 0.000 1.336 91 F HN 1.278 nan 8.300 nan 0.000 0.457 92 A N 0.637 123.348 122.820 -0.182 0.000 2.544 92 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 92 A C -1.739 175.728 177.584 -0.195 0.000 1.055 92 A CA -0.302 51.577 52.037 -0.264 0.000 0.651 92 A CB 0.951 19.725 19.000 -0.376 0.000 1.296 92 A HN 1.314 nan 8.150 nan 0.000 0.431 93 S N -1.138 114.443 115.700 -0.199 0.000 2.532 93 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 93 S C 0.012 174.446 174.600 -0.277 0.000 1.083 93 S CA 0.356 58.448 58.200 -0.180 0.000 1.025 93 S CB 1.463 64.610 63.200 -0.088 0.000 1.056 93 S HN 2.282 nan 8.310 nan 0.000 0.494 94 G N 1.744 110.402 108.800 -0.238 0.000 2.600 94 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 94 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 94 G C -2.219 172.769 174.900 0.147 0.000 1.408 94 G CA -0.484 44.489 45.100 -0.212 0.000 0.782 94 G HN 0.590 nan 8.290 nan 0.000 0.482 95 D N -0.727 119.824 120.400 0.252 0.000 2.375 95 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 95 D C 0.939 177.467 176.300 0.380 0.000 1.061 95 D CA -0.431 53.774 54.000 0.341 0.000 0.834 95 D CB 2.541 43.569 40.800 0.380 0.000 1.247 95 D HN 0.354 nan 8.370 nan 0.000 0.489 96 Q N 1.503 121.290 119.800 -0.021 0.000 2.297 96 Q HA -0.043 4.296 4.340 -0.000 0.000 0.204 96 Q C 0.489 176.394 176.000 -0.158 0.000 0.962 96 Q CA 0.727 56.298 55.803 -0.386 0.000 0.879 96 Q CB 0.416 28.779 28.738 -0.624 0.000 0.947 96 Q HN 0.558 nan 8.270 nan 0.000 0.462 97 E N -0.107 120.027 120.200 -0.110 0.000 2.405 97 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 97 E C -0.769 175.612 176.600 -0.366 0.000 1.149 97 E CA 0.207 56.475 56.400 -0.221 0.000 0.933 97 E CB 0.152 29.696 29.700 -0.260 0.000 1.028 97 E HN 0.262 nan 8.360 nan 0.000 0.487 98 Y N -0.689 119.594 120.300 -0.027 0.000 2.630 98 Y HA 0.161 4.711 4.550 -0.000 0.000 0.337 98 Y C 1.226 177.123 175.900 -0.005 0.000 1.051 98 Y CA -0.876 57.226 58.100 0.004 0.000 1.121 98 Y CB 1.284 39.758 38.460 0.024 0.000 1.299 98 Y HN -0.174 nan 8.280 nan 0.000 0.498 99 E N -0.535 119.775 120.200 0.184 0.000 2.447 99 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 99 E C -0.385 176.032 176.600 -0.305 0.000 1.028 99 E CA 0.384 56.740 56.400 -0.072 0.000 0.876 99 E CB 0.262 29.896 29.700 -0.109 0.000 0.885 99 E HN 0.572 nan 8.360 nan 0.000 0.500 100 H N -0.203 118.927 119.070 0.100 0.000 2.535 100 H HA 0.047 4.603 4.556 -0.000 0.000 0.232 100 H C -0.870 174.490 175.328 0.054 0.000 1.405 100 H CA -0.601 55.477 56.048 0.049 0.000 1.224 100 H CB -0.400 29.356 29.762 -0.010 0.000 1.763 100 H HN 0.086 nan 8.280 nan 0.000 0.529 101 F N 1.929 121.886 119.950 0.011 0.000 2.514 101 F HA -0.105 4.421 4.527 -0.000 0.000 0.399 101 F C 0.933 176.701 175.800 -0.054 0.000 1.011 101 F CA 0.030 58.015 58.000 -0.025 0.000 1.109 101 F CB -0.136 38.849 39.000 -0.026 0.000 0.980 101 F HN 0.556 nan 8.300 nan 0.000 0.538 102 C N 4.148 123.112 119.300 -0.559 0.000 4.056 102 C HA -0.224 4.236 4.460 -0.000 0.000 0.298 102 C C 2.043 176.855 174.990 -0.296 0.000 1.456 102 C CA 0.742 59.442 59.018 -0.530 0.000 2.037 102 C CB -2.614 24.677 27.740 -0.748 0.000 1.295 102 C HN 1.167 nan 8.230 nan 0.000 0.733 103 G N -0.631 108.067 108.800 -0.170 0.000 2.776 103 G HA2 0.262 4.222 3.960 -0.000 0.000 0.209 103 G HA3 0.262 4.222 3.960 -0.000 0.000 0.209 103 G C 1.291 176.098 174.900 -0.156 0.000 1.145 103 G CA 0.810 45.858 45.100 -0.087 0.000 0.791 103 G HN 1.007 nan 8.290 nan 0.000 0.530 104 A N -0.321 122.356 122.820 -0.239 0.000 2.169 104 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 104 A C 2.335 179.741 177.584 -0.297 0.000 1.153 104 A CA 0.701 52.549 52.037 -0.315 0.000 0.756 104 A CB 0.022 18.804 19.000 -0.362 0.000 0.813 104 A HN 0.191 nan 8.150 nan 0.000 0.471 105 V N 1.310 121.085 119.914 -0.233 0.000 2.244 105 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 105 V C -0.194 175.856 176.094 -0.073 0.000 1.042 105 V CA 2.378 64.582 62.300 -0.160 0.000 1.006 105 V CB -1.215 30.514 31.823 -0.156 0.000 0.641 105 V HN 0.399 nan 8.190 nan 0.000 0.446 106 P HA -0.162 nan 4.420 nan 0.000 0.216 106 P C 1.607 178.901 177.300 -0.009 0.000 1.150 106 P CA 2.166 65.261 63.100 -0.009 0.000 0.837 106 P CB -0.109 31.589 31.700 -0.003 0.000 0.786 107 A N 0.094 122.863 122.820 -0.085 0.000 1.908 107 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 107 A C 2.383 179.938 177.584 -0.047 0.000 1.181 107 A CA 1.531 53.496 52.037 -0.119 0.000 0.627 107 A CB -1.585 17.202 19.000 -0.354 0.000 0.818 107 A HN 0.120 nan 8.150 nan 0.000 0.445 108 I N -0.650 119.856 120.570 -0.106 0.000 2.202 108 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 108 I C 2.568 178.856 176.117 0.284 0.000 1.091 108 I CA 1.648 63.018 61.300 0.116 0.000 1.368 108 I CB -0.422 37.638 38.000 0.101 0.000 1.058 108 I HN 0.444 nan 8.210 nan 0.000 0.410 109 E N 0.577 120.890 120.200 0.188 0.000 2.017 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 109 E C 2.082 178.789 176.600 0.178 0.000 0.997 109 E CA 1.333 57.849 56.400 0.194 0.000 0.804 109 E CB -0.070 29.715 29.700 0.143 0.000 0.757 109 E HN 0.343 nan 8.360 nan 0.000 0.448 110 E N 0.582 120.866 120.200 0.142 0.000 2.048 110 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 110 E C 2.002 178.689 176.600 0.146 0.000 1.021 110 E CA 1.457 57.931 56.400 0.123 0.000 0.825 110 E CB -0.114 29.647 29.700 0.101 0.000 0.756 110 E HN -0.039 nan 8.360 nan 0.000 0.454 111 R N 0.199 120.818 120.500 0.199 0.000 2.139 111 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 111 R C 1.871 178.300 176.300 0.217 0.000 1.145 111 R CA 1.716 57.927 56.100 0.185 0.000 0.976 111 R CB -0.571 29.846 30.300 0.195 0.000 0.866 111 R HN 0.231 nan 8.270 nan 0.000 0.449 112 A N 0.189 123.171 122.820 0.271 0.000 1.898 112 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 112 A C 1.828 179.495 177.584 0.140 0.000 1.183 112 A CA 1.265 53.434 52.037 0.221 0.000 0.622 112 A CB -0.231 18.932 19.000 0.271 0.000 0.824 112 A HN 0.363 nan 8.150 nan 0.000 0.444 113 K N 0.190 120.668 120.400 0.130 0.000 2.147 113 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 113 K C 1.733 178.377 176.600 0.073 0.000 1.049 113 K CA 1.511 57.854 56.287 0.093 0.000 0.936 113 K CB -0.176 32.375 32.500 0.086 0.000 0.722 113 K HN 0.596 nan 8.250 nan 0.000 0.446 114 E N 0.859 121.105 120.200 0.076 0.000 2.153 114 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 114 E C 1.455 178.080 176.600 0.043 0.000 0.988 114 E CA 0.793 57.225 56.400 0.053 0.000 0.811 114 E CB 0.000 29.729 29.700 0.048 0.000 0.746 114 E HN 0.258 nan 8.360 nan 0.000 0.466 115 L N -0.510 120.744 121.223 0.052 0.000 2.611 115 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 115 L C 1.118 178.007 176.870 0.032 0.000 1.137 115 L CA 0.213 55.074 54.840 0.034 0.000 0.901 115 L CB 0.308 42.386 42.059 0.030 0.000 1.098 115 L HN 0.263 nan 8.230 nan 0.000 0.456 116 G N -0.005 108.819 108.800 0.041 0.000 2.141 116 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 116 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 116 G C 0.304 175.230 174.900 0.043 0.000 0.984 116 G CA -0.052 45.070 45.100 0.037 0.000 0.660 116 G HN 0.466 nan 8.290 nan 0.000 0.525 117 A N -0.238 122.617 122.820 0.058 0.000 2.322 117 A HA 0.773 5.093 4.320 -0.000 0.000 0.269 117 A C 0.541 178.168 177.584 0.071 0.000 1.094 117 A CA 0.721 52.799 52.037 0.068 0.000 0.807 117 A CB 0.696 19.752 19.000 0.094 0.000 1.047 117 A HN 0.727 nan 8.150 nan 0.000 0.487 118 T N 3.521 118.114 114.554 0.066 0.000 2.770 118 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 118 T C 0.178 174.920 174.700 0.070 0.000 0.997 118 T CA -0.228 61.908 62.100 0.060 0.000 0.949 118 T CB -0.014 68.879 68.868 0.041 0.000 0.941 118 T HN 0.391 nan 8.240 nan 0.000 0.457 119 I N 5.022 125.641 120.570 0.083 0.000 2.683 119 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 119 I C 1.496 177.650 176.117 0.061 0.000 1.175 119 I CA -0.014 61.342 61.300 0.094 0.000 1.429 119 I CB 0.065 38.130 38.000 0.108 0.000 1.371 119 I HN 0.719 nan 8.210 nan 0.000 0.569 120 I N 2.374 122.972 120.570 0.046 0.000 4.025 120 I HA 0.654 4.824 4.170 -0.000 0.000 0.336 120 I C 0.439 176.545 176.117 -0.019 0.000 1.390 120 I CA -0.159 61.143 61.300 0.003 0.000 1.099 120 I CB 0.398 38.380 38.000 -0.029 0.000 1.049 120 I HN 0.522 nan 8.210 nan 0.000 0.394 121 A N 0.996 123.830 122.820 0.024 0.000 2.599 121 A HA 0.402 4.722 4.320 -0.000 0.000 0.294 121 A C -1.149 176.527 177.584 0.153 0.000 1.055 121 A CA -0.571 51.481 52.037 0.025 0.000 0.683 121 A CB 0.960 19.866 19.000 -0.157 0.000 1.278 121 A HN 0.274 nan 8.150 nan 0.000 0.412 122 E N 1.180 121.481 120.200 0.169 0.000 2.299 122 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 122 E C 0.911 177.693 176.600 0.303 0.000 1.043 122 E CA 0.297 56.812 56.400 0.191 0.000 0.895 122 E CB 0.616 30.398 29.700 0.137 0.000 1.011 122 E HN 1.089 nan 8.360 nan 0.000 0.432 123 G N 3.556 112.488 108.800 0.219 0.000 2.460 123 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.230 123 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.230 123 G C -0.431 174.446 174.900 -0.039 0.000 1.248 123 G CA -0.340 44.836 45.100 0.126 0.000 0.863 123 G HN 0.450 nan 8.290 nan 0.000 0.549 124 L N 1.313 122.311 121.223 -0.375 0.000 2.264 124 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 124 L C 0.104 176.808 176.870 -0.277 0.000 1.039 124 L CA -0.401 54.165 54.840 -0.457 0.000 0.829 124 L CB 0.620 42.044 42.059 -1.059 0.000 1.211 124 L HN 0.443 nan 8.230 nan 0.000 0.427 125 K N 7.699 127.992 120.400 -0.179 0.000 2.367 125 K HA 0.592 4.912 4.320 -0.000 0.000 0.263 125 K C -0.533 175.996 176.600 -0.118 0.000 1.000 125 K CA -0.322 55.814 56.287 -0.251 0.000 0.891 125 K CB 1.320 33.685 32.500 -0.225 0.000 1.117 125 K HN 0.735 nan 8.250 nan 0.000 0.443 126 M N -0.552 118.953 119.600 -0.158 0.000 2.907 126 M HA 0.532 5.012 4.480 -0.000 0.000 0.282 126 M C -1.142 175.204 176.300 0.077 0.000 1.259 126 M CA -1.011 54.315 55.300 0.043 0.000 0.753 126 M CB 1.656 34.262 32.600 0.010 0.000 1.744 126 M HN 0.153 nan 8.290 nan 0.000 0.434 127 E N -0.061 120.217 120.200 0.130 0.000 2.263 127 E HA 0.652 5.002 4.350 -0.000 0.000 0.264 127 E C -0.076 176.550 176.600 0.044 0.000 0.923 127 E CA -0.287 56.181 56.400 0.113 0.000 0.802 127 E CB 2.062 31.849 29.700 0.146 0.000 1.228 127 E HN 1.005 nan 8.360 nan 0.000 0.417 128 G N 2.114 110.931 108.800 0.029 0.000 2.598 128 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.269 128 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.269 128 G C -0.235 174.670 174.900 0.009 0.000 1.289 128 G CA 0.368 45.480 45.100 0.020 0.000 0.926 128 G HN 0.718 nan 8.290 nan 0.000 0.567 129 D N -0.476 119.929 120.400 0.008 0.000 2.440 129 D HA 0.627 5.267 4.640 -0.000 0.000 0.269 129 D C 1.548 177.842 176.300 -0.010 0.000 1.249 129 D CA 0.636 54.634 54.000 -0.003 0.000 1.055 129 D CB 0.083 40.881 40.800 -0.002 0.000 1.104 129 D HN 1.198 nan 8.370 nan 0.000 0.561 130 A N -0.615 122.191 122.820 -0.022 0.000 2.119 130 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 130 A C 1.955 179.530 177.584 -0.016 0.000 1.153 130 A CA 1.495 53.516 52.037 -0.028 0.000 0.692 130 A CB -0.970 18.003 19.000 -0.045 0.000 0.799 130 A HN 0.553 nan 8.150 nan 0.000 0.458 131 S N 0.001 115.695 115.700 -0.010 0.000 2.461 131 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 131 S C 1.523 176.124 174.600 0.001 0.000 1.005 131 S CA 1.031 59.228 58.200 -0.005 0.000 0.942 131 S CB -0.536 62.662 63.200 -0.003 0.000 0.776 131 S HN 0.567 nan 8.310 nan 0.000 0.514 132 N N 2.000 120.702 118.700 0.003 0.000 2.512 132 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 132 N C -0.374 175.143 175.510 0.011 0.000 1.073 132 N CA 0.955 54.010 53.050 0.009 0.000 0.911 132 N CB 0.074 38.569 38.487 0.014 0.000 0.964 132 N HN 0.371 nan 8.380 nan 0.000 0.447 133 D N -1.459 118.946 120.400 0.008 0.000 3.250 133 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 133 D C -2.270 174.034 176.300 0.006 0.000 1.342 133 D CA -0.948 53.058 54.000 0.011 0.000 0.807 133 D CB 0.727 41.539 40.800 0.020 0.000 1.449 133 D HN 0.059 nan 8.370 nan 0.000 0.610 134 P HA -0.069 nan 4.420 nan 0.000 0.221 134 P C 1.146 178.451 177.300 0.008 0.000 1.150 134 P CA 0.707 63.808 63.100 0.001 0.000 0.800 134 P CB 0.771 32.471 31.700 -0.000 0.000 0.787 135 E N 0.172 120.380 120.200 0.013 0.000 2.072 135 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 135 E C 2.223 178.841 176.600 0.030 0.000 0.985 135 E CA 1.097 57.508 56.400 0.019 0.000 0.801 135 E CB -0.383 29.328 29.700 0.018 0.000 0.750 135 E HN 0.179 nan 8.360 nan 0.000 0.452 136 A N 0.923 123.761 122.820 0.030 0.000 1.898 136 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 136 A C 2.483 180.099 177.584 0.054 0.000 1.181 136 A CA 1.003 53.065 52.037 0.042 0.000 0.620 136 A CB -0.583 18.434 19.000 0.029 0.000 0.819 136 A HN 0.094 nan 8.150 nan 0.000 0.442 137 V N 0.049 119.978 119.914 0.026 0.000 2.261 137 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 137 V C 3.074 179.205 176.094 0.061 0.000 1.047 137 V CA 2.040 64.354 62.300 0.024 0.000 1.015 137 V CB -1.455 30.357 31.823 -0.018 0.000 0.642 137 V HN 0.622 nan 8.190 nan 0.000 0.446 138 A N 0.029 122.869 122.820 0.034 0.000 1.859 138 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 138 A C 2.607 180.214 177.584 0.038 0.000 1.198 138 A CA 2.854 54.906 52.037 0.025 0.000 0.629 138 A CB -1.234 17.774 19.000 0.015 0.000 0.830 138 A HN 0.565 nan 8.150 nan 0.000 0.446 139 S N -1.513 114.220 115.700 0.055 0.000 2.380 139 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 139 S C 1.823 176.473 174.600 0.083 0.000 1.043 139 S CA 2.089 60.326 58.200 0.061 0.000 1.038 139 S CB -0.603 62.641 63.200 0.073 0.000 0.872 139 S HN 0.607 nan 8.310 nan 0.000 0.456 140 F N 2.234 122.168 119.950 -0.027 0.000 2.113 140 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 140 F C 2.435 178.205 175.800 -0.051 0.000 1.103 140 F CA 1.188 59.169 58.000 -0.033 0.000 1.248 140 F CB -1.013 37.961 39.000 -0.043 0.000 0.999 140 F HN 0.291 nan 8.300 nan 0.000 0.475 141 A N -0.250 122.533 122.820 -0.062 0.000 1.972 141 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 141 A C 2.228 179.715 177.584 -0.162 0.000 1.169 141 A CA 1.701 53.643 52.037 -0.158 0.000 0.635 141 A CB -0.975 17.990 19.000 -0.059 0.000 0.810 141 A HN 0.591 nan 8.150 nan 0.000 0.446 142 E N -0.100 120.040 120.200 -0.099 0.000 2.051 142 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 142 E C 1.037 177.571 176.600 -0.110 0.000 0.991 142 E CA 1.475 57.831 56.400 -0.074 0.000 0.799 142 E CB -0.113 29.568 29.700 -0.032 0.000 0.748 142 E HN 0.542 nan 8.360 nan 0.000 0.449 143 D N -0.122 120.186 120.400 -0.155 0.000 2.234 143 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 143 D C 2.027 178.188 176.300 -0.232 0.000 0.962 143 D CA 0.533 54.436 54.000 -0.161 0.000 0.855 143 D CB 0.104 40.824 40.800 -0.134 0.000 0.951 143 D HN 0.116 nan 8.370 nan 0.000 0.500 144 V N 1.049 120.740 119.914 -0.372 0.000 2.379 144 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 144 V C 2.590 178.543 176.094 -0.235 0.000 1.044 144 V CA 0.988 63.073 62.300 -0.357 0.000 1.036 144 V CB -0.398 31.135 31.823 -0.483 0.000 0.664 144 V HN 0.177 nan 8.190 nan 0.000 0.453 145 L N -0.330 120.778 121.223 -0.193 0.000 2.131 145 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 145 L C 2.586 179.415 176.870 -0.069 0.000 1.092 145 L CA 1.126 55.890 54.840 -0.126 0.000 0.759 145 L CB -0.600 41.427 42.059 -0.053 0.000 0.903 145 L HN 0.245 nan 8.230 nan 0.000 0.435 146 K N -0.051 120.308 120.400 -0.069 0.000 2.280 146 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 146 K C 1.825 178.403 176.600 -0.037 0.000 1.047 146 K CA 0.976 57.241 56.287 -0.038 0.000 0.942 146 K CB -0.173 32.304 32.500 -0.038 0.000 0.739 146 K HN 0.411 nan 8.250 nan 0.000 0.457 147 Q N 0.003 119.763 119.800 -0.067 0.000 2.356 147 Q HA 0.212 4.552 4.340 -0.000 0.000 0.205 147 Q C 0.979 176.944 176.000 -0.058 0.000 0.901 147 Q CA 0.047 55.816 55.803 -0.055 0.000 0.938 147 Q CB 0.444 29.143 28.738 -0.066 0.000 1.081 147 Q HN 0.268 nan 8.270 nan 0.000 0.517 148 L N 0.000 121.169 121.223 -0.090 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 148 L CB 0.000 41.763 42.059 -0.493 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502