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_G 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 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 2 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 3 K N 1.698 122.128 120.400 0.051 0.000 2.293 3 K HA 0.653 4.972 4.320 -0.002 0.000 0.267 3 K C -1.086 175.624 176.600 0.183 0.000 1.010 3 K CA -0.656 55.688 56.287 0.096 0.000 0.875 3 K CB 1.475 33.978 32.500 0.005 0.000 1.106 3 K HN 0.330 nan 8.250 nan 0.000 0.450 4 V N 3.806 123.828 119.914 0.180 0.000 2.555 4 V HA 0.368 4.487 4.120 -0.002 0.000 0.302 4 V C -0.726 175.389 176.094 0.035 0.000 1.038 4 V CA -1.110 61.243 62.300 0.089 0.000 0.887 4 V CB 1.611 33.422 31.823 -0.019 0.000 0.991 4 V HN 0.580 nan 8.190 nan 0.000 0.434 5 L N 6.220 127.280 121.223 -0.272 0.000 2.294 5 L HA 0.638 4.977 4.340 -0.002 0.000 0.283 5 L C -0.613 176.095 176.870 -0.271 0.000 1.015 5 L CA 0.156 54.673 54.840 -0.537 0.000 0.831 5 L CB 0.922 42.212 42.059 -1.282 0.000 1.217 5 L HN 0.571 nan 8.230 nan 0.000 0.420 6 I N 6.335 126.861 120.570 -0.073 0.000 2.307 6 I HA 0.368 4.537 4.170 -0.002 0.000 0.289 6 I C -0.615 175.602 176.117 0.168 0.000 1.021 6 I CA -0.734 60.632 61.300 0.109 0.000 1.224 6 I CB 1.238 39.378 38.000 0.233 0.000 1.376 6 I HN 0.276 nan 8.210 nan 0.000 0.470 7 V N 7.240 127.220 119.914 0.111 0.000 2.459 7 V HA 0.539 4.658 4.120 -0.002 0.000 0.295 7 V C -0.333 175.947 176.094 0.311 0.000 1.029 7 V CA -0.636 61.722 62.300 0.097 0.000 0.874 7 V CB 1.108 32.967 31.823 0.059 0.000 0.985 7 V HN 0.572 nan 8.190 nan 0.000 0.438 8 F N 1.256 121.350 119.950 0.238 0.000 2.599 8 F HA 0.956 5.483 4.527 0.001 0.000 0.311 8 F C 0.175 176.112 175.800 0.228 0.000 1.076 8 F CA -1.240 56.882 58.000 0.204 0.000 0.937 8 F CB 1.946 41.067 39.000 0.202 0.000 1.282 8 F HN 0.589 nan 8.300 nan 0.000 0.460 9 G N 0.772 109.800 108.800 0.380 0.000 2.502 9 G HA2 0.496 4.455 3.960 -0.002 0.000 0.311 9 G HA3 0.496 4.455 3.960 -0.002 0.000 0.311 9 G C -1.663 173.416 174.900 0.299 0.000 1.270 9 G CA -0.740 44.537 45.100 0.295 0.000 0.948 9 G HN 0.777 nan 8.290 nan 0.000 0.487 10 S N 1.376 117.277 115.700 0.336 0.000 2.561 10 S HA 0.572 5.041 4.470 -0.002 0.000 0.303 10 S C 0.780 175.495 174.600 0.192 0.000 1.110 10 S CA -0.590 57.777 58.200 0.278 0.000 1.034 10 S CB 1.867 65.236 63.200 0.281 0.000 1.010 10 S HN 0.384 nan 8.310 nan 0.000 0.482 11 S N 1.715 117.531 115.700 0.194 0.000 2.497 11 S HA 0.062 4.531 4.470 -0.002 0.000 0.221 11 S C 1.491 176.171 174.600 0.134 0.000 1.037 11 S CA 0.722 58.963 58.200 0.067 0.000 0.920 11 S CB 0.392 63.456 63.200 -0.227 0.000 0.800 11 S HN 0.906 nan 8.310 nan 0.000 0.505 12 T N -2.378 112.315 114.554 0.232 0.000 3.091 12 T HA 0.498 4.847 4.350 -0.002 0.000 0.277 12 T C 1.215 175.990 174.700 0.124 0.000 0.996 12 T CA 0.709 62.914 62.100 0.175 0.000 0.897 12 T CB 0.669 69.663 68.868 0.212 0.000 1.109 12 T HN 0.425 nan 8.240 nan 0.000 0.534 13 G N 1.936 110.810 108.800 0.124 0.000 2.195 13 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.246 13 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.246 13 G C 0.967 175.891 174.900 0.040 0.000 0.984 13 G CA 0.271 45.418 45.100 0.077 0.000 0.633 13 G HN 0.462 nan 8.290 nan 0.000 0.525 14 N N 0.658 119.394 118.700 0.059 0.000 2.058 14 N HA -0.057 4.682 4.740 -0.002 0.000 0.191 14 N C 2.261 177.781 175.510 0.017 0.000 1.037 14 N CA 2.013 55.080 53.050 0.029 0.000 0.848 14 N CB -0.711 37.793 38.487 0.028 0.000 1.021 14 N HN 0.450 nan 8.380 nan 0.000 0.422 15 T N 0.910 115.495 114.554 0.051 0.000 2.867 15 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 15 T C 1.754 176.446 174.700 -0.012 0.000 1.057 15 T CA 1.008 63.163 62.100 0.092 0.000 1.136 15 T CB -0.055 68.876 68.868 0.104 0.000 0.874 15 T HN 0.400 nan 8.240 nan 0.000 0.466 16 E N 0.914 121.020 120.200 -0.156 0.000 2.110 16 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 16 E C 2.360 178.716 176.600 -0.406 0.000 0.988 16 E CA 1.290 57.336 56.400 -0.590 0.000 0.804 16 E CB -0.169 29.371 29.700 -0.267 0.000 0.745 16 E HN 0.420 nan 8.360 nan 0.000 0.458 17 S N 0.008 115.601 115.700 -0.179 0.000 2.383 17 S HA -0.109 4.360 4.470 -0.002 0.000 0.227 17 S C 1.980 176.498 174.600 -0.137 0.000 1.026 17 S CA 1.078 59.203 58.200 -0.126 0.000 0.981 17 S CB -0.361 62.802 63.200 -0.062 0.000 0.818 17 S HN 0.386 nan 8.310 nan 0.000 0.472 18 I N 1.693 122.188 120.570 -0.124 0.000 2.361 18 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 18 I C 2.849 178.777 176.117 -0.314 0.000 1.133 18 I CA 1.084 62.275 61.300 -0.182 0.000 1.413 18 I CB -0.577 37.341 38.000 -0.135 0.000 1.073 18 I HN 0.422 nan 8.210 nan 0.000 0.424 19 A N 0.302 122.955 122.820 -0.279 0.000 1.929 19 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 19 A C 2.257 179.732 177.584 -0.182 0.000 1.176 19 A CA 1.107 52.990 52.037 -0.257 0.000 0.628 19 A CB -0.420 18.445 19.000 -0.224 0.000 0.816 19 A HN 0.394 nan 8.150 nan 0.000 0.444 20 Q N -0.515 119.170 119.800 -0.192 0.000 2.020 20 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 20 Q C 2.198 178.153 176.000 -0.075 0.000 0.982 20 Q CA 1.876 57.619 55.803 -0.099 0.000 0.838 20 Q CB -0.190 28.497 28.738 -0.086 0.000 0.899 20 Q HN 0.450 nan 8.270 nan 0.000 0.423 21 K N 0.974 121.317 120.400 -0.095 0.000 2.044 21 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 21 K C 1.791 178.349 176.600 -0.071 0.000 1.049 21 K CA 1.386 57.628 56.287 -0.075 0.000 0.927 21 K CB -0.525 31.926 32.500 -0.082 0.000 0.713 21 K HN 0.155 nan 8.250 nan 0.000 0.443 22 L N 0.455 121.608 121.223 -0.117 0.000 2.042 22 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 22 L C 2.582 179.430 176.870 -0.036 0.000 1.076 22 L CA 1.911 56.696 54.840 -0.092 0.000 0.749 22 L CB -0.542 41.408 42.059 -0.182 0.000 0.893 22 L HN 0.421 nan 8.230 nan 0.000 0.432 23 E N 0.286 120.471 120.200 -0.026 0.000 2.118 23 E HA -0.299 4.050 4.350 -0.002 0.000 0.195 23 E C 2.078 178.688 176.600 0.017 0.000 0.992 23 E CA 1.460 57.868 56.400 0.014 0.000 0.804 23 E CB 0.026 29.744 29.700 0.031 0.000 0.741 23 E HN 0.496 nan 8.360 nan 0.000 0.458 24 E N 0.289 120.489 120.200 0.000 0.000 2.047 24 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 24 E C 2.194 178.799 176.600 0.007 0.000 0.987 24 E CA 1.040 57.442 56.400 0.003 0.000 0.799 24 E CB -0.042 29.654 29.700 -0.007 0.000 0.752 24 E HN 0.352 nan 8.360 nan 0.000 0.449 25 L N 0.641 121.865 121.223 0.002 0.000 2.313 25 L HA -0.028 4.311 4.340 -0.002 0.000 0.214 25 L C 2.331 179.217 176.870 0.027 0.000 1.119 25 L CA 0.322 55.167 54.840 0.008 0.000 0.809 25 L CB -0.074 41.985 42.059 0.001 0.000 0.933 25 L HN 0.228 nan 8.230 nan 0.000 0.449 26 I N -0.322 120.272 120.570 0.041 0.000 2.703 26 I HA -0.079 4.090 4.170 -0.002 0.000 0.259 26 I C 2.688 178.889 176.117 0.139 0.000 1.151 26 I CA 0.720 62.076 61.300 0.093 0.000 1.470 26 I CB -0.219 37.819 38.000 0.064 0.000 1.112 26 I HN 0.151 nan 8.210 nan 0.000 0.437 27 A N 1.081 123.950 122.820 0.082 0.000 1.930 27 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 27 A C 2.477 180.066 177.584 0.009 0.000 1.175 27 A CA 1.512 53.584 52.037 0.058 0.000 0.627 27 A CB -0.609 18.417 19.000 0.044 0.000 0.815 27 A HN 0.381 nan 8.150 nan 0.000 0.443 28 A N -0.621 122.204 122.820 0.009 0.000 2.186 28 A HA 0.131 4.450 4.320 -0.002 0.000 0.219 28 A C 2.040 179.605 177.584 -0.031 0.000 1.159 28 A CA 1.623 53.654 52.037 -0.010 0.000 0.680 28 A CB -0.902 18.097 19.000 -0.002 0.000 0.787 28 A HN 0.745 nan 8.150 nan 0.000 0.467 29 G N -1.845 106.938 108.800 -0.028 0.000 3.042 29 G HA2 0.395 4.354 3.960 -0.002 0.000 0.212 29 G HA3 0.395 4.354 3.960 -0.002 0.000 0.212 29 G C 0.932 175.643 174.900 -0.315 0.000 1.166 29 G CA 0.462 45.519 45.100 -0.072 0.000 0.767 29 G HN 1.615 nan 8.290 nan 0.000 0.546 30 G N 0.341 108.951 108.800 -0.315 0.000 2.467 30 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.242 30 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.242 30 G C -0.458 174.071 174.900 -0.618 0.000 1.127 30 G CA -0.298 44.563 45.100 -0.398 0.000 0.924 30 G HN 0.607 nan 8.290 nan 0.000 0.499 31 H N -0.710 118.364 119.070 0.007 0.000 2.980 31 H HA 0.513 5.068 4.556 -0.002 0.000 0.367 31 H C -0.649 174.693 175.328 0.023 0.000 1.206 31 H CA -0.792 55.264 56.048 0.014 0.000 1.126 31 H CB 1.720 31.491 29.762 0.015 0.000 1.838 31 H HN 0.297 nan 8.280 nan 0.000 0.552 32 E N 1.329 121.633 120.200 0.173 0.000 2.081 32 E HA 0.396 4.745 4.350 -0.002 0.000 0.281 32 E C -0.556 176.127 176.600 0.138 0.000 0.986 32 E CA -0.469 56.001 56.400 0.117 0.000 0.796 32 E CB 1.431 31.179 29.700 0.080 0.000 1.085 32 E HN 0.166 nan 8.360 nan 0.000 0.398 33 V N 3.014 123.002 119.914 0.123 0.000 2.483 33 V HA 0.436 4.555 4.120 -0.002 0.000 0.295 33 V C 0.142 176.315 176.094 0.131 0.000 1.035 33 V CA -0.729 61.644 62.300 0.122 0.000 0.896 33 V CB 2.045 33.923 31.823 0.092 0.000 0.986 33 V HN 0.627 nan 8.190 nan 0.000 0.447 34 T N 5.516 120.159 114.554 0.147 0.000 2.779 34 T HA 0.523 4.872 4.350 -0.002 0.000 0.280 34 T C -0.757 173.997 174.700 0.091 0.000 0.987 34 T CA -0.266 61.917 62.100 0.138 0.000 0.966 34 T CB 1.065 70.068 68.868 0.225 0.000 0.933 34 T HN 0.309 nan 8.240 nan 0.000 0.442 35 L N 4.937 126.233 121.223 0.122 0.000 2.272 35 L HA 0.597 4.936 4.340 -0.002 0.000 0.289 35 L C -0.797 176.167 176.870 0.156 0.000 1.032 35 L CA -0.460 54.496 54.840 0.193 0.000 0.810 35 L CB 0.804 43.000 42.059 0.229 0.000 1.205 35 L HN 0.546 nan 8.230 nan 0.000 0.422 36 L N 4.569 125.843 121.223 0.086 0.000 2.381 36 L HA 0.517 4.856 4.340 -0.002 0.000 0.268 36 L C -0.681 175.871 176.870 -0.529 0.000 0.997 36 L CA -0.620 54.154 54.840 -0.109 0.000 0.818 36 L CB 2.021 44.015 42.059 -0.109 0.000 1.310 36 L HN 0.582 nan 8.230 nan 0.000 0.416 37 N N 2.112 120.508 118.700 -0.508 0.000 2.455 37 N HA 0.236 4.975 4.740 -0.002 0.000 0.280 37 N C 0.539 175.814 175.510 -0.391 0.000 1.055 37 N CA 0.236 52.833 53.050 -0.755 0.000 0.961 37 N CB 2.164 40.456 38.487 -0.325 0.000 1.121 37 N HN 0.793 nan 8.380 nan 0.000 0.476 38 A N 3.262 125.879 122.820 -0.338 0.000 2.125 38 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 38 A C 1.793 179.323 177.584 -0.089 0.000 1.156 38 A CA 1.706 53.667 52.037 -0.128 0.000 0.671 38 A CB -0.317 18.689 19.000 0.009 0.000 0.794 38 A HN 0.731 nan 8.150 nan 0.000 0.459 39 A N -0.864 121.904 122.820 -0.087 0.000 2.123 39 A HA 0.034 4.353 4.320 -0.002 0.000 0.214 39 A C 1.302 178.855 177.584 -0.051 0.000 1.152 39 A CA 1.191 53.197 52.037 -0.052 0.000 0.728 39 A CB -0.057 18.924 19.000 -0.032 0.000 0.814 39 A HN 0.388 nan 8.150 nan 0.000 0.464 40 D N -0.208 120.150 120.400 -0.069 0.000 2.369 40 D HA 0.338 4.977 4.640 -0.002 0.000 0.211 40 D C 0.673 176.944 176.300 -0.048 0.000 1.077 40 D CA 0.526 54.496 54.000 -0.050 0.000 0.842 40 D CB 0.391 41.163 40.800 -0.046 0.000 0.947 40 D HN 0.397 nan 8.370 nan 0.000 0.509 41 A N 0.299 123.083 122.820 -0.061 0.000 2.286 41 A HA 0.595 4.914 4.320 -0.002 0.000 0.286 41 A C 0.108 177.671 177.584 -0.034 0.000 1.097 41 A CA -0.263 51.744 52.037 -0.049 0.000 0.821 41 A CB 0.879 19.842 19.000 -0.061 0.000 1.076 41 A HN -0.034 nan 8.150 nan 0.000 0.490 42 S N 0.117 115.805 115.700 -0.021 0.000 2.707 42 S HA 0.489 4.958 4.470 -0.002 0.000 0.303 42 S C 0.948 175.542 174.600 -0.010 0.000 1.132 42 S CA -0.015 58.176 58.200 -0.016 0.000 1.046 42 S CB 1.582 64.777 63.200 -0.008 0.000 1.004 42 S HN 1.182 nan 8.310 nan 0.000 0.483 43 A N 2.231 125.043 122.820 -0.013 0.000 1.917 43 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 43 A C 1.103 178.684 177.584 -0.004 0.000 1.182 43 A CA 1.290 53.324 52.037 -0.006 0.000 0.633 43 A CB -0.538 18.457 19.000 -0.008 0.000 0.819 43 A HN 0.733 nan 8.150 nan 0.000 0.448 44 E N 1.102 121.298 120.200 -0.006 0.000 2.614 44 E HA 0.024 4.373 4.350 -0.002 0.000 0.245 44 E C -0.237 176.366 176.600 0.004 0.000 1.039 44 E CA 0.642 57.040 56.400 -0.004 0.000 0.948 44 E CB -0.697 29.000 29.700 -0.005 0.000 0.937 44 E HN 0.405 nan 8.360 nan 0.000 0.498 45 N N 2.555 121.258 118.700 0.004 0.000 2.725 45 N HA -0.248 4.491 4.740 -0.002 0.000 0.249 45 N C 0.431 175.962 175.510 0.035 0.000 1.103 45 N CA 0.897 53.956 53.050 0.015 0.000 0.707 45 N CB -1.617 36.878 38.487 0.013 0.000 1.043 45 N HN 0.498 nan 8.380 nan 0.000 0.553 46 L N -0.631 120.609 121.223 0.029 0.000 2.131 46 L HA 0.039 4.378 4.340 -0.002 0.000 0.210 46 L C 1.938 178.863 176.870 0.091 0.000 1.092 46 L CA 2.344 57.209 54.840 0.043 0.000 0.759 46 L CB -0.271 41.794 42.059 0.010 0.000 0.903 46 L HN 0.390 nan 8.230 nan 0.000 0.435 47 A N -1.848 121.021 122.820 0.081 0.000 2.218 47 A HA 0.053 4.372 4.320 -0.002 0.000 0.209 47 A C 0.431 178.148 177.584 0.222 0.000 1.168 47 A CA -0.154 51.968 52.037 0.142 0.000 0.804 47 A CB -0.678 18.349 19.000 0.045 0.000 0.834 47 A HN 0.392 nan 8.150 nan 0.000 0.482 48 D N 0.356 120.836 120.400 0.134 0.000 2.581 48 D HA 0.353 4.992 4.640 -0.002 0.000 0.238 48 D C 1.321 177.606 176.300 -0.025 0.000 1.145 48 D CA 1.914 55.945 54.000 0.052 0.000 0.866 48 D CB 0.132 40.945 40.800 0.023 0.000 1.151 48 D HN 0.474 nan 8.370 nan 0.000 0.500 49 G N 1.937 110.693 108.800 -0.073 0.000 2.157 49 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.248 49 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.248 49 G C -0.143 174.573 174.900 -0.307 0.000 0.979 49 G CA -0.278 44.702 45.100 -0.200 0.000 0.650 49 G HN 0.500 nan 8.290 nan 0.000 0.529 50 Y N 0.830 121.114 120.300 -0.026 0.000 2.331 50 Y HA 0.418 4.967 4.550 -0.002 0.000 0.338 50 Y C 1.175 177.051 175.900 -0.041 0.000 0.992 50 Y CA -0.703 57.376 58.100 -0.036 0.000 1.121 50 Y CB 1.391 39.822 38.460 -0.049 0.000 1.184 50 Y HN 0.020 nan 8.280 nan 0.000 0.469 51 D N 2.319 122.785 120.400 0.110 0.000 2.224 51 D HA 0.071 4.710 4.640 -0.002 0.000 0.205 51 D C 0.207 176.521 176.300 0.022 0.000 0.965 51 D CA 0.866 54.889 54.000 0.039 0.000 0.852 51 D CB 0.428 41.231 40.800 0.005 0.000 0.947 51 D HN 0.502 nan 8.370 nan 0.000 0.494 52 A N -0.016 122.822 122.820 0.030 0.000 2.574 52 A HA 0.530 4.849 4.320 -0.002 0.000 0.297 52 A C -1.306 176.225 177.584 -0.090 0.000 1.062 52 A CA -0.545 51.473 52.037 -0.031 0.000 0.686 52 A CB 1.991 20.951 19.000 -0.067 0.000 1.285 52 A HN -0.105 nan 8.150 nan 0.000 0.403 53 V N 2.873 122.691 119.914 -0.159 0.000 2.483 53 V HA 0.414 4.533 4.120 -0.002 0.000 0.297 53 V C -0.544 175.324 176.094 -0.378 0.000 1.027 53 V CA -0.311 61.770 62.300 -0.364 0.000 0.855 53 V CB 1.389 32.888 31.823 -0.541 0.000 0.995 53 V HN 0.740 nan 8.190 nan 0.000 0.424 54 L N 5.339 126.410 121.223 -0.254 0.000 2.275 54 L HA 0.592 4.931 4.340 -0.002 0.000 0.288 54 L C -0.901 175.949 176.870 -0.033 0.000 1.046 54 L CA -0.179 54.681 54.840 0.033 0.000 0.805 54 L CB 1.115 43.359 42.059 0.308 0.000 1.193 54 L HN 0.463 nan 8.230 nan 0.000 0.426 55 F N 0.889 121.004 119.950 0.276 0.000 2.427 55 F HA 0.569 5.095 4.527 -0.002 0.000 0.346 55 F C 0.825 176.375 175.800 -0.416 0.000 1.120 55 F CA -0.615 57.490 58.000 0.175 0.000 1.033 55 F CB 2.027 41.261 39.000 0.391 0.000 1.126 55 F HN 0.431 nan 8.300 nan 0.000 0.462 56 G N 1.960 110.476 108.800 -0.473 0.000 2.487 56 G HA2 0.492 4.451 3.960 -0.002 0.000 0.314 56 G HA3 0.492 4.451 3.960 -0.002 0.000 0.314 56 G C -1.929 172.546 174.900 -0.709 0.000 1.267 56 G CA -0.548 43.754 45.100 -1.330 0.000 0.937 56 G HN 0.809 nan 8.290 nan 0.000 0.481 57 C N 3.467 122.283 119.300 -0.808 0.000 2.505 57 C HA 0.737 5.196 4.460 -0.002 0.000 0.342 57 C C 0.607 175.358 174.990 -0.400 0.000 1.121 57 C CA -0.724 57.865 59.018 -0.714 0.000 1.306 57 C CB 0.100 27.048 27.740 -1.320 0.000 1.897 57 C HN 0.931 nan 8.230 nan 0.000 0.446 58 S N 4.333 119.941 115.700 -0.155 0.000 2.603 58 S HA 0.696 5.165 4.470 -0.002 0.000 0.268 58 S C 0.103 174.619 174.600 -0.140 0.000 1.317 58 S CA -0.278 57.854 58.200 -0.113 0.000 1.012 58 S CB 1.257 64.516 63.200 0.098 0.000 0.926 58 S HN 1.451 nan 8.310 nan 0.000 0.539 59 A N 1.329 123.916 122.820 -0.389 0.000 2.301 59 A HA 0.599 4.918 4.320 -0.002 0.000 0.298 59 A C -1.166 176.018 177.584 -0.667 0.000 1.185 59 A CA -0.784 51.018 52.037 -0.391 0.000 0.830 59 A CB -0.149 18.619 19.000 -0.387 0.000 1.112 59 A HN 0.837 nan 8.150 nan 0.000 0.508 60 W N 2.237 123.419 121.300 -0.196 0.000 2.563 60 W HA 0.473 5.133 4.660 -0.001 0.000 0.301 60 W C 1.033 177.451 176.519 -0.168 0.000 1.006 60 W CA -0.166 57.065 57.345 -0.191 0.000 1.382 60 W CB 1.521 30.902 29.460 -0.132 0.000 1.262 60 W HN 0.885 nan 8.180 nan 0.000 0.403 61 G N 1.894 110.638 108.800 -0.093 0.000 2.418 61 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 61 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 61 G C 1.124 176.043 174.900 0.032 0.000 1.158 61 G CA 1.017 46.091 45.100 -0.044 0.000 0.771 61 G HN 0.237 nan 8.290 nan 0.000 0.545 62 M N 0.060 119.694 119.600 0.055 0.000 2.288 62 M HA 0.252 4.731 4.480 -0.002 0.000 0.209 62 M C 2.057 178.389 176.300 0.053 0.000 0.987 62 M CA 0.087 55.425 55.300 0.064 0.000 1.835 62 M CB -1.225 31.422 32.600 0.077 0.000 1.092 62 M HN 0.214 nan 8.290 nan 0.000 0.887 63 E N 0.307 120.533 120.200 0.043 0.000 2.233 63 E HA -0.249 4.100 4.350 -0.002 0.000 0.210 63 E C -0.111 176.494 176.600 0.008 0.000 1.046 63 E CA 1.701 58.112 56.400 0.019 0.000 0.844 63 E CB -0.236 29.468 29.700 0.006 0.000 0.741 63 E HN 0.443 nan 8.360 nan 0.000 0.465 64 D N 0.050 120.458 120.400 0.013 0.000 3.134 64 D HA 0.143 4.782 4.640 -0.002 0.000 0.248 64 D C -0.181 176.120 176.300 0.002 0.000 1.273 64 D CA 0.023 54.017 54.000 -0.009 0.000 0.904 64 D CB -0.303 40.467 40.800 -0.050 0.000 1.089 64 D HN 0.117 nan 8.370 nan 0.000 0.478 65 L N 0.228 121.453 121.223 0.003 0.000 3.941 65 L HA -0.357 3.982 4.340 -0.002 0.000 0.455 65 L C 1.117 177.979 176.870 -0.013 0.000 1.179 65 L CA 0.069 54.907 54.840 -0.003 0.000 0.782 65 L CB -1.622 40.434 42.059 -0.005 0.000 1.679 65 L HN 0.241 nan 8.230 nan 0.000 0.871 66 E N -1.781 118.417 120.200 -0.003 0.000 4.074 66 E HA -0.284 4.065 4.350 -0.002 0.000 0.282 66 E C 0.543 177.127 176.600 -0.026 0.000 0.675 66 E CA 2.440 58.828 56.400 -0.020 0.000 1.151 66 E CB -0.253 29.411 29.700 -0.061 0.000 1.639 66 E HN 0.716 nan 8.360 nan 0.000 0.409 67 M N 0.107 119.689 119.600 -0.030 0.000 2.528 67 M HA 0.215 4.694 4.480 -0.002 0.000 0.318 67 M C 0.199 176.535 176.300 0.058 0.000 1.195 67 M CA -0.664 54.618 55.300 -0.028 0.000 1.000 67 M CB 1.427 33.982 32.600 -0.076 0.000 1.615 67 M HN -0.071 nan 8.290 nan 0.000 0.469 68 Q N 1.917 121.783 119.800 0.110 0.000 2.286 68 Q HA -0.080 4.259 4.340 -0.002 0.000 0.290 68 Q C 0.040 176.030 176.000 -0.017 0.000 1.049 68 Q CA 0.584 56.407 55.803 0.033 0.000 0.923 68 Q CB 0.691 29.507 28.738 0.130 0.000 1.183 68 Q HN 0.645 nan 8.270 nan 0.000 0.383 69 D N 3.262 123.577 120.400 -0.143 0.000 2.984 69 D HA -0.277 4.362 4.640 -0.002 0.000 0.266 69 D C 0.869 177.154 176.300 -0.025 0.000 1.083 69 D CA 2.306 56.245 54.000 -0.102 0.000 0.985 69 D CB 0.137 40.844 40.800 -0.155 0.000 1.137 69 D HN 0.664 nan 8.370 nan 0.000 0.495 70 D N -1.123 119.272 120.400 -0.008 0.000 2.218 70 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 70 D C 2.043 178.369 176.300 0.042 0.000 0.976 70 D CA 0.363 54.368 54.000 0.008 0.000 0.853 70 D CB -0.371 40.434 40.800 0.007 0.000 0.939 70 D HN 0.279 nan 8.370 nan 0.000 0.481 71 F N 1.027 120.960 119.950 -0.027 0.000 2.293 71 F HA -0.066 4.460 4.527 -0.001 0.000 0.297 71 F C 2.052 177.847 175.800 -0.009 0.000 1.089 71 F CA 0.215 58.210 58.000 -0.008 0.000 1.377 71 F CB 0.041 39.024 39.000 -0.029 0.000 1.051 71 F HN -0.162 nan 8.300 nan 0.000 0.511 72 L N 0.076 121.385 121.223 0.144 0.000 2.042 72 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 72 L C 2.363 179.244 176.870 0.019 0.000 1.076 72 L CA 2.156 57.047 54.840 0.085 0.000 0.749 72 L CB -1.234 40.851 42.059 0.044 0.000 0.893 72 L HN 0.075 nan 8.230 nan 0.000 0.432 73 S N -0.562 115.123 115.700 -0.024 0.000 2.382 73 S HA -0.168 4.301 4.470 -0.002 0.000 0.228 73 S C 1.787 176.338 174.600 -0.082 0.000 1.027 73 S CA 1.457 59.630 58.200 -0.046 0.000 0.991 73 S CB -0.561 62.612 63.200 -0.044 0.000 0.823 73 S HN 0.449 nan 8.310 nan 0.000 0.469 74 L N 0.971 122.102 121.223 -0.153 0.000 2.007 74 L HA 0.109 4.448 4.340 -0.002 0.000 0.205 74 L C 1.953 178.718 176.870 -0.175 0.000 1.073 74 L CA 1.552 56.277 54.840 -0.193 0.000 0.744 74 L CB -1.037 40.813 42.059 -0.349 0.000 0.898 74 L HN 0.237 nan 8.230 nan 0.000 0.435 75 F N 1.250 120.855 119.950 -0.575 0.000 2.063 75 F HA -0.313 4.213 4.527 -0.001 0.000 0.298 75 F C 2.376 177.918 175.800 -0.429 0.000 1.105 75 F CA 2.355 59.903 58.000 -0.752 0.000 1.215 75 F CB -0.508 38.154 39.000 -0.564 0.000 0.972 75 F HN 0.300 nan 8.300 nan 0.000 0.483 76 E N -0.522 119.545 120.200 -0.222 0.000 2.396 76 E HA -0.197 4.152 4.350 -0.002 0.000 0.200 76 E C 0.823 177.308 176.600 -0.192 0.000 1.023 76 E CA 1.106 57.373 56.400 -0.222 0.000 0.857 76 E CB -0.241 29.413 29.700 -0.077 0.000 0.775 76 E HN 0.605 nan 8.360 nan 0.000 0.525 77 E N -0.510 119.610 120.200 -0.134 0.000 2.989 77 E HA 0.054 4.403 4.350 -0.002 0.000 0.207 77 E C 0.226 176.842 176.600 0.025 0.000 0.989 77 E CA -0.356 56.009 56.400 -0.058 0.000 1.186 77 E CB 0.288 29.965 29.700 -0.038 0.000 1.141 77 E HN 0.095 nan 8.360 nan 0.000 0.454 78 F N 2.532 122.305 119.950 -0.295 0.000 2.126 78 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 78 F C 2.131 177.838 175.800 -0.154 0.000 1.096 78 F CA 1.736 59.575 58.000 -0.269 0.000 1.255 78 F CB -0.193 38.556 39.000 -0.417 0.000 0.997 78 F HN 0.239 nan 8.300 nan 0.000 0.479 79 D N -0.708 119.703 120.400 0.017 0.000 2.378 79 D HA -0.151 4.488 4.640 -0.002 0.000 0.222 79 D C 1.695 177.980 176.300 -0.025 0.000 0.980 79 D CA 0.735 54.724 54.000 -0.019 0.000 0.907 79 D CB -0.627 40.157 40.800 -0.025 0.000 0.899 79 D HN 0.265 nan 8.370 nan 0.000 0.527 80 R N -0.186 120.300 120.500 -0.023 0.000 2.312 80 R HA 0.292 4.631 4.340 -0.002 0.000 0.205 80 R C 1.971 178.258 176.300 -0.023 0.000 0.904 80 R CA -0.092 55.995 56.100 -0.021 0.000 1.052 80 R CB 0.295 30.584 30.300 -0.018 0.000 1.014 80 R HN 0.284 nan 8.270 nan 0.000 0.503 81 I N 0.230 120.775 120.570 -0.042 0.000 2.439 81 I HA -0.034 4.135 4.170 -0.002 0.000 0.251 81 I C 0.961 177.058 176.117 -0.033 0.000 1.139 81 I CA 1.089 62.360 61.300 -0.047 0.000 1.438 81 I CB -0.228 37.707 38.000 -0.109 0.000 1.085 81 I HN 0.346 nan 8.210 nan 0.000 0.427 82 G N 1.418 110.194 108.800 -0.040 0.000 2.325 82 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 82 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 82 G C 0.441 175.328 174.900 -0.021 0.000 1.108 82 G CA -0.217 44.870 45.100 -0.021 0.000 0.881 82 G HN 0.303 nan 8.290 nan 0.000 0.494 83 L N -0.055 121.142 121.223 -0.043 0.000 2.492 83 L HA 0.351 4.690 4.340 -0.002 0.000 0.223 83 L C 2.160 179.026 176.870 -0.005 0.000 1.132 83 L CA 0.609 55.431 54.840 -0.031 0.000 0.850 83 L CB -0.046 41.968 42.059 -0.075 0.000 0.966 83 L HN 0.628 nan 8.230 nan 0.000 0.454 84 A N 0.632 123.449 122.820 -0.005 0.000 2.561 84 A HA 0.335 4.654 4.320 -0.002 0.000 0.251 84 A C 1.480 179.069 177.584 0.008 0.000 1.062 84 A CA 0.676 52.715 52.037 0.004 0.000 0.761 84 A CB -0.566 18.434 19.000 0.001 0.000 0.986 84 A HN 0.585 nan 8.150 nan 0.000 0.510 85 G N 2.461 111.268 108.800 0.013 0.000 2.153 85 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.252 85 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.252 85 G C 0.274 175.182 174.900 0.014 0.000 0.994 85 G CA 0.738 45.846 45.100 0.013 0.000 0.698 85 G HN 0.970 nan 8.290 nan 0.000 0.521 86 R N -0.439 120.071 120.500 0.018 0.000 2.787 86 R HA 0.567 4.906 4.340 -0.002 0.000 0.271 86 R C 0.075 176.388 176.300 0.021 0.000 0.993 86 R CA -0.908 55.203 56.100 0.018 0.000 0.993 86 R CB 1.226 31.537 30.300 0.018 0.000 1.155 86 R HN 0.166 nan 8.270 nan 0.000 0.486 87 K N 0.964 121.370 120.400 0.011 0.000 2.249 87 K HA 0.383 4.702 4.320 -0.002 0.000 0.280 87 K C -0.687 175.924 176.600 0.018 0.000 1.033 87 K CA -0.322 55.971 56.287 0.010 0.000 0.946 87 K CB 1.308 33.798 32.500 -0.016 0.000 1.005 87 K HN 0.138 nan 8.250 nan 0.000 0.469 88 V N 1.044 120.993 119.914 0.058 0.000 3.049 88 V HA 0.805 4.924 4.120 -0.002 0.000 0.309 88 V C -1.161 175.031 176.094 0.164 0.000 1.148 88 V CA -0.773 61.599 62.300 0.120 0.000 0.990 88 V CB 2.044 33.997 31.823 0.216 0.000 1.039 88 V HN 0.962 nan 8.190 nan 0.000 0.430 89 A N 2.105 125.077 122.820 0.254 0.000 2.610 89 A HA 1.019 5.338 4.320 -0.002 0.000 0.291 89 A C -1.067 176.831 177.584 0.522 0.000 1.086 89 A CA -0.072 52.180 52.037 0.358 0.000 0.677 89 A CB 1.797 20.955 19.000 0.264 0.000 1.278 89 A HN 1.830 nan 8.150 nan 0.000 0.414 90 A N 0.187 123.319 122.820 0.520 0.000 2.374 90 A HA 0.988 5.307 4.320 -0.002 0.000 0.317 90 A C -0.787 176.865 177.584 0.113 0.000 1.094 90 A CA -0.411 51.806 52.037 0.300 0.000 0.765 90 A CB 0.693 19.782 19.000 0.149 0.000 1.268 90 A HN 2.026 nan 8.150 nan 0.000 0.438 91 F N -1.042 118.785 119.950 -0.205 0.000 2.645 91 F HA 0.923 5.449 4.527 -0.000 0.000 0.310 91 F C -0.398 175.223 175.800 -0.298 0.000 1.102 91 F CA -0.732 56.997 58.000 -0.451 0.000 0.952 91 F CB 1.406 39.970 39.000 -0.727 0.000 1.326 91 F HN 1.078 nan 8.300 nan 0.000 0.456 92 A N 1.041 123.756 122.820 -0.175 0.000 2.604 92 A HA 0.731 5.050 4.320 -0.002 0.000 0.295 92 A C -1.584 175.897 177.584 -0.173 0.000 1.067 92 A CA -0.578 51.306 52.037 -0.255 0.000 0.683 92 A CB 1.450 20.228 19.000 -0.370 0.000 1.281 92 A HN 1.115 nan 8.150 nan 0.000 0.407 93 S N -0.371 115.233 115.700 -0.160 0.000 2.472 93 S HA 0.832 5.301 4.470 -0.002 0.000 0.303 93 S C 0.187 174.642 174.600 -0.241 0.000 1.099 93 S CA 0.375 58.491 58.200 -0.140 0.000 1.077 93 S CB 1.163 64.332 63.200 -0.051 0.000 1.031 93 S HN 2.067 nan 8.310 nan 0.000 0.487 94 G N 1.990 110.667 108.800 -0.205 0.000 2.731 94 G HA2 0.474 4.433 3.960 -0.002 0.000 0.309 94 G HA3 0.474 4.433 3.960 -0.002 0.000 0.309 94 G C -2.102 172.871 174.900 0.120 0.000 1.273 94 G CA -0.428 44.548 45.100 -0.207 0.000 0.798 94 G HN 0.582 nan 8.290 nan 0.000 0.509 95 D N -0.511 120.048 120.400 0.264 0.000 2.696 95 D HA 0.277 4.916 4.640 -0.002 0.000 0.251 95 D C 0.952 177.494 176.300 0.404 0.000 1.188 95 D CA -0.462 53.743 54.000 0.341 0.000 0.876 95 D CB 2.212 43.202 40.800 0.316 0.000 1.334 95 D HN 0.224 nan 8.370 nan 0.000 0.540 96 Q N 1.875 121.705 119.800 0.050 0.000 2.234 96 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 96 Q C 0.735 176.674 176.000 -0.101 0.000 0.980 96 Q CA 1.023 56.671 55.803 -0.259 0.000 0.869 96 Q CB 0.299 28.758 28.738 -0.466 0.000 0.912 96 Q HN 0.651 nan 8.270 nan 0.000 0.436 97 E N -0.412 119.727 120.200 -0.103 0.000 2.516 97 E HA -0.071 4.278 4.350 -0.002 0.000 0.199 97 E C -0.447 175.951 176.600 -0.337 0.000 1.069 97 E CA 0.122 56.385 56.400 -0.229 0.000 0.876 97 E CB 0.135 29.662 29.700 -0.288 0.000 0.843 97 E HN 0.286 nan 8.360 nan 0.000 0.530 98 Y N 0.035 120.311 120.300 -0.041 0.000 2.453 98 Y HA 0.084 4.632 4.550 -0.002 0.000 0.326 98 Y C 1.502 177.349 175.900 -0.087 0.000 1.186 98 Y CA -0.594 57.475 58.100 -0.052 0.000 1.200 98 Y CB 1.003 39.445 38.460 -0.030 0.000 1.247 98 Y HN -0.151 nan 8.280 nan 0.000 0.482 99 E N 0.481 120.671 120.200 -0.017 0.000 2.153 99 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 99 E C -0.613 175.770 176.600 -0.362 0.000 0.988 99 E CA 1.128 57.355 56.400 -0.289 0.000 0.811 99 E CB 0.028 29.418 29.700 -0.516 0.000 0.746 99 E HN 0.712 nan 8.360 nan 0.000 0.466 100 H N -0.976 118.166 119.070 0.119 0.000 2.887 100 H HA 0.192 4.747 4.556 -0.002 0.000 0.300 100 H C -1.455 173.934 175.328 0.102 0.000 1.038 100 H CA -0.807 55.292 56.048 0.085 0.000 1.352 100 H CB 0.611 30.387 29.762 0.024 0.000 1.473 100 H HN 0.031 nan 8.280 nan 0.000 0.503 101 F N 3.349 123.341 119.950 0.069 0.000 2.405 101 F HA 0.225 4.751 4.527 -0.003 0.000 0.358 101 F C 0.111 175.894 175.800 -0.029 0.000 1.151 101 F CA -0.691 57.314 58.000 0.007 0.000 1.161 101 F CB -0.096 38.906 39.000 0.004 0.000 1.245 101 F HN 0.805 nan 8.300 nan 0.000 0.545 102 C N 4.370 123.372 119.300 -0.495 0.000 4.424 102 C HA -0.177 4.282 4.460 -0.002 0.000 0.304 102 C C 1.989 176.801 174.990 -0.297 0.000 1.344 102 C CA 0.518 59.225 59.018 -0.518 0.000 2.033 102 C CB -2.405 24.866 27.740 -0.781 0.000 1.264 102 C HN 1.140 nan 8.230 nan 0.000 0.750 103 G N -0.112 108.567 108.800 -0.201 0.000 2.471 103 G HA2 0.154 4.113 3.960 -0.002 0.000 0.219 103 G HA3 0.154 4.113 3.960 -0.002 0.000 0.219 103 G C 1.491 176.263 174.900 -0.213 0.000 1.125 103 G CA 0.808 45.812 45.100 -0.159 0.000 0.775 103 G HN 1.173 nan 8.290 nan 0.000 0.548 104 A N 0.102 122.752 122.820 -0.284 0.000 2.121 104 A HA 0.194 4.513 4.320 -0.002 0.000 0.218 104 A C 2.459 179.845 177.584 -0.331 0.000 1.154 104 A CA 1.315 53.125 52.037 -0.378 0.000 0.679 104 A CB -0.220 18.494 19.000 -0.476 0.000 0.795 104 A HN 0.223 nan 8.150 nan 0.000 0.458 105 V N 1.225 120.988 119.914 -0.251 0.000 2.229 105 V HA -0.142 3.977 4.120 -0.002 0.000 0.243 105 V C 0.001 176.052 176.094 -0.071 0.000 1.042 105 V CA 2.355 64.559 62.300 -0.160 0.000 1.000 105 V CB -1.479 30.261 31.823 -0.139 0.000 0.637 105 V HN 0.408 nan 8.190 nan 0.000 0.446 106 P HA -0.210 nan 4.420 nan 0.000 0.216 106 P C 1.623 178.920 177.300 -0.006 0.000 1.153 106 P CA 2.402 65.495 63.100 -0.011 0.000 0.858 106 P CB -0.162 31.528 31.700 -0.016 0.000 0.789 107 A N -0.076 122.703 122.820 -0.068 0.000 1.908 107 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 107 A C 2.401 180.018 177.584 0.055 0.000 1.181 107 A CA 1.680 53.684 52.037 -0.055 0.000 0.627 107 A CB -1.602 17.256 19.000 -0.236 0.000 0.818 107 A HN 0.143 nan 8.150 nan 0.000 0.445 108 I N -0.638 119.925 120.570 -0.012 0.000 2.202 108 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 108 I C 2.520 178.804 176.117 0.278 0.000 1.091 108 I CA 1.608 63.018 61.300 0.184 0.000 1.368 108 I CB -0.466 37.602 38.000 0.113 0.000 1.058 108 I HN 0.421 nan 8.210 nan 0.000 0.410 109 E N 0.698 121.011 120.200 0.187 0.000 2.085 109 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 109 E C 2.062 178.760 176.600 0.164 0.000 0.994 109 E CA 1.415 57.926 56.400 0.185 0.000 0.801 109 E CB -0.119 29.663 29.700 0.137 0.000 0.743 109 E HN 0.529 nan 8.360 nan 0.000 0.453 110 E N 0.382 120.664 120.200 0.137 0.000 2.038 110 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 110 E C 2.207 178.888 176.600 0.135 0.000 1.000 110 E CA 0.928 57.397 56.400 0.115 0.000 0.803 110 E CB -0.026 29.729 29.700 0.091 0.000 0.750 110 E HN -0.058 nan 8.360 nan 0.000 0.448 111 R N 0.795 121.408 120.500 0.189 0.000 2.066 111 R HA -0.008 4.331 4.340 -0.002 0.000 0.232 111 R C 2.032 178.465 176.300 0.221 0.000 1.131 111 R CA 1.531 57.734 56.100 0.173 0.000 0.955 111 R CB -0.844 29.516 30.300 0.100 0.000 0.851 111 R HN 0.187 nan 8.270 nan 0.000 0.432 112 A N 0.617 123.620 122.820 0.304 0.000 1.908 112 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 112 A C 2.135 179.793 177.584 0.123 0.000 1.181 112 A CA 1.862 54.015 52.037 0.193 0.000 0.627 112 A CB -0.532 18.609 19.000 0.236 0.000 0.818 112 A HN 0.368 nan 8.150 nan 0.000 0.445 113 K N -0.258 120.218 120.400 0.127 0.000 2.057 113 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 113 K C 1.880 178.520 176.600 0.066 0.000 1.049 113 K CA 1.657 57.998 56.287 0.089 0.000 0.931 113 K CB -0.193 32.359 32.500 0.087 0.000 0.714 113 K HN 0.622 nan 8.250 nan 0.000 0.440 114 E N 0.260 120.501 120.200 0.069 0.000 2.209 114 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 114 E C 1.138 177.760 176.600 0.036 0.000 0.993 114 E CA 0.938 57.366 56.400 0.046 0.000 0.819 114 E CB 0.017 29.742 29.700 0.041 0.000 0.745 114 E HN 0.317 nan 8.360 nan 0.000 0.477 115 L N -0.448 120.800 121.223 0.042 0.000 2.728 115 L HA 0.260 4.599 4.340 -0.002 0.000 0.235 115 L C 1.148 178.029 176.870 0.018 0.000 1.197 115 L CA 0.111 54.965 54.840 0.023 0.000 0.992 115 L CB 0.302 42.370 42.059 0.014 0.000 1.263 115 L HN 0.246 nan 8.230 nan 0.000 0.484 116 G N -0.227 108.588 108.800 0.026 0.000 2.176 116 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.253 116 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.253 116 G C 0.492 175.409 174.900 0.028 0.000 0.979 116 G CA 0.051 45.164 45.100 0.023 0.000 0.641 116 G HN 0.530 nan 8.290 nan 0.000 0.530 117 A N -0.341 122.502 122.820 0.039 0.000 2.346 117 A HA 0.711 5.030 4.320 -0.002 0.000 0.252 117 A C 0.554 178.171 177.584 0.055 0.000 1.089 117 A CA 1.143 53.209 52.037 0.048 0.000 0.797 117 A CB 0.497 19.538 19.000 0.068 0.000 1.047 117 A HN 0.824 nan 8.150 nan 0.000 0.494 118 T N 2.371 116.957 114.554 0.053 0.000 2.809 118 T HA 0.384 4.733 4.350 -0.002 0.000 0.296 118 T C -0.163 174.574 174.700 0.061 0.000 1.015 118 T CA -0.284 61.846 62.100 0.050 0.000 0.954 118 T CB 0.356 69.244 68.868 0.032 0.000 0.950 118 T HN 0.377 nan 8.240 nan 0.000 0.450 119 I N 5.074 125.689 120.570 0.075 0.000 2.587 119 I HA 0.102 4.271 4.170 -0.002 0.000 0.284 119 I C 1.492 177.642 176.117 0.055 0.000 1.134 119 I CA -0.345 61.008 61.300 0.088 0.000 1.410 119 I CB -0.146 37.914 38.000 0.100 0.000 1.392 119 I HN 0.724 nan 8.210 nan 0.000 0.545 120 I N 2.703 123.295 120.570 0.036 0.000 4.070 120 I HA 0.557 4.726 4.170 -0.002 0.000 0.328 120 I C 0.678 176.776 176.117 -0.031 0.000 1.298 120 I CA -0.015 61.282 61.300 -0.005 0.000 1.173 120 I CB 0.416 38.395 38.000 -0.034 0.000 1.051 120 I HN 0.466 nan 8.210 nan 0.000 0.409 121 A N 1.117 123.928 122.820 -0.015 0.000 2.572 121 A HA 0.513 4.832 4.320 -0.002 0.000 0.295 121 A C -0.868 176.783 177.584 0.112 0.000 1.072 121 A CA -0.527 51.490 52.037 -0.032 0.000 0.691 121 A CB 1.256 20.088 19.000 -0.281 0.000 1.291 121 A HN 0.288 nan 8.150 nan 0.000 0.404 122 E N 1.022 121.306 120.200 0.139 0.000 2.392 122 E HA 0.382 4.731 4.350 -0.002 0.000 0.264 122 E C 0.741 177.541 176.600 0.333 0.000 1.024 122 E CA 0.078 56.592 56.400 0.191 0.000 0.903 122 E CB 0.691 30.476 29.700 0.141 0.000 0.963 122 E HN 0.902 nan 8.360 nan 0.000 0.432 123 G N 3.390 112.338 108.800 0.248 0.000 2.353 123 G HA2 0.131 4.090 3.960 -0.002 0.000 0.239 123 G HA3 0.131 4.090 3.960 -0.002 0.000 0.239 123 G C -0.479 174.476 174.900 0.092 0.000 1.295 123 G CA -0.453 44.768 45.100 0.202 0.000 0.884 123 G HN 0.404 nan 8.290 nan 0.000 0.537 124 L N 2.105 123.229 121.223 -0.164 0.000 2.283 124 L HA 0.426 4.765 4.340 -0.002 0.000 0.287 124 L C 0.118 176.890 176.870 -0.163 0.000 1.073 124 L CA -0.377 54.310 54.840 -0.255 0.000 0.822 124 L CB 0.144 41.756 42.059 -0.745 0.000 1.186 124 L HN 0.416 nan 8.230 nan 0.000 0.436 125 K N 8.042 128.403 120.400 -0.064 0.000 2.394 125 K HA 0.660 4.979 4.320 -0.002 0.000 0.260 125 K C -0.739 175.916 176.600 0.091 0.000 0.967 125 K CA -0.422 55.799 56.287 -0.109 0.000 0.855 125 K CB 1.550 34.011 32.500 -0.066 0.000 1.101 125 K HN 0.783 nan 8.250 nan 0.000 0.433 126 M N -0.436 119.189 119.600 0.043 0.000 2.721 126 M HA 0.479 4.958 4.480 -0.002 0.000 0.271 126 M C -1.241 175.189 176.300 0.217 0.000 1.259 126 M CA -1.049 54.379 55.300 0.214 0.000 0.835 126 M CB 1.878 34.524 32.600 0.077 0.000 1.689 126 M HN 0.231 nan 8.290 nan 0.000 0.470 127 E N 0.399 120.729 120.200 0.217 0.000 2.284 127 E HA 0.718 5.067 4.350 -0.002 0.000 0.255 127 E C 0.358 176.994 176.600 0.059 0.000 1.052 127 E CA -0.219 56.270 56.400 0.150 0.000 0.904 127 E CB 1.264 31.047 29.700 0.138 0.000 1.217 127 E HN 1.017 nan 8.360 nan 0.000 0.438 128 G N 1.246 110.067 108.800 0.036 0.000 2.622 128 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.272 128 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.272 128 G C -0.400 174.505 174.900 0.009 0.000 1.308 128 G CA 0.409 45.520 45.100 0.018 0.000 0.919 128 G HN 0.711 nan 8.290 nan 0.000 0.565 129 D N -0.869 119.534 120.400 0.004 0.000 2.466 129 D HA 0.658 5.297 4.640 -0.002 0.000 0.262 129 D C 1.559 177.850 176.300 -0.015 0.000 1.177 129 D CA 0.560 54.556 54.000 -0.006 0.000 1.035 129 D CB 0.397 41.193 40.800 -0.007 0.000 1.105 129 D HN 1.177 nan 8.370 nan 0.000 0.551 130 A N -0.169 122.632 122.820 -0.032 0.000 2.024 130 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 130 A C 2.010 179.579 177.584 -0.025 0.000 1.164 130 A CA 2.407 54.419 52.037 -0.042 0.000 0.643 130 A CB -1.133 17.829 19.000 -0.062 0.000 0.806 130 A HN 0.617 nan 8.150 nan 0.000 0.451 131 S N -0.299 115.391 115.700 -0.018 0.000 2.470 131 S HA -0.103 4.366 4.470 -0.002 0.000 0.225 131 S C 1.638 176.235 174.600 -0.005 0.000 1.006 131 S CA 1.005 59.198 58.200 -0.011 0.000 0.934 131 S CB -0.531 62.664 63.200 -0.008 0.000 0.778 131 S HN 0.559 nan 8.310 nan 0.000 0.517 132 N N 2.124 120.822 118.700 -0.003 0.000 2.309 132 N HA -0.072 4.667 4.740 -0.002 0.000 0.182 132 N C -0.267 175.245 175.510 0.003 0.000 1.018 132 N CA 1.299 54.350 53.050 0.002 0.000 0.876 132 N CB -0.095 38.396 38.487 0.007 0.000 0.972 132 N HN 0.400 nan 8.380 nan 0.000 0.434 133 D N -1.344 119.057 120.400 0.002 0.000 2.978 133 D HA 0.174 4.813 4.640 -0.002 0.000 0.268 133 D C -2.104 174.197 176.300 0.002 0.000 1.252 133 D CA -1.341 52.663 54.000 0.006 0.000 0.771 133 D CB 0.961 41.770 40.800 0.016 0.000 1.361 133 D HN 0.072 nan 8.370 nan 0.000 0.558 134 P HA -0.142 nan 4.420 nan 0.000 0.215 134 P C 1.096 178.400 177.300 0.007 0.000 1.153 134 P CA 1.021 64.120 63.100 -0.002 0.000 0.853 134 P CB 0.719 32.418 31.700 -0.002 0.000 0.788 135 E N 0.151 120.358 120.200 0.011 0.000 2.077 135 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 135 E C 2.276 178.895 176.600 0.031 0.000 0.989 135 E CA 1.275 57.687 56.400 0.019 0.000 0.800 135 E CB -0.546 29.164 29.700 0.017 0.000 0.746 135 E HN 0.195 nan 8.360 nan 0.000 0.452 136 A N 1.045 123.884 122.820 0.032 0.000 1.873 136 A HA -0.132 4.187 4.320 -0.002 0.000 0.215 136 A C 2.544 180.163 177.584 0.058 0.000 1.186 136 A CA 1.130 53.196 52.037 0.048 0.000 0.616 136 A CB -0.765 18.260 19.000 0.042 0.000 0.823 136 A HN 0.106 nan 8.150 nan 0.000 0.442 137 V N 0.073 120.002 119.914 0.025 0.000 2.231 137 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 137 V C 3.011 179.146 176.094 0.068 0.000 1.058 137 V CA 2.288 64.597 62.300 0.015 0.000 1.022 137 V CB -1.312 30.494 31.823 -0.029 0.000 0.640 137 V HN 0.616 nan 8.190 nan 0.000 0.445 138 A N -1.294 121.552 122.820 0.043 0.000 2.121 138 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 138 A C 2.477 180.092 177.584 0.051 0.000 1.154 138 A CA 1.849 53.908 52.037 0.038 0.000 0.679 138 A CB -0.503 18.509 19.000 0.020 0.000 0.795 138 A HN 0.480 nan 8.150 nan 0.000 0.458 139 S N -1.468 114.277 115.700 0.075 0.000 2.357 139 S HA -0.090 4.379 4.470 -0.002 0.000 0.221 139 S C 1.679 176.342 174.600 0.105 0.000 1.031 139 S CA 1.195 59.442 58.200 0.078 0.000 0.982 139 S CB -0.489 62.762 63.200 0.085 0.000 0.853 139 S HN 0.558 nan 8.310 nan 0.000 0.458 140 F N 2.665 122.612 119.950 -0.006 0.000 2.043 140 F HA -0.161 4.364 4.527 -0.003 0.000 0.297 140 F C 2.382 178.172 175.800 -0.016 0.000 1.118 140 F CA 1.611 59.608 58.000 -0.006 0.000 1.202 140 F CB -1.090 37.896 39.000 -0.023 0.000 0.965 140 F HN 0.266 nan 8.300 nan 0.000 0.482 141 A N -0.292 122.538 122.820 0.017 0.000 1.883 141 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 141 A C 2.298 179.825 177.584 -0.096 0.000 1.186 141 A CA 1.860 53.850 52.037 -0.077 0.000 0.624 141 A CB -1.147 17.852 19.000 -0.003 0.000 0.822 141 A HN 0.582 nan 8.150 nan 0.000 0.444 142 E N -0.208 119.965 120.200 -0.045 0.000 2.038 142 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 142 E C 1.458 178.018 176.600 -0.067 0.000 1.000 142 E CA 1.701 58.080 56.400 -0.035 0.000 0.803 142 E CB -0.269 29.425 29.700 -0.009 0.000 0.750 142 E HN 0.514 nan 8.360 nan 0.000 0.448 143 D N -0.152 120.192 120.400 -0.094 0.000 2.158 143 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 143 D C 1.957 178.156 176.300 -0.167 0.000 0.995 143 D CA 0.897 54.829 54.000 -0.114 0.000 0.846 143 D CB -0.056 40.672 40.800 -0.120 0.000 0.941 143 D HN 0.087 nan 8.370 nan 0.000 0.456 144 V N 0.271 120.026 119.914 -0.265 0.000 2.379 144 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 144 V C 2.484 178.493 176.094 -0.143 0.000 1.044 144 V CA 0.874 63.019 62.300 -0.258 0.000 1.036 144 V CB -0.288 31.315 31.823 -0.367 0.000 0.664 144 V HN 0.206 nan 8.190 nan 0.000 0.453 145 L N -0.228 120.940 121.223 -0.091 0.000 2.191 145 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 145 L C 2.429 179.303 176.870 0.006 0.000 1.103 145 L CA 1.061 55.898 54.840 -0.005 0.000 0.769 145 L CB -0.454 41.630 42.059 0.040 0.000 0.908 145 L HN 0.241 nan 8.230 nan 0.000 0.438 146 K N -0.231 120.155 120.400 -0.024 0.000 2.365 146 K HA -0.055 4.264 4.320 -0.002 0.000 0.199 146 K C 1.607 178.197 176.600 -0.016 0.000 1.045 146 K CA 0.766 57.046 56.287 -0.013 0.000 0.962 146 K CB -0.035 32.454 32.500 -0.018 0.000 0.759 146 K HN 0.370 nan 8.250 nan 0.000 0.469 147 Q N -0.071 119.707 119.800 -0.037 0.000 2.247 147 Q HA 0.256 4.595 4.340 -0.002 0.000 0.211 147 Q C 0.858 176.834 176.000 -0.039 0.000 0.861 147 Q CA 0.042 55.823 55.803 -0.035 0.000 0.949 147 Q CB 0.560 29.270 28.738 -0.047 0.000 1.115 147 Q HN 0.224 nan 8.270 nan 0.000 0.507 148 L N 0.000 121.196 121.223 -0.046 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 148 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 148 L CB 0.000 41.900 42.059 -0.266 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502