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 1kz9_1_A DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.349 176.300 0.081 0.000 2.045 12 D CA 0.000 54.028 54.000 0.046 0.000 0.868 12 D CB 0.000 40.824 40.800 0.040 0.000 0.688 13 L N 2.136 123.453 121.223 0.157 0.000 2.349 13 L HA 0.371 4.712 4.340 0.000 0.000 0.275 13 L C 0.296 177.301 176.870 0.224 0.000 1.115 13 L CA -0.056 54.877 54.840 0.155 0.000 0.820 13 L CB 0.916 43.043 42.059 0.114 0.000 1.135 13 L HN -0.238 nan 8.230 nan 0.000 0.445 14 K N 2.290 122.766 120.400 0.126 0.000 2.270 14 K HA 0.584 4.904 4.320 0.000 0.000 0.255 14 K C -0.048 176.602 176.600 0.082 0.000 0.936 14 K CA -0.500 55.856 56.287 0.115 0.000 0.809 14 K CB 2.078 34.618 32.500 0.067 0.000 1.131 14 K HN 0.733 nan 8.250 nan 0.000 0.427 15 G N 3.462 112.313 108.800 0.085 0.000 4.332 15 G HA2 0.211 4.171 3.960 0.000 0.000 0.321 15 G HA3 0.211 4.171 3.960 0.000 0.000 0.321 15 G C -1.677 173.254 174.900 0.052 0.000 1.439 15 G CA -0.902 44.230 45.100 0.053 0.000 0.900 15 G HN 0.237 nan 8.290 nan 0.000 0.515 16 P HA -0.031 nan 4.420 nan 0.000 0.225 16 P C 0.743 178.062 177.300 0.032 0.000 1.156 16 P CA 0.875 63.998 63.100 0.038 0.000 0.787 16 P CB 0.766 32.485 31.700 0.032 0.000 0.802 17 E N -0.631 119.585 120.200 0.028 0.000 2.474 17 E HA 0.165 4.515 4.350 0.000 0.000 0.195 17 E C 0.501 177.116 176.600 0.025 0.000 1.039 17 E CA -0.304 56.109 56.400 0.022 0.000 0.881 17 E CB 0.060 29.769 29.700 0.015 0.000 0.970 17 E HN 0.316 nan 8.360 nan 0.000 0.486 18 L N 1.564 122.807 121.223 0.033 0.000 2.397 18 L HA 0.250 4.590 4.340 0.000 0.000 0.271 18 L C 0.223 177.127 176.870 0.057 0.000 1.148 18 L CA 0.015 54.880 54.840 0.040 0.000 0.825 18 L CB 0.614 42.696 42.059 0.038 0.000 1.117 18 L HN -0.145 nan 8.230 nan 0.000 0.456 19 R N 3.931 124.476 120.500 0.075 0.000 2.310 19 R HA 0.571 4.912 4.340 0.000 0.000 0.324 19 R C -0.959 175.463 176.300 0.204 0.000 0.955 19 R CA -0.522 55.652 56.100 0.124 0.000 0.830 19 R CB 1.466 31.814 30.300 0.079 0.000 1.154 19 R HN 0.370 nan 8.270 nan 0.000 0.458 20 I N 3.817 124.493 120.570 0.177 0.000 2.562 20 I HA 0.374 4.544 4.170 0.000 0.000 0.301 20 I C -0.584 175.546 176.117 0.022 0.000 1.003 20 I CA -1.148 60.217 61.300 0.108 0.000 1.127 20 I CB 1.619 39.651 38.000 0.054 0.000 1.304 20 I HN 0.411 nan 8.210 nan 0.000 0.446 21 L N 6.919 128.017 121.223 -0.208 0.000 2.341 21 L HA 0.627 4.967 4.340 0.000 0.000 0.278 21 L C -1.000 175.725 176.870 -0.243 0.000 1.005 21 L CA -0.122 54.432 54.840 -0.475 0.000 0.818 21 L CB 1.268 42.610 42.059 -1.195 0.000 1.259 21 L HN 0.392 nan 8.230 nan 0.000 0.418 22 I N 5.823 126.300 120.570 -0.155 0.000 2.418 22 I HA 0.478 4.648 4.170 0.000 0.000 0.287 22 I C -1.004 175.070 176.117 -0.072 0.000 1.008 22 I CA -0.841 60.420 61.300 -0.065 0.000 1.104 22 I CB 1.982 39.999 38.000 0.028 0.000 1.264 22 I HN 0.293 nan 8.210 nan 0.000 0.438 23 V N 5.836 125.701 119.914 -0.083 0.000 2.444 23 V HA 0.408 4.529 4.120 0.000 0.000 0.294 23 V C -0.732 175.330 176.094 -0.054 0.000 1.022 23 V CA -0.642 61.587 62.300 -0.119 0.000 0.850 23 V CB 1.412 33.156 31.823 -0.132 0.000 0.992 23 V HN 0.846 nan 8.190 nan 0.000 0.426 24 H N 2.575 121.626 119.070 -0.031 0.000 2.747 24 H HA 0.914 5.470 4.556 0.000 0.000 0.371 24 H C -0.213 175.124 175.328 0.015 0.000 1.161 24 H CA -0.354 55.686 56.048 -0.013 0.000 1.167 24 H CB 1.596 31.362 29.762 0.007 0.000 1.732 24 H HN 0.762 nan 8.280 nan 0.000 0.544 25 A N 1.823 124.766 122.820 0.205 0.000 2.272 25 A HA 0.391 4.711 4.320 0.000 0.000 0.275 25 A C 0.872 178.647 177.584 0.319 0.000 1.096 25 A CA -0.726 51.425 52.037 0.191 0.000 0.822 25 A CB 0.477 19.589 19.000 0.187 0.000 1.088 25 A HN 0.907 nan 8.150 nan 0.000 0.495 26 R N -1.027 119.624 120.500 0.251 0.000 2.335 26 R HA 0.028 4.369 4.340 0.000 0.000 0.210 26 R C -0.449 175.959 176.300 0.180 0.000 0.892 26 R CA -0.271 55.961 56.100 0.220 0.000 1.048 26 R CB 0.215 30.615 30.300 0.166 0.000 1.067 26 R HN 0.766 nan 8.270 nan 0.000 0.524 27 W N 2.611 123.962 121.300 0.086 0.000 2.251 27 W HA -0.023 4.637 4.660 0.000 0.000 0.327 27 W C 0.225 176.782 176.519 0.063 0.000 1.361 27 W CA 0.893 58.281 57.345 0.072 0.000 1.234 27 W CB 0.064 29.573 29.460 0.081 0.000 1.212 27 W HN 0.236 nan 8.180 nan 0.000 0.557 28 N N 4.644 122.862 118.700 -0.804 0.000 2.753 28 N HA -0.253 4.487 4.740 0.000 0.000 0.252 28 N C 0.635 175.992 175.510 -0.255 0.000 1.071 28 N CA 0.266 52.906 53.050 -0.684 0.000 0.690 28 N CB -0.798 37.289 38.487 -0.666 0.000 0.906 28 N HN 0.660 nan 8.380 nan 0.000 0.552 29 L N 0.149 121.253 121.223 -0.199 0.000 2.265 29 L HA -0.197 4.144 4.340 0.000 0.000 0.215 29 L C 2.497 179.302 176.870 -0.109 0.000 1.117 29 L CA 1.347 56.119 54.840 -0.114 0.000 0.782 29 L CB -0.320 41.688 42.059 -0.086 0.000 0.914 29 L HN 0.569 nan 8.230 nan 0.000 0.441 30 Q N 0.282 120.005 119.800 -0.128 0.000 2.181 30 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 30 Q C 2.096 178.051 176.000 -0.074 0.000 0.980 30 Q CA 1.884 57.629 55.803 -0.096 0.000 0.862 30 Q CB 0.070 28.746 28.738 -0.102 0.000 0.905 30 Q HN 0.553 nan 8.270 nan 0.000 0.429 31 A N -0.072 122.706 122.820 -0.071 0.000 1.973 31 A HA 0.044 4.364 4.320 0.000 0.000 0.210 31 A C 1.830 179.399 177.584 -0.026 0.000 1.200 31 A CA 0.107 52.123 52.037 -0.036 0.000 0.707 31 A CB -0.051 18.945 19.000 -0.007 0.000 0.862 31 A HN 0.346 nan 8.150 nan 0.000 0.461 32 I N 0.846 121.395 120.570 -0.035 0.000 2.127 32 I HA -0.245 3.925 4.170 0.000 0.000 0.241 32 I C 2.308 178.365 176.117 -0.101 0.000 1.075 32 I CA 1.679 62.949 61.300 -0.049 0.000 1.334 32 I CB -1.637 36.315 38.000 -0.081 0.000 1.040 32 I HN 0.458 nan 8.210 nan 0.000 0.405 33 E N 0.593 120.722 120.200 -0.118 0.000 2.048 33 E HA -0.237 4.114 4.350 0.000 0.000 0.202 33 E C -0.257 176.296 176.600 -0.080 0.000 1.021 33 E CA 1.894 58.225 56.400 -0.114 0.000 0.825 33 E CB -1.290 28.357 29.700 -0.089 0.000 0.756 33 E HN 0.394 nan 8.360 nan 0.000 0.454 34 P HA -0.197 nan 4.420 nan 0.000 0.216 34 P C 1.333 178.593 177.300 -0.067 0.000 1.154 34 P CA 1.280 64.341 63.100 -0.066 0.000 0.865 34 P CB -0.039 31.620 31.700 -0.068 0.000 0.789 35 L N -1.409 119.787 121.223 -0.044 0.000 2.027 35 L HA -0.141 4.199 4.340 0.000 0.000 0.206 35 L C 2.395 179.290 176.870 0.041 0.000 1.074 35 L CA 1.374 56.212 54.840 -0.003 0.000 0.745 35 L CB -1.197 40.943 42.059 0.135 0.000 0.898 35 L HN -0.132 nan 8.230 nan 0.000 0.433 36 V N 0.090 120.012 119.914 0.014 0.000 2.343 36 V HA -0.307 3.813 4.120 0.000 0.000 0.247 36 V C 2.559 178.658 176.094 0.009 0.000 1.051 36 V CA 1.901 64.210 62.300 0.015 0.000 1.036 36 V CB -0.572 31.201 31.823 -0.084 0.000 0.654 36 V HN 0.436 nan 8.190 nan 0.000 0.451 37 K N 0.339 120.725 120.400 -0.022 0.000 2.026 37 K HA -0.144 4.177 4.320 0.000 0.000 0.208 37 K C 2.195 178.784 176.600 -0.019 0.000 1.048 37 K CA 1.678 57.952 56.287 -0.021 0.000 0.929 37 K CB -0.641 31.838 32.500 -0.035 0.000 0.713 37 K HN 0.476 nan 8.250 nan 0.000 0.439 38 G N 0.303 109.078 108.800 -0.042 0.000 2.422 38 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 38 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 38 G C 1.553 176.437 174.900 -0.027 0.000 1.146 38 G CA 0.938 46.000 45.100 -0.063 0.000 0.769 38 G HN 0.450 nan 8.290 nan 0.000 0.547 39 A N 0.105 122.935 122.820 0.016 0.000 1.877 39 A HA 0.074 4.394 4.320 0.000 0.000 0.216 39 A C 2.625 180.250 177.584 0.069 0.000 1.186 39 A CA 1.900 53.983 52.037 0.077 0.000 0.620 39 A CB -0.677 18.418 19.000 0.158 0.000 0.822 39 A HN 0.251 nan 8.150 nan 0.000 0.443 40 V N -0.066 119.880 119.914 0.053 0.000 2.270 40 V HA -0.266 3.854 4.120 0.000 0.000 0.245 40 V C 2.438 178.558 176.094 0.043 0.000 1.043 40 V CA 2.291 64.621 62.300 0.050 0.000 1.014 40 V CB -0.929 30.917 31.823 0.039 0.000 0.645 40 V HN 0.631 nan 8.190 nan 0.000 0.447 41 E N -0.077 120.137 120.200 0.024 0.000 2.070 41 E HA -0.236 4.114 4.350 0.000 0.000 0.197 41 E C 2.289 178.903 176.600 0.023 0.000 1.004 41 E CA 1.993 58.402 56.400 0.014 0.000 0.805 41 E CB -0.313 29.384 29.700 -0.005 0.000 0.744 41 E HN 0.583 nan 8.360 nan 0.000 0.451 42 T N 0.892 115.465 114.554 0.033 0.000 2.759 42 T HA -0.180 4.170 4.350 0.000 0.000 0.269 42 T C 1.847 176.629 174.700 0.136 0.000 1.042 42 T CA 1.273 63.407 62.100 0.056 0.000 1.140 42 T CB -0.107 68.803 68.868 0.071 0.000 0.864 42 T HN 0.160 nan 8.240 nan 0.000 0.455 43 M N 0.009 119.707 119.600 0.162 0.000 2.132 43 M HA 0.040 4.520 4.480 0.000 0.000 0.263 43 M C 2.216 178.603 176.300 0.146 0.000 1.065 43 M CA 1.523 56.955 55.300 0.219 0.000 1.122 43 M CB -0.463 32.215 32.600 0.131 0.000 1.365 43 M HN 0.225 nan 8.290 nan 0.000 0.411 44 I N 0.048 120.665 120.570 0.079 0.000 2.133 44 I HA -0.244 3.926 4.170 0.000 0.000 0.238 44 I C 2.050 178.179 176.117 0.021 0.000 1.074 44 I CA 1.510 62.839 61.300 0.049 0.000 1.342 44 I CB -0.495 37.525 38.000 0.034 0.000 1.053 44 I HN 0.309 nan 8.210 nan 0.000 0.404 45 E N 0.383 120.583 120.200 0.001 0.000 2.274 45 E HA -0.195 4.155 4.350 0.000 0.000 0.194 45 E C 1.891 178.449 176.600 -0.070 0.000 0.996 45 E CA 0.833 57.217 56.400 -0.026 0.000 0.840 45 E CB 0.126 29.811 29.700 -0.027 0.000 0.772 45 E HN 0.347 nan 8.360 nan 0.000 0.491 46 K N -0.680 119.647 120.400 -0.123 0.000 2.425 46 K HA 0.064 4.384 4.320 0.000 0.000 0.201 46 K C 0.805 177.109 176.600 -0.493 0.000 1.128 46 K CA 0.140 56.245 56.287 -0.303 0.000 1.000 46 K CB 0.733 33.004 32.500 -0.382 0.000 0.961 46 K HN 0.081 nan 8.250 nan 0.000 0.555 47 H N 0.200 119.278 119.070 0.013 0.000 2.916 47 H HA 0.126 4.683 4.556 0.000 0.000 0.262 47 H C -0.716 174.622 175.328 0.017 0.000 1.178 47 H CA -0.034 56.024 56.048 0.017 0.000 1.090 47 H CB 0.873 30.649 29.762 0.022 0.000 1.657 47 H HN 0.175 nan 8.280 nan 0.000 0.601 48 D N 0.742 121.187 120.400 0.074 0.000 2.811 48 D HA -0.141 4.499 4.640 0.000 0.000 0.231 48 D C 0.093 176.433 176.300 0.067 0.000 1.157 48 D CA 0.404 54.437 54.000 0.055 0.000 0.716 48 D CB -1.717 39.109 40.800 0.043 0.000 1.077 48 D HN 0.126 nan 8.370 nan 0.000 0.428 49 V N 0.273 120.238 119.914 0.085 0.000 2.583 49 V HA 0.074 4.194 4.120 0.000 0.000 0.287 49 V C 1.131 177.258 176.094 0.055 0.000 1.051 49 V CA -0.241 62.102 62.300 0.073 0.000 1.010 49 V CB 1.413 33.286 31.823 0.083 0.000 0.988 49 V HN -0.030 nan 8.190 nan 0.000 0.478 50 K N 3.853 124.281 120.400 0.047 0.000 2.276 50 K HA 0.281 4.601 4.320 0.000 0.000 0.283 50 K C 0.998 177.623 176.600 0.042 0.000 1.044 50 K CA -0.382 55.929 56.287 0.039 0.000 0.944 50 K CB 1.133 33.653 32.500 0.033 0.000 1.012 50 K HN 0.552 nan 8.250 nan 0.000 0.472 51 L N 2.658 123.903 121.223 0.037 0.000 2.043 51 L HA -0.285 4.055 4.340 0.000 0.000 0.212 51 L C 1.389 178.283 176.870 0.041 0.000 1.075 51 L CA 1.792 56.655 54.840 0.038 0.000 0.752 51 L CB -0.034 42.043 42.059 0.030 0.000 0.891 51 L HN 0.687 nan 8.230 nan 0.000 0.432 52 E N -0.279 119.943 120.200 0.036 0.000 2.204 52 E HA -0.170 4.180 4.350 0.000 0.000 0.195 52 E C 1.355 177.984 176.600 0.048 0.000 0.990 52 E CA 0.849 57.271 56.400 0.037 0.000 0.821 52 E CB -0.237 29.480 29.700 0.029 0.000 0.750 52 E HN 0.439 nan 8.360 nan 0.000 0.477 53 N N 0.254 118.986 118.700 0.052 0.000 2.370 53 N HA 0.095 4.835 4.740 0.000 0.000 0.198 53 N C -0.449 175.117 175.510 0.094 0.000 1.156 53 N CA 0.303 53.393 53.050 0.067 0.000 0.839 53 N CB 0.499 39.020 38.487 0.056 0.000 0.989 53 N HN 0.206 nan 8.380 nan 0.000 0.468 54 I N 1.092 121.711 120.570 0.083 0.000 2.354 54 I HA 0.154 4.325 4.170 0.000 0.000 0.286 54 I C -0.690 175.476 176.117 0.081 0.000 1.007 54 I CA -0.743 60.606 61.300 0.082 0.000 1.167 54 I CB 1.253 39.290 38.000 0.062 0.000 1.320 54 I HN -0.329 nan 8.210 nan 0.000 0.458 55 D N 7.539 127.994 120.400 0.092 0.000 2.249 55 D HA 0.483 5.123 4.640 0.000 0.000 0.246 55 D C -0.247 176.058 176.300 0.009 0.000 1.114 55 D CA 0.116 54.159 54.000 0.073 0.000 0.854 55 D CB 1.674 42.557 40.800 0.138 0.000 1.132 55 D HN 0.285 nan 8.370 nan 0.000 0.461 56 I N 2.528 123.115 120.570 0.027 0.000 2.382 56 I HA 0.248 4.418 4.170 0.000 0.000 0.285 56 I C 0.277 176.394 176.117 0.000 0.000 1.007 56 I CA -0.529 60.791 61.300 0.034 0.000 1.142 56 I CB 1.166 39.219 38.000 0.089 0.000 1.289 56 I HN 0.095 nan 8.210 nan 0.000 0.453 57 E N 4.109 124.265 120.200 -0.073 0.000 2.299 57 E HA 0.646 4.997 4.350 0.000 0.000 0.265 57 E C -0.890 175.515 176.600 -0.326 0.000 0.911 57 E CA -0.701 55.618 56.400 -0.134 0.000 0.789 57 E CB 2.725 32.363 29.700 -0.104 0.000 1.246 57 E HN 0.635 nan 8.360 nan 0.000 0.427 58 S N -0.403 115.105 115.700 -0.321 0.000 2.667 58 S HA 0.805 5.275 4.470 0.000 0.000 0.292 58 S C -0.631 173.852 174.600 -0.194 0.000 1.126 58 S CA -0.695 57.226 58.200 -0.464 0.000 0.881 58 S CB 1.561 64.451 63.200 -0.516 0.000 1.132 58 S HN 0.425 nan 8.310 nan 0.000 0.492 59 V N -2.840 116.995 119.914 -0.132 0.000 3.114 59 V HA 0.632 4.752 4.120 0.000 0.000 0.308 59 V C -2.647 173.468 176.094 0.035 0.000 1.168 59 V CA -2.216 60.065 62.300 -0.031 0.000 1.015 59 V CB 0.760 32.569 31.823 -0.024 0.000 1.050 59 V HN 0.618 nan 8.190 nan 0.000 0.433 60 P HA 0.077 nan 4.420 nan 0.000 0.213 60 P C 0.656 178.049 177.300 0.155 0.000 1.176 60 P CA 2.420 65.585 63.100 0.109 0.000 0.919 60 P CB -0.008 31.754 31.700 0.104 0.000 0.791 61 G N -3.148 105.742 108.800 0.151 0.000 2.949 61 G HA2 0.336 4.297 3.960 0.000 0.000 0.285 61 G HA3 0.336 4.297 3.960 0.000 0.000 0.285 61 G C 0.576 175.563 174.900 0.144 0.000 1.395 61 G CA -0.092 45.111 45.100 0.172 0.000 0.901 61 G HN -0.128 nan 8.290 nan 0.000 0.519 62 S N -0.628 115.152 115.700 0.133 0.000 2.419 62 S HA -0.106 4.364 4.470 0.000 0.000 0.233 62 S C 1.547 176.207 174.600 0.099 0.000 1.016 62 S CA 1.072 59.324 58.200 0.086 0.000 0.974 62 S CB -0.238 62.996 63.200 0.056 0.000 0.786 62 S HN 0.586 nan 8.310 nan 0.000 0.492 63 W N 2.516 123.804 121.300 -0.020 0.000 2.388 63 W HA -0.102 4.558 4.660 0.000 0.000 0.294 63 W C 0.845 177.358 176.519 -0.009 0.000 1.212 63 W CA 1.252 58.586 57.345 -0.020 0.000 1.271 63 W CB -0.138 29.314 29.460 -0.012 0.000 1.126 63 W HN 0.285 nan 8.180 nan 0.000 0.535 64 E N 0.672 120.926 120.200 0.089 0.000 2.511 64 E HA -0.112 4.238 4.350 0.000 0.000 0.196 64 E C 1.798 178.347 176.600 -0.084 0.000 1.066 64 E CA 0.226 56.619 56.400 -0.011 0.000 0.871 64 E CB -0.520 29.228 29.700 0.081 0.000 0.863 64 E HN 0.074 nan 8.360 nan 0.000 0.520 65 L N 0.872 122.041 121.223 -0.090 0.000 1.989 65 L HA -0.118 4.222 4.340 0.000 0.000 0.211 65 L C -0.827 175.965 176.870 -0.130 0.000 1.071 65 L CA 2.004 56.785 54.840 -0.097 0.000 0.749 65 L CB -1.198 40.811 42.059 -0.084 0.000 0.890 65 L HN 0.123 nan 8.230 nan 0.000 0.431 66 P HA -0.171 nan 4.420 nan 0.000 0.216 66 P C 1.519 178.733 177.300 -0.143 0.000 1.153 66 P CA 1.332 64.330 63.100 -0.170 0.000 0.848 66 P CB -0.044 31.518 31.700 -0.230 0.000 0.787 67 Q N -1.115 118.589 119.800 -0.159 0.000 2.172 67 Q HA -0.027 4.314 4.340 0.000 0.000 0.200 67 Q C 2.354 178.311 176.000 -0.071 0.000 0.964 67 Q CA 1.486 57.226 55.803 -0.105 0.000 0.855 67 Q CB -0.908 27.772 28.738 -0.096 0.000 0.918 67 Q HN 0.280 nan 8.270 nan 0.000 0.444 68 G N 1.390 110.144 108.800 -0.076 0.000 2.418 68 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 68 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 68 G C 1.463 176.322 174.900 -0.068 0.000 1.158 68 G CA 0.427 45.488 45.100 -0.064 0.000 0.771 68 G HN 0.200 nan 8.290 nan 0.000 0.545 69 I N -0.127 120.394 120.570 -0.082 0.000 2.286 69 I HA -0.073 4.097 4.170 0.000 0.000 0.245 69 I C 2.817 178.903 176.117 -0.051 0.000 1.104 69 I CA 0.837 62.087 61.300 -0.083 0.000 1.397 69 I CB -0.237 37.707 38.000 -0.093 0.000 1.072 69 I HN 0.102 nan 8.210 nan 0.000 0.417 70 R N 1.434 121.905 120.500 -0.050 0.000 2.081 70 R HA -0.177 4.163 4.340 0.000 0.000 0.235 70 R C 2.356 178.650 176.300 -0.009 0.000 1.131 70 R CA 1.673 57.755 56.100 -0.031 0.000 0.960 70 R CB -0.221 30.053 30.300 -0.042 0.000 0.856 70 R HN 0.341 nan 8.270 nan 0.000 0.436 71 A N 0.139 122.951 122.820 -0.013 0.000 1.902 71 A HA -0.121 4.199 4.320 0.000 0.000 0.217 71 A C 2.232 179.832 177.584 0.026 0.000 1.181 71 A CA 1.876 53.914 52.037 0.003 0.000 0.623 71 A CB -0.489 18.509 19.000 -0.004 0.000 0.818 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 S N 0.032 115.748 115.700 0.028 0.000 2.355 72 S HA -0.112 4.358 4.470 0.000 0.000 0.222 72 S C 1.736 176.450 174.600 0.190 0.000 1.031 72 S CA 1.350 59.602 58.200 0.087 0.000 0.993 72 S CB -0.597 62.612 63.200 0.015 0.000 0.859 72 S HN 0.767 nan 8.310 nan 0.000 0.453 73 I N -0.581 120.075 120.570 0.145 0.000 3.456 73 I HA 0.207 4.377 4.170 0.000 0.000 0.291 73 I C 1.557 177.737 176.117 0.104 0.000 1.307 73 I CA 0.496 61.918 61.300 0.202 0.000 1.333 73 I CB -0.302 37.781 38.000 0.138 0.000 1.032 73 I HN 0.163 nan 8.210 nan 0.000 0.506 74 A N 1.316 124.179 122.820 0.070 0.000 2.085 74 A HA 0.218 4.538 4.320 0.000 0.000 0.208 74 A C 2.404 180.001 177.584 0.023 0.000 1.191 74 A CA 0.016 52.073 52.037 0.033 0.000 0.799 74 A CB -0.060 18.952 19.000 0.020 0.000 0.877 74 A HN 0.369 nan 8.150 nan 0.000 0.473 75 R N -0.201 120.322 120.500 0.037 0.000 2.075 75 R HA 0.120 4.461 4.340 0.000 0.000 0.220 75 R C -0.051 176.238 176.300 -0.019 0.000 1.118 75 R CA 0.740 56.850 56.100 0.017 0.000 0.986 75 R CB -0.020 30.299 30.300 0.033 0.000 0.884 75 R HN 0.434 nan 8.270 nan 0.000 0.439 76 N N -0.293 118.387 118.700 -0.033 0.000 2.619 76 N HA 0.241 4.981 4.740 0.000 0.000 0.294 76 N C -0.904 174.407 175.510 -0.331 0.000 1.279 76 N CA -0.277 52.637 53.050 -0.225 0.000 0.867 76 N CB 1.698 39.951 38.487 -0.391 0.000 1.329 76 N HN -0.202 nan 8.380 nan 0.000 0.557 77 T N 1.113 115.369 114.554 -0.497 0.000 2.786 77 T HA 0.525 4.875 4.350 0.000 0.000 0.283 77 T C -1.043 173.351 174.700 -0.510 0.000 0.992 77 T CA -0.279 61.614 62.100 -0.345 0.000 0.954 77 T CB 0.111 68.871 68.868 -0.180 0.000 0.934 77 T HN 0.232 nan 8.240 nan 0.000 0.440 78 Y N 0.512 120.809 120.300 -0.006 0.000 2.562 78 Y HA 0.398 4.948 4.550 0.000 0.000 0.343 78 Y C 1.162 177.059 175.900 -0.006 0.000 1.025 78 Y CA -1.232 56.865 58.100 -0.005 0.000 1.082 78 Y CB 1.412 39.869 38.460 -0.006 0.000 1.264 78 Y HN 0.558 nan 8.280 nan 0.000 0.478 79 D N 0.622 121.120 120.400 0.163 0.000 2.327 79 D HA 0.323 4.963 4.640 0.000 0.000 0.205 79 D C -0.002 176.340 176.300 0.069 0.000 0.989 79 D CA 0.705 54.755 54.000 0.084 0.000 0.873 79 D CB 0.731 41.564 40.800 0.056 0.000 0.955 79 D HN 0.472 nan 8.370 nan 0.000 0.515 80 A N 0.290 123.158 122.820 0.081 0.000 2.605 80 A HA 0.545 4.865 4.320 0.000 0.000 0.294 80 A C -1.366 176.216 177.584 -0.004 0.000 1.062 80 A CA -0.546 51.510 52.037 0.031 0.000 0.682 80 A CB 1.620 20.630 19.000 0.017 0.000 1.278 80 A HN -0.090 nan 8.150 nan 0.000 0.410 81 V N 1.142 121.033 119.914 -0.040 0.000 2.962 81 V HA 0.642 4.762 4.120 0.000 0.000 0.313 81 V C -0.776 175.270 176.094 -0.081 0.000 1.099 81 V CA -0.404 61.837 62.300 -0.097 0.000 0.971 81 V CB 2.015 33.767 31.823 -0.118 0.000 1.028 81 V HN 0.741 nan 8.190 nan 0.000 0.430 82 I N 2.095 122.607 120.570 -0.096 0.000 2.466 82 I HA 0.588 4.758 4.170 0.000 0.000 0.289 82 I C 0.420 176.451 176.117 -0.142 0.000 1.026 82 I CA -0.473 60.762 61.300 -0.108 0.000 1.078 82 I CB 2.060 40.033 38.000 -0.045 0.000 1.249 82 I HN 0.750 nan 8.210 nan 0.000 0.429 83 G N 7.459 116.135 108.800 -0.207 0.000 2.347 83 G HA2 0.704 4.664 3.960 0.000 0.000 0.314 83 G HA3 0.704 4.664 3.960 0.000 0.000 0.314 83 G C -0.634 174.084 174.900 -0.303 0.000 1.126 83 G CA -0.313 44.666 45.100 -0.203 0.000 0.929 83 G HN 0.490 nan 8.290 nan 0.000 0.441 84 I N 2.279 122.746 120.570 -0.171 0.000 2.406 84 I HA 0.681 4.851 4.170 0.000 0.000 0.290 84 I C 0.539 176.630 176.117 -0.042 0.000 0.999 84 I CA -0.571 60.634 61.300 -0.157 0.000 1.124 84 I CB 2.222 40.229 38.000 0.012 0.000 1.289 84 I HN 0.595 nan 8.210 nan 0.000 0.441 85 G N 4.509 113.263 108.800 -0.076 0.000 2.660 85 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 85 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 85 G C -1.883 173.053 174.900 0.061 0.000 1.432 85 G CA -0.445 44.672 45.100 0.028 0.000 0.807 85 G HN 0.275 nan 8.290 nan 0.000 0.485 86 V N 0.758 120.776 119.914 0.173 0.000 2.524 86 V HA 0.504 4.625 4.120 0.000 0.000 0.297 86 V C -0.512 175.767 176.094 0.309 0.000 1.035 86 V CA -0.464 61.975 62.300 0.232 0.000 0.867 86 V CB 1.352 33.335 31.823 0.267 0.000 1.004 86 V HN 0.610 nan 8.190 nan 0.000 0.426 87 L N 6.057 127.423 121.223 0.239 0.000 2.313 87 L HA 0.662 5.002 4.340 0.000 0.000 0.283 87 L C -0.706 176.402 176.870 0.397 0.000 1.013 87 L CA -0.350 54.637 54.840 0.245 0.000 0.816 87 L CB 1.926 44.069 42.059 0.140 0.000 1.236 87 L HN 0.477 nan 8.230 nan 0.000 0.419 88 I N 2.776 123.528 120.570 0.302 0.000 2.465 88 I HA 0.289 4.459 4.170 0.000 0.000 0.291 88 I C -0.133 175.948 176.117 -0.062 0.000 1.014 88 I CA -1.113 60.273 61.300 0.142 0.000 1.093 88 I CB 2.039 40.174 38.000 0.225 0.000 1.267 88 I HN 0.433 nan 8.210 nan 0.000 0.431 89 K N 4.286 124.314 120.400 -0.621 0.000 2.472 89 K HA 0.238 4.558 4.320 0.000 0.000 0.280 89 K C 0.134 176.617 176.600 -0.194 0.000 1.028 89 K CA 0.338 56.202 56.287 -0.705 0.000 1.045 89 K CB 0.453 32.445 32.500 -0.846 0.000 0.902 89 K HN 0.740 nan 8.250 nan 0.000 0.478 90 G N 1.579 110.355 108.800 -0.039 0.000 2.849 90 G HA2 0.147 4.107 3.960 0.000 0.000 0.174 90 G HA3 0.147 4.107 3.960 0.000 0.000 0.174 90 G C 0.028 174.930 174.900 0.003 0.000 1.370 90 G CA -0.317 44.788 45.100 0.009 0.000 1.040 90 G HN 0.583 nan 8.290 nan 0.000 0.582 91 S N -0.776 114.935 115.700 0.019 0.000 2.503 91 S HA 0.141 4.611 4.470 0.000 0.000 0.215 91 S C 1.307 175.926 174.600 0.031 0.000 1.003 91 S CA 0.761 58.970 58.200 0.015 0.000 0.910 91 S CB 0.029 63.235 63.200 0.011 0.000 0.790 91 S HN 0.928 nan 8.310 nan 0.000 0.514 92 T N -0.722 113.865 114.554 0.056 0.000 2.876 92 T HA 0.429 4.779 4.350 0.000 0.000 0.277 92 T C 0.770 175.543 174.700 0.122 0.000 0.997 92 T CA -0.729 61.420 62.100 0.082 0.000 0.966 92 T CB 0.467 69.385 68.868 0.082 0.000 1.312 92 T HN -0.161 nan 8.240 nan 0.000 0.598 93 M N 0.315 120.006 119.600 0.153 0.000 2.563 93 M HA 0.128 4.608 4.480 0.000 0.000 0.231 93 M C 1.521 177.930 176.300 0.182 0.000 1.136 93 M CA 0.425 55.812 55.300 0.145 0.000 1.026 93 M CB -2.006 30.738 32.600 0.242 0.000 1.597 93 M HN 0.893 nan 8.290 nan 0.000 0.495 94 H N 0.887 120.026 119.070 0.115 0.000 2.251 94 H HA -0.259 4.297 4.556 0.000 0.000 0.294 94 H C 1.754 177.124 175.328 0.069 0.000 1.078 94 H CA 2.779 58.882 56.048 0.090 0.000 1.246 94 H CB -0.452 29.330 29.762 0.033 0.000 1.358 94 H HN 0.310 nan 8.280 nan 0.000 0.488 95 F N 1.442 121.354 119.950 -0.063 0.000 2.063 95 F HA -0.293 4.234 4.527 0.000 0.000 0.298 95 F C 2.223 177.921 175.800 -0.171 0.000 1.105 95 F CA 2.347 60.268 58.000 -0.132 0.000 1.215 95 F CB -0.473 38.495 39.000 -0.053 0.000 0.972 95 F HN 0.289 nan 8.300 nan 0.000 0.483 96 E N -0.541 119.555 120.200 -0.172 0.000 2.038 96 E HA -0.236 4.114 4.350 0.000 0.000 0.195 96 E C 2.036 178.330 176.600 -0.509 0.000 1.000 96 E CA 2.241 58.392 56.400 -0.416 0.000 0.803 96 E CB -0.707 28.733 29.700 -0.434 0.000 0.750 96 E HN 0.585 nan 8.360 nan 0.000 0.448 97 Y N 0.016 120.237 120.300 -0.133 0.000 2.293 97 Y HA -0.050 4.501 4.550 0.000 0.000 0.291 97 Y C 2.094 177.920 175.900 -0.123 0.000 1.137 97 Y CA 0.582 58.615 58.100 -0.111 0.000 1.202 97 Y CB -0.243 38.172 38.460 -0.075 0.000 0.990 97 Y HN 0.071 nan 8.280 nan 0.000 0.537 98 I N -1.377 119.114 120.570 -0.132 0.000 2.286 98 I HA -0.265 3.905 4.170 0.000 0.000 0.245 98 I C 2.252 178.320 176.117 -0.081 0.000 1.104 98 I CA 1.076 62.330 61.300 -0.077 0.000 1.397 98 I CB -0.459 37.366 38.000 -0.291 0.000 1.072 98 I HN 0.107 nan 8.210 nan 0.000 0.417 99 S N 0.409 115.938 115.700 -0.285 0.000 2.353 99 S HA -0.282 4.188 4.470 0.000 0.000 0.222 99 S C 1.898 176.431 174.600 -0.112 0.000 1.035 99 S CA 1.776 59.807 58.200 -0.280 0.000 1.025 99 S CB -0.310 62.537 63.200 -0.589 0.000 0.902 99 S HN 0.447 nan 8.310 nan 0.000 0.440 100 E N 0.932 121.070 120.200 -0.103 0.000 2.038 100 E HA -0.193 4.157 4.350 0.000 0.000 0.195 100 E C 2.174 178.798 176.600 0.040 0.000 1.000 100 E CA 1.168 57.556 56.400 -0.019 0.000 0.803 100 E CB -0.291 29.410 29.700 0.002 0.000 0.750 100 E HN 0.470 nan 8.360 nan 0.000 0.448 101 A N 0.358 123.225 122.820 0.078 0.000 1.877 101 A HA -0.150 4.170 4.320 0.000 0.000 0.216 101 A C 2.420 180.007 177.584 0.006 0.000 1.186 101 A CA 1.616 53.707 52.037 0.089 0.000 0.620 101 A CB -0.689 18.477 19.000 0.277 0.000 0.822 101 A HN 0.241 nan 8.150 nan 0.000 0.443 102 V N -0.564 119.349 119.914 -0.001 0.000 2.358 102 V HA -0.205 3.915 4.120 0.000 0.000 0.246 102 V C 2.548 178.654 176.094 0.020 0.000 1.047 102 V CA 1.831 64.104 62.300 -0.047 0.000 1.035 102 V CB -0.734 31.079 31.823 -0.017 0.000 0.658 102 V HN 0.361 nan 8.190 nan 0.000 0.452 103 V N 0.037 119.994 119.914 0.071 0.000 2.261 103 V HA -0.290 3.830 4.120 0.000 0.000 0.246 103 V C 2.528 178.616 176.094 -0.010 0.000 1.047 103 V CA 2.461 64.805 62.300 0.073 0.000 1.015 103 V CB -0.880 30.959 31.823 0.026 0.000 0.642 103 V HN 0.707 nan 8.190 nan 0.000 0.446 104 H N 0.521 119.551 119.070 -0.067 0.000 2.387 104 H HA -0.112 4.445 4.556 0.000 0.000 0.299 104 H C 2.210 177.489 175.328 -0.082 0.000 1.090 104 H CA 1.934 57.937 56.048 -0.074 0.000 1.332 104 H CB -0.301 29.429 29.762 -0.053 0.000 1.386 104 H HN 0.420 nan 8.280 nan 0.000 0.516 105 G N 1.128 109.942 108.800 0.023 0.000 2.402 105 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 105 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 105 G C 2.121 176.947 174.900 -0.123 0.000 1.162 105 G CA 0.590 45.652 45.100 -0.063 0.000 0.777 105 G HN 0.371 nan 8.290 nan 0.000 0.539 106 L N -0.439 120.730 121.223 -0.091 0.000 2.046 106 L HA -0.082 4.258 4.340 0.000 0.000 0.208 106 L C 2.829 179.637 176.870 -0.104 0.000 1.077 106 L CA 1.469 56.267 54.840 -0.070 0.000 0.747 106 L CB -0.342 41.729 42.059 0.021 0.000 0.896 106 L HN 0.283 nan 8.230 nan 0.000 0.432 107 M N -0.008 119.500 119.600 -0.153 0.000 2.149 107 M HA -0.224 4.256 4.480 0.000 0.000 0.261 107 M C 2.300 178.479 176.300 -0.202 0.000 1.064 107 M CA 1.730 56.916 55.300 -0.190 0.000 1.102 107 M CB -0.443 32.008 32.600 -0.249 0.000 1.369 107 M HN 0.035 nan 8.290 nan 0.000 0.408 108 R N -0.803 119.545 120.500 -0.253 0.000 2.062 108 R HA -0.077 4.263 4.340 0.000 0.000 0.229 108 R C 1.831 178.059 176.300 -0.120 0.000 1.128 108 R CA 1.788 57.764 56.100 -0.206 0.000 0.960 108 R CB -0.513 29.660 30.300 -0.212 0.000 0.855 108 R HN 0.330 nan 8.270 nan 0.000 0.432 109 V N 0.825 120.675 119.914 -0.107 0.000 2.380 109 V HA -0.199 3.921 4.120 0.000 0.000 0.251 109 V C 2.366 178.422 176.094 -0.063 0.000 1.063 109 V CA 2.100 64.354 62.300 -0.077 0.000 1.055 109 V CB -0.844 30.932 31.823 -0.078 0.000 0.657 109 V HN 0.703 nan 8.190 nan 0.000 0.455 110 G N -0.745 108.012 108.800 -0.072 0.000 2.394 110 G HA2 -0.126 3.835 3.960 0.000 0.000 0.215 110 G HA3 -0.126 3.835 3.960 0.000 0.000 0.215 110 G C 1.540 176.409 174.900 -0.052 0.000 1.165 110 G CA 0.518 45.584 45.100 -0.057 0.000 0.784 110 G HN 0.469 nan 8.290 nan 0.000 0.535 111 L N 0.334 121.517 121.223 -0.067 0.000 2.240 111 L HA 0.034 4.374 4.340 0.000 0.000 0.211 111 L C 2.269 179.112 176.870 -0.045 0.000 1.106 111 L CA 0.666 55.471 54.840 -0.057 0.000 0.793 111 L CB -0.193 41.822 42.059 -0.072 0.000 0.927 111 L HN 0.076 nan 8.230 nan 0.000 0.446 112 D N -0.398 119.974 120.400 -0.047 0.000 2.103 112 D HA -0.133 4.507 4.640 0.000 0.000 0.199 112 D C 2.397 178.683 176.300 -0.024 0.000 0.978 112 D CA 1.732 55.711 54.000 -0.034 0.000 0.829 112 D CB -0.046 40.733 40.800 -0.036 0.000 0.981 112 D HN 0.266 nan 8.370 nan 0.000 0.464 113 S N -1.031 114.655 115.700 -0.023 0.000 2.414 113 S HA 0.166 4.636 4.470 0.000 0.000 0.227 113 S C 1.881 176.476 174.600 -0.008 0.000 1.022 113 S CA 1.089 59.282 58.200 -0.012 0.000 0.958 113 S CB 0.245 63.441 63.200 -0.006 0.000 0.797 113 S HN 0.340 nan 8.310 nan 0.000 0.493 114 G N 0.217 109.009 108.800 -0.013 0.000 2.175 114 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 114 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 114 G C -0.011 174.887 174.900 -0.003 0.000 0.982 114 G CA 0.009 45.103 45.100 -0.010 0.000 0.641 114 G HN 0.736 nan 8.290 nan 0.000 0.527 115 V N 1.500 121.414 119.914 -0.000 0.000 2.481 115 V HA 0.516 4.636 4.120 0.000 0.000 0.286 115 V C -1.662 174.430 176.094 -0.003 0.000 1.042 115 V CA -1.729 60.577 62.300 0.010 0.000 0.928 115 V CB 1.671 33.512 31.823 0.030 0.000 0.986 115 V HN 0.085 nan 8.190 nan 0.000 0.462 116 P HA 0.212 nan 4.420 nan 0.000 0.271 116 P C -0.964 176.325 177.300 -0.017 0.000 1.216 116 P CA 0.017 63.112 63.100 -0.009 0.000 0.771 116 P CB 0.621 32.320 31.700 -0.002 0.000 0.864 117 V N 5.375 125.273 119.914 -0.026 0.000 2.409 117 V HA 0.230 4.351 4.120 0.000 0.000 0.290 117 V C 0.054 176.130 176.094 -0.029 0.000 1.017 117 V CA -0.702 61.575 62.300 -0.037 0.000 0.841 117 V CB 1.232 33.028 31.823 -0.045 0.000 1.003 117 V HN 0.385 nan 8.190 nan 0.000 0.426 118 I N 4.354 124.898 120.570 -0.044 0.000 2.474 118 I HA 0.234 4.405 4.170 0.000 0.000 0.287 118 I C 0.007 176.047 176.117 -0.128 0.000 1.048 118 I CA -0.442 60.827 61.300 -0.053 0.000 1.383 118 I CB 0.574 38.551 38.000 -0.039 0.000 1.412 118 I HN 0.527 nan 8.210 nan 0.000 0.531 119 F N 5.406 125.178 119.950 -0.296 0.000 2.464 119 F HA 0.492 5.019 4.527 0.000 0.000 0.353 119 F C 0.948 176.282 175.800 -0.776 0.000 1.191 119 F CA -0.612 57.168 58.000 -0.366 0.000 1.147 119 F CB 0.411 39.299 39.000 -0.187 0.000 1.294 119 F HN 0.500 nan 8.300 nan 0.000 0.583 120 G N 6.827 114.870 108.800 -1.262 0.000 4.433 120 G HA2 0.337 4.297 3.960 0.000 0.000 0.304 120 G HA3 0.337 4.297 3.960 0.000 0.000 0.304 120 G C -1.197 172.943 174.900 -1.267 0.000 1.254 120 G CA -0.249 43.514 45.100 -2.228 0.000 0.999 120 G HN 0.512 nan 8.290 nan 0.000 0.576 121 L N 0.973 121.467 121.223 -1.216 0.000 2.280 121 L HA 0.598 4.938 4.340 0.000 0.000 0.287 121 L C -0.472 176.125 176.870 -0.455 0.000 1.023 121 L CA -0.768 53.597 54.840 -0.792 0.000 0.819 121 L CB 1.118 42.605 42.059 -0.955 0.000 1.212 121 L HN -0.001 nan 8.230 nan 0.000 0.420 122 L N 4.657 125.816 121.223 -0.105 0.000 2.292 122 L HA 0.494 4.834 4.340 0.000 0.000 0.284 122 L C 0.084 177.018 176.870 0.107 0.000 1.065 122 L CA -0.444 54.427 54.840 0.052 0.000 0.806 122 L CB 1.358 43.484 42.059 0.111 0.000 1.175 122 L HN 0.708 nan 8.230 nan 0.000 0.431 123 T N 0.674 115.331 114.554 0.171 0.000 3.155 123 T HA 0.528 4.878 4.350 0.000 0.000 0.384 123 T C -0.271 174.628 174.700 0.332 0.000 1.351 123 T CA -0.715 61.570 62.100 0.308 0.000 1.198 123 T CB 0.589 69.605 68.868 0.246 0.000 1.106 123 T HN 0.317 nan 8.240 nan 0.000 0.564 124 V N 1.389 121.454 119.914 0.251 0.000 3.193 124 V HA 0.612 4.732 4.120 0.000 0.000 0.320 124 V C 1.027 177.073 176.094 -0.080 0.000 1.112 124 V CA -1.239 61.120 62.300 0.097 0.000 1.026 124 V CB 1.276 33.150 31.823 0.085 0.000 1.128 124 V HN 0.664 nan 8.190 nan 0.000 0.452 125 L N 1.012 122.177 121.223 -0.097 0.000 2.477 125 L HA 0.329 4.669 4.340 0.000 0.000 0.220 125 L C 0.425 177.230 176.870 -0.108 0.000 1.106 125 L CA 0.651 55.385 54.840 -0.176 0.000 0.851 125 L CB -0.507 41.481 42.059 -0.120 0.000 0.994 125 L HN 1.046 nan 8.230 nan 0.000 0.462 126 N N -3.474 115.204 118.700 -0.037 0.000 3.046 126 N HA 0.041 4.781 4.740 0.000 0.000 0.243 126 N C 0.114 175.646 175.510 0.037 0.000 1.452 126 N CA -0.656 52.394 53.050 0.001 0.000 0.882 126 N CB 0.765 39.245 38.487 -0.012 0.000 1.425 126 N HN -0.247 nan 8.380 nan 0.000 0.517 127 E N 0.103 120.330 120.200 0.046 0.000 2.085 127 E HA -0.200 4.150 4.350 0.000 0.000 0.194 127 E C 0.931 177.552 176.600 0.034 0.000 0.994 127 E CA 1.791 58.217 56.400 0.044 0.000 0.801 127 E CB -0.106 29.608 29.700 0.023 0.000 0.743 127 E HN 0.644 nan 8.360 nan 0.000 0.453 128 E N 0.375 120.588 120.200 0.022 0.000 2.070 128 E HA -0.226 4.124 4.350 0.000 0.000 0.197 128 E C 2.146 178.775 176.600 0.048 0.000 1.004 128 E CA 1.741 58.155 56.400 0.023 0.000 0.805 128 E CB -0.200 29.496 29.700 -0.006 0.000 0.744 128 E HN 0.426 nan 8.360 nan 0.000 0.451 129 Q N -0.558 119.263 119.800 0.034 0.000 2.124 129 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 129 Q C 2.184 178.236 176.000 0.087 0.000 0.977 129 Q CA 1.274 57.110 55.803 0.055 0.000 0.850 129 Q CB -0.184 28.573 28.738 0.032 0.000 0.901 129 Q HN 0.305 nan 8.270 nan 0.000 0.429 130 A N 1.147 124.009 122.820 0.070 0.000 1.855 130 A HA -0.145 4.175 4.320 0.000 0.000 0.215 130 A C 2.115 179.725 177.584 0.042 0.000 1.191 130 A CA 1.047 53.120 52.037 0.061 0.000 0.613 130 A CB -0.715 18.332 19.000 0.077 0.000 0.829 130 A HN 0.262 nan 8.150 nan 0.000 0.442 131 L N -2.177 119.077 121.223 0.051 0.000 2.046 131 L HA -0.212 4.128 4.340 0.000 0.000 0.208 131 L C 2.599 179.505 176.870 0.061 0.000 1.077 131 L CA 1.804 56.666 54.840 0.038 0.000 0.747 131 L CB -0.719 41.364 42.059 0.039 0.000 0.896 131 L HN 0.555 nan 8.230 nan 0.000 0.432 132 Y N 1.195 121.480 120.300 -0.025 0.000 2.207 132 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 132 Y C 2.458 178.348 175.900 -0.017 0.000 1.156 132 Y CA 1.566 59.659 58.100 -0.011 0.000 1.182 132 Y CB -0.125 38.336 38.460 0.001 0.000 0.979 132 Y HN 0.020 nan 8.280 nan 0.000 0.521 133 R N -0.618 119.867 120.500 -0.024 0.000 2.310 133 R HA 0.218 4.558 4.340 0.000 0.000 0.202 133 R C 1.476 177.655 176.300 -0.202 0.000 0.933 133 R CA 0.481 56.439 56.100 -0.236 0.000 1.054 133 R CB 0.024 30.029 30.300 -0.492 0.000 0.985 133 R HN 0.279 nan 8.270 nan 0.000 0.489 134 A N -0.074 122.666 122.820 -0.134 0.000 2.387 134 A HA 0.357 4.678 4.320 0.000 0.000 0.234 134 A C 1.307 178.801 177.584 -0.149 0.000 1.253 134 A CA 0.427 52.386 52.037 -0.131 0.000 0.894 134 A CB 0.301 19.258 19.000 -0.073 0.000 0.963 134 A HN 0.342 nan 8.150 nan 0.000 0.508 135 G N -1.434 107.259 108.800 -0.179 0.000 2.175 135 G HA2 -0.173 3.788 3.960 0.000 0.000 0.244 135 G HA3 -0.173 3.788 3.960 0.000 0.000 0.244 135 G C -0.039 174.782 174.900 -0.132 0.000 0.982 135 G CA 0.279 45.269 45.100 -0.184 0.000 0.641 135 G HN 0.316 nan 8.290 nan 0.000 0.527 136 L N 0.685 121.855 121.223 -0.090 0.000 2.468 136 L HA 0.516 4.856 4.340 0.000 0.000 0.254 136 L C 1.177 178.057 176.870 0.016 0.000 1.171 136 L CA -0.156 54.665 54.840 -0.031 0.000 0.809 136 L CB 0.133 42.188 42.059 -0.006 0.000 1.155 136 L HN 0.299 nan 8.230 nan 0.000 0.473 137 N N 1.721 120.451 118.700 0.049 0.000 2.707 137 N HA -0.237 4.503 4.740 0.000 0.000 0.253 137 N C 0.961 176.571 175.510 0.166 0.000 0.998 137 N CA 1.048 54.163 53.050 0.108 0.000 0.751 137 N CB -1.180 37.396 38.487 0.147 0.000 0.920 137 N HN 1.025 nan 8.380 nan 0.000 0.539 138 G N -2.594 106.244 108.800 0.063 0.000 2.179 138 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 138 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 138 G C 0.509 175.345 174.900 -0.107 0.000 0.977 138 G CA 0.683 45.816 45.100 0.054 0.000 0.641 138 G HN 0.904 nan 8.290 nan 0.000 0.533 139 G N -1.033 107.498 108.800 -0.448 0.000 2.502 139 G HA2 0.565 4.525 3.960 0.000 0.000 0.305 139 G HA3 0.565 4.525 3.960 0.000 0.000 0.305 139 G C -0.338 174.319 174.900 -0.405 0.000 1.190 139 G CA -0.011 44.455 45.100 -1.056 0.000 0.933 139 G HN 0.776 nan 8.290 nan 0.000 0.503 140 H N 0.287 119.122 119.070 -0.391 0.000 2.610 140 H HA 0.254 4.810 4.556 0.000 0.000 0.336 140 H C 0.185 175.437 175.328 -0.128 0.000 1.087 140 H CA -0.607 55.315 56.048 -0.211 0.000 1.405 140 H CB 0.906 30.552 29.762 -0.195 0.000 1.460 140 H HN 0.333 nan 8.280 nan 0.000 0.538 141 N N 3.107 121.414 118.700 -0.655 0.000 2.401 141 N HA -0.022 4.718 4.740 0.000 0.000 0.255 141 N C 0.036 175.066 175.510 -0.800 0.000 1.110 141 N CA 0.071 52.801 53.050 -0.532 0.000 0.949 141 N CB 0.097 38.361 38.487 -0.372 0.000 1.110 141 N HN 0.662 nan 8.380 nan 0.000 0.490 142 H N 1.768 120.361 119.070 -0.795 0.000 2.521 142 H HA 0.055 4.611 4.556 0.000 0.000 0.286 142 H C 1.777 176.237 175.328 -1.448 0.000 1.034 142 H CA 1.218 56.677 56.048 -0.981 0.000 1.278 142 H CB 0.066 29.319 29.762 -0.848 0.000 1.386 142 H HN 0.711 nan 8.280 nan 0.000 0.567 143 G N 0.076 108.305 108.800 -0.951 0.000 2.448 143 G HA2 -0.265 3.696 3.960 0.000 0.000 0.219 143 G HA3 -0.265 3.696 3.960 0.000 0.000 0.219 143 G C 1.451 176.169 174.900 -0.304 0.000 1.127 143 G CA 0.726 45.475 45.100 -0.586 0.000 0.766 143 G HN 0.480 nan 8.290 nan 0.000 0.552 144 N N 0.767 119.268 118.700 -0.333 0.000 2.084 144 N HA -0.111 4.629 4.740 0.000 0.000 0.190 144 N C 1.541 176.988 175.510 -0.104 0.000 1.030 144 N CA 1.080 54.033 53.050 -0.162 0.000 0.849 144 N CB -0.115 38.274 38.487 -0.163 0.000 1.012 144 N HN 0.142 nan 8.380 nan 0.000 0.423 145 D N 0.458 120.723 120.400 -0.225 0.000 2.123 145 D HA -0.162 4.478 4.640 0.000 0.000 0.196 145 D C 1.648 177.988 176.300 0.067 0.000 0.992 145 D CA 0.883 54.825 54.000 -0.098 0.000 0.833 145 D CB -0.281 40.412 40.800 -0.178 0.000 0.954 145 D HN 0.435 nan 8.370 nan 0.000 0.455 146 W N 1.372 122.691 121.300 0.030 0.000 2.402 146 W HA 0.067 4.727 4.660 0.000 0.000 0.286 146 W C 2.479 179.004 176.519 0.009 0.000 1.221 146 W CA 0.727 58.088 57.345 0.026 0.000 1.257 146 W CB -1.416 28.058 29.460 0.023 0.000 1.120 146 W HN 0.004 nan 8.180 nan 0.000 0.551 147 G N 0.302 109.228 108.800 0.209 0.000 2.433 147 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 147 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 147 G C 1.740 176.661 174.900 0.035 0.000 1.186 147 G CA 1.540 46.715 45.100 0.125 0.000 0.779 147 G HN 0.214 nan 8.290 nan 0.000 0.543 148 S N 1.217 116.945 115.700 0.048 0.000 2.368 148 S HA -0.025 4.445 4.470 0.000 0.000 0.225 148 S C 2.777 177.321 174.600 -0.094 0.000 1.030 148 S CA 1.207 59.352 58.200 -0.093 0.000 0.999 148 S CB -0.414 62.862 63.200 0.127 0.000 0.844 148 S HN 0.594 nan 8.310 nan 0.000 0.459 149 A N 1.719 124.559 122.820 0.034 0.000 1.908 149 A HA 0.053 4.373 4.320 0.000 0.000 0.218 149 A C 2.375 179.967 177.584 0.013 0.000 1.181 149 A CA 1.775 53.842 52.037 0.050 0.000 0.627 149 A CB -1.129 17.951 19.000 0.134 0.000 0.818 149 A HN 0.524 nan 8.150 nan 0.000 0.445 150 A N -0.600 122.231 122.820 0.018 0.000 1.902 150 A HA 0.000 4.321 4.320 0.000 0.000 0.217 150 A C 2.251 179.809 177.584 -0.043 0.000 1.181 150 A CA 1.836 53.873 52.037 0.000 0.000 0.623 150 A CB -0.950 18.063 19.000 0.021 0.000 0.818 150 A HN 0.392 nan 8.150 nan 0.000 0.443 151 V N -0.055 119.787 119.914 -0.120 0.000 2.261 151 V HA -0.277 3.843 4.120 0.000 0.000 0.246 151 V C 2.542 178.570 176.094 -0.109 0.000 1.047 151 V CA 2.328 64.531 62.300 -0.161 0.000 1.015 151 V CB -0.774 30.799 31.823 -0.416 0.000 0.642 151 V HN 0.754 nan 8.190 nan 0.000 0.446 152 E N -0.483 119.647 120.200 -0.117 0.000 2.058 152 E HA -0.258 4.092 4.350 0.000 0.000 0.194 152 E C 2.287 178.873 176.600 -0.023 0.000 0.997 152 E CA 1.544 57.912 56.400 -0.053 0.000 0.801 152 E CB -0.068 29.611 29.700 -0.034 0.000 0.746 152 E HN 0.342 nan 8.360 nan 0.000 0.450 153 M N -0.127 119.463 119.600 -0.017 0.000 2.229 153 M HA -0.045 4.435 4.480 0.000 0.000 0.264 153 M C 2.345 178.643 176.300 -0.003 0.000 1.063 153 M CA 1.398 56.695 55.300 -0.005 0.000 1.114 153 M CB -1.331 31.269 32.600 0.001 0.000 1.387 153 M HN 0.232 nan 8.290 nan 0.000 0.420 154 G N 0.253 109.050 108.800 -0.005 0.000 2.421 154 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 154 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 154 G C 1.693 176.595 174.900 0.004 0.000 1.171 154 G CA 0.513 45.615 45.100 0.005 0.000 0.775 154 G HN 0.411 nan 8.290 nan 0.000 0.543 155 L N 0.040 121.262 121.223 -0.002 0.000 2.027 155 L HA -0.040 4.300 4.340 0.000 0.000 0.206 155 L C 2.915 179.787 176.870 0.004 0.000 1.074 155 L CA 1.306 56.148 54.840 0.003 0.000 0.745 155 L CB -0.366 41.695 42.059 0.003 0.000 0.898 155 L HN 0.156 nan 8.230 nan 0.000 0.433 156 K N 0.319 120.720 120.400 0.002 0.000 2.280 156 K HA -0.108 4.212 4.320 0.000 0.000 0.202 156 K C 1.852 178.453 176.600 0.002 0.000 1.047 156 K CA 1.185 57.473 56.287 0.002 0.000 0.942 156 K CB -0.205 32.296 32.500 0.002 0.000 0.739 156 K HN 0.284 nan 8.250 nan 0.000 0.457 157 A N 1.352 124.174 122.820 0.003 0.000 2.238 157 A HA 0.053 4.373 4.320 0.000 0.000 0.208 157 A C 0.449 178.035 177.584 0.004 0.000 1.177 157 A CA 0.078 52.117 52.037 0.003 0.000 0.804 157 A CB -0.276 18.728 19.000 0.006 0.000 0.823 157 A HN 0.207 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.226 121.223 0.004 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.843 54.840 0.004 0.000 0.813 158 L CB 0.000 42.060 42.059 0.002 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502