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 3ae8_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.009 0.000 1.109 6 T CA 0.000 62.106 62.100 0.010 0.000 1.349 6 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 T N 0.910 115.471 114.554 0.012 0.000 2.949 7 T HA 0.776 5.126 4.350 -0.000 0.000 0.287 7 T C 1.761 176.468 174.700 0.011 0.000 1.034 7 T CA -0.134 61.972 62.100 0.010 0.000 1.018 7 T CB 1.322 70.196 68.868 0.011 0.000 1.135 7 T HN 0.956 nan 8.240 nan 0.000 0.532 8 A N 0.571 123.394 122.820 0.007 0.000 1.940 8 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 8 A C 2.263 179.856 177.584 0.015 0.000 1.176 8 A CA 1.815 53.854 52.037 0.003 0.000 0.631 8 A CB -0.874 18.125 19.000 -0.003 0.000 0.814 8 A HN 0.922 nan 8.150 nan 0.000 0.446 9 K N -0.411 120.002 120.400 0.022 0.000 2.148 9 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 9 K C 1.833 178.464 176.600 0.051 0.000 1.050 9 K CA 1.409 57.717 56.287 0.036 0.000 0.942 9 K CB -0.110 32.407 32.500 0.029 0.000 0.724 9 K HN 0.633 nan 8.250 nan 0.000 0.446 10 E N 0.236 120.461 120.200 0.042 0.000 2.152 10 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 10 E C 1.709 178.346 176.600 0.061 0.000 0.983 10 E CA 0.847 57.277 56.400 0.050 0.000 0.818 10 E CB 0.175 29.896 29.700 0.035 0.000 0.758 10 E HN 0.362 nan 8.360 nan 0.000 0.467 11 E N 0.307 120.535 120.200 0.047 0.000 2.106 11 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 11 E C 1.982 178.625 176.600 0.071 0.000 0.984 11 E CA 0.894 57.321 56.400 0.045 0.000 0.806 11 E CB 0.029 29.737 29.700 0.012 0.000 0.750 11 E HN 0.244 nan 8.360 nan 0.000 0.458 12 M N 0.285 119.931 119.600 0.078 0.000 2.200 12 M HA -0.123 4.356 4.480 -0.000 0.000 0.265 12 M C 2.289 178.773 176.300 0.306 0.000 1.066 12 M CA 0.995 56.377 55.300 0.137 0.000 1.127 12 M CB 0.104 32.789 32.600 0.142 0.000 1.379 12 M HN -0.039 nan 8.290 nan 0.000 0.420 13 E N 0.709 121.049 120.200 0.233 0.000 2.106 13 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 13 E C 1.883 178.613 176.600 0.218 0.000 0.984 13 E CA 1.196 57.741 56.400 0.242 0.000 0.806 13 E CB 0.072 29.856 29.700 0.140 0.000 0.750 13 E HN 0.462 nan 8.360 nan 0.000 0.458 14 R N -0.865 119.729 120.500 0.156 0.000 2.236 14 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 14 R C 2.157 178.511 176.300 0.091 0.000 1.036 14 R CA 0.433 56.596 56.100 0.105 0.000 1.001 14 R CB -0.213 30.128 30.300 0.069 0.000 0.896 14 R HN 0.127 nan 8.270 nan 0.000 0.464 15 F N -0.147 119.768 119.950 -0.057 0.000 2.113 15 F HA -0.165 4.362 4.527 -0.001 0.000 0.297 15 F C 1.310 176.966 175.800 -0.239 0.000 1.103 15 F CA 1.364 59.231 58.000 -0.220 0.000 1.248 15 F CB -0.153 38.606 39.000 -0.401 0.000 0.999 15 F HN -0.062 nan 8.300 nan 0.000 0.475 16 W N 0.964 122.279 121.300 0.026 0.000 2.436 16 W HA -0.014 4.646 4.660 0.000 0.000 0.284 16 W C 2.171 178.621 176.519 -0.115 0.000 1.225 16 W CA 1.237 58.532 57.345 -0.083 0.000 1.271 16 W CB -0.886 28.623 29.460 0.083 0.000 1.114 16 W HN 0.017 nan 8.180 nan 0.000 0.559 17 N N 0.322 119.100 118.700 0.130 0.000 2.309 17 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 17 N C 1.678 177.177 175.510 -0.019 0.000 1.018 17 N CA 0.968 54.053 53.050 0.058 0.000 0.876 17 N CB -0.200 38.323 38.487 0.059 0.000 0.972 17 N HN 0.120 nan 8.380 nan 0.000 0.434 18 K N 0.387 120.730 120.400 -0.095 0.000 2.314 18 K HA 0.088 4.408 4.320 -0.000 0.000 0.198 18 K C 1.107 177.601 176.600 -0.176 0.000 1.045 18 K CA 0.599 56.809 56.287 -0.129 0.000 0.988 18 K CB 0.350 32.762 32.500 -0.148 0.000 0.783 18 K HN 0.140 nan 8.250 nan 0.000 0.484 19 N N 0.310 118.854 118.700 -0.260 0.000 2.436 19 N HA 0.019 4.759 4.740 -0.000 0.000 0.178 19 N C 1.741 177.200 175.510 -0.086 0.000 1.026 19 N CA 0.540 53.437 53.050 -0.254 0.000 0.880 19 N CB 0.154 38.328 38.487 -0.521 0.000 1.061 19 N HN 0.089 nan 8.380 nan 0.000 0.434 20 L N 0.323 121.545 121.223 -0.002 0.000 2.141 20 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 20 L C 1.562 178.444 176.870 0.020 0.000 1.094 20 L CA 0.944 55.817 54.840 0.055 0.000 0.763 20 L CB -0.325 41.798 42.059 0.108 0.000 0.908 20 L HN 0.127 nan 8.230 nan 0.000 0.437 21 G N -0.462 108.340 108.800 0.003 0.000 3.882 21 G HA2 0.307 4.267 3.960 -0.000 0.000 0.283 21 G HA3 0.307 4.267 3.960 -0.000 0.000 0.283 21 G C 0.022 174.913 174.900 -0.015 0.000 1.283 21 G CA 0.228 45.327 45.100 -0.002 0.000 1.402 21 G HN 0.312 nan 8.290 nan 0.000 0.618 22 S N -1.124 114.564 115.700 -0.020 0.000 2.685 22 S HA 0.332 4.802 4.470 -0.000 0.000 0.282 22 S C 0.635 175.224 174.600 -0.017 0.000 1.159 22 S CA -0.824 57.361 58.200 -0.026 0.000 0.833 22 S CB 1.249 64.420 63.200 -0.049 0.000 1.151 22 S HN 0.230 nan 8.310 nan 0.000 0.485 23 N N -0.289 118.401 118.700 -0.016 0.000 2.383 23 N HA 0.020 4.760 4.740 -0.000 0.000 0.192 23 N C -0.235 175.270 175.510 -0.009 0.000 1.141 23 N CA -0.392 52.653 53.050 -0.009 0.000 0.851 23 N CB 0.030 38.513 38.487 -0.007 0.000 0.976 23 N HN 0.394 nan 8.380 nan 0.000 0.465 24 R N 2.447 122.935 120.500 -0.019 0.000 2.449 24 R HA 0.192 4.532 4.340 -0.000 0.000 0.296 24 R C -1.921 174.377 176.300 -0.004 0.000 1.047 24 R CA -0.899 55.189 56.100 -0.020 0.000 1.018 24 R CB 0.213 30.486 30.300 -0.045 0.000 0.962 24 R HN 0.264 nan 8.270 nan 0.000 0.428 25 P HA 0.191 nan 4.420 nan 0.000 0.284 25 P C -0.602 176.721 177.300 0.037 0.000 1.258 25 P CA -0.627 62.488 63.100 0.024 0.000 0.824 25 P CB 0.889 32.603 31.700 0.022 0.000 1.038 26 L N 1.434 122.694 121.223 0.062 0.000 2.367 26 L HA 0.141 4.480 4.340 -0.000 0.000 0.275 26 L C 1.103 178.030 176.870 0.096 0.000 1.129 26 L CA -0.238 54.658 54.840 0.092 0.000 0.839 26 L CB 0.499 42.638 42.059 0.133 0.000 1.133 26 L HN 0.513 nan 8.230 nan 0.000 0.453 27 S N 4.260 120.019 115.700 0.098 0.000 2.562 27 S HA 0.281 4.750 4.470 -0.000 0.000 0.281 27 S C -2.224 172.443 174.600 0.112 0.000 1.333 27 S CA -1.350 56.901 58.200 0.085 0.000 1.052 27 S CB 0.225 63.470 63.200 0.074 0.000 0.884 27 S HN 0.400 nan 8.310 nan 0.000 0.506 28 P HA 0.094 nan 4.420 nan 0.000 0.265 28 P C 0.326 177.607 177.300 -0.032 0.000 1.193 28 P CA 0.042 63.090 63.100 -0.087 0.000 0.765 28 P CB 0.345 32.008 31.700 -0.063 0.000 0.823 29 H N 2.980 122.058 119.070 0.014 0.000 2.302 29 H HA 0.110 4.666 4.556 -0.000 0.000 0.252 29 H C 1.784 177.100 175.328 -0.021 0.000 1.017 29 H CA 0.219 56.261 56.048 -0.010 0.000 1.404 29 H CB -0.351 29.389 29.762 -0.037 0.000 1.394 29 H HN 0.349 nan 8.280 nan 0.000 0.560 30 I N 0.920 121.475 120.570 -0.025 0.000 2.617 30 I HA 0.014 4.184 4.170 -0.000 0.000 0.256 30 I C 1.570 177.638 176.117 -0.081 0.000 1.167 30 I CA 1.312 62.589 61.300 -0.038 0.000 1.469 30 I CB -0.469 37.554 38.000 0.037 0.000 1.098 30 I HN 0.022 nan 8.210 nan 0.000 0.436 31 T N 2.326 116.819 114.554 -0.102 0.000 2.951 31 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 31 T C 1.699 176.405 174.700 0.010 0.000 1.073 31 T CA 1.890 63.970 62.100 -0.034 0.000 1.134 31 T CB -0.255 68.573 68.868 -0.067 0.000 0.884 31 T HN 0.643 nan 8.240 nan 0.000 0.479 32 I N -3.729 116.842 120.570 0.003 0.000 4.032 32 I HA 0.411 4.581 4.170 -0.000 0.000 0.313 32 I C 0.512 176.649 176.117 0.033 0.000 1.272 32 I CA -0.817 60.500 61.300 0.028 0.000 1.307 32 I CB -0.333 37.682 38.000 0.026 0.000 1.155 32 I HN -0.078 nan 8.210 nan 0.000 0.431 33 Y N 3.175 123.414 120.300 -0.102 0.000 2.411 33 Y HA 0.415 4.965 4.550 -0.000 0.000 0.333 33 Y C 0.967 176.763 175.900 -0.173 0.000 1.186 33 Y CA -0.361 57.667 58.100 -0.121 0.000 1.381 33 Y CB 0.426 38.804 38.460 -0.138 0.000 1.273 33 Y HN 0.128 nan 8.280 nan 0.000 0.546 34 R N 4.342 124.540 120.500 -0.503 0.000 2.537 34 R HA 0.045 4.385 4.340 -0.000 0.000 0.280 34 R C -1.640 174.620 176.300 -0.067 0.000 1.058 34 R CA -0.118 55.847 56.100 -0.225 0.000 1.057 34 R CB 0.081 30.220 30.300 -0.270 0.000 0.973 34 R HN 0.637 nan 8.270 nan 0.000 0.438 35 W N 3.640 124.961 121.300 0.035 0.000 2.446 35 W HA 0.201 4.861 4.660 -0.000 0.000 0.316 35 W C 0.038 176.600 176.519 0.072 0.000 1.376 35 W CA 0.056 57.450 57.345 0.081 0.000 1.300 35 W CB 0.698 30.196 29.460 0.064 0.000 1.351 35 W HN 0.427 nan 8.180 nan 0.000 0.530 36 S N 3.356 119.217 115.700 0.268 0.000 2.565 36 S HA 0.213 4.683 4.470 -0.000 0.000 0.290 36 S C 0.708 175.434 174.600 0.211 0.000 1.150 36 S CA -0.891 57.428 58.200 0.197 0.000 1.058 36 S CB 1.809 65.102 63.200 0.156 0.000 1.032 36 S HN 0.557 nan 8.310 nan 0.000 0.510 37 L N 3.790 125.114 121.223 0.167 0.000 2.056 37 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 37 L C -1.175 175.797 176.870 0.171 0.000 1.078 37 L CA 1.743 56.682 54.840 0.165 0.000 0.749 37 L CB -1.184 40.955 42.059 0.133 0.000 0.901 37 L HN 0.469 nan 8.230 nan 0.000 0.433 38 P HA -0.168 nan 4.420 nan 0.000 0.218 38 P C 1.972 179.355 177.300 0.138 0.000 1.149 38 P CA 1.496 64.674 63.100 0.129 0.000 0.817 38 P CB -0.112 31.618 31.700 0.051 0.000 0.785 39 M N -0.946 118.735 119.600 0.136 0.000 2.123 39 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 39 M C 1.954 178.364 176.300 0.183 0.000 1.069 39 M CA 1.869 57.246 55.300 0.129 0.000 1.133 39 M CB -0.471 32.191 32.600 0.102 0.000 1.356 39 M HN -0.103 nan 8.290 nan 0.000 0.415 40 A N 0.269 123.232 122.820 0.238 0.000 1.933 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 40 A C 1.994 179.734 177.584 0.260 0.000 1.175 40 A CA 1.533 53.737 52.037 0.280 0.000 0.628 40 A CB -0.637 18.548 19.000 0.309 0.000 0.814 40 A HN 0.580 nan 8.150 nan 0.000 0.444 41 M N -1.025 118.739 119.600 0.273 0.000 2.374 41 M HA -0.080 4.399 4.480 -0.000 0.000 0.264 41 M C 2.387 178.921 176.300 0.390 0.000 1.067 41 M CA 1.338 56.854 55.300 0.360 0.000 1.103 41 M CB -0.147 32.655 32.600 0.336 0.000 1.402 41 M HN 0.501 nan 8.290 nan 0.000 0.444 42 S N 0.742 116.626 115.700 0.307 0.000 2.395 42 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 42 S C 1.664 176.435 174.600 0.285 0.000 1.027 42 S CA 0.750 59.130 58.200 0.301 0.000 0.965 42 S CB -0.118 63.214 63.200 0.219 0.000 0.812 42 S HN 0.371 nan 8.310 nan 0.000 0.482 43 I N 0.814 121.529 120.570 0.241 0.000 2.252 43 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 43 I C 2.396 178.645 176.117 0.220 0.000 1.102 43 I CA 0.804 62.227 61.300 0.205 0.000 1.385 43 I CB -0.486 37.627 38.000 0.188 0.000 1.064 43 I HN 0.375 nan 8.210 nan 0.000 0.414 44 C N -0.272 119.176 119.300 0.246 0.000 2.435 44 C HA -0.186 4.274 4.460 -0.000 0.000 0.279 44 C C 2.790 177.995 174.990 0.358 0.000 1.321 44 C CA 1.011 60.147 59.018 0.196 0.000 1.752 44 C CB -1.403 26.348 27.740 0.019 0.000 1.959 44 C HN 0.534 nan 8.230 nan 0.000 0.500 45 H N 0.498 119.805 119.070 0.395 0.000 2.357 45 H HA -0.040 4.515 4.556 -0.000 0.000 0.301 45 H C 2.559 178.052 175.328 0.275 0.000 1.082 45 H CA 1.438 57.693 56.048 0.346 0.000 1.342 45 H CB -0.014 29.858 29.762 0.183 0.000 1.389 45 H HN 0.168 nan 8.280 nan 0.000 0.511 46 R N -0.276 120.408 120.500 0.307 0.000 2.092 46 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 46 R C 2.476 178.846 176.300 0.116 0.000 1.119 46 R CA 0.973 57.187 56.100 0.189 0.000 0.970 46 R CB -0.740 29.656 30.300 0.161 0.000 0.864 46 R HN 0.513 nan 8.270 nan 0.000 0.440 47 G N 0.430 109.305 108.800 0.124 0.000 2.433 47 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 47 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 47 G C 1.510 176.435 174.900 0.042 0.000 1.186 47 G CA 1.544 46.691 45.100 0.078 0.000 0.779 47 G HN 0.459 nan 8.290 nan 0.000 0.543 48 T N -0.878 113.712 114.554 0.061 0.000 2.867 48 T HA 0.076 4.426 4.350 -0.000 0.000 0.268 48 T C 2.431 177.044 174.700 -0.146 0.000 1.057 48 T CA 1.528 63.632 62.100 0.006 0.000 1.136 48 T CB -0.594 68.344 68.868 0.116 0.000 0.874 48 T HN 0.260 nan 8.240 nan 0.000 0.466 49 G N 1.800 110.508 108.800 -0.153 0.000 2.446 49 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 49 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 49 G C 1.521 176.316 174.900 -0.175 0.000 1.168 49 G CA 0.896 45.814 45.100 -0.303 0.000 0.771 49 G HN 0.570 nan 8.290 nan 0.000 0.551 50 I N 1.356 121.883 120.570 -0.071 0.000 2.252 50 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 50 I C 3.281 179.367 176.117 -0.051 0.000 1.102 50 I CA 0.893 62.167 61.300 -0.044 0.000 1.385 50 I CB -0.219 37.778 38.000 -0.006 0.000 1.064 50 I HN 0.230 nan 8.210 nan 0.000 0.414 51 A N 0.720 123.511 122.820 -0.049 0.000 1.902 51 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 51 A C 2.165 179.711 177.584 -0.065 0.000 1.181 51 A CA 1.583 53.596 52.037 -0.040 0.000 0.623 51 A CB -0.684 18.302 19.000 -0.023 0.000 0.818 51 A HN 0.290 nan 8.150 nan 0.000 0.443 52 L N -0.269 120.883 121.223 -0.118 0.000 2.056 52 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 52 L C 2.753 179.553 176.870 -0.117 0.000 1.078 52 L CA 2.124 56.878 54.840 -0.143 0.000 0.749 52 L CB -0.721 41.193 42.059 -0.241 0.000 0.901 52 L HN 0.295 nan 8.230 nan 0.000 0.433 53 S N -0.680 114.950 115.700 -0.117 0.000 2.423 53 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 53 S C 2.115 176.690 174.600 -0.043 0.000 1.014 53 S CA 0.916 59.069 58.200 -0.080 0.000 0.965 53 S CB -0.306 62.850 63.200 -0.074 0.000 0.785 53 S HN 0.490 nan 8.310 nan 0.000 0.495 54 A N 1.411 124.210 122.820 -0.036 0.000 1.929 54 A HA 0.151 4.470 4.320 -0.000 0.000 0.216 54 A C 2.274 179.859 177.584 0.001 0.000 1.176 54 A CA 1.524 53.554 52.037 -0.012 0.000 0.628 54 A CB -1.191 17.804 19.000 -0.008 0.000 0.816 54 A HN 0.506 nan 8.150 nan 0.000 0.444 55 G N -0.559 108.235 108.800 -0.009 0.000 2.394 55 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 55 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 55 G C 1.494 176.414 174.900 0.033 0.000 1.176 55 G CA 1.144 46.251 45.100 0.011 0.000 0.786 55 G HN 0.280 nan 8.290 nan 0.000 0.533 56 V N 1.101 121.010 119.914 -0.009 0.000 2.343 56 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 56 V C 3.103 179.234 176.094 0.062 0.000 1.051 56 V CA 2.254 64.555 62.300 0.000 0.000 1.036 56 V CB -0.520 31.274 31.823 -0.048 0.000 0.654 56 V HN 0.343 nan 8.190 nan 0.000 0.451 57 S N -0.323 115.397 115.700 0.034 0.000 2.383 57 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 57 S C 1.813 176.442 174.600 0.048 0.000 1.026 57 S CA 1.174 59.395 58.200 0.034 0.000 0.981 57 S CB -0.283 62.923 63.200 0.011 0.000 0.818 57 S HN 0.409 nan 8.310 nan 0.000 0.472 58 L N 0.383 121.642 121.223 0.060 0.000 2.201 58 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 58 L C 1.759 178.675 176.870 0.077 0.000 1.105 58 L CA 1.304 56.178 54.840 0.055 0.000 0.775 58 L CB -0.456 41.636 42.059 0.055 0.000 0.913 58 L HN 0.286 nan 8.230 nan 0.000 0.440 59 F N -0.459 119.475 119.950 -0.027 0.000 2.128 59 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 59 F C 2.198 177.976 175.800 -0.037 0.000 1.100 59 F CA 1.505 59.488 58.000 -0.029 0.000 1.260 59 F CB -0.605 38.376 39.000 -0.031 0.000 1.009 59 F HN 0.070 nan 8.300 nan 0.000 0.476 60 G N -0.132 108.738 108.800 0.118 0.000 2.421 60 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 60 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 60 G C 1.529 176.403 174.900 -0.043 0.000 1.143 60 G CA 0.741 45.856 45.100 0.025 0.000 0.784 60 G HN 0.362 nan 8.290 nan 0.000 0.541 61 L N 1.685 122.890 121.223 -0.030 0.000 2.156 61 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 61 L C 3.111 179.942 176.870 -0.065 0.000 1.095 61 L CA 1.911 56.730 54.840 -0.035 0.000 0.770 61 L CB -0.155 41.895 42.059 -0.015 0.000 0.914 61 L HN 0.334 nan 8.230 nan 0.000 0.439 62 S N -1.296 114.338 115.700 -0.111 0.000 2.428 62 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 62 S C 2.057 176.549 174.600 -0.181 0.000 1.014 62 S CA 0.553 58.665 58.200 -0.146 0.000 0.957 62 S CB -0.594 62.484 63.200 -0.203 0.000 0.784 62 S HN 0.343 nan 8.310 nan 0.000 0.499 63 A N 1.262 123.948 122.820 -0.224 0.000 2.067 63 A HA 0.283 4.602 4.320 -0.000 0.000 0.219 63 A C 2.114 179.644 177.584 -0.089 0.000 1.158 63 A CA 0.917 52.841 52.037 -0.188 0.000 0.661 63 A CB -0.526 18.349 19.000 -0.207 0.000 0.801 63 A HN 0.557 nan 8.150 nan 0.000 0.452 64 L N -1.659 119.523 121.223 -0.068 0.000 2.269 64 L HA 0.118 4.458 4.340 -0.000 0.000 0.200 64 L C 2.346 179.201 176.870 -0.024 0.000 1.069 64 L CA 0.338 55.156 54.840 -0.037 0.000 0.804 64 L CB -0.313 41.728 42.059 -0.029 0.000 0.987 64 L HN 0.285 nan 8.230 nan 0.000 0.468 65 L N -0.351 120.855 121.223 -0.027 0.000 2.049 65 L HA -0.010 4.330 4.340 -0.000 0.000 0.203 65 L C 0.770 177.639 176.870 -0.002 0.000 1.074 65 L CA 0.501 55.333 54.840 -0.014 0.000 0.749 65 L CB -0.107 41.944 42.059 -0.014 0.000 0.907 65 L HN 0.082 nan 8.230 nan 0.000 0.439 66 L N 1.532 122.754 121.223 -0.000 0.000 2.380 66 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 66 L C -1.876 175.036 176.870 0.069 0.000 1.138 66 L CA -1.736 53.129 54.840 0.042 0.000 0.832 66 L CB 0.268 42.371 42.059 0.073 0.000 1.124 66 L HN -0.027 nan 8.230 nan 0.000 0.454 67 P HA 0.387 nan 4.420 nan 0.000 0.276 67 P C -0.210 177.139 177.300 0.081 0.000 1.244 67 P CA -0.025 63.106 63.100 0.052 0.000 0.801 67 P CB 1.303 33.011 31.700 0.013 0.000 1.006 68 G N 1.130 109.965 108.800 0.058 0.000 2.692 68 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 68 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 68 G C -0.523 174.479 174.900 0.169 0.000 1.243 68 G CA -0.616 44.502 45.100 0.030 0.000 0.782 68 G HN 0.968 nan 8.290 nan 0.000 0.625 69 N N -0.075 118.703 118.700 0.130 0.000 2.413 69 N HA 0.527 5.267 4.740 -0.000 0.000 0.266 69 N C 1.217 176.924 175.510 0.330 0.000 1.238 69 N CA -0.508 52.658 53.050 0.194 0.000 0.972 69 N CB 0.636 39.198 38.487 0.125 0.000 1.210 69 N HN 0.615 nan 8.380 nan 0.000 0.547 70 F N 0.229 120.256 119.950 0.129 0.000 2.216 70 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 70 F C 1.955 177.833 175.800 0.129 0.000 1.085 70 F CA 1.371 59.443 58.000 0.120 0.000 1.326 70 F CB 0.009 39.049 39.000 0.066 0.000 1.027 70 F HN 0.613 nan 8.300 nan 0.000 0.497 71 E N -0.453 119.838 120.200 0.151 0.000 2.110 71 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 71 E C 2.315 178.891 176.600 -0.040 0.000 0.988 71 E CA 1.540 57.967 56.400 0.046 0.000 0.804 71 E CB -0.253 29.497 29.700 0.082 0.000 0.745 71 E HN 0.493 nan 8.360 nan 0.000 0.458 72 S N -0.272 115.407 115.700 -0.034 0.000 2.436 72 S HA -0.104 4.365 4.470 -0.000 0.000 0.228 72 S C 1.646 176.143 174.600 -0.172 0.000 1.014 72 S CA 0.683 58.822 58.200 -0.101 0.000 0.950 72 S CB -0.300 62.828 63.200 -0.119 0.000 0.784 72 S HN 0.290 nan 8.310 nan 0.000 0.504 73 H N 1.326 120.295 119.070 -0.169 0.000 2.423 73 H HA 0.243 4.799 4.556 -0.000 0.000 0.297 73 H C 1.857 177.036 175.328 -0.249 0.000 1.075 73 H CA 1.554 57.480 56.048 -0.204 0.000 1.342 73 H CB -0.215 29.407 29.762 -0.234 0.000 1.395 73 H HN 0.278 nan 8.280 nan 0.000 0.530 74 L N 0.292 121.375 121.223 -0.233 0.000 2.201 74 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 74 L C 2.039 178.846 176.870 -0.105 0.000 1.105 74 L CA 0.775 55.489 54.840 -0.210 0.000 0.775 74 L CB -0.098 41.809 42.059 -0.253 0.000 0.913 74 L HN 0.316 nan 8.230 nan 0.000 0.440 75 E N 0.109 120.253 120.200 -0.094 0.000 2.204 75 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 75 E C 2.235 178.802 176.600 -0.056 0.000 0.989 75 E CA 0.977 57.338 56.400 -0.065 0.000 0.824 75 E CB -0.126 29.536 29.700 -0.064 0.000 0.756 75 E HN 0.370 nan 8.360 nan 0.000 0.477 76 L N 0.132 121.316 121.223 -0.065 0.000 2.093 76 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 76 L C 2.403 179.257 176.870 -0.026 0.000 1.085 76 L CA 0.873 55.685 54.840 -0.047 0.000 0.755 76 L CB -0.464 41.565 42.059 -0.050 0.000 0.904 76 L HN -0.039 nan 8.230 nan 0.000 0.435 77 V N -1.160 118.738 119.914 -0.026 0.000 2.453 77 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 77 V C 2.422 178.511 176.094 -0.009 0.000 1.048 77 V CA 1.190 63.484 62.300 -0.011 0.000 1.049 77 V CB -0.635 31.183 31.823 -0.010 0.000 0.672 77 V HN 0.357 nan 8.190 nan 0.000 0.457 78 K N 0.396 120.786 120.400 -0.017 0.000 2.288 78 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 78 K C 2.384 178.978 176.600 -0.009 0.000 1.048 78 K CA 1.093 57.373 56.287 -0.011 0.000 0.956 78 K CB -0.286 32.205 32.500 -0.015 0.000 0.746 78 K HN 0.459 nan 8.250 nan 0.000 0.461 79 S N 1.384 117.076 115.700 -0.015 0.000 2.368 79 S HA -0.098 4.371 4.470 -0.000 0.000 0.225 79 S C 1.140 175.736 174.600 -0.007 0.000 1.030 79 S CA 0.438 58.631 58.200 -0.013 0.000 0.999 79 S CB -0.082 63.107 63.200 -0.019 0.000 0.844 79 S HN 0.238 nan 8.310 nan 0.000 0.459 80 L N 1.732 122.953 121.223 -0.004 0.000 2.417 80 L HA 0.197 4.536 4.340 -0.000 0.000 0.268 80 L C -0.277 176.596 176.870 0.004 0.000 1.158 80 L CA -0.658 54.183 54.840 0.001 0.000 0.819 80 L CB 0.378 42.440 42.059 0.004 0.000 1.112 80 L HN 0.216 nan 8.230 nan 0.000 0.458 81 C N 4.935 124.238 119.300 0.005 0.000 2.519 81 C HA 0.006 4.466 4.460 -0.000 0.000 0.402 81 C C 0.794 175.791 174.990 0.012 0.000 1.475 81 C CA -0.490 58.532 59.018 0.007 0.000 1.504 81 C CB -1.605 26.139 27.740 0.006 0.000 2.454 81 C HN 0.480 nan 8.230 nan 0.000 0.615 82 L N 4.861 126.091 121.223 0.013 0.000 2.505 82 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 82 L C 1.326 178.209 176.870 0.023 0.000 1.211 82 L CA 0.207 55.059 54.840 0.020 0.000 1.059 82 L CB -0.526 41.545 42.059 0.020 0.000 1.340 82 L HN 0.914 nan 8.230 nan 0.000 0.447 83 G N 2.940 111.756 108.800 0.026 0.000 2.360 83 G HA2 0.261 4.220 3.960 -0.000 0.000 0.279 83 G HA3 0.261 4.220 3.960 -0.000 0.000 0.279 83 G C -1.815 173.108 174.900 0.038 0.000 1.189 83 G CA -0.946 44.170 45.100 0.026 0.000 0.941 83 G HN 0.374 nan 8.290 nan 0.000 0.445 84 P HA -0.070 nan 4.420 nan 0.000 0.217 84 P C 1.815 179.147 177.300 0.053 0.000 1.150 84 P CA 1.213 64.337 63.100 0.039 0.000 0.832 84 P CB 0.313 32.019 31.700 0.010 0.000 0.787 85 T N -1.535 113.036 114.554 0.028 0.000 3.081 85 T HA 0.060 4.409 4.350 -0.000 0.000 0.255 85 T C 1.465 176.208 174.700 0.071 0.000 1.113 85 T CA 0.312 62.430 62.100 0.030 0.000 1.082 85 T CB -0.352 68.510 68.868 -0.010 0.000 0.939 85 T HN -0.022 nan 8.240 nan 0.000 0.506 86 L N 0.046 121.309 121.223 0.067 0.000 2.221 86 L HA 0.418 4.757 4.340 -0.000 0.000 0.202 86 L C 1.824 178.745 176.870 0.084 0.000 1.074 86 L CA 0.944 55.822 54.840 0.064 0.000 0.795 86 L CB -0.178 41.906 42.059 0.041 0.000 0.960 86 L HN 0.046 nan 8.230 nan 0.000 0.458 87 I N -1.368 119.258 120.570 0.094 0.000 2.315 87 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 87 I C 2.173 178.367 176.117 0.129 0.000 1.117 87 I CA 1.323 62.681 61.300 0.096 0.000 1.404 87 I CB -0.431 37.620 38.000 0.086 0.000 1.071 87 I HN 0.290 nan 8.210 nan 0.000 0.419 88 Y N 1.023 121.349 120.300 0.043 0.000 2.181 88 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 88 Y C 2.574 178.527 175.900 0.088 0.000 1.146 88 Y CA 2.163 60.299 58.100 0.059 0.000 1.164 88 Y CB -0.407 38.070 38.460 0.028 0.000 0.982 88 Y HN 0.118 nan 8.280 nan 0.000 0.515 89 T N 0.140 114.812 114.554 0.196 0.000 2.777 89 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 89 T C 2.092 176.860 174.700 0.112 0.000 1.040 89 T CA 1.216 63.394 62.100 0.130 0.000 1.141 89 T CB -0.655 68.268 68.868 0.092 0.000 0.868 89 T HN 0.452 nan 8.240 nan 0.000 0.444 90 A N 1.382 124.251 122.820 0.081 0.000 1.969 90 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 90 A C 2.228 179.838 177.584 0.044 0.000 1.169 90 A CA 1.558 53.632 52.037 0.061 0.000 0.635 90 A CB -0.421 18.610 19.000 0.052 0.000 0.810 90 A HN 0.425 nan 8.150 nan 0.000 0.445 91 K N -1.704 118.709 120.400 0.021 0.000 2.155 91 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 91 K C 1.628 178.209 176.600 -0.032 0.000 1.052 91 K CA 1.055 57.330 56.287 -0.019 0.000 0.948 91 K CB -0.251 32.219 32.500 -0.050 0.000 0.728 91 K HN 0.417 nan 8.250 nan 0.000 0.448 92 F N 0.532 120.363 119.950 -0.199 0.000 2.186 92 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 92 F C 1.685 177.472 175.800 -0.022 0.000 1.090 92 F CA 1.634 59.540 58.000 -0.157 0.000 1.307 92 F CB -0.344 38.534 39.000 -0.204 0.000 1.019 92 F HN 0.026 nan 8.300 nan 0.000 0.489 93 G N 0.165 108.992 108.800 0.046 0.000 2.848 93 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.208 93 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.208 93 G C 1.314 176.206 174.900 -0.013 0.000 1.152 93 G CA 0.620 45.724 45.100 0.006 0.000 0.789 93 G HN 0.340 nan 8.290 nan 0.000 0.531 94 I N 0.701 121.244 120.570 -0.044 0.000 2.947 94 I HA 0.009 4.179 4.170 -0.000 0.000 0.263 94 I C 2.764 178.838 176.117 -0.072 0.000 1.130 94 I CA 0.782 62.054 61.300 -0.045 0.000 1.448 94 I CB -0.805 37.171 38.000 -0.039 0.000 1.222 94 I HN 0.113 nan 8.210 nan 0.000 0.453 95 V N -1.740 118.110 119.914 -0.107 0.000 3.041 95 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 95 V C 2.403 178.421 176.094 -0.126 0.000 1.105 95 V CA 0.858 63.089 62.300 -0.114 0.000 1.125 95 V CB -1.322 30.441 31.823 -0.100 0.000 0.730 95 V HN 0.174 nan 8.190 nan 0.000 0.479 96 F N 3.286 123.016 119.950 -0.367 0.000 2.084 96 F HA 0.056 4.582 4.527 -0.000 0.000 0.296 96 F C 0.152 175.882 175.800 -0.117 0.000 1.111 96 F CA 1.889 59.679 58.000 -0.351 0.000 1.224 96 F CB -1.097 37.562 39.000 -0.569 0.000 0.991 96 F HN 0.236 nan 8.300 nan 0.000 0.471 97 P HA -0.108 nan 4.420 nan 0.000 0.227 97 P C 2.107 179.385 177.300 -0.036 0.000 1.161 97 P CA 0.982 64.061 63.100 -0.035 0.000 0.788 97 P CB -0.143 31.564 31.700 0.012 0.000 0.822 98 L N -0.994 120.186 121.223 -0.071 0.000 2.068 98 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 98 L C 2.028 178.839 176.870 -0.098 0.000 1.076 98 L CA 1.715 56.500 54.840 -0.093 0.000 0.753 98 L CB -0.926 41.066 42.059 -0.111 0.000 0.910 98 L HN -0.053 nan 8.230 nan 0.000 0.439 99 M N -1.306 118.231 119.600 -0.105 0.000 2.349 99 M HA -0.175 4.305 4.480 -0.000 0.000 0.266 99 M C 2.182 178.466 176.300 -0.027 0.000 1.076 99 M CA 1.057 56.279 55.300 -0.129 0.000 1.126 99 M CB -1.078 31.518 32.600 -0.008 0.000 1.392 99 M HN 0.277 nan 8.290 nan 0.000 0.440 100 Y N 0.284 120.505 120.300 -0.131 0.000 2.145 100 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 100 Y C 2.579 178.474 175.900 -0.008 0.000 1.145 100 Y CA 2.442 60.492 58.100 -0.084 0.000 1.148 100 Y CB -0.657 37.655 38.460 -0.247 0.000 0.981 100 Y HN 0.356 nan 8.280 nan 0.000 0.507 101 H N -0.818 118.185 119.070 -0.112 0.000 2.423 101 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 101 H C 1.954 177.151 175.328 -0.219 0.000 1.075 101 H CA 2.103 58.007 56.048 -0.240 0.000 1.342 101 H CB -0.057 29.556 29.762 -0.248 0.000 1.395 101 H HN 0.372 nan 8.280 nan 0.000 0.530 102 T N -0.912 113.543 114.554 -0.164 0.000 2.770 102 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 102 T C 1.562 176.055 174.700 -0.344 0.000 1.039 102 T CA 1.472 63.383 62.100 -0.314 0.000 1.142 102 T CB -0.454 68.108 68.868 -0.511 0.000 0.868 102 T HN 0.499 nan 8.240 nan 0.000 0.435 103 W N 1.779 122.976 121.300 -0.171 0.000 2.381 103 W HA 0.073 4.732 4.660 -0.000 0.000 0.301 103 W C 2.521 178.882 176.519 -0.263 0.000 1.205 103 W CA 0.218 57.448 57.345 -0.192 0.000 1.285 103 W CB -0.320 29.038 29.460 -0.171 0.000 1.133 103 W HN 0.265 nan 8.180 nan 0.000 0.521 104 N N 0.305 118.915 118.700 -0.151 0.000 2.331 104 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 104 N C 1.977 177.394 175.510 -0.155 0.000 1.019 104 N CA 1.027 53.932 53.050 -0.242 0.000 0.881 104 N CB -0.360 37.894 38.487 -0.390 0.000 0.972 104 N HN 0.167 nan 8.380 nan 0.000 0.435 105 G N 1.351 110.078 108.800 -0.120 0.000 2.422 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G C 1.539 176.366 174.900 -0.121 0.000 1.146 105 G CA 0.376 45.415 45.100 -0.101 0.000 0.769 105 G HN 0.260 nan 8.290 nan 0.000 0.547 106 I N -0.045 120.449 120.570 -0.127 0.000 2.226 106 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 106 I C 2.812 178.789 176.117 -0.232 0.000 1.100 106 I CA 1.114 62.343 61.300 -0.119 0.000 1.374 106 I CB -0.234 37.749 38.000 -0.028 0.000 1.057 106 I HN 0.091 nan 8.210 nan 0.000 0.413 107 R N 0.120 120.404 120.500 -0.361 0.000 2.096 107 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 107 R C 2.318 177.898 176.300 -1.199 0.000 1.127 107 R CA 1.687 57.336 56.100 -0.752 0.000 0.968 107 R CB -0.225 29.590 30.300 -0.807 0.000 0.861 107 R HN 0.401 nan 8.270 nan 0.000 0.440 108 H N -0.419 118.165 119.070 -0.810 0.000 2.389 108 H HA -0.039 4.516 4.556 -0.000 0.000 0.299 108 H C 1.845 177.060 175.328 -0.189 0.000 1.081 108 H CA 1.752 57.531 56.048 -0.448 0.000 1.345 108 H CB 0.084 29.672 29.762 -0.289 0.000 1.393 108 H HN 0.132 nan 8.280 nan 0.000 0.520 109 L N -0.277 120.896 121.223 -0.082 0.000 2.141 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 109 L C 1.915 178.757 176.870 -0.046 0.000 1.094 109 L CA 0.773 55.591 54.840 -0.037 0.000 0.763 109 L CB -0.198 41.834 42.059 -0.046 0.000 0.908 109 L HN 0.317 nan 8.230 nan 0.000 0.437 110 I N -1.509 118.977 120.570 -0.141 0.000 2.252 110 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 110 I C 2.195 178.334 176.117 0.036 0.000 1.102 110 I CA 1.099 62.340 61.300 -0.098 0.000 1.385 110 I CB -0.340 37.548 38.000 -0.186 0.000 1.064 110 I HN 0.366 nan 8.210 nan 0.000 0.414 111 W N 1.223 122.492 121.300 -0.052 0.000 2.374 111 W HA -0.143 4.517 4.660 -0.000 0.000 0.288 111 W C 2.160 178.660 176.519 -0.030 0.000 1.218 111 W CA 0.649 57.958 57.345 -0.060 0.000 1.245 111 W CB -1.122 28.270 29.460 -0.112 0.000 1.126 111 W HN 0.220 nan 8.180 nan 0.000 0.545 112 D N -0.464 120.055 120.400 0.199 0.000 2.269 112 D HA -0.086 4.553 4.640 -0.000 0.000 0.208 112 D C 2.196 178.542 176.300 0.078 0.000 0.963 112 D CA 0.711 54.783 54.000 0.120 0.000 0.864 112 D CB -0.156 40.700 40.800 0.092 0.000 0.936 112 D HN 0.041 nan 8.370 nan 0.000 0.505 113 L N -0.192 121.074 121.223 0.071 0.000 2.478 113 L HA 0.069 4.408 4.340 -0.000 0.000 0.223 113 L C 1.453 178.355 176.870 0.054 0.000 1.140 113 L CA 1.074 55.943 54.840 0.049 0.000 0.842 113 L CB -0.876 41.204 42.059 0.035 0.000 0.953 113 L HN 0.165 nan 8.230 nan 0.000 0.452 114 G N 0.628 109.474 108.800 0.078 0.000 2.132 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 114 G C 0.284 175.224 174.900 0.067 0.000 1.000 114 G CA -0.052 45.085 45.100 0.062 0.000 0.693 114 G HN 0.366 nan 8.290 nan 0.000 0.515 115 K N -0.470 119.991 120.400 0.102 0.000 2.270 115 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 115 K C 0.908 177.605 176.600 0.162 0.000 0.936 115 K CA -0.298 56.046 56.287 0.094 0.000 0.809 115 K CB 1.861 34.398 32.500 0.062 0.000 1.131 115 K HN 1.308 nan 8.250 nan 0.000 0.427 116 G N 2.194 111.067 108.800 0.122 0.000 2.248 116 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.263 116 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.263 116 G C 0.024 175.026 174.900 0.170 0.000 1.082 116 G CA -0.269 44.924 45.100 0.155 0.000 0.863 116 G HN 0.568 nan 8.290 nan 0.000 0.495 117 L N 1.090 122.337 121.223 0.039 0.000 2.928 117 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 117 L C 1.392 178.204 176.870 -0.096 0.000 1.239 117 L CA 0.419 55.194 54.840 -0.109 0.000 1.035 117 L CB 0.183 42.151 42.059 -0.151 0.000 1.360 117 L HN 0.499 nan 8.230 nan 0.000 0.529 118 T N -4.441 110.091 114.554 -0.035 0.000 2.943 118 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 118 T C 1.560 176.247 174.700 -0.022 0.000 1.015 118 T CA -0.837 61.245 62.100 -0.030 0.000 1.042 118 T CB 1.989 70.851 68.868 -0.009 0.000 1.055 118 T HN -0.169 nan 8.240 nan 0.000 0.500 119 I N 1.595 122.151 120.570 -0.022 0.000 2.163 119 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 119 I C -0.296 175.827 176.117 0.011 0.000 1.085 119 I CA 0.922 62.216 61.300 -0.010 0.000 1.347 119 I CB -2.581 35.414 38.000 -0.008 0.000 1.044 119 I HN 0.593 nan 8.210 nan 0.000 0.408 120 P HA -0.164 nan 4.420 nan 0.000 0.217 120 P C 1.686 179.005 177.300 0.033 0.000 1.150 120 P CA 1.416 64.528 63.100 0.021 0.000 0.832 120 P CB -0.094 31.615 31.700 0.015 0.000 0.787 121 Q N -1.028 118.795 119.800 0.038 0.000 2.230 121 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 121 Q C 2.131 178.191 176.000 0.100 0.000 0.963 121 Q CA 0.770 56.609 55.803 0.061 0.000 0.866 121 Q CB -0.431 28.347 28.738 0.067 0.000 0.931 121 Q HN 0.154 nan 8.270 nan 0.000 0.452 122 L N -0.256 121.023 121.223 0.094 0.000 2.056 122 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 122 L C 2.235 179.176 176.870 0.119 0.000 1.078 122 L CA 1.788 56.710 54.840 0.136 0.000 0.749 122 L CB -0.700 41.390 42.059 0.050 0.000 0.901 122 L HN 0.175 nan 8.230 nan 0.000 0.433 123 T N -1.997 112.603 114.554 0.077 0.000 2.904 123 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 123 T C 1.839 176.574 174.700 0.059 0.000 1.059 123 T CA 0.884 63.025 62.100 0.068 0.000 1.137 123 T CB -0.058 68.841 68.868 0.051 0.000 0.879 123 T HN 0.342 nan 8.240 nan 0.000 0.467 124 Q N 1.274 121.104 119.800 0.051 0.000 1.994 124 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 124 Q C 2.802 178.818 176.000 0.027 0.000 0.976 124 Q CA 1.682 57.505 55.803 0.033 0.000 0.828 124 Q CB -0.204 28.549 28.738 0.026 0.000 0.894 124 Q HN 0.644 nan 8.270 nan 0.000 0.432 125 S N -0.174 115.549 115.700 0.039 0.000 2.423 125 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 125 S C 1.971 176.577 174.600 0.010 0.000 1.014 125 S CA 0.958 59.165 58.200 0.011 0.000 0.965 125 S CB -0.520 62.691 63.200 0.018 0.000 0.785 125 S HN 0.449 nan 8.310 nan 0.000 0.495 126 G N 1.228 110.065 108.800 0.063 0.000 2.408 126 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 126 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 126 G C 1.367 176.306 174.900 0.066 0.000 1.150 126 G CA 0.926 46.075 45.100 0.082 0.000 0.776 126 G HN 0.492 nan 8.290 nan 0.000 0.542 127 V N 0.360 120.301 119.914 0.046 0.000 2.407 127 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 127 V C 2.964 179.056 176.094 -0.002 0.000 1.041 127 V CA 1.027 63.348 62.300 0.035 0.000 1.040 127 V CB -0.007 31.834 31.823 0.030 0.000 0.671 127 V HN 0.224 nan 8.190 nan 0.000 0.455 128 V N -0.081 119.815 119.914 -0.031 0.000 2.332 128 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 128 V C 2.445 178.454 176.094 -0.142 0.000 1.055 128 V CA 1.987 64.234 62.300 -0.088 0.000 1.038 128 V CB -0.482 31.285 31.823 -0.094 0.000 0.651 128 V HN 0.406 nan 8.190 nan 0.000 0.450 129 V N -0.699 119.152 119.914 -0.104 0.000 2.358 129 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 129 V C 2.322 178.390 176.094 -0.042 0.000 1.047 129 V CA 1.939 64.176 62.300 -0.105 0.000 1.035 129 V CB -0.441 31.329 31.823 -0.089 0.000 0.658 129 V HN 0.458 nan 8.190 nan 0.000 0.452 130 L N -0.639 120.606 121.223 0.036 0.000 2.083 130 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 130 L C 2.160 179.068 176.870 0.065 0.000 1.083 130 L CA 1.809 56.718 54.840 0.115 0.000 0.752 130 L CB -0.332 41.809 42.059 0.135 0.000 0.899 130 L HN 0.169 nan 8.230 nan 0.000 0.433 131 I N -1.142 119.426 120.570 -0.004 0.000 2.333 131 I HA -0.219 3.950 4.170 -0.000 0.000 0.246 131 I C 2.409 178.473 176.117 -0.088 0.000 1.106 131 I CA 1.181 62.468 61.300 -0.021 0.000 1.411 131 I CB -0.998 36.979 38.000 -0.038 0.000 1.082 131 I HN 0.240 nan 8.210 nan 0.000 0.420 132 L N 0.319 121.391 121.223 -0.252 0.000 2.127 132 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 132 L C 2.519 179.213 176.870 -0.294 0.000 1.089 132 L CA 1.374 55.907 54.840 -0.512 0.000 0.757 132 L CB -0.690 40.655 42.059 -1.189 0.000 0.899 132 L HN 0.250 nan 8.230 nan 0.000 0.434 133 T N -0.859 113.654 114.554 -0.068 0.000 2.708 133 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 133 T C 1.958 176.753 174.700 0.159 0.000 1.037 133 T CA 1.526 63.717 62.100 0.152 0.000 1.146 133 T CB -0.233 68.701 68.868 0.111 0.000 0.865 133 T HN 0.083 nan 8.240 nan 0.000 0.435 134 V N 1.557 121.582 119.914 0.184 0.000 2.343 134 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 134 V C 2.481 178.726 176.094 0.251 0.000 1.051 134 V CA 1.505 63.985 62.300 0.299 0.000 1.036 134 V CB -0.765 31.214 31.823 0.260 0.000 0.654 134 V HN 0.413 nan 8.190 nan 0.000 0.451 135 L N 0.794 122.104 121.223 0.145 0.000 2.056 135 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 135 L C 2.701 179.668 176.870 0.161 0.000 1.078 135 L CA 1.818 56.731 54.840 0.121 0.000 0.749 135 L CB -0.679 41.401 42.059 0.035 0.000 0.901 135 L HN 0.537 nan 8.230 nan 0.000 0.433 136 S N -1.839 113.977 115.700 0.193 0.000 2.428 136 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 136 S C 2.017 176.733 174.600 0.194 0.000 1.014 136 S CA 1.026 59.376 58.200 0.250 0.000 0.957 136 S CB -0.154 63.334 63.200 0.479 0.000 0.784 136 S HN 0.277 nan 8.310 nan 0.000 0.499 137 S N 1.355 117.173 115.700 0.197 0.000 2.377 137 S HA 0.083 4.553 4.470 -0.000 0.000 0.223 137 S C 1.932 176.707 174.600 0.292 0.000 1.030 137 S CA 0.962 59.239 58.200 0.128 0.000 0.970 137 S CB -0.418 62.793 63.200 0.018 0.000 0.830 137 S HN 0.403 nan 8.310 nan 0.000 0.473 138 V N 1.800 121.971 119.914 0.428 0.000 2.427 138 V HA -0.075 4.044 4.120 -0.000 0.000 0.248 138 V C 2.579 178.840 176.094 0.279 0.000 1.051 138 V CA 1.850 64.397 62.300 0.412 0.000 1.048 138 V CB -1.362 30.659 31.823 0.330 0.000 0.666 138 V HN 0.574 nan 8.190 nan 0.000 0.456 139 G N -0.420 108.507 108.800 0.211 0.000 2.402 139 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 139 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 139 G C 1.575 176.557 174.900 0.137 0.000 1.162 139 G CA 0.704 45.900 45.100 0.160 0.000 0.777 139 G HN 0.460 nan 8.290 nan 0.000 0.539 140 L N 0.562 121.856 121.223 0.119 0.000 2.240 140 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 140 L C 3.214 180.118 176.870 0.056 0.000 1.106 140 L CA 0.610 55.495 54.840 0.074 0.000 0.793 140 L CB -0.145 41.940 42.059 0.044 0.000 0.927 140 L HN 0.302 nan 8.230 nan 0.000 0.446 141 A N -0.108 122.741 122.820 0.050 0.000 2.121 141 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 141 A C 2.004 179.643 177.584 0.092 0.000 1.154 141 A CA 1.321 53.312 52.037 -0.077 0.000 0.679 141 A CB -0.344 18.428 19.000 -0.380 0.000 0.795 141 A HN 0.343 nan 8.150 nan 0.000 0.458 142 A N -1.103 121.847 122.820 0.217 0.000 2.460 142 A HA 0.528 4.848 4.320 -0.000 0.000 0.258 142 A C 0.870 178.541 177.584 0.146 0.000 1.300 142 A CA -0.352 51.839 52.037 0.257 0.000 0.913 142 A CB -0.256 18.896 19.000 0.255 0.000 1.031 142 A HN 0.378 nan 8.150 nan 0.000 0.512 143 M N 0.000 119.665 119.600 0.108 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 143 M CA 0.000 55.346 55.300 0.076 0.000 0.988 143 M CB 0.000 32.634 32.600 0.056 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411