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 1mww_1_B DATA FIRST_RESID 1 DATA SEQUENCE MITVFGLKSK LAPRREKLAE VIYNSLHLGL DIPKGKHAIR FLCLEKEDFY DATA SEQUENCE YPFDRSDDYT VIEINLMAGR MEGTKKRLIK MLFSELEYKL GIRAHDVEIT DATA SEQUENCE IKEQPAHCWG FRGMTGDE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 I N 3.317 123.890 120.570 0.005 0.000 2.385 2 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 2 I C -0.175 175.807 176.117 -0.225 0.000 0.988 2 I CA -0.271 60.983 61.300 -0.077 0.000 1.265 2 I CB 2.136 40.072 38.000 -0.107 0.000 1.388 2 I HN 0.602 nan 8.210 nan 0.000 0.480 3 T N 5.283 119.684 114.554 -0.254 0.000 2.863 3 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 3 T C -0.575 173.801 174.700 -0.539 0.000 1.009 3 T CA -0.509 61.295 62.100 -0.494 0.000 0.989 3 T CB 2.099 70.596 68.868 -0.618 0.000 1.004 3 T HN 0.171 nan 8.240 nan 0.000 0.455 4 V N 3.549 123.047 119.914 -0.695 0.000 2.487 4 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 4 V C -1.143 174.715 176.094 -0.393 0.000 1.028 4 V CA -0.863 61.195 62.300 -0.404 0.000 0.860 4 V CB 0.926 32.559 31.823 -0.317 0.000 0.991 4 V HN 0.782 nan 8.190 nan 0.000 0.427 5 F N 2.441 122.345 119.950 -0.077 0.000 2.469 5 F HA 0.921 5.448 4.527 -0.000 0.000 0.332 5 F C 0.754 176.475 175.800 -0.133 0.000 1.103 5 F CA -0.393 57.534 58.000 -0.121 0.000 0.979 5 F CB 2.338 41.237 39.000 -0.167 0.000 1.137 5 F HN 0.679 nan 8.300 nan 0.000 0.463 6 G N 1.701 110.495 108.800 -0.011 0.000 2.576 6 G HA2 0.393 4.353 3.960 -0.000 0.000 0.290 6 G HA3 0.393 4.353 3.960 -0.000 0.000 0.290 6 G C -1.971 172.943 174.900 0.022 0.000 1.442 6 G CA -1.046 44.074 45.100 0.034 0.000 0.792 6 G HN 0.648 nan 8.290 nan 0.000 0.491 7 L N 1.291 122.656 121.223 0.237 0.000 2.513 7 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 7 L C 2.116 179.064 176.870 0.130 0.000 1.187 7 L CA -0.088 54.906 54.840 0.257 0.000 0.895 7 L CB 1.000 43.249 42.059 0.317 0.000 1.147 7 L HN 0.881 nan 8.230 nan 0.000 0.483 8 K N 1.656 122.114 120.400 0.096 0.000 2.152 8 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 8 K C 1.922 178.550 176.600 0.046 0.000 1.048 8 K CA 1.853 58.174 56.287 0.056 0.000 0.933 8 K CB 0.121 32.650 32.500 0.050 0.000 0.721 8 K HN 0.850 nan 8.250 nan 0.000 0.447 9 S N 0.118 115.856 115.700 0.064 0.000 2.423 9 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 9 S C 1.643 176.265 174.600 0.036 0.000 1.014 9 S CA 0.682 58.910 58.200 0.047 0.000 0.965 9 S CB 0.016 63.250 63.200 0.056 0.000 0.785 9 S HN 0.227 nan 8.310 nan 0.000 0.495 10 K N 0.127 120.558 120.400 0.051 0.000 2.276 10 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 10 K C 1.912 178.524 176.600 0.020 0.000 1.052 10 K CA 0.234 56.542 56.287 0.036 0.000 0.984 10 K CB -0.516 32.015 32.500 0.052 0.000 0.836 10 K HN 0.331 nan 8.250 nan 0.000 0.490 11 L N 1.624 122.864 121.223 0.029 0.000 2.095 11 L HA 0.083 4.423 4.340 -0.000 0.000 0.204 11 L C 2.187 179.016 176.870 -0.069 0.000 1.080 11 L CA 1.573 56.414 54.840 0.002 0.000 0.759 11 L CB -0.819 41.266 42.059 0.043 0.000 0.914 11 L HN 0.097 nan 8.230 nan 0.000 0.439 12 A N 0.348 123.132 122.820 -0.060 0.000 1.927 12 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 12 A C -0.156 177.352 177.584 -0.127 0.000 1.185 12 A CA 2.166 54.141 52.037 -0.104 0.000 0.639 12 A CB -2.085 16.880 19.000 -0.059 0.000 0.820 12 A HN 0.481 nan 8.150 nan 0.000 0.451 13 P HA 0.031 nan 4.420 nan 0.000 0.241 13 P C 1.106 178.348 177.300 -0.098 0.000 1.191 13 P CA 0.661 63.713 63.100 -0.080 0.000 0.771 13 P CB 0.111 31.784 31.700 -0.045 0.000 0.929 14 R N -0.891 119.537 120.500 -0.120 0.000 2.290 14 R HA 0.206 4.546 4.340 -0.000 0.000 0.197 14 R C 2.088 178.262 176.300 -0.210 0.000 0.913 14 R CA -0.045 55.986 56.100 -0.116 0.000 1.040 14 R CB -0.065 30.197 30.300 -0.064 0.000 0.992 14 R HN 0.120 nan 8.270 nan 0.000 0.500 15 R N 1.270 121.522 120.500 -0.413 0.000 2.133 15 R HA -0.236 4.104 4.340 -0.000 0.000 0.245 15 R C 1.790 177.815 176.300 -0.457 0.000 1.137 15 R CA 2.004 57.583 56.100 -0.868 0.000 0.947 15 R CB -0.283 29.338 30.300 -1.132 0.000 0.865 15 R HN 0.341 nan 8.270 nan 0.000 0.437 16 E N 0.204 120.260 120.200 -0.241 0.000 2.051 16 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 16 E C 2.049 178.639 176.600 -0.017 0.000 0.991 16 E CA 0.896 57.248 56.400 -0.080 0.000 0.799 16 E CB 0.070 29.738 29.700 -0.054 0.000 0.748 16 E HN 0.071 nan 8.360 nan 0.000 0.449 17 K N 0.670 121.052 120.400 -0.031 0.000 2.148 17 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 17 K C 2.078 178.694 176.600 0.025 0.000 1.050 17 K CA 0.670 56.959 56.287 0.004 0.000 0.942 17 K CB -0.306 32.193 32.500 -0.003 0.000 0.724 17 K HN 0.182 nan 8.250 nan 0.000 0.446 18 L N 0.005 121.244 121.223 0.027 0.000 2.056 18 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 18 L C 2.315 179.253 176.870 0.114 0.000 1.078 18 L CA 1.119 56.017 54.840 0.096 0.000 0.749 18 L CB -0.408 41.766 42.059 0.192 0.000 0.901 18 L HN 0.080 nan 8.230 nan 0.000 0.433 19 A N -0.313 122.612 122.820 0.176 0.000 1.902 19 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 19 A C 2.228 179.785 177.584 -0.044 0.000 1.181 19 A CA 1.858 53.905 52.037 0.017 0.000 0.623 19 A CB -0.542 18.539 19.000 0.134 0.000 0.818 19 A HN 0.493 nan 8.150 nan 0.000 0.443 20 E N -0.101 120.159 120.200 0.099 0.000 2.058 20 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 20 E C 1.866 178.525 176.600 0.098 0.000 0.997 20 E CA 1.658 58.149 56.400 0.152 0.000 0.801 20 E CB -0.168 29.595 29.700 0.104 0.000 0.746 20 E HN 0.303 nan 8.360 nan 0.000 0.450 21 V N 1.113 121.054 119.914 0.045 0.000 2.343 21 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 21 V C 2.376 178.469 176.094 -0.001 0.000 1.051 21 V CA 1.632 63.950 62.300 0.030 0.000 1.036 21 V CB -0.348 31.488 31.823 0.021 0.000 0.654 21 V HN 0.322 nan 8.190 nan 0.000 0.451 22 I N -1.350 119.177 120.570 -0.072 0.000 2.202 22 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 22 I C 2.332 178.401 176.117 -0.080 0.000 1.091 22 I CA 1.915 63.131 61.300 -0.140 0.000 1.368 22 I CB -0.417 37.419 38.000 -0.272 0.000 1.058 22 I HN 0.269 nan 8.210 nan 0.000 0.410 23 Y N 0.379 120.673 120.300 -0.010 0.000 2.165 23 Y HA -0.353 4.197 4.550 -0.000 0.000 0.286 23 Y C 2.585 178.493 175.900 0.013 0.000 1.155 23 Y CA 1.565 59.659 58.100 -0.010 0.000 1.164 23 Y CB -0.440 38.018 38.460 -0.004 0.000 0.978 23 Y HN 0.277 nan 8.280 nan 0.000 0.513 24 N N -0.082 118.725 118.700 0.178 0.000 2.120 24 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 24 N C 1.682 177.252 175.510 0.101 0.000 1.024 24 N CA 1.918 55.046 53.050 0.130 0.000 0.852 24 N CB -0.293 38.249 38.487 0.092 0.000 1.003 24 N HN 0.075 nan 8.380 nan 0.000 0.424 25 S N -0.147 115.584 115.700 0.051 0.000 2.406 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 25 S C 1.918 176.515 174.600 -0.005 0.000 1.020 25 S CA 0.458 58.665 58.200 0.013 0.000 0.965 25 S CB -0.166 63.024 63.200 -0.017 0.000 0.798 25 S HN 0.300 nan 8.310 nan 0.000 0.488 26 L N 0.598 121.822 121.223 0.002 0.000 2.093 26 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 26 L C 2.634 179.499 176.870 -0.009 0.000 1.085 26 L CA 1.273 56.088 54.840 -0.041 0.000 0.755 26 L CB -0.526 41.488 42.059 -0.076 0.000 0.904 26 L HN 0.467 nan 8.230 nan 0.000 0.435 27 H N 0.383 119.440 119.070 -0.021 0.000 2.307 27 H HA -0.099 4.457 4.556 -0.000 0.000 0.303 27 H C 2.313 177.628 175.328 -0.023 0.000 1.073 27 H CA 1.448 57.482 56.048 -0.023 0.000 1.338 27 H CB 0.255 30.011 29.762 -0.009 0.000 1.389 27 H HN 0.235 nan 8.280 nan 0.000 0.503 28 L N -0.294 120.879 121.223 -0.084 0.000 2.056 28 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 28 L C 2.861 179.664 176.870 -0.111 0.000 1.078 28 L CA 1.204 55.978 54.840 -0.111 0.000 0.749 28 L CB -0.651 41.403 42.059 -0.009 0.000 0.901 28 L HN 0.356 nan 8.230 nan 0.000 0.433 29 G N -0.702 108.051 108.800 -0.078 0.000 2.426 29 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 29 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 29 G C 1.277 176.126 174.900 -0.085 0.000 1.156 29 G CA 0.224 45.283 45.100 -0.068 0.000 0.802 29 G HN 0.192 nan 8.290 nan 0.000 0.534 30 L N -0.651 120.507 121.223 -0.107 0.000 2.920 30 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 30 L C 0.516 177.311 176.870 -0.124 0.000 1.150 30 L CA 0.148 54.925 54.840 -0.104 0.000 0.959 30 L CB 0.621 42.618 42.059 -0.104 0.000 1.321 30 L HN 0.054 nan 8.230 nan 0.000 0.555 31 D N 0.118 120.403 120.400 -0.191 0.000 3.099 31 D HA -0.168 4.472 4.640 -0.000 0.000 0.213 31 D C 0.118 176.361 176.300 -0.095 0.000 1.121 31 D CA 0.590 54.455 54.000 -0.225 0.000 0.951 31 D CB -0.756 39.963 40.800 -0.136 0.000 1.102 31 D HN 0.181 nan 8.370 nan 0.000 0.423 32 I N 1.473 122.016 120.570 -0.044 0.000 2.325 32 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 32 I C -1.978 174.240 176.117 0.168 0.000 1.019 32 I CA -1.608 59.705 61.300 0.022 0.000 1.302 32 I CB 1.148 39.097 38.000 -0.085 0.000 1.401 32 I HN -0.252 nan 8.210 nan 0.000 0.485 33 P HA -0.047 nan 4.420 nan 0.000 0.267 33 P C -0.534 176.727 177.300 -0.064 0.000 1.200 33 P CA -0.359 62.775 63.100 0.056 0.000 0.772 33 P CB 0.440 32.130 31.700 -0.017 0.000 0.855 34 K N 2.281 122.559 120.400 -0.203 0.000 2.489 34 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 34 K C 1.009 177.284 176.600 -0.542 0.000 1.000 34 K CA 0.915 56.967 56.287 -0.393 0.000 1.012 34 K CB -0.771 31.500 32.500 -0.381 0.000 0.903 34 K HN 0.773 nan 8.250 nan 0.000 0.485 35 G N 3.442 111.659 108.800 -0.972 0.000 2.159 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 35 G C 0.755 175.569 174.900 -0.143 0.000 0.977 35 G CA 0.301 45.070 45.100 -0.551 0.000 0.652 35 G HN 0.657 nan 8.290 nan 0.000 0.531 36 K N 0.136 120.516 120.400 -0.035 0.000 2.137 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 36 K C 0.866 177.525 176.600 0.098 0.000 1.052 36 K CA 0.560 56.866 56.287 0.031 0.000 0.961 36 K CB -0.047 32.489 32.500 0.061 0.000 0.741 36 K HN 0.689 nan 8.250 nan 0.000 0.452 37 H N -0.221 118.883 119.070 0.058 0.000 2.467 37 H HA 0.347 4.903 4.556 -0.000 0.000 0.331 37 H C -0.433 174.975 175.328 0.134 0.000 1.120 37 H CA -0.678 55.413 56.048 0.072 0.000 1.270 37 H CB 1.546 31.348 29.762 0.066 0.000 1.466 37 H HN 0.050 nan 8.280 nan 0.000 0.504 38 A N 4.347 127.234 122.820 0.111 0.000 2.401 38 A HA 0.306 4.625 4.320 -0.000 0.000 0.259 38 A C -0.134 177.460 177.584 0.016 0.000 1.103 38 A CA -0.247 51.836 52.037 0.076 0.000 0.789 38 A CB 0.050 19.067 19.000 0.028 0.000 1.035 38 A HN 0.463 nan 8.150 nan 0.000 0.491 39 I N 1.969 122.507 120.570 -0.052 0.000 2.465 39 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 39 I C 0.285 176.222 176.117 -0.300 0.000 1.014 39 I CA -0.270 60.877 61.300 -0.255 0.000 1.093 39 I CB 1.640 39.395 38.000 -0.408 0.000 1.267 39 I HN 0.898 nan 8.210 nan 0.000 0.431 40 R N 5.030 125.265 120.500 -0.440 0.000 2.711 40 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 40 R C -1.887 174.010 176.300 -0.672 0.000 0.968 40 R CA -0.392 55.482 56.100 -0.377 0.000 0.924 40 R CB 1.676 31.820 30.300 -0.261 0.000 1.162 40 R HN 0.298 nan 8.270 nan 0.000 0.465 41 F N 3.423 123.263 119.950 -0.183 0.000 2.495 41 F HA 0.428 4.955 4.527 -0.000 0.000 0.327 41 F C -0.371 175.303 175.800 -0.211 0.000 1.103 41 F CA -0.972 56.904 58.000 -0.207 0.000 0.949 41 F CB 1.933 40.854 39.000 -0.131 0.000 1.142 41 F HN 0.147 nan 8.300 nan 0.000 0.457 42 L N 4.296 125.453 121.223 -0.110 0.000 2.353 42 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 42 L C -1.223 175.654 176.870 0.012 0.000 1.003 42 L CA -0.430 54.368 54.840 -0.069 0.000 0.862 42 L CB 0.590 42.573 42.059 -0.126 0.000 1.221 42 L HN 0.664 nan 8.230 nan 0.000 0.430 43 C N 6.187 125.508 119.300 0.035 0.000 2.442 43 C HA 0.382 4.842 4.460 -0.000 0.000 0.362 43 C C 0.762 175.772 174.990 0.034 0.000 1.242 43 C CA -0.636 58.403 59.018 0.034 0.000 1.741 43 C CB -0.661 27.095 27.740 0.027 0.000 2.378 43 C HN 0.594 nan 8.230 nan 0.000 0.549 44 L N 3.869 125.106 121.223 0.023 0.000 2.357 44 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 44 L C 0.541 177.472 176.870 0.102 0.000 1.080 44 L CA -0.227 54.638 54.840 0.042 0.000 0.803 44 L CB 0.581 42.608 42.059 -0.054 0.000 1.174 44 L HN 0.532 nan 8.230 nan 0.000 0.443 45 E N 1.646 121.913 120.200 0.111 0.000 2.349 45 E HA 0.052 4.402 4.350 -0.000 0.000 0.265 45 E C 0.457 177.155 176.600 0.164 0.000 1.064 45 E CA -0.248 56.222 56.400 0.116 0.000 0.886 45 E CB 1.404 31.160 29.700 0.092 0.000 1.036 45 E HN 0.402 nan 8.360 nan 0.000 0.413 46 K N 1.714 122.201 120.400 0.145 0.000 2.113 46 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 46 K C 1.078 177.740 176.600 0.104 0.000 1.047 46 K CA 1.794 58.165 56.287 0.140 0.000 0.928 46 K CB 0.185 32.736 32.500 0.085 0.000 0.716 46 K HN 0.286 nan 8.250 nan 0.000 0.446 47 E N 0.644 120.905 120.200 0.101 0.000 2.204 47 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 47 E C 1.163 177.891 176.600 0.214 0.000 0.989 47 E CA 1.247 57.714 56.400 0.112 0.000 0.824 47 E CB 0.033 29.792 29.700 0.097 0.000 0.756 47 E HN 0.358 nan 8.360 nan 0.000 0.477 48 D N -0.776 119.758 120.400 0.223 0.000 2.350 48 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 48 D C -0.477 176.060 176.300 0.394 0.000 1.031 48 D CA 0.192 54.350 54.000 0.263 0.000 0.861 48 D CB 0.247 41.150 40.800 0.172 0.000 0.926 48 D HN 0.054 nan 8.370 nan 0.000 0.520 49 F N 1.607 121.672 119.950 0.191 0.000 2.310 49 F HA 0.233 4.759 4.527 -0.000 0.000 0.365 49 F C -0.744 175.118 175.800 0.103 0.000 1.080 49 F CA -1.581 56.538 58.000 0.198 0.000 1.187 49 F CB -0.505 38.632 39.000 0.228 0.000 1.465 49 F HN -0.170 nan 8.300 nan 0.000 0.496 50 Y N 6.114 126.419 120.300 0.009 0.000 2.623 50 Y HA 0.069 4.619 4.550 -0.000 0.000 0.341 50 Y C 0.181 175.820 175.900 -0.436 0.000 1.292 50 Y CA -0.773 57.173 58.100 -0.256 0.000 1.840 50 Y CB -0.714 37.667 38.460 -0.132 0.000 1.865 50 Y HN 0.458 nan 8.280 nan 0.000 0.440 51 Y N 0.356 120.316 120.300 -0.566 0.000 2.357 51 Y HA 0.437 4.988 4.550 0.000 0.000 0.340 51 Y C -2.234 173.411 175.900 -0.426 0.000 1.260 51 Y CA -3.852 53.818 58.100 -0.716 0.000 1.425 51 Y CB -0.651 37.159 38.460 -1.083 0.000 1.326 51 Y HN 0.226 nan 8.280 nan 0.000 0.580 52 P HA -0.168 nan 4.420 nan 0.000 0.266 52 P C 0.251 177.573 177.300 0.037 0.000 1.180 52 P CA 0.205 63.266 63.100 -0.065 0.000 0.765 52 P CB 0.154 31.768 31.700 -0.143 0.000 0.806 53 F N 1.484 121.363 119.950 -0.119 0.000 2.407 53 F HA -0.059 4.468 4.527 0.000 0.000 0.299 53 F C 1.154 176.945 175.800 -0.015 0.000 1.097 53 F CA 1.076 59.020 58.000 -0.095 0.000 1.422 53 F CB -1.145 37.800 39.000 -0.092 0.000 1.067 53 F HN 0.209 nan 8.300 nan 0.000 0.539 54 D N -0.230 119.760 120.400 -0.683 0.000 2.349 54 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 54 D C 0.784 176.965 176.300 -0.199 0.000 1.063 54 D CA -0.072 53.612 54.000 -0.526 0.000 0.847 54 D CB -0.133 40.282 40.800 -0.641 0.000 0.933 54 D HN 0.222 nan 8.370 nan 0.000 0.513 55 R N 0.529 120.975 120.500 -0.090 0.000 2.541 55 R HA 0.492 4.832 4.340 -0.000 0.000 0.254 55 R C 0.272 176.545 176.300 -0.045 0.000 1.130 55 R CA -0.339 55.737 56.100 -0.041 0.000 1.152 55 R CB 1.100 31.320 30.300 -0.133 0.000 1.222 55 R HN 0.109 nan 8.270 nan 0.000 0.579 56 S N -1.029 114.562 115.700 -0.181 0.000 2.726 56 S HA 0.194 4.664 4.470 -0.000 0.000 0.308 56 S C 0.058 174.252 174.600 -0.676 0.000 1.115 56 S CA -0.487 57.565 58.200 -0.247 0.000 0.965 56 S CB 1.328 64.463 63.200 -0.107 0.000 1.145 56 S HN 0.670 nan 8.310 nan 0.000 0.532 57 D N -0.497 119.646 120.400 -0.429 0.000 2.371 57 D HA 0.010 4.650 4.640 -0.000 0.000 0.234 57 D C 0.331 176.532 176.300 -0.165 0.000 1.049 57 D CA 0.291 54.056 54.000 -0.391 0.000 0.907 57 D CB -0.392 40.405 40.800 -0.006 0.000 0.891 57 D HN 0.473 nan 8.370 nan 0.000 0.531 58 D N -0.656 119.663 120.400 -0.135 0.000 2.350 58 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 58 D C -0.077 176.246 176.300 0.038 0.000 1.031 58 D CA -0.220 53.770 54.000 -0.017 0.000 0.861 58 D CB -0.433 40.359 40.800 -0.014 0.000 0.926 58 D HN 0.315 nan 8.370 nan 0.000 0.520 59 Y N 1.492 121.692 120.300 -0.167 0.000 2.916 59 Y HA -0.132 4.418 4.550 -0.000 0.000 0.344 59 Y C 0.005 176.035 175.900 0.217 0.000 1.282 59 Y CA 0.785 58.862 58.100 -0.038 0.000 1.604 59 Y CB 0.243 38.566 38.460 -0.229 0.000 1.207 59 Y HN -0.264 nan 8.280 nan 0.000 0.561 60 T N 5.926 120.338 114.554 -0.235 0.000 2.881 60 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 60 T C -1.097 173.502 174.700 -0.168 0.000 1.000 60 T CA -0.700 61.363 62.100 -0.061 0.000 0.978 60 T CB 1.272 70.120 68.868 -0.032 0.000 0.997 60 T HN 0.337 nan 8.240 nan 0.000 0.443 61 V N 4.471 124.416 119.914 0.051 0.000 2.513 61 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 61 V C -0.447 175.750 176.094 0.171 0.000 1.035 61 V CA -0.800 61.553 62.300 0.088 0.000 0.889 61 V CB 1.649 33.574 31.823 0.170 0.000 0.988 61 V HN 0.790 nan 8.190 nan 0.000 0.440 62 I N 3.830 124.441 120.570 0.069 0.000 2.447 62 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 62 I C -0.304 175.842 176.117 0.050 0.000 1.023 62 I CA -0.327 60.986 61.300 0.022 0.000 1.083 62 I CB 1.949 39.897 38.000 -0.087 0.000 1.245 62 I HN 0.673 nan 8.210 nan 0.000 0.434 63 E N 7.996 128.251 120.200 0.092 0.000 2.158 63 E HA 0.586 4.936 4.350 -0.000 0.000 0.271 63 E C -1.470 175.150 176.600 0.033 0.000 0.911 63 E CA -0.568 55.890 56.400 0.096 0.000 0.767 63 E CB 1.589 31.415 29.700 0.209 0.000 1.120 63 E HN 0.536 nan 8.360 nan 0.000 0.405 64 I N 3.924 124.515 120.570 0.035 0.000 2.436 64 I HA 0.333 4.502 4.170 -0.000 0.000 0.289 64 I C -0.395 175.786 176.117 0.107 0.000 1.010 64 I CA -1.012 60.316 61.300 0.047 0.000 1.098 64 I CB 1.736 39.739 38.000 0.006 0.000 1.266 64 I HN 0.395 nan 8.210 nan 0.000 0.434 65 N N 6.520 125.331 118.700 0.185 0.000 2.392 65 N HA 0.589 5.329 4.740 -0.000 0.000 0.283 65 N C -1.270 174.491 175.510 0.419 0.000 1.003 65 N CA -0.532 52.696 53.050 0.297 0.000 0.892 65 N CB 2.530 41.198 38.487 0.302 0.000 1.193 65 N HN 0.236 nan 8.380 nan 0.000 0.487 66 L N 1.624 123.064 121.223 0.362 0.000 2.371 66 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 66 L C 0.251 177.248 176.870 0.211 0.000 1.006 66 L CA -0.540 54.421 54.840 0.201 0.000 0.818 66 L CB 1.765 43.882 42.059 0.097 0.000 1.354 66 L HN 0.416 nan 8.230 nan 0.000 0.415 67 M N 1.860 121.384 119.600 -0.127 0.000 2.200 67 M HA 0.352 4.832 4.480 -0.000 0.000 0.355 67 M C 0.495 176.815 176.300 0.034 0.000 1.283 67 M CA -0.371 54.867 55.300 -0.105 0.000 1.124 67 M CB 1.048 33.439 32.600 -0.348 0.000 1.625 67 M HN 0.745 nan 8.290 nan 0.000 0.463 68 A N 2.590 125.473 122.820 0.105 0.000 2.520 68 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 68 A C 1.075 178.685 177.584 0.043 0.000 1.065 68 A CA 0.796 52.879 52.037 0.076 0.000 0.764 68 A CB -0.128 18.925 19.000 0.088 0.000 1.002 68 A HN 1.112 nan 8.150 nan 0.000 0.502 69 G N 1.351 110.170 108.800 0.033 0.000 3.611 69 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 69 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 69 G C 0.470 175.377 174.900 0.011 0.000 1.023 69 G CA -0.109 45.004 45.100 0.021 0.000 0.887 69 G HN 0.797 nan 8.290 nan 0.000 0.420 70 R N 0.584 121.087 120.500 0.006 0.000 2.738 70 R HA 0.579 4.919 4.340 -0.000 0.000 0.268 70 R C 0.792 177.094 176.300 0.004 0.000 1.062 70 R CA 0.023 56.122 56.100 -0.002 0.000 1.158 70 R CB 0.365 30.659 30.300 -0.010 0.000 1.046 70 R HN 0.227 nan 8.270 nan 0.000 0.493 71 M N 1.598 121.197 119.600 -0.000 0.000 2.242 71 M HA -0.051 4.429 4.480 -0.000 0.000 0.344 71 M C 1.605 177.908 176.300 0.005 0.000 1.140 71 M CA 0.450 55.751 55.300 0.003 0.000 1.160 71 M CB 1.128 33.727 32.600 -0.001 0.000 1.491 71 M HN 0.713 nan 8.290 nan 0.000 0.459 72 E N 2.083 122.289 120.200 0.009 0.000 2.085 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 72 E C 1.537 178.142 176.600 0.010 0.000 0.994 72 E CA 1.794 58.201 56.400 0.012 0.000 0.801 72 E CB -0.044 29.664 29.700 0.014 0.000 0.743 72 E HN 1.028 nan 8.360 nan 0.000 0.453 73 G N -0.518 108.286 108.800 0.007 0.000 2.443 73 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 73 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 73 G C 1.517 176.418 174.900 0.001 0.000 1.131 73 G CA 1.084 46.188 45.100 0.006 0.000 0.775 73 G HN 0.261 nan 8.290 nan 0.000 0.547 74 T N 0.666 115.217 114.554 -0.004 0.000 2.812 74 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 74 T C 2.329 177.020 174.700 -0.014 0.000 1.042 74 T CA 1.132 63.224 62.100 -0.013 0.000 1.140 74 T CB -0.070 68.787 68.868 -0.020 0.000 0.870 74 T HN 0.283 nan 8.240 nan 0.000 0.445 75 K N 1.184 121.579 120.400 -0.007 0.000 2.026 75 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 75 K C 2.420 179.018 176.600 -0.003 0.000 1.048 75 K CA 1.169 57.452 56.287 -0.007 0.000 0.929 75 K CB -0.097 32.405 32.500 0.004 0.000 0.713 75 K HN 0.260 nan 8.250 nan 0.000 0.439 76 K N 0.522 120.927 120.400 0.009 0.000 2.103 76 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 76 K C 2.273 178.886 176.600 0.022 0.000 1.048 76 K CA 0.999 57.299 56.287 0.021 0.000 0.930 76 K CB -0.093 32.423 32.500 0.028 0.000 0.716 76 K HN 0.090 nan 8.250 nan 0.000 0.444 77 R N 1.045 121.552 120.500 0.011 0.000 2.080 77 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 77 R C 2.397 178.697 176.300 0.001 0.000 1.137 77 R CA 1.428 57.533 56.100 0.009 0.000 0.943 77 R CB -0.536 29.762 30.300 -0.004 0.000 0.846 77 R HN 0.143 nan 8.270 nan 0.000 0.431 78 L N 1.407 122.618 121.223 -0.020 0.000 2.013 78 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 78 L C 2.102 178.938 176.870 -0.057 0.000 1.073 78 L CA 1.753 56.568 54.840 -0.040 0.000 0.753 78 L CB -0.534 41.494 42.059 -0.053 0.000 0.890 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 I N -0.707 119.829 120.570 -0.056 0.000 2.179 79 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 79 I C 2.482 178.560 176.117 -0.065 0.000 1.088 79 I CA 1.597 62.828 61.300 -0.115 0.000 1.357 79 I CB -0.326 37.643 38.000 -0.052 0.000 1.051 79 I HN 0.250 nan 8.210 nan 0.000 0.409 80 K N 0.275 120.719 120.400 0.073 0.000 2.057 80 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 80 K C 2.152 178.833 176.600 0.135 0.000 1.050 80 K CA 1.373 57.769 56.287 0.180 0.000 0.935 80 K CB -0.087 32.494 32.500 0.134 0.000 0.715 80 K HN 0.222 nan 8.250 nan 0.000 0.439 81 M N 0.342 119.977 119.600 0.058 0.000 2.117 81 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 81 M C 1.991 178.311 176.300 0.034 0.000 1.065 81 M CA 1.523 56.852 55.300 0.048 0.000 1.114 81 M CB -0.292 32.318 32.600 0.017 0.000 1.361 81 M HN 0.115 nan 8.290 nan 0.000 0.408 82 L N -1.069 120.128 121.223 -0.042 0.000 2.093 82 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 82 L C 2.316 179.150 176.870 -0.060 0.000 1.085 82 L CA 1.365 56.146 54.840 -0.099 0.000 0.755 82 L CB -0.559 41.370 42.059 -0.217 0.000 0.904 82 L HN 0.190 nan 8.230 nan 0.000 0.435 83 F N -0.215 119.740 119.950 0.009 0.000 2.069 83 F HA -0.284 4.242 4.527 -0.000 0.000 0.298 83 F C 2.754 178.573 175.800 0.033 0.000 1.113 83 F CA 1.387 59.390 58.000 0.006 0.000 1.214 83 F CB -0.315 38.691 39.000 0.010 0.000 0.978 83 F HN 0.001 nan 8.300 nan 0.000 0.474 84 S N 0.101 115.970 115.700 0.282 0.000 2.377 84 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 84 S C 1.884 176.630 174.600 0.243 0.000 1.042 84 S CA 1.690 60.064 58.200 0.291 0.000 1.086 84 S CB -0.520 62.814 63.200 0.223 0.000 0.995 84 S HN 0.343 nan 8.310 nan 0.000 0.428 85 E N 1.169 121.461 120.200 0.153 0.000 2.086 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 85 E C 2.203 178.849 176.600 0.077 0.000 1.012 85 E CA 1.106 57.571 56.400 0.107 0.000 0.812 85 E CB -0.640 29.097 29.700 0.060 0.000 0.743 85 E HN 0.510 nan 8.360 nan 0.000 0.453 86 L N 0.325 121.579 121.223 0.052 0.000 2.056 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 86 L C 2.691 179.557 176.870 -0.008 0.000 1.078 86 L CA 1.362 56.216 54.840 0.023 0.000 0.749 86 L CB -0.495 41.575 42.059 0.018 0.000 0.901 86 L HN 0.141 nan 8.230 nan 0.000 0.433 87 E N -0.050 120.124 120.200 -0.044 0.000 2.016 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 87 E C 2.181 178.592 176.600 -0.314 0.000 0.985 87 E CA 1.314 57.581 56.400 -0.222 0.000 0.802 87 E CB -0.118 29.354 29.700 -0.381 0.000 0.762 87 E HN 0.387 nan 8.360 nan 0.000 0.448 88 Y N 0.261 120.587 120.300 0.043 0.000 2.457 88 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 88 Y C 1.784 177.700 175.900 0.025 0.000 1.125 88 Y CA 0.885 59.003 58.100 0.031 0.000 1.254 88 Y CB 0.297 38.775 38.460 0.030 0.000 1.012 88 Y HN -0.008 nan 8.280 nan 0.000 0.555 89 K N -1.486 118.979 120.400 0.109 0.000 2.399 89 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 89 K C 0.947 177.569 176.600 0.037 0.000 1.103 89 K CA 0.264 56.598 56.287 0.077 0.000 0.986 89 K CB 0.444 32.990 32.500 0.077 0.000 0.952 89 K HN 0.160 nan 8.250 nan 0.000 0.541 90 L N -0.948 120.285 121.223 0.016 0.000 2.781 90 L HA 0.271 4.611 4.340 -0.000 0.000 0.245 90 L C 0.849 177.712 176.870 -0.012 0.000 1.118 90 L CA 0.275 55.117 54.840 0.003 0.000 0.918 90 L CB 1.235 43.297 42.059 0.005 0.000 1.246 90 L HN 0.308 nan 8.230 nan 0.000 0.526 91 G N 0.977 109.756 108.800 -0.035 0.000 2.143 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 91 G C 0.180 175.048 174.900 -0.052 0.000 0.991 91 G CA 0.056 45.123 45.100 -0.055 0.000 0.689 91 G HN 0.243 nan 8.290 nan 0.000 0.522 92 I N 1.309 121.854 120.570 -0.043 0.000 2.304 92 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 92 I C 1.152 177.254 176.117 -0.024 0.000 1.018 92 I CA -0.762 60.525 61.300 -0.022 0.000 1.260 92 I CB 0.776 38.774 38.000 -0.003 0.000 1.390 92 I HN 0.035 nan 8.210 nan 0.000 0.475 93 R N 4.235 124.724 120.500 -0.019 0.000 2.537 93 R HA 0.186 4.526 4.340 -0.000 0.000 0.280 93 R C 1.319 177.648 176.300 0.048 0.000 1.058 93 R CA 0.005 56.098 56.100 -0.012 0.000 1.057 93 R CB 0.699 30.998 30.300 -0.003 0.000 0.973 93 R HN 0.824 nan 8.270 nan 0.000 0.438 94 A N 2.910 125.744 122.820 0.024 0.000 2.042 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 94 A C 1.635 179.194 177.584 -0.041 0.000 1.167 94 A CA 1.399 53.428 52.037 -0.014 0.000 0.649 94 A CB -0.609 18.191 19.000 -0.334 0.000 0.809 94 A HN 0.775 nan 8.150 nan 0.000 0.457 95 H N -0.921 118.118 119.070 -0.052 0.000 2.457 95 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 95 H C 0.467 175.865 175.328 0.117 0.000 1.064 95 H CA 1.395 57.445 56.048 0.004 0.000 1.330 95 H CB 0.198 29.950 29.762 -0.015 0.000 1.395 95 H HN 0.434 nan 8.280 nan 0.000 0.541 96 D N 0.634 121.146 120.400 0.186 0.000 2.336 96 D HA 0.089 4.729 4.640 -0.000 0.000 0.228 96 D C -0.306 175.933 176.300 -0.102 0.000 1.120 96 D CA 0.159 54.262 54.000 0.171 0.000 0.839 96 D CB 0.700 41.561 40.800 0.102 0.000 0.932 96 D HN -0.002 nan 8.370 nan 0.000 0.509 97 V N 0.920 120.822 119.914 -0.021 0.000 2.531 97 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 97 V C -0.137 175.962 176.094 0.009 0.000 1.034 97 V CA -0.867 61.395 62.300 -0.062 0.000 0.865 97 V CB 2.862 34.785 31.823 0.167 0.000 0.995 97 V HN -0.063 nan 8.190 nan 0.000 0.424 98 E N 5.042 125.136 120.200 -0.178 0.000 2.210 98 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 98 E C -1.691 174.866 176.600 -0.071 0.000 0.883 98 E CA -0.585 55.798 56.400 -0.029 0.000 0.761 98 E CB 1.942 31.661 29.700 0.032 0.000 1.156 98 E HN 0.654 nan 8.360 nan 0.000 0.412 99 I N 2.612 123.144 120.570 -0.062 0.000 2.647 99 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 99 I C -0.894 175.204 176.117 -0.032 0.000 1.078 99 I CA -0.723 60.516 61.300 -0.100 0.000 1.048 99 I CB 2.687 40.540 38.000 -0.244 0.000 1.239 99 I HN 0.477 nan 8.210 nan 0.000 0.421 100 T N 5.780 120.328 114.554 -0.011 0.000 2.991 100 T HA 0.550 4.900 4.350 -0.000 0.000 0.303 100 T C -0.469 174.241 174.700 0.016 0.000 1.015 100 T CA -0.373 61.734 62.100 0.013 0.000 1.007 100 T CB 1.570 70.457 68.868 0.032 0.000 1.034 100 T HN 0.249 nan 8.240 nan 0.000 0.446 101 I N 3.432 124.012 120.570 0.018 0.000 2.315 101 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 101 I C 0.215 176.361 176.117 0.049 0.000 1.006 101 I CA -0.623 60.695 61.300 0.030 0.000 1.265 101 I CB 0.933 38.945 38.000 0.019 0.000 1.387 101 I HN 0.323 nan 8.210 nan 0.000 0.475 102 K N 6.924 127.366 120.400 0.070 0.000 2.265 102 K HA 0.509 4.829 4.320 -0.000 0.000 0.267 102 K C -0.870 175.800 176.600 0.117 0.000 0.994 102 K CA -0.664 55.669 56.287 0.076 0.000 0.860 102 K CB 1.722 34.259 32.500 0.062 0.000 1.099 102 K HN 0.511 nan 8.250 nan 0.000 0.448 103 E N 2.612 122.876 120.200 0.108 0.000 2.195 103 E HA 0.237 4.587 4.350 -0.000 0.000 0.271 103 E C -0.918 175.771 176.600 0.149 0.000 0.923 103 E CA -0.935 55.556 56.400 0.152 0.000 0.790 103 E CB 1.803 31.569 29.700 0.109 0.000 1.155 103 E HN 0.314 nan 8.360 nan 0.000 0.402 104 Q N 1.432 121.380 119.800 0.245 0.000 2.413 104 Q HA 0.395 4.735 4.340 -0.000 0.000 0.276 104 Q C -2.656 173.462 176.000 0.197 0.000 1.099 104 Q CA -2.214 53.679 55.803 0.151 0.000 0.814 104 Q CB 1.427 30.180 28.738 0.024 0.000 1.379 104 Q HN 0.248 nan 8.270 nan 0.000 0.436 105 P HA -0.035 nan 4.420 nan 0.000 0.267 105 P C -0.187 177.173 177.300 0.099 0.000 1.200 105 P CA 0.236 63.362 63.100 0.043 0.000 0.772 105 P CB 0.716 32.367 31.700 -0.082 0.000 0.855 106 A N 3.483 126.392 122.820 0.148 0.000 1.917 106 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 106 A C 1.907 179.589 177.584 0.164 0.000 1.182 106 A CA 1.972 54.111 52.037 0.170 0.000 0.633 106 A CB -1.767 17.304 19.000 0.119 0.000 0.819 106 A HN 0.816 nan 8.150 nan 0.000 0.448 107 H N -1.991 117.147 119.070 0.114 0.000 2.543 107 H HA -0.056 4.500 4.556 -0.000 0.000 0.286 107 H C 1.449 176.820 175.328 0.071 0.000 1.037 107 H CA 1.392 57.481 56.048 0.069 0.000 1.250 107 H CB -0.665 29.121 29.762 0.039 0.000 1.373 107 H HN 0.417 nan 8.280 nan 0.000 0.580 108 C N 0.307 119.436 119.300 -0.286 0.000 2.697 108 C HA 0.162 4.622 4.460 -0.000 0.000 0.267 108 C C 0.225 175.143 174.990 -0.120 0.000 1.278 108 C CA -0.596 58.284 59.018 -0.229 0.000 1.708 108 C CB -1.720 25.829 27.740 -0.318 0.000 1.860 108 C HN 0.487 nan 8.230 nan 0.000 0.589 109 W N 0.200 121.449 121.300 -0.084 0.000 2.570 109 W HA 0.557 5.217 4.660 0.000 0.000 0.337 109 W C 0.315 176.750 176.519 -0.139 0.000 1.067 109 W CA -0.069 57.259 57.345 -0.029 0.000 1.229 109 W CB 1.095 30.610 29.460 0.092 0.000 1.355 109 W HN 0.132 nan 8.180 nan 0.000 0.555 110 G N 2.730 111.625 108.800 0.159 0.000 2.707 110 G HA2 0.761 4.721 3.960 -0.000 0.000 0.299 110 G HA3 0.761 4.721 3.960 -0.000 0.000 0.299 110 G C -1.901 173.017 174.900 0.030 0.000 1.442 110 G CA -0.693 44.363 45.100 -0.073 0.000 1.009 110 G HN 0.436 nan 8.290 nan 0.000 0.515 111 F N -0.765 119.250 119.950 0.109 0.000 2.665 111 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 111 F C 0.317 176.142 175.800 0.040 0.000 1.112 111 F CA -1.729 56.316 58.000 0.075 0.000 0.972 111 F CB 1.495 40.538 39.000 0.072 0.000 1.295 111 F HN 0.552 nan 8.300 nan 0.000 0.440 112 R N 1.437 122.087 120.500 0.250 0.000 3.251 112 R HA -0.066 4.274 4.340 -0.000 0.000 0.249 112 R C 1.132 177.468 176.300 0.059 0.000 0.949 112 R CA 1.005 57.196 56.100 0.153 0.000 0.645 112 R CB -1.703 28.722 30.300 0.207 0.000 1.065 112 R HN 1.942 nan 8.270 nan 0.000 0.452 113 G N -1.161 107.653 108.800 0.023 0.000 2.205 113 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 113 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 113 G C 0.248 175.113 174.900 -0.058 0.000 0.977 113 G CA 1.188 46.280 45.100 -0.013 0.000 0.652 113 G HN 0.427 nan 8.290 nan 0.000 0.539 114 M N 0.220 119.743 119.600 -0.129 0.000 2.762 114 M HA 0.582 5.062 4.480 -0.000 0.000 0.306 114 M C 0.678 176.803 176.300 -0.292 0.000 1.223 114 M CA -0.268 54.924 55.300 -0.180 0.000 0.896 114 M CB 1.921 34.411 32.600 -0.184 0.000 1.684 114 M HN 0.247 nan 8.290 nan 0.000 0.491 115 T N -1.973 112.455 114.554 -0.210 0.000 2.928 115 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 115 T C 1.116 175.671 174.700 -0.242 0.000 1.008 115 T CA -0.456 61.532 62.100 -0.187 0.000 1.057 115 T CB 1.385 70.226 68.868 -0.045 0.000 1.018 115 T HN 0.814 nan 8.240 nan 0.000 0.493 116 G N 1.373 110.059 108.800 -0.190 0.000 2.475 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 116 G C 1.135 176.047 174.900 0.020 0.000 1.125 116 G CA 0.936 45.990 45.100 -0.078 0.000 0.755 116 G HN 0.951 nan 8.290 nan 0.000 0.565 117 D N 0.216 120.642 120.400 0.043 0.000 2.363 117 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 117 D C 0.803 177.118 176.300 0.026 0.000 1.020 117 D CA 0.326 54.361 54.000 0.058 0.000 0.892 117 D CB 0.061 40.916 40.800 0.091 0.000 0.900 117 D HN 0.441 nan 8.370 nan 0.000 0.531 118 E N 0.000 120.196 120.200 -0.007 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 118 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440